For BMRB entry 18942: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.468 115.468 119.933 -4.465 RESID 2 (T): C 174.211 174.211 174.023 0.188 RESID 2 (T): CA 61.939 61.939 61.687 0.252 RESID 2 (T): CB 70.018 70.018 68.195 1.823 RESID 2 (T): H 8.002 8.002 8.604 -0.602 RESID 3 (Q): N 122.804 122.804 120.260 2.544 RESID 3 (Q): C 174.443 174.443 174.477 -0.034 RESID 3 (Q): CA 56.560 56.560 54.712 1.848 RESID 3 (Q): CB 30.049 30.049 30.547 -0.498 RESID 3 (Q): H 8.225 8.225 7.664 0.561 RESID 4 (L): N 120.941 120.941 114.032 6.909 RESID 4 (L): C 174.867 174.867 174.866 0.001 RESID 4 (L): CA 54.500 54.500 53.525 0.975 RESID 4 (L): CB 47.427 47.427 45.820 1.607 RESID 4 (L): H 6.832 6.832 7.981 -1.149 RESID 5 (D): N 125.936 125.936 122.001 3.935 RESID 5 (D): C 173.417 173.417 175.288 -1.871 RESID 5 (D): CA 54.607 54.607 54.916 -0.309 RESID 5 (D): CB 42.393 42.393 41.515 0.878 RESID 5 (D): H 8.760 8.760 8.429 0.331 RESID 6 (I): N 122.489 122.489 124.935 -2.446 RESID 6 (I): CA 60.118 60.118 59.993 0.125 RESID 6 (I): CB 39.794 39.794 41.234 -1.440 RESID 6 (I): H 8.897 8.897 9.314 -0.417 RESID 7 (V): N 124.979 124.979 125.980 -1.001 RESID 7 (V): CA 60.066 60.066 59.402 0.664 RESID 7 (V): CB 34.162 34.162 35.448 -1.286 RESID 7 (V): H 9.009 9.009 9.164 -0.155 RESID 8 (I): N 127.861 127.861 128.045 -0.184 RESID 8 (I): CA 59.841 59.841 58.203 1.638 RESID 8 (I): CB 38.016 38.016 39.009 -0.993 RESID 8 (I): H 8.758 8.758 9.234 -0.476 RESID 9 (V): N 129.205 129.205 127.387 1.818 RESID 9 (V): C 173.949 173.949 175.107 -1.158 RESID 9 (V): CA 61.475 61.475 60.877 0.598 RESID 9 (V): CB 32.396 32.396 32.785 -0.389 RESID 9 (V): H 9.713 9.713 9.225 0.488 RESID 10 (L): N 123.753 123.753 127.137 -3.384 RESID 10 (L): C 174.175 174.175 174.541 -0.366 RESID 10 (L): CA 53.726 53.726 53.193 0.533 RESID 10 (L): CB 44.609 44.609 44.738 -0.129 RESID 10 (L): H 9.261 9.261 9.464 -0.203 RESID 11 (D): N 125.333 125.333 119.809 5.524 RESID 11 (D): C 174.405 174.405 176.277 -1.872 RESID 11 (D): CA 53.553 53.553 52.239 1.314 RESID 11 (D): CB 41.590 41.590 43.869 -2.279 RESID 11 (D): H 7.867 7.867 8.478 -0.611 RESID 12 (G): N 113.584 113.584 111.227 2.357 RESID 12 (G): C 176.010 176.010 174.041 1.969 RESID 12 (G): CA 44.714 44.714 44.528 0.186 RESID 12 (G): H 8.825 8.825 8.225 0.600 RESID 13 (S): N 114.408 114.408 117.295 -2.887 RESID 13 (S): C 173.728 173.728 176.093 -2.365 RESID 13 (S): CA 58.607 58.607 57.751 0.856 RESID 13 (S): CB 64.366 64.366 64.950 -0.584 RESID 13 (S): H 8.668 8.668 8.694 -0.026 RESID 14 (N): N 117.122 117.122 118.582 -1.460 RESID 14 (N): C 175.323 175.323 176.266 -0.943 RESID 14 (N): CA 55.132 55.132 55.262 -0.130 RESID 14 (N): CB 37.735 37.735 38.170 -0.435 RESID 14 (N): H 8.800 8.800 8.447 0.353 RESID 15 (S): N 109.840 109.840 113.188 -3.348 RESID 15 (S): C 175.252 175.252 174.840 0.412 RESID 15 (S): CA 60.352 60.352 59.504 0.848 RESID 15 (S): CB 62.281 62.281 63.739 -1.458 RESID 15 (S): H 8.949 8.949 7.639 1.310 RESID 16 (I): N 125.955 125.955 122.856 3.099 RESID 16 (I): C 175.772 175.772 175.054 0.718 RESID 16 (I): CA 59.419 59.419 60.102 -0.683 RESID 16 (I): CB 34.858 34.858 38.739 -3.881 RESID 16 (I): H 7.463 7.463 7.487 -0.024 RESID 17 (Y): N 125.148 125.148 126.544 -1.396 RESID 17 (Y): CA 55.534 55.534 54.796 0.738 RESID 17 (Y): CB 42.633 42.633 37.343 5.290 RESID 17 (Y): H 8.097 8.097 8.423 -0.326 RESID 18 (P): C 177.356 177.356 177.450 -0.094 RESID 18 (P): CA 62.705 62.705 63.638 -0.932 RESID 18 (P): CB 32.970 32.970 31.701 1.269 RESID 19 (W): N 125.777 125.777 127.829 -2.052 RESID 19 (W): C 177.067 177.067 177.235 -0.168 RESID 19 (W): CA 59.646 59.646 59.395 0.251 RESID 19 (W): CB 29.690 29.690 29.798 -0.108 RESID 19 (W): H 9.064 9.064 9.093 -0.029 RESID 20 (D): N 112.639 112.639 118.728 -6.089 RESID 20 (D): C 178.681 178.681 178.506 0.175 RESID 20 (D): CA 56.214 56.214 56.729 -0.515 RESID 20 (D): CB 40.384 40.384 40.218 0.166 RESID 20 (D): H 8.476 8.476 8.634 -0.158 RESID 21 (S): N 113.464 113.464 115.700 -2.236 RESID 21 (S): C 176.264 176.264 176.333 -0.069 RESID 21 (S): CA 61.853 61.853 61.787 0.066 RESID 21 (S): CB 63.207 63.207 63.034 0.173 RESID 21 (S): H 7.436 7.436 8.183 -0.747 RESID 22 (V): N 123.136 123.136 122.049 1.087 RESID 22 (V): C 177.581 177.581 177.008 0.573 RESID 22 (V): CA 66.778 66.778 64.946 1.832 RESID 22 (V): CB 30.884 30.884 31.408 -0.524 RESID 22 (V): H 7.130 7.130 7.836 -0.706 RESID 23 (T): N 110.025 110.025 113.991 -3.966 RESID 23 (T): C 177.587 177.587 176.419 1.168 RESID 23 (T): CA 66.080 66.080 66.227 -0.147 RESID 23 (T): CB 68.089 68.089 68.451 -0.362 RESID 23 (T): H 7.637 7.637 7.991 -0.354 RESID 24 (A): N 123.457 123.457 124.582 -1.125 RESID 24 (A): C 178.927 178.927 179.209 -0.282 RESID 24 (A): CA 55.464 55.464 54.739 0.725 RESID 24 (A): CB 18.491 18.491 18.046 0.445 RESID 24 (A): H 7.768 7.768 7.712 0.056 RESID 25 (F): N 118.072 118.072 120.318 -2.246 RESID 25 (F): CA 61.317 61.317 60.656 0.661 RESID 25 (F): CB 38.938 38.938 39.164 -0.226 RESID 25 (F): H 7.064 7.064 7.872 -0.808 RESID 26 (L): N 115.251 115.251 119.502 -4.251 RESID 26 (L): CA 57.703 57.703 57.970 -0.267 RESID 26 (L): CB 42.305 42.305 41.234 1.071 RESID 26 (L): H 8.016 8.016 8.673 -0.657 RESID 27 (N): N 114.759 114.759 118.858 -4.099 RESID 27 (N): CA 57.523 57.523 56.925 0.598 RESID 27 (N): CB 40.709 40.709 38.242 2.467 RESID 27 (N): H 7.842 7.842 8.280 -0.438 RESID 28 (D): N 116.899 116.899 120.282 -3.383 RESID 28 (D): CA 56.609 56.609 57.114 -0.505 RESID 28 (D): CB 40.438 40.438 40.680 -0.242 RESID 28 (D): H 7.802 7.802 8.004 -0.202 RESID 29 (L): N 118.230 118.230 122.602 -4.372 RESID 29 (L): CA 57.824 57.824 57.898 -0.074 RESID 29 (L): CB 42.013 42.013 41.587 0.426 RESID 29 (L): H 7.970 7.970 7.711 0.259 RESID 30 (L): N 114.781 114.781 118.129 -3.348 RESID 30 (L): C 178.917 178.917 179.369 -0.452 RESID 30 (L): CA 57.693 57.693 57.046 0.647 RESID 30 (L): CB 41.544 41.544 40.237 1.307 RESID 30 (L): H 8.000 8.000 8.311 -0.311 RESID 31 (E): N 113.705 113.705 117.785 -4.080 RESID 31 (E): C 177.554 177.554 178.868 -1.314 RESID 31 (E): CA 58.445 58.445 59.284 -0.839 RESID 31 (E): CB 29.424 29.424 29.704 -0.280 RESID 31 (E): H 7.880 7.880 8.068 -0.188 RESID 32 (R): N 114.470 114.470 115.884 -1.414 RESID 32 (R): C 175.851 175.851 177.124 -1.273 RESID 32 (R): CA 55.549 55.549 56.745 -1.196 RESID 32 (R): CB 30.586 30.586 30.767 -0.181 RESID 32 (R): H 7.014 7.014 7.449 -0.435 RESID 33 (M): N 116.853 116.853 118.421 -1.568 RESID 33 (M): C 174.809 174.809 175.847 -1.038 RESID 33 (M): CA 54.694 54.694 54.292 0.402 RESID 33 (M): CB 35.436 35.436 32.519 2.917 RESID 33 (M): H 7.528 7.528 7.366 0.162 RESID 34 (D): N 123.345 123.345 126.208 -2.863 RESID 34 (D): C 173.878 173.878 175.197 -1.319 RESID 34 (D): CA 53.172 53.172 54.488 -1.316 RESID 34 (D): CB 40.891 40.891 39.895 0.996 RESID 34 (D): H 8.784 8.784 8.682 0.102 RESID 35 (I): N 123.293 123.293 123.685 -0.392 RESID 35 (I): C 176.589 176.589 175.884 0.705 RESID 35 (I): CA 58.830 58.830 60.623 -1.793 RESID 35 (I): CB 38.073 38.073 36.876 1.197 RESID 35 (I): H 7.188 7.188 7.520 -0.332 RESID 36 (G): N 112.822 112.822 114.434 -1.612 RESID 36 (G): CA 45.744 45.744 43.672 2.072 RESID 36 (G): H 8.748 8.748 7.747 1.001 RESID 37 (P): C 178.427 178.427 176.510 1.917 RESID 37 (P): CA 64.849 64.849 64.058 0.791 RESID 37 (P): CB 32.202 32.202 32.296 -0.094 RESID 38 (K): N 116.281 116.281 112.404 3.877 RESID 38 (K): C 176.306 176.306 174.745 1.561 RESID 38 (K): CA 54.664 54.664 55.978 -1.314 RESID 38 (K): CB 32.645 32.645 32.355 0.290 RESID 38 (K): H 8.262 8.262 7.967 0.295 RESID 39 (Q): N 121.587 121.587 118.211 3.376 RESID 39 (Q): C 176.105 176.105 174.857 1.248 RESID 39 (Q): CA 55.448 55.448 54.771 0.677 RESID 39 (Q): CB 29.540 29.540 32.157 -2.617 RESID 39 (Q): H 7.680 7.680 7.365 0.315 RESID 40 (T): N 124.944 124.944 114.822 10.122 RESID 40 (T): C 172.592 172.592 173.763 -1.171 RESID 40 (T): CA 63.650 63.650 63.157 0.493 RESID 40 (T): CB 69.597 69.597 67.155 2.442 RESID 40 (T): H 8.525 8.525 8.834 -0.309 RESID 41 (Q): N 122.782 122.782 123.771 -0.989 RESID 41 (Q): C 174.312 174.312 174.657 -0.345 RESID 41 (Q): CA 55.149 55.149 55.718 -0.569 RESID 41 (Q): CB 33.926 33.926 30.477 3.449 RESID 41 (Q): H 8.821 8.821 8.190 0.631 RESID 42 (V): N 118.560 118.560 125.380 -6.820 RESID 42 (V): C 173.505 173.505 175.558 -2.053 RESID 42 (V): CA 60.005 60.005 60.730 -0.725 RESID 42 (V): CB 36.835 36.835 34.210 2.625 RESID 42 (V): H 8.135 8.135 8.858 -0.723 RESID 43 (G): N 110.800 110.800 115.353 -4.553 RESID 43 (G): C 172.196 172.196 172.582 -0.386 RESID 43 (G): CA 43.290 43.290 43.494 -0.204 RESID 43 (G): H 8.606 8.606 8.941 -0.335 RESID 44 (I): N 115.225 115.225 126.325 -11.100 RESID 44 (I): C 174.136 174.136 175.217 -1.081 RESID 44 (I): CA 60.846 60.846 61.069 -0.223 RESID 44 (I): CB 41.252 41.252 39.237 2.015 RESID 44 (I): H 7.361 7.361 7.954 -0.593 RESID 45 (V): N 126.880 126.880 125.971 0.909 RESID 45 (V): C 173.113 173.113 174.285 -1.172 RESID 45 (V): CA 59.832 59.832 60.407 -0.575 RESID 45 (V): CB 35.735 35.735 35.023 0.712 RESID 45 (V): H 9.245 9.245 9.252 -0.007 RESID 46 (Q): N 124.650 124.650 124.497 0.153 RESID 46 (Q): C 173.879 173.879 174.723 -0.844 RESID 46 (Q): CA 53.759 53.759 53.506 0.253 RESID 46 (Q): CB 32.485 32.485 32.135 0.350 RESID 46 (Q): H 9.333 9.333 8.537 0.796 RESID 47 (Y): N 123.588 123.588 119.148 4.440 RESID 47 (Y): C 172.762 172.762 174.215 -1.453 RESID 47 (Y): CA 55.419 55.419 55.479 -0.060 RESID 47 (Y): CB 44.504 44.504 42.412 2.092 RESID 47 (Y): H 9.300 9.300 9.126 0.174 RESID 48 (G): N 107.867 107.867 109.306 -1.439 RESID 48 (G): C 172.936 172.936 173.545 -0.609 RESID 48 (G): CA 48.040 48.040 46.301 1.739 RESID 48 (G): H 7.894 7.894 8.267 -0.373 RESID 49 (E): N 127.160 127.160 120.345 6.815 RESID 49 (E): C 174.960 174.960 176.068 -1.108 RESID 49 (E): CA 58.254 58.254 57.871 0.383 RESID 49 (E): CB 30.943 30.943 29.714 1.229 RESID 49 (E): H 9.355 9.355 8.600 0.755 RESID 50 (N): N 112.730 112.730 115.703 -2.973 RESID 50 (N): C 174.229 174.229 172.900 1.329 RESID 50 (N): CA 50.806 50.806 52.689 -1.883 RESID 50 (N): CB 41.127 41.127 40.960 0.167 RESID 50 (N): H 7.494 7.494 7.834 -0.340 RESID 51 (V): N 118.965 118.965 120.530 -1.565 RESID 51 (V): C 174.904 174.904 175.536 -0.632 RESID 51 (V): CA 62.730 62.730 61.598 1.132 RESID 51 (V): CB 34.034 34.034 32.980 1.054 RESID 51 (V): H 8.647 8.647 8.616 0.031 RESID 52 (T): N 122.865 122.865 122.863 0.002 RESID 52 (T): C 173.383 173.383 173.258 0.125 RESID 52 (T): CA 61.809 61.809 61.005 0.804 RESID 52 (T): CB 71.943 71.943 70.528 1.415 RESID 52 (T): H 9.183 9.183 8.889 0.294 RESID 53 (H): N 126.441 126.441 122.798 3.643 RESID 53 (H): C 175.728 175.728 173.900 1.828 RESID 53 (H): CA 57.162 57.162 54.424 2.738 RESID 53 (H): CB 31.084 31.084 31.211 -0.127 RESID 53 (H): H 8.995 8.995 8.565 0.430 RESID 54 (E): N 126.720 126.720 125.222 1.498 RESID 54 (E): C 178.106 178.106 175.302 2.804 RESID 54 (E): CA 57.886 57.886 56.865 1.021 RESID 54 (E): CB 28.570 28.570 31.372 -2.803 RESID 54 (E): H 8.901 8.901 8.956 -0.055 RESID 55 (F): N 106.460 106.460 116.694 -10.234 RESID 55 (F): C 174.320 174.320 174.192 0.128 RESID 55 (F): CA 57.044 57.044 56.743 0.301 RESID 55 (F): CB 40.763 40.763 42.217 -1.454 RESID 55 (F): H 7.351 7.351 8.035 -0.684 RESID 56 (N): N 119.296 119.296 118.722 0.574 RESID 56 (N): CA 52.079 52.079 52.671 -0.592 RESID 56 (N): CB 39.705 39.705 39.816 -0.112 RESID 56 (N): H 8.378 8.378 8.484 -0.106 RESID 57 (L): C 175.843 175.843 177.442 -1.599 RESID 57 (L): CA 58.498 58.498 58.192 0.306 RESID 57 (L): CB 43.994 43.994 42.706 1.288 RESID 58 (N): N 108.256 108.256 113.430 -5.174 RESID 58 (N): C 177.051 177.051 174.773 2.278 RESID 58 (N): CA 50.879 50.879 52.407 -1.528 RESID 58 (N): CB 38.911 38.911 37.942 0.969 RESID 58 (N): H 7.345 7.345 7.947 -0.602 RESID 59 (K): N 121.550 121.550 119.033 2.517 RESID 59 (K): C 176.380 176.380 175.470 0.910 RESID 59 (K): CA 59.241 59.241 56.139 3.102 RESID 59 (K): CB 32.863 32.863 32.538 0.324 RESID 59 (K): H 7.793 7.793 7.497 0.296 RESID 60 (Y): N 115.388 115.388 114.254 1.134 RESID 60 (Y): C 176.551 176.551 174.309 2.242 RESID 60 (Y): CA 56.785 56.785 55.335 1.450 RESID 60 (Y): CB 40.587 40.587 39.933 0.654 RESID 60 (Y): H 8.838 8.838 7.169 1.669 RESID 61 (S): N 113.454 113.454 115.265 -1.811 RESID 61 (S): C 172.093 172.093 173.192 -1.099 RESID 61 (S): CA 57.686 57.686 58.383 -0.697 RESID 61 (S): CB 64.641 64.641 64.308 0.333 RESID 61 (S): H 8.869 8.869 9.689 -0.820 RESID 62 (S): N 110.923 110.923 114.693 -3.770 RESID 62 (S): C 174.355 174.355 174.635 -0.280 RESID 62 (S): CA 56.928 56.928 57.562 -0.634 RESID 62 (S): CB 67.154 67.154 64.560 2.594 RESID 62 (S): H 7.236 7.236 7.680 -0.444 RESID 63 (T): N 120.405 120.405 122.236 -1.831 RESID 63 (T): C 175.543 175.543 175.919 -0.376 RESID 63 (T): CA 69.245 69.245 67.649 1.596 RESID 63 (T): CB 67.203 67.203 68.724 -1.521 RESID 63 (T): H 9.263 9.263 8.411 0.852 RESID 64 (E): N 119.002 119.002 120.944 -1.942 RESID 64 (E): C 178.754 178.754 178.708 0.046 RESID 64 (E): CA 60.437 60.437 59.989 0.448 RESID 64 (E): CB 29.466 29.466 29.412 0.054 RESID 64 (E): H 8.873 8.873 7.794 1.079 RESID 65 (E): N 114.467 114.467 119.033 -4.566 RESID 65 (E): CA 59.051 59.051 59.211 -0.160 RESID 65 (E): CB 31.338 31.338 29.590 1.748 RESID 65 (E): H 7.299 7.299 7.649 -0.350 RESID 66 (V): N 118.486 118.486 119.326 -0.840 RESID 66 (V): C 176.723 176.723 177.856 -1.133 RESID 66 (V): CA 66.018 66.018 65.864 0.154 RESID 66 (V): CB 31.535 31.535 31.114 0.421 RESID 66 (V): H 7.361 7.361 7.603 -0.242 RESID 67 (L): N 119.314 119.314 121.773 -2.459 RESID 67 (L): C 180.087 180.087 178.287 1.800 RESID 67 (L): CA 58.000 58.000 57.975 0.025 RESID 67 (L): CB 41.941 41.941 41.569 0.372 RESID 67 (L): H 8.154 8.154 8.088 0.066 RESID 68 (V): N 117.110 117.110 118.663 -1.553 RESID 68 (V): C 179.736 179.736 177.779 1.957 RESID 68 (V): CA 66.193 66.193 66.736 -0.543 RESID 68 (V): CB 32.196 32.196 31.401 0.795 RESID 68 (V): H 7.110 7.110 8.115 -1.005 RESID 69 (A): N 119.661 119.661 121.315 -1.654 RESID 69 (A): C 181.653 181.653 179.199 2.454 RESID 69 (A): CA 55.080 55.080 54.880 0.200 RESID 69 (A): CB 20.080 20.080 17.408 2.672 RESID 69 (A): H 6.970 6.970 7.934 -0.964 RESID 70 (A): N 120.071 120.071 121.222 -1.151 RESID 70 (A): C 178.758 178.758 179.023 -0.265 RESID 70 (A): CA 55.103 55.103 55.279 -0.176 RESID 70 (A): CB 18.097 18.097 18.606 -0.509 RESID 70 (A): H 8.881 8.881 8.087 0.794 RESID 71 (K): N 112.889 112.889 116.021 -3.132 RESID 71 (K): C 177.551 177.551 178.068 -0.517 RESID 71 (K): CA 58.190 58.190 58.020 0.170 RESID 71 (K): CB 32.837 32.837 32.314 0.523 RESID 71 (K): H 7.124 7.124 7.643 -0.519 RESID 72 (K): N 114.633 114.633 120.943 -6.310 RESID 72 (K): C 176.789 176.789 177.185 -0.396 RESID 72 (K): CA 55.865 55.865 58.117 -2.252 RESID 72 (K): CB 33.407 33.407 33.597 -0.190 RESID 72 (K): H 7.150 7.150 7.645 -0.495 RESID 73 (I): N 120.045 120.045 122.381 -2.336 RESID 73 (I): C 176.494 176.494 174.856 1.638 RESID 73 (I): CA 63.029 63.029 61.641 1.388 RESID 73 (I): CB 37.347 37.347 36.737 0.610 RESID 73 (I): H 7.164 7.164 7.896 -0.732 RESID 74 (V): N 126.199 126.199 122.773 3.426 RESID 74 (V): C 174.021 174.021 174.186 -0.165 RESID 74 (V): CA 59.647 59.647 59.762 -0.115 RESID 74 (V): CB 33.973 33.973 33.284 0.689 RESID 74 (V): H 8.174 8.174 7.662 0.512 RESID 75 (Q): N 123.009 123.009 125.044 -2.035 RESID 75 (Q): CA 55.478 55.478 54.945 0.533 RESID 75 (Q): CB 27.131 27.131 28.950 -1.819 RESID 75 (Q): H 7.569 7.569 6.756 0.813 RESID 76 (R): N 129.740 129.740 123.377 6.363 RESID 76 (R): C 178.628 178.628 176.097 2.531 RESID 76 (R): CA 57.917 57.917 56.088 1.829 RESID 76 (R): CB 29.779 29.779 30.803 -1.024 RESID 76 (R): H 9.670 9.670 8.626 1.044 RESID 77 (G): N 106.443 106.443 104.793 1.650 RESID 77 (G): C 174.221 174.221 172.529 1.692 RESID 77 (G): CA 44.916 44.916 45.067 -0.151 RESID 77 (G): H 7.360 7.360 7.426 -0.066 RESID 78 (G): N 103.622 103.622 106.761 -3.139 RESID 78 (G): C 172.710 172.710 174.370 -1.660 RESID 78 (G): CA 46.986 46.986 44.876 2.110 RESID 78 (G): H 7.851 7.851 8.233 -0.382 RESID 79 (R): N 124.452 124.452 122.399 2.053 RESID 79 (R): C 174.484 174.484 176.892 -2.408 RESID 79 (R): CA 57.437 57.437 56.930 0.507 RESID 79 (R): CB 30.338 30.338 30.557 -0.219 RESID 79 (R): H 9.952 9.952 8.666 1.286 RESID 80 (Q): N 113.887 113.887 115.270 -1.383 RESID 80 (Q): C 173.824 173.824 173.704 0.120 RESID 80 (Q): CA 55.041 55.041 55.147 -0.106 RESID 80 (Q): CB 35.655 35.655 32.664 2.991 RESID 80 (Q): H 7.411 7.411 7.655 -0.244 RESID 81 (T): N 117.791 117.791 117.871 -0.080 RESID 81 (T): C 175.393 175.393 173.728 1.665 RESID 81 (T): CA 62.222 62.222 61.515 0.707 RESID 81 (T): CB 71.140 71.140 70.058 1.082 RESID 81 (T): H 11.198 11.198 8.448 2.750 RESID 82 (M): N 128.338 128.338 127.800 0.538 RESID 82 (M): C 175.011 175.011 176.518 -1.507 RESID 82 (M): CA 52.078 52.078 52.845 -0.767 RESID 82 (M): CB 29.146 29.146 32.236 -3.090 RESID 82 (M): H 8.679 8.679 9.266 -0.587 RESID 83 (T): N 120.032 120.032 118.450 1.582 RESID 83 (T): C 175.014 175.014 175.903 -0.889 RESID 83 (T): CA 65.627 65.627 66.204 -0.577 RESID 83 (T): CB 69.254 69.254 68.693 0.561 RESID 83 (T): H 6.986 6.986 8.564 -1.578 RESID 84 (A): N 126.207 126.207 123.147 3.060 RESID 84 (A): C 179.500 179.500 179.470 0.030 RESID 84 (A): CA 56.069 56.069 54.750 1.319 RESID 84 (A): CB 16.730 16.730 18.147 -1.417 RESID 84 (A): H 10.069 10.069 8.298 1.771 RESID 85 (L): N 119.501 119.501 118.393 1.108 RESID 85 (L): C 181.098 181.098 179.175 1.923 RESID 85 (L): CA 57.906 57.906 56.617 1.288 RESID 85 (L): CB 41.768 41.768 41.489 0.279 RESID 85 (L): H 8.166 8.166 7.518 0.648 RESID 86 (G): N 110.546 110.546 108.771 1.775 RESID 86 (G): C 174.135 174.135 176.096 -1.961 RESID 86 (G): CA 47.323 47.323 47.023 0.300 RESID 86 (G): H 8.720 8.720 7.649 1.071 RESID 87 (I): N 120.213 120.213 121.085 -0.872 RESID 87 (I): C 177.503 177.503 177.292 0.211 RESID 87 (I): CA 66.253 66.253 63.105 3.148 RESID 87 (I): CB 38.911 38.911 36.461 2.450 RESID 87 (I): H 8.141 8.141 7.642 0.499 RESID 88 (D): N 118.326 118.326 121.167 -2.841 RESID 88 (D): C 178.751 178.751 178.470 0.281 RESID 88 (D): CA 57.569 57.569 58.092 -0.523 RESID 88 (D): CB 43.248 43.248 41.211 2.037 RESID 88 (D): H 8.512 8.512 7.965 0.547 RESID 89 (T): N 112.028 112.028 115.858 -3.830 RESID 89 (T): C 176.400 176.400 175.941 0.459 RESID 89 (T): CA 68.345 68.345 65.041 3.304 RESID 89 (T): CB 67.082 67.082 68.929 -1.847 RESID 89 (T): H 8.470 8.470 8.224 0.246 RESID 90 (A): N 124.209 124.209 123.909 0.300 RESID 90 (A): C 178.756 178.756 178.747 0.009 RESID 90 (A): CA 56.016 56.016 54.860 1.156 RESID 90 (A): CB 19.009 19.009 18.337 0.672 RESID 90 (A): H 8.159 8.159 7.669 0.490 RESID 91 (R): N 116.481 116.481 116.650 -0.169 RESID 91 (R): C 177.990 177.990 178.220 -0.230 RESID 91 (R): CA 60.729 60.729 59.139 1.590 RESID 91 (R): CB 29.918 29.918 30.090 -0.172 RESID 91 (R): H 8.479 8.479 7.928 0.551 RESID 92 (K): N 113.675 113.675 118.324 -4.649 RESID 92 (K): C 178.208 178.208 177.401 0.807 RESID 92 (K): CA 58.980 58.980 58.131 0.849 RESID 92 (K): CB 34.233 34.233 33.245 0.989 RESID 92 (K): H 8.073 8.073 7.503 0.570 RESID 93 (E): N 112.950 112.950 117.918 -4.968 RESID 93 (E): C 178.160 178.160 177.438 0.722 RESID 93 (E): CA 57.300 57.300 58.329 -1.029 RESID 93 (E): CB 33.059 33.059 30.103 2.956 RESID 93 (E): H 8.678 8.678 7.951 0.727 RESID 94 (A): N 119.150 119.150 122.596 -3.446 RESID 94 (A): C 177.262 177.262 178.603 -1.341 RESID 94 (A): CA 55.111 55.111 53.670 1.441 RESID 94 (A): CB 20.213 20.213 19.249 0.964 RESID 94 (A): H 8.529 8.529 7.523 1.006 RESID 95 (F): N 111.282 111.282 118.552 -7.270 RESID 95 (F): C 175.308 175.308 174.819 0.489 RESID 95 (F): CA 56.984 56.984 55.982 1.002 RESID 95 (F): CB 37.965 37.965 37.279 0.686 RESID 95 (F): H 6.981 6.981 8.004 -1.023 RESID 96 (T): N 106.274 106.274 116.412 -10.138 RESID 96 (T): CA 59.540 59.540 60.485 -0.945 RESID 96 (T): CB 71.910 71.910 70.807 1.103 RESID 96 (T): H 6.842 6.842 7.338 -0.496 RESID 98 (A): C 179.284 179.284 178.404 0.880 RESID 98 (A): CA 55.021 55.021 54.094 0.926 RESID 98 (A): CB 18.656 18.656 18.204 0.452 RESID 99 (R): N 114.439 114.439 116.499 -2.060 RESID 99 (R): C 174.052 174.052 176.282 -2.230 RESID 99 (R): CA 56.715 56.715 55.484 1.231 RESID 99 (R): CB 30.274 30.274 30.642 -0.368 RESID 99 (R): H 7.061 7.061 7.774 -0.713 RESID 100 (G): N 101.608 101.608 106.253 -4.645 RESID 100 (G): C 174.164 174.164 173.916 0.248 RESID 100 (G): CA 45.710 45.710 44.860 0.850 RESID 100 (G): H 7.496 7.496 8.090 -0.594 RESID 101 (A): N 123.007 123.007 123.340 -0.333 RESID 101 (A): C 177.955 177.955 177.877 0.078 RESID 101 (A): CA 53.120 53.120 52.196 0.924 RESID 101 (A): CB 18.525 18.525 20.219 -1.694 RESID 101 (A): H 7.691 7.691 7.622 0.069 RESID 102 (R): N 124.837 124.837 124.571 0.266 RESID 102 (R): C 176.459 176.459 177.398 -0.939 RESID 102 (R): CA 55.186 55.186 55.489 -0.303 RESID 102 (R): CB 32.273 32.273 30.862 1.411 RESID 102 (R): H 9.456 9.456 9.169 0.287 RESID 103 (R): N 123.729 123.729 118.335 5.394 RESID 103 (R): CA 57.793 57.793 56.475 1.317 RESID 103 (R): CB 30.039 30.039 29.939 0.100 RESID 103 (R): H 8.520 8.520 8.574 -0.054 RESID 104 (G): N 108.061 108.061 108.740 -0.679 RESID 104 (G): CA 45.909 45.909 44.530 1.379 RESID 104 (G): H 8.345 8.345 7.949 0.396 RESID 105 (V): N 118.807 118.807 120.278 -1.471 RESID 105 (V): C 176.102 176.102 174.541 1.561 RESID 105 (V): CA 61.805 61.805 60.239 1.566 RESID 105 (V): CB 31.820 31.820 32.531 -0.710 RESID 105 (V): H 7.298 7.298 8.463 -1.165 RESID 106 (K): N 127.841 127.841 125.114 2.727 RESID 106 (K): C 174.143 174.143 175.027 -0.884 RESID 106 (K): CA 57.647 57.647 56.755 0.892 RESID 106 (K): CB 33.387 33.387 30.936 2.451 RESID 106 (K): H 8.288 8.288 8.687 -0.399 RESID 107 (K): N 122.939 122.939 123.216 -0.277 RESID 107 (K): C 176.540 176.540 176.088 0.452 RESID 107 (K): CA 55.587 55.587 56.340 -0.753 RESID 107 (K): CB 35.607 35.607 32.577 3.030 RESID 107 (K): H 8.401 8.401 8.282 0.119 RESID 108 (V): N 122.376 122.376 126.042 -3.666 RESID 108 (V): C 174.507 174.507 175.158 -0.651 RESID 108 (V): CA 60.011 60.011 61.202 -1.191 RESID 108 (V): CB 36.923 36.923 33.620 3.303 RESID 108 (V): H 8.940 8.940 9.348 -0.408 RESID 109 (M): N 124.377 124.377 127.747 -3.370 RESID 109 (M): C 175.232 175.232 174.853 0.379 RESID 109 (M): CA 54.123 54.123 54.764 -0.641 RESID 109 (M): CB 39.360 39.360 35.020 4.340 RESID 109 (M): H 9.599 9.599 9.469 0.130 RESID 110 (V): N 123.296 123.296 125.720 -2.424 RESID 110 (V): CA 61.198 61.198 61.443 -0.245 RESID 110 (V): CB 34.175 34.175 33.423 0.752 RESID 110 (V): H 8.484 8.484 9.363 -0.879 RESID 111 (I): N 128.689 128.689 127.409 1.280 RESID 111 (I): C 173.965 173.965 174.652 -0.687 RESID 111 (I): CA 61.337 61.337 59.614 1.722 RESID 111 (I): CB 41.289 41.289 42.064 -0.775 RESID 111 (I): H 9.330 9.330 9.246 0.084 RESID 112 (V): N 127.498 127.498 124.988 2.510 RESID 112 (V): C 174.932 174.932 174.620 0.312 RESID 112 (V): CA 60.642 60.642 59.644 0.998 RESID 112 (V): CB 33.190 33.190 34.491 -1.301 RESID 112 (V): H 8.376 8.376 8.470 -0.093 RESID 113 (T): N 116.756 116.756 117.358 -0.602 RESID 113 (T): C 170.881 170.881 172.798 -1.917 RESID 113 (T): CA 60.693 60.693 60.695 -0.002 RESID 113 (T): CB 67.772 67.772 70.454 -2.682 RESID 113 (T): H 8.521 8.521 8.696 -0.175 RESID 114 (D): N 122.719 122.719 124.147 -1.428 RESID 114 (D): C 177.015 177.015 176.550 0.465 RESID 114 (D): CA 54.041 54.041 53.068 0.973 RESID 114 (D): CB 42.671 42.671 43.338 -0.667 RESID 114 (D): H 7.341 7.341 8.386 -1.045 RESID 115 (G): N 103.370 103.370 107.972 -4.602 RESID 115 (G): C 171.751 171.751 173.782 -2.031 RESID 115 (G): CA 46.670 46.670 45.566 1.105 RESID 115 (G): H 7.312 7.312 7.690 -0.378 RESID 116 (E): N 120.631 120.631 120.404 0.227 RESID 116 (E): C 175.037 175.037 175.554 -0.517 RESID 116 (E): CA 54.252 54.252 55.066 -0.814 RESID 116 (E): CB 27.313 27.313 29.402 -2.089 RESID 116 (E): H 7.332 7.332 8.374 -1.042 RESID 117 (S): N 116.730 116.730 119.460 -2.730 RESID 117 (S): C 176.356 176.356 174.792 1.564 RESID 117 (S): CA 57.832 57.832 59.063 -1.231 RESID 117 (S): CB 66.407 66.407 62.635 3.772 RESID 117 (S): H 7.964 7.964 9.067 -1.103 RESID 118 (H): N 115.543 115.543 123.641 -8.098 RESID 118 (H): C 176.602 176.602 174.891 1.711 RESID 118 (H): CA 59.291 59.291 57.837 1.454 RESID 118 (H): CB 32.819 32.819 30.494 2.325 RESID 118 (H): H 9.274 9.274 8.237 1.037 RESID 119 (D): N 120.197 120.197 118.365 1.832 RESID 119 (D): CA 52.565 52.565 53.706 -1.141 RESID 119 (D): CB 40.309 40.309 42.193 -1.884 RESID 119 (D): H 8.160 8.160 7.825 0.335 RESID 120 (N): CA 56.154 56.154 55.094 1.060 RESID 120 (N): CB 38.139 38.139 38.259 -0.120 RESID 121 (H): CA 58.471 58.471 59.605 -1.134 RESID 121 (H): CB 29.510 29.510 29.629 -0.119 RESID 122 (R): N 117.636 117.636 119.347 -1.711 RESID 122 (R): CA 55.611 55.611 60.025 -4.414 RESID 122 (R): CB 31.786 31.786 30.205 1.581 RESID 122 (R): H 7.299 7.299 8.981 -1.682 RESID 123 (L): N 119.507 119.507 117.104 2.403 RESID 123 (L): CA 58.471 58.471 58.159 0.312 RESID 123 (L): CB 42.176 42.176 40.930 1.246 RESID 123 (L): H 7.065 7.065 7.723 -0.658 RESID 124 (K): N 116.723 116.723 119.192 -2.469 RESID 124 (K): CA 60.473 60.473 58.593 1.880 RESID 124 (K): CB 31.875 31.875 31.486 0.389 RESID 124 (K): H 8.426 8.426 7.995 0.431 RESID 125 (K): N 119.329 119.329 121.072 -1.743 RESID 125 (K): CA 58.352 58.352 58.893 -0.541 RESID 125 (K): CB 31.484 31.484 32.247 -0.763 RESID 125 (K): H 7.746 7.746 7.689 0.057 RESID 126 (V): N 117.688 117.688 119.464 -1.776 RESID 126 (V): C 178.187 178.187 178.183 0.004 RESID 126 (V): CA 66.142 66.142 66.346 -0.204 RESID 126 (V): CB 31.976 31.976 31.700 0.276 RESID 126 (V): H 7.450 7.450 7.795 -0.345 RESID 127 (I): N 120.125 120.125 121.110 -0.985 RESID 127 (I): C 178.008 178.008 178.882 -0.874 RESID 127 (I): CA 63.283 63.283 64.212 -0.929 RESID 127 (I): CB 35.369 35.369 37.852 -2.483 RESID 127 (I): H 8.653 8.653 8.473 0.180 RESID 128 (Q): N 121.110 121.110 119.516 1.594 RESID 128 (Q): C 178.258 178.258 178.163 0.095 RESID 128 (Q): CA 58.797 58.797 59.017 -0.220 RESID 128 (Q): CB 27.505 27.505 28.071 -0.566 RESID 128 (Q): H 8.009 8.009 8.486 -0.477 RESID 129 (D): N 119.024 119.024 121.580 -2.556 RESID 129 (D): C 179.705 179.705 178.030 1.675 RESID 129 (D): CA 58.062 58.062 57.284 0.778 RESID 129 (D): CB 39.777 39.777 41.255 -1.478 RESID 129 (D): H 8.428 8.428 7.850 0.578 RESID 130 (C): N 115.536 115.536 116.836 -1.300 RESID 130 (C): C 176.824 176.824 176.948 -0.124 RESID 130 (C): CA 64.211 64.211 60.466 3.745 RESID 130 (C): CB 27.770 27.770 26.872 0.898 RESID 130 (C): H 7.608 7.608 8.296 -0.688 RESID 131 (E): N 123.098 123.098 122.150 0.948 RESID 131 (E): C 180.904 180.904 179.118 1.786 RESID 131 (E): CA 59.010 59.010 59.391 -0.381 RESID 131 (E): CB 29.418 29.418 29.486 -0.068 RESID 131 (E): H 8.538 8.538 8.199 0.339 RESID 132 (D): N 121.058 121.058 120.076 0.982 RESID 132 (D): C 177.666 177.666 177.549 0.117 RESID 132 (D): CA 57.002 57.002 56.491 0.511 RESID 132 (D): CB 40.439 40.439 41.136 -0.697 RESID 132 (D): H 8.844 8.844 7.819 1.025 RESID 133 (E): N 116.312 116.312 117.255 -0.943 RESID 133 (E): C 174.841 174.841 175.006 -0.165 RESID 133 (E): CA 56.298 56.298 56.078 0.220 RESID 133 (E): CB 30.266 30.266 29.752 0.514 RESID 133 (E): H 6.997 6.997 7.630 -0.633 RESID 134 (N): N 113.879 113.879 114.489 -0.610 RESID 134 (N): C 174.994 174.994 175.052 -0.058 RESID 134 (N): CA 54.449 54.449 53.743 0.706 RESID 134 (N): CB 37.147 37.147 36.092 1.055 RESID 134 (N): H 8.069 8.069 7.636 0.433 RESID 135 (I): N 118.502 118.502 119.463 -0.961 RESID 135 (I): C 175.226 175.226 176.235 -1.009 RESID 135 (I): CA 61.286 61.286 61.382 -0.096 RESID 135 (I): CB 39.056 39.056 39.084 -0.028 RESID 135 (I): H 7.583 7.583 8.374 -0.791 RESID 136 (Q): N 131.359 131.359 127.458 3.901 RESID 136 (Q): C 174.743 174.743 174.939 -0.196 RESID 136 (Q): CA 56.088 56.088 55.380 0.708 RESID 136 (Q): CB 29.385 29.385 28.342 1.043 RESID 136 (Q): H 7.950 7.950 8.693 -0.743 RESID 137 (R): N 124.191 124.191 123.400 0.791 RESID 137 (R): C 175.598 175.598 174.342 1.256 RESID 137 (R): CA 54.853 54.853 53.947 0.906 RESID 137 (R): CB 31.120 31.120 32.349 -1.229 RESID 137 (R): H 9.182 9.182 8.060 1.122 RESID 138 (F): N 121.323 121.323 123.210 -1.887 RESID 138 (F): C 175.241 175.241 174.648 0.593 RESID 138 (F): CA 56.641 56.641 56.953 -0.312 RESID 138 (F): CB 42.394 42.394 42.793 -0.399 RESID 138 (F): H 9.214 9.214 9.531 -0.317 RESID 139 (S): N 118.044 118.044 118.905 -0.861 RESID 139 (S): C 171.137 171.137 173.671 -2.534 RESID 139 (S): CA 55.777 55.777 57.605 -1.827 RESID 139 (S): CB 66.783 66.783 64.933 1.849 RESID 139 (S): H 9.601 9.601 9.536 0.065 RESID 140 (I): N 123.236 123.236 126.062 -2.826 RESID 140 (I): C 174.822 174.822 174.003 0.819 RESID 140 (I): CA 56.556 56.556 59.673 -3.117 RESID 140 (I): CB 37.629 37.629 41.110 -3.481 RESID 140 (I): H 9.066 9.066 9.207 -0.141 RESID 141 (A): N 125.375 125.375 129.269 -3.894 RESID 141 (A): C 177.131 177.131 175.541 1.590 RESID 141 (A): CA 51.117 51.117 49.413 1.704 RESID 141 (A): CB 21.403 21.403 21.441 -0.038 RESID 141 (A): H 8.790 8.790 8.699 0.091 RESID 142 (I): N 123.744 123.744 123.197 0.547 RESID 142 (I): C 174.758 174.758 173.965 0.793 RESID 142 (I): CA 58.193 58.193 59.953 -1.760 RESID 142 (I): CB 39.082 39.082 40.740 -1.658 RESID 142 (I): H 7.973 7.973 8.078 -0.105 RESID 143 (L): N 123.041 123.041 129.398 -6.357 RESID 143 (L): CA 54.972 54.972 54.265 0.707 RESID 143 (L): CB 43.790 43.790 42.311 1.479 RESID 143 (L): H 8.019 8.019 8.424 -0.405 RESID 144 (G): N 108.993 108.993 110.835 -1.842 RESID 144 (G): CA 46.239 46.239 44.898 1.341 RESID 144 (G): H 8.581 8.581 8.291 0.290 RESID 145 (S): N 114.953 114.953 114.605 0.348 RESID 145 (S): CA 58.614 58.614 57.821 0.793 RESID 145 (S): CB 63.966 63.966 63.867 0.099 RESID 145 (S): H 8.589 8.589 8.037 0.552 RESID 146 (Y): N 117.249 117.249 120.857 -3.608 RESID 146 (Y): CA 56.684 56.684 60.760 -4.076 RESID 146 (Y): CB 39.174 39.174 37.523 1.651 RESID 146 (Y): H 7.476 7.476 8.067 -0.591 RESID 147 (N): CA 53.886 53.886 53.562 0.324 RESID 147 (N): CB 38.657 38.657 38.263 0.394 RESID 148 (R): N 123.288 123.288 122.878 0.410 RESID 148 (R): CA 55.535 55.535 56.145 -0.610 RESID 148 (R): CB 30.764 30.764 30.282 0.482 RESID 148 (R): H 8.404 8.404 8.606 -0.202 RESID 149 (G): N 107.339 107.339 107.452 -0.113 RESID 149 (G): CA 45.929 45.929 44.336 1.593 RESID 149 (G): H 8.224 8.224 7.590 0.634 RESID 150 (N): N 119.090 119.090 119.664 -0.574 RESID 150 (N): C 175.341 175.341 176.194 -0.853 RESID 150 (N): CA 53.387 53.387 52.654 0.733 RESID 150 (N): CB 38.706 38.706 37.562 1.144 RESID 150 (N): H 8.309 8.309 8.535 -0.226 RESID 151 (L): N 121.177 121.177 120.799 0.378 RESID 151 (L): C 177.527 177.527 176.766 0.761 RESID 151 (L): CA 55.737 55.737 54.937 0.800 RESID 151 (L): CB 42.673 42.673 42.031 0.642 RESID 151 (L): H 7.929 7.929 7.862 0.067 RESID 152 (S): N 115.325 115.325 113.411 1.914 RESID 152 (S): C 175.354 175.354 175.638 -0.284 RESID 152 (S): CA 57.739 57.739 58.983 -1.244 RESID 152 (S): CB 63.247 63.247 61.332 1.915 RESID 152 (S): H 8.185 8.185 7.962 0.223 RESID 153 (T): N 115.287 115.287 117.012 -1.725 RESID 153 (T): C 175.758 175.758 175.988 -0.230 RESID 153 (T): CA 63.577 63.577 66.031 -2.454 RESID 153 (T): CB 69.280 69.280 68.576 0.704 RESID 153 (T): H 8.134 8.134 8.632 -0.498 RESID 154 (E): N 121.501 121.501 121.503 -0.002 RESID 154 (E): C 178.589 178.589 178.327 0.262 RESID 154 (E): CA 59.978 59.978 59.616 0.362 RESID 154 (E): CB 29.348 29.348 29.332 0.016 RESID 154 (E): H 8.342 8.342 8.565 -0.223 RESID 155 (K): N 117.473 117.473 116.998 0.475 RESID 155 (K): C 179.039 179.039 178.348 0.691 RESID 155 (K): CA 58.776 58.776 56.825 1.951 RESID 155 (K): CB 31.843 31.843 32.091 -0.248 RESID 155 (K): H 7.752 7.752 7.817 -0.065 RESID 156 (F): N 120.254 120.254 117.952 2.302 RESID 156 (F): C 178.765 178.765 177.169 1.596 RESID 156 (F): CA 57.339 57.339 61.046 -3.707 RESID 156 (F): CB 37.037 37.037 40.974 -3.937 RESID 156 (F): H 7.072 7.072 7.822 -0.750 RESID 157 (V): N 118.268 118.268 116.524 1.744 RESID 157 (V): C 177.861 177.861 176.947 0.914 RESID 157 (V): CA 67.455 67.455 64.343 3.112 RESID 157 (V): CB 31.863 31.863 31.522 0.341 RESID 157 (V): H 8.007 8.007 8.171 -0.164 RESID 158 (E): N 117.100 117.100 120.863 -3.763 RESID 158 (E): C 179.377 179.377 177.865 1.512 RESID 158 (E): CA 59.491 59.491 59.578 -0.087 RESID 158 (E): CB 29.346 29.346 28.757 0.589 RESID 158 (E): H 7.875 7.875 8.155 -0.280 RESID 159 (E): N 119.959 119.959 118.657 1.302 RESID 159 (E): C 179.622 179.622 177.841 1.781 RESID 159 (E): CA 60.351 60.351 58.480 1.871 RESID 159 (E): CB 29.359 29.359 29.061 0.297 RESID 159 (E): H 7.746 7.746 8.212 -0.466 RESID 160 (I): N 119.530 119.530 118.774 0.756 RESID 160 (I): C 180.262 180.262 177.956 2.306 RESID 160 (I): CA 66.305 66.305 63.610 2.695 RESID 160 (I): CB 39.319 39.319 38.637 0.682 RESID 160 (I): H 8.094 8.094 7.653 0.441 RESID 161 (K): N 121.437 121.437 120.988 0.449 RESID 161 (K): C 178.518 178.518 178.731 -0.213 RESID 161 (K): CA 60.656 60.656 59.062 1.593 RESID 161 (K): CB 32.601 32.601 30.958 1.643 RESID 161 (K): H 8.500 8.500 7.705 0.795 RESID 162 (S): N 113.380 113.380 115.304 -1.924 RESID 162 (S): C 174.773 174.773 175.087 -0.314 RESID 162 (S): CA 61.208 61.208 59.558 1.650 RESID 162 (S): CB 62.725 62.725 62.583 0.142 RESID 162 (S): H 7.653 7.653 7.724 -0.071 RESID 163 (I): N 121.115 121.115 120.683 0.432 RESID 163 (I): C 175.371 175.371 175.618 -0.247 RESID 163 (I): CA 62.854 62.854 63.248 -0.394 RESID 163 (I): CB 39.637 39.637 38.172 1.465 RESID 163 (I): H 7.068 7.068 7.392 -0.324 RESID 164 (A): N 120.332 120.332 120.089 0.243 RESID 164 (A): C 178.713 178.713 176.492 2.221 RESID 164 (A): CA 52.553 52.553 50.970 1.583 RESID 164 (A): CB 19.820 19.820 19.864 -0.044 RESID 164 (A): H 6.801 6.801 7.168 -0.367 RESID 165 (S): N 120.959 120.959 118.580 2.379 RESID 165 (S): C 171.079 171.079 174.682 -3.603 RESID 165 (S): CA 61.464 61.464 59.457 2.007 RESID 165 (S): CB 61.858 61.858 63.651 -1.793 RESID 165 (S): H 8.656 8.656 8.601 0.055 RESID 166 (E): N 116.428 116.428 121.195 -4.767 RESID 166 (E): CA 54.147 54.147 54.636 -0.489 RESID 166 (E): CB 30.057 30.057 29.518 0.539 RESID 166 (E): H 7.949 7.949 7.762 0.187 RESID 167 (P): CA 61.784 61.784 63.600 -1.816 RESID 167 (P): CB 34.469 34.469 32.114 2.354 RESID 168 (T): C 176.433 176.433 176.366 0.067 RESID 168 (T): CA 67.606 67.606 65.726 1.880 RESID 168 (T): CB 69.086 69.086 68.710 0.376 RESID 169 (E): N 118.116 118.116 120.265 -2.149 RESID 169 (E): C 177.434 177.434 177.109 0.325 RESID 169 (E): CA 58.949 58.949 58.862 0.087 RESID 169 (E): CB 28.571 28.571 29.261 -0.690 RESID 169 (E): H 9.598 9.598 8.766 0.832 RESID 170 (K): N 114.965 114.965 113.229 1.736 RESID 170 (K): C 173.967 173.967 176.180 -2.213 RESID 170 (K): CA 56.221 56.221 55.834 0.387 RESID 170 (K): CB 33.814 33.814 32.922 0.892 RESID 170 (K): H 7.300 7.300 7.495 -0.195 RESID 171 (H): N 112.017 112.017 115.523 -3.506 RESID 171 (H): C 171.860 171.860 172.980 -1.120 RESID 171 (H): CA 57.840 57.840 57.294 0.546 RESID 171 (H): CB 33.695 33.695 33.483 0.212 RESID 171 (H): H 7.198 7.198 7.686 -0.488 RESID 172 (F): N 121.188 121.188 121.628 -0.440 RESID 172 (F): C 172.383 172.383 173.077 -0.694 RESID 172 (F): CA 55.210 55.210 56.352 -1.142 RESID 172 (F): CB 41.412 41.412 40.617 0.795 RESID 172 (F): H 7.342 7.342 7.988 -0.646 RESID 173 (F): N 120.855 120.855 123.814 -2.959 RESID 173 (F): C 173.751 173.751 173.539 0.212 RESID 173 (F): CA 55.895 55.895 55.655 0.240 RESID 173 (F): CB 45.217 45.217 42.498 2.719 RESID 173 (F): H 8.012 8.012 8.558 -0.546 RESID 174 (N): N 118.624 118.624 117.951 0.673 RESID 174 (N): C 176.826 176.826 176.688 0.138 RESID 174 (N): CA 53.298 53.298 52.265 1.033 RESID 174 (N): CB 40.549 40.549 42.204 -1.655 RESID 174 (N): H 8.760 8.760 8.515 0.245 RESID 175 (V): N 122.779 122.779 121.397 1.382 RESID 175 (V): C 174.743 174.743 175.766 -1.023 RESID 175 (V): CA 64.542 64.542 65.036 -0.494 RESID 175 (V): CB 32.081 32.081 31.404 0.678 RESID 175 (V): H 8.349 8.349 8.098 0.251 RESID 176 (S): N 111.983 111.983 110.518 1.465 RESID 176 (S): C 174.583 174.583 173.493 1.090 RESID 176 (S): CA 57.972 57.972 58.745 -0.773 RESID 176 (S): CB 63.722 63.722 63.037 0.685 RESID 176 (S): H 7.933 7.933 7.855 0.078 RESID 177 (D): N 122.321 122.321 121.734 0.587 RESID 177 (D): C 178.008 178.008 175.741 2.267 RESID 177 (D): CA 54.315 54.315 53.212 1.103 RESID 177 (D): CB 41.687 41.687 42.669 -0.982 RESID 177 (D): H 7.696 7.696 7.359 0.337 RESID 178 (E): N 128.610 128.610 126.216 2.394 RESID 178 (E): C 177.787 177.787 177.706 0.081 RESID 178 (E): CA 59.124 59.124 58.380 0.744 RESID 178 (E): CB 29.724 29.724 29.527 0.197 RESID 178 (E): H 9.211 9.211 8.926 0.285 RESID 179 (L): N 117.532 117.532 121.055 -3.523 RESID 179 (L): C 178.646 178.646 178.866 -0.220 RESID 179 (L): CA 55.075 55.075 56.605 -1.530 RESID 179 (L): CB 41.784 41.784 40.904 0.880 RESID 179 (L): H 8.683 8.683 7.917 0.766 RESID 180 (A): N 123.387 123.387 122.849 0.538 RESID 180 (A): C 178.175 178.175 179.080 -0.905 RESID 180 (A): CA 55.957 55.957 55.145 0.812 RESID 180 (A): CB 19.321 19.321 17.978 1.343 RESID 180 (A): H 7.627 7.627 8.287 -0.660 RESID 181 (L): N 114.375 114.375 118.473 -4.098 RESID 181 (L): C 178.681 178.681 178.724 -0.043 RESID 181 (L): CA 58.132 58.132 57.188 0.944 RESID 181 (L): CB 41.138 41.138 41.471 -0.333 RESID 181 (L): H 7.638 7.638 7.221 0.417 RESID 182 (V): N 113.683 113.683 119.004 -5.321 RESID 182 (V): C 178.401 178.401 177.813 0.588 RESID 182 (V): CA 65.175 65.175 66.836 -1.661 RESID 182 (V): CB 31.975 31.975 31.302 0.673 RESID 182 (V): H 7.448 7.448 7.317 0.131 RESID 183 (T): N 116.081 116.081 117.243 -1.162 RESID 183 (T): C 176.701 176.701 176.333 0.368 RESID 183 (T): CA 66.999 66.999 67.244 -0.245 RESID 183 (T): CB 67.885 67.885 68.602 -0.717 RESID 183 (T): H 7.527 7.527 7.949 -0.422 RESID 184 (I): N 124.157 124.157 122.132 2.025 RESID 184 (I): C 177.072 177.072 177.668 -0.596 RESID 184 (I): CA 66.514 66.514 65.555 0.959 RESID 184 (I): CB 38.229 38.229 37.029 1.200 RESID 184 (I): H 8.406 8.406 7.398 1.008 RESID 185 (V): N 115.165 115.165 119.222 -4.057 RESID 185 (V): C 178.544 178.544 178.069 0.475 RESID 185 (V): CA 67.002 67.002 66.621 0.381 RESID 185 (V): CB 31.006 31.006 31.362 -0.356 RESID 185 (V): H 7.429 7.429 7.558 -0.129 RESID 186 (K): N 119.326 119.326 118.179 1.147 RESID 186 (K): C 179.109 179.109 179.083 0.026 RESID 186 (K): CA 59.496 59.496 59.350 0.146 RESID 186 (K): CB 32.866 32.866 32.016 0.850 RESID 186 (K): H 7.659 7.659 8.204 -0.545 RESID 187 (T): N 116.582 116.582 115.469 1.113 RESID 187 (T): C 177.056 177.056 176.575 0.481 RESID 187 (T): CA 66.358 66.358 64.817 1.541 RESID 187 (T): CB 69.105 69.105 69.176 -0.071 RESID 187 (T): H 8.377 8.377 7.600 0.777 RESID 188 (L): N 121.469 121.469 123.195 -1.726 RESID 188 (L): C 178.177 178.177 178.510 -0.333 RESID 188 (L): CA 57.524 57.524 57.047 0.477 RESID 188 (L): CB 42.316 42.316 41.427 0.889 RESID 188 (L): H 8.262 8.262 8.498 -0.236 RESID 189 (G): N 104.655 104.655 106.822 -2.167 RESID 189 (G): C 174.400 174.400 175.109 -0.709 RESID 189 (G): CA 45.967 45.967 46.089 -0.122 RESID 189 (G): H 7.898 7.898 8.019 -0.121 RESID 190 (E): N 119.430 119.430 119.880 -0.450 RESID 190 (E): C 176.344 176.344 177.285 -0.941 RESID 190 (E): CA 56.871 56.871 55.578 1.293 RESID 190 (E): CB 30.653 30.653 30.319 0.334 RESID 190 (E): H 7.630 7.630 7.569 0.061 RESID 191 (R): N 121.191 121.191 117.560 3.631 RESID 191 (R): C 175.205 175.205 175.634 -0.429 RESID 191 (R): CA 56.061 56.061 57.573 -1.512 RESID 191 (R): CB 30.856 30.856 30.344 0.512 RESID 191 (R): H 8.126 8.126 8.733 -0.607 N HA C CA CB H RESID 3 (Q): 2.544 ----- -0.034 1.848 -0.498 0.561 RESID 4 (L): 6.909 ----- 0.001 0.975 1.607 -1.149 RESID 5 (D): 3.935 ----- -1.871 -0.309 0.878 0.331 RESID 6 (I): -2.446 ----- ----- 0.125 -1.440 -0.417 RESID 7 (V): -1.001 ----- ----- 0.664 -1.286 -0.155 RESID 8 (I): -0.184 ----- ----- 1.638 -0.993 -0.476 RESID 9 (V): 1.818 ----- -1.158 0.598 -0.389 0.488 RESID 10 (L): -3.384 ----- -0.366 0.533 -0.129 -0.203 RESID 11 (D): 5.524 ----- -1.872 1.314 -2.279 -0.611 RESID 12 (G): 2.357 ----- 1.969 0.186 ----- 0.600 RESID 13 (S): -2.887 ----- -2.365 0.856 -0.584 -0.026 RESID 14 (N): -1.460 ----- -0.943 -0.130 -0.435 0.353 RESID 15 (S): -3.348 ----- 0.412 0.848 -1.458 1.310 RESID 16 (I): 3.099 ----- 0.718 -0.683 -3.881 -0.024 RESID 17 (Y): -1.396 ----- ----- 0.738 5.290 -0.326 RESID 18 (P): ----- ----- -0.094 -0.932 1.269 ----- RESID 19 (W): -2.052 ----- -0.168 0.251 -0.108 -0.029 RESID 20 (D): -6.089 ----- 0.175 -0.515 0.166 -0.158 RESID 21 (S): -2.236 ----- -0.069 0.066 0.173 -0.747 RESID 22 (V): 1.087 ----- 0.573 1.832 -0.524 -0.706 RESID 23 (T): -3.966 ----- 1.168 -0.147 -0.362 -0.354 RESID 24 (A): -1.125 ----- -0.282 0.725 0.445 0.056 RESID 25 (F): -2.246 ----- ----- 0.661 -0.226 -0.808 RESID 26 (L): -4.251 ----- ----- -0.267 1.071 -0.657 RESID 27 (N): -4.099 ----- ----- 0.598 2.467 -0.438 RESID 28 (D): -3.383 ----- ----- -0.505 -0.242 -0.202 RESID 29 (L): -4.372 ----- ----- -0.074 0.426 0.259 RESID 30 (L): -3.348 ----- -0.452 0.647 1.307 -0.311 RESID 31 (E): -4.080 ----- -1.314 -0.839 -0.280 -0.188 RESID 32 (R): -1.414 ----- -1.273 -1.196 -0.181 -0.435 RESID 33 (M): -1.568 ----- -1.038 0.402 2.917 0.162 RESID 34 (D): -2.863 ----- -1.319 -1.316 0.996 0.102 RESID 35 (I): -0.392 ----- 0.705 -1.793 1.197 -0.332 RESID 36 (G): -1.612 ----- ----- 2.072 ----- 1.001 RESID 37 (P): ----- ----- 1.917 0.791 -0.094 ----- RESID 38 (K): 3.877 ----- 1.561 -1.314 0.290 0.295 RESID 39 (Q): 3.376 ----- 1.248 0.677 -2.617 0.315 RESID 40 (T): 10.122 ----- -1.171 0.493 2.442 -0.309 RESID 41 (Q): -0.989 ----- -0.345 -0.569 3.449 0.631 RESID 42 (V): -6.820 ----- -2.053 -0.725 2.625 -0.723 RESID 43 (G): -4.553 ----- -0.386 -0.204 ----- -0.335 RESID 44 (I): -11.100 ----- -1.081 -0.223 2.015 -0.593 RESID 45 (V): 0.909 ----- -1.172 -0.575 0.712 -0.007 RESID 46 (Q): 0.153 ----- -0.844 0.253 0.350 0.796 RESID 47 (Y): 4.440 ----- -1.453 -0.060 2.092 0.174 RESID 48 (G): -1.439 ----- -0.609 1.739 ----- -0.373 RESID 49 (E): 6.815 ----- -1.108 0.383 1.229 0.755 RESID 50 (N): -2.973 ----- 1.329 -1.883 0.167 -0.340 RESID 51 (V): -1.565 ----- -0.632 1.132 1.054 0.031 RESID 52 (T): 0.002 ----- 0.125 0.804 1.415 0.294 RESID 53 (H): 3.643 ----- 1.828 2.738 -0.127 0.430 RESID 54 (E): 1.498 ----- 2.804 1.021 -2.803 -0.055 RESID 55 (F): -10.234 ----- 0.128 0.301 -1.454 -0.684 RESID 56 (N): 0.574 ----- ----- -0.592 -0.112 -0.106 RESID 57 (L): ----- ----- -1.599 0.306 1.288 ----- RESID 58 (N): -5.174 ----- 2.278 -1.528 0.969 -0.602 RESID 59 (K): 2.517 ----- 0.910 3.102 0.324 0.296 RESID 60 (Y): 1.134 ----- 2.242 1.450 0.654 1.669 RESID 61 (S): -1.811 ----- -1.099 -0.697 0.333 -0.820 RESID 62 (S): -3.770 ----- -0.280 -0.634 2.594 -0.444 RESID 63 (T): -1.831 ----- -0.376 1.596 -1.521 0.852 RESID 64 (E): -1.942 ----- 0.046 0.448 0.054 1.079 RESID 65 (E): -4.566 ----- ----- -0.160 1.748 -0.350 RESID 66 (V): -0.840 ----- -1.133 0.154 0.421 -0.242 RESID 67 (L): -2.459 ----- 1.800 0.025 0.372 0.066 RESID 68 (V): -1.553 ----- 1.957 -0.543 0.795 -1.005 RESID 69 (A): -1.654 ----- 2.454 0.200 2.672 -0.964 RESID 70 (A): -1.151 ----- -0.265 -0.176 -0.509 0.794 RESID 71 (K): -3.132 ----- -0.517 0.170 0.523 -0.519 RESID 72 (K): -6.310 ----- -0.396 -2.252 -0.190 -0.495 RESID 73 (I): -2.336 ----- 1.638 1.388 0.610 -0.732 RESID 74 (V): 3.426 ----- -0.165 -0.115 0.689 0.512 RESID 75 (Q): -2.035 ----- ----- 0.533 -1.819 0.813 RESID 76 (R): 6.363 ----- 2.531 1.829 -1.024 1.044 RESID 77 (G): 1.650 ----- 1.692 -0.151 ----- -0.066 RESID 78 (G): -3.139 ----- -1.660 2.110 ----- -0.382 RESID 79 (R): 2.053 ----- -2.408 0.507 -0.219 1.286 RESID 80 (Q): -1.383 ----- 0.120 -0.106 2.991 -0.244 RESID 81 (T): -0.080 ----- 1.665 0.707 1.082 2.750 RESID 82 (M): 0.538 ----- -1.507 -0.767 -3.090 -0.587 RESID 83 (T): 1.582 ----- -0.889 -0.577 0.561 -1.578 RESID 84 (A): 3.060 ----- 0.030 1.319 -1.417 1.771 RESID 85 (L): 1.108 ----- 1.923 1.288 0.279 0.648 RESID 86 (G): 1.775 ----- -1.961 0.300 ----- 1.071 RESID 87 (I): -0.872 ----- 0.211 3.148 2.450 0.499 RESID 88 (D): -2.841 ----- 0.281 -0.523 2.037 0.547 RESID 89 (T): -3.830 ----- 0.459 3.304 -1.847 0.246 RESID 90 (A): 0.300 ----- 0.009 1.156 0.672 0.490 RESID 91 (R): -0.169 ----- -0.230 1.590 -0.172 0.551 RESID 92 (K): -4.649 ----- 0.807 0.849 0.989 0.570 RESID 93 (E): -4.968 ----- 0.722 -1.029 2.956 0.727 RESID 94 (A): -3.446 ----- -1.341 1.441 0.964 1.006 RESID 95 (F): -7.270 ----- 0.489 1.002 0.686 -1.023 RESID 96 (T): -10.138 ----- ----- -0.945 1.103 -0.496 RESID 98 (A): ----- ----- 0.880 0.926 0.452 ----- RESID 99 (R): -2.060 ----- -2.230 1.231 -0.368 -0.713 RESID 100 (G): -4.645 ----- 0.248 0.850 ----- -0.594 RESID 101 (A): -0.333 ----- 0.078 0.924 -1.694 0.069 RESID 102 (R): 0.266 ----- -0.939 -0.303 1.411 0.287 RESID 103 (R): 5.394 ----- ----- 1.317 0.100 -0.054 RESID 104 (G): -0.679 ----- ----- 1.379 ----- 0.396 RESID 105 (V): -1.471 ----- 1.561 1.566 -0.710 -1.165 RESID 106 (K): 2.727 ----- -0.884 0.892 2.451 -0.399 RESID 107 (K): -0.277 ----- 0.452 -0.753 3.030 0.119 RESID 108 (V): -3.666 ----- -0.651 -1.191 3.303 -0.408 RESID 109 (M): -3.370 ----- 0.379 -0.641 4.340 0.130 RESID 110 (V): -2.424 ----- ----- -0.245 0.752 -0.879 RESID 111 (I): 1.280 ----- -0.687 1.722 -0.775 0.084 RESID 112 (V): 2.510 ----- 0.312 0.998 -1.301 -0.093 RESID 113 (T): -0.602 ----- -1.917 -0.002 -2.682 -0.175 RESID 114 (D): -1.428 ----- 0.465 0.973 -0.667 -1.045 RESID 115 (G): -4.602 ----- -2.031 1.105 ----- -0.378 RESID 116 (E): 0.227 ----- -0.517 -0.814 -2.089 -1.042 RESID 117 (S): -2.730 ----- 1.564 -1.231 3.772 -1.103 RESID 118 (H): -8.098 ----- 1.711 1.454 2.325 1.037 RESID 119 (D): 1.832 ----- ----- -1.141 -1.884 0.335 RESID 120 (N): ----- ----- ----- 1.060 -0.120 ----- RESID 121 (H): ----- ----- ----- -1.134 -0.119 ----- RESID 122 (R): -1.711 ----- ----- -4.414 1.581 -1.682 RESID 123 (L): 2.403 ----- ----- 0.312 1.246 -0.658 RESID 124 (K): -2.469 ----- ----- 1.880 0.389 0.431 RESID 125 (K): -1.743 ----- ----- -0.541 -0.763 0.057 RESID 126 (V): -1.776 ----- 0.004 -0.204 0.276 -0.345 RESID 127 (I): -0.985 ----- -0.874 -0.929 -2.483 0.180 RESID 128 (Q): 1.594 ----- 0.095 -0.220 -0.566 -0.477 RESID 129 (D): -2.556 ----- 1.675 0.778 -1.478 0.578 RESID 130 (C): -1.300 ----- -0.124 3.745 0.898 -0.688 RESID 131 (E): 0.948 ----- 1.786 -0.381 -0.068 0.339 RESID 132 (D): 0.982 ----- 0.117 0.511 -0.697 1.025 RESID 133 (E): -0.943 ----- -0.165 0.220 0.514 -0.633 RESID 134 (N): -0.610 ----- -0.058 0.706 1.055 0.433 RESID 135 (I): -0.961 ----- -1.009 -0.096 -0.028 -0.791 RESID 136 (Q): 3.901 ----- -0.196 0.708 1.043 -0.743 RESID 137 (R): 0.791 ----- 1.256 0.906 -1.229 1.122 RESID 138 (F): -1.887 ----- 0.593 -0.312 -0.399 -0.317 RESID 139 (S): -0.861 ----- -2.534 -1.827 1.849 0.065 RESID 140 (I): -2.826 ----- 0.819 -3.117 -3.481 -0.141 RESID 141 (A): -3.894 ----- 1.590 1.704 -0.038 0.091 RESID 142 (I): 0.547 ----- 0.793 -1.760 -1.658 -0.105 RESID 143 (L): -6.357 ----- ----- 0.707 1.479 -0.405 RESID 144 (G): -1.842 ----- ----- 1.341 ----- 0.290 RESID 145 (S): 0.348 ----- ----- 0.793 0.099 0.552 RESID 146 (Y): -3.608 ----- ----- -4.076 1.651 -0.591 RESID 147 (N): ----- ----- ----- 0.324 0.394 ----- RESID 148 (R): 0.410 ----- ----- -0.610 0.482 -0.202 RESID 149 (G): -0.113 ----- ----- 1.593 ----- 0.634 RESID 150 (N): -0.574 ----- -0.853 0.733 1.144 -0.226 RESID 151 (L): 0.378 ----- 0.761 0.800 0.642 0.067 RESID 152 (S): 1.914 ----- -0.284 -1.244 1.915 0.223 RESID 153 (T): -1.725 ----- -0.230 -2.454 0.704 -0.498 RESID 154 (E): -0.002 ----- 0.262 0.362 0.016 -0.223 RESID 155 (K): 0.475 ----- 0.691 1.951 -0.248 -0.065 RESID 156 (F): 2.302 ----- 1.596 -3.707 -3.937 -0.750 RESID 157 (V): 1.744 ----- 0.914 3.112 0.341 -0.164 RESID 158 (E): -3.763 ----- 1.512 -0.087 0.589 -0.280 RESID 159 (E): 1.302 ----- 1.781 1.871 0.297 -0.466 RESID 160 (I): 0.756 ----- 2.306 2.695 0.682 0.441 RESID 161 (K): 0.449 ----- -0.213 1.593 1.643 0.795 RESID 162 (S): -1.924 ----- -0.314 1.650 0.142 -0.071 RESID 163 (I): 0.432 ----- -0.247 -0.394 1.465 -0.324 RESID 164 (A): 0.243 ----- 2.221 1.583 -0.044 -0.367 RESID 165 (S): 2.379 ----- -3.603 2.007 -1.793 0.055 RESID 166 (E): -4.767 ----- ----- -0.489 0.539 0.187 RESID 167 (P): ----- ----- ----- -1.816 2.354 ----- RESID 168 (T): ----- ----- 0.067 1.880 0.376 ----- RESID 169 (E): -2.149 ----- 0.325 0.087 -0.690 0.832 RESID 170 (K): 1.736 ----- -2.213 0.387 0.892 -0.195 RESID 171 (H): -3.506 ----- -1.120 0.546 0.212 -0.488 RESID 172 (F): -0.440 ----- -0.694 -1.142 0.795 -0.646 RESID 173 (F): -2.959 ----- 0.212 0.240 2.719 -0.546 RESID 174 (N): 0.673 ----- 0.138 1.033 -1.655 0.245 RESID 175 (V): 1.382 ----- -1.023 -0.494 0.678 0.251 RESID 176 (S): 1.465 ----- 1.090 -0.773 0.685 0.078 RESID 177 (D): 0.587 ----- 2.267 1.103 -0.982 0.337 RESID 178 (E): 2.394 ----- 0.081 0.744 0.197 0.285 RESID 179 (L): -3.523 ----- -0.220 -1.530 0.880 0.766 RESID 180 (A): 0.538 ----- -0.905 0.812 1.343 -0.660 RESID 181 (L): -4.098 ----- -0.043 0.944 -0.333 0.417 RESID 182 (V): -5.321 ----- 0.588 -1.661 0.673 0.131 RESID 183 (T): -1.162 ----- 0.368 -0.245 -0.717 -0.422 RESID 184 (I): 2.025 ----- -0.596 0.959 1.200 1.008 RESID 185 (V): -4.057 ----- 0.475 0.381 -0.356 -0.129 RESID 186 (K): 1.147 ----- 0.026 0.146 0.850 -0.545 RESID 187 (T): 1.113 ----- 0.481 1.541 -0.071 0.777 RESID 188 (L): -1.726 ----- -0.333 0.477 0.889 -0.236 RESID 189 (G): -2.167 ----- -0.709 -0.122 ----- -0.121 RESID 190 (E): -0.450 ----- -0.941 1.293 0.334 0.061 RESID 191 (R): 3.631 ----- -0.429 -1.512 0.512 -0.607 DATA CS_STAT_INFO N RMS: 3.254 ppm Count: 180 Average Difference: 0.925 +/- 3.129 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 156 Average Difference: -0.029 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 189 Average Difference: -0.280 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 176 Average Difference: -0.346 +/- 1.486 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 180 Average Difference: 0.021 +/- 0.640 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.468 115.468 120.510 -5.042 RESID 2 (T): C 174.211 174.211 173.969 0.242 RESID 2 (T): CA 61.939 61.939 62.092 -0.153 RESID 2 (T): CB 70.018 70.018 68.582 1.436 RESID 2 (T): H 8.002 8.002 8.812 -0.810 RESID 3 (Q): N 122.804 122.804 126.115 -3.311 RESID 3 (Q): C 174.443 174.443 174.436 0.007 RESID 3 (Q): CA 56.560 56.560 55.596 0.964 RESID 3 (Q): CB 30.049 30.049 29.163 0.886 RESID 3 (Q): H 8.225 8.225 8.115 0.110 RESID 4 (L): N 120.941 120.941 120.907 0.034 RESID 4 (L): C 174.867 174.867 174.544 0.323 RESID 4 (L): CA 54.500 54.500 54.603 -0.103 RESID 4 (L): CB 47.427 47.427 44.692 2.735 RESID 4 (L): H 6.832 6.832 7.880 -1.048 RESID 5 (D): N 125.936 125.936 122.520 3.416 RESID 5 (D): C 173.417 173.417 175.105 -1.688 RESID 5 (D): CA 54.607 54.607 54.554 0.053 RESID 5 (D): CB 42.393 42.393 42.871 -0.478 RESID 5 (D): H 8.760 8.760 8.467 0.293 RESID 6 (I): N 122.489 122.489 124.873 -2.384 RESID 6 (I): CA 60.118 60.118 59.908 0.210 RESID 6 (I): CB 39.794 39.794 41.022 -1.228 RESID 6 (I): H 8.897 8.897 9.143 -0.246 RESID 7 (V): N 124.979 124.979 126.757 -1.778 RESID 7 (V): CA 60.066 60.066 59.455 0.611 RESID 7 (V): CB 34.162 34.162 35.186 -1.024 RESID 7 (V): H 9.009 9.009 9.004 0.005 RESID 8 (I): N 127.861 127.861 128.524 -0.663 RESID 8 (I): CA 59.841 59.841 58.238 1.603 RESID 8 (I): CB 38.016 38.016 38.160 -0.144 RESID 8 (I): H 8.758 8.758 9.232 -0.474 RESID 9 (V): N 129.205 129.205 128.037 1.168 RESID 9 (V): C 173.949 173.949 175.119 -1.170 RESID 9 (V): CA 61.475 61.475 61.043 0.432 RESID 9 (V): CB 32.396 32.396 32.443 -0.047 RESID 9 (V): H 9.713 9.713 9.359 0.354 RESID 10 (L): N 123.753 123.753 128.174 -4.421 RESID 10 (L): C 174.175 174.175 175.816 -1.641 RESID 10 (L): CA 53.726 53.726 52.681 1.046 RESID 10 (L): CB 44.609 44.609 43.145 1.464 RESID 10 (L): H 9.261 9.261 9.237 0.024 RESID 11 (D): N 125.333 125.333 121.142 4.191 RESID 11 (D): C 174.405 174.405 176.887 -2.482 RESID 11 (D): CA 53.553 53.553 53.351 0.202 RESID 11 (D): CB 41.590 41.590 42.280 -0.690 RESID 11 (D): H 7.867 7.867 8.444 -0.577 RESID 12 (G): N 113.584 113.584 113.332 0.252 RESID 12 (G): C 176.010 176.010 174.202 1.808 RESID 12 (G): CA 44.714 44.714 44.444 0.270 RESID 12 (G): H 8.825 8.825 8.100 0.725 RESID 13 (S): N 114.408 114.408 116.614 -2.206 RESID 13 (S): C 173.728 173.728 174.502 -0.774 RESID 13 (S): CA 58.607 58.607 58.875 -0.268 RESID 13 (S): CB 64.366 64.366 64.518 -0.152 RESID 13 (S): H 8.668 8.668 8.511 0.157 RESID 14 (N): N 117.122 117.122 119.857 -2.735 RESID 14 (N): C 175.323 175.323 175.265 0.058 RESID 14 (N): CA 55.132 55.132 54.427 0.705 RESID 14 (N): CB 37.735 37.735 38.829 -1.094 RESID 14 (N): H 8.800 8.800 9.042 -0.242 RESID 15 (S): N 109.840 109.840 114.260 -4.420 RESID 15 (S): C 175.252 175.252 174.494 0.758 RESID 15 (S): CA 60.352 60.352 58.156 2.196 RESID 15 (S): CB 62.281 62.281 64.170 -1.889 RESID 15 (S): H 8.949 8.949 8.131 0.818 RESID 16 (I): N 125.955 125.955 120.491 5.464 RESID 16 (I): C 175.772 175.772 174.676 1.096 RESID 16 (I): CA 59.419 59.419 60.399 -0.980 RESID 16 (I): CB 34.858 34.858 39.915 -5.057 RESID 16 (I): H 7.463 7.463 7.324 0.139 RESID 17 (Y): N 125.148 125.148 121.224 3.924 RESID 17 (Y): CA 55.534 55.534 56.388 -0.854 RESID 17 (Y): CB 42.633 42.633 37.843 4.790 RESID 17 (Y): H 8.097 8.097 8.373 -0.276 RESID 18 (P): C 177.356 177.356 177.477 -0.121 RESID 18 (P): CA 62.705 62.705 63.109 -0.404 RESID 18 (P): CB 32.970 32.970 32.461 0.509 RESID 19 (W): N 125.777 125.777 123.778 1.999 RESID 19 (W): C 177.067 177.067 176.979 0.088 RESID 19 (W): CA 59.646 59.646 59.373 0.273 RESID 19 (W): CB 29.690 29.690 29.911 -0.221 RESID 19 (W): H 9.064 9.064 8.988 0.076 RESID 20 (D): N 112.639 112.639 119.025 -6.386 RESID 20 (D): C 178.681 178.681 178.684 -0.003 RESID 20 (D): CA 56.214 56.214 57.529 -1.315 RESID 20 (D): CB 40.384 40.384 40.400 -0.016 RESID 20 (D): H 8.476 8.476 8.739 -0.263 RESID 21 (S): N 113.464 113.464 115.822 -2.358 RESID 21 (S): C 176.264 176.264 176.597 -0.333 RESID 21 (S): CA 61.853 61.853 61.921 -0.068 RESID 21 (S): CB 63.207 63.207 63.124 0.083 RESID 21 (S): H 7.436 7.436 7.812 -0.376 RESID 22 (V): N 123.136 123.136 122.036 1.100 RESID 22 (V): C 177.581 177.581 176.903 0.678 RESID 22 (V): CA 66.778 66.778 64.872 1.906 RESID 22 (V): CB 30.884 30.884 31.350 -0.466 RESID 22 (V): H 7.130 7.130 7.269 -0.139 RESID 23 (T): N 110.025 110.025 114.628 -4.603 RESID 23 (T): C 177.587 177.587 176.360 1.227 RESID 23 (T): CA 66.080 66.080 66.230 -0.150 RESID 23 (T): CB 68.089 68.089 68.408 -0.319 RESID 23 (T): H 7.637 7.637 8.180 -0.543 RESID 24 (A): N 123.457 123.457 124.392 -0.935 RESID 24 (A): C 178.927 178.927 178.905 0.022 RESID 24 (A): CA 55.464 55.464 54.961 0.504 RESID 24 (A): CB 18.491 18.491 18.293 0.198 RESID 24 (A): H 7.768 7.768 7.763 0.005 RESID 25 (F): N 118.072 118.072 120.286 -2.214 RESID 25 (F): CA 61.317 61.317 61.190 0.127 RESID 25 (F): CB 38.938 38.938 39.280 -0.342 RESID 25 (F): H 7.064 7.064 7.807 -0.743 RESID 26 (L): N 115.251 115.251 119.073 -3.822 RESID 26 (L): CA 57.703 57.703 57.452 0.251 RESID 26 (L): CB 42.305 42.305 40.454 1.851 RESID 26 (L): H 8.016 8.016 8.572 -0.556 RESID 27 (N): N 114.759 114.759 119.637 -4.878 RESID 27 (N): CA 57.523 57.523 57.050 0.473 RESID 27 (N): CB 40.709 40.709 38.293 2.416 RESID 27 (N): H 7.842 7.842 8.602 -0.760 RESID 28 (D): N 116.899 116.899 119.753 -2.854 RESID 28 (D): CA 56.609 56.609 57.643 -1.034 RESID 28 (D): CB 40.438 40.438 40.670 -0.232 RESID 28 (D): H 7.802 7.802 8.085 -0.283 RESID 29 (L): N 118.230 118.230 121.719 -3.489 RESID 29 (L): CA 57.824 57.824 57.759 0.065 RESID 29 (L): CB 42.013 42.013 41.757 0.256 RESID 29 (L): H 7.970 7.970 7.433 0.537 RESID 30 (L): N 114.781 114.781 118.634 -3.853 RESID 30 (L): C 178.917 178.917 179.159 -0.242 RESID 30 (L): CA 57.693 57.693 56.867 0.826 RESID 30 (L): CB 41.544 41.544 40.753 0.791 RESID 30 (L): H 8.000 8.000 8.489 -0.489 RESID 31 (E): N 113.705 113.705 116.214 -2.509 RESID 31 (E): C 177.554 177.554 177.935 -0.381 RESID 31 (E): CA 58.445 58.445 57.793 0.652 RESID 31 (E): CB 29.424 29.424 29.638 -0.214 RESID 31 (E): H 7.880 7.880 8.127 -0.247 RESID 32 (R): N 114.470 114.470 117.393 -2.923 RESID 32 (R): C 175.851 175.851 176.902 -1.051 RESID 32 (R): CA 55.549 55.549 56.973 -1.424 RESID 32 (R): CB 30.586 30.586 30.947 -0.361 RESID 32 (R): H 7.014 7.014 7.346 -0.332 RESID 33 (M): N 116.853 116.853 118.835 -1.982 RESID 33 (M): C 174.809 174.809 175.085 -0.276 RESID 33 (M): CA 54.694 54.694 55.816 -1.122 RESID 33 (M): CB 35.436 35.436 33.530 1.906 RESID 33 (M): H 7.528 7.528 7.381 0.147 RESID 34 (D): N 123.345 123.345 124.172 -0.827 RESID 34 (D): C 173.878 173.878 175.169 -1.291 RESID 34 (D): CA 53.172 53.172 54.071 -0.899 RESID 34 (D): CB 40.891 40.891 40.676 0.215 RESID 34 (D): H 8.784 8.784 8.659 0.125 RESID 35 (I): N 123.293 123.293 126.060 -2.767 RESID 35 (I): C 176.589 176.589 176.145 0.444 RESID 35 (I): CA 58.830 58.830 58.935 -0.105 RESID 35 (I): CB 38.073 38.073 35.696 2.377 RESID 35 (I): H 7.188 7.188 7.661 -0.473 RESID 36 (G): N 112.822 112.822 114.104 -1.282 RESID 36 (G): CA 45.744 45.744 44.775 0.969 RESID 36 (G): H 8.748 8.748 7.986 0.762 RESID 37 (P): C 178.427 178.427 176.702 1.725 RESID 37 (P): CA 64.849 64.849 64.539 0.310 RESID 37 (P): CB 32.202 32.202 32.504 -0.302 RESID 38 (K): N 116.281 116.281 118.545 -2.264 RESID 38 (K): C 176.306 176.306 174.552 1.754 RESID 38 (K): CA 54.664 54.664 56.647 -1.983 RESID 38 (K): CB 32.645 32.645 32.434 0.211 RESID 38 (K): H 8.262 8.262 7.938 0.324 RESID 39 (Q): N 121.587 121.587 118.718 2.869 RESID 39 (Q): C 176.105 176.105 174.830 1.275 RESID 39 (Q): CA 55.448 55.448 54.688 0.760 RESID 39 (Q): CB 29.540 29.540 31.879 -2.339 RESID 39 (Q): H 7.680 7.680 7.884 -0.204 RESID 40 (T): N 124.944 124.944 114.765 10.179 RESID 40 (T): C 172.592 172.592 173.472 -0.880 RESID 40 (T): CA 63.650 63.650 63.003 0.647 RESID 40 (T): CB 69.597 69.597 66.548 3.049 RESID 40 (T): H 8.525 8.525 8.654 -0.129 RESID 41 (Q): N 122.782 122.782 122.252 0.530 RESID 41 (Q): C 174.312 174.312 174.280 0.032 RESID 41 (Q): CA 55.149 55.149 55.446 -0.297 RESID 41 (Q): CB 33.926 33.926 29.961 3.965 RESID 41 (Q): H 8.821 8.821 8.280 0.541 RESID 42 (V): N 118.560 118.560 124.634 -6.074 RESID 42 (V): C 173.505 173.505 175.517 -2.012 RESID 42 (V): CA 60.005 60.005 60.160 -0.155 RESID 42 (V): CB 36.835 36.835 34.145 2.690 RESID 42 (V): H 8.135 8.135 8.141 -0.006 RESID 43 (G): N 110.800 110.800 114.566 -3.766 RESID 43 (G): C 172.196 172.196 172.393 -0.197 RESID 43 (G): CA 43.290 43.290 43.219 0.071 RESID 43 (G): H 8.606 8.606 8.704 -0.098 RESID 44 (I): N 115.225 115.225 124.410 -9.185 RESID 44 (I): C 174.136 174.136 175.079 -0.943 RESID 44 (I): CA 60.846 60.846 60.839 0.007 RESID 44 (I): CB 41.252 41.252 39.553 1.699 RESID 44 (I): H 7.361 7.361 7.861 -0.500 RESID 45 (V): N 126.880 126.880 126.093 0.787 RESID 45 (V): C 173.113 173.113 174.156 -1.043 RESID 45 (V): CA 59.832 59.832 60.141 -0.308 RESID 45 (V): CB 35.735 35.735 35.863 -0.128 RESID 45 (V): H 9.245 9.245 9.291 -0.046 RESID 46 (Q): N 124.650 124.650 125.862 -1.212 RESID 46 (Q): C 173.879 173.879 174.349 -0.470 RESID 46 (Q): CA 53.759 53.759 53.396 0.363 RESID 46 (Q): CB 32.485 32.485 33.164 -0.679 RESID 46 (Q): H 9.333 9.333 9.202 0.131 RESID 47 (Y): N 123.588 123.588 123.357 0.231 RESID 47 (Y): C 172.762 172.762 173.935 -1.173 RESID 47 (Y): CA 55.419 55.419 55.370 0.049 RESID 47 (Y): CB 44.504 44.504 42.008 2.496 RESID 47 (Y): H 9.300 9.300 9.037 0.263 RESID 48 (G): N 107.867 107.867 110.560 -2.693 RESID 48 (G): C 172.936 172.936 173.752 -0.816 RESID 48 (G): CA 48.040 48.040 45.898 2.142 RESID 48 (G): H 7.894 7.894 8.261 -0.367 RESID 49 (E): N 127.160 127.160 120.234 6.926 RESID 49 (E): C 174.960 174.960 175.976 -1.016 RESID 49 (E): CA 58.254 58.254 58.060 0.194 RESID 49 (E): CB 30.943 30.943 29.869 1.074 RESID 49 (E): H 9.355 9.355 8.603 0.752 RESID 50 (N): N 112.730 112.730 114.877 -2.147 RESID 50 (N): C 174.229 174.229 173.006 1.223 RESID 50 (N): CA 50.806 50.806 52.183 -1.377 RESID 50 (N): CB 41.127 41.127 42.299 -1.172 RESID 50 (N): H 7.494 7.494 7.507 -0.013 RESID 51 (V): N 118.965 118.965 120.384 -1.419 RESID 51 (V): C 174.904 174.904 175.247 -0.343 RESID 51 (V): CA 62.730 62.730 61.548 1.182 RESID 51 (V): CB 34.034 34.034 33.476 0.558 RESID 51 (V): H 8.647 8.647 8.494 0.153 RESID 52 (T): N 122.865 122.865 123.920 -1.055 RESID 52 (T): C 173.383 173.383 173.248 0.135 RESID 52 (T): CA 61.809 61.809 61.300 0.509 RESID 52 (T): CB 71.943 71.943 70.438 1.505 RESID 52 (T): H 9.183 9.183 9.125 0.058 RESID 53 (H): N 126.441 126.441 123.993 2.448 RESID 53 (H): C 175.728 175.728 174.608 1.120 RESID 53 (H): CA 57.162 57.162 54.146 3.016 RESID 53 (H): CB 31.084 31.084 29.952 1.132 RESID 53 (H): H 8.995 8.995 8.608 0.387 RESID 54 (E): N 126.720 126.720 122.946 3.774 RESID 54 (E): C 178.106 178.106 176.300 1.806 RESID 54 (E): CA 57.886 57.886 57.629 0.257 RESID 54 (E): CB 28.570 28.570 30.850 -2.280 RESID 54 (E): H 8.901 8.901 8.903 -0.002 RESID 55 (F): N 106.460 106.460 119.014 -12.554 RESID 55 (F): C 174.320 174.320 174.068 0.252 RESID 55 (F): CA 57.044 57.044 57.475 -0.431 RESID 55 (F): CB 40.763 40.763 41.295 -0.532 RESID 55 (F): H 7.351 7.351 7.567 -0.216 RESID 56 (N): N 119.296 119.296 122.395 -3.099 RESID 56 (N): CA 52.079 52.079 52.294 -0.215 RESID 56 (N): CB 39.705 39.705 39.687 0.018 RESID 56 (N): H 8.378 8.378 8.641 -0.263 RESID 57 (L): C 175.843 175.843 178.288 -2.445 RESID 57 (L): CA 58.498 58.498 58.009 0.489 RESID 57 (L): CB 43.994 43.994 42.234 1.760 RESID 58 (N): N 108.256 108.256 115.570 -7.314 RESID 58 (N): C 177.051 177.051 175.246 1.805 RESID 58 (N): CA 50.879 50.879 53.397 -2.518 RESID 58 (N): CB 38.911 38.911 37.937 0.974 RESID 58 (N): H 7.345 7.345 7.863 -0.518 RESID 59 (K): N 121.550 121.550 119.987 1.563 RESID 59 (K): C 176.380 176.380 176.158 0.222 RESID 59 (K): CA 59.241 59.241 54.517 4.724 RESID 59 (K): CB 32.863 32.863 32.806 0.056 RESID 59 (K): H 7.793 7.793 7.526 0.267 RESID 60 (Y): N 115.388 115.388 117.333 -1.945 RESID 60 (Y): C 176.551 176.551 175.303 1.248 RESID 60 (Y): CA 56.785 56.785 57.239 -0.454 RESID 60 (Y): CB 40.587 40.587 38.671 1.916 RESID 60 (Y): H 8.838 8.838 7.824 1.014 RESID 61 (S): N 113.454 113.454 114.292 -0.838 RESID 61 (S): C 172.093 172.093 173.163 -1.070 RESID 61 (S): CA 57.686 57.686 58.491 -0.805 RESID 61 (S): CB 64.641 64.641 65.468 -0.827 RESID 61 (S): H 8.869 8.869 8.556 0.313 RESID 62 (S): N 110.923 110.923 113.189 -2.266 RESID 62 (S): C 174.355 174.355 174.639 -0.284 RESID 62 (S): CA 56.928 56.928 56.793 0.135 RESID 62 (S): CB 67.154 67.154 66.551 0.603 RESID 62 (S): H 7.236 7.236 7.517 -0.281 RESID 63 (T): N 120.405 120.405 117.508 2.897 RESID 63 (T): C 175.543 175.543 176.354 -0.811 RESID 63 (T): CA 69.245 69.245 67.726 1.519 RESID 63 (T): CB 67.203 67.203 68.685 -1.482 RESID 63 (T): H 9.263 9.263 8.612 0.651 RESID 64 (E): N 119.002 119.002 120.813 -1.811 RESID 64 (E): C 178.754 178.754 178.456 0.298 RESID 64 (E): CA 60.437 60.437 59.947 0.490 RESID 64 (E): CB 29.466 29.466 28.967 0.499 RESID 64 (E): H 8.873 8.873 8.658 0.215 RESID 65 (E): N 114.467 114.467 119.158 -4.691 RESID 65 (E): CA 59.051 59.051 58.874 0.177 RESID 65 (E): CB 31.338 31.338 29.386 1.952 RESID 65 (E): H 7.299 7.299 7.770 -0.471 RESID 66 (V): N 118.486 118.486 120.250 -1.764 RESID 66 (V): C 176.723 176.723 178.045 -1.322 RESID 66 (V): CA 66.018 66.018 66.331 -0.313 RESID 66 (V): CB 31.535 31.535 31.639 -0.104 RESID 66 (V): H 7.361 7.361 8.000 -0.639 RESID 67 (L): N 119.314 119.314 121.234 -1.920 RESID 67 (L): C 180.087 180.087 178.672 1.415 RESID 67 (L): CA 58.000 58.000 58.231 -0.231 RESID 67 (L): CB 41.941 41.941 42.141 -0.200 RESID 67 (L): H 8.154 8.154 8.113 0.041 RESID 68 (V): N 117.110 117.110 118.285 -1.175 RESID 68 (V): C 179.736 179.736 177.238 2.498 RESID 68 (V): CA 66.193 66.193 65.481 0.712 RESID 68 (V): CB 32.196 32.196 31.753 0.442 RESID 68 (V): H 7.110 7.110 8.526 -1.416 RESID 69 (A): N 119.661 119.661 122.043 -2.382 RESID 69 (A): C 181.653 181.653 178.753 2.900 RESID 69 (A): CA 55.080 55.080 54.714 0.366 RESID 69 (A): CB 20.080 20.080 17.168 2.912 RESID 69 (A): H 6.970 6.970 7.616 -0.646 RESID 70 (A): N 120.071 120.071 120.831 -0.760 RESID 70 (A): C 178.758 178.758 178.903 -0.145 RESID 70 (A): CA 55.103 55.103 55.218 -0.115 RESID 70 (A): CB 18.097 18.097 18.704 -0.607 RESID 70 (A): H 8.881 8.881 7.608 1.273 RESID 71 (K): N 112.889 112.889 114.220 -1.331 RESID 71 (K): C 177.551 177.551 178.021 -0.470 RESID 71 (K): CA 58.190 58.190 57.738 0.452 RESID 71 (K): CB 32.837 32.837 32.231 0.606 RESID 71 (K): H 7.124 7.124 7.607 -0.483 RESID 72 (K): N 114.633 114.633 119.159 -4.526 RESID 72 (K): C 176.789 176.789 177.056 -0.267 RESID 72 (K): CA 55.865 55.865 57.872 -2.007 RESID 72 (K): CB 33.407 33.407 33.303 0.104 RESID 72 (K): H 7.150 7.150 7.581 -0.431 RESID 73 (I): N 120.045 120.045 121.171 -1.126 RESID 73 (I): C 176.494 176.494 174.783 1.711 RESID 73 (I): CA 63.029 63.029 61.274 1.755 RESID 73 (I): CB 37.347 37.347 37.489 -0.142 RESID 73 (I): H 7.164 7.164 7.692 -0.528 RESID 74 (V): N 126.199 126.199 122.668 3.531 RESID 74 (V): C 174.021 174.021 174.293 -0.272 RESID 74 (V): CA 59.647 59.647 59.653 -0.006 RESID 74 (V): CB 33.973 33.973 33.855 0.118 RESID 74 (V): H 8.174 8.174 7.907 0.267 RESID 75 (Q): N 123.009 123.009 124.437 -1.428 RESID 75 (Q): CA 55.478 55.478 55.095 0.383 RESID 75 (Q): CB 27.131 27.131 29.063 -1.932 RESID 75 (Q): H 7.569 7.569 6.675 0.894 RESID 76 (R): N 129.740 129.740 123.762 5.978 RESID 76 (R): C 178.628 178.628 175.655 2.973 RESID 76 (R): CA 57.917 57.917 56.167 1.750 RESID 76 (R): CB 29.779 29.779 30.955 -1.176 RESID 76 (R): H 9.670 9.670 8.571 1.099 RESID 77 (G): N 106.443 106.443 104.472 1.971 RESID 77 (G): C 174.221 174.221 172.700 1.521 RESID 77 (G): CA 44.916 44.916 44.898 0.018 RESID 77 (G): H 7.360 7.360 7.891 -0.531 RESID 78 (G): N 103.622 103.622 105.742 -2.120 RESID 78 (G): C 172.710 172.710 172.713 -0.003 RESID 78 (G): CA 46.986 46.986 45.087 1.899 RESID 78 (G): H 7.851 7.851 8.179 -0.328 RESID 79 (R): N 124.452 124.452 119.427 5.025 RESID 79 (R): C 174.484 174.484 175.013 -0.529 RESID 79 (R): CA 57.437 57.437 55.315 2.122 RESID 79 (R): CB 30.338 30.338 31.451 -1.113 RESID 79 (R): H 9.952 9.952 9.327 0.625 RESID 80 (Q): N 113.887 113.887 118.243 -4.356 RESID 80 (Q): C 173.824 173.824 174.237 -0.413 RESID 80 (Q): CA 55.041 55.041 54.848 0.193 RESID 80 (Q): CB 35.655 35.655 33.290 2.365 RESID 80 (Q): H 7.411 7.411 7.620 -0.209 RESID 81 (T): N 117.791 117.791 122.057 -4.266 RESID 81 (T): C 175.393 175.393 172.983 2.410 RESID 81 (T): CA 62.222 62.222 61.812 0.410 RESID 81 (T): CB 71.140 71.140 69.930 1.210 RESID 81 (T): H 11.198 11.198 9.421 1.777 RESID 82 (M): N 128.338 128.338 127.909 0.429 RESID 82 (M): C 175.011 175.011 176.114 -1.103 RESID 82 (M): CA 52.078 52.078 52.957 -0.879 RESID 82 (M): CB 29.146 29.146 33.505 -4.359 RESID 82 (M): H 8.679 8.679 9.251 -0.572 RESID 83 (T): N 120.032 120.032 121.522 -1.490 RESID 83 (T): C 175.014 175.014 175.602 -0.588 RESID 83 (T): CA 65.627 65.627 66.831 -1.204 RESID 83 (T): CB 69.254 69.254 68.857 0.397 RESID 83 (T): H 6.986 6.986 8.895 -1.909 RESID 84 (A): N 126.207 126.207 123.588 2.619 RESID 84 (A): C 179.500 179.500 179.008 0.492 RESID 84 (A): CA 56.069 56.069 54.990 1.079 RESID 84 (A): CB 16.730 16.730 18.180 -1.450 RESID 84 (A): H 10.069 10.069 8.217 1.852 RESID 85 (L): N 119.501 119.501 119.952 -0.451 RESID 85 (L): C 181.098 181.098 178.966 2.132 RESID 85 (L): CA 57.906 57.906 57.498 0.407 RESID 85 (L): CB 41.768 41.768 41.708 0.060 RESID 85 (L): H 8.166 8.166 7.459 0.707 RESID 86 (G): N 110.546 110.546 107.945 2.601 RESID 86 (G): C 174.135 174.135 176.027 -1.892 RESID 86 (G): CA 47.323 47.323 47.234 0.089 RESID 86 (G): H 8.720 8.720 8.120 0.600 RESID 87 (I): N 120.213 120.213 122.149 -1.936 RESID 87 (I): C 177.503 177.503 177.519 -0.016 RESID 87 (I): CA 66.253 66.253 65.522 0.731 RESID 87 (I): CB 38.911 38.911 37.788 1.123 RESID 87 (I): H 8.141 8.141 8.139 0.002 RESID 88 (D): N 118.326 118.326 119.933 -1.607 RESID 88 (D): C 178.751 178.751 178.616 0.135 RESID 88 (D): CA 57.569 57.569 57.744 -0.175 RESID 88 (D): CB 43.248 43.248 41.024 2.224 RESID 88 (D): H 8.512 8.512 8.546 -0.034 RESID 89 (T): N 112.028 112.028 115.861 -3.833 RESID 89 (T): C 176.400 176.400 176.208 0.192 RESID 89 (T): CA 68.345 68.345 65.167 3.178 RESID 89 (T): CB 67.082 67.082 69.148 -2.066 RESID 89 (T): H 8.470 8.470 8.087 0.383 RESID 90 (A): N 124.209 124.209 125.006 -0.797 RESID 90 (A): C 178.756 178.756 179.047 -0.291 RESID 90 (A): CA 56.016 56.016 55.377 0.639 RESID 90 (A): CB 19.009 19.009 18.517 0.492 RESID 90 (A): H 8.159 8.159 8.482 -0.323 RESID 91 (R): N 116.481 116.481 115.936 0.545 RESID 91 (R): C 177.990 177.990 177.157 0.833 RESID 91 (R): CA 60.729 60.729 58.837 1.892 RESID 91 (R): CB 29.918 29.918 30.207 -0.289 RESID 91 (R): H 8.479 8.479 8.113 0.366 RESID 92 (K): N 113.675 113.675 116.084 -2.409 RESID 92 (K): C 178.208 178.208 176.902 1.306 RESID 92 (K): CA 58.980 58.980 57.607 1.373 RESID 92 (K): CB 34.233 34.233 32.634 1.599 RESID 92 (K): H 8.073 8.073 7.425 0.648 RESID 93 (E): N 112.950 112.950 118.397 -5.447 RESID 93 (E): C 178.160 178.160 177.865 0.295 RESID 93 (E): CA 57.300 57.300 58.071 -0.771 RESID 93 (E): CB 33.059 33.059 31.357 1.702 RESID 93 (E): H 8.678 8.678 8.015 0.663 RESID 94 (A): N 119.150 119.150 123.867 -4.717 RESID 94 (A): C 177.262 177.262 179.380 -2.118 RESID 94 (A): CA 55.111 55.111 54.598 0.513 RESID 94 (A): CB 20.213 20.213 18.997 1.216 RESID 94 (A): H 8.529 8.529 7.943 0.586 RESID 95 (F): N 111.282 111.282 118.595 -7.313 RESID 95 (F): C 175.308 175.308 174.870 0.438 RESID 95 (F): CA 56.984 56.984 57.935 -0.951 RESID 95 (F): CB 37.965 37.965 37.536 0.429 RESID 95 (F): H 6.981 6.981 7.930 -0.949 RESID 96 (T): N 106.274 106.274 110.577 -4.303 RESID 96 (T): CA 59.540 59.540 59.725 -0.185 RESID 96 (T): CB 71.910 71.910 72.141 -0.231 RESID 96 (T): H 6.842 6.842 7.595 -0.753 RESID 98 (A): C 179.284 179.284 179.338 -0.054 RESID 98 (A): CA 55.021 55.021 54.007 1.014 RESID 98 (A): CB 18.656 18.656 18.403 0.253 RESID 99 (R): N 114.439 114.439 117.063 -2.624 RESID 99 (R): C 174.052 174.052 175.867 -1.815 RESID 99 (R): CA 56.715 56.715 54.555 2.160 RESID 99 (R): CB 30.274 30.274 30.400 -0.126 RESID 99 (R): H 7.061 7.061 7.768 -0.707 RESID 100 (G): N 101.608 101.608 105.180 -3.572 RESID 100 (G): C 174.164 174.164 173.762 0.402 RESID 100 (G): CA 45.710 45.710 44.625 1.085 RESID 100 (G): H 7.496 7.496 7.540 -0.044 RESID 101 (A): N 123.007 123.007 123.506 -0.499 RESID 101 (A): C 177.955 177.955 177.072 0.883 RESID 101 (A): CA 53.120 53.120 51.651 1.469 RESID 101 (A): CB 18.525 18.525 19.864 -1.339 RESID 101 (A): H 7.691 7.691 8.111 -0.420 RESID 102 (R): N 124.837 124.837 123.888 0.949 RESID 102 (R): C 176.459 176.459 176.471 -0.012 RESID 102 (R): CA 55.186 55.186 54.442 0.744 RESID 102 (R): CB 32.273 32.273 31.045 1.228 RESID 102 (R): H 9.456 9.456 9.558 -0.102 RESID 103 (R): N 123.729 123.729 124.597 -0.868 RESID 103 (R): CA 57.793 57.793 57.172 0.621 RESID 103 (R): CB 30.039 30.039 30.505 -0.466 RESID 103 (R): H 8.520 8.520 8.690 -0.170 RESID 104 (G): N 108.061 108.061 111.621 -3.560 RESID 104 (G): CA 45.909 45.909 44.772 1.137 RESID 104 (G): H 8.345 8.345 8.779 -0.434 RESID 105 (V): N 118.807 118.807 118.994 -0.187 RESID 105 (V): C 176.102 176.102 175.239 0.863 RESID 105 (V): CA 61.805 61.805 60.331 1.474 RESID 105 (V): CB 31.820 31.820 33.947 -2.127 RESID 105 (V): H 7.298 7.298 7.552 -0.254 RESID 106 (K): N 127.841 127.841 124.871 2.970 RESID 106 (K): C 174.143 174.143 175.849 -1.706 RESID 106 (K): CA 57.647 57.647 56.699 0.948 RESID 106 (K): CB 33.387 33.387 32.069 1.319 RESID 106 (K): H 8.288 8.288 8.650 -0.362 RESID 107 (K): N 122.939 122.939 125.372 -2.433 RESID 107 (K): C 176.540 176.540 175.509 1.031 RESID 107 (K): CA 55.587 55.587 55.503 0.084 RESID 107 (K): CB 35.607 35.607 32.462 3.145 RESID 107 (K): H 8.401 8.401 8.558 -0.157 RESID 108 (V): N 122.376 122.376 125.933 -3.557 RESID 108 (V): C 174.507 174.507 174.882 -0.375 RESID 108 (V): CA 60.011 60.011 60.769 -0.758 RESID 108 (V): CB 36.923 36.923 34.894 2.029 RESID 108 (V): H 8.940 8.940 9.290 -0.350 RESID 109 (M): N 124.377 124.377 126.293 -1.916 RESID 109 (M): C 175.232 175.232 174.837 0.395 RESID 109 (M): CA 54.123 54.123 54.775 -0.652 RESID 109 (M): CB 39.360 39.360 35.567 3.793 RESID 109 (M): H 9.599 9.599 9.513 0.086 RESID 110 (V): N 123.296 123.296 125.615 -2.319 RESID 110 (V): CA 61.198 61.198 61.560 -0.362 RESID 110 (V): CB 34.175 34.175 33.495 0.680 RESID 110 (V): H 8.484 8.484 9.477 -0.993 RESID 111 (I): N 128.689 128.689 127.735 0.954 RESID 111 (I): C 173.965 173.965 174.564 -0.599 RESID 111 (I): CA 61.337 61.337 59.776 1.561 RESID 111 (I): CB 41.289 41.289 41.277 0.012 RESID 111 (I): H 9.330 9.330 9.382 -0.052 RESID 112 (V): N 127.498 127.498 127.236 0.262 RESID 112 (V): C 174.932 174.932 174.729 0.203 RESID 112 (V): CA 60.642 60.642 59.696 0.946 RESID 112 (V): CB 33.190 33.190 34.310 -1.120 RESID 112 (V): H 8.376 8.376 8.750 -0.374 RESID 113 (T): N 116.756 116.756 123.523 -6.767 RESID 113 (T): C 170.881 170.881 173.616 -2.735 RESID 113 (T): CA 60.693 60.693 60.878 -0.185 RESID 113 (T): CB 67.772 67.772 71.895 -4.123 RESID 113 (T): H 8.521 8.521 8.948 -0.427 RESID 114 (D): N 122.719 122.719 122.825 -0.106 RESID 114 (D): C 177.015 177.015 176.943 0.072 RESID 114 (D): CA 54.041 54.041 54.549 -0.508 RESID 114 (D): CB 42.671 42.671 41.353 1.318 RESID 114 (D): H 7.341 7.341 8.714 -1.373 RESID 115 (G): N 103.370 103.370 107.572 -4.202 RESID 115 (G): C 171.751 171.751 172.853 -1.102 RESID 115 (G): CA 46.670 46.670 45.403 1.267 RESID 115 (G): H 7.312 7.312 7.864 -0.552 RESID 116 (E): N 120.631 120.631 120.704 -0.073 RESID 116 (E): C 175.037 175.037 174.508 0.529 RESID 116 (E): CA 54.252 54.252 55.237 -0.985 RESID 116 (E): CB 27.313 27.313 32.675 -5.362 RESID 116 (E): H 7.332 7.332 8.317 -0.985 RESID 117 (S): N 116.730 116.730 120.263 -3.533 RESID 117 (S): C 176.356 176.356 174.124 2.232 RESID 117 (S): CA 57.832 57.832 58.127 -0.295 RESID 117 (S): CB 66.407 66.407 63.468 2.939 RESID 117 (S): H 7.964 7.964 8.739 -0.775 RESID 118 (H): N 115.543 115.543 121.855 -6.312 RESID 118 (H): C 176.602 176.602 174.732 1.870 RESID 118 (H): CA 59.291 59.291 59.153 0.138 RESID 118 (H): CB 32.819 32.819 30.251 2.568 RESID 118 (H): H 9.274 9.274 8.509 0.765 RESID 119 (D): N 120.197 120.197 116.606 3.591 RESID 119 (D): CA 52.565 52.565 53.251 -0.686 RESID 119 (D): CB 40.309 40.309 42.605 -2.296 RESID 119 (D): H 8.160 8.160 8.183 -0.023 RESID 120 (N): CA 56.154 56.154 53.223 2.931 RESID 120 (N): CB 38.139 38.139 38.686 -0.547 RESID 121 (H): CA 58.471 58.471 60.801 -2.330 RESID 121 (H): CB 29.510 29.510 30.034 -0.524 RESID 122 (R): N 117.636 117.636 119.821 -2.185 RESID 122 (R): CA 55.611 55.611 59.411 -3.800 RESID 122 (R): CB 31.786 31.786 30.008 1.778 RESID 122 (R): H 7.299 7.299 8.959 -1.660 RESID 123 (L): N 119.507 119.507 121.444 -1.937 RESID 123 (L): CA 58.471 58.471 58.323 0.148 RESID 123 (L): CB 42.176 42.176 41.254 0.922 RESID 123 (L): H 7.065 7.065 8.067 -1.002 RESID 124 (K): N 116.723 116.723 117.620 -0.897 RESID 124 (K): CA 60.473 60.473 58.986 1.487 RESID 124 (K): CB 31.875 31.875 31.622 0.253 RESID 124 (K): H 8.426 8.426 7.913 0.513 RESID 125 (K): N 119.329 119.329 120.253 -0.924 RESID 125 (K): CA 58.352 58.352 58.608 -0.256 RESID 125 (K): CB 31.484 31.484 32.050 -0.566 RESID 125 (K): H 7.746 7.746 7.385 0.361 RESID 126 (V): N 117.688 117.688 120.411 -2.723 RESID 126 (V): C 178.187 178.187 178.730 -0.543 RESID 126 (V): CA 66.142 66.142 66.644 -0.502 RESID 126 (V): CB 31.976 31.976 31.730 0.246 RESID 126 (V): H 7.450 7.450 8.476 -1.026 RESID 127 (I): N 120.125 120.125 120.273 -0.148 RESID 127 (I): C 178.008 178.008 177.540 0.468 RESID 127 (I): CA 63.283 63.283 64.732 -1.449 RESID 127 (I): CB 35.369 35.369 37.449 -2.080 RESID 127 (I): H 8.653 8.653 8.200 0.453 RESID 128 (Q): N 121.110 121.110 119.755 1.355 RESID 128 (Q): C 178.258 178.258 178.232 0.026 RESID 128 (Q): CA 58.797 58.797 59.642 -0.845 RESID 128 (Q): CB 27.505 27.505 28.378 -0.873 RESID 128 (Q): H 8.009 8.009 8.068 -0.059 RESID 129 (D): N 119.024 119.024 120.565 -1.541 RESID 129 (D): C 179.705 179.705 178.626 1.079 RESID 129 (D): CA 58.062 58.062 57.448 0.614 RESID 129 (D): CB 39.777 39.777 40.288 -0.511 RESID 129 (D): H 8.428 8.428 8.144 0.284 RESID 130 (C): N 115.536 115.536 118.343 -2.807 RESID 130 (C): C 176.824 176.824 176.452 0.372 RESID 130 (C): CA 64.211 64.211 63.979 0.232 RESID 130 (C): CB 27.770 27.770 27.512 0.258 RESID 130 (C): H 7.608 7.608 8.214 -0.606 RESID 131 (E): N 123.098 123.098 120.252 2.846 RESID 131 (E): C 180.904 180.904 178.136 2.768 RESID 131 (E): CA 59.010 59.010 59.225 -0.215 RESID 131 (E): CB 29.418 29.418 29.452 -0.034 RESID 131 (E): H 8.538 8.538 7.947 0.591 RESID 132 (D): N 121.058 121.058 119.825 1.233 RESID 132 (D): C 177.666 177.666 178.075 -0.409 RESID 132 (D): CA 57.002 57.002 56.636 0.366 RESID 132 (D): CB 40.439 40.439 40.991 -0.552 RESID 132 (D): H 8.844 8.844 7.922 0.922 RESID 133 (E): N 116.312 116.312 117.455 -1.143 RESID 133 (E): C 174.841 174.841 175.941 -1.100 RESID 133 (E): CA 56.298 56.298 56.237 0.061 RESID 133 (E): CB 30.266 30.266 30.442 -0.176 RESID 133 (E): H 6.997 6.997 8.159 -1.162 RESID 134 (N): N 113.879 113.879 114.878 -0.999 RESID 134 (N): C 174.994 174.994 173.688 1.306 RESID 134 (N): CA 54.449 54.449 54.186 0.263 RESID 134 (N): CB 37.147 37.147 36.754 0.393 RESID 134 (N): H 8.069 8.069 7.610 0.459 RESID 135 (I): N 118.502 118.502 119.093 -0.591 RESID 135 (I): C 175.226 175.226 175.304 -0.078 RESID 135 (I): CA 61.286 61.286 60.787 0.499 RESID 135 (I): CB 39.056 39.056 39.444 -0.388 RESID 135 (I): H 7.583 7.583 8.470 -0.887 RESID 136 (Q): N 131.359 131.359 125.170 6.189 RESID 136 (Q): C 174.743 174.743 174.681 0.062 RESID 136 (Q): CA 56.088 56.088 54.911 1.177 RESID 136 (Q): CB 29.385 29.385 28.740 0.645 RESID 136 (Q): H 7.950 7.950 8.460 -0.510 RESID 137 (R): N 124.191 124.191 124.246 -0.055 RESID 137 (R): C 175.598 175.598 175.601 -0.003 RESID 137 (R): CA 54.853 54.853 55.232 -0.379 RESID 137 (R): CB 31.120 31.120 31.036 0.084 RESID 137 (R): H 9.182 9.182 7.815 1.367 RESID 138 (F): N 121.323 121.323 126.706 -5.383 RESID 138 (F): C 175.241 175.241 174.692 0.549 RESID 138 (F): CA 56.641 56.641 57.344 -0.703 RESID 138 (F): CB 42.394 42.394 42.063 0.331 RESID 138 (F): H 9.214 9.214 9.484 -0.270 RESID 139 (S): N 118.044 118.044 118.378 -0.334 RESID 139 (S): C 171.137 171.137 173.567 -2.430 RESID 139 (S): CA 55.777 55.777 56.028 -0.251 RESID 139 (S): CB 66.783 66.783 65.209 1.574 RESID 139 (S): H 9.601 9.601 9.328 0.273 RESID 140 (I): N 123.236 123.236 125.208 -1.972 RESID 140 (I): C 174.822 174.822 174.110 0.712 RESID 140 (I): CA 56.556 56.556 57.750 -1.194 RESID 140 (I): CB 37.629 37.629 39.780 -2.151 RESID 140 (I): H 9.066 9.066 8.939 0.127 RESID 141 (A): N 125.375 125.375 128.693 -3.318 RESID 141 (A): C 177.131 177.131 175.416 1.715 RESID 141 (A): CA 51.117 51.117 49.844 1.273 RESID 141 (A): CB 21.403 21.403 21.871 -0.468 RESID 141 (A): H 8.790 8.790 8.498 0.292 RESID 142 (I): N 123.744 123.744 124.976 -1.232 RESID 142 (I): C 174.758 174.758 174.110 0.648 RESID 142 (I): CA 58.193 58.193 59.992 -1.799 RESID 142 (I): CB 39.082 39.082 40.824 -1.742 RESID 142 (I): H 7.973 7.973 7.910 0.063 RESID 143 (L): N 123.041 123.041 125.687 -2.646 RESID 143 (L): CA 54.972 54.972 53.864 1.108 RESID 143 (L): CB 43.790 43.790 45.239 -1.449 RESID 143 (L): H 8.019 8.019 8.084 -0.065 RESID 144 (G): N 108.993 108.993 107.036 1.957 RESID 144 (G): CA 46.239 46.239 44.607 1.632 RESID 144 (G): H 8.581 8.581 8.195 0.386 RESID 145 (S): N 114.953 114.953 115.141 -0.188 RESID 145 (S): CA 58.614 58.614 58.789 -0.175 RESID 145 (S): CB 63.966 63.966 63.827 0.139 RESID 145 (S): H 8.589 8.589 8.199 0.390 RESID 146 (Y): N 117.249 117.249 122.816 -5.567 RESID 146 (Y): CA 56.684 56.684 57.563 -0.879 RESID 146 (Y): CB 39.174 39.174 38.851 0.323 RESID 146 (Y): H 7.476 7.476 8.156 -0.680 RESID 147 (N): CA 53.886 53.886 53.614 0.272 RESID 147 (N): CB 38.657 38.657 41.042 -2.385 RESID 148 (R): N 123.288 123.288 123.320 -0.032 RESID 148 (R): CA 55.535 55.535 55.970 -0.435 RESID 148 (R): CB 30.764 30.764 30.770 -0.006 RESID 148 (R): H 8.404 8.404 8.741 -0.337 RESID 149 (G): N 107.339 107.339 109.332 -1.993 RESID 149 (G): CA 45.929 45.929 44.765 1.164 RESID 149 (G): H 8.224 8.224 7.910 0.314 RESID 150 (N): N 119.090 119.090 123.226 -4.136 RESID 150 (N): C 175.341 175.341 175.893 -0.552 RESID 150 (N): CA 53.387 53.387 53.070 0.317 RESID 150 (N): CB 38.706 38.706 38.054 0.652 RESID 150 (N): H 8.309 8.309 8.577 -0.268 RESID 151 (L): N 121.177 121.177 124.908 -3.731 RESID 151 (L): C 177.527 177.527 176.536 0.991 RESID 151 (L): CA 55.737 55.737 54.297 1.440 RESID 151 (L): CB 42.673 42.673 41.681 0.992 RESID 151 (L): H 7.929 7.929 8.430 -0.501 RESID 152 (S): N 115.325 115.325 113.791 1.534 RESID 152 (S): C 175.354 175.354 175.700 -0.346 RESID 152 (S): CA 57.739 57.739 59.112 -1.373 RESID 152 (S): CB 63.247 63.247 61.603 1.644 RESID 152 (S): H 8.185 8.185 8.580 -0.395 RESID 153 (T): N 115.287 115.287 116.214 -0.927 RESID 153 (T): C 175.758 175.758 175.833 -0.075 RESID 153 (T): CA 63.577 63.577 66.356 -2.779 RESID 153 (T): CB 69.280 69.280 68.731 0.549 RESID 153 (T): H 8.134 8.134 8.630 -0.496 RESID 154 (E): N 121.501 121.501 121.200 0.301 RESID 154 (E): C 178.589 178.589 178.633 -0.044 RESID 154 (E): CA 59.978 59.978 58.784 1.194 RESID 154 (E): CB 29.348 29.348 28.314 1.034 RESID 154 (E): H 8.342 8.342 8.654 -0.312 RESID 155 (K): N 117.473 117.473 118.927 -1.454 RESID 155 (K): C 179.039 179.039 178.302 0.737 RESID 155 (K): CA 58.776 58.776 57.651 1.125 RESID 155 (K): CB 31.843 31.843 31.962 -0.119 RESID 155 (K): H 7.752 7.752 7.607 0.145 RESID 156 (F): N 120.254 120.254 117.249 3.005 RESID 156 (F): C 178.765 178.765 177.331 1.434 RESID 156 (F): CA 57.339 57.339 60.524 -3.185 RESID 156 (F): CB 37.037 37.037 39.658 -2.621 RESID 156 (F): H 7.072 7.072 7.633 -0.561 RESID 157 (V): N 118.268 118.268 120.329 -2.061 RESID 157 (V): C 177.861 177.861 177.629 0.232 RESID 157 (V): CA 67.455 67.455 66.759 0.696 RESID 157 (V): CB 31.863 31.863 31.565 0.298 RESID 157 (V): H 8.007 8.007 8.232 -0.225 RESID 158 (E): N 117.100 117.100 118.739 -1.639 RESID 158 (E): C 179.377 179.377 178.640 0.737 RESID 158 (E): CA 59.491 59.491 59.651 -0.160 RESID 158 (E): CB 29.346 29.346 28.780 0.566 RESID 158 (E): H 7.875 7.875 8.485 -0.610 RESID 159 (E): N 119.959 119.959 117.976 1.983 RESID 159 (E): C 179.622 179.622 177.852 1.770 RESID 159 (E): CA 60.351 60.351 58.438 1.913 RESID 159 (E): CB 29.359 29.359 29.280 0.079 RESID 159 (E): H 7.746 7.746 7.662 0.084 RESID 160 (I): N 119.530 119.530 117.149 2.381 RESID 160 (I): C 180.262 180.262 177.953 2.309 RESID 160 (I): CA 66.305 66.305 63.765 2.540 RESID 160 (I): CB 39.319 39.319 38.228 1.091 RESID 160 (I): H 8.094 8.094 7.321 0.773 RESID 161 (K): N 121.437 121.437 121.096 0.341 RESID 161 (K): C 178.518 178.518 178.481 0.037 RESID 161 (K): CA 60.656 60.656 59.492 1.164 RESID 161 (K): CB 32.601 32.601 31.740 0.861 RESID 161 (K): H 8.500 8.500 8.400 0.100 RESID 162 (S): N 113.380 113.380 114.502 -1.122 RESID 162 (S): C 174.773 174.773 175.179 -0.406 RESID 162 (S): CA 61.208 61.208 61.000 0.208 RESID 162 (S): CB 62.725 62.725 62.839 -0.114 RESID 162 (S): H 7.653 7.653 7.561 0.091 RESID 163 (I): N 121.115 121.115 120.212 0.903 RESID 163 (I): C 175.371 175.371 175.429 -0.058 RESID 163 (I): CA 62.854 62.854 64.005 -1.151 RESID 163 (I): CB 39.637 39.637 38.041 1.596 RESID 163 (I): H 7.068 7.068 7.453 -0.385 RESID 164 (A): N 120.332 120.332 120.581 -0.249 RESID 164 (A): C 178.713 178.713 177.146 1.567 RESID 164 (A): CA 52.553 52.553 51.562 0.992 RESID 164 (A): CB 19.820 19.820 19.607 0.213 RESID 164 (A): H 6.801 6.801 7.365 -0.564 RESID 165 (S): N 120.959 120.959 119.914 1.045 RESID 165 (S): C 171.079 171.079 175.079 -4.000 RESID 165 (S): CA 61.464 61.464 60.159 1.305 RESID 165 (S): CB 61.858 61.858 63.800 -1.942 RESID 165 (S): H 8.656 8.656 8.770 -0.114 RESID 166 (E): N 116.428 116.428 121.298 -4.870 RESID 166 (E): CA 54.147 54.147 54.097 0.050 RESID 166 (E): CB 30.057 30.057 28.649 1.407 RESID 166 (E): H 7.949 7.949 8.098 -0.149 RESID 167 (P): CA 61.784 61.784 63.923 -2.139 RESID 167 (P): CB 34.469 34.469 31.888 2.581 RESID 168 (T): C 176.433 176.433 176.347 0.086 RESID 168 (T): CA 67.606 67.606 65.279 2.326 RESID 168 (T): CB 69.086 69.086 68.844 0.242 RESID 169 (E): N 118.116 118.116 120.927 -2.811 RESID 169 (E): C 177.434 177.434 177.286 0.148 RESID 169 (E): CA 58.949 58.949 58.843 0.107 RESID 169 (E): CB 28.571 28.571 29.296 -0.725 RESID 169 (E): H 9.598 9.598 8.646 0.952 RESID 170 (K): N 114.965 114.965 113.363 1.602 RESID 170 (K): C 173.967 173.967 176.327 -2.360 RESID 170 (K): CA 56.221 56.221 55.953 0.268 RESID 170 (K): CB 33.814 33.814 32.664 1.150 RESID 170 (K): H 7.300 7.300 7.433 -0.133 RESID 171 (H): N 112.017 112.017 116.315 -4.298 RESID 171 (H): C 171.860 171.860 172.913 -1.053 RESID 171 (H): CA 57.840 57.840 55.830 2.010 RESID 171 (H): CB 33.695 33.695 33.283 0.412 RESID 171 (H): H 7.198 7.198 8.059 -0.861 RESID 172 (F): N 121.188 121.188 120.840 0.348 RESID 172 (F): C 172.383 172.383 173.041 -0.658 RESID 172 (F): CA 55.210 55.210 56.934 -1.724 RESID 172 (F): CB 41.412 41.412 42.448 -1.036 RESID 172 (F): H 7.342 7.342 8.179 -0.837 RESID 173 (F): N 120.855 120.855 120.365 0.490 RESID 173 (F): C 173.751 173.751 172.477 1.274 RESID 173 (F): CA 55.895 55.895 56.381 -0.486 RESID 173 (F): CB 45.217 45.217 40.184 5.033 RESID 173 (F): H 8.012 8.012 7.858 0.154 RESID 174 (N): N 118.624 118.624 117.636 0.988 RESID 174 (N): C 176.826 176.826 176.962 -0.136 RESID 174 (N): CA 53.298 53.298 51.559 1.739 RESID 174 (N): CB 40.549 40.549 39.682 0.867 RESID 174 (N): H 8.760 8.760 8.474 0.286 RESID 175 (V): N 122.779 122.779 121.639 1.140 RESID 175 (V): C 174.743 174.743 176.247 -1.504 RESID 175 (V): CA 64.542 64.542 65.522 -0.980 RESID 175 (V): CB 32.081 32.081 31.336 0.745 RESID 175 (V): H 8.349 8.349 7.895 0.454 RESID 176 (S): N 111.983 111.983 111.642 0.341 RESID 176 (S): C 174.583 174.583 173.789 0.794 RESID 176 (S): CA 57.972 57.972 58.971 -0.999 RESID 176 (S): CB 63.722 63.722 63.167 0.555 RESID 176 (S): H 7.933 7.933 7.991 -0.058 RESID 177 (D): N 122.321 122.321 121.305 1.016 RESID 177 (D): C 178.008 178.008 175.747 2.261 RESID 177 (D): CA 54.315 54.315 53.579 0.736 RESID 177 (D): CB 41.687 41.687 42.589 -0.902 RESID 177 (D): H 7.696 7.696 7.672 0.024 RESID 178 (E): N 128.610 128.610 125.383 3.227 RESID 178 (E): C 177.787 177.787 177.195 0.592 RESID 178 (E): CA 59.124 59.124 57.453 1.671 RESID 178 (E): CB 29.724 29.724 29.822 -0.098 RESID 178 (E): H 9.211 9.211 8.791 0.420 RESID 179 (L): N 117.532 117.532 122.170 -4.638 RESID 179 (L): C 178.646 178.646 178.000 0.646 RESID 179 (L): CA 55.075 55.075 56.811 -1.736 RESID 179 (L): CB 41.784 41.784 41.788 -0.004 RESID 179 (L): H 8.683 8.683 7.412 1.271 RESID 180 (A): N 123.387 123.387 121.659 1.728 RESID 180 (A): C 178.175 178.175 178.881 -0.706 RESID 180 (A): CA 55.957 55.957 54.510 1.447 RESID 180 (A): CB 19.321 19.321 17.579 1.742 RESID 180 (A): H 7.627 7.627 8.990 -1.363 RESID 181 (L): N 114.375 114.375 117.762 -3.387 RESID 181 (L): C 178.681 178.681 178.763 -0.082 RESID 181 (L): CA 58.132 58.132 57.306 0.826 RESID 181 (L): CB 41.138 41.138 41.320 -0.182 RESID 181 (L): H 7.638 7.638 7.140 0.498 RESID 182 (V): N 113.683 113.683 118.552 -4.869 RESID 182 (V): C 178.401 178.401 177.801 0.600 RESID 182 (V): CA 65.175 65.175 66.319 -1.144 RESID 182 (V): CB 31.975 31.975 31.386 0.589 RESID 182 (V): H 7.448 7.448 7.490 -0.042 RESID 183 (T): N 116.081 116.081 117.562 -1.481 RESID 183 (T): C 176.701 176.701 176.782 -0.081 RESID 183 (T): CA 66.999 66.999 66.453 0.546 RESID 183 (T): CB 67.885 67.885 68.551 -0.666 RESID 183 (T): H 7.527 7.527 7.430 0.097 RESID 184 (I): N 124.157 124.157 122.600 1.557 RESID 184 (I): C 177.072 177.072 177.646 -0.574 RESID 184 (I): CA 66.514 66.514 63.834 2.680 RESID 184 (I): CB 38.229 38.229 37.005 1.224 RESID 184 (I): H 8.406 8.406 8.151 0.255 RESID 185 (V): N 115.165 115.165 119.830 -4.665 RESID 185 (V): C 178.544 178.544 178.131 0.413 RESID 185 (V): CA 67.002 67.002 66.813 0.189 RESID 185 (V): CB 31.006 31.006 31.162 -0.156 RESID 185 (V): H 7.429 7.429 7.530 -0.101 RESID 186 (K): N 119.326 119.326 117.934 1.392 RESID 186 (K): C 179.109 179.109 178.838 0.271 RESID 186 (K): CA 59.496 59.496 59.073 0.423 RESID 186 (K): CB 32.866 32.866 31.801 1.065 RESID 186 (K): H 7.659 7.659 7.861 -0.202 RESID 187 (T): N 116.582 116.582 115.793 0.789 RESID 187 (T): C 177.056 177.056 177.003 0.053 RESID 187 (T): CA 66.358 66.358 65.465 0.893 RESID 187 (T): CB 69.105 69.105 69.072 0.033 RESID 187 (T): H 8.377 8.377 7.563 0.814 RESID 188 (L): N 121.469 121.469 122.031 -0.562 RESID 188 (L): C 178.177 178.177 178.765 -0.588 RESID 188 (L): CA 57.524 57.524 57.146 0.378 RESID 188 (L): CB 42.316 42.316 41.191 1.125 RESID 188 (L): H 8.262 8.262 8.463 -0.201 RESID 189 (G): N 104.655 104.655 105.790 -1.135 RESID 189 (G): C 174.400 174.400 175.043 -0.643 RESID 189 (G): CA 45.967 45.967 45.371 0.596 RESID 189 (G): H 7.898 7.898 7.882 0.016 RESID 190 (E): N 119.430 119.430 120.501 -1.071 RESID 190 (E): C 176.344 176.344 177.122 -0.778 RESID 190 (E): CA 56.871 56.871 55.609 1.262 RESID 190 (E): CB 30.653 30.653 30.376 0.277 RESID 190 (E): H 7.630 7.630 7.592 0.038 RESID 191 (R): N 121.191 121.191 117.993 3.198 RESID 191 (R): C 175.205 175.205 175.671 -0.466 RESID 191 (R): CA 56.061 56.061 57.737 -1.676 RESID 191 (R): CB 30.856 30.856 30.736 0.120 RESID 191 (R): H 8.126 8.126 8.704 -0.578 N HA C CA CB H RESID 3 (Q): -3.311 ----- 0.007 0.964 0.886 0.110 RESID 4 (L): 0.034 ----- 0.323 -0.103 2.735 -1.048 RESID 5 (D): 3.416 ----- -1.688 0.053 -0.478 0.293 RESID 6 (I): -2.384 ----- ----- 0.210 -1.228 -0.246 RESID 7 (V): -1.778 ----- ----- 0.611 -1.024 0.005 RESID 8 (I): -0.663 ----- ----- 1.603 -0.144 -0.474 RESID 9 (V): 1.168 ----- -1.170 0.432 -0.047 0.354 RESID 10 (L): -4.421 ----- -1.641 1.046 1.464 0.024 RESID 11 (D): 4.191 ----- -2.482 0.202 -0.690 -0.577 RESID 12 (G): 0.252 ----- 1.808 0.270 ----- 0.725 RESID 13 (S): -2.206 ----- -0.774 -0.268 -0.152 0.157 RESID 14 (N): -2.735 ----- 0.058 0.705 -1.094 -0.242 RESID 15 (S): -4.420 ----- 0.758 2.196 -1.889 0.818 RESID 16 (I): 5.464 ----- 1.096 -0.980 -5.057 0.139 RESID 17 (Y): 3.924 ----- ----- -0.854 4.790 -0.276 RESID 18 (P): ----- ----- -0.121 -0.404 0.509 ----- RESID 19 (W): 1.999 ----- 0.088 0.273 -0.221 0.076 RESID 20 (D): -6.386 ----- -0.003 -1.315 -0.016 -0.263 RESID 21 (S): -2.358 ----- -0.333 -0.068 0.083 -0.376 RESID 22 (V): 1.100 ----- 0.678 1.906 -0.466 -0.139 RESID 23 (T): -4.603 ----- 1.227 -0.150 -0.319 -0.543 RESID 24 (A): -0.935 ----- 0.022 0.504 0.198 0.005 RESID 25 (F): -2.214 ----- ----- 0.127 -0.342 -0.743 RESID 26 (L): -3.822 ----- ----- 0.251 1.851 -0.556 RESID 27 (N): -4.878 ----- ----- 0.473 2.416 -0.760 RESID 28 (D): -2.854 ----- ----- -1.034 -0.232 -0.283 RESID 29 (L): -3.489 ----- ----- 0.065 0.256 0.537 RESID 30 (L): -3.853 ----- -0.242 0.826 0.791 -0.489 RESID 31 (E): -2.509 ----- -0.381 0.652 -0.214 -0.247 RESID 32 (R): -2.923 ----- -1.051 -1.424 -0.361 -0.332 RESID 33 (M): -1.982 ----- -0.276 -1.122 1.906 0.147 RESID 34 (D): -0.827 ----- -1.291 -0.899 0.215 0.125 RESID 35 (I): -2.767 ----- 0.444 -0.105 2.377 -0.473 RESID 36 (G): -1.282 ----- ----- 0.969 ----- 0.762 RESID 37 (P): ----- ----- 1.725 0.310 -0.302 ----- RESID 38 (K): -2.264 ----- 1.754 -1.983 0.211 0.324 RESID 39 (Q): 2.869 ----- 1.275 0.760 -2.339 -0.204 RESID 40 (T): 10.179 ----- -0.880 0.647 3.049 -0.129 RESID 41 (Q): 0.530 ----- 0.032 -0.297 3.965 0.541 RESID 42 (V): -6.074 ----- -2.012 -0.155 2.690 -0.006 RESID 43 (G): -3.766 ----- -0.197 0.071 ----- -0.098 RESID 44 (I): -9.185 ----- -0.943 0.007 1.699 -0.500 RESID 45 (V): 0.787 ----- -1.043 -0.308 -0.128 -0.046 RESID 46 (Q): -1.212 ----- -0.470 0.363 -0.679 0.131 RESID 47 (Y): 0.231 ----- -1.173 0.049 2.496 0.263 RESID 48 (G): -2.693 ----- -0.816 2.142 ----- -0.367 RESID 49 (E): 6.926 ----- -1.016 0.194 1.074 0.752 RESID 50 (N): -2.147 ----- 1.223 -1.377 -1.172 -0.013 RESID 51 (V): -1.419 ----- -0.343 1.182 0.558 0.153 RESID 52 (T): -1.055 ----- 0.135 0.509 1.505 0.058 RESID 53 (H): 2.448 ----- 1.120 3.016 1.132 0.387 RESID 54 (E): 3.774 ----- 1.806 0.257 -2.280 -0.002 RESID 55 (F): -12.554 ----- 0.252 -0.431 -0.532 -0.216 RESID 56 (N): -3.099 ----- ----- -0.215 0.018 -0.263 RESID 57 (L): ----- ----- -2.445 0.489 1.760 ----- RESID 58 (N): -7.314 ----- 1.805 -2.518 0.974 -0.518 RESID 59 (K): 1.563 ----- 0.222 4.724 0.056 0.267 RESID 60 (Y): -1.945 ----- 1.248 -0.454 1.916 1.014 RESID 61 (S): -0.838 ----- -1.070 -0.805 -0.827 0.313 RESID 62 (S): -2.266 ----- -0.284 0.135 0.603 -0.281 RESID 63 (T): 2.897 ----- -0.811 1.519 -1.482 0.651 RESID 64 (E): -1.811 ----- 0.298 0.490 0.499 0.215 RESID 65 (E): -4.691 ----- ----- 0.177 1.952 -0.471 RESID 66 (V): -1.764 ----- -1.322 -0.313 -0.104 -0.639 RESID 67 (L): -1.920 ----- 1.415 -0.231 -0.200 0.041 RESID 68 (V): -1.175 ----- 2.498 0.712 0.442 -1.416 RESID 69 (A): -2.382 ----- 2.900 0.366 2.912 -0.646 RESID 70 (A): -0.760 ----- -0.145 -0.115 -0.607 1.273 RESID 71 (K): -1.331 ----- -0.470 0.452 0.606 -0.483 RESID 72 (K): -4.526 ----- -0.267 -2.007 0.104 -0.431 RESID 73 (I): -1.126 ----- 1.711 1.755 -0.142 -0.528 RESID 74 (V): 3.531 ----- -0.272 -0.006 0.118 0.267 RESID 75 (Q): -1.428 ----- ----- 0.383 -1.932 0.894 RESID 76 (R): 5.978 ----- 2.973 1.750 -1.176 1.099 RESID 77 (G): 1.971 ----- 1.521 0.018 ----- -0.531 RESID 78 (G): -2.120 ----- -0.003 1.899 ----- -0.328 RESID 79 (R): 5.025 ----- -0.529 2.122 -1.113 0.625 RESID 80 (Q): -4.356 ----- -0.413 0.193 2.365 -0.209 RESID 81 (T): -4.266 ----- 2.410 0.410 1.210 1.777 RESID 82 (M): 0.429 ----- -1.103 -0.879 -4.359 -0.572 RESID 83 (T): -1.490 ----- -0.588 -1.204 0.397 -1.909 RESID 84 (A): 2.619 ----- 0.492 1.079 -1.450 1.852 RESID 85 (L): -0.451 ----- 2.132 0.407 0.060 0.707 RESID 86 (G): 2.601 ----- -1.892 0.089 ----- 0.600 RESID 87 (I): -1.936 ----- -0.016 0.731 1.123 0.002 RESID 88 (D): -1.607 ----- 0.135 -0.175 2.224 -0.034 RESID 89 (T): -3.833 ----- 0.192 3.178 -2.066 0.383 RESID 90 (A): -0.797 ----- -0.291 0.639 0.492 -0.323 RESID 91 (R): 0.545 ----- 0.833 1.892 -0.289 0.366 RESID 92 (K): -2.409 ----- 1.306 1.373 1.599 0.648 RESID 93 (E): -5.447 ----- 0.295 -0.771 1.702 0.663 RESID 94 (A): -4.717 ----- -2.118 0.513 1.216 0.586 RESID 95 (F): -7.313 ----- 0.438 -0.951 0.429 -0.949 RESID 96 (T): -4.303 ----- ----- -0.185 -0.231 -0.753 RESID 98 (A): ----- ----- -0.054 1.014 0.253 ----- RESID 99 (R): -2.624 ----- -1.815 2.160 -0.126 -0.707 RESID 100 (G): -3.572 ----- 0.402 1.085 ----- -0.044 RESID 101 (A): -0.499 ----- 0.883 1.469 -1.339 -0.420 RESID 102 (R): 0.949 ----- -0.012 0.744 1.228 -0.102 RESID 103 (R): -0.868 ----- ----- 0.621 -0.466 -0.170 RESID 104 (G): -3.560 ----- ----- 1.137 ----- -0.434 RESID 105 (V): -0.187 ----- 0.863 1.474 -2.127 -0.254 RESID 106 (K): 2.970 ----- -1.706 0.948 1.319 -0.362 RESID 107 (K): -2.433 ----- 1.031 0.084 3.145 -0.157 RESID 108 (V): -3.557 ----- -0.375 -0.758 2.029 -0.350 RESID 109 (M): -1.916 ----- 0.395 -0.652 3.793 0.086 RESID 110 (V): -2.319 ----- ----- -0.362 0.680 -0.993 RESID 111 (I): 0.954 ----- -0.599 1.561 0.012 -0.052 RESID 112 (V): 0.262 ----- 0.203 0.946 -1.120 -0.374 RESID 113 (T): -6.767 ----- -2.735 -0.185 -4.123 -0.427 RESID 114 (D): -0.106 ----- 0.072 -0.508 1.318 -1.373 RESID 115 (G): -4.202 ----- -1.102 1.267 ----- -0.552 RESID 116 (E): -0.073 ----- 0.529 -0.985 -5.362 -0.985 RESID 117 (S): -3.533 ----- 2.232 -0.295 2.939 -0.775 RESID 118 (H): -6.312 ----- 1.870 0.138 2.568 0.765 RESID 119 (D): 3.591 ----- ----- -0.686 -2.296 -0.023 RESID 120 (N): ----- ----- ----- 2.931 -0.547 ----- RESID 121 (H): ----- ----- ----- -2.330 -0.524 ----- RESID 122 (R): -2.185 ----- ----- -3.800 1.778 -1.660 RESID 123 (L): -1.937 ----- ----- 0.148 0.922 -1.002 RESID 124 (K): -0.897 ----- ----- 1.487 0.253 0.513 RESID 125 (K): -0.924 ----- ----- -0.256 -0.566 0.361 RESID 126 (V): -2.723 ----- -0.543 -0.502 0.246 -1.026 RESID 127 (I): -0.148 ----- 0.468 -1.449 -2.080 0.453 RESID 128 (Q): 1.355 ----- 0.026 -0.845 -0.873 -0.059 RESID 129 (D): -1.541 ----- 1.079 0.614 -0.511 0.284 RESID 130 (C): -2.807 ----- 0.372 0.232 0.258 -0.606 RESID 131 (E): 2.846 ----- 2.768 -0.215 -0.034 0.591 RESID 132 (D): 1.233 ----- -0.409 0.366 -0.552 0.922 RESID 133 (E): -1.143 ----- -1.100 0.061 -0.176 -1.162 RESID 134 (N): -0.999 ----- 1.306 0.263 0.393 0.459 RESID 135 (I): -0.591 ----- -0.078 0.499 -0.388 -0.887 RESID 136 (Q): 6.189 ----- 0.062 1.177 0.645 -0.510 RESID 137 (R): -0.055 ----- -0.003 -0.379 0.084 1.367 RESID 138 (F): -5.383 ----- 0.549 -0.703 0.331 -0.270 RESID 139 (S): -0.334 ----- -2.430 -0.251 1.574 0.273 RESID 140 (I): -1.972 ----- 0.712 -1.194 -2.151 0.127 RESID 141 (A): -3.318 ----- 1.715 1.273 -0.468 0.292 RESID 142 (I): -1.232 ----- 0.648 -1.799 -1.742 0.063 RESID 143 (L): -2.646 ----- ----- 1.108 -1.449 -0.065 RESID 144 (G): 1.957 ----- ----- 1.632 ----- 0.386 RESID 145 (S): -0.188 ----- ----- -0.175 0.139 0.390 RESID 146 (Y): -5.567 ----- ----- -0.879 0.323 -0.680 RESID 147 (N): ----- ----- ----- 0.272 -2.385 ----- RESID 148 (R): -0.032 ----- ----- -0.435 -0.006 -0.337 RESID 149 (G): -1.993 ----- ----- 1.164 ----- 0.314 RESID 150 (N): -4.136 ----- -0.552 0.317 0.652 -0.268 RESID 151 (L): -3.731 ----- 0.991 1.440 0.992 -0.501 RESID 152 (S): 1.534 ----- -0.346 -1.373 1.644 -0.395 RESID 153 (T): -0.927 ----- -0.075 -2.779 0.549 -0.496 RESID 154 (E): 0.301 ----- -0.044 1.194 1.034 -0.312 RESID 155 (K): -1.454 ----- 0.737 1.125 -0.119 0.145 RESID 156 (F): 3.005 ----- 1.434 -3.185 -2.621 -0.561 RESID 157 (V): -2.061 ----- 0.232 0.696 0.298 -0.225 RESID 158 (E): -1.639 ----- 0.737 -0.160 0.566 -0.610 RESID 159 (E): 1.983 ----- 1.770 1.913 0.079 0.084 RESID 160 (I): 2.381 ----- 2.309 2.540 1.091 0.773 RESID 161 (K): 0.341 ----- 0.037 1.164 0.861 0.100 RESID 162 (S): -1.122 ----- -0.406 0.208 -0.114 0.091 RESID 163 (I): 0.903 ----- -0.058 -1.151 1.596 -0.385 RESID 164 (A): -0.249 ----- 1.567 0.992 0.213 -0.564 RESID 165 (S): 1.045 ----- -4.000 1.305 -1.942 -0.114 RESID 166 (E): -4.870 ----- ----- 0.050 1.407 -0.149 RESID 167 (P): ----- ----- ----- -2.139 2.581 ----- RESID 168 (T): ----- ----- 0.086 2.326 0.242 ----- RESID 169 (E): -2.811 ----- 0.148 0.107 -0.725 0.952 RESID 170 (K): 1.602 ----- -2.360 0.268 1.150 -0.133 RESID 171 (H): -4.298 ----- -1.053 2.010 0.412 -0.861 RESID 172 (F): 0.348 ----- -0.658 -1.724 -1.036 -0.837 RESID 173 (F): 0.490 ----- 1.274 -0.486 5.033 0.154 RESID 174 (N): 0.988 ----- -0.136 1.739 0.867 0.286 RESID 175 (V): 1.140 ----- -1.504 -0.980 0.745 0.454 RESID 176 (S): 0.341 ----- 0.794 -0.999 0.555 -0.058 RESID 177 (D): 1.016 ----- 2.261 0.736 -0.902 0.024 RESID 178 (E): 3.227 ----- 0.592 1.671 -0.098 0.420 RESID 179 (L): -4.638 ----- 0.646 -1.736 -0.004 1.271 RESID 180 (A): 1.728 ----- -0.706 1.447 1.742 -1.363 RESID 181 (L): -3.387 ----- -0.082 0.826 -0.182 0.498 RESID 182 (V): -4.869 ----- 0.600 -1.144 0.589 -0.042 RESID 183 (T): -1.481 ----- -0.081 0.546 -0.666 0.097 RESID 184 (I): 1.557 ----- -0.574 2.680 1.224 0.255 RESID 185 (V): -4.665 ----- 0.413 0.189 -0.156 -0.101 RESID 186 (K): 1.392 ----- 0.271 0.423 1.065 -0.202 RESID 187 (T): 0.789 ----- 0.053 0.893 0.033 0.814 RESID 188 (L): -0.562 ----- -0.588 0.378 1.125 -0.201 RESID 189 (G): -1.135 ----- -0.643 0.596 ----- 0.016 RESID 190 (E): -1.071 ----- -0.778 1.262 0.277 0.038 RESID 191 (R): 3.198 ----- -0.466 -1.676 0.120 -0.578 DATA CS_STAT_INFO N RMS: 3.241 ppm Count: 180 Average Difference: 1.126 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.186 ppm Count: 156 Average Difference: -0.087 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 189 Average Difference: -0.248 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.567 ppm Count: 176 Average Difference: -0.242 +/- 1.553 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 180 Average Difference: 0.068 +/- 0.595 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.468 115.468 121.137 -5.669 RESID 2 (T): C 174.211 174.211 173.761 0.450 RESID 2 (T): CA 61.939 61.939 62.395 -0.456 RESID 2 (T): CB 70.018 70.018 68.001 2.017 RESID 2 (T): H 8.002 8.002 8.861 -0.859 RESID 3 (Q): N 122.804 122.804 125.123 -2.319 RESID 3 (Q): C 174.443 174.443 174.584 -0.141 RESID 3 (Q): CA 56.560 56.560 54.919 1.641 RESID 3 (Q): CB 30.049 30.049 27.680 2.369 RESID 3 (Q): H 8.225 8.225 8.078 0.147 RESID 4 (L): N 120.941 120.941 120.602 0.339 RESID 4 (L): C 174.867 174.867 175.008 -0.141 RESID 4 (L): CA 54.500 54.500 54.023 0.477 RESID 4 (L): CB 47.427 47.427 44.955 2.472 RESID 4 (L): H 6.832 6.832 7.706 -0.874 RESID 5 (D): N 125.936 125.936 120.929 5.007 RESID 5 (D): C 173.417 173.417 175.561 -2.144 RESID 5 (D): CA 54.607 54.607 53.566 1.041 RESID 5 (D): CB 42.393 42.393 43.033 -0.640 RESID 5 (D): H 8.760 8.760 8.527 0.233 RESID 6 (I): N 122.489 122.489 123.538 -1.049 RESID 6 (I): CA 60.118 60.118 59.748 0.370 RESID 6 (I): CB 39.794 39.794 41.720 -1.926 RESID 6 (I): H 8.897 8.897 8.929 -0.032 RESID 7 (V): N 124.979 124.979 125.063 -0.084 RESID 7 (V): CA 60.066 60.066 59.663 0.403 RESID 7 (V): CB 34.162 34.162 35.498 -1.336 RESID 7 (V): H 9.009 9.009 8.550 0.459 RESID 8 (I): N 127.861 127.861 129.236 -1.375 RESID 8 (I): CA 59.841 59.841 58.285 1.556 RESID 8 (I): CB 38.016 38.016 37.549 0.467 RESID 8 (I): H 8.758 8.758 9.124 -0.366 RESID 9 (V): N 129.205 129.205 129.073 0.132 RESID 9 (V): C 173.949 173.949 174.795 -0.846 RESID 9 (V): CA 61.475 61.475 61.670 -0.195 RESID 9 (V): CB 32.396 32.396 31.878 0.518 RESID 9 (V): H 9.713 9.713 9.283 0.430 RESID 10 (L): N 123.753 123.753 128.396 -4.643 RESID 10 (L): C 174.175 174.175 175.566 -1.391 RESID 10 (L): CA 53.726 53.726 53.103 0.623 RESID 10 (L): CB 44.609 44.609 42.937 1.672 RESID 10 (L): H 9.261 9.261 9.120 0.141 RESID 11 (D): N 125.333 125.333 119.744 5.589 RESID 11 (D): C 174.405 174.405 177.018 -2.613 RESID 11 (D): CA 53.553 53.553 52.925 0.628 RESID 11 (D): CB 41.590 41.590 42.781 -1.191 RESID 11 (D): H 7.867 7.867 8.313 -0.446 RESID 12 (G): N 113.584 113.584 112.492 1.092 RESID 12 (G): C 176.010 176.010 175.341 0.669 RESID 12 (G): CA 44.714 44.714 44.913 -0.199 RESID 12 (G): H 8.825 8.825 8.732 0.093 RESID 13 (S): N 114.408 114.408 117.350 -2.942 RESID 13 (S): C 173.728 173.728 175.106 -1.378 RESID 13 (S): CA 58.607 58.607 61.049 -2.442 RESID 13 (S): CB 64.366 64.366 63.664 0.702 RESID 13 (S): H 8.668 8.668 8.457 0.211 RESID 14 (N): N 117.122 117.122 121.246 -4.124 RESID 14 (N): C 175.323 175.323 176.081 -0.758 RESID 14 (N): CA 55.132 55.132 54.013 1.119 RESID 14 (N): CB 37.735 37.735 39.009 -1.274 RESID 14 (N): H 8.800 8.800 8.642 0.158 RESID 15 (S): N 109.840 109.840 114.516 -4.676 RESID 15 (S): C 175.252 175.252 174.694 0.558 RESID 15 (S): CA 60.352 60.352 59.141 1.211 RESID 15 (S): CB 62.281 62.281 63.715 -1.434 RESID 15 (S): H 8.949 8.949 8.268 0.681 RESID 16 (I): N 125.955 125.955 120.849 5.106 RESID 16 (I): C 175.772 175.772 176.553 -0.781 RESID 16 (I): CA 59.419 59.419 60.995 -1.576 RESID 16 (I): CB 34.858 34.858 38.434 -3.576 RESID 16 (I): H 7.463 7.463 7.498 -0.035 RESID 17 (Y): N 125.148 125.148 126.369 -1.221 RESID 17 (Y): CA 55.534 55.534 56.198 -0.664 RESID 17 (Y): CB 42.633 42.633 37.801 4.832 RESID 17 (Y): H 8.097 8.097 8.411 -0.314 RESID 18 (P): C 177.356 177.356 177.348 0.008 RESID 18 (P): CA 62.705 62.705 62.526 0.179 RESID 18 (P): CB 32.970 32.970 32.622 0.348 RESID 19 (W): N 125.777 125.777 125.233 0.544 RESID 19 (W): C 177.067 177.067 177.467 -0.400 RESID 19 (W): CA 59.646 59.646 59.617 0.028 RESID 19 (W): CB 29.690 29.690 29.769 -0.079 RESID 19 (W): H 9.064 9.064 8.939 0.125 RESID 20 (D): N 112.639 112.639 120.553 -7.914 RESID 20 (D): C 178.681 178.681 178.662 0.019 RESID 20 (D): CA 56.214 56.214 57.817 -1.603 RESID 20 (D): CB 40.384 40.384 40.391 -0.007 RESID 20 (D): H 8.476 8.476 8.715 -0.239 RESID 21 (S): N 113.464 113.464 114.912 -1.448 RESID 21 (S): C 176.264 176.264 176.560 -0.296 RESID 21 (S): CA 61.853 61.853 61.941 -0.088 RESID 21 (S): CB 63.207 63.207 63.380 -0.173 RESID 21 (S): H 7.436 7.436 7.948 -0.512 RESID 22 (V): N 123.136 123.136 122.025 1.111 RESID 22 (V): C 177.581 177.581 176.738 0.843 RESID 22 (V): CA 66.778 66.778 64.987 1.790 RESID 22 (V): CB 30.884 30.884 31.437 -0.553 RESID 22 (V): H 7.130 7.130 7.365 -0.235 RESID 23 (T): N 110.025 110.025 113.736 -3.711 RESID 23 (T): C 177.587 177.587 176.389 1.198 RESID 23 (T): CA 66.080 66.080 65.659 0.421 RESID 23 (T): CB 68.089 68.089 68.551 -0.462 RESID 23 (T): H 7.637 7.637 8.042 -0.405 RESID 24 (A): N 123.457 123.457 124.388 -0.931 RESID 24 (A): C 178.927 178.927 179.173 -0.246 RESID 24 (A): CA 55.464 55.464 54.832 0.632 RESID 24 (A): CB 18.491 18.491 18.015 0.476 RESID 24 (A): H 7.768 7.768 7.976 -0.208 RESID 25 (F): N 118.072 118.072 120.195 -2.123 RESID 25 (F): CA 61.317 61.317 61.425 -0.108 RESID 25 (F): CB 38.938 38.938 39.394 -0.456 RESID 25 (F): H 7.064 7.064 7.726 -0.662 RESID 26 (L): N 115.251 115.251 119.498 -4.247 RESID 26 (L): CA 57.703 57.703 57.986 -0.284 RESID 26 (L): CB 42.305 42.305 40.522 1.783 RESID 26 (L): H 8.016 8.016 8.628 -0.612 RESID 27 (N): N 114.759 114.759 118.908 -4.149 RESID 27 (N): CA 57.523 57.523 56.687 0.836 RESID 27 (N): CB 40.709 40.709 38.487 2.222 RESID 27 (N): H 7.842 7.842 8.439 -0.597 RESID 28 (D): N 116.899 116.899 119.885 -2.986 RESID 28 (D): CA 56.609 56.609 57.308 -0.699 RESID 28 (D): CB 40.438 40.438 40.825 -0.387 RESID 28 (D): H 7.802 7.802 8.277 -0.475 RESID 29 (L): N 118.230 118.230 122.674 -4.444 RESID 29 (L): CA 57.824 57.824 57.929 -0.105 RESID 29 (L): CB 42.013 42.013 41.844 0.169 RESID 29 (L): H 7.970 7.970 8.067 -0.097 RESID 30 (L): N 114.781 114.781 116.081 -1.300 RESID 30 (L): C 178.917 178.917 178.540 0.377 RESID 30 (L): CA 57.693 57.693 55.703 1.990 RESID 30 (L): CB 41.544 41.544 40.253 1.291 RESID 30 (L): H 8.000 8.000 8.312 -0.312 RESID 31 (E): N 113.705 113.705 118.777 -5.072 RESID 31 (E): C 177.554 177.554 177.703 -0.149 RESID 31 (E): CA 58.445 58.445 58.105 0.340 RESID 31 (E): CB 29.424 29.424 29.827 -0.403 RESID 31 (E): H 7.880 7.880 7.702 0.178 RESID 32 (R): N 114.470 114.470 117.003 -2.533 RESID 32 (R): C 175.851 175.851 177.122 -1.271 RESID 32 (R): CA 55.549 55.549 56.764 -1.215 RESID 32 (R): CB 30.586 30.586 31.132 -0.546 RESID 32 (R): H 7.014 7.014 7.435 -0.421 RESID 33 (M): N 116.853 116.853 120.333 -3.480 RESID 33 (M): C 174.809 174.809 175.025 -0.216 RESID 33 (M): CA 54.694 54.694 54.373 0.321 RESID 33 (M): CB 35.436 35.436 32.052 3.384 RESID 33 (M): H 7.528 7.528 7.946 -0.418 RESID 34 (D): N 123.345 123.345 126.412 -3.067 RESID 34 (D): C 173.878 173.878 175.529 -1.651 RESID 34 (D): CA 53.172 53.172 54.164 -0.992 RESID 34 (D): CB 40.891 40.891 41.281 -0.390 RESID 34 (D): H 8.784 8.784 8.653 0.131 RESID 35 (I): N 123.293 123.293 125.791 -2.498 RESID 35 (I): C 176.589 176.589 176.263 0.326 RESID 35 (I): CA 58.830 58.830 59.382 -0.552 RESID 35 (I): CB 38.073 38.073 36.244 1.829 RESID 35 (I): H 7.188 7.188 7.922 -0.734 RESID 36 (G): N 112.822 112.822 114.606 -1.784 RESID 36 (G): CA 45.744 45.744 43.899 1.845 RESID 36 (G): H 8.748 8.748 7.908 0.840 RESID 37 (P): C 178.427 178.427 176.703 1.724 RESID 37 (P): CA 64.849 64.849 63.664 1.185 RESID 37 (P): CB 32.202 32.202 32.487 -0.285 RESID 38 (K): N 116.281 116.281 116.397 -0.116 RESID 38 (K): C 176.306 176.306 174.806 1.500 RESID 38 (K): CA 54.664 54.664 55.676 -1.012 RESID 38 (K): CB 32.645 32.645 32.170 0.475 RESID 38 (K): H 8.262 8.262 8.211 0.051 RESID 39 (Q): N 121.587 121.587 116.526 5.061 RESID 39 (Q): C 176.105 176.105 175.287 0.818 RESID 39 (Q): CA 55.448 55.448 54.882 0.566 RESID 39 (Q): CB 29.540 29.540 31.578 -2.038 RESID 39 (Q): H 7.680 7.680 7.700 -0.020 RESID 40 (T): N 124.944 124.944 110.568 14.376 RESID 40 (T): C 172.592 172.592 173.667 -1.075 RESID 40 (T): CA 63.650 63.650 63.063 0.587 RESID 40 (T): CB 69.597 69.597 67.978 1.619 RESID 40 (T): H 8.525 8.525 8.658 -0.133 RESID 41 (Q): N 122.782 122.782 118.702 4.080 RESID 41 (Q): C 174.312 174.312 174.122 0.190 RESID 41 (Q): CA 55.149 55.149 56.867 -1.718 RESID 41 (Q): CB 33.926 33.926 27.624 6.302 RESID 41 (Q): H 8.821 8.821 8.095 0.726 RESID 42 (V): N 118.560 118.560 125.419 -6.859 RESID 42 (V): C 173.505 173.505 176.471 -2.966 RESID 42 (V): CA 60.005 60.005 60.867 -0.862 RESID 42 (V): CB 36.835 36.835 33.535 3.300 RESID 42 (V): H 8.135 8.135 8.249 -0.114 RESID 43 (G): N 110.800 110.800 115.430 -4.630 RESID 43 (G): C 172.196 172.196 172.544 -0.348 RESID 43 (G): CA 43.290 43.290 43.379 -0.089 RESID 43 (G): H 8.606 8.606 8.891 -0.285 RESID 44 (I): N 115.225 115.225 122.631 -7.406 RESID 44 (I): C 174.136 174.136 175.110 -0.974 RESID 44 (I): CA 60.846 60.846 60.852 -0.006 RESID 44 (I): CB 41.252 41.252 40.557 0.695 RESID 44 (I): H 7.361 7.361 8.447 -1.086 RESID 45 (V): N 126.880 126.880 124.880 2.000 RESID 45 (V): C 173.113 173.113 174.002 -0.889 RESID 45 (V): CA 59.832 59.832 60.411 -0.579 RESID 45 (V): CB 35.735 35.735 36.256 -0.521 RESID 45 (V): H 9.245 9.245 9.219 0.026 RESID 46 (Q): N 124.650 124.650 125.093 -0.443 RESID 46 (Q): C 173.879 173.879 174.245 -0.366 RESID 46 (Q): CA 53.759 53.759 53.616 0.143 RESID 46 (Q): CB 32.485 32.485 32.926 -0.441 RESID 46 (Q): H 9.333 9.333 9.167 0.166 RESID 47 (Y): N 123.588 123.588 124.274 -0.686 RESID 47 (Y): C 172.762 172.762 174.116 -1.354 RESID 47 (Y): CA 55.419 55.419 56.041 -0.622 RESID 47 (Y): CB 44.504 44.504 41.320 3.184 RESID 47 (Y): H 9.300 9.300 8.970 0.330 RESID 48 (G): N 107.867 107.867 107.023 0.844 RESID 48 (G): C 172.936 172.936 173.922 -0.986 RESID 48 (G): CA 48.040 48.040 45.737 2.303 RESID 48 (G): H 7.894 7.894 8.280 -0.386 RESID 49 (E): N 127.160 127.160 120.468 6.692 RESID 49 (E): C 174.960 174.960 176.245 -1.285 RESID 49 (E): CA 58.254 58.254 58.557 -0.303 RESID 49 (E): CB 30.943 30.943 29.827 1.116 RESID 49 (E): H 9.355 9.355 8.702 0.653 RESID 50 (N): N 112.730 112.730 114.289 -1.559 RESID 50 (N): C 174.229 174.229 173.604 0.625 RESID 50 (N): CA 50.806 50.806 52.311 -1.505 RESID 50 (N): CB 41.127 41.127 41.808 -0.681 RESID 50 (N): H 7.494 7.494 7.774 -0.280 RESID 51 (V): N 118.965 118.965 119.958 -0.993 RESID 51 (V): C 174.904 174.904 175.660 -0.756 RESID 51 (V): CA 62.730 62.730 61.368 1.361 RESID 51 (V): CB 34.034 34.034 33.816 0.218 RESID 51 (V): H 8.647 8.647 8.465 0.182 RESID 52 (T): N 122.865 122.865 119.987 2.878 RESID 52 (T): C 173.383 173.383 172.465 0.918 RESID 52 (T): CA 61.809 61.809 61.097 0.712 RESID 52 (T): CB 71.943 71.943 71.254 0.689 RESID 52 (T): H 9.183 9.183 9.309 -0.126 RESID 53 (H): N 126.441 126.441 119.850 6.591 RESID 53 (H): C 175.728 175.728 174.348 1.380 RESID 53 (H): CA 57.162 57.162 55.155 2.007 RESID 53 (H): CB 31.084 31.084 29.407 1.677 RESID 53 (H): H 8.995 8.995 8.301 0.694 RESID 54 (E): N 126.720 126.720 119.931 6.789 RESID 54 (E): C 178.106 178.106 176.527 1.579 RESID 54 (E): CA 57.886 57.886 57.984 -0.098 RESID 54 (E): CB 28.570 28.570 29.884 -1.314 RESID 54 (E): H 8.901 8.901 8.583 0.318 RESID 55 (F): N 106.460 106.460 118.968 -12.508 RESID 55 (F): C 174.320 174.320 174.792 -0.472 RESID 55 (F): CA 57.044 57.044 57.501 -0.457 RESID 55 (F): CB 40.763 40.763 40.103 0.660 RESID 55 (F): H 7.351 7.351 8.220 -0.869 RESID 56 (N): N 119.296 119.296 120.493 -1.197 RESID 56 (N): CA 52.079 52.079 52.439 -0.360 RESID 56 (N): CB 39.705 39.705 40.026 -0.321 RESID 56 (N): H 8.378 8.378 8.837 -0.459 RESID 57 (L): C 175.843 175.843 178.453 -2.610 RESID 57 (L): CA 58.498 58.498 57.172 1.326 RESID 57 (L): CB 43.994 43.994 41.519 2.475 RESID 58 (N): N 108.256 108.256 116.622 -8.366 RESID 58 (N): C 177.051 177.051 176.181 0.870 RESID 58 (N): CA 50.879 50.879 54.837 -3.958 RESID 58 (N): CB 38.911 38.911 38.826 0.085 RESID 58 (N): H 7.345 7.345 7.934 -0.589 RESID 59 (K): N 121.550 121.550 118.909 2.641 RESID 59 (K): C 176.380 176.380 176.712 -0.332 RESID 59 (K): CA 59.241 59.241 55.371 3.870 RESID 59 (K): CB 32.863 32.863 32.854 0.009 RESID 59 (K): H 7.793 7.793 7.655 0.138 RESID 60 (Y): N 115.388 115.388 117.533 -2.145 RESID 60 (Y): C 176.551 176.551 175.638 0.913 RESID 60 (Y): CA 56.785 56.785 56.977 -0.192 RESID 60 (Y): CB 40.587 40.587 38.316 2.271 RESID 60 (Y): H 8.838 8.838 7.960 0.878 RESID 61 (S): N 113.454 113.454 114.951 -1.497 RESID 61 (S): C 172.093 172.093 172.961 -0.868 RESID 61 (S): CA 57.686 57.686 58.452 -0.766 RESID 61 (S): CB 64.641 64.641 64.762 -0.121 RESID 61 (S): H 8.869 8.869 8.490 0.379 RESID 62 (S): N 110.923 110.923 112.839 -1.916 RESID 62 (S): C 174.355 174.355 174.475 -0.120 RESID 62 (S): CA 56.928 56.928 56.872 0.056 RESID 62 (S): CB 67.154 67.154 66.075 1.079 RESID 62 (S): H 7.236 7.236 7.521 -0.285 RESID 63 (T): N 120.405 120.405 117.376 3.029 RESID 63 (T): C 175.543 175.543 176.340 -0.797 RESID 63 (T): CA 69.245 69.245 67.213 2.032 RESID 63 (T): CB 67.203 67.203 68.825 -1.622 RESID 63 (T): H 9.263 9.263 8.793 0.470 RESID 64 (E): N 119.002 119.002 120.654 -1.652 RESID 64 (E): C 178.754 178.754 178.725 0.029 RESID 64 (E): CA 60.437 60.437 59.574 0.863 RESID 64 (E): CB 29.466 29.466 28.940 0.526 RESID 64 (E): H 8.873 8.873 8.636 0.237 RESID 65 (E): N 114.467 114.467 119.273 -4.806 RESID 65 (E): CA 59.051 59.051 58.922 0.128 RESID 65 (E): CB 31.338 31.338 29.483 1.855 RESID 65 (E): H 7.299 7.299 8.018 -0.719 RESID 66 (V): N 118.486 118.486 119.966 -1.480 RESID 66 (V): C 176.723 176.723 177.952 -1.229 RESID 66 (V): CA 66.018 66.018 66.215 -0.197 RESID 66 (V): CB 31.535 31.535 31.697 -0.162 RESID 66 (V): H 7.361 7.361 7.447 -0.086 RESID 67 (L): N 119.314 119.314 120.996 -1.682 RESID 67 (L): C 180.087 180.087 178.175 1.912 RESID 67 (L): CA 58.000 58.000 58.001 -0.001 RESID 67 (L): CB 41.941 41.941 42.212 -0.271 RESID 67 (L): H 8.154 8.154 7.691 0.463 RESID 68 (V): N 117.110 117.110 116.806 0.304 RESID 68 (V): C 179.736 179.736 178.280 1.456 RESID 68 (V): CA 66.193 66.193 65.716 0.477 RESID 68 (V): CB 32.196 32.196 31.934 0.262 RESID 68 (V): H 7.110 7.110 7.934 -0.824 RESID 69 (A): N 119.661 119.661 122.796 -3.135 RESID 69 (A): C 181.653 181.653 178.572 3.081 RESID 69 (A): CA 55.080 55.080 54.737 0.343 RESID 69 (A): CB 20.080 20.080 17.265 2.815 RESID 69 (A): H 6.970 6.970 8.059 -1.089 RESID 70 (A): N 120.071 120.071 117.487 2.584 RESID 70 (A): C 178.758 178.758 177.968 0.790 RESID 70 (A): CA 55.103 55.103 54.223 0.880 RESID 70 (A): CB 18.097 18.097 18.486 -0.389 RESID 70 (A): H 8.881 8.881 7.590 1.291 RESID 71 (K): N 112.889 112.889 112.913 -0.024 RESID 71 (K): C 177.551 177.551 177.145 0.406 RESID 71 (K): CA 58.190 58.190 56.530 1.660 RESID 71 (K): CB 32.837 32.837 33.225 -0.388 RESID 71 (K): H 7.124 7.124 7.518 -0.394 RESID 72 (K): N 114.633 114.633 119.913 -5.280 RESID 72 (K): C 176.789 176.789 176.961 -0.172 RESID 72 (K): CA 55.865 55.865 57.550 -1.685 RESID 72 (K): CB 33.407 33.407 33.490 -0.083 RESID 72 (K): H 7.150 7.150 7.547 -0.397 RESID 73 (I): N 120.045 120.045 121.950 -1.905 RESID 73 (I): C 176.494 176.494 175.450 1.044 RESID 73 (I): CA 63.029 63.029 62.456 0.573 RESID 73 (I): CB 37.347 37.347 37.650 -0.303 RESID 73 (I): H 7.164 7.164 7.747 -0.583 RESID 74 (V): N 126.199 126.199 123.509 2.690 RESID 74 (V): C 174.021 174.021 174.154 -0.133 RESID 74 (V): CA 59.647 59.647 60.343 -0.696 RESID 74 (V): CB 33.973 33.973 34.776 -0.803 RESID 74 (V): H 8.174 8.174 8.163 0.011 RESID 75 (Q): N 123.009 123.009 120.153 2.856 RESID 75 (Q): CA 55.478 55.478 54.690 0.788 RESID 75 (Q): CB 27.131 27.131 31.297 -4.166 RESID 75 (Q): H 7.569 7.569 7.635 -0.066 RESID 76 (R): N 129.740 129.740 119.877 9.863 RESID 76 (R): C 178.628 178.628 176.299 2.329 RESID 76 (R): CA 57.917 57.917 55.915 2.002 RESID 76 (R): CB 29.779 29.779 30.925 -1.146 RESID 76 (R): H 9.670 9.670 8.504 1.166 RESID 77 (G): N 106.443 106.443 107.803 -1.360 RESID 77 (G): C 174.221 174.221 173.860 0.361 RESID 77 (G): CA 44.916 44.916 44.251 0.665 RESID 77 (G): H 7.360 7.360 7.916 -0.556 RESID 78 (G): N 103.622 103.622 110.553 -6.931 RESID 78 (G): C 172.710 172.710 173.462 -0.752 RESID 78 (G): CA 46.986 46.986 44.359 2.627 RESID 78 (G): H 7.851 7.851 8.491 -0.640 RESID 79 (R): N 124.452 124.452 121.716 2.736 RESID 79 (R): C 174.484 174.484 176.218 -1.734 RESID 79 (R): CA 57.437 57.437 56.467 0.970 RESID 79 (R): CB 30.338 30.338 31.188 -0.850 RESID 79 (R): H 9.952 9.952 9.125 0.827 RESID 80 (Q): N 113.887 113.887 116.322 -2.435 RESID 80 (Q): C 173.824 173.824 173.585 0.239 RESID 80 (Q): CA 55.041 55.041 54.904 0.137 RESID 80 (Q): CB 35.655 35.655 33.945 1.710 RESID 80 (Q): H 7.411 7.411 7.701 -0.290 RESID 81 (T): N 117.791 117.791 117.385 0.406 RESID 81 (T): C 175.393 175.393 172.809 2.584 RESID 81 (T): CA 62.222 62.222 61.967 0.255 RESID 81 (T): CB 71.140 71.140 70.304 0.836 RESID 81 (T): H 11.198 11.198 8.649 2.549 RESID 82 (M): N 128.338 128.338 125.677 2.661 RESID 82 (M): C 175.011 175.011 175.745 -0.734 RESID 82 (M): CA 52.078 52.078 54.415 -2.337 RESID 82 (M): CB 29.146 29.146 34.984 -5.838 RESID 82 (M): H 8.679 8.679 8.728 -0.049 RESID 83 (T): N 120.032 120.032 118.385 1.647 RESID 83 (T): C 175.014 175.014 175.742 -0.728 RESID 83 (T): CA 65.627 65.627 65.891 -0.264 RESID 83 (T): CB 69.254 69.254 68.939 0.315 RESID 83 (T): H 6.986 6.986 8.825 -1.839 RESID 84 (A): N 126.207 126.207 123.726 2.481 RESID 84 (A): C 179.500 179.500 179.117 0.383 RESID 84 (A): CA 56.069 56.069 54.621 1.448 RESID 84 (A): CB 16.730 16.730 18.160 -1.430 RESID 84 (A): H 10.069 10.069 8.135 1.934 RESID 85 (L): N 119.501 119.501 120.068 -0.567 RESID 85 (L): C 181.098 181.098 178.699 2.399 RESID 85 (L): CA 57.906 57.906 57.331 0.575 RESID 85 (L): CB 41.768 41.768 41.504 0.265 RESID 85 (L): H 8.166 8.166 7.414 0.752 RESID 86 (G): N 110.546 110.546 107.687 2.859 RESID 86 (G): C 174.135 174.135 176.129 -1.994 RESID 86 (G): CA 47.323 47.323 47.176 0.147 RESID 86 (G): H 8.720 8.720 7.519 1.201 RESID 87 (I): N 120.213 120.213 122.248 -2.035 RESID 87 (I): C 177.503 177.503 177.243 0.260 RESID 87 (I): CA 66.253 66.253 65.441 0.812 RESID 87 (I): CB 38.911 38.911 37.806 1.105 RESID 87 (I): H 8.141 8.141 7.964 0.177 RESID 88 (D): N 118.326 118.326 119.870 -1.544 RESID 88 (D): C 178.751 178.751 178.595 0.156 RESID 88 (D): CA 57.569 57.569 57.694 -0.125 RESID 88 (D): CB 43.248 43.248 40.857 2.391 RESID 88 (D): H 8.512 8.512 8.443 0.069 RESID 89 (T): N 112.028 112.028 116.225 -4.197 RESID 89 (T): C 176.400 176.400 176.216 0.184 RESID 89 (T): CA 68.345 68.345 65.795 2.550 RESID 89 (T): CB 67.082 67.082 68.997 -1.915 RESID 89 (T): H 8.470 8.470 8.087 0.383 RESID 90 (A): N 124.209 124.209 124.960 -0.751 RESID 90 (A): C 178.756 178.756 178.958 -0.202 RESID 90 (A): CA 56.016 56.016 55.312 0.704 RESID 90 (A): CB 19.009 19.009 18.491 0.518 RESID 90 (A): H 8.159 8.159 8.045 0.114 RESID 91 (R): N 116.481 116.481 116.220 0.261 RESID 91 (R): C 177.990 177.990 177.959 0.031 RESID 91 (R): CA 60.729 60.729 58.796 1.933 RESID 91 (R): CB 29.918 29.918 29.936 -0.018 RESID 91 (R): H 8.479 8.479 8.049 0.430 RESID 92 (K): N 113.675 113.675 116.698 -3.023 RESID 92 (K): C 178.208 178.208 177.243 0.965 RESID 92 (K): CA 58.980 58.980 57.970 1.010 RESID 92 (K): CB 34.233 34.233 33.112 1.121 RESID 92 (K): H 8.073 8.073 7.441 0.632 RESID 93 (E): N 112.950 112.950 117.680 -4.730 RESID 93 (E): C 178.160 178.160 177.501 0.659 RESID 93 (E): CA 57.300 57.300 57.749 -0.449 RESID 93 (E): CB 33.059 33.059 31.366 1.692 RESID 93 (E): H 8.678 8.678 8.126 0.552 RESID 94 (A): N 119.150 119.150 123.999 -4.849 RESID 94 (A): C 177.262 177.262 179.186 -1.924 RESID 94 (A): CA 55.111 55.111 54.504 0.607 RESID 94 (A): CB 20.213 20.213 18.814 1.399 RESID 94 (A): H 8.529 8.529 7.611 0.918 RESID 95 (F): N 111.282 111.282 118.725 -7.443 RESID 95 (F): C 175.308 175.308 174.638 0.670 RESID 95 (F): CA 56.984 56.984 57.971 -0.987 RESID 95 (F): CB 37.965 37.965 38.114 -0.149 RESID 95 (F): H 6.981 6.981 8.175 -1.194 RESID 96 (T): N 106.274 106.274 110.980 -4.706 RESID 96 (T): CA 59.540 59.540 59.798 -0.258 RESID 96 (T): CB 71.910 71.910 72.398 -0.488 RESID 96 (T): H 6.842 6.842 7.483 -0.641 RESID 98 (A): C 179.284 179.284 179.049 0.235 RESID 98 (A): CA 55.021 55.021 54.103 0.917 RESID 98 (A): CB 18.656 18.656 18.479 0.177 RESID 99 (R): N 114.439 114.439 117.616 -3.177 RESID 99 (R): C 174.052 174.052 175.690 -1.638 RESID 99 (R): CA 56.715 56.715 54.226 2.489 RESID 99 (R): CB 30.274 30.274 30.247 0.027 RESID 99 (R): H 7.061 7.061 7.601 -0.540 RESID 100 (G): N 101.608 101.608 105.551 -3.943 RESID 100 (G): C 174.164 174.164 173.647 0.517 RESID 100 (G): CA 45.710 45.710 44.958 0.752 RESID 100 (G): H 7.496 7.496 7.517 -0.021 RESID 101 (A): N 123.007 123.007 122.674 0.333 RESID 101 (A): C 177.955 177.955 177.009 0.946 RESID 101 (A): CA 53.120 53.120 51.547 1.573 RESID 101 (A): CB 18.525 18.525 19.935 -1.410 RESID 101 (A): H 7.691 7.691 7.868 -0.177 RESID 102 (R): N 124.837 124.837 123.402 1.435 RESID 102 (R): C 176.459 176.459 176.202 0.257 RESID 102 (R): CA 55.186 55.186 54.740 0.446 RESID 102 (R): CB 32.273 32.273 30.916 1.357 RESID 102 (R): H 9.456 9.456 9.168 0.288 RESID 103 (R): N 123.729 123.729 123.400 0.329 RESID 103 (R): CA 57.793 57.793 56.235 1.558 RESID 103 (R): CB 30.039 30.039 30.708 -0.669 RESID 103 (R): H 8.520 8.520 8.505 0.015 RESID 104 (G): N 108.061 108.061 110.567 -2.506 RESID 104 (G): CA 45.909 45.909 45.118 0.791 RESID 104 (G): H 8.345 8.345 8.810 -0.465 RESID 105 (V): N 118.807 118.807 119.229 -0.422 RESID 105 (V): C 176.102 176.102 175.058 1.044 RESID 105 (V): CA 61.805 61.805 60.714 1.091 RESID 105 (V): CB 31.820 31.820 33.252 -1.432 RESID 105 (V): H 7.298 7.298 7.663 -0.365 RESID 106 (K): N 127.841 127.841 122.306 5.535 RESID 106 (K): C 174.143 174.143 175.775 -1.632 RESID 106 (K): CA 57.647 57.647 55.764 1.883 RESID 106 (K): CB 33.387 33.387 32.085 1.302 RESID 106 (K): H 8.288 8.288 8.650 -0.362 RESID 107 (K): N 122.939 122.939 122.946 -0.007 RESID 107 (K): C 176.540 176.540 174.719 1.821 RESID 107 (K): CA 55.587 55.587 54.956 0.631 RESID 107 (K): CB 35.607 35.607 34.571 1.036 RESID 107 (K): H 8.401 8.401 8.625 -0.224 RESID 108 (V): N 122.376 122.376 125.358 -2.982 RESID 108 (V): C 174.507 174.507 174.621 -0.114 RESID 108 (V): CA 60.011 60.011 60.580 -0.569 RESID 108 (V): CB 36.923 36.923 35.505 1.418 RESID 108 (V): H 8.940 8.940 8.954 -0.014 RESID 109 (M): N 124.377 124.377 125.771 -1.394 RESID 109 (M): C 175.232 175.232 174.930 0.302 RESID 109 (M): CA 54.123 54.123 54.670 -0.547 RESID 109 (M): CB 39.360 39.360 35.089 4.271 RESID 109 (M): H 9.599 9.599 9.291 0.308 RESID 110 (V): N 123.296 123.296 125.289 -1.993 RESID 110 (V): CA 61.198 61.198 61.859 -0.661 RESID 110 (V): CB 34.175 34.175 33.098 1.077 RESID 110 (V): H 8.484 8.484 9.310 -0.826 RESID 111 (I): N 128.689 128.689 127.915 0.774 RESID 111 (I): C 173.965 173.965 174.997 -1.032 RESID 111 (I): CA 61.337 61.337 59.692 1.645 RESID 111 (I): CB 41.289 41.289 41.690 -0.401 RESID 111 (I): H 9.330 9.330 9.429 -0.099 RESID 112 (V): N 127.498 127.498 127.549 -0.051 RESID 112 (V): C 174.932 174.932 175.677 -0.745 RESID 112 (V): CA 60.642 60.642 61.956 -1.314 RESID 112 (V): CB 33.190 33.190 33.188 0.002 RESID 112 (V): H 8.376 8.376 8.444 -0.068 RESID 113 (T): N 116.756 116.756 125.418 -8.662 RESID 113 (T): C 170.881 170.881 173.616 -2.735 RESID 113 (T): CA 60.693 60.693 62.806 -2.113 RESID 113 (T): CB 67.772 67.772 69.070 -1.298 RESID 113 (T): H 8.521 8.521 8.973 -0.452 RESID 114 (D): N 122.719 122.719 126.914 -4.195 RESID 114 (D): C 177.015 177.015 176.568 0.447 RESID 114 (D): CA 54.041 54.041 55.396 -1.355 RESID 114 (D): CB 42.671 42.671 41.499 1.172 RESID 114 (D): H 7.341 7.341 8.297 -0.956 RESID 115 (G): N 103.370 103.370 105.523 -2.153 RESID 115 (G): C 171.751 171.751 172.575 -0.824 RESID 115 (G): CA 46.670 46.670 44.836 1.835 RESID 115 (G): H 7.312 7.312 8.224 -0.912 RESID 116 (E): N 120.631 120.631 119.351 1.280 RESID 116 (E): C 175.037 175.037 174.842 0.195 RESID 116 (E): CA 54.252 54.252 55.489 -1.237 RESID 116 (E): CB 27.313 27.313 33.193 -5.880 RESID 116 (E): H 7.332 7.332 8.181 -0.849 RESID 117 (S): N 116.730 116.730 120.442 -3.712 RESID 117 (S): C 176.356 176.356 174.069 2.287 RESID 117 (S): CA 57.832 57.832 57.728 0.104 RESID 117 (S): CB 66.407 66.407 63.041 3.366 RESID 117 (S): H 7.964 7.964 8.641 -0.677 RESID 118 (H): N 115.543 115.543 121.023 -5.480 RESID 118 (H): C 176.602 176.602 175.328 1.274 RESID 118 (H): CA 59.291 59.291 59.063 0.228 RESID 118 (H): CB 32.819 32.819 30.233 2.586 RESID 118 (H): H 9.274 9.274 9.511 -0.237 RESID 119 (D): N 120.197 120.197 115.477 4.720 RESID 119 (D): CA 52.565 52.565 53.134 -0.569 RESID 119 (D): CB 40.309 40.309 44.142 -3.833 RESID 119 (D): H 8.160 8.160 8.049 0.111 RESID 120 (N): CA 56.154 56.154 52.916 3.238 RESID 120 (N): CB 38.139 38.139 39.156 -1.017 RESID 121 (H): CA 58.471 58.471 60.758 -2.287 RESID 121 (H): CB 29.510 29.510 30.223 -0.713 RESID 122 (R): N 117.636 117.636 120.301 -2.665 RESID 122 (R): CA 55.611 55.611 59.557 -3.946 RESID 122 (R): CB 31.786 31.786 30.034 1.752 RESID 122 (R): H 7.299 7.299 8.834 -1.535 RESID 123 (L): N 119.507 119.507 121.037 -1.530 RESID 123 (L): CA 58.471 58.471 58.071 0.401 RESID 123 (L): CB 42.176 42.176 41.316 0.860 RESID 123 (L): H 7.065 7.065 8.232 -1.167 RESID 124 (K): N 116.723 116.723 117.280 -0.557 RESID 124 (K): CA 60.473 60.473 59.118 1.355 RESID 124 (K): CB 31.875 31.875 31.674 0.202 RESID 124 (K): H 8.426 8.426 7.787 0.639 RESID 125 (K): N 119.329 119.329 120.089 -0.760 RESID 125 (K): CA 58.352 58.352 58.351 0.001 RESID 125 (K): CB 31.484 31.484 32.081 -0.597 RESID 125 (K): H 7.746 7.746 7.395 0.351 RESID 126 (V): N 117.688 117.688 120.934 -3.246 RESID 126 (V): C 178.187 178.187 178.359 -0.172 RESID 126 (V): CA 66.142 66.142 66.798 -0.656 RESID 126 (V): CB 31.976 31.976 31.734 0.242 RESID 126 (V): H 7.450 7.450 8.244 -0.794 RESID 127 (I): N 120.125 120.125 119.307 0.818 RESID 127 (I): C 178.008 178.008 177.866 0.142 RESID 127 (I): CA 63.283 63.283 64.184 -0.901 RESID 127 (I): CB 35.369 35.369 37.100 -1.731 RESID 127 (I): H 8.653 8.653 8.486 0.167 RESID 128 (Q): N 121.110 121.110 120.135 0.975 RESID 128 (Q): C 178.258 178.258 178.165 0.093 RESID 128 (Q): CA 58.797 58.797 59.571 -0.774 RESID 128 (Q): CB 27.505 27.505 28.311 -0.806 RESID 128 (Q): H 8.009 8.009 7.892 0.117 RESID 129 (D): N 119.024 119.024 120.632 -1.608 RESID 129 (D): C 179.705 179.705 178.615 1.090 RESID 129 (D): CA 58.062 58.062 57.167 0.895 RESID 129 (D): CB 39.777 39.777 40.321 -0.544 RESID 129 (D): H 8.428 8.428 8.188 0.240 RESID 130 (C): N 115.536 115.536 118.804 -3.268 RESID 130 (C): C 176.824 176.824 176.601 0.223 RESID 130 (C): CA 64.211 64.211 63.519 0.692 RESID 130 (C): CB 27.770 27.770 27.030 0.740 RESID 130 (C): H 7.608 7.608 8.540 -0.932 RESID 131 (E): N 123.098 123.098 120.647 2.451 RESID 131 (E): C 180.904 180.904 177.972 2.932 RESID 131 (E): CA 59.010 59.010 59.078 -0.069 RESID 131 (E): CB 29.418 29.418 29.378 0.040 RESID 131 (E): H 8.538 8.538 8.278 0.260 RESID 132 (D): N 121.058 121.058 119.445 1.613 RESID 132 (D): C 177.666 177.666 178.091 -0.425 RESID 132 (D): CA 57.002 57.002 56.565 0.437 RESID 132 (D): CB 40.439 40.439 40.957 -0.518 RESID 132 (D): H 8.844 8.844 7.751 1.093 RESID 133 (E): N 116.312 116.312 117.334 -1.022 RESID 133 (E): C 174.841 174.841 176.567 -1.726 RESID 133 (E): CA 56.298 56.298 57.513 -1.214 RESID 133 (E): CB 30.266 30.266 30.769 -0.503 RESID 133 (E): H 6.997 6.997 8.316 -1.319 RESID 134 (N): N 113.879 113.879 113.993 -0.114 RESID 134 (N): C 174.994 174.994 174.072 0.922 RESID 134 (N): CA 54.449 54.449 53.917 0.532 RESID 134 (N): CB 37.147 37.147 36.717 0.430 RESID 134 (N): H 8.069 8.069 8.199 -0.130 RESID 135 (I): N 118.502 118.502 119.800 -1.298 RESID 135 (I): C 175.226 175.226 175.649 -0.423 RESID 135 (I): CA 61.286 61.286 61.600 -0.314 RESID 135 (I): CB 39.056 39.056 38.805 0.251 RESID 135 (I): H 7.583 7.583 8.243 -0.660 RESID 136 (Q): N 131.359 131.359 125.022 6.337 RESID 136 (Q): C 174.743 174.743 174.942 -0.199 RESID 136 (Q): CA 56.088 56.088 54.549 1.539 RESID 136 (Q): CB 29.385 29.385 28.831 0.554 RESID 136 (Q): H 7.950 7.950 8.295 -0.345 RESID 137 (R): N 124.191 124.191 123.743 0.448 RESID 137 (R): C 175.598 175.598 175.859 -0.261 RESID 137 (R): CA 54.853 54.853 55.117 -0.264 RESID 137 (R): CB 31.120 31.120 31.772 -0.652 RESID 137 (R): H 9.182 9.182 8.153 1.029 RESID 138 (F): N 121.323 121.323 125.364 -4.041 RESID 138 (F): C 175.241 175.241 174.957 0.284 RESID 138 (F): CA 56.641 56.641 57.203 -0.562 RESID 138 (F): CB 42.394 42.394 42.177 0.217 RESID 138 (F): H 9.214 9.214 9.148 0.066 RESID 139 (S): N 118.044 118.044 121.390 -3.346 RESID 139 (S): C 171.137 171.137 173.610 -2.473 RESID 139 (S): CA 55.777 55.777 58.383 -2.606 RESID 139 (S): CB 66.783 66.783 63.948 2.835 RESID 139 (S): H 9.601 9.601 8.611 0.990 RESID 140 (I): N 123.236 123.236 126.447 -3.211 RESID 140 (I): C 174.822 174.822 174.849 -0.027 RESID 140 (I): CA 56.556 56.556 57.780 -1.224 RESID 140 (I): CB 37.629 37.629 37.095 0.534 RESID 140 (I): H 9.066 9.066 9.050 0.016 RESID 141 (A): N 125.375 125.375 131.318 -5.943 RESID 141 (A): C 177.131 177.131 175.324 1.807 RESID 141 (A): CA 51.117 51.117 50.978 0.139 RESID 141 (A): CB 21.403 21.403 20.572 0.831 RESID 141 (A): H 8.790 8.790 8.676 0.114 RESID 142 (I): N 123.744 123.744 123.886 -0.142 RESID 142 (I): C 174.758 174.758 173.943 0.815 RESID 142 (I): CA 58.193 58.193 60.378 -2.185 RESID 142 (I): CB 39.082 39.082 41.554 -2.472 RESID 142 (I): H 7.973 7.973 7.582 0.391 RESID 143 (L): N 123.041 123.041 122.551 0.490 RESID 143 (L): CA 54.972 54.972 53.032 1.940 RESID 143 (L): CB 43.790 43.790 44.060 -0.270 RESID 143 (L): H 8.019 8.019 7.942 0.077 RESID 144 (G): N 108.993 108.993 106.917 2.076 RESID 144 (G): CA 46.239 46.239 44.373 1.866 RESID 144 (G): H 8.581 8.581 8.442 0.139 RESID 145 (S): N 114.953 114.953 116.605 -1.652 RESID 145 (S): CA 58.614 58.614 60.120 -1.506 RESID 145 (S): CB 63.966 63.966 64.224 -0.258 RESID 145 (S): H 8.589 8.589 7.703 0.886 RESID 146 (Y): N 117.249 117.249 122.182 -4.933 RESID 146 (Y): CA 56.684 56.684 56.642 0.042 RESID 146 (Y): CB 39.174 39.174 36.895 2.279 RESID 146 (Y): H 7.476 7.476 8.126 -0.650 RESID 147 (N): CA 53.886 53.886 53.660 0.226 RESID 147 (N): CB 38.657 38.657 39.153 -0.496 RESID 148 (R): N 123.288 123.288 125.376 -2.088 RESID 148 (R): CA 55.535 55.535 56.559 -1.024 RESID 148 (R): CB 30.764 30.764 30.574 0.190 RESID 148 (R): H 8.404 8.404 8.709 -0.305 RESID 149 (G): N 107.339 107.339 108.538 -1.199 RESID 149 (G): CA 45.929 45.929 44.356 1.573 RESID 149 (G): H 8.224 8.224 8.151 0.073 RESID 150 (N): N 119.090 119.090 121.459 -2.369 RESID 150 (N): C 175.341 175.341 176.003 -0.662 RESID 150 (N): CA 53.387 53.387 52.771 0.616 RESID 150 (N): CB 38.706 38.706 37.865 0.841 RESID 150 (N): H 8.309 8.309 8.636 -0.327 RESID 151 (L): N 121.177 121.177 122.913 -1.736 RESID 151 (L): C 177.527 177.527 176.711 0.816 RESID 151 (L): CA 55.737 55.737 55.837 -0.100 RESID 151 (L): CB 42.673 42.673 42.152 0.521 RESID 151 (L): H 7.929 7.929 7.700 0.229 RESID 152 (S): N 115.325 115.325 109.923 5.402 RESID 152 (S): C 175.354 175.354 174.945 0.409 RESID 152 (S): CA 57.739 57.739 58.378 -0.639 RESID 152 (S): CB 63.247 63.247 61.661 1.585 RESID 152 (S): H 8.185 8.185 8.107 0.078 RESID 153 (T): N 115.287 115.287 112.316 2.971 RESID 153 (T): C 175.758 175.758 175.587 0.171 RESID 153 (T): CA 63.577 63.577 64.678 -1.101 RESID 153 (T): CB 69.280 69.280 68.716 0.564 RESID 153 (T): H 8.134 8.134 8.346 -0.212 RESID 154 (E): N 121.501 121.501 120.175 1.326 RESID 154 (E): C 178.589 178.589 178.765 -0.176 RESID 154 (E): CA 59.978 59.978 58.606 1.372 RESID 154 (E): CB 29.348 29.348 28.663 0.685 RESID 154 (E): H 8.342 8.342 8.545 -0.203 RESID 155 (K): N 117.473 117.473 120.476 -3.003 RESID 155 (K): C 179.039 179.039 179.104 -0.065 RESID 155 (K): CA 58.776 58.776 58.162 0.614 RESID 155 (K): CB 31.843 31.843 32.044 -0.201 RESID 155 (K): H 7.752 7.752 7.675 0.077 RESID 156 (F): N 120.254 120.254 117.452 2.802 RESID 156 (F): C 178.765 178.765 178.175 0.590 RESID 156 (F): CA 57.339 57.339 58.664 -1.325 RESID 156 (F): CB 37.037 37.037 38.251 -1.214 RESID 156 (F): H 7.072 7.072 7.420 -0.348 RESID 157 (V): N 118.268 118.268 119.371 -1.103 RESID 157 (V): C 177.861 177.861 177.856 0.005 RESID 157 (V): CA 67.455 67.455 66.417 1.038 RESID 157 (V): CB 31.863 31.863 31.876 -0.013 RESID 157 (V): H 8.007 8.007 7.589 0.418 RESID 158 (E): N 117.100 117.100 120.884 -3.784 RESID 158 (E): C 179.377 179.377 178.185 1.192 RESID 158 (E): CA 59.491 59.491 59.516 -0.025 RESID 158 (E): CB 29.346 29.346 28.657 0.689 RESID 158 (E): H 7.875 7.875 8.254 -0.379 RESID 159 (E): N 119.959 119.959 116.879 3.080 RESID 159 (E): C 179.622 179.622 177.198 2.424 RESID 159 (E): CA 60.351 60.351 57.884 2.467 RESID 159 (E): CB 29.359 29.359 29.723 -0.364 RESID 159 (E): H 7.746 7.746 7.682 0.064 RESID 160 (I): N 119.530 119.530 115.940 3.590 RESID 160 (I): C 180.262 180.262 176.798 3.464 RESID 160 (I): CA 66.305 66.305 61.717 4.588 RESID 160 (I): CB 39.319 39.319 39.652 -0.333 RESID 160 (I): H 8.094 8.094 7.847 0.247 RESID 161 (K): N 121.437 121.437 122.820 -1.383 RESID 161 (K): C 178.518 178.518 178.053 0.465 RESID 161 (K): CA 60.656 60.656 60.254 0.402 RESID 161 (K): CB 32.601 32.601 31.652 0.949 RESID 161 (K): H 8.500 8.500 8.202 0.298 RESID 162 (S): N 113.380 113.380 114.109 -0.729 RESID 162 (S): C 174.773 174.773 174.781 -0.008 RESID 162 (S): CA 61.208 61.208 59.858 1.349 RESID 162 (S): CB 62.725 62.725 62.712 0.013 RESID 162 (S): H 7.653 7.653 7.688 -0.035 RESID 163 (I): N 121.115 121.115 120.734 0.381 RESID 163 (I): C 175.371 175.371 175.401 -0.030 RESID 163 (I): CA 62.854 62.854 63.241 -0.387 RESID 163 (I): CB 39.637 39.637 38.168 1.469 RESID 163 (I): H 7.068 7.068 7.221 -0.153 RESID 164 (A): N 120.332 120.332 121.043 -0.711 RESID 164 (A): C 178.713 178.713 177.121 1.592 RESID 164 (A): CA 52.553 52.553 51.333 1.220 RESID 164 (A): CB 19.820 19.820 19.850 -0.030 RESID 164 (A): H 6.801 6.801 7.457 -0.656 RESID 165 (S): N 120.959 120.959 116.927 4.032 RESID 165 (S): C 171.079 171.079 174.021 -2.942 RESID 165 (S): CA 61.464 61.464 59.179 2.285 RESID 165 (S): CB 61.858 61.858 63.408 -1.550 RESID 165 (S): H 8.656 8.656 8.644 0.012 RESID 166 (E): N 116.428 116.428 119.865 -3.437 RESID 166 (E): CA 54.147 54.147 53.360 0.787 RESID 166 (E): CB 30.057 30.057 29.495 0.562 RESID 166 (E): H 7.949 7.949 7.446 0.503 RESID 167 (P): CA 61.784 61.784 63.354 -1.570 RESID 167 (P): CB 34.469 34.469 32.492 1.977 RESID 168 (T): C 176.433 176.433 175.873 0.560 RESID 168 (T): CA 67.606 67.606 64.727 2.879 RESID 168 (T): CB 69.086 69.086 69.068 0.018 RESID 169 (E): N 118.116 118.116 119.374 -1.258 RESID 169 (E): C 177.434 177.434 177.413 0.021 RESID 169 (E): CA 58.949 58.949 58.292 0.657 RESID 169 (E): CB 28.571 28.571 29.214 -0.643 RESID 169 (E): H 9.598 9.598 8.635 0.963 RESID 170 (K): N 114.965 114.965 112.650 2.315 RESID 170 (K): C 173.967 173.967 175.822 -1.855 RESID 170 (K): CA 56.221 56.221 55.623 0.598 RESID 170 (K): CB 33.814 33.814 33.364 0.450 RESID 170 (K): H 7.300 7.300 7.488 -0.188 RESID 171 (H): N 112.017 112.017 116.932 -4.915 RESID 171 (H): C 171.860 171.860 173.179 -1.319 RESID 171 (H): CA 57.840 57.840 56.156 1.684 RESID 171 (H): CB 33.695 33.695 32.847 0.848 RESID 171 (H): H 7.198 7.198 7.819 -0.621 RESID 172 (F): N 121.188 121.188 120.590 0.598 RESID 172 (F): C 172.383 172.383 172.975 -0.592 RESID 172 (F): CA 55.210 55.210 57.111 -1.901 RESID 172 (F): CB 41.412 41.412 42.364 -0.952 RESID 172 (F): H 7.342 7.342 7.899 -0.557 RESID 173 (F): N 120.855 120.855 121.579 -0.724 RESID 173 (F): C 173.751 173.751 172.292 1.459 RESID 173 (F): CA 55.895 55.895 55.927 -0.032 RESID 173 (F): CB 45.217 45.217 40.216 5.001 RESID 173 (F): H 8.012 8.012 7.752 0.260 RESID 174 (N): N 118.624 118.624 117.992 0.632 RESID 174 (N): C 176.826 176.826 176.732 0.094 RESID 174 (N): CA 53.298 53.298 52.186 1.112 RESID 174 (N): CB 40.549 40.549 39.805 0.744 RESID 174 (N): H 8.760 8.760 8.455 0.305 RESID 175 (V): N 122.779 122.779 121.854 0.925 RESID 175 (V): C 174.743 174.743 176.369 -1.626 RESID 175 (V): CA 64.542 64.542 65.707 -1.165 RESID 175 (V): CB 32.081 32.081 31.293 0.788 RESID 175 (V): H 8.349 8.349 8.385 -0.036 RESID 176 (S): N 111.983 111.983 111.278 0.705 RESID 176 (S): C 174.583 174.583 174.029 0.554 RESID 176 (S): CA 57.972 57.972 59.139 -1.167 RESID 176 (S): CB 63.722 63.722 63.368 0.354 RESID 176 (S): H 7.933 7.933 7.985 -0.052 RESID 177 (D): N 122.321 122.321 121.321 1.000 RESID 177 (D): C 178.008 178.008 175.346 2.662 RESID 177 (D): CA 54.315 54.315 53.786 0.529 RESID 177 (D): CB 41.687 41.687 42.622 -0.935 RESID 177 (D): H 7.696 7.696 7.547 0.149 RESID 178 (E): N 128.610 128.610 123.724 4.886 RESID 178 (E): C 177.787 177.787 176.731 1.056 RESID 178 (E): CA 59.124 59.124 56.635 2.489 RESID 178 (E): CB 29.724 29.724 30.176 -0.452 RESID 178 (E): H 9.211 9.211 8.574 0.637 RESID 179 (L): N 117.532 117.532 121.406 -3.874 RESID 179 (L): C 178.646 178.646 178.135 0.511 RESID 179 (L): CA 55.075 55.075 56.368 -1.293 RESID 179 (L): CB 41.784 41.784 42.632 -0.848 RESID 179 (L): H 8.683 8.683 8.879 -0.196 RESID 180 (A): N 123.387 123.387 122.131 1.256 RESID 180 (A): C 178.175 178.175 178.878 -0.703 RESID 180 (A): CA 55.957 55.957 54.240 1.717 RESID 180 (A): CB 19.321 19.321 17.988 1.333 RESID 180 (A): H 7.627 7.627 8.890 -1.263 RESID 181 (L): N 114.375 114.375 117.972 -3.597 RESID 181 (L): C 178.681 178.681 178.507 0.174 RESID 181 (L): CA 58.132 58.132 57.123 1.009 RESID 181 (L): CB 41.138 41.138 41.645 -0.507 RESID 181 (L): H 7.638 7.638 7.960 -0.322 RESID 182 (V): N 113.683 113.683 118.191 -4.508 RESID 182 (V): C 178.401 178.401 177.596 0.805 RESID 182 (V): CA 65.175 65.175 66.618 -1.444 RESID 182 (V): CB 31.975 31.975 31.316 0.659 RESID 182 (V): H 7.448 7.448 7.559 -0.111 RESID 183 (T): N 116.081 116.081 116.531 -0.450 RESID 183 (T): C 176.701 176.701 176.241 0.460 RESID 183 (T): CA 66.999 66.999 66.512 0.487 RESID 183 (T): CB 67.885 67.885 68.272 -0.387 RESID 183 (T): H 7.527 7.527 7.260 0.267 RESID 184 (I): N 124.157 124.157 121.788 2.369 RESID 184 (I): C 177.072 177.072 177.687 -0.615 RESID 184 (I): CA 66.514 66.514 62.295 4.219 RESID 184 (I): CB 38.229 38.229 36.170 2.059 RESID 184 (I): H 8.406 8.406 7.030 1.376 RESID 185 (V): N 115.165 115.165 120.687 -5.522 RESID 185 (V): C 178.544 178.544 177.596 0.948 RESID 185 (V): CA 67.002 67.002 66.480 0.522 RESID 185 (V): CB 31.006 31.006 31.333 -0.327 RESID 185 (V): H 7.429 7.429 7.503 -0.074 RESID 186 (K): N 119.326 119.326 117.428 1.898 RESID 186 (K): C 179.109 179.109 178.839 0.270 RESID 186 (K): CA 59.496 59.496 58.590 0.906 RESID 186 (K): CB 32.866 32.866 32.317 0.549 RESID 186 (K): H 7.659 7.659 7.915 -0.256 RESID 187 (T): N 116.582 116.582 116.130 0.452 RESID 187 (T): C 177.056 177.056 176.713 0.343 RESID 187 (T): CA 66.358 66.358 66.371 -0.013 RESID 187 (T): CB 69.105 69.105 69.062 0.043 RESID 187 (T): H 8.377 8.377 7.855 0.522 RESID 188 (L): N 121.469 121.469 119.266 2.203 RESID 188 (L): C 178.177 178.177 178.009 0.168 RESID 188 (L): CA 57.524 57.524 55.732 1.792 RESID 188 (L): CB 42.316 42.316 42.030 0.286 RESID 188 (L): H 8.262 8.262 8.318 -0.056 RESID 189 (G): N 104.655 104.655 105.903 -1.248 RESID 189 (G): C 174.400 174.400 174.420 -0.020 RESID 189 (G): CA 45.967 45.967 45.083 0.884 RESID 189 (G): H 7.898 7.898 7.415 0.482 RESID 190 (E): N 119.430 119.430 120.481 -1.051 RESID 190 (E): C 176.344 176.344 176.623 -0.279 RESID 190 (E): CA 56.871 56.871 54.119 2.752 RESID 190 (E): CB 30.653 30.653 31.372 -0.719 RESID 190 (E): H 7.630 7.630 7.462 0.168 RESID 191 (R): N 121.191 121.191 122.110 -0.919 RESID 191 (R): C 175.205 175.205 175.984 -0.779 RESID 191 (R): CA 56.061 56.061 57.857 -1.796 RESID 191 (R): CB 30.856 30.856 30.453 0.403 RESID 191 (R): H 8.126 8.126 8.587 -0.461 N HA C CA CB H RESID 3 (Q): -2.319 ----- -0.141 1.641 2.369 0.147 RESID 4 (L): 0.339 ----- -0.141 0.477 2.472 -0.874 RESID 5 (D): 5.007 ----- -2.144 1.041 -0.640 0.233 RESID 6 (I): -1.049 ----- ----- 0.370 -1.926 -0.032 RESID 7 (V): -0.084 ----- ----- 0.403 -1.336 0.459 RESID 8 (I): -1.375 ----- ----- 1.556 0.467 -0.366 RESID 9 (V): 0.132 ----- -0.846 -0.195 0.518 0.430 RESID 10 (L): -4.643 ----- -1.391 0.623 1.672 0.141 RESID 11 (D): 5.589 ----- -2.613 0.628 -1.191 -0.446 RESID 12 (G): 1.092 ----- 0.669 -0.199 ----- 0.093 RESID 13 (S): -2.942 ----- -1.378 -2.442 0.702 0.211 RESID 14 (N): -4.124 ----- -0.758 1.119 -1.274 0.158 RESID 15 (S): -4.676 ----- 0.558 1.211 -1.434 0.681 RESID 16 (I): 5.106 ----- -0.781 -1.576 -3.576 -0.035 RESID 17 (Y): -1.221 ----- ----- -0.664 4.832 -0.314 RESID 18 (P): ----- ----- 0.008 0.179 0.348 ----- RESID 19 (W): 0.544 ----- -0.400 0.028 -0.079 0.125 RESID 20 (D): -7.914 ----- 0.019 -1.603 -0.007 -0.239 RESID 21 (S): -1.448 ----- -0.296 -0.088 -0.173 -0.512 RESID 22 (V): 1.111 ----- 0.843 1.790 -0.553 -0.235 RESID 23 (T): -3.711 ----- 1.198 0.421 -0.462 -0.405 RESID 24 (A): -0.931 ----- -0.246 0.632 0.476 -0.208 RESID 25 (F): -2.123 ----- ----- -0.108 -0.456 -0.662 RESID 26 (L): -4.247 ----- ----- -0.284 1.783 -0.612 RESID 27 (N): -4.149 ----- ----- 0.836 2.222 -0.597 RESID 28 (D): -2.986 ----- ----- -0.699 -0.387 -0.475 RESID 29 (L): -4.444 ----- ----- -0.105 0.169 -0.097 RESID 30 (L): -1.300 ----- 0.377 1.990 1.291 -0.312 RESID 31 (E): -5.072 ----- -0.149 0.340 -0.403 0.178 RESID 32 (R): -2.533 ----- -1.271 -1.215 -0.546 -0.421 RESID 33 (M): -3.480 ----- -0.216 0.321 3.384 -0.418 RESID 34 (D): -3.067 ----- -1.651 -0.992 -0.390 0.131 RESID 35 (I): -2.498 ----- 0.326 -0.552 1.829 -0.734 RESID 36 (G): -1.784 ----- ----- 1.845 ----- 0.840 RESID 37 (P): ----- ----- 1.724 1.185 -0.285 ----- RESID 38 (K): -0.116 ----- 1.500 -1.012 0.475 0.051 RESID 39 (Q): 5.061 ----- 0.818 0.566 -2.038 -0.020 RESID 40 (T): 14.376 ----- -1.075 0.587 1.619 -0.133 RESID 41 (Q): 4.080 ----- 0.190 -1.718 6.302 0.726 RESID 42 (V): -6.859 ----- -2.966 -0.862 3.300 -0.114 RESID 43 (G): -4.630 ----- -0.348 -0.089 ----- -0.285 RESID 44 (I): -7.406 ----- -0.974 -0.006 0.695 -1.086 RESID 45 (V): 2.000 ----- -0.889 -0.579 -0.521 0.026 RESID 46 (Q): -0.443 ----- -0.366 0.143 -0.441 0.166 RESID 47 (Y): -0.686 ----- -1.354 -0.622 3.184 0.330 RESID 48 (G): 0.844 ----- -0.986 2.303 ----- -0.386 RESID 49 (E): 6.692 ----- -1.285 -0.303 1.116 0.653 RESID 50 (N): -1.559 ----- 0.625 -1.505 -0.681 -0.280 RESID 51 (V): -0.993 ----- -0.756 1.361 0.218 0.182 RESID 52 (T): 2.878 ----- 0.918 0.712 0.689 -0.126 RESID 53 (H): 6.591 ----- 1.380 2.007 1.677 0.694 RESID 54 (E): 6.789 ----- 1.579 -0.098 -1.314 0.318 RESID 55 (F): -12.508 ----- -0.472 -0.457 0.660 -0.869 RESID 56 (N): -1.197 ----- ----- -0.360 -0.321 -0.459 RESID 57 (L): ----- ----- -2.610 1.326 2.475 ----- RESID 58 (N): -8.366 ----- 0.870 -3.958 0.085 -0.589 RESID 59 (K): 2.641 ----- -0.332 3.870 0.009 0.138 RESID 60 (Y): -2.145 ----- 0.913 -0.192 2.271 0.878 RESID 61 (S): -1.497 ----- -0.868 -0.766 -0.121 0.379 RESID 62 (S): -1.916 ----- -0.120 0.056 1.079 -0.285 RESID 63 (T): 3.029 ----- -0.797 2.032 -1.622 0.470 RESID 64 (E): -1.652 ----- 0.029 0.863 0.526 0.237 RESID 65 (E): -4.806 ----- ----- 0.128 1.855 -0.719 RESID 66 (V): -1.480 ----- -1.229 -0.197 -0.162 -0.086 RESID 67 (L): -1.682 ----- 1.912 -0.001 -0.271 0.463 RESID 68 (V): 0.304 ----- 1.456 0.477 0.262 -0.824 RESID 69 (A): -3.135 ----- 3.081 0.343 2.815 -1.089 RESID 70 (A): 2.584 ----- 0.790 0.880 -0.389 1.291 RESID 71 (K): -0.024 ----- 0.406 1.660 -0.388 -0.394 RESID 72 (K): -5.280 ----- -0.172 -1.685 -0.083 -0.397 RESID 73 (I): -1.905 ----- 1.044 0.573 -0.303 -0.583 RESID 74 (V): 2.690 ----- -0.133 -0.696 -0.803 0.011 RESID 75 (Q): 2.856 ----- ----- 0.788 -4.166 -0.066 RESID 76 (R): 9.863 ----- 2.329 2.002 -1.146 1.166 RESID 77 (G): -1.360 ----- 0.361 0.665 ----- -0.556 RESID 78 (G): -6.931 ----- -0.752 2.627 ----- -0.640 RESID 79 (R): 2.736 ----- -1.734 0.970 -0.850 0.827 RESID 80 (Q): -2.435 ----- 0.239 0.137 1.710 -0.290 RESID 81 (T): 0.406 ----- 2.584 0.255 0.836 2.549 RESID 82 (M): 2.661 ----- -0.734 -2.337 -5.838 -0.049 RESID 83 (T): 1.647 ----- -0.728 -0.264 0.315 -1.839 RESID 84 (A): 2.481 ----- 0.383 1.448 -1.430 1.934 RESID 85 (L): -0.567 ----- 2.399 0.575 0.265 0.752 RESID 86 (G): 2.859 ----- -1.994 0.147 ----- 1.201 RESID 87 (I): -2.035 ----- 0.260 0.812 1.105 0.177 RESID 88 (D): -1.544 ----- 0.156 -0.125 2.391 0.069 RESID 89 (T): -4.197 ----- 0.184 2.550 -1.915 0.383 RESID 90 (A): -0.751 ----- -0.202 0.704 0.518 0.114 RESID 91 (R): 0.261 ----- 0.031 1.933 -0.018 0.430 RESID 92 (K): -3.023 ----- 0.965 1.010 1.121 0.632 RESID 93 (E): -4.730 ----- 0.659 -0.449 1.692 0.552 RESID 94 (A): -4.849 ----- -1.924 0.607 1.399 0.918 RESID 95 (F): -7.443 ----- 0.670 -0.987 -0.149 -1.194 RESID 96 (T): -4.706 ----- ----- -0.258 -0.488 -0.641 RESID 98 (A): ----- ----- 0.235 0.917 0.177 ----- RESID 99 (R): -3.177 ----- -1.638 2.489 0.027 -0.540 RESID 100 (G): -3.943 ----- 0.517 0.752 ----- -0.021 RESID 101 (A): 0.333 ----- 0.946 1.573 -1.410 -0.177 RESID 102 (R): 1.435 ----- 0.257 0.446 1.357 0.288 RESID 103 (R): 0.329 ----- ----- 1.558 -0.669 0.015 RESID 104 (G): -2.506 ----- ----- 0.791 ----- -0.465 RESID 105 (V): -0.422 ----- 1.044 1.091 -1.432 -0.365 RESID 106 (K): 5.535 ----- -1.632 1.883 1.302 -0.362 RESID 107 (K): -0.007 ----- 1.821 0.631 1.036 -0.224 RESID 108 (V): -2.982 ----- -0.114 -0.569 1.418 -0.014 RESID 109 (M): -1.394 ----- 0.302 -0.547 4.271 0.308 RESID 110 (V): -1.993 ----- ----- -0.661 1.077 -0.826 RESID 111 (I): 0.774 ----- -1.032 1.645 -0.401 -0.099 RESID 112 (V): -0.051 ----- -0.745 -1.314 0.002 -0.068 RESID 113 (T): -8.662 ----- -2.735 -2.113 -1.298 -0.452 RESID 114 (D): -4.195 ----- 0.447 -1.355 1.172 -0.956 RESID 115 (G): -2.153 ----- -0.824 1.835 ----- -0.912 RESID 116 (E): 1.280 ----- 0.195 -1.237 -5.880 -0.849 RESID 117 (S): -3.712 ----- 2.287 0.104 3.366 -0.677 RESID 118 (H): -5.480 ----- 1.274 0.228 2.586 -0.237 RESID 119 (D): 4.720 ----- ----- -0.569 -3.833 0.111 RESID 120 (N): ----- ----- ----- 3.238 -1.017 ----- RESID 121 (H): ----- ----- ----- -2.287 -0.713 ----- RESID 122 (R): -2.665 ----- ----- -3.946 1.752 -1.535 RESID 123 (L): -1.530 ----- ----- 0.401 0.860 -1.167 RESID 124 (K): -0.557 ----- ----- 1.355 0.202 0.639 RESID 125 (K): -0.760 ----- ----- 0.001 -0.597 0.351 RESID 126 (V): -3.246 ----- -0.172 -0.656 0.242 -0.794 RESID 127 (I): 0.818 ----- 0.142 -0.901 -1.731 0.167 RESID 128 (Q): 0.975 ----- 0.093 -0.774 -0.806 0.117 RESID 129 (D): -1.608 ----- 1.090 0.895 -0.544 0.240 RESID 130 (C): -3.268 ----- 0.223 0.692 0.740 -0.932 RESID 131 (E): 2.451 ----- 2.932 -0.069 0.040 0.260 RESID 132 (D): 1.613 ----- -0.425 0.437 -0.518 1.093 RESID 133 (E): -1.022 ----- -1.726 -1.214 -0.503 -1.319 RESID 134 (N): -0.114 ----- 0.922 0.532 0.430 -0.130 RESID 135 (I): -1.298 ----- -0.423 -0.314 0.251 -0.660 RESID 136 (Q): 6.337 ----- -0.199 1.539 0.554 -0.345 RESID 137 (R): 0.448 ----- -0.261 -0.264 -0.652 1.029 RESID 138 (F): -4.041 ----- 0.284 -0.562 0.217 0.066 RESID 139 (S): -3.346 ----- -2.473 -2.606 2.835 0.990 RESID 140 (I): -3.211 ----- -0.027 -1.224 0.534 0.016 RESID 141 (A): -5.943 ----- 1.807 0.139 0.831 0.114 RESID 142 (I): -0.142 ----- 0.815 -2.185 -2.472 0.391 RESID 143 (L): 0.490 ----- ----- 1.940 -0.270 0.077 RESID 144 (G): 2.076 ----- ----- 1.866 ----- 0.139 RESID 145 (S): -1.652 ----- ----- -1.506 -0.258 0.886 RESID 146 (Y): -4.933 ----- ----- 0.042 2.279 -0.650 RESID 147 (N): ----- ----- ----- 0.226 -0.496 ----- RESID 148 (R): -2.088 ----- ----- -1.024 0.190 -0.305 RESID 149 (G): -1.199 ----- ----- 1.573 ----- 0.073 RESID 150 (N): -2.369 ----- -0.662 0.616 0.841 -0.327 RESID 151 (L): -1.736 ----- 0.816 -0.100 0.521 0.229 RESID 152 (S): 5.402 ----- 0.409 -0.639 1.585 0.078 RESID 153 (T): 2.971 ----- 0.171 -1.101 0.564 -0.212 RESID 154 (E): 1.326 ----- -0.176 1.372 0.685 -0.203 RESID 155 (K): -3.003 ----- -0.065 0.614 -0.201 0.077 RESID 156 (F): 2.802 ----- 0.590 -1.325 -1.214 -0.348 RESID 157 (V): -1.103 ----- 0.005 1.038 -0.013 0.418 RESID 158 (E): -3.784 ----- 1.192 -0.025 0.689 -0.379 RESID 159 (E): 3.080 ----- 2.424 2.467 -0.364 0.064 RESID 160 (I): 3.590 ----- 3.464 4.588 -0.333 0.247 RESID 161 (K): -1.383 ----- 0.465 0.402 0.949 0.298 RESID 162 (S): -0.729 ----- -0.008 1.349 0.013 -0.035 RESID 163 (I): 0.381 ----- -0.030 -0.387 1.469 -0.153 RESID 164 (A): -0.711 ----- 1.592 1.220 -0.030 -0.656 RESID 165 (S): 4.032 ----- -2.942 2.285 -1.550 0.012 RESID 166 (E): -3.437 ----- ----- 0.787 0.562 0.503 RESID 167 (P): ----- ----- ----- -1.570 1.977 ----- RESID 168 (T): ----- ----- 0.560 2.879 0.018 ----- RESID 169 (E): -1.258 ----- 0.021 0.657 -0.643 0.963 RESID 170 (K): 2.315 ----- -1.855 0.598 0.450 -0.188 RESID 171 (H): -4.915 ----- -1.319 1.684 0.848 -0.621 RESID 172 (F): 0.598 ----- -0.592 -1.901 -0.952 -0.557 RESID 173 (F): -0.724 ----- 1.459 -0.032 5.001 0.260 RESID 174 (N): 0.632 ----- 0.094 1.112 0.744 0.305 RESID 175 (V): 0.925 ----- -1.626 -1.165 0.788 -0.036 RESID 176 (S): 0.705 ----- 0.554 -1.167 0.354 -0.052 RESID 177 (D): 1.000 ----- 2.662 0.529 -0.935 0.149 RESID 178 (E): 4.886 ----- 1.056 2.489 -0.452 0.637 RESID 179 (L): -3.874 ----- 0.511 -1.293 -0.848 -0.196 RESID 180 (A): 1.256 ----- -0.703 1.717 1.333 -1.263 RESID 181 (L): -3.597 ----- 0.174 1.009 -0.507 -0.322 RESID 182 (V): -4.508 ----- 0.805 -1.444 0.659 -0.111 RESID 183 (T): -0.450 ----- 0.460 0.487 -0.387 0.267 RESID 184 (I): 2.369 ----- -0.615 4.219 2.059 1.376 RESID 185 (V): -5.522 ----- 0.948 0.522 -0.327 -0.074 RESID 186 (K): 1.898 ----- 0.270 0.906 0.549 -0.256 RESID 187 (T): 0.452 ----- 0.343 -0.013 0.043 0.522 RESID 188 (L): 2.203 ----- 0.168 1.792 0.286 -0.056 RESID 189 (G): -1.248 ----- -0.020 0.884 ----- 0.482 RESID 190 (E): -1.051 ----- -0.279 2.752 -0.719 0.168 RESID 191 (R): -0.919 ----- -0.779 -1.796 0.403 -0.461 DATA CS_STAT_INFO N RMS: 3.620 ppm Count: 180 Average Difference: 0.814 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 156 Average Difference: -0.048 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 189 Average Difference: -0.291 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.620 ppm Count: 176 Average Difference: -0.266 +/- 1.603 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 180 Average Difference: 0.041 +/- 0.606 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.468 115.468 121.748 -6.280 RESID 2 (T): C 174.211 174.211 174.118 0.093 RESID 2 (T): CA 61.939 61.939 61.997 -0.058 RESID 2 (T): CB 70.018 70.018 68.313 1.705 RESID 2 (T): H 8.002 8.002 8.872 -0.870 RESID 3 (Q): N 122.804 122.804 126.592 -3.788 RESID 3 (Q): C 174.443 174.443 174.652 -0.209 RESID 3 (Q): CA 56.560 56.560 55.246 1.314 RESID 3 (Q): CB 30.049 30.049 28.649 1.400 RESID 3 (Q): H 8.225 8.225 8.155 0.070 RESID 4 (L): N 120.941 120.941 121.491 -0.550 RESID 4 (L): C 174.867 174.867 174.837 0.030 RESID 4 (L): CA 54.500 54.500 54.654 -0.154 RESID 4 (L): CB 47.427 47.427 44.770 2.658 RESID 4 (L): H 6.832 6.832 7.917 -1.085 RESID 5 (D): N 125.936 125.936 122.859 3.077 RESID 5 (D): C 173.417 173.417 175.573 -2.156 RESID 5 (D): CA 54.607 54.607 54.381 0.226 RESID 5 (D): CB 42.393 42.393 42.269 0.124 RESID 5 (D): H 8.760 8.760 8.507 0.253 RESID 6 (I): N 122.489 122.489 124.111 -1.622 RESID 6 (I): CA 60.118 60.118 59.603 0.515 RESID 6 (I): CB 39.794 39.794 41.713 -1.919 RESID 6 (I): H 8.897 8.897 9.142 -0.245 RESID 7 (V): N 124.979 124.979 125.487 -0.508 RESID 7 (V): CA 60.066 60.066 59.491 0.575 RESID 7 (V): CB 34.162 34.162 35.426 -1.264 RESID 7 (V): H 9.009 9.009 8.741 0.268 RESID 8 (I): N 127.861 127.861 128.584 -0.723 RESID 8 (I): CA 59.841 59.841 58.220 1.621 RESID 8 (I): CB 38.016 38.016 38.047 -0.031 RESID 8 (I): H 8.758 8.758 9.305 -0.547 RESID 9 (V): N 129.205 129.205 128.250 0.955 RESID 9 (V): C 173.949 173.949 175.022 -1.073 RESID 9 (V): CA 61.475 61.475 61.271 0.204 RESID 9 (V): CB 32.396 32.396 32.404 -0.008 RESID 9 (V): H 9.713 9.713 9.251 0.462 RESID 10 (L): N 123.753 123.753 128.886 -5.133 RESID 10 (L): C 174.175 174.175 175.222 -1.047 RESID 10 (L): CA 53.726 53.726 53.008 0.718 RESID 10 (L): CB 44.609 44.609 43.424 1.185 RESID 10 (L): H 9.261 9.261 9.162 0.099 RESID 11 (D): N 125.333 125.333 121.232 4.101 RESID 11 (D): C 174.405 174.405 176.659 -2.254 RESID 11 (D): CA 53.553 53.553 52.639 0.914 RESID 11 (D): CB 41.590 41.590 42.132 -0.542 RESID 11 (D): H 7.867 7.867 8.566 -0.699 RESID 12 (G): N 113.584 113.584 113.311 0.273 RESID 12 (G): C 176.010 176.010 173.589 2.421 RESID 12 (G): CA 44.714 44.714 44.483 0.231 RESID 12 (G): H 8.825 8.825 7.777 1.048 RESID 13 (S): N 114.408 114.408 114.357 0.051 RESID 13 (S): C 173.728 173.728 175.360 -1.632 RESID 13 (S): CA 58.607 58.607 59.931 -1.324 RESID 13 (S): CB 64.366 64.366 64.379 -0.013 RESID 13 (S): H 8.668 8.668 7.546 1.122 RESID 14 (N): N 117.122 117.122 121.290 -4.168 RESID 14 (N): C 175.323 175.323 176.043 -0.720 RESID 14 (N): CA 55.132 55.132 54.896 0.236 RESID 14 (N): CB 37.735 37.735 38.911 -1.177 RESID 14 (N): H 8.800 8.800 8.899 -0.099 RESID 15 (S): N 109.840 109.840 112.612 -2.772 RESID 15 (S): C 175.252 175.252 174.789 0.463 RESID 15 (S): CA 60.352 60.352 58.584 1.768 RESID 15 (S): CB 62.281 62.281 63.430 -1.149 RESID 15 (S): H 8.949 8.949 8.221 0.728 RESID 16 (I): N 125.955 125.955 121.101 4.854 RESID 16 (I): C 175.772 175.772 176.266 -0.494 RESID 16 (I): CA 59.419 59.419 59.892 -0.473 RESID 16 (I): CB 34.858 34.858 39.217 -4.359 RESID 16 (I): H 7.463 7.463 7.306 0.157 RESID 17 (Y): N 125.148 125.148 125.561 -0.413 RESID 17 (Y): CA 55.534 55.534 56.313 -0.779 RESID 17 (Y): CB 42.633 42.633 37.728 4.904 RESID 17 (Y): H 8.097 8.097 8.452 -0.355 RESID 18 (P): C 177.356 177.356 177.548 -0.192 RESID 18 (P): CA 62.705 62.705 63.454 -0.749 RESID 18 (P): CB 32.970 32.970 32.176 0.794 RESID 19 (W): N 125.777 125.777 126.501 -0.724 RESID 19 (W): C 177.067 177.067 177.197 -0.130 RESID 19 (W): CA 59.646 59.646 59.487 0.159 RESID 19 (W): CB 29.690 29.690 29.701 -0.011 RESID 19 (W): H 9.064 9.064 9.060 0.004 RESID 20 (D): N 112.639 112.639 120.398 -7.759 RESID 20 (D): C 178.681 178.681 178.736 -0.055 RESID 20 (D): CA 56.214 56.214 58.309 -2.095 RESID 20 (D): CB 40.384 40.384 40.629 -0.245 RESID 20 (D): H 8.476 8.476 8.663 -0.187 RESID 21 (S): N 113.464 113.464 114.275 -0.811 RESID 21 (S): C 176.264 176.264 176.362 -0.098 RESID 21 (S): CA 61.853 61.853 61.723 0.130 RESID 21 (S): CB 63.207 63.207 62.981 0.226 RESID 21 (S): H 7.436 7.436 7.736 -0.300 RESID 22 (V): N 123.136 123.136 121.781 1.355 RESID 22 (V): C 177.581 177.581 177.304 0.277 RESID 22 (V): CA 66.778 66.778 65.853 0.925 RESID 22 (V): CB 30.884 30.884 30.975 -0.091 RESID 22 (V): H 7.130 7.130 7.334 -0.204 RESID 23 (T): N 110.025 110.025 113.874 -3.849 RESID 23 (T): C 177.587 177.587 176.484 1.103 RESID 23 (T): CA 66.080 66.080 66.190 -0.110 RESID 23 (T): CB 68.089 68.089 68.414 -0.325 RESID 23 (T): H 7.637 7.637 8.338 -0.701 RESID 24 (A): N 123.457 123.457 124.148 -0.691 RESID 24 (A): C 178.927 178.927 178.782 0.145 RESID 24 (A): CA 55.464 55.464 54.932 0.532 RESID 24 (A): CB 18.491 18.491 18.324 0.167 RESID 24 (A): H 7.768 7.768 8.053 -0.285 RESID 25 (F): N 118.072 118.072 120.409 -2.337 RESID 25 (F): CA 61.317 61.317 61.747 -0.430 RESID 25 (F): CB 38.938 38.938 39.291 -0.353 RESID 25 (F): H 7.064 7.064 7.860 -0.796 RESID 26 (L): N 115.251 115.251 119.056 -3.805 RESID 26 (L): CA 57.703 57.703 57.691 0.012 RESID 26 (L): CB 42.305 42.305 40.454 1.851 RESID 26 (L): H 8.016 8.016 8.655 -0.639 RESID 27 (N): N 114.759 114.759 119.429 -4.670 RESID 27 (N): CA 57.523 57.523 56.999 0.524 RESID 27 (N): CB 40.709 40.709 38.343 2.366 RESID 27 (N): H 7.842 7.842 8.466 -0.624 RESID 28 (D): N 116.899 116.899 119.939 -3.040 RESID 28 (D): CA 56.609 56.609 57.386 -0.777 RESID 28 (D): CB 40.438 40.438 40.898 -0.460 RESID 28 (D): H 7.802 7.802 8.248 -0.446 RESID 29 (L): N 118.230 118.230 121.246 -3.016 RESID 29 (L): CA 57.824 57.824 57.850 -0.026 RESID 29 (L): CB 42.013 42.013 41.648 0.365 RESID 29 (L): H 7.970 7.970 7.782 0.188 RESID 30 (L): N 114.781 114.781 118.797 -4.016 RESID 30 (L): C 178.917 178.917 179.397 -0.480 RESID 30 (L): CA 57.693 57.693 57.494 0.199 RESID 30 (L): CB 41.544 41.544 40.586 0.959 RESID 30 (L): H 8.000 8.000 8.452 -0.452 RESID 31 (E): N 113.705 113.705 117.395 -3.690 RESID 31 (E): C 177.554 177.554 178.092 -0.538 RESID 31 (E): CA 58.445 58.445 58.740 -0.295 RESID 31 (E): CB 29.424 29.424 29.699 -0.275 RESID 31 (E): H 7.880 7.880 8.052 -0.172 RESID 32 (R): N 114.470 114.470 116.014 -1.544 RESID 32 (R): C 175.851 175.851 176.598 -0.747 RESID 32 (R): CA 55.549 55.549 56.778 -1.229 RESID 32 (R): CB 30.586 30.586 30.847 -0.261 RESID 32 (R): H 7.014 7.014 7.415 -0.401 RESID 33 (M): N 116.853 116.853 119.751 -2.898 RESID 33 (M): C 174.809 174.809 174.964 -0.155 RESID 33 (M): CA 54.694 54.694 53.855 0.840 RESID 33 (M): CB 35.436 35.436 31.949 3.487 RESID 33 (M): H 7.528 7.528 7.459 0.069 RESID 34 (D): N 123.345 123.345 126.666 -3.321 RESID 34 (D): C 173.878 173.878 175.286 -1.408 RESID 34 (D): CA 53.172 53.172 54.928 -1.756 RESID 34 (D): CB 40.891 40.891 39.961 0.930 RESID 34 (D): H 8.784 8.784 8.874 -0.090 RESID 35 (I): N 123.293 123.293 125.342 -2.049 RESID 35 (I): C 176.589 176.589 175.630 0.959 RESID 35 (I): CA 58.830 58.830 59.991 -1.161 RESID 35 (I): CB 38.073 38.073 36.960 1.113 RESID 35 (I): H 7.188 7.188 7.967 -0.779 RESID 36 (G): N 112.822 112.822 113.246 -0.424 RESID 36 (G): CA 45.744 45.744 45.620 0.124 RESID 36 (G): H 8.748 8.748 8.249 0.499 RESID 37 (P): C 178.427 178.427 176.681 1.746 RESID 37 (P): CA 64.849 64.849 64.317 0.533 RESID 37 (P): CB 32.202 32.202 32.346 -0.145 RESID 38 (K): N 116.281 116.281 117.112 -0.831 RESID 38 (K): C 176.306 176.306 174.699 1.607 RESID 38 (K): CA 54.664 54.664 56.251 -1.587 RESID 38 (K): CB 32.645 32.645 32.444 0.201 RESID 38 (K): H 8.262 8.262 8.095 0.167 RESID 39 (Q): N 121.587 121.587 117.731 3.856 RESID 39 (Q): C 176.105 176.105 175.074 1.031 RESID 39 (Q): CA 55.448 55.448 54.266 1.183 RESID 39 (Q): CB 29.540 29.540 32.064 -2.524 RESID 39 (Q): H 7.680 7.680 7.825 -0.145 RESID 40 (T): N 124.944 124.944 114.623 10.321 RESID 40 (T): C 172.592 172.592 173.564 -0.972 RESID 40 (T): CA 63.650 63.650 63.075 0.575 RESID 40 (T): CB 69.597 69.597 66.753 2.844 RESID 40 (T): H 8.525 8.525 8.680 -0.155 RESID 41 (Q): N 122.782 122.782 120.459 2.323 RESID 41 (Q): C 174.312 174.312 174.004 0.308 RESID 41 (Q): CA 55.149 55.149 54.067 1.082 RESID 41 (Q): CB 33.926 33.926 28.803 5.123 RESID 41 (Q): H 8.821 8.821 7.787 1.034 RESID 42 (V): N 118.560 118.560 119.199 -0.639 RESID 42 (V): C 173.505 173.505 175.682 -2.177 RESID 42 (V): CA 60.005 60.005 59.190 0.816 RESID 42 (V): CB 36.835 36.835 33.927 2.908 RESID 42 (V): H 8.135 8.135 8.184 -0.049 RESID 43 (G): N 110.800 110.800 113.674 -2.874 RESID 43 (G): C 172.196 172.196 172.783 -0.587 RESID 43 (G): CA 43.290 43.290 43.281 0.009 RESID 43 (G): H 8.606 8.606 8.610 -0.004 RESID 44 (I): N 115.225 115.225 124.372 -9.147 RESID 44 (I): C 174.136 174.136 175.119 -0.983 RESID 44 (I): CA 60.846 60.846 61.128 -0.282 RESID 44 (I): CB 41.252 41.252 39.116 2.136 RESID 44 (I): H 7.361 7.361 7.877 -0.516 RESID 45 (V): N 126.880 126.880 126.734 0.146 RESID 45 (V): C 173.113 173.113 174.230 -1.117 RESID 45 (V): CA 59.832 59.832 60.546 -0.714 RESID 45 (V): CB 35.735 35.735 35.295 0.440 RESID 45 (V): H 9.245 9.245 9.181 0.064 RESID 46 (Q): N 124.650 124.650 126.734 -2.084 RESID 46 (Q): C 173.879 173.879 174.203 -0.324 RESID 46 (Q): CA 53.759 53.759 53.183 0.576 RESID 46 (Q): CB 32.485 32.485 33.354 -0.869 RESID 46 (Q): H 9.333 9.333 8.933 0.400 RESID 47 (Y): N 123.588 123.588 119.941 3.647 RESID 47 (Y): C 172.762 172.762 174.112 -1.350 RESID 47 (Y): CA 55.419 55.419 55.423 -0.004 RESID 47 (Y): CB 44.504 44.504 42.045 2.459 RESID 47 (Y): H 9.300 9.300 8.703 0.597 RESID 48 (G): N 107.867 107.867 109.081 -1.214 RESID 48 (G): C 172.936 172.936 173.780 -0.844 RESID 48 (G): CA 48.040 48.040 45.942 2.098 RESID 48 (G): H 7.894 7.894 8.250 -0.356 RESID 49 (E): N 127.160 127.160 120.545 6.615 RESID 49 (E): C 174.960 174.960 176.360 -1.400 RESID 49 (E): CA 58.254 58.254 58.520 -0.266 RESID 49 (E): CB 30.943 30.943 29.871 1.072 RESID 49 (E): H 9.355 9.355 8.710 0.645 RESID 50 (N): N 112.730 112.730 114.865 -2.135 RESID 50 (N): C 174.229 174.229 173.155 1.074 RESID 50 (N): CA 50.806 50.806 52.301 -1.495 RESID 50 (N): CB 41.127 41.127 42.215 -1.088 RESID 50 (N): H 7.494 7.494 7.634 -0.140 RESID 51 (V): N 118.965 118.965 120.242 -1.277 RESID 51 (V): C 174.904 174.904 175.417 -0.513 RESID 51 (V): CA 62.730 62.730 61.785 0.945 RESID 51 (V): CB 34.034 34.034 33.076 0.958 RESID 51 (V): H 8.647 8.647 8.508 0.139 RESID 52 (T): N 122.865 122.865 123.466 -0.601 RESID 52 (T): C 173.383 173.383 173.313 0.070 RESID 52 (T): CA 61.809 61.809 61.137 0.672 RESID 52 (T): CB 71.943 71.943 70.613 1.330 RESID 52 (T): H 9.183 9.183 8.667 0.516 RESID 53 (H): N 126.441 126.441 122.667 3.774 RESID 53 (H): C 175.728 175.728 175.155 0.573 RESID 53 (H): CA 57.162 57.162 54.211 2.951 RESID 53 (H): CB 31.084 31.084 30.621 0.463 RESID 53 (H): H 8.995 8.995 8.471 0.524 RESID 54 (E): N 126.720 126.720 121.939 4.781 RESID 54 (E): C 178.106 178.106 176.367 1.739 RESID 54 (E): CA 57.886 57.886 58.188 -0.302 RESID 54 (E): CB 28.570 28.570 30.148 -1.578 RESID 54 (E): H 8.901 8.901 8.796 0.105 RESID 55 (F): N 106.460 106.460 118.836 -12.376 RESID 55 (F): C 174.320 174.320 174.170 0.150 RESID 55 (F): CA 57.044 57.044 57.100 -0.056 RESID 55 (F): CB 40.763 40.763 40.054 0.709 RESID 55 (F): H 7.351 7.351 7.777 -0.426 RESID 56 (N): N 119.296 119.296 121.661 -2.365 RESID 56 (N): CA 52.079 52.079 52.471 -0.392 RESID 56 (N): CB 39.705 39.705 39.772 -0.067 RESID 56 (N): H 8.378 8.378 8.871 -0.493 RESID 57 (L): C 175.843 175.843 178.604 -2.761 RESID 57 (L): CA 58.498 58.498 58.463 0.035 RESID 57 (L): CB 43.994 43.994 42.099 1.895 RESID 58 (N): N 108.256 108.256 115.844 -7.588 RESID 58 (N): C 177.051 177.051 176.042 1.009 RESID 58 (N): CA 50.879 50.879 54.328 -3.449 RESID 58 (N): CB 38.911 38.911 38.471 0.440 RESID 58 (N): H 7.345 7.345 8.160 -0.815 RESID 59 (K): N 121.550 121.550 119.579 1.971 RESID 59 (K): C 176.380 176.380 176.450 -0.070 RESID 59 (K): CA 59.241 59.241 55.309 3.932 RESID 59 (K): CB 32.863 32.863 32.889 -0.026 RESID 59 (K): H 7.793 7.793 7.572 0.221 RESID 60 (Y): N 115.388 115.388 118.682 -3.294 RESID 60 (Y): C 176.551 176.551 174.650 1.901 RESID 60 (Y): CA 56.785 56.785 57.510 -0.725 RESID 60 (Y): CB 40.587 40.587 38.551 2.036 RESID 60 (Y): H 8.838 8.838 7.937 0.901 RESID 61 (S): N 113.454 113.454 115.463 -2.009 RESID 61 (S): C 172.093 172.093 173.066 -0.973 RESID 61 (S): CA 57.686 57.686 58.386 -0.700 RESID 61 (S): CB 64.641 64.641 65.324 -0.683 RESID 61 (S): H 8.869 8.869 8.476 0.393 RESID 62 (S): N 110.923 110.923 113.993 -3.070 RESID 62 (S): C 174.355 174.355 174.699 -0.344 RESID 62 (S): CA 56.928 56.928 56.623 0.305 RESID 62 (S): CB 67.154 67.154 66.598 0.556 RESID 62 (S): H 7.236 7.236 7.523 -0.287 RESID 63 (T): N 120.405 120.405 117.594 2.811 RESID 63 (T): C 175.543 175.543 176.140 -0.597 RESID 63 (T): CA 69.245 69.245 67.994 1.251 RESID 63 (T): CB 67.203 67.203 68.610 -1.407 RESID 63 (T): H 9.263 9.263 8.358 0.905 RESID 64 (E): N 119.002 119.002 121.017 -2.015 RESID 64 (E): C 178.754 178.754 178.331 0.423 RESID 64 (E): CA 60.437 60.437 60.121 0.316 RESID 64 (E): CB 29.466 29.466 29.347 0.119 RESID 64 (E): H 8.873 8.873 8.622 0.251 RESID 65 (E): N 114.467 114.467 119.401 -4.934 RESID 65 (E): CA 59.051 59.051 59.139 -0.088 RESID 65 (E): CB 31.338 31.338 29.578 1.760 RESID 65 (E): H 7.299 7.299 7.640 -0.341 RESID 66 (V): N 118.486 118.486 119.650 -1.164 RESID 66 (V): C 176.723 176.723 177.892 -1.169 RESID 66 (V): CA 66.018 66.018 66.047 -0.029 RESID 66 (V): CB 31.535 31.535 31.771 -0.236 RESID 66 (V): H 7.361 7.361 8.035 -0.674 RESID 67 (L): N 119.314 119.314 122.287 -2.973 RESID 67 (L): C 180.087 180.087 178.514 1.573 RESID 67 (L): CA 58.000 58.000 58.459 -0.459 RESID 67 (L): CB 41.941 41.941 42.072 -0.131 RESID 67 (L): H 8.154 8.154 8.178 -0.024 RESID 68 (V): N 117.110 117.110 118.195 -1.085 RESID 68 (V): C 179.736 179.736 177.179 2.557 RESID 68 (V): CA 66.193 66.193 65.656 0.537 RESID 68 (V): CB 32.196 32.196 31.727 0.469 RESID 68 (V): H 7.110 7.110 8.421 -1.311 RESID 69 (A): N 119.661 119.661 121.879 -2.218 RESID 69 (A): C 181.653 181.653 178.665 2.988 RESID 69 (A): CA 55.080 55.080 54.552 0.528 RESID 69 (A): CB 20.080 20.080 17.289 2.791 RESID 69 (A): H 6.970 6.970 7.513 -0.543 RESID 70 (A): N 120.071 120.071 120.506 -0.435 RESID 70 (A): C 178.758 178.758 179.200 -0.442 RESID 70 (A): CA 55.103 55.103 55.204 -0.101 RESID 70 (A): CB 18.097 18.097 18.596 -0.499 RESID 70 (A): H 8.881 8.881 8.133 0.748 RESID 71 (K): N 112.889 112.889 115.779 -2.890 RESID 71 (K): C 177.551 177.551 178.329 -0.778 RESID 71 (K): CA 58.190 58.190 58.088 0.102 RESID 71 (K): CB 32.837 32.837 32.176 0.661 RESID 71 (K): H 7.124 7.124 7.663 -0.539 RESID 72 (K): N 114.633 114.633 119.639 -5.006 RESID 72 (K): C 176.789 176.789 177.236 -0.447 RESID 72 (K): CA 55.865 55.865 58.081 -2.216 RESID 72 (K): CB 33.407 33.407 33.444 -0.037 RESID 72 (K): H 7.150 7.150 7.582 -0.432 RESID 73 (I): N 120.045 120.045 121.639 -1.594 RESID 73 (I): C 176.494 176.494 174.755 1.739 RESID 73 (I): CA 63.029 63.029 61.823 1.206 RESID 73 (I): CB 37.347 37.347 36.806 0.541 RESID 73 (I): H 7.164 7.164 7.784 -0.620 RESID 74 (V): N 126.199 126.199 122.500 3.699 RESID 74 (V): C 174.021 174.021 174.386 -0.365 RESID 74 (V): CA 59.647 59.647 59.673 -0.026 RESID 74 (V): CB 33.973 33.973 34.002 -0.029 RESID 74 (V): H 8.174 8.174 7.707 0.467 RESID 75 (Q): N 123.009 123.009 123.625 -0.616 RESID 75 (Q): CA 55.478 55.478 54.998 0.480 RESID 75 (Q): CB 27.131 27.131 29.269 -2.138 RESID 75 (Q): H 7.569 7.569 6.996 0.573 RESID 76 (R): N 129.740 129.740 122.766 6.974 RESID 76 (R): C 178.628 178.628 176.407 2.221 RESID 76 (R): CA 57.917 57.917 55.856 2.061 RESID 76 (R): CB 29.779 29.779 30.944 -1.165 RESID 76 (R): H 9.670 9.670 8.660 1.010 RESID 77 (G): N 106.443 106.443 106.565 -0.122 RESID 77 (G): C 174.221 174.221 172.698 1.523 RESID 77 (G): CA 44.916 44.916 45.134 -0.218 RESID 77 (G): H 7.360 7.360 7.911 -0.551 RESID 78 (G): N 103.622 103.622 108.738 -5.116 RESID 78 (G): C 172.710 172.710 173.767 -1.057 RESID 78 (G): CA 46.986 46.986 43.894 3.092 RESID 78 (G): H 7.851 7.851 7.855 -0.004 RESID 79 (R): N 124.452 124.452 123.824 0.628 RESID 79 (R): C 174.484 174.484 176.214 -1.730 RESID 79 (R): CA 57.437 57.437 57.560 -0.123 RESID 79 (R): CB 30.338 30.338 31.028 -0.690 RESID 79 (R): H 9.952 9.952 8.996 0.956 RESID 80 (Q): N 113.887 113.887 115.878 -1.991 RESID 80 (Q): C 173.824 173.824 173.998 -0.174 RESID 80 (Q): CA 55.041 55.041 54.661 0.380 RESID 80 (Q): CB 35.655 35.655 33.840 1.815 RESID 80 (Q): H 7.411 7.411 7.944 -0.533 RESID 81 (T): N 117.791 117.791 119.429 -1.638 RESID 81 (T): C 175.393 175.393 173.546 1.847 RESID 81 (T): CA 62.222 62.222 62.483 -0.261 RESID 81 (T): CB 71.140 71.140 69.483 1.657 RESID 81 (T): H 11.198 11.198 8.655 2.543 RESID 82 (M): N 128.338 128.338 128.195 0.143 RESID 82 (M): C 175.011 175.011 175.921 -0.910 RESID 82 (M): CA 52.078 52.078 52.676 -0.598 RESID 82 (M): CB 29.146 29.146 33.224 -4.079 RESID 82 (M): H 8.679 8.679 9.232 -0.553 RESID 83 (T): N 120.032 120.032 121.205 -1.173 RESID 83 (T): C 175.014 175.014 175.702 -0.688 RESID 83 (T): CA 65.627 65.627 67.175 -1.548 RESID 83 (T): CB 69.254 69.254 68.897 0.357 RESID 83 (T): H 6.986 6.986 8.986 -2.000 RESID 84 (A): N 126.207 126.207 123.251 2.956 RESID 84 (A): C 179.500 179.500 179.050 0.450 RESID 84 (A): CA 56.069 56.069 54.910 1.159 RESID 84 (A): CB 16.730 16.730 18.087 -1.357 RESID 84 (A): H 10.069 10.069 8.334 1.735 RESID 85 (L): N 119.501 119.501 120.006 -0.505 RESID 85 (L): C 181.098 181.098 178.877 2.221 RESID 85 (L): CA 57.906 57.906 57.757 0.149 RESID 85 (L): CB 41.768 41.768 41.609 0.159 RESID 85 (L): H 8.166 8.166 7.370 0.796 RESID 86 (G): N 110.546 110.546 107.298 3.248 RESID 86 (G): C 174.135 174.135 175.982 -1.847 RESID 86 (G): CA 47.323 47.323 47.071 0.252 RESID 86 (G): H 8.720 8.720 7.797 0.923 RESID 87 (I): N 120.213 120.213 122.332 -2.119 RESID 87 (I): C 177.503 177.503 177.532 -0.029 RESID 87 (I): CA 66.253 66.253 65.603 0.650 RESID 87 (I): CB 38.911 38.911 37.764 1.147 RESID 87 (I): H 8.141 8.141 8.079 0.062 RESID 88 (D): N 118.326 118.326 119.860 -1.534 RESID 88 (D): C 178.751 178.751 178.687 0.064 RESID 88 (D): CA 57.569 57.569 57.911 -0.342 RESID 88 (D): CB 43.248 43.248 40.996 2.252 RESID 88 (D): H 8.512 8.512 8.412 0.100 RESID 89 (T): N 112.028 112.028 116.158 -4.130 RESID 89 (T): C 176.400 176.400 176.302 0.098 RESID 89 (T): CA 68.345 68.345 66.212 2.133 RESID 89 (T): CB 67.082 67.082 68.929 -1.847 RESID 89 (T): H 8.470 8.470 8.111 0.359 RESID 90 (A): N 124.209 124.209 123.922 0.287 RESID 90 (A): C 178.756 178.756 179.115 -0.359 RESID 90 (A): CA 56.016 56.016 55.141 0.875 RESID 90 (A): CB 19.009 19.009 18.362 0.647 RESID 90 (A): H 8.159 8.159 8.302 -0.143 RESID 91 (R): N 116.481 116.481 115.976 0.505 RESID 91 (R): C 177.990 177.990 177.950 0.040 RESID 91 (R): CA 60.729 60.729 58.718 2.011 RESID 91 (R): CB 29.918 29.918 30.152 -0.235 RESID 91 (R): H 8.479 8.479 8.085 0.394 RESID 92 (K): N 113.675 113.675 116.497 -2.822 RESID 92 (K): C 178.208 178.208 176.209 1.999 RESID 92 (K): CA 58.980 58.980 57.269 1.711 RESID 92 (K): CB 34.233 34.233 33.191 1.042 RESID 92 (K): H 8.073 8.073 7.545 0.528 RESID 93 (E): N 112.950 112.950 118.204 -5.254 RESID 93 (E): C 178.160 178.160 177.156 1.004 RESID 93 (E): CA 57.300 57.300 57.717 -0.417 RESID 93 (E): CB 33.059 33.059 31.305 1.754 RESID 93 (E): H 8.678 8.678 7.980 0.698 RESID 94 (A): N 119.150 119.150 124.014 -4.864 RESID 94 (A): C 177.262 177.262 179.141 -1.879 RESID 94 (A): CA 55.111 55.111 54.552 0.559 RESID 94 (A): CB 20.213 20.213 18.999 1.214 RESID 94 (A): H 8.529 8.529 7.729 0.800 RESID 95 (F): N 111.282 111.282 120.134 -8.852 RESID 95 (F): C 175.308 175.308 174.317 0.991 RESID 95 (F): CA 56.984 56.984 56.981 0.003 RESID 95 (F): CB 37.965 37.965 37.838 0.127 RESID 95 (F): H 6.981 6.981 8.296 -1.315 RESID 96 (T): N 106.274 106.274 111.572 -5.298 RESID 96 (T): CA 59.540 59.540 59.731 -0.191 RESID 96 (T): CB 71.910 71.910 72.064 -0.153 RESID 96 (T): H 6.842 6.842 7.428 -0.587 RESID 98 (A): C 179.284 179.284 178.988 0.296 RESID 98 (A): CA 55.021 55.021 54.074 0.947 RESID 98 (A): CB 18.656 18.656 18.406 0.250 RESID 99 (R): N 114.439 114.439 117.184 -2.745 RESID 99 (R): C 174.052 174.052 175.719 -1.667 RESID 99 (R): CA 56.715 56.715 54.281 2.434 RESID 99 (R): CB 30.274 30.274 30.499 -0.225 RESID 99 (R): H 7.061 7.061 7.714 -0.653 RESID 100 (G): N 101.608 101.608 105.861 -4.253 RESID 100 (G): C 174.164 174.164 173.623 0.541 RESID 100 (G): CA 45.710 45.710 44.717 0.993 RESID 100 (G): H 7.496 7.496 7.779 -0.283 RESID 101 (A): N 123.007 123.007 122.873 0.134 RESID 101 (A): C 177.955 177.955 177.071 0.884 RESID 101 (A): CA 53.120 53.120 50.962 2.158 RESID 101 (A): CB 18.525 18.525 20.192 -1.667 RESID 101 (A): H 7.691 7.691 7.767 -0.076 RESID 102 (R): N 124.837 124.837 122.685 2.152 RESID 102 (R): C 176.459 176.459 176.072 0.387 RESID 102 (R): CA 55.186 55.186 54.192 0.994 RESID 102 (R): CB 32.273 32.273 30.862 1.411 RESID 102 (R): H 9.456 9.456 9.508 -0.052 RESID 103 (R): N 123.729 123.729 125.907 -2.178 RESID 103 (R): CA 57.793 57.793 56.923 0.869 RESID 103 (R): CB 30.039 30.039 29.707 0.332 RESID 103 (R): H 8.520 8.520 8.753 -0.233 RESID 104 (G): N 108.061 108.061 112.995 -4.934 RESID 104 (G): CA 45.909 45.909 44.574 1.335 RESID 104 (G): H 8.345 8.345 8.924 -0.579 RESID 105 (V): N 118.807 118.807 120.457 -1.650 RESID 105 (V): C 176.102 176.102 175.376 0.726 RESID 105 (V): CA 61.805 61.805 60.859 0.946 RESID 105 (V): CB 31.820 31.820 33.529 -1.709 RESID 105 (V): H 7.298 7.298 7.457 -0.159 RESID 106 (K): N 127.841 127.841 123.862 3.979 RESID 106 (K): C 174.143 174.143 175.744 -1.601 RESID 106 (K): CA 57.647 57.647 57.065 0.582 RESID 106 (K): CB 33.387 33.387 32.260 1.127 RESID 106 (K): H 8.288 8.288 8.621 -0.333 RESID 107 (K): N 122.939 122.939 124.448 -1.509 RESID 107 (K): C 176.540 176.540 175.497 1.043 RESID 107 (K): CA 55.587 55.587 54.898 0.689 RESID 107 (K): CB 35.607 35.607 33.310 2.297 RESID 107 (K): H 8.401 8.401 8.365 0.036 RESID 108 (V): N 122.376 122.376 125.114 -2.738 RESID 108 (V): C 174.507 174.507 174.518 -0.011 RESID 108 (V): CA 60.011 60.011 60.283 -0.272 RESID 108 (V): CB 36.923 36.923 35.203 1.720 RESID 108 (V): H 8.940 8.940 8.788 0.152 RESID 109 (M): N 124.377 124.377 124.884 -0.507 RESID 109 (M): C 175.232 175.232 174.696 0.536 RESID 109 (M): CA 54.123 54.123 54.453 -0.330 RESID 109 (M): CB 39.360 39.360 35.798 3.562 RESID 109 (M): H 9.599 9.599 9.094 0.505 RESID 110 (V): N 123.296 123.296 124.805 -1.509 RESID 110 (V): CA 61.198 61.198 61.870 -0.672 RESID 110 (V): CB 34.175 34.175 33.225 0.950 RESID 110 (V): H 8.484 8.484 9.164 -0.680 RESID 111 (I): N 128.689 128.689 127.975 0.714 RESID 111 (I): C 173.965 173.965 174.569 -0.604 RESID 111 (I): CA 61.337 61.337 59.861 1.476 RESID 111 (I): CB 41.289 41.289 40.772 0.517 RESID 111 (I): H 9.330 9.330 8.676 0.654 RESID 112 (V): N 127.498 127.498 127.269 0.229 RESID 112 (V): C 174.932 174.932 174.467 0.465 RESID 112 (V): CA 60.642 60.642 59.714 0.928 RESID 112 (V): CB 33.190 33.190 34.242 -1.052 RESID 112 (V): H 8.376 8.376 8.402 -0.026 RESID 113 (T): N 116.756 116.756 122.020 -5.264 RESID 113 (T): C 170.881 170.881 173.715 -2.834 RESID 113 (T): CA 60.693 60.693 61.483 -0.790 RESID 113 (T): CB 67.772 67.772 72.012 -4.240 RESID 113 (T): H 8.521 8.521 8.793 -0.272 RESID 114 (D): N 122.719 122.719 122.188 0.531 RESID 114 (D): C 177.015 177.015 176.586 0.429 RESID 114 (D): CA 54.041 54.041 54.187 -0.145 RESID 114 (D): CB 42.671 42.671 41.713 0.958 RESID 114 (D): H 7.341 7.341 8.900 -1.559 RESID 115 (G): N 103.370 103.370 108.705 -5.335 RESID 115 (G): C 171.751 171.751 172.769 -1.018 RESID 115 (G): CA 46.670 46.670 45.084 1.586 RESID 115 (G): H 7.312 7.312 8.177 -0.865 RESID 116 (E): N 120.631 120.631 120.432 0.199 RESID 116 (E): C 175.037 175.037 174.921 0.116 RESID 116 (E): CA 54.252 54.252 56.076 -1.824 RESID 116 (E): CB 27.313 27.313 31.456 -4.143 RESID 116 (E): H 7.332 7.332 8.232 -0.900 RESID 117 (S): N 116.730 116.730 121.847 -5.117 RESID 117 (S): C 176.356 176.356 173.832 2.524 RESID 117 (S): CA 57.832 57.832 57.499 0.333 RESID 117 (S): CB 66.407 66.407 62.165 4.242 RESID 117 (S): H 7.964 7.964 8.476 -0.512 RESID 118 (H): N 115.543 115.543 120.784 -5.241 RESID 118 (H): C 176.602 176.602 175.177 1.425 RESID 118 (H): CA 59.291 59.291 59.246 0.045 RESID 118 (H): CB 32.819 32.819 30.357 2.462 RESID 118 (H): H 9.274 9.274 7.900 1.374 RESID 119 (D): N 120.197 120.197 116.722 3.475 RESID 119 (D): CA 52.565 52.565 52.827 -0.262 RESID 119 (D): CB 40.309 40.309 40.736 -0.428 RESID 119 (D): H 8.160 8.160 8.302 -0.142 RESID 120 (N): CA 56.154 56.154 54.708 1.446 RESID 120 (N): CB 38.139 38.139 38.086 0.053 RESID 121 (H): CA 58.471 58.471 60.003 -1.532 RESID 121 (H): CB 29.510 29.510 29.729 -0.219 RESID 122 (R): N 117.636 117.636 118.691 -1.055 RESID 122 (R): CA 55.611 55.611 58.539 -2.928 RESID 122 (R): CB 31.786 31.786 30.264 1.522 RESID 122 (R): H 7.299 7.299 9.341 -2.042 RESID 123 (L): N 119.507 119.507 122.298 -2.791 RESID 123 (L): CA 58.471 58.471 58.376 0.095 RESID 123 (L): CB 42.176 42.176 41.397 0.779 RESID 123 (L): H 7.065 7.065 7.692 -0.627 RESID 124 (K): N 116.723 116.723 117.628 -0.905 RESID 124 (K): CA 60.473 60.473 59.749 0.724 RESID 124 (K): CB 31.875 31.875 32.030 -0.155 RESID 124 (K): H 8.426 8.426 7.822 0.604 RESID 125 (K): N 119.329 119.329 120.267 -0.938 RESID 125 (K): CA 58.352 58.352 58.512 -0.160 RESID 125 (K): CB 31.484 31.484 32.111 -0.627 RESID 125 (K): H 7.746 7.746 7.293 0.453 RESID 126 (V): N 117.688 117.688 120.521 -2.833 RESID 126 (V): C 178.187 178.187 178.556 -0.369 RESID 126 (V): CA 66.142 66.142 66.696 -0.554 RESID 126 (V): CB 31.976 31.976 31.706 0.270 RESID 126 (V): H 7.450 7.450 8.552 -1.102 RESID 127 (I): N 120.125 120.125 120.541 -0.416 RESID 127 (I): C 178.008 178.008 177.721 0.287 RESID 127 (I): CA 63.283 63.283 64.687 -1.404 RESID 127 (I): CB 35.369 35.369 37.523 -2.154 RESID 127 (I): H 8.653 8.653 8.219 0.434 RESID 128 (Q): N 121.110 121.110 119.274 1.836 RESID 128 (Q): C 178.258 178.258 178.329 -0.071 RESID 128 (Q): CA 58.797 58.797 59.284 -0.487 RESID 128 (Q): CB 27.505 27.505 28.419 -0.914 RESID 128 (Q): H 8.009 8.009 7.897 0.112 RESID 129 (D): N 119.024 119.024 121.136 -2.112 RESID 129 (D): C 179.705 179.705 178.578 1.127 RESID 129 (D): CA 58.062 58.062 58.004 0.058 RESID 129 (D): CB 39.777 39.777 40.826 -1.049 RESID 129 (D): H 8.428 8.428 8.230 0.198 RESID 130 (C): N 115.536 115.536 117.844 -2.308 RESID 130 (C): C 176.824 176.824 176.143 0.681 RESID 130 (C): CA 64.211 64.211 63.308 0.903 RESID 130 (C): CB 27.770 27.770 27.520 0.251 RESID 130 (C): H 7.608 7.608 8.334 -0.726 RESID 131 (E): N 123.098 123.098 121.390 1.708 RESID 131 (E): C 180.904 180.904 177.973 2.931 RESID 131 (E): CA 59.010 59.010 59.292 -0.282 RESID 131 (E): CB 29.418 29.418 29.514 -0.096 RESID 131 (E): H 8.538 8.538 7.978 0.560 RESID 132 (D): N 121.058 121.058 118.734 2.324 RESID 132 (D): C 177.666 177.666 178.315 -0.649 RESID 132 (D): CA 57.002 57.002 56.523 0.479 RESID 132 (D): CB 40.439 40.439 41.021 -0.582 RESID 132 (D): H 8.844 8.844 7.770 1.074 RESID 133 (E): N 116.312 116.312 116.162 0.150 RESID 133 (E): C 174.841 174.841 175.930 -1.089 RESID 133 (E): CA 56.298 56.298 56.750 -0.452 RESID 133 (E): CB 30.266 30.266 30.067 0.200 RESID 133 (E): H 6.997 6.997 7.724 -0.727 RESID 134 (N): N 113.879 113.879 115.460 -1.581 RESID 134 (N): C 174.994 174.994 174.419 0.575 RESID 134 (N): CA 54.449 54.449 54.227 0.222 RESID 134 (N): CB 37.147 37.147 36.809 0.338 RESID 134 (N): H 8.069 8.069 7.808 0.261 RESID 135 (I): N 118.502 118.502 119.347 -0.845 RESID 135 (I): C 175.226 175.226 175.947 -0.721 RESID 135 (I): CA 61.286 61.286 62.065 -0.779 RESID 135 (I): CB 39.056 39.056 38.548 0.508 RESID 135 (I): H 7.583 7.583 8.112 -0.529 RESID 136 (Q): N 131.359 131.359 125.974 5.385 RESID 136 (Q): C 174.743 174.743 174.357 0.386 RESID 136 (Q): CA 56.088 56.088 55.084 1.004 RESID 136 (Q): CB 29.385 29.385 28.643 0.742 RESID 136 (Q): H 7.950 7.950 8.253 -0.303 RESID 137 (R): N 124.191 124.191 123.555 0.636 RESID 137 (R): C 175.598 175.598 175.052 0.546 RESID 137 (R): CA 54.853 54.853 54.736 0.117 RESID 137 (R): CB 31.120 31.120 33.151 -2.031 RESID 137 (R): H 9.182 9.182 8.325 0.857 RESID 138 (F): N 121.323 121.323 121.352 -0.029 RESID 138 (F): C 175.241 175.241 174.806 0.435 RESID 138 (F): CA 56.641 56.641 56.173 0.468 RESID 138 (F): CB 42.394 42.394 42.289 0.104 RESID 138 (F): H 9.214 9.214 8.460 0.754 RESID 139 (S): N 118.044 118.044 118.681 -0.637 RESID 139 (S): C 171.137 171.137 173.223 -2.086 RESID 139 (S): CA 55.777 55.777 57.695 -1.918 RESID 139 (S): CB 66.783 66.783 64.036 2.747 RESID 139 (S): H 9.601 9.601 8.648 0.953 RESID 140 (I): N 123.236 123.236 124.089 -0.853 RESID 140 (I): C 174.822 174.822 174.244 0.578 RESID 140 (I): CA 56.556 56.556 57.991 -1.435 RESID 140 (I): CB 37.629 37.629 38.677 -1.048 RESID 140 (I): H 9.066 9.066 8.689 0.377 RESID 141 (A): N 125.375 125.375 129.238 -3.863 RESID 141 (A): C 177.131 177.131 175.415 1.716 RESID 141 (A): CA 51.117 51.117 49.432 1.685 RESID 141 (A): CB 21.403 21.403 22.127 -0.724 RESID 141 (A): H 8.790 8.790 8.776 0.014 RESID 142 (I): N 123.744 123.744 124.899 -1.155 RESID 142 (I): C 174.758 174.758 173.831 0.927 RESID 142 (I): CA 58.193 58.193 59.997 -1.804 RESID 142 (I): CB 39.082 39.082 40.499 -1.417 RESID 142 (I): H 7.973 7.973 7.928 0.045 RESID 143 (L): N 123.041 123.041 125.137 -2.096 RESID 143 (L): CA 54.972 54.972 53.932 1.040 RESID 143 (L): CB 43.790 43.790 44.790 -1.000 RESID 143 (L): H 8.019 8.019 7.941 0.078 RESID 144 (G): N 108.993 108.993 105.123 3.870 RESID 144 (G): CA 46.239 46.239 43.883 2.356 RESID 144 (G): H 8.581 8.581 7.950 0.631 RESID 145 (S): N 114.953 114.953 113.603 1.350 RESID 145 (S): CA 58.614 58.614 59.032 -0.418 RESID 145 (S): CB 63.966 63.966 63.725 0.241 RESID 145 (S): H 8.589 8.589 8.320 0.269 RESID 146 (Y): N 117.249 117.249 124.194 -6.945 RESID 146 (Y): CA 56.684 56.684 58.048 -1.364 RESID 146 (Y): CB 39.174 39.174 37.044 2.130 RESID 146 (Y): H 7.476 7.476 7.964 -0.488 RESID 147 (N): CA 53.886 53.886 53.005 0.881 RESID 147 (N): CB 38.657 38.657 40.953 -2.296 RESID 148 (R): N 123.288 123.288 119.734 3.554 RESID 148 (R): CA 55.535 55.535 56.343 -0.808 RESID 148 (R): CB 30.764 30.764 30.759 0.005 RESID 148 (R): H 8.404 8.404 8.677 -0.273 RESID 149 (G): N 107.339 107.339 109.682 -2.343 RESID 149 (G): CA 45.929 45.929 44.284 1.645 RESID 149 (G): H 8.224 8.224 7.931 0.293 RESID 150 (N): N 119.090 119.090 119.593 -0.503 RESID 150 (N): C 175.341 175.341 175.610 -0.269 RESID 150 (N): CA 53.387 53.387 52.404 0.983 RESID 150 (N): CB 38.706 38.706 37.358 1.348 RESID 150 (N): H 8.309 8.309 8.617 -0.308 RESID 151 (L): N 121.177 121.177 119.898 1.279 RESID 151 (L): C 177.527 177.527 176.502 1.025 RESID 151 (L): CA 55.737 55.737 55.397 0.340 RESID 151 (L): CB 42.673 42.673 42.395 0.278 RESID 151 (L): H 7.929 7.929 7.584 0.345 RESID 152 (S): N 115.325 115.325 113.094 2.231 RESID 152 (S): C 175.354 175.354 174.864 0.490 RESID 152 (S): CA 57.739 57.739 58.521 -0.782 RESID 152 (S): CB 63.247 63.247 61.749 1.498 RESID 152 (S): H 8.185 8.185 8.087 0.098 RESID 153 (T): N 115.287 115.287 116.634 -1.347 RESID 153 (T): C 175.758 175.758 175.765 -0.007 RESID 153 (T): CA 63.577 63.577 66.019 -2.442 RESID 153 (T): CB 69.280 69.280 68.628 0.652 RESID 153 (T): H 8.134 8.134 8.449 -0.315 RESID 154 (E): N 121.501 121.501 121.566 -0.065 RESID 154 (E): C 178.589 178.589 178.294 0.295 RESID 154 (E): CA 59.978 59.978 58.800 1.178 RESID 154 (E): CB 29.348 29.348 28.428 0.920 RESID 154 (E): H 8.342 8.342 8.488 -0.146 RESID 155 (K): N 117.473 117.473 119.131 -1.658 RESID 155 (K): C 179.039 179.039 179.094 -0.055 RESID 155 (K): CA 58.776 58.776 58.252 0.524 RESID 155 (K): CB 31.843 31.843 31.998 -0.155 RESID 155 (K): H 7.752 7.752 7.473 0.279 RESID 156 (F): N 120.254 120.254 118.071 2.183 RESID 156 (F): C 178.765 178.765 177.915 0.850 RESID 156 (F): CA 57.339 57.339 58.980 -1.641 RESID 156 (F): CB 37.037 37.037 38.980 -1.944 RESID 156 (F): H 7.072 7.072 7.282 -0.210 RESID 157 (V): N 118.268 118.268 116.595 1.673 RESID 157 (V): C 177.861 177.861 177.500 0.361 RESID 157 (V): CA 67.455 67.455 64.992 2.463 RESID 157 (V): CB 31.863 31.863 31.371 0.492 RESID 157 (V): H 8.007 8.007 7.997 0.010 RESID 158 (E): N 117.100 117.100 120.871 -3.771 RESID 158 (E): C 179.377 179.377 178.328 1.049 RESID 158 (E): CA 59.491 59.491 59.574 -0.083 RESID 158 (E): CB 29.346 29.346 28.907 0.440 RESID 158 (E): H 7.875 7.875 8.401 -0.526 RESID 159 (E): N 119.959 119.959 117.783 2.176 RESID 159 (E): C 179.622 179.622 177.842 1.780 RESID 159 (E): CA 60.351 60.351 58.174 2.177 RESID 159 (E): CB 29.359 29.359 29.267 0.091 RESID 159 (E): H 7.746 7.746 7.839 -0.093 RESID 160 (I): N 119.530 119.530 119.914 -0.384 RESID 160 (I): C 180.262 180.262 177.851 2.411 RESID 160 (I): CA 66.305 66.305 62.917 3.388 RESID 160 (I): CB 39.319 39.319 38.567 0.752 RESID 160 (I): H 8.094 8.094 7.393 0.701 RESID 161 (K): N 121.437 121.437 121.539 -0.102 RESID 161 (K): C 178.518 178.518 178.642 -0.124 RESID 161 (K): CA 60.656 60.656 59.164 1.492 RESID 161 (K): CB 32.601 32.601 31.356 1.245 RESID 161 (K): H 8.500 8.500 8.279 0.221 RESID 162 (S): N 113.380 113.380 115.649 -2.269 RESID 162 (S): C 174.773 174.773 175.478 -0.705 RESID 162 (S): CA 61.208 61.208 61.080 0.128 RESID 162 (S): CB 62.725 62.725 62.574 0.151 RESID 162 (S): H 7.653 7.653 7.704 -0.051 RESID 163 (I): N 121.115 121.115 119.670 1.445 RESID 163 (I): C 175.371 175.371 175.925 -0.554 RESID 163 (I): CA 62.854 62.854 63.385 -0.531 RESID 163 (I): CB 39.637 39.637 38.150 1.487 RESID 163 (I): H 7.068 7.068 7.257 -0.189 RESID 164 (A): N 120.332 120.332 122.172 -1.840 RESID 164 (A): C 178.713 178.713 176.951 1.762 RESID 164 (A): CA 52.553 52.553 51.439 1.114 RESID 164 (A): CB 19.820 19.820 18.302 1.518 RESID 164 (A): H 6.801 6.801 7.566 -0.765 RESID 165 (S): N 120.959 120.959 119.876 1.083 RESID 165 (S): C 171.079 171.079 175.232 -4.153 RESID 165 (S): CA 61.464 61.464 59.813 1.651 RESID 165 (S): CB 61.858 61.858 63.657 -1.799 RESID 165 (S): H 8.656 8.656 8.380 0.276 RESID 166 (E): N 116.428 116.428 121.718 -5.290 RESID 166 (E): CA 54.147 54.147 53.877 0.270 RESID 166 (E): CB 30.057 30.057 29.298 0.759 RESID 166 (E): H 7.949 7.949 7.829 0.120 RESID 167 (P): CA 61.784 61.784 63.732 -1.948 RESID 167 (P): CB 34.469 34.469 31.944 2.525 RESID 168 (T): C 176.433 176.433 176.604 -0.171 RESID 168 (T): CA 67.606 67.606 65.863 1.743 RESID 168 (T): CB 69.086 69.086 68.821 0.265 RESID 169 (E): N 118.116 118.116 119.500 -1.384 RESID 169 (E): C 177.434 177.434 177.282 0.152 RESID 169 (E): CA 58.949 58.949 58.087 0.862 RESID 169 (E): CB 28.571 28.571 29.541 -0.970 RESID 169 (E): H 9.598 9.598 8.683 0.915 RESID 170 (K): N 114.965 114.965 113.919 1.046 RESID 170 (K): C 173.967 173.967 176.368 -2.401 RESID 170 (K): CA 56.221 56.221 56.429 -0.208 RESID 170 (K): CB 33.814 33.814 32.995 0.819 RESID 170 (K): H 7.300 7.300 7.567 -0.267 RESID 171 (H): N 112.017 112.017 116.778 -4.761 RESID 171 (H): C 171.860 171.860 173.077 -1.217 RESID 171 (H): CA 57.840 57.840 56.981 0.859 RESID 171 (H): CB 33.695 33.695 34.056 -0.361 RESID 171 (H): H 7.198 7.198 8.053 -0.855 RESID 172 (F): N 121.188 121.188 121.667 -0.479 RESID 172 (F): C 172.383 172.383 173.048 -0.665 RESID 172 (F): CA 55.210 55.210 56.037 -0.827 RESID 172 (F): CB 41.412 41.412 41.366 0.046 RESID 172 (F): H 7.342 7.342 8.506 -1.164 RESID 173 (F): N 120.855 120.855 123.472 -2.617 RESID 173 (F): C 173.751 173.751 172.706 1.045 RESID 173 (F): CA 55.895 55.895 55.522 0.373 RESID 173 (F): CB 45.217 45.217 40.654 4.563 RESID 173 (F): H 8.012 8.012 7.880 0.132 RESID 174 (N): N 118.624 118.624 117.923 0.701 RESID 174 (N): C 176.826 176.826 176.953 -0.127 RESID 174 (N): CA 53.298 53.298 52.470 0.828 RESID 174 (N): CB 40.549 40.549 39.954 0.595 RESID 174 (N): H 8.760 8.760 8.545 0.215 RESID 175 (V): N 122.779 122.779 122.266 0.513 RESID 175 (V): C 174.743 174.743 176.190 -1.447 RESID 175 (V): CA 64.542 64.542 65.329 -0.786 RESID 175 (V): CB 32.081 32.081 31.411 0.670 RESID 175 (V): H 8.349 8.349 8.134 0.215 RESID 176 (S): N 111.983 111.983 109.273 2.710 RESID 176 (S): C 174.583 174.583 173.883 0.700 RESID 176 (S): CA 57.972 57.972 58.798 -0.826 RESID 176 (S): CB 63.722 63.722 63.307 0.415 RESID 176 (S): H 7.933 7.933 7.939 -0.006 RESID 177 (D): N 122.321 122.321 122.474 -0.153 RESID 177 (D): C 178.008 178.008 175.730 2.278 RESID 177 (D): CA 54.315 54.315 53.027 1.288 RESID 177 (D): CB 41.687 41.687 41.801 -0.114 RESID 177 (D): H 7.696 7.696 7.472 0.224 RESID 178 (E): N 128.610 128.610 125.307 3.303 RESID 178 (E): C 177.787 177.787 177.293 0.494 RESID 178 (E): CA 59.124 59.124 57.242 1.882 RESID 178 (E): CB 29.724 29.724 29.051 0.673 RESID 178 (E): H 9.211 9.211 8.782 0.429 RESID 179 (L): N 117.532 117.532 120.561 -3.029 RESID 179 (L): C 178.646 178.646 177.499 1.147 RESID 179 (L): CA 55.075 55.075 55.866 -0.791 RESID 179 (L): CB 41.784 41.784 42.204 -0.420 RESID 179 (L): H 8.683 8.683 8.247 0.436 RESID 180 (A): N 123.387 123.387 122.096 1.291 RESID 180 (A): C 178.175 178.175 178.879 -0.704 RESID 180 (A): CA 55.957 55.957 54.444 1.513 RESID 180 (A): CB 19.321 19.321 17.581 1.740 RESID 180 (A): H 7.627 7.627 7.663 -0.036 RESID 181 (L): N 114.375 114.375 117.876 -3.501 RESID 181 (L): C 178.681 178.681 178.718 -0.037 RESID 181 (L): CA 58.132 58.132 57.262 0.870 RESID 181 (L): CB 41.138 41.138 41.442 -0.304 RESID 181 (L): H 7.638 7.638 7.437 0.201 RESID 182 (V): N 113.683 113.683 118.734 -5.051 RESID 182 (V): C 178.401 178.401 177.617 0.784 RESID 182 (V): CA 65.175 65.175 66.391 -1.216 RESID 182 (V): CB 31.975 31.975 31.399 0.576 RESID 182 (V): H 7.448 7.448 7.627 -0.179 RESID 183 (T): N 116.081 116.081 117.625 -1.544 RESID 183 (T): C 176.701 176.701 176.643 0.058 RESID 183 (T): CA 66.999 66.999 66.737 0.262 RESID 183 (T): CB 67.885 67.885 68.545 -0.660 RESID 183 (T): H 7.527 7.527 7.473 0.054 RESID 184 (I): N 124.157 124.157 122.191 1.966 RESID 184 (I): C 177.072 177.072 176.839 0.233 RESID 184 (I): CA 66.514 66.514 63.073 3.441 RESID 184 (I): CB 38.229 38.229 37.588 0.641 RESID 184 (I): H 8.406 8.406 8.014 0.392 RESID 185 (V): N 115.165 115.165 120.683 -5.518 RESID 185 (V): C 178.544 178.544 177.926 0.618 RESID 185 (V): CA 67.002 67.002 66.980 0.022 RESID 185 (V): CB 31.006 31.006 31.354 -0.348 RESID 185 (V): H 7.429 7.429 7.463 -0.034 RESID 186 (K): N 119.326 119.326 118.734 0.592 RESID 186 (K): C 179.109 179.109 178.714 0.395 RESID 186 (K): CA 59.496 59.496 59.161 0.335 RESID 186 (K): CB 32.866 32.866 32.005 0.861 RESID 186 (K): H 7.659 7.659 8.245 -0.586 RESID 187 (T): N 116.582 116.582 114.846 1.736 RESID 187 (T): C 177.056 177.056 176.896 0.160 RESID 187 (T): CA 66.358 66.358 65.510 0.848 RESID 187 (T): CB 69.105 69.105 69.068 0.037 RESID 187 (T): H 8.377 8.377 7.493 0.884 RESID 188 (L): N 121.469 121.469 120.459 1.010 RESID 188 (L): C 178.177 178.177 178.233 -0.056 RESID 188 (L): CA 57.524 57.524 56.377 1.147 RESID 188 (L): CB 42.316 42.316 41.846 0.470 RESID 188 (L): H 8.262 8.262 8.118 0.144 RESID 189 (G): N 104.655 104.655 105.145 -0.490 RESID 189 (G): C 174.400 174.400 174.925 -0.525 RESID 189 (G): CA 45.967 45.967 45.057 0.910 RESID 189 (G): H 7.898 7.898 7.606 0.292 RESID 190 (E): N 119.430 119.430 119.999 -0.569 RESID 190 (E): C 176.344 176.344 176.727 -0.383 RESID 190 (E): CA 56.871 56.871 54.937 1.934 RESID 190 (E): CB 30.653 30.653 31.023 -0.370 RESID 190 (E): H 7.630 7.630 7.475 0.155 RESID 191 (R): N 121.191 121.191 119.886 1.305 RESID 191 (R): C 175.205 175.205 176.555 -1.350 RESID 191 (R): CA 56.061 56.061 58.038 -1.977 RESID 191 (R): CB 30.856 30.856 30.442 0.415 RESID 191 (R): H 8.126 8.126 8.707 -0.581 N HA C CA CB H RESID 3 (Q): -3.788 ----- -0.209 1.314 1.400 0.070 RESID 4 (L): -0.550 ----- 0.030 -0.154 2.658 -1.085 RESID 5 (D): 3.077 ----- -2.156 0.226 0.124 0.253 RESID 6 (I): -1.622 ----- ----- 0.515 -1.919 -0.245 RESID 7 (V): -0.508 ----- ----- 0.575 -1.264 0.268 RESID 8 (I): -0.723 ----- ----- 1.621 -0.031 -0.547 RESID 9 (V): 0.955 ----- -1.073 0.204 -0.008 0.462 RESID 10 (L): -5.133 ----- -1.047 0.718 1.185 0.099 RESID 11 (D): 4.101 ----- -2.254 0.914 -0.542 -0.699 RESID 12 (G): 0.273 ----- 2.421 0.231 ----- 1.048 RESID 13 (S): 0.051 ----- -1.632 -1.324 -0.013 1.122 RESID 14 (N): -4.168 ----- -0.720 0.236 -1.177 -0.099 RESID 15 (S): -2.772 ----- 0.463 1.768 -1.149 0.728 RESID 16 (I): 4.854 ----- -0.494 -0.473 -4.359 0.157 RESID 17 (Y): -0.413 ----- ----- -0.779 4.904 -0.355 RESID 18 (P): ----- ----- -0.192 -0.749 0.794 ----- RESID 19 (W): -0.724 ----- -0.130 0.159 -0.011 0.004 RESID 20 (D): -7.759 ----- -0.055 -2.095 -0.245 -0.187 RESID 21 (S): -0.811 ----- -0.098 0.130 0.226 -0.300 RESID 22 (V): 1.355 ----- 0.277 0.925 -0.091 -0.204 RESID 23 (T): -3.849 ----- 1.103 -0.110 -0.325 -0.701 RESID 24 (A): -0.691 ----- 0.145 0.532 0.167 -0.285 RESID 25 (F): -2.337 ----- ----- -0.430 -0.353 -0.796 RESID 26 (L): -3.805 ----- ----- 0.012 1.851 -0.639 RESID 27 (N): -4.670 ----- ----- 0.524 2.366 -0.624 RESID 28 (D): -3.040 ----- ----- -0.777 -0.460 -0.446 RESID 29 (L): -3.016 ----- ----- -0.026 0.365 0.188 RESID 30 (L): -4.016 ----- -0.480 0.199 0.959 -0.452 RESID 31 (E): -3.690 ----- -0.538 -0.295 -0.275 -0.172 RESID 32 (R): -1.544 ----- -0.747 -1.229 -0.261 -0.401 RESID 33 (M): -2.898 ----- -0.155 0.840 3.487 0.069 RESID 34 (D): -3.321 ----- -1.408 -1.756 0.930 -0.090 RESID 35 (I): -2.049 ----- 0.959 -1.161 1.113 -0.779 RESID 36 (G): -0.424 ----- ----- 0.124 ----- 0.499 RESID 37 (P): ----- ----- 1.746 0.533 -0.145 ----- RESID 38 (K): -0.831 ----- 1.607 -1.587 0.201 0.167 RESID 39 (Q): 3.856 ----- 1.031 1.183 -2.524 -0.145 RESID 40 (T): 10.321 ----- -0.972 0.575 2.844 -0.155 RESID 41 (Q): 2.323 ----- 0.308 1.082 5.123 1.034 RESID 42 (V): -0.639 ----- -2.177 0.816 2.908 -0.049 RESID 43 (G): -2.874 ----- -0.587 0.009 ----- -0.004 RESID 44 (I): -9.147 ----- -0.983 -0.282 2.136 -0.516 RESID 45 (V): 0.146 ----- -1.117 -0.714 0.440 0.064 RESID 46 (Q): -2.084 ----- -0.324 0.576 -0.869 0.400 RESID 47 (Y): 3.647 ----- -1.350 -0.004 2.459 0.597 RESID 48 (G): -1.214 ----- -0.844 2.098 ----- -0.356 RESID 49 (E): 6.615 ----- -1.400 -0.266 1.072 0.645 RESID 50 (N): -2.135 ----- 1.074 -1.495 -1.088 -0.140 RESID 51 (V): -1.277 ----- -0.513 0.945 0.958 0.139 RESID 52 (T): -0.601 ----- 0.070 0.672 1.330 0.516 RESID 53 (H): 3.774 ----- 0.573 2.951 0.463 0.524 RESID 54 (E): 4.781 ----- 1.739 -0.302 -1.578 0.105 RESID 55 (F): -12.376 ----- 0.150 -0.056 0.709 -0.426 RESID 56 (N): -2.365 ----- ----- -0.392 -0.067 -0.493 RESID 57 (L): ----- ----- -2.761 0.035 1.895 ----- RESID 58 (N): -7.588 ----- 1.009 -3.449 0.440 -0.815 RESID 59 (K): 1.971 ----- -0.070 3.932 -0.026 0.221 RESID 60 (Y): -3.294 ----- 1.901 -0.725 2.036 0.901 RESID 61 (S): -2.009 ----- -0.973 -0.700 -0.683 0.393 RESID 62 (S): -3.070 ----- -0.344 0.305 0.556 -0.287 RESID 63 (T): 2.811 ----- -0.597 1.251 -1.407 0.905 RESID 64 (E): -2.015 ----- 0.423 0.316 0.119 0.251 RESID 65 (E): -4.934 ----- ----- -0.088 1.760 -0.341 RESID 66 (V): -1.164 ----- -1.169 -0.029 -0.236 -0.674 RESID 67 (L): -2.973 ----- 1.573 -0.459 -0.131 -0.024 RESID 68 (V): -1.085 ----- 2.557 0.537 0.469 -1.311 RESID 69 (A): -2.218 ----- 2.988 0.528 2.791 -0.543 RESID 70 (A): -0.435 ----- -0.442 -0.101 -0.499 0.748 RESID 71 (K): -2.890 ----- -0.778 0.102 0.661 -0.539 RESID 72 (K): -5.006 ----- -0.447 -2.216 -0.037 -0.432 RESID 73 (I): -1.594 ----- 1.739 1.206 0.541 -0.620 RESID 74 (V): 3.699 ----- -0.365 -0.026 -0.029 0.467 RESID 75 (Q): -0.616 ----- ----- 0.480 -2.138 0.573 RESID 76 (R): 6.974 ----- 2.221 2.061 -1.165 1.010 RESID 77 (G): -0.122 ----- 1.523 -0.218 ----- -0.551 RESID 78 (G): -5.116 ----- -1.057 3.092 ----- -0.004 RESID 79 (R): 0.628 ----- -1.730 -0.123 -0.690 0.956 RESID 80 (Q): -1.991 ----- -0.174 0.380 1.815 -0.533 RESID 81 (T): -1.638 ----- 1.847 -0.261 1.657 2.543 RESID 82 (M): 0.143 ----- -0.910 -0.598 -4.079 -0.553 RESID 83 (T): -1.173 ----- -0.688 -1.548 0.357 -2.000 RESID 84 (A): 2.956 ----- 0.450 1.159 -1.357 1.735 RESID 85 (L): -0.505 ----- 2.221 0.149 0.159 0.796 RESID 86 (G): 3.248 ----- -1.847 0.252 ----- 0.923 RESID 87 (I): -2.119 ----- -0.029 0.650 1.147 0.062 RESID 88 (D): -1.534 ----- 0.064 -0.342 2.252 0.100 RESID 89 (T): -4.130 ----- 0.098 2.133 -1.847 0.359 RESID 90 (A): 0.287 ----- -0.359 0.875 0.647 -0.143 RESID 91 (R): 0.505 ----- 0.040 2.011 -0.235 0.394 RESID 92 (K): -2.822 ----- 1.999 1.711 1.042 0.528 RESID 93 (E): -5.254 ----- 1.004 -0.417 1.754 0.698 RESID 94 (A): -4.864 ----- -1.879 0.559 1.214 0.800 RESID 95 (F): -8.852 ----- 0.991 0.003 0.127 -1.315 RESID 96 (T): -5.298 ----- ----- -0.191 -0.153 -0.587 RESID 98 (A): ----- ----- 0.296 0.947 0.250 ----- RESID 99 (R): -2.745 ----- -1.667 2.434 -0.225 -0.653 RESID 100 (G): -4.253 ----- 0.541 0.993 ----- -0.283 RESID 101 (A): 0.134 ----- 0.884 2.158 -1.667 -0.076 RESID 102 (R): 2.152 ----- 0.387 0.994 1.411 -0.052 RESID 103 (R): -2.178 ----- ----- 0.869 0.332 -0.233 RESID 104 (G): -4.934 ----- ----- 1.335 ----- -0.579 RESID 105 (V): -1.650 ----- 0.726 0.946 -1.709 -0.159 RESID 106 (K): 3.979 ----- -1.601 0.582 1.127 -0.333 RESID 107 (K): -1.509 ----- 1.043 0.689 2.297 0.036 RESID 108 (V): -2.738 ----- -0.011 -0.272 1.720 0.152 RESID 109 (M): -0.507 ----- 0.536 -0.330 3.562 0.505 RESID 110 (V): -1.509 ----- ----- -0.672 0.950 -0.680 RESID 111 (I): 0.714 ----- -0.604 1.476 0.517 0.654 RESID 112 (V): 0.229 ----- 0.465 0.928 -1.052 -0.026 RESID 113 (T): -5.264 ----- -2.834 -0.790 -4.240 -0.272 RESID 114 (D): 0.531 ----- 0.429 -0.145 0.958 -1.559 RESID 115 (G): -5.335 ----- -1.018 1.586 ----- -0.865 RESID 116 (E): 0.199 ----- 0.116 -1.824 -4.143 -0.900 RESID 117 (S): -5.117 ----- 2.524 0.333 4.242 -0.512 RESID 118 (H): -5.241 ----- 1.425 0.045 2.462 1.374 RESID 119 (D): 3.475 ----- ----- -0.262 -0.428 -0.142 RESID 120 (N): ----- ----- ----- 1.446 0.053 ----- RESID 121 (H): ----- ----- ----- -1.532 -0.219 ----- RESID 122 (R): -1.055 ----- ----- -2.928 1.522 -2.042 RESID 123 (L): -2.791 ----- ----- 0.095 0.779 -0.627 RESID 124 (K): -0.905 ----- ----- 0.724 -0.155 0.604 RESID 125 (K): -0.938 ----- ----- -0.160 -0.627 0.453 RESID 126 (V): -2.833 ----- -0.369 -0.554 0.270 -1.102 RESID 127 (I): -0.416 ----- 0.287 -1.404 -2.154 0.434 RESID 128 (Q): 1.836 ----- -0.071 -0.487 -0.914 0.112 RESID 129 (D): -2.112 ----- 1.127 0.058 -1.049 0.198 RESID 130 (C): -2.308 ----- 0.681 0.903 0.251 -0.726 RESID 131 (E): 1.708 ----- 2.931 -0.282 -0.096 0.560 RESID 132 (D): 2.324 ----- -0.649 0.479 -0.582 1.074 RESID 133 (E): 0.150 ----- -1.089 -0.452 0.200 -0.727 RESID 134 (N): -1.581 ----- 0.575 0.222 0.338 0.261 RESID 135 (I): -0.845 ----- -0.721 -0.779 0.508 -0.529 RESID 136 (Q): 5.385 ----- 0.386 1.004 0.742 -0.303 RESID 137 (R): 0.636 ----- 0.546 0.117 -2.031 0.857 RESID 138 (F): -0.029 ----- 0.435 0.468 0.104 0.754 RESID 139 (S): -0.637 ----- -2.086 -1.918 2.747 0.953 RESID 140 (I): -0.853 ----- 0.578 -1.435 -1.048 0.377 RESID 141 (A): -3.863 ----- 1.716 1.685 -0.724 0.014 RESID 142 (I): -1.155 ----- 0.927 -1.804 -1.417 0.045 RESID 143 (L): -2.096 ----- ----- 1.040 -1.000 0.078 RESID 144 (G): 3.870 ----- ----- 2.356 ----- 0.631 RESID 145 (S): 1.350 ----- ----- -0.418 0.241 0.269 RESID 146 (Y): -6.945 ----- ----- -1.364 2.130 -0.488 RESID 147 (N): ----- ----- ----- 0.881 -2.296 ----- RESID 148 (R): 3.554 ----- ----- -0.808 0.005 -0.273 RESID 149 (G): -2.343 ----- ----- 1.645 ----- 0.293 RESID 150 (N): -0.503 ----- -0.269 0.983 1.348 -0.308 RESID 151 (L): 1.279 ----- 1.025 0.340 0.278 0.345 RESID 152 (S): 2.231 ----- 0.490 -0.782 1.498 0.098 RESID 153 (T): -1.347 ----- -0.007 -2.442 0.652 -0.315 RESID 154 (E): -0.065 ----- 0.295 1.178 0.920 -0.146 RESID 155 (K): -1.658 ----- -0.055 0.524 -0.155 0.279 RESID 156 (F): 2.183 ----- 0.850 -1.641 -1.944 -0.210 RESID 157 (V): 1.673 ----- 0.361 2.463 0.492 0.010 RESID 158 (E): -3.771 ----- 1.049 -0.083 0.440 -0.526 RESID 159 (E): 2.176 ----- 1.780 2.177 0.091 -0.093 RESID 160 (I): -0.384 ----- 2.411 3.388 0.752 0.701 RESID 161 (K): -0.102 ----- -0.124 1.492 1.245 0.221 RESID 162 (S): -2.269 ----- -0.705 0.128 0.151 -0.051 RESID 163 (I): 1.445 ----- -0.554 -0.531 1.487 -0.189 RESID 164 (A): -1.840 ----- 1.762 1.114 1.518 -0.765 RESID 165 (S): 1.083 ----- -4.153 1.651 -1.799 0.276 RESID 166 (E): -5.290 ----- ----- 0.270 0.759 0.120 RESID 167 (P): ----- ----- ----- -1.948 2.525 ----- RESID 168 (T): ----- ----- -0.171 1.743 0.265 ----- RESID 169 (E): -1.384 ----- 0.152 0.862 -0.970 0.915 RESID 170 (K): 1.046 ----- -2.401 -0.208 0.819 -0.267 RESID 171 (H): -4.761 ----- -1.217 0.859 -0.361 -0.855 RESID 172 (F): -0.479 ----- -0.665 -0.827 0.046 -1.164 RESID 173 (F): -2.617 ----- 1.045 0.373 4.563 0.132 RESID 174 (N): 0.701 ----- -0.127 0.828 0.595 0.215 RESID 175 (V): 0.513 ----- -1.447 -0.786 0.670 0.215 RESID 176 (S): 2.710 ----- 0.700 -0.826 0.415 -0.006 RESID 177 (D): -0.153 ----- 2.278 1.288 -0.114 0.224 RESID 178 (E): 3.303 ----- 0.494 1.882 0.673 0.429 RESID 179 (L): -3.029 ----- 1.147 -0.791 -0.420 0.436 RESID 180 (A): 1.291 ----- -0.704 1.513 1.740 -0.036 RESID 181 (L): -3.501 ----- -0.037 0.870 -0.304 0.201 RESID 182 (V): -5.051 ----- 0.784 -1.216 0.576 -0.179 RESID 183 (T): -1.544 ----- 0.058 0.262 -0.660 0.054 RESID 184 (I): 1.966 ----- 0.233 3.441 0.641 0.392 RESID 185 (V): -5.518 ----- 0.618 0.022 -0.348 -0.034 RESID 186 (K): 0.592 ----- 0.395 0.335 0.861 -0.586 RESID 187 (T): 1.736 ----- 0.160 0.848 0.037 0.884 RESID 188 (L): 1.010 ----- -0.056 1.147 0.470 0.144 RESID 189 (G): -0.490 ----- -0.525 0.910 ----- 0.292 RESID 190 (E): -0.569 ----- -0.383 1.934 -0.370 0.155 RESID 191 (R): 1.305 ----- -1.350 -1.977 0.415 -0.581 DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 180 Average Difference: 1.031 +/- 3.119 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 156 Average Difference: -0.052 +/- 1.211 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 189 Average Difference: -0.257 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.537 ppm Count: 176 Average Difference: -0.320 +/- 1.508 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 180 Average Difference: 0.011 +/- 0.628 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.468 115.468 122.002 -6.534 RESID 2 (T): C 174.211 174.211 173.659 0.552 RESID 2 (T): CA 61.939 61.939 61.627 0.312 RESID 2 (T): CB 70.018 70.018 69.093 0.925 RESID 2 (T): H 8.002 8.002 8.773 -0.771 RESID 3 (Q): N 122.804 122.804 127.216 -4.412 RESID 3 (Q): C 174.443 174.443 174.333 0.110 RESID 3 (Q): CA 56.560 56.560 55.701 0.859 RESID 3 (Q): CB 30.049 30.049 30.029 0.020 RESID 3 (Q): H 8.225 8.225 8.674 -0.449 RESID 4 (L): N 120.941 120.941 120.836 0.105 RESID 4 (L): C 174.867 174.867 174.822 0.045 RESID 4 (L): CA 54.500 54.500 54.193 0.307 RESID 4 (L): CB 47.427 47.427 44.682 2.745 RESID 4 (L): H 6.832 6.832 8.242 -1.410 RESID 5 (D): N 125.936 125.936 121.792 4.144 RESID 5 (D): C 173.417 173.417 174.867 -1.450 RESID 5 (D): CA 54.607 54.607 54.477 0.130 RESID 5 (D): CB 42.393 42.393 41.468 0.925 RESID 5 (D): H 8.760 8.760 8.664 0.096 RESID 6 (I): N 122.489 122.489 124.529 -2.040 RESID 6 (I): CA 60.118 60.118 59.811 0.307 RESID 6 (I): CB 39.794 39.794 41.334 -1.540 RESID 6 (I): H 8.897 8.897 8.546 0.351 RESID 7 (V): N 124.979 124.979 126.600 -1.621 RESID 7 (V): CA 60.066 60.066 59.405 0.661 RESID 7 (V): CB 34.162 34.162 35.843 -1.681 RESID 7 (V): H 9.009 9.009 8.730 0.279 RESID 8 (I): N 127.861 127.861 127.587 0.274 RESID 8 (I): CA 59.841 59.841 58.347 1.494 RESID 8 (I): CB 38.016 38.016 38.414 -0.398 RESID 8 (I): H 8.758 8.758 9.221 -0.463 RESID 9 (V): N 129.205 129.205 128.455 0.750 RESID 9 (V): C 173.949 173.949 175.031 -1.082 RESID 9 (V): CA 61.475 61.475 61.272 0.203 RESID 9 (V): CB 32.396 32.396 32.352 0.044 RESID 9 (V): H 9.713 9.713 9.237 0.476 RESID 10 (L): N 123.753 123.753 127.967 -4.214 RESID 10 (L): C 174.175 174.175 174.646 -0.471 RESID 10 (L): CA 53.726 53.726 52.882 0.844 RESID 10 (L): CB 44.609 44.609 44.642 -0.033 RESID 10 (L): H 9.261 9.261 9.427 -0.166 RESID 11 (D): N 125.333 125.333 119.869 5.464 RESID 11 (D): C 174.405 174.405 176.806 -2.401 RESID 11 (D): CA 53.553 53.553 52.680 0.873 RESID 11 (D): CB 41.590 41.590 42.985 -1.395 RESID 11 (D): H 7.867 7.867 8.462 -0.595 RESID 12 (G): N 113.584 113.584 112.214 1.370 RESID 12 (G): C 176.010 176.010 174.771 1.239 RESID 12 (G): CA 44.714 44.714 44.259 0.455 RESID 12 (G): H 8.825 8.825 8.390 0.435 RESID 13 (S): N 114.408 114.408 117.083 -2.675 RESID 13 (S): C 173.728 173.728 174.963 -1.235 RESID 13 (S): CA 58.607 58.607 60.433 -1.826 RESID 13 (S): CB 64.366 64.366 63.931 0.435 RESID 13 (S): H 8.668 8.668 8.478 0.190 RESID 14 (N): N 117.122 117.122 120.714 -3.592 RESID 14 (N): C 175.323 175.323 176.010 -0.687 RESID 14 (N): CA 55.132 55.132 55.024 0.108 RESID 14 (N): CB 37.735 37.735 38.809 -1.074 RESID 14 (N): H 8.800 8.800 8.954 -0.154 RESID 15 (S): N 109.840 109.840 112.531 -2.691 RESID 15 (S): C 175.252 175.252 174.768 0.484 RESID 15 (S): CA 60.352 60.352 59.064 1.288 RESID 15 (S): CB 62.281 62.281 63.475 -1.194 RESID 15 (S): H 8.949 8.949 8.105 0.844 RESID 16 (I): N 125.955 125.955 122.886 3.069 RESID 16 (I): C 175.772 175.772 175.596 0.176 RESID 16 (I): CA 59.419 59.419 59.832 -0.413 RESID 16 (I): CB 34.858 34.858 38.653 -3.795 RESID 16 (I): H 7.463 7.463 7.237 0.226 RESID 17 (Y): N 125.148 125.148 125.721 -0.573 RESID 17 (Y): CA 55.534 55.534 55.305 0.229 RESID 17 (Y): CB 42.633 42.633 37.065 5.568 RESID 17 (Y): H 8.097 8.097 8.151 -0.054 RESID 18 (P): C 177.356 177.356 177.666 -0.310 RESID 18 (P): CA 62.705 62.705 63.559 -0.854 RESID 18 (P): CB 32.970 32.970 32.157 0.813 RESID 19 (W): N 125.777 125.777 126.849 -1.072 RESID 19 (W): C 177.067 177.067 177.554 -0.487 RESID 19 (W): CA 59.646 59.646 59.401 0.245 RESID 19 (W): CB 29.690 29.690 29.660 0.030 RESID 19 (W): H 9.064 9.064 9.038 0.026 RESID 20 (D): N 112.639 112.639 120.957 -8.318 RESID 20 (D): C 178.681 178.681 178.510 0.171 RESID 20 (D): CA 56.214 56.214 58.120 -1.906 RESID 20 (D): CB 40.384 40.384 40.953 -0.569 RESID 20 (D): H 8.476 8.476 8.676 -0.200 RESID 21 (S): N 113.464 113.464 114.951 -1.487 RESID 21 (S): C 176.264 176.264 176.642 -0.378 RESID 21 (S): CA 61.853 61.853 61.876 -0.023 RESID 21 (S): CB 63.207 63.207 63.211 -0.004 RESID 21 (S): H 7.436 7.436 7.788 -0.352 RESID 22 (V): N 123.136 123.136 121.848 1.288 RESID 22 (V): C 177.581 177.581 177.307 0.274 RESID 22 (V): CA 66.778 66.778 66.240 0.538 RESID 22 (V): CB 30.884 30.884 30.917 -0.033 RESID 22 (V): H 7.130 7.130 7.275 -0.145 RESID 23 (T): N 110.025 110.025 113.483 -3.458 RESID 23 (T): C 177.587 177.587 176.317 1.270 RESID 23 (T): CA 66.080 66.080 66.171 -0.091 RESID 23 (T): CB 68.089 68.089 68.398 -0.309 RESID 23 (T): H 7.637 7.637 8.295 -0.658 RESID 24 (A): N 123.457 123.457 124.221 -0.764 RESID 24 (A): C 178.927 178.927 178.959 -0.032 RESID 24 (A): CA 55.464 55.464 54.937 0.527 RESID 24 (A): CB 18.491 18.491 18.269 0.222 RESID 24 (A): H 7.768 7.768 7.762 0.006 RESID 25 (F): N 118.072 118.072 120.264 -2.192 RESID 25 (F): CA 61.317 61.317 61.374 -0.057 RESID 25 (F): CB 38.938 38.938 39.395 -0.457 RESID 25 (F): H 7.064 7.064 7.985 -0.921 RESID 26 (L): N 115.251 115.251 119.386 -4.135 RESID 26 (L): CA 57.703 57.703 57.537 0.166 RESID 26 (L): CB 42.305 42.305 40.467 1.838 RESID 26 (L): H 8.016 8.016 8.476 -0.460 RESID 27 (N): N 114.759 114.759 119.326 -4.567 RESID 27 (N): CA 57.523 57.523 56.957 0.566 RESID 27 (N): CB 40.709 40.709 38.332 2.377 RESID 27 (N): H 7.842 7.842 8.614 -0.772 RESID 28 (D): N 116.899 116.899 119.953 -3.054 RESID 28 (D): CA 56.609 56.609 57.264 -0.655 RESID 28 (D): CB 40.438 40.438 40.858 -0.420 RESID 28 (D): H 7.802 7.802 8.057 -0.255 RESID 29 (L): N 118.230 118.230 121.179 -2.949 RESID 29 (L): CA 57.824 57.824 57.742 0.082 RESID 29 (L): CB 42.013 42.013 41.767 0.246 RESID 29 (L): H 7.970 7.970 7.679 0.291 RESID 30 (L): N 114.781 114.781 118.302 -3.521 RESID 30 (L): C 178.917 178.917 179.023 -0.106 RESID 30 (L): CA 57.693 57.693 57.038 0.655 RESID 30 (L): CB 41.544 41.544 40.558 0.986 RESID 30 (L): H 8.000 8.000 8.320 -0.320 RESID 31 (E): N 113.705 113.705 117.275 -3.570 RESID 31 (E): C 177.554 177.554 178.094 -0.540 RESID 31 (E): CA 58.445 58.445 58.317 0.128 RESID 31 (E): CB 29.424 29.424 29.645 -0.221 RESID 31 (E): H 7.880 7.880 8.165 -0.285 RESID 32 (R): N 114.470 114.470 116.245 -1.775 RESID 32 (R): C 175.851 175.851 176.609 -0.758 RESID 32 (R): CA 55.549 55.549 56.535 -0.986 RESID 32 (R): CB 30.586 30.586 31.002 -0.416 RESID 32 (R): H 7.014 7.014 7.362 -0.348 RESID 33 (M): N 116.853 116.853 120.384 -3.531 RESID 33 (M): C 174.809 174.809 174.944 -0.135 RESID 33 (M): CA 54.694 54.694 55.963 -1.269 RESID 33 (M): CB 35.436 35.436 32.919 2.517 RESID 33 (M): H 7.528 7.528 7.472 0.056 RESID 34 (D): N 123.345 123.345 127.549 -4.204 RESID 34 (D): C 173.878 173.878 175.564 -1.686 RESID 34 (D): CA 53.172 53.172 54.036 -0.864 RESID 34 (D): CB 40.891 40.891 40.559 0.332 RESID 34 (D): H 8.784 8.784 8.732 0.052 RESID 35 (I): N 123.293 123.293 126.330 -3.037 RESID 35 (I): C 176.589 176.589 176.466 0.123 RESID 35 (I): CA 58.830 58.830 59.209 -0.379 RESID 35 (I): CB 38.073 38.073 35.575 2.498 RESID 35 (I): H 7.188 7.188 7.772 -0.584 RESID 36 (G): N 112.822 112.822 114.006 -1.184 RESID 36 (G): CA 45.744 45.744 44.671 1.073 RESID 36 (G): H 8.748 8.748 7.814 0.934 RESID 37 (P): C 178.427 178.427 177.193 1.234 RESID 37 (P): CA 64.849 64.849 65.172 -0.323 RESID 37 (P): CB 32.202 32.202 32.207 -0.005 RESID 38 (K): N 116.281 116.281 115.500 0.781 RESID 38 (K): C 176.306 176.306 176.081 0.225 RESID 38 (K): CA 54.664 54.664 55.928 -1.264 RESID 38 (K): CB 32.645 32.645 33.332 -0.687 RESID 38 (K): H 8.262 8.262 8.105 0.157 RESID 39 (Q): N 121.587 121.587 119.090 2.497 RESID 39 (Q): C 176.105 176.105 175.418 0.687 RESID 39 (Q): CA 55.448 55.448 55.670 -0.222 RESID 39 (Q): CB 29.540 29.540 29.834 -0.294 RESID 39 (Q): H 7.680 7.680 7.836 -0.156 RESID 40 (T): N 124.944 124.944 115.045 9.899 RESID 40 (T): C 172.592 172.592 173.409 -0.817 RESID 40 (T): CA 63.650 63.650 63.083 0.567 RESID 40 (T): CB 69.597 69.597 66.987 2.610 RESID 40 (T): H 8.525 8.525 8.617 -0.092 RESID 41 (Q): N 122.782 122.782 122.835 -0.053 RESID 41 (Q): C 174.312 174.312 174.258 0.054 RESID 41 (Q): CA 55.149 55.149 55.225 -0.076 RESID 41 (Q): CB 33.926 33.926 30.296 3.630 RESID 41 (Q): H 8.821 8.821 7.878 0.943 RESID 42 (V): N 118.560 118.560 123.857 -5.297 RESID 42 (V): C 173.505 173.505 175.307 -1.802 RESID 42 (V): CA 60.005 60.005 60.264 -0.259 RESID 42 (V): CB 36.835 36.835 34.104 2.731 RESID 42 (V): H 8.135 8.135 8.085 0.050 RESID 43 (G): N 110.800 110.800 114.174 -3.374 RESID 43 (G): C 172.196 172.196 172.493 -0.297 RESID 43 (G): CA 43.290 43.290 43.353 -0.063 RESID 43 (G): H 8.606 8.606 8.579 0.027 RESID 44 (I): N 115.225 115.225 123.650 -8.425 RESID 44 (I): C 174.136 174.136 175.217 -1.081 RESID 44 (I): CA 60.846 60.846 60.620 0.226 RESID 44 (I): CB 41.252 41.252 40.145 1.107 RESID 44 (I): H 7.361 7.361 8.017 -0.656 RESID 45 (V): N 126.880 126.880 125.644 1.236 RESID 45 (V): C 173.113 173.113 174.148 -1.035 RESID 45 (V): CA 59.832 59.832 60.513 -0.681 RESID 45 (V): CB 35.735 35.735 35.776 -0.041 RESID 45 (V): H 9.245 9.245 9.222 0.023 RESID 46 (Q): N 124.650 124.650 126.393 -1.743 RESID 46 (Q): C 173.879 173.879 174.537 -0.658 RESID 46 (Q): CA 53.759 53.759 53.337 0.422 RESID 46 (Q): CB 32.485 32.485 32.851 -0.366 RESID 46 (Q): H 9.333 9.333 9.208 0.125 RESID 47 (Y): N 123.588 123.588 123.510 0.078 RESID 47 (Y): C 172.762 172.762 173.981 -1.219 RESID 47 (Y): CA 55.419 55.419 55.464 -0.045 RESID 47 (Y): CB 44.504 44.504 41.507 2.997 RESID 47 (Y): H 9.300 9.300 8.811 0.489 RESID 48 (G): N 107.867 107.867 111.747 -3.880 RESID 48 (G): C 172.936 172.936 173.717 -0.781 RESID 48 (G): CA 48.040 48.040 45.919 2.121 RESID 48 (G): H 7.894 7.894 8.148 -0.254 RESID 49 (E): N 127.160 127.160 120.379 6.781 RESID 49 (E): C 174.960 174.960 176.246 -1.286 RESID 49 (E): CA 58.254 58.254 58.511 -0.258 RESID 49 (E): CB 30.943 30.943 29.867 1.075 RESID 49 (E): H 9.355 9.355 8.619 0.736 RESID 50 (N): N 112.730 112.730 114.446 -1.716 RESID 50 (N): C 174.229 174.229 173.132 1.097 RESID 50 (N): CA 50.806 50.806 52.319 -1.513 RESID 50 (N): CB 41.127 41.127 42.289 -1.162 RESID 50 (N): H 7.494 7.494 7.526 -0.032 RESID 51 (V): N 118.965 118.965 120.724 -1.759 RESID 51 (V): C 174.904 174.904 175.443 -0.539 RESID 51 (V): CA 62.730 62.730 61.790 0.940 RESID 51 (V): CB 34.034 34.034 32.582 1.452 RESID 51 (V): H 8.647 8.647 8.560 0.087 RESID 52 (T): N 122.865 122.865 124.348 -1.483 RESID 52 (T): C 173.383 173.383 173.298 0.085 RESID 52 (T): CA 61.809 61.809 61.786 0.023 RESID 52 (T): CB 71.943 71.943 69.413 2.530 RESID 52 (T): H 9.183 9.183 8.565 0.618 RESID 53 (H): N 126.441 126.441 123.724 2.717 RESID 53 (H): C 175.728 175.728 174.841 0.887 RESID 53 (H): CA 57.162 57.162 54.084 3.078 RESID 53 (H): CB 31.084 31.084 30.570 0.514 RESID 53 (H): H 8.995 8.995 8.489 0.506 RESID 54 (E): N 126.720 126.720 122.290 4.430 RESID 54 (E): C 178.106 178.106 176.622 1.484 RESID 54 (E): CA 57.886 57.886 58.663 -0.777 RESID 54 (E): CB 28.570 28.570 30.201 -1.631 RESID 54 (E): H 8.901 8.901 8.818 0.083 RESID 55 (F): N 106.460 106.460 118.632 -12.172 RESID 55 (F): C 174.320 174.320 174.574 -0.254 RESID 55 (F): CA 57.044 57.044 57.548 -0.504 RESID 55 (F): CB 40.763 40.763 39.321 1.442 RESID 55 (F): H 7.351 7.351 8.329 -0.978 RESID 56 (N): N 119.296 119.296 122.298 -3.002 RESID 56 (N): CA 52.079 52.079 52.552 -0.473 RESID 56 (N): CB 39.705 39.705 39.725 -0.020 RESID 56 (N): H 8.378 8.378 8.751 -0.373 RESID 57 (L): C 175.843 175.843 177.790 -1.947 RESID 57 (L): CA 58.498 58.498 57.899 0.599 RESID 57 (L): CB 43.994 43.994 42.410 1.584 RESID 58 (N): N 108.256 108.256 115.006 -6.750 RESID 58 (N): C 177.051 177.051 175.387 1.664 RESID 58 (N): CA 50.879 50.879 53.496 -2.617 RESID 58 (N): CB 38.911 38.911 37.988 0.923 RESID 58 (N): H 7.345 7.345 7.975 -0.630 RESID 59 (K): N 121.550 121.550 120.642 0.908 RESID 59 (K): C 176.380 176.380 176.358 0.022 RESID 59 (K): CA 59.241 59.241 55.407 3.834 RESID 59 (K): CB 32.863 32.863 33.179 -0.317 RESID 59 (K): H 7.793 7.793 7.709 0.084 RESID 60 (Y): N 115.388 115.388 118.746 -3.358 RESID 60 (Y): C 176.551 176.551 175.817 0.734 RESID 60 (Y): CA 56.785 56.785 57.038 -0.253 RESID 60 (Y): CB 40.587 40.587 38.578 2.010 RESID 60 (Y): H 8.838 8.838 7.889 0.949 RESID 61 (S): N 113.454 113.454 113.569 -0.115 RESID 61 (S): C 172.093 172.093 173.155 -1.062 RESID 61 (S): CA 57.686 57.686 58.182 -0.496 RESID 61 (S): CB 64.641 64.641 64.338 0.302 RESID 61 (S): H 8.869 8.869 8.362 0.507 RESID 62 (S): N 110.923 110.923 115.292 -4.369 RESID 62 (S): C 174.355 174.355 175.008 -0.653 RESID 62 (S): CA 56.928 56.928 56.492 0.437 RESID 62 (S): CB 67.154 67.154 66.867 0.287 RESID 62 (S): H 7.236 7.236 7.452 -0.215 RESID 63 (T): N 120.405 120.405 117.867 2.538 RESID 63 (T): C 175.543 175.543 176.135 -0.592 RESID 63 (T): CA 69.245 69.245 67.713 1.532 RESID 63 (T): CB 67.203 67.203 68.681 -1.478 RESID 63 (T): H 9.263 9.263 8.813 0.450 RESID 64 (E): N 119.002 119.002 121.948 -2.946 RESID 64 (E): C 178.754 178.754 178.146 0.608 RESID 64 (E): CA 60.437 60.437 59.985 0.452 RESID 64 (E): CB 29.466 29.466 29.306 0.160 RESID 64 (E): H 8.873 8.873 8.588 0.285 RESID 65 (E): N 114.467 114.467 119.284 -4.817 RESID 65 (E): CA 59.051 59.051 59.122 -0.071 RESID 65 (E): CB 31.338 31.338 29.670 1.668 RESID 65 (E): H 7.299 7.299 7.605 -0.306 RESID 66 (V): N 118.486 118.486 120.048 -1.562 RESID 66 (V): C 176.723 176.723 178.093 -1.370 RESID 66 (V): CA 66.018 66.018 66.469 -0.451 RESID 66 (V): CB 31.535 31.535 31.703 -0.168 RESID 66 (V): H 7.361 7.361 8.240 -0.879 RESID 67 (L): N 119.314 119.314 121.478 -2.164 RESID 67 (L): C 180.087 180.087 178.645 1.442 RESID 67 (L): CA 58.000 58.000 58.251 -0.251 RESID 67 (L): CB 41.941 41.941 42.168 -0.227 RESID 67 (L): H 8.154 8.154 8.219 -0.065 RESID 68 (V): N 117.110 117.110 118.532 -1.422 RESID 68 (V): C 179.736 179.736 177.220 2.516 RESID 68 (V): CA 66.193 66.193 65.521 0.672 RESID 68 (V): CB 32.196 32.196 31.755 0.441 RESID 68 (V): H 7.110 7.110 8.425 -1.315 RESID 69 (A): N 119.661 119.661 121.836 -2.175 RESID 69 (A): C 181.653 181.653 178.732 2.921 RESID 69 (A): CA 55.080 55.080 54.605 0.475 RESID 69 (A): CB 20.080 20.080 17.231 2.849 RESID 69 (A): H 6.970 6.970 7.912 -0.942 RESID 70 (A): N 120.071 120.071 120.317 -0.246 RESID 70 (A): C 178.758 178.758 179.192 -0.434 RESID 70 (A): CA 55.103 55.103 55.161 -0.058 RESID 70 (A): CB 18.097 18.097 18.607 -0.510 RESID 70 (A): H 8.881 8.881 7.811 1.070 RESID 71 (K): N 112.889 112.889 115.798 -2.909 RESID 71 (K): C 177.551 177.551 178.158 -0.607 RESID 71 (K): CA 58.190 58.190 57.971 0.219 RESID 71 (K): CB 32.837 32.837 32.153 0.684 RESID 71 (K): H 7.124 7.124 7.559 -0.435 RESID 72 (K): N 114.633 114.633 119.473 -4.840 RESID 72 (K): C 176.789 176.789 177.124 -0.335 RESID 72 (K): CA 55.865 55.865 58.004 -2.139 RESID 72 (K): CB 33.407 33.407 33.441 -0.034 RESID 72 (K): H 7.150 7.150 7.622 -0.472 RESID 73 (I): N 120.045 120.045 121.716 -1.671 RESID 73 (I): C 176.494 176.494 175.009 1.485 RESID 73 (I): CA 63.029 63.029 61.666 1.363 RESID 73 (I): CB 37.347 37.347 37.041 0.306 RESID 73 (I): H 7.164 7.164 7.682 -0.518 RESID 74 (V): N 126.199 126.199 122.350 3.849 RESID 74 (V): C 174.021 174.021 174.472 -0.451 RESID 74 (V): CA 59.647 59.647 59.789 -0.142 RESID 74 (V): CB 33.973 33.973 33.707 0.266 RESID 74 (V): H 8.174 8.174 7.687 0.487 RESID 75 (Q): N 123.009 123.009 123.340 -0.331 RESID 75 (Q): CA 55.478 55.478 55.085 0.393 RESID 75 (Q): CB 27.131 27.131 29.799 -2.668 RESID 75 (Q): H 7.569 7.569 7.219 0.350 RESID 76 (R): N 129.740 129.740 123.284 6.456 RESID 76 (R): C 178.628 178.628 176.728 1.900 RESID 76 (R): CA 57.917 57.917 55.744 2.173 RESID 76 (R): CB 29.779 29.779 31.072 -1.293 RESID 76 (R): H 9.670 9.670 8.426 1.244 RESID 77 (G): N 106.443 106.443 106.467 -0.024 RESID 77 (G): C 174.221 174.221 173.439 0.782 RESID 77 (G): CA 44.916 44.916 44.647 0.269 RESID 77 (G): H 7.360 7.360 8.205 -0.845 RESID 78 (G): N 103.622 103.622 109.355 -5.733 RESID 78 (G): C 172.710 172.710 173.105 -0.395 RESID 78 (G): CA 46.986 46.986 43.698 3.288 RESID 78 (G): H 7.851 7.851 8.266 -0.415 RESID 79 (R): N 124.452 124.452 120.215 4.237 RESID 79 (R): C 174.484 174.484 175.959 -1.475 RESID 79 (R): CA 57.437 57.437 55.919 1.518 RESID 79 (R): CB 30.338 30.338 32.112 -1.774 RESID 79 (R): H 9.952 9.952 9.322 0.630 RESID 80 (Q): N 113.887 113.887 119.086 -5.199 RESID 80 (Q): C 173.824 173.824 174.535 -0.711 RESID 80 (Q): CA 55.041 55.041 54.376 0.665 RESID 80 (Q): CB 35.655 35.655 32.232 3.423 RESID 80 (Q): H 7.411 7.411 8.241 -0.830 RESID 81 (T): N 117.791 117.791 119.222 -1.431 RESID 81 (T): C 175.393 175.393 172.890 2.503 RESID 81 (T): CA 62.222 62.222 61.739 0.483 RESID 81 (T): CB 71.140 71.140 69.795 1.345 RESID 81 (T): H 11.198 11.198 8.445 2.753 RESID 82 (M): N 128.338 128.338 127.954 0.384 RESID 82 (M): C 175.011 175.011 176.150 -1.139 RESID 82 (M): CA 52.078 52.078 53.250 -1.172 RESID 82 (M): CB 29.146 29.146 33.371 -4.225 RESID 82 (M): H 8.679 8.679 9.083 -0.404 RESID 83 (T): N 120.032 120.032 121.499 -1.467 RESID 83 (T): C 175.014 175.014 175.850 -0.836 RESID 83 (T): CA 65.627 65.627 67.097 -1.470 RESID 83 (T): CB 69.254 69.254 68.778 0.476 RESID 83 (T): H 6.986 6.986 8.477 -1.491 RESID 84 (A): N 126.207 126.207 123.404 2.803 RESID 84 (A): C 179.500 179.500 179.041 0.459 RESID 84 (A): CA 56.069 56.069 54.932 1.137 RESID 84 (A): CB 16.730 16.730 18.086 -1.356 RESID 84 (A): H 10.069 10.069 8.186 1.883 RESID 85 (L): N 119.501 119.501 119.741 -0.240 RESID 85 (L): C 181.098 181.098 179.054 2.044 RESID 85 (L): CA 57.906 57.906 57.630 0.276 RESID 85 (L): CB 41.768 41.768 41.754 0.014 RESID 85 (L): H 8.166 8.166 7.545 0.621 RESID 86 (G): N 110.546 110.546 107.910 2.636 RESID 86 (G): C 174.135 174.135 175.871 -1.736 RESID 86 (G): CA 47.323 47.323 47.259 0.064 RESID 86 (G): H 8.720 8.720 8.185 0.535 RESID 87 (I): N 120.213 120.213 122.096 -1.883 RESID 87 (I): C 177.503 177.503 177.253 0.250 RESID 87 (I): CA 66.253 66.253 65.353 0.900 RESID 87 (I): CB 38.911 38.911 37.736 1.175 RESID 87 (I): H 8.141 8.141 7.911 0.230 RESID 88 (D): N 118.326 118.326 119.894 -1.568 RESID 88 (D): C 178.751 178.751 178.647 0.104 RESID 88 (D): CA 57.569 57.569 57.581 -0.013 RESID 88 (D): CB 43.248 43.248 40.960 2.288 RESID 88 (D): H 8.512 8.512 8.430 0.082 RESID 89 (T): N 112.028 112.028 115.984 -3.956 RESID 89 (T): C 176.400 176.400 176.195 0.205 RESID 89 (T): CA 68.345 68.345 65.516 2.829 RESID 89 (T): CB 67.082 67.082 69.063 -1.981 RESID 89 (T): H 8.470 8.470 8.267 0.203 RESID 90 (A): N 124.209 124.209 124.963 -0.754 RESID 90 (A): C 178.756 178.756 179.028 -0.272 RESID 90 (A): CA 56.016 56.016 55.245 0.771 RESID 90 (A): CB 19.009 19.009 18.407 0.602 RESID 90 (A): H 8.159 8.159 8.238 -0.079 RESID 91 (R): N 116.481 116.481 115.836 0.645 RESID 91 (R): C 177.990 177.990 177.245 0.745 RESID 91 (R): CA 60.729 60.729 58.782 1.947 RESID 91 (R): CB 29.918 29.918 30.031 -0.113 RESID 91 (R): H 8.479 8.479 8.108 0.371 RESID 92 (K): N 113.675 113.675 116.298 -2.623 RESID 92 (K): C 178.208 178.208 176.854 1.354 RESID 92 (K): CA 58.980 58.980 57.594 1.386 RESID 92 (K): CB 34.233 34.233 32.884 1.349 RESID 92 (K): H 8.073 8.073 7.355 0.718 RESID 93 (E): N 112.950 112.950 118.934 -5.984 RESID 93 (E): C 178.160 178.160 177.994 0.166 RESID 93 (E): CA 57.300 57.300 58.003 -0.703 RESID 93 (E): CB 33.059 33.059 31.252 1.807 RESID 93 (E): H 8.678 8.678 8.142 0.536 RESID 94 (A): N 119.150 119.150 123.722 -4.572 RESID 94 (A): C 177.262 177.262 179.462 -2.200 RESID 94 (A): CA 55.111 55.111 54.528 0.583 RESID 94 (A): CB 20.213 20.213 18.943 1.270 RESID 94 (A): H 8.529 8.529 7.822 0.707 RESID 95 (F): N 111.282 111.282 118.775 -7.493 RESID 95 (F): C 175.308 175.308 174.696 0.612 RESID 95 (F): CA 56.984 56.984 58.177 -1.193 RESID 95 (F): CB 37.965 37.965 38.110 -0.145 RESID 95 (F): H 6.981 6.981 8.168 -1.187 RESID 96 (T): N 106.274 106.274 110.564 -4.290 RESID 96 (T): CA 59.540 59.540 59.659 -0.119 RESID 96 (T): CB 71.910 71.910 72.151 -0.241 RESID 96 (T): H 6.842 6.842 7.498 -0.656 RESID 98 (A): C 179.284 179.284 178.968 0.316 RESID 98 (A): CA 55.021 55.021 54.137 0.884 RESID 98 (A): CB 18.656 18.656 18.497 0.159 RESID 99 (R): N 114.439 114.439 117.285 -2.846 RESID 99 (R): C 174.052 174.052 175.742 -1.690 RESID 99 (R): CA 56.715 56.715 54.109 2.606 RESID 99 (R): CB 30.274 30.274 30.267 0.007 RESID 99 (R): H 7.061 7.061 7.844 -0.783 RESID 100 (G): N 101.608 101.608 105.884 -4.276 RESID 100 (G): C 174.164 174.164 174.067 0.097 RESID 100 (G): CA 45.710 45.710 44.758 0.952 RESID 100 (G): H 7.496 7.496 7.820 -0.324 RESID 101 (A): N 123.007 123.007 123.616 -0.609 RESID 101 (A): C 177.955 177.955 177.261 0.694 RESID 101 (A): CA 53.120 53.120 52.037 1.083 RESID 101 (A): CB 18.525 18.525 19.718 -1.193 RESID 101 (A): H 7.691 7.691 7.820 -0.129 RESID 102 (R): N 124.837 124.837 121.252 3.585 RESID 102 (R): C 176.459 176.459 175.844 0.615 RESID 102 (R): CA 55.186 55.186 53.997 1.189 RESID 102 (R): CB 32.273 32.273 31.402 0.870 RESID 102 (R): H 9.456 9.456 9.259 0.197 RESID 103 (R): N 123.729 123.729 124.399 -0.670 RESID 103 (R): CA 57.793 57.793 56.491 1.302 RESID 103 (R): CB 30.039 30.039 29.870 0.169 RESID 103 (R): H 8.520 8.520 8.715 -0.195 RESID 104 (G): N 108.061 108.061 112.874 -4.813 RESID 104 (G): CA 45.909 45.909 44.718 1.191 RESID 104 (G): H 8.345 8.345 8.815 -0.470 RESID 105 (V): N 118.807 118.807 117.886 0.921 RESID 105 (V): C 176.102 176.102 174.628 1.474 RESID 105 (V): CA 61.805 61.805 60.014 1.791 RESID 105 (V): CB 31.820 31.820 34.516 -2.696 RESID 105 (V): H 7.298 7.298 7.795 -0.497 RESID 106 (K): N 127.841 127.841 123.241 4.600 RESID 106 (K): C 174.143 174.143 175.728 -1.585 RESID 106 (K): CA 57.647 57.647 57.180 0.467 RESID 106 (K): CB 33.387 33.387 32.419 0.968 RESID 106 (K): H 8.288 8.288 8.590 -0.302 RESID 107 (K): N 122.939 122.939 124.687 -1.748 RESID 107 (K): C 176.540 176.540 175.435 1.105 RESID 107 (K): CA 55.587 55.587 55.169 0.418 RESID 107 (K): CB 35.607 35.607 33.418 2.189 RESID 107 (K): H 8.401 8.401 8.499 -0.098 RESID 108 (V): N 122.376 122.376 125.792 -3.416 RESID 108 (V): C 174.507 174.507 174.636 -0.129 RESID 108 (V): CA 60.011 60.011 60.641 -0.630 RESID 108 (V): CB 36.923 36.923 35.055 1.868 RESID 108 (V): H 8.940 8.940 9.385 -0.445 RESID 109 (M): N 124.377 124.377 126.313 -1.936 RESID 109 (M): C 175.232 175.232 174.848 0.384 RESID 109 (M): CA 54.123 54.123 54.632 -0.509 RESID 109 (M): CB 39.360 39.360 35.026 4.334 RESID 109 (M): H 9.599 9.599 9.287 0.312 RESID 110 (V): N 123.296 123.296 125.547 -2.251 RESID 110 (V): CA 61.198 61.198 61.661 -0.463 RESID 110 (V): CB 34.175 34.175 33.308 0.867 RESID 110 (V): H 8.484 8.484 9.319 -0.835 RESID 111 (I): N 128.689 128.689 126.701 1.988 RESID 111 (I): C 173.965 173.965 174.847 -0.882 RESID 111 (I): CA 61.337 61.337 59.279 2.058 RESID 111 (I): CB 41.289 41.289 41.359 -0.070 RESID 111 (I): H 9.330 9.330 9.289 0.041 RESID 112 (V): N 127.498 127.498 123.283 4.215 RESID 112 (V): C 174.932 174.932 175.613 -0.681 RESID 112 (V): CA 60.642 60.642 60.770 -0.128 RESID 112 (V): CB 33.190 33.190 33.883 -0.693 RESID 112 (V): H 8.376 8.376 8.302 0.074 RESID 113 (T): N 116.756 116.756 121.702 -4.946 RESID 113 (T): C 170.881 170.881 173.389 -2.508 RESID 113 (T): CA 60.693 60.693 62.247 -1.554 RESID 113 (T): CB 67.772 67.772 69.770 -1.998 RESID 113 (T): H 8.521 8.521 8.786 -0.265 RESID 114 (D): N 122.719 122.719 126.836 -4.117 RESID 114 (D): C 177.015 177.015 176.935 0.080 RESID 114 (D): CA 54.041 54.041 55.317 -1.276 RESID 114 (D): CB 42.671 42.671 41.806 0.865 RESID 114 (D): H 7.341 7.341 8.814 -1.473 RESID 115 (G): N 103.370 103.370 106.555 -3.185 RESID 115 (G): C 171.751 171.751 174.021 -2.270 RESID 115 (G): CA 46.670 46.670 45.031 1.639 RESID 115 (G): H 7.312 7.312 8.132 -0.820 RESID 116 (E): N 120.631 120.631 124.025 -3.394 RESID 116 (E): C 175.037 175.037 174.978 0.059 RESID 116 (E): CA 54.252 54.252 56.101 -1.849 RESID 116 (E): CB 27.313 27.313 28.936 -1.623 RESID 116 (E): H 7.332 7.332 8.722 -1.390 RESID 117 (S): N 116.730 116.730 117.972 -1.242 RESID 117 (S): C 176.356 176.356 174.203 2.153 RESID 117 (S): CA 57.832 57.832 57.873 -0.041 RESID 117 (S): CB 66.407 66.407 63.901 2.506 RESID 117 (S): H 7.964 7.964 8.130 -0.166 RESID 118 (H): N 115.543 115.543 120.499 -4.956 RESID 118 (H): C 176.602 176.602 174.935 1.667 RESID 118 (H): CA 59.291 59.291 55.243 4.048 RESID 118 (H): CB 32.819 32.819 28.443 4.376 RESID 118 (H): H 9.274 9.274 8.242 1.032 RESID 119 (D): N 120.197 120.197 121.076 -0.879 RESID 119 (D): CA 52.565 52.565 52.695 -0.130 RESID 119 (D): CB 40.309 40.309 40.416 -0.107 RESID 119 (D): H 8.160 8.160 7.487 0.673 RESID 120 (N): CA 56.154 56.154 55.178 0.976 RESID 120 (N): CB 38.139 38.139 37.873 0.266 RESID 121 (H): CA 58.471 58.471 59.794 -1.323 RESID 121 (H): CB 29.510 29.510 29.650 -0.140 RESID 122 (R): N 117.636 117.636 119.484 -1.848 RESID 122 (R): CA 55.611 55.611 58.603 -2.992 RESID 122 (R): CB 31.786 31.786 30.406 1.380 RESID 122 (R): H 7.299 7.299 7.574 -0.275 RESID 123 (L): N 119.507 119.507 121.615 -2.108 RESID 123 (L): CA 58.471 58.471 58.102 0.369 RESID 123 (L): CB 42.176 42.176 40.935 1.241 RESID 123 (L): H 7.065 7.065 7.592 -0.527 RESID 124 (K): N 116.723 116.723 118.148 -1.425 RESID 124 (K): CA 60.473 60.473 60.180 0.293 RESID 124 (K): CB 31.875 31.875 32.005 -0.130 RESID 124 (K): H 8.426 8.426 7.971 0.455 RESID 125 (K): N 119.329 119.329 119.270 0.059 RESID 125 (K): CA 58.352 58.352 58.762 -0.410 RESID 125 (K): CB 31.484 31.484 31.720 -0.236 RESID 125 (K): H 7.746 7.746 7.552 0.194 RESID 126 (V): N 117.688 117.688 120.201 -2.513 RESID 126 (V): C 178.187 178.187 178.404 -0.217 RESID 126 (V): CA 66.142 66.142 66.783 -0.641 RESID 126 (V): CB 31.976 31.976 31.806 0.170 RESID 126 (V): H 7.450 7.450 7.973 -0.523 RESID 127 (I): N 120.125 120.125 120.368 -0.243 RESID 127 (I): C 178.008 178.008 177.846 0.162 RESID 127 (I): CA 63.283 63.283 65.769 -2.486 RESID 127 (I): CB 35.369 35.369 37.425 -2.056 RESID 127 (I): H 8.653 8.653 8.385 0.268 RESID 128 (Q): N 121.110 121.110 119.466 1.644 RESID 128 (Q): C 178.258 178.258 178.368 -0.110 RESID 128 (Q): CA 58.797 58.797 59.606 -0.809 RESID 128 (Q): CB 27.505 27.505 28.463 -0.958 RESID 128 (Q): H 8.009 8.009 8.101 -0.092 RESID 129 (D): N 119.024 119.024 120.051 -1.027 RESID 129 (D): C 179.705 179.705 178.549 1.156 RESID 129 (D): CA 58.062 58.062 58.276 -0.214 RESID 129 (D): CB 39.777 39.777 40.917 -1.140 RESID 129 (D): H 8.428 8.428 8.045 0.383 RESID 130 (C): N 115.536 115.536 118.177 -2.641 RESID 130 (C): C 176.824 176.824 176.203 0.621 RESID 130 (C): CA 64.211 64.211 63.884 0.327 RESID 130 (C): CB 27.770 27.770 27.696 0.074 RESID 130 (C): H 7.608 7.608 8.460 -0.852 RESID 131 (E): N 123.098 123.098 120.945 2.153 RESID 131 (E): C 180.904 180.904 178.166 2.738 RESID 131 (E): CA 59.010 59.010 59.007 0.003 RESID 131 (E): CB 29.418 29.418 29.612 -0.194 RESID 131 (E): H 8.538 8.538 8.377 0.161 RESID 132 (D): N 121.058 121.058 119.990 1.068 RESID 132 (D): C 177.666 177.666 178.031 -0.365 RESID 132 (D): CA 57.002 57.002 56.560 0.442 RESID 132 (D): CB 40.439 40.439 40.935 -0.496 RESID 132 (D): H 8.844 8.844 8.076 0.768 RESID 133 (E): N 116.312 116.312 117.550 -1.238 RESID 133 (E): C 174.841 174.841 175.615 -0.774 RESID 133 (E): CA 56.298 56.298 56.126 0.172 RESID 133 (E): CB 30.266 30.266 30.204 0.062 RESID 133 (E): H 6.997 6.997 7.918 -0.921 RESID 134 (N): N 113.879 113.879 114.893 -1.014 RESID 134 (N): C 174.994 174.994 173.824 1.170 RESID 134 (N): CA 54.449 54.449 54.333 0.116 RESID 134 (N): CB 37.147 37.147 36.734 0.413 RESID 134 (N): H 8.069 8.069 7.507 0.562 RESID 135 (I): N 118.502 118.502 119.415 -0.913 RESID 135 (I): C 175.226 175.226 175.253 -0.027 RESID 135 (I): CA 61.286 61.286 60.833 0.453 RESID 135 (I): CB 39.056 39.056 39.518 -0.462 RESID 135 (I): H 7.583 7.583 8.630 -1.047 RESID 136 (Q): N 131.359 131.359 125.666 5.693 RESID 136 (Q): C 174.743 174.743 174.770 -0.027 RESID 136 (Q): CA 56.088 56.088 54.701 1.387 RESID 136 (Q): CB 29.385 29.385 29.908 -0.523 RESID 136 (Q): H 7.950 7.950 8.310 -0.360 RESID 137 (R): N 124.191 124.191 123.392 0.799 RESID 137 (R): C 175.598 175.598 174.906 0.692 RESID 137 (R): CA 54.853 54.853 54.789 0.064 RESID 137 (R): CB 31.120 31.120 32.475 -1.355 RESID 137 (R): H 9.182 9.182 8.173 1.009 RESID 138 (F): N 121.323 121.323 123.159 -1.836 RESID 138 (F): C 175.241 175.241 174.581 0.660 RESID 138 (F): CA 56.641 56.641 56.435 0.206 RESID 138 (F): CB 42.394 42.394 42.986 -0.592 RESID 138 (F): H 9.214 9.214 8.911 0.303 RESID 139 (S): N 118.044 118.044 117.757 0.287 RESID 139 (S): C 171.137 171.137 173.221 -2.084 RESID 139 (S): CA 55.777 55.777 56.880 -1.103 RESID 139 (S): CB 66.783 66.783 65.261 1.522 RESID 139 (S): H 9.601 9.601 9.344 0.257 RESID 140 (I): N 123.236 123.236 121.998 1.238 RESID 140 (I): C 174.822 174.822 174.356 0.466 RESID 140 (I): CA 56.556 56.556 57.632 -1.076 RESID 140 (I): CB 37.629 37.629 37.816 -0.187 RESID 140 (I): H 9.066 9.066 8.383 0.683 RESID 141 (A): N 125.375 125.375 129.755 -4.380 RESID 141 (A): C 177.131 177.131 175.452 1.679 RESID 141 (A): CA 51.117 51.117 49.881 1.236 RESID 141 (A): CB 21.403 21.403 21.363 0.040 RESID 141 (A): H 8.790 8.790 8.589 0.201 RESID 142 (I): N 123.744 123.744 126.381 -2.637 RESID 142 (I): C 174.758 174.758 173.851 0.907 RESID 142 (I): CA 58.193 58.193 60.172 -1.979 RESID 142 (I): CB 39.082 39.082 39.575 -0.493 RESID 142 (I): H 7.973 7.973 7.798 0.175 RESID 143 (L): N 123.041 123.041 124.822 -1.781 RESID 143 (L): CA 54.972 54.972 54.069 0.903 RESID 143 (L): CB 43.790 43.790 44.468 -0.678 RESID 143 (L): H 8.019 8.019 7.953 0.066 RESID 144 (G): N 108.993 108.993 106.279 2.714 RESID 144 (G): CA 46.239 46.239 44.957 1.282 RESID 144 (G): H 8.581 8.581 8.275 0.306 RESID 145 (S): N 114.953 114.953 115.748 -0.795 RESID 145 (S): CA 58.614 58.614 58.007 0.607 RESID 145 (S): CB 63.966 63.966 63.188 0.778 RESID 145 (S): H 8.589 8.589 8.251 0.338 RESID 146 (Y): N 117.249 117.249 120.143 -2.894 RESID 146 (Y): CA 56.684 56.684 57.797 -1.113 RESID 146 (Y): CB 39.174 39.174 37.651 1.523 RESID 146 (Y): H 7.476 7.476 7.896 -0.420 RESID 147 (N): CA 53.886 53.886 53.962 -0.076 RESID 147 (N): CB 38.657 38.657 39.140 -0.483 RESID 148 (R): N 123.288 123.288 121.566 1.722 RESID 148 (R): CA 55.535 55.535 55.742 -0.207 RESID 148 (R): CB 30.764 30.764 30.233 0.531 RESID 148 (R): H 8.404 8.404 8.493 -0.089 RESID 149 (G): N 107.339 107.339 108.967 -1.628 RESID 149 (G): CA 45.929 45.929 44.221 1.708 RESID 149 (G): H 8.224 8.224 7.860 0.364 RESID 150 (N): N 119.090 119.090 119.610 -0.520 RESID 150 (N): C 175.341 175.341 175.376 -0.035 RESID 150 (N): CA 53.387 53.387 52.794 0.593 RESID 150 (N): CB 38.706 38.706 37.722 0.984 RESID 150 (N): H 8.309 8.309 8.569 -0.260 RESID 151 (L): N 121.177 121.177 121.581 -0.404 RESID 151 (L): C 177.527 177.527 176.691 0.836 RESID 151 (L): CA 55.737 55.737 54.674 1.063 RESID 151 (L): CB 42.673 42.673 42.656 0.017 RESID 151 (L): H 7.929 7.929 7.939 -0.010 RESID 152 (S): N 115.325 115.325 114.375 0.950 RESID 152 (S): C 175.354 175.354 175.986 -0.632 RESID 152 (S): CA 57.739 57.739 58.913 -1.174 RESID 152 (S): CB 63.247 63.247 62.109 1.138 RESID 152 (S): H 8.185 8.185 8.215 -0.030 RESID 153 (T): N 115.287 115.287 115.622 -0.335 RESID 153 (T): C 175.758 175.758 175.930 -0.172 RESID 153 (T): CA 63.577 63.577 65.692 -2.115 RESID 153 (T): CB 69.280 69.280 68.808 0.471 RESID 153 (T): H 8.134 8.134 8.705 -0.571 RESID 154 (E): N 121.501 121.501 119.888 1.613 RESID 154 (E): C 178.589 178.589 178.792 -0.203 RESID 154 (E): CA 59.978 59.978 58.790 1.188 RESID 154 (E): CB 29.348 29.348 28.401 0.947 RESID 154 (E): H 8.342 8.342 8.835 -0.493 RESID 155 (K): N 117.473 117.473 119.731 -2.258 RESID 155 (K): C 179.039 179.039 178.699 0.340 RESID 155 (K): CA 58.776 58.776 58.024 0.752 RESID 155 (K): CB 31.843 31.843 31.952 -0.109 RESID 155 (K): H 7.752 7.752 7.816 -0.064 RESID 156 (F): N 120.254 120.254 118.003 2.251 RESID 156 (F): C 178.765 178.765 178.105 0.660 RESID 156 (F): CA 57.339 57.339 60.603 -3.264 RESID 156 (F): CB 37.037 37.037 38.924 -1.887 RESID 156 (F): H 7.072 7.072 7.430 -0.358 RESID 157 (V): N 118.268 118.268 120.082 -1.814 RESID 157 (V): C 177.861 177.861 177.494 0.367 RESID 157 (V): CA 67.455 67.455 67.086 0.369 RESID 157 (V): CB 31.863 31.863 31.688 0.175 RESID 157 (V): H 8.007 8.007 7.988 0.019 RESID 158 (E): N 117.100 117.100 119.129 -2.029 RESID 158 (E): C 179.377 179.377 178.635 0.742 RESID 158 (E): CA 59.491 59.491 59.412 0.079 RESID 158 (E): CB 29.346 29.346 28.889 0.457 RESID 158 (E): H 7.875 7.875 8.145 -0.270 RESID 159 (E): N 119.959 119.959 119.084 0.875 RESID 159 (E): C 179.622 179.622 179.191 0.431 RESID 159 (E): CA 60.351 60.351 58.852 1.498 RESID 159 (E): CB 29.359 29.359 29.371 -0.012 RESID 159 (E): H 7.746 7.746 7.809 -0.063 RESID 160 (I): N 119.530 119.530 121.342 -1.812 RESID 160 (I): C 180.262 180.262 177.624 2.638 RESID 160 (I): CA 66.305 66.305 63.825 2.480 RESID 160 (I): CB 39.319 39.319 37.971 1.348 RESID 160 (I): H 8.094 8.094 7.283 0.811 RESID 161 (K): N 121.437 121.437 121.053 0.384 RESID 161 (K): C 178.518 178.518 178.491 0.027 RESID 161 (K): CA 60.656 60.656 59.298 1.358 RESID 161 (K): CB 32.601 32.601 31.366 1.235 RESID 161 (K): H 8.500 8.500 8.506 -0.006 RESID 162 (S): N 113.380 113.380 116.311 -2.931 RESID 162 (S): C 174.773 174.773 175.589 -0.816 RESID 162 (S): CA 61.208 61.208 61.411 -0.203 RESID 162 (S): CB 62.725 62.725 62.690 0.035 RESID 162 (S): H 7.653 7.653 7.750 -0.097 RESID 163 (I): N 121.115 121.115 119.626 1.489 RESID 163 (I): C 175.371 175.371 175.532 -0.161 RESID 163 (I): CA 62.854 62.854 63.722 -0.868 RESID 163 (I): CB 39.637 39.637 37.825 1.812 RESID 163 (I): H 7.068 7.068 7.356 -0.288 RESID 164 (A): N 120.332 120.332 121.342 -1.010 RESID 164 (A): C 178.713 178.713 177.231 1.482 RESID 164 (A): CA 52.553 52.553 51.088 1.465 RESID 164 (A): CB 19.820 19.820 18.380 1.440 RESID 164 (A): H 6.801 6.801 7.789 -0.988 RESID 165 (S): N 120.959 120.959 119.578 1.381 RESID 165 (S): C 171.079 171.079 175.142 -4.063 RESID 165 (S): CA 61.464 61.464 59.673 1.791 RESID 165 (S): CB 61.858 61.858 63.681 -1.823 RESID 165 (S): H 8.656 8.656 8.145 0.511 RESID 166 (E): N 116.428 116.428 121.607 -5.179 RESID 166 (E): CA 54.147 54.147 53.638 0.509 RESID 166 (E): CB 30.057 30.057 28.979 1.078 RESID 166 (E): H 7.949 7.949 7.819 0.130 RESID 167 (P): CA 61.784 61.784 63.752 -1.968 RESID 167 (P): CB 34.469 34.469 31.865 2.604 RESID 168 (T): C 176.433 176.433 176.362 0.071 RESID 168 (T): CA 67.606 67.606 65.665 1.941 RESID 168 (T): CB 69.086 69.086 68.861 0.225 RESID 169 (E): N 118.116 118.116 120.109 -1.993 RESID 169 (E): C 177.434 177.434 177.337 0.097 RESID 169 (E): CA 58.949 58.949 58.832 0.117 RESID 169 (E): CB 28.571 28.571 29.417 -0.846 RESID 169 (E): H 9.598 9.598 8.686 0.912 RESID 170 (K): N 114.965 114.965 114.067 0.898 RESID 170 (K): C 173.967 173.967 176.488 -2.521 RESID 170 (K): CA 56.221 56.221 56.173 0.048 RESID 170 (K): CB 33.814 33.814 32.499 1.315 RESID 170 (K): H 7.300 7.300 7.561 -0.261 RESID 171 (H): N 112.017 112.017 116.615 -4.598 RESID 171 (H): C 171.860 171.860 173.276 -1.416 RESID 171 (H): CA 57.840 57.840 57.141 0.699 RESID 171 (H): CB 33.695 33.695 34.025 -0.330 RESID 171 (H): H 7.198 7.198 8.110 -0.912 RESID 172 (F): N 121.188 121.188 121.338 -0.150 RESID 172 (F): C 172.383 172.383 173.614 -1.231 RESID 172 (F): CA 55.210 55.210 56.526 -1.316 RESID 172 (F): CB 41.412 41.412 42.302 -0.890 RESID 172 (F): H 7.342 7.342 8.598 -1.256 RESID 173 (F): N 120.855 120.855 122.331 -1.476 RESID 173 (F): C 173.751 173.751 172.798 0.953 RESID 173 (F): CA 55.895 55.895 55.943 -0.048 RESID 173 (F): CB 45.217 45.217 40.400 4.817 RESID 173 (F): H 8.012 8.012 8.222 -0.210 RESID 174 (N): N 118.624 118.624 118.311 0.313 RESID 174 (N): C 176.826 176.826 176.970 -0.144 RESID 174 (N): CA 53.298 53.298 52.073 1.225 RESID 174 (N): CB 40.549 40.549 39.359 1.190 RESID 174 (N): H 8.760 8.760 8.611 0.149 RESID 175 (V): N 122.779 122.779 122.012 0.767 RESID 175 (V): C 174.743 174.743 176.395 -1.652 RESID 175 (V): CA 64.542 64.542 65.375 -0.833 RESID 175 (V): CB 32.081 32.081 31.328 0.753 RESID 175 (V): H 8.349 8.349 8.336 0.013 RESID 176 (S): N 111.983 111.983 110.946 1.037 RESID 176 (S): C 174.583 174.583 174.329 0.254 RESID 176 (S): CA 57.972 57.972 58.730 -0.758 RESID 176 (S): CB 63.722 63.722 63.218 0.505 RESID 176 (S): H 7.933 7.933 8.049 -0.116 RESID 177 (D): N 122.321 122.321 122.252 0.069 RESID 177 (D): C 178.008 178.008 175.782 2.226 RESID 177 (D): CA 54.315 54.315 53.801 0.514 RESID 177 (D): CB 41.687 41.687 42.337 -0.651 RESID 177 (D): H 7.696 7.696 7.694 0.002 RESID 178 (E): N 128.610 128.610 125.362 3.248 RESID 178 (E): C 177.787 177.787 177.380 0.407 RESID 178 (E): CA 59.124 59.124 57.646 1.478 RESID 178 (E): CB 29.724 29.724 29.875 -0.151 RESID 178 (E): H 9.211 9.211 8.817 0.394 RESID 179 (L): N 117.532 117.532 122.394 -4.862 RESID 179 (L): C 178.646 178.646 178.127 0.519 RESID 179 (L): CA 55.075 55.075 56.930 -1.855 RESID 179 (L): CB 41.784 41.784 41.766 0.019 RESID 179 (L): H 8.683 8.683 7.684 0.999 RESID 180 (A): N 123.387 123.387 122.171 1.216 RESID 180 (A): C 178.175 178.175 179.319 -1.144 RESID 180 (A): CA 55.957 55.957 54.546 1.411 RESID 180 (A): CB 19.321 19.321 17.745 1.576 RESID 180 (A): H 7.627 7.627 8.867 -1.240 RESID 181 (L): N 114.375 114.375 117.827 -3.452 RESID 181 (L): C 178.681 178.681 178.713 -0.032 RESID 181 (L): CA 58.132 58.132 57.407 0.725 RESID 181 (L): CB 41.138 41.138 41.432 -0.294 RESID 181 (L): H 7.638 7.638 7.883 -0.245 RESID 182 (V): N 113.683 113.683 118.500 -4.817 RESID 182 (V): C 178.401 178.401 177.765 0.636 RESID 182 (V): CA 65.175 65.175 66.339 -1.164 RESID 182 (V): CB 31.975 31.975 31.381 0.594 RESID 182 (V): H 7.448 7.448 7.527 -0.079 RESID 183 (T): N 116.081 116.081 117.337 -1.256 RESID 183 (T): C 176.701 176.701 176.756 -0.055 RESID 183 (T): CA 66.999 66.999 66.496 0.503 RESID 183 (T): CB 67.885 67.885 68.485 -0.600 RESID 183 (T): H 7.527 7.527 7.455 0.072 RESID 184 (I): N 124.157 124.157 122.305 1.852 RESID 184 (I): C 177.072 177.072 177.822 -0.750 RESID 184 (I): CA 66.514 66.514 62.406 4.108 RESID 184 (I): CB 38.229 38.229 35.897 2.332 RESID 184 (I): H 8.406 8.406 7.946 0.460 RESID 185 (V): N 115.165 115.165 120.395 -5.230 RESID 185 (V): C 178.544 178.544 178.262 0.282 RESID 185 (V): CA 67.002 67.002 66.866 0.136 RESID 185 (V): CB 31.006 31.006 31.146 -0.140 RESID 185 (V): H 7.429 7.429 7.832 -0.403 RESID 186 (K): N 119.326 119.326 118.435 0.891 RESID 186 (K): C 179.109 179.109 178.592 0.517 RESID 186 (K): CA 59.496 59.496 59.179 0.317 RESID 186 (K): CB 32.866 32.866 31.946 0.920 RESID 186 (K): H 7.659 7.659 8.002 -0.343 RESID 187 (T): N 116.582 116.582 115.215 1.367 RESID 187 (T): C 177.056 177.056 177.025 0.031 RESID 187 (T): CA 66.358 66.358 65.379 0.980 RESID 187 (T): CB 69.105 69.105 69.014 0.090 RESID 187 (T): H 8.377 8.377 7.335 1.042 RESID 188 (L): N 121.469 121.469 121.805 -0.336 RESID 188 (L): C 178.177 178.177 178.382 -0.205 RESID 188 (L): CA 57.524 57.524 56.956 0.568 RESID 188 (L): CB 42.316 42.316 41.380 0.936 RESID 188 (L): H 8.262 8.262 8.556 -0.294 RESID 189 (G): N 104.655 104.655 104.728 -0.073 RESID 189 (G): C 174.400 174.400 175.041 -0.641 RESID 189 (G): CA 45.967 45.967 45.052 0.915 RESID 189 (G): H 7.898 7.898 7.751 0.147 RESID 190 (E): N 119.430 119.430 120.789 -1.359 RESID 190 (E): C 176.344 176.344 177.517 -1.173 RESID 190 (E): CA 56.871 56.871 55.557 1.314 RESID 190 (E): CB 30.653 30.653 30.929 -0.276 RESID 190 (E): H 7.630 7.630 7.510 0.120 RESID 191 (R): N 121.191 121.191 118.353 2.838 RESID 191 (R): C 175.205 175.205 176.083 -0.878 RESID 191 (R): CA 56.061 56.061 57.501 -1.440 RESID 191 (R): CB 30.856 30.856 30.915 -0.059 RESID 191 (R): H 8.126 8.126 8.745 -0.619 N HA C CA CB H RESID 3 (Q): -4.412 ----- 0.110 0.859 0.020 -0.449 RESID 4 (L): 0.105 ----- 0.045 0.307 2.745 -1.410 RESID 5 (D): 4.144 ----- -1.450 0.130 0.925 0.096 RESID 6 (I): -2.040 ----- ----- 0.307 -1.540 0.351 RESID 7 (V): -1.621 ----- ----- 0.661 -1.681 0.279 RESID 8 (I): 0.274 ----- ----- 1.494 -0.398 -0.463 RESID 9 (V): 0.750 ----- -1.082 0.203 0.044 0.476 RESID 10 (L): -4.214 ----- -0.471 0.844 -0.033 -0.166 RESID 11 (D): 5.464 ----- -2.401 0.873 -1.395 -0.595 RESID 12 (G): 1.370 ----- 1.239 0.455 ----- 0.435 RESID 13 (S): -2.675 ----- -1.235 -1.826 0.435 0.190 RESID 14 (N): -3.592 ----- -0.687 0.108 -1.074 -0.154 RESID 15 (S): -2.691 ----- 0.484 1.288 -1.194 0.844 RESID 16 (I): 3.069 ----- 0.176 -0.413 -3.795 0.226 RESID 17 (Y): -0.573 ----- ----- 0.229 5.568 -0.054 RESID 18 (P): ----- ----- -0.310 -0.854 0.813 ----- RESID 19 (W): -1.072 ----- -0.487 0.245 0.030 0.026 RESID 20 (D): -8.318 ----- 0.171 -1.906 -0.569 -0.200 RESID 21 (S): -1.487 ----- -0.378 -0.023 -0.004 -0.352 RESID 22 (V): 1.288 ----- 0.274 0.538 -0.033 -0.145 RESID 23 (T): -3.458 ----- 1.270 -0.091 -0.309 -0.658 RESID 24 (A): -0.764 ----- -0.032 0.527 0.222 0.006 RESID 25 (F): -2.192 ----- ----- -0.057 -0.457 -0.921 RESID 26 (L): -4.135 ----- ----- 0.166 1.838 -0.460 RESID 27 (N): -4.567 ----- ----- 0.566 2.377 -0.772 RESID 28 (D): -3.054 ----- ----- -0.655 -0.420 -0.255 RESID 29 (L): -2.949 ----- ----- 0.082 0.246 0.291 RESID 30 (L): -3.521 ----- -0.106 0.655 0.986 -0.320 RESID 31 (E): -3.570 ----- -0.540 0.128 -0.221 -0.285 RESID 32 (R): -1.775 ----- -0.758 -0.986 -0.416 -0.348 RESID 33 (M): -3.531 ----- -0.135 -1.269 2.517 0.056 RESID 34 (D): -4.204 ----- -1.686 -0.864 0.332 0.052 RESID 35 (I): -3.037 ----- 0.123 -0.379 2.498 -0.584 RESID 36 (G): -1.184 ----- ----- 1.073 ----- 0.934 RESID 37 (P): ----- ----- 1.234 -0.323 -0.005 ----- RESID 38 (K): 0.781 ----- 0.225 -1.264 -0.687 0.157 RESID 39 (Q): 2.497 ----- 0.687 -0.222 -0.294 -0.156 RESID 40 (T): 9.899 ----- -0.817 0.567 2.610 -0.092 RESID 41 (Q): -0.053 ----- 0.054 -0.076 3.630 0.943 RESID 42 (V): -5.297 ----- -1.802 -0.259 2.731 0.050 RESID 43 (G): -3.374 ----- -0.297 -0.063 ----- 0.027 RESID 44 (I): -8.425 ----- -1.081 0.226 1.107 -0.656 RESID 45 (V): 1.236 ----- -1.035 -0.681 -0.041 0.023 RESID 46 (Q): -1.743 ----- -0.658 0.422 -0.366 0.125 RESID 47 (Y): 0.078 ----- -1.219 -0.045 2.997 0.489 RESID 48 (G): -3.880 ----- -0.781 2.121 ----- -0.254 RESID 49 (E): 6.781 ----- -1.286 -0.258 1.075 0.736 RESID 50 (N): -1.716 ----- 1.097 -1.513 -1.162 -0.032 RESID 51 (V): -1.759 ----- -0.539 0.940 1.452 0.087 RESID 52 (T): -1.483 ----- 0.085 0.023 2.530 0.618 RESID 53 (H): 2.717 ----- 0.887 3.078 0.514 0.506 RESID 54 (E): 4.430 ----- 1.484 -0.777 -1.631 0.083 RESID 55 (F): -12.172 ----- -0.254 -0.504 1.442 -0.978 RESID 56 (N): -3.002 ----- ----- -0.473 -0.020 -0.373 RESID 57 (L): ----- ----- -1.947 0.599 1.584 ----- RESID 58 (N): -6.750 ----- 1.664 -2.617 0.923 -0.630 RESID 59 (K): 0.908 ----- 0.022 3.834 -0.317 0.084 RESID 60 (Y): -3.358 ----- 0.734 -0.253 2.010 0.949 RESID 61 (S): -0.115 ----- -1.062 -0.496 0.302 0.507 RESID 62 (S): -4.369 ----- -0.653 0.437 0.287 -0.215 RESID 63 (T): 2.538 ----- -0.592 1.532 -1.478 0.450 RESID 64 (E): -2.946 ----- 0.608 0.452 0.160 0.285 RESID 65 (E): -4.817 ----- ----- -0.071 1.668 -0.306 RESID 66 (V): -1.562 ----- -1.370 -0.451 -0.168 -0.879 RESID 67 (L): -2.164 ----- 1.442 -0.251 -0.227 -0.065 RESID 68 (V): -1.422 ----- 2.516 0.672 0.441 -1.315 RESID 69 (A): -2.175 ----- 2.921 0.475 2.849 -0.942 RESID 70 (A): -0.246 ----- -0.434 -0.058 -0.510 1.070 RESID 71 (K): -2.909 ----- -0.607 0.219 0.684 -0.435 RESID 72 (K): -4.840 ----- -0.335 -2.139 -0.034 -0.472 RESID 73 (I): -1.671 ----- 1.485 1.363 0.306 -0.518 RESID 74 (V): 3.849 ----- -0.451 -0.142 0.266 0.487 RESID 75 (Q): -0.331 ----- ----- 0.393 -2.668 0.350 RESID 76 (R): 6.456 ----- 1.900 2.173 -1.293 1.244 RESID 77 (G): -0.024 ----- 0.782 0.269 ----- -0.845 RESID 78 (G): -5.733 ----- -0.395 3.288 ----- -0.415 RESID 79 (R): 4.237 ----- -1.475 1.518 -1.774 0.630 RESID 80 (Q): -5.199 ----- -0.711 0.665 3.423 -0.830 RESID 81 (T): -1.431 ----- 2.503 0.483 1.345 2.753 RESID 82 (M): 0.384 ----- -1.139 -1.172 -4.225 -0.404 RESID 83 (T): -1.467 ----- -0.836 -1.470 0.476 -1.491 RESID 84 (A): 2.803 ----- 0.459 1.137 -1.356 1.883 RESID 85 (L): -0.240 ----- 2.044 0.276 0.014 0.621 RESID 86 (G): 2.636 ----- -1.736 0.064 ----- 0.535 RESID 87 (I): -1.883 ----- 0.250 0.900 1.175 0.230 RESID 88 (D): -1.568 ----- 0.104 -0.013 2.288 0.082 RESID 89 (T): -3.956 ----- 0.205 2.829 -1.981 0.203 RESID 90 (A): -0.754 ----- -0.272 0.771 0.602 -0.079 RESID 91 (R): 0.645 ----- 0.745 1.947 -0.113 0.371 RESID 92 (K): -2.623 ----- 1.354 1.386 1.349 0.718 RESID 93 (E): -5.984 ----- 0.166 -0.703 1.807 0.536 RESID 94 (A): -4.572 ----- -2.200 0.583 1.270 0.707 RESID 95 (F): -7.493 ----- 0.612 -1.193 -0.145 -1.187 RESID 96 (T): -4.290 ----- ----- -0.119 -0.241 -0.656 RESID 98 (A): ----- ----- 0.316 0.884 0.159 ----- RESID 99 (R): -2.846 ----- -1.690 2.606 0.007 -0.783 RESID 100 (G): -4.276 ----- 0.097 0.952 ----- -0.324 RESID 101 (A): -0.609 ----- 0.694 1.083 -1.193 -0.129 RESID 102 (R): 3.585 ----- 0.615 1.189 0.870 0.197 RESID 103 (R): -0.670 ----- ----- 1.302 0.169 -0.195 RESID 104 (G): -4.813 ----- ----- 1.191 ----- -0.470 RESID 105 (V): 0.921 ----- 1.474 1.791 -2.696 -0.497 RESID 106 (K): 4.600 ----- -1.585 0.467 0.968 -0.302 RESID 107 (K): -1.748 ----- 1.105 0.418 2.189 -0.098 RESID 108 (V): -3.416 ----- -0.129 -0.630 1.868 -0.445 RESID 109 (M): -1.936 ----- 0.384 -0.509 4.334 0.312 RESID 110 (V): -2.251 ----- ----- -0.463 0.867 -0.835 RESID 111 (I): 1.988 ----- -0.882 2.058 -0.070 0.041 RESID 112 (V): 4.215 ----- -0.681 -0.128 -0.693 0.074 RESID 113 (T): -4.946 ----- -2.508 -1.554 -1.998 -0.265 RESID 114 (D): -4.117 ----- 0.080 -1.276 0.865 -1.473 RESID 115 (G): -3.185 ----- -2.270 1.639 ----- -0.820 RESID 116 (E): -3.394 ----- 0.059 -1.849 -1.623 -1.390 RESID 117 (S): -1.242 ----- 2.153 -0.041 2.506 -0.166 RESID 118 (H): -4.956 ----- 1.667 4.048 4.376 1.032 RESID 119 (D): -0.879 ----- ----- -0.130 -0.107 0.673 RESID 120 (N): ----- ----- ----- 0.976 0.266 ----- RESID 121 (H): ----- ----- ----- -1.323 -0.140 ----- RESID 122 (R): -1.848 ----- ----- -2.992 1.380 -0.275 RESID 123 (L): -2.108 ----- ----- 0.369 1.241 -0.527 RESID 124 (K): -1.425 ----- ----- 0.293 -0.130 0.455 RESID 125 (K): 0.059 ----- ----- -0.410 -0.236 0.194 RESID 126 (V): -2.513 ----- -0.217 -0.641 0.170 -0.523 RESID 127 (I): -0.243 ----- 0.162 -2.486 -2.056 0.268 RESID 128 (Q): 1.644 ----- -0.110 -0.809 -0.958 -0.092 RESID 129 (D): -1.027 ----- 1.156 -0.214 -1.140 0.383 RESID 130 (C): -2.641 ----- 0.621 0.327 0.074 -0.852 RESID 131 (E): 2.153 ----- 2.738 0.003 -0.194 0.161 RESID 132 (D): 1.068 ----- -0.365 0.442 -0.496 0.768 RESID 133 (E): -1.238 ----- -0.774 0.172 0.062 -0.921 RESID 134 (N): -1.014 ----- 1.170 0.116 0.413 0.562 RESID 135 (I): -0.913 ----- -0.027 0.453 -0.462 -1.047 RESID 136 (Q): 5.693 ----- -0.027 1.387 -0.523 -0.360 RESID 137 (R): 0.799 ----- 0.692 0.064 -1.355 1.009 RESID 138 (F): -1.836 ----- 0.660 0.206 -0.592 0.303 RESID 139 (S): 0.287 ----- -2.084 -1.103 1.522 0.257 RESID 140 (I): 1.238 ----- 0.466 -1.076 -0.187 0.683 RESID 141 (A): -4.380 ----- 1.679 1.236 0.040 0.201 RESID 142 (I): -2.637 ----- 0.907 -1.979 -0.493 0.175 RESID 143 (L): -1.781 ----- ----- 0.903 -0.678 0.066 RESID 144 (G): 2.714 ----- ----- 1.282 ----- 0.306 RESID 145 (S): -0.795 ----- ----- 0.607 0.778 0.338 RESID 146 (Y): -2.894 ----- ----- -1.113 1.523 -0.420 RESID 147 (N): ----- ----- ----- -0.076 -0.483 ----- RESID 148 (R): 1.722 ----- ----- -0.207 0.531 -0.089 RESID 149 (G): -1.628 ----- ----- 1.708 ----- 0.364 RESID 150 (N): -0.520 ----- -0.035 0.593 0.984 -0.260 RESID 151 (L): -0.404 ----- 0.836 1.063 0.017 -0.010 RESID 152 (S): 0.950 ----- -0.632 -1.174 1.138 -0.030 RESID 153 (T): -0.335 ----- -0.172 -2.115 0.471 -0.571 RESID 154 (E): 1.613 ----- -0.203 1.188 0.947 -0.493 RESID 155 (K): -2.258 ----- 0.340 0.752 -0.109 -0.064 RESID 156 (F): 2.251 ----- 0.660 -3.264 -1.887 -0.358 RESID 157 (V): -1.814 ----- 0.367 0.369 0.175 0.019 RESID 158 (E): -2.029 ----- 0.742 0.079 0.457 -0.270 RESID 159 (E): 0.875 ----- 0.431 1.498 -0.012 -0.063 RESID 160 (I): -1.812 ----- 2.638 2.480 1.348 0.811 RESID 161 (K): 0.384 ----- 0.027 1.358 1.235 -0.006 RESID 162 (S): -2.931 ----- -0.816 -0.203 0.035 -0.097 RESID 163 (I): 1.489 ----- -0.161 -0.868 1.812 -0.288 RESID 164 (A): -1.010 ----- 1.482 1.465 1.440 -0.988 RESID 165 (S): 1.381 ----- -4.063 1.791 -1.823 0.511 RESID 166 (E): -5.179 ----- ----- 0.509 1.078 0.130 RESID 167 (P): ----- ----- ----- -1.968 2.604 ----- RESID 168 (T): ----- ----- 0.071 1.941 0.225 ----- RESID 169 (E): -1.993 ----- 0.097 0.117 -0.846 0.912 RESID 170 (K): 0.898 ----- -2.521 0.048 1.315 -0.261 RESID 171 (H): -4.598 ----- -1.416 0.699 -0.330 -0.912 RESID 172 (F): -0.150 ----- -1.231 -1.316 -0.890 -1.256 RESID 173 (F): -1.476 ----- 0.953 -0.048 4.817 -0.210 RESID 174 (N): 0.313 ----- -0.144 1.225 1.190 0.149 RESID 175 (V): 0.767 ----- -1.652 -0.833 0.753 0.013 RESID 176 (S): 1.037 ----- 0.254 -0.758 0.505 -0.116 RESID 177 (D): 0.069 ----- 2.226 0.514 -0.651 0.002 RESID 178 (E): 3.248 ----- 0.407 1.478 -0.151 0.394 RESID 179 (L): -4.862 ----- 0.519 -1.855 0.019 0.999 RESID 180 (A): 1.216 ----- -1.144 1.411 1.576 -1.240 RESID 181 (L): -3.452 ----- -0.032 0.725 -0.294 -0.245 RESID 182 (V): -4.817 ----- 0.636 -1.164 0.594 -0.079 RESID 183 (T): -1.256 ----- -0.055 0.503 -0.600 0.072 RESID 184 (I): 1.852 ----- -0.750 4.108 2.332 0.460 RESID 185 (V): -5.230 ----- 0.282 0.136 -0.140 -0.403 RESID 186 (K): 0.891 ----- 0.517 0.317 0.920 -0.343 RESID 187 (T): 1.367 ----- 0.031 0.980 0.090 1.042 RESID 188 (L): -0.336 ----- -0.205 0.568 0.936 -0.294 RESID 189 (G): -0.073 ----- -0.641 0.915 ----- 0.147 RESID 190 (E): -1.359 ----- -1.173 1.314 -0.276 0.120 RESID 191 (R): 2.838 ----- -0.878 -1.440 -0.059 -0.619 DATA CS_STAT_INFO N RMS: 3.248 ppm Count: 180 Average Difference: 1.164 +/- 3.041 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.138 ppm Count: 156 Average Difference: 0.025 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 189 Average Difference: -0.228 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.483 ppm Count: 176 Average Difference: -0.359 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 180 Average Difference: 0.050 +/- 0.616 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.468 115.468 121.373 -5.905 RESID 2 (T): C 174.211 174.211 173.619 0.592 RESID 2 (T): CA 61.939 61.939 61.880 0.059 RESID 2 (T): CB 70.018 70.018 67.973 2.045 RESID 2 (T): H 8.002 8.002 8.638 -0.636 RESID 3 (Q): N 122.804 122.804 121.639 1.165 RESID 3 (Q): C 174.443 174.443 174.370 0.073 RESID 3 (Q): CA 56.560 56.560 54.584 1.976 RESID 3 (Q): CB 30.049 30.049 31.096 -1.048 RESID 3 (Q): H 8.225 8.225 7.875 0.350 RESID 4 (L): N 120.941 120.941 119.079 1.862 RESID 4 (L): C 174.867 174.867 175.773 -0.906 RESID 4 (L): CA 54.500 54.500 54.189 0.311 RESID 4 (L): CB 47.427 47.427 45.791 1.636 RESID 4 (L): H 6.832 6.832 8.641 -1.809 RESID 5 (D): N 125.936 125.936 123.441 2.495 RESID 5 (D): C 173.417 173.417 175.401 -1.984 RESID 5 (D): CA 54.607 54.607 54.913 -0.306 RESID 5 (D): CB 42.393 42.393 41.189 1.204 RESID 5 (D): H 8.760 8.760 8.524 0.236 RESID 6 (I): N 122.489 122.489 124.598 -2.109 RESID 6 (I): CA 60.118 60.118 59.717 0.401 RESID 6 (I): CB 39.794 39.794 41.779 -1.985 RESID 6 (I): H 8.897 8.897 9.274 -0.377 RESID 7 (V): N 124.979 124.979 124.050 0.929 RESID 7 (V): CA 60.066 60.066 59.601 0.465 RESID 7 (V): CB 34.162 34.162 35.537 -1.375 RESID 7 (V): H 9.009 9.009 8.959 0.050 RESID 8 (I): N 127.861 127.861 127.999 -0.138 RESID 8 (I): CA 59.841 59.841 58.176 1.665 RESID 8 (I): CB 38.016 38.016 38.272 -0.256 RESID 8 (I): H 8.758 8.758 9.241 -0.483 RESID 9 (V): N 129.205 129.205 127.716 1.489 RESID 9 (V): C 173.949 173.949 175.089 -1.140 RESID 9 (V): CA 61.475 61.475 60.832 0.643 RESID 9 (V): CB 32.396 32.396 32.924 -0.528 RESID 9 (V): H 9.713 9.713 9.200 0.513 RESID 10 (L): N 123.753 123.753 127.041 -3.288 RESID 10 (L): C 174.175 174.175 174.602 -0.427 RESID 10 (L): CA 53.726 53.726 53.176 0.550 RESID 10 (L): CB 44.609 44.609 44.838 -0.229 RESID 10 (L): H 9.261 9.261 9.234 0.027 RESID 11 (D): N 125.333 125.333 119.949 5.384 RESID 11 (D): C 174.405 174.405 176.224 -1.819 RESID 11 (D): CA 53.553 53.553 52.179 1.374 RESID 11 (D): CB 41.590 41.590 43.922 -2.332 RESID 11 (D): H 7.867 7.867 8.474 -0.607 RESID 12 (G): N 113.584 113.584 110.814 2.770 RESID 12 (G): C 176.010 176.010 174.487 1.523 RESID 12 (G): CA 44.714 44.714 44.686 0.028 RESID 12 (G): H 8.825 8.825 8.184 0.641 RESID 13 (S): N 114.408 114.408 118.248 -3.840 RESID 13 (S): C 173.728 173.728 175.843 -2.115 RESID 13 (S): CA 58.607 58.607 56.653 1.954 RESID 13 (S): CB 64.366 64.366 65.760 -1.394 RESID 13 (S): H 8.668 8.668 8.646 0.022 RESID 14 (N): N 117.122 117.122 118.871 -1.749 RESID 14 (N): C 175.323 175.323 176.161 -0.838 RESID 14 (N): CA 55.132 55.132 55.348 -0.216 RESID 14 (N): CB 37.735 37.735 38.190 -0.455 RESID 14 (N): H 8.800 8.800 8.517 0.283 RESID 15 (S): N 109.840 109.840 113.585 -3.745 RESID 15 (S): C 175.252 175.252 174.166 1.086 RESID 15 (S): CA 60.352 60.352 59.179 1.173 RESID 15 (S): CB 62.281 62.281 63.636 -1.355 RESID 15 (S): H 8.949 8.949 7.748 1.201 RESID 16 (I): N 125.955 125.955 120.627 5.328 RESID 16 (I): C 175.772 175.772 175.963 -0.191 RESID 16 (I): CA 59.419 59.419 59.390 0.029 RESID 16 (I): CB 34.858 34.858 40.466 -5.608 RESID 16 (I): H 7.463 7.463 7.337 0.126 RESID 17 (Y): N 125.148 125.148 125.107 0.041 RESID 17 (Y): CA 55.534 55.534 57.332 -1.798 RESID 17 (Y): CB 42.633 42.633 37.521 5.112 RESID 17 (Y): H 8.097 8.097 8.474 -0.377 RESID 18 (P): C 177.356 177.356 177.366 -0.010 RESID 18 (P): CA 62.705 62.705 63.184 -0.479 RESID 18 (P): CB 32.970 32.970 32.357 0.613 RESID 19 (W): N 125.777 125.777 122.910 2.867 RESID 19 (W): C 177.067 177.067 177.282 -0.215 RESID 19 (W): CA 59.646 59.646 59.093 0.553 RESID 19 (W): CB 29.690 29.690 29.816 -0.126 RESID 19 (W): H 9.064 9.064 9.090 -0.026 RESID 20 (D): N 112.639 112.639 119.806 -7.167 RESID 20 (D): C 178.681 178.681 178.362 0.319 RESID 20 (D): CA 56.214 56.214 56.958 -0.744 RESID 20 (D): CB 40.384 40.384 40.280 0.104 RESID 20 (D): H 8.476 8.476 8.579 -0.103 RESID 21 (S): N 113.464 113.464 115.590 -2.126 RESID 21 (S): C 176.264 176.264 176.553 -0.289 RESID 21 (S): CA 61.853 61.853 61.358 0.495 RESID 21 (S): CB 63.207 63.207 62.962 0.245 RESID 21 (S): H 7.436 7.436 7.824 -0.388 RESID 22 (V): N 123.136 123.136 121.575 1.561 RESID 22 (V): C 177.581 177.581 177.229 0.352 RESID 22 (V): CA 66.778 66.778 66.053 0.725 RESID 22 (V): CB 30.884 30.884 30.804 0.080 RESID 22 (V): H 7.130 7.130 7.266 -0.136 RESID 23 (T): N 110.025 110.025 113.616 -3.591 RESID 23 (T): C 177.587 177.587 176.332 1.255 RESID 23 (T): CA 66.080 66.080 66.120 -0.040 RESID 23 (T): CB 68.089 68.089 68.351 -0.262 RESID 23 (T): H 7.637 7.637 8.207 -0.570 RESID 24 (A): N 123.457 123.457 124.663 -1.206 RESID 24 (A): C 178.927 178.927 178.933 -0.006 RESID 24 (A): CA 55.464 55.464 55.061 0.403 RESID 24 (A): CB 18.491 18.491 18.263 0.228 RESID 24 (A): H 7.768 7.768 7.774 -0.006 RESID 25 (F): N 118.072 118.072 120.012 -1.940 RESID 25 (F): CA 61.317 61.317 60.986 0.331 RESID 25 (F): CB 38.938 38.938 39.135 -0.197 RESID 25 (F): H 7.064 7.064 7.768 -0.704 RESID 26 (L): N 115.251 115.251 119.440 -4.189 RESID 26 (L): CA 57.703 57.703 57.925 -0.222 RESID 26 (L): CB 42.305 42.305 41.144 1.161 RESID 26 (L): H 8.016 8.016 8.507 -0.491 RESID 27 (N): N 114.759 114.759 118.244 -3.485 RESID 27 (N): CA 57.523 57.523 56.798 0.724 RESID 27 (N): CB 40.709 40.709 38.340 2.369 RESID 27 (N): H 7.842 7.842 8.534 -0.692 RESID 28 (D): N 116.899 116.899 120.001 -3.102 RESID 28 (D): CA 56.609 56.609 57.962 -1.353 RESID 28 (D): CB 40.438 40.438 40.826 -0.388 RESID 28 (D): H 7.802 7.802 7.828 -0.026 RESID 29 (L): N 118.230 118.230 122.242 -4.012 RESID 29 (L): CA 57.824 57.824 58.027 -0.203 RESID 29 (L): CB 42.013 42.013 41.643 0.370 RESID 29 (L): H 7.970 7.970 7.669 0.301 RESID 30 (L): N 114.781 114.781 118.075 -3.294 RESID 30 (L): C 178.917 178.917 179.255 -0.338 RESID 30 (L): CA 57.693 57.693 57.350 0.343 RESID 30 (L): CB 41.544 41.544 40.365 1.179 RESID 30 (L): H 8.000 8.000 8.357 -0.357 RESID 31 (E): N 113.705 113.705 117.744 -4.039 RESID 31 (E): C 177.554 177.554 178.069 -0.515 RESID 31 (E): CA 58.445 58.445 58.788 -0.343 RESID 31 (E): CB 29.424 29.424 29.735 -0.311 RESID 31 (E): H 7.880 7.880 7.531 0.349 RESID 32 (R): N 114.470 114.470 116.401 -1.931 RESID 32 (R): C 175.851 175.851 177.080 -1.229 RESID 32 (R): CA 55.549 55.549 56.766 -1.217 RESID 32 (R): CB 30.586 30.586 30.580 0.006 RESID 32 (R): H 7.014 7.014 7.278 -0.264 RESID 33 (M): N 116.853 116.853 118.850 -1.997 RESID 33 (M): C 174.809 174.809 175.177 -0.368 RESID 33 (M): CA 54.694 54.694 53.633 1.061 RESID 33 (M): CB 35.436 35.436 32.218 3.218 RESID 33 (M): H 7.528 7.528 7.328 0.200 RESID 34 (D): N 123.345 123.345 125.311 -1.966 RESID 34 (D): C 173.878 173.878 174.919 -1.041 RESID 34 (D): CA 53.172 53.172 54.213 -1.041 RESID 34 (D): CB 40.891 40.891 40.641 0.250 RESID 34 (D): H 8.784 8.784 8.757 0.027 RESID 35 (I): N 123.293 123.293 126.596 -3.303 RESID 35 (I): C 176.589 176.589 175.188 1.401 RESID 35 (I): CA 58.830 58.830 60.003 -1.173 RESID 35 (I): CB 38.073 38.073 37.813 0.260 RESID 35 (I): H 7.188 7.188 7.577 -0.389 RESID 36 (G): N 112.822 112.822 113.724 -0.902 RESID 36 (G): CA 45.744 45.744 45.776 -0.032 RESID 36 (G): H 8.748 8.748 8.580 0.168 RESID 37 (P): C 178.427 178.427 176.385 2.042 RESID 37 (P): CA 64.849 64.849 64.317 0.532 RESID 37 (P): CB 32.202 32.202 32.334 -0.133 RESID 38 (K): N 116.281 116.281 115.154 1.127 RESID 38 (K): C 176.306 176.306 175.033 1.273 RESID 38 (K): CA 54.664 54.664 56.117 -1.453 RESID 38 (K): CB 32.645 32.645 32.069 0.576 RESID 38 (K): H 8.262 8.262 7.831 0.431 RESID 39 (Q): N 121.587 121.587 118.280 3.307 RESID 39 (Q): C 176.105 176.105 175.209 0.896 RESID 39 (Q): CA 55.448 55.448 54.149 1.299 RESID 39 (Q): CB 29.540 29.540 32.056 -2.516 RESID 39 (Q): H 7.680 7.680 7.811 -0.131 RESID 40 (T): N 124.944 124.944 114.680 10.264 RESID 40 (T): C 172.592 172.592 173.655 -1.063 RESID 40 (T): CA 63.650 63.650 62.917 0.733 RESID 40 (T): CB 69.597 69.597 67.344 2.253 RESID 40 (T): H 8.525 8.525 8.867 -0.342 RESID 41 (Q): N 122.782 122.782 123.091 -0.309 RESID 41 (Q): C 174.312 174.312 175.156 -0.844 RESID 41 (Q): CA 55.149 55.149 55.998 -0.849 RESID 41 (Q): CB 33.926 33.926 29.948 3.978 RESID 41 (Q): H 8.821 8.821 8.064 0.757 RESID 42 (V): N 118.560 118.560 120.145 -1.585 RESID 42 (V): C 173.505 173.505 175.353 -1.848 RESID 42 (V): CA 60.005 60.005 59.412 0.593 RESID 42 (V): CB 36.835 36.835 34.276 2.559 RESID 42 (V): H 8.135 8.135 8.468 -0.333 RESID 43 (G): N 110.800 110.800 113.207 -2.407 RESID 43 (G): C 172.196 172.196 172.602 -0.406 RESID 43 (G): CA 43.290 43.290 43.093 0.197 RESID 43 (G): H 8.606 8.606 8.533 0.073 RESID 44 (I): N 115.225 115.225 122.753 -7.528 RESID 44 (I): C 174.136 174.136 175.163 -1.027 RESID 44 (I): CA 60.846 60.846 60.752 0.094 RESID 44 (I): CB 41.252 41.252 39.920 1.332 RESID 44 (I): H 7.361 7.361 8.147 -0.786 RESID 45 (V): N 126.880 126.880 126.319 0.561 RESID 45 (V): C 173.113 173.113 174.332 -1.219 RESID 45 (V): CA 59.832 59.832 60.511 -0.680 RESID 45 (V): CB 35.735 35.735 35.126 0.610 RESID 45 (V): H 9.245 9.245 9.111 0.134 RESID 46 (Q): N 124.650 124.650 125.229 -0.579 RESID 46 (Q): C 173.879 173.879 174.680 -0.801 RESID 46 (Q): CA 53.759 53.759 53.368 0.391 RESID 46 (Q): CB 32.485 32.485 32.340 0.145 RESID 46 (Q): H 9.333 9.333 8.710 0.623 RESID 47 (Y): N 123.588 123.588 119.719 3.869 RESID 47 (Y): C 172.762 172.762 174.180 -1.418 RESID 47 (Y): CA 55.419 55.419 55.695 -0.276 RESID 47 (Y): CB 44.504 44.504 42.248 2.256 RESID 47 (Y): H 9.300 9.300 8.838 0.462 RESID 48 (G): N 107.867 107.867 108.083 -0.216 RESID 48 (G): C 172.936 172.936 173.902 -0.966 RESID 48 (G): CA 48.040 48.040 46.297 1.743 RESID 48 (G): H 7.894 7.894 8.122 -0.228 RESID 49 (E): N 127.160 127.160 120.996 6.164 RESID 49 (E): C 174.960 174.960 176.119 -1.159 RESID 49 (E): CA 58.254 58.254 57.890 0.364 RESID 49 (E): CB 30.943 30.943 29.771 1.172 RESID 49 (E): H 9.355 9.355 8.778 0.577 RESID 50 (N): N 112.730 112.730 116.323 -3.593 RESID 50 (N): C 174.229 174.229 172.912 1.317 RESID 50 (N): CA 50.806 50.806 52.333 -1.527 RESID 50 (N): CB 41.127 41.127 42.197 -1.069 RESID 50 (N): H 7.494 7.494 7.695 -0.201 RESID 51 (V): N 118.965 118.965 119.485 -0.520 RESID 51 (V): C 174.904 174.904 175.588 -0.684 RESID 51 (V): CA 62.730 62.730 61.665 1.065 RESID 51 (V): CB 34.034 34.034 33.511 0.523 RESID 51 (V): H 8.647 8.647 8.479 0.168 RESID 52 (T): N 122.865 122.865 123.564 -0.699 RESID 52 (T): C 173.383 173.383 173.233 0.150 RESID 52 (T): CA 61.809 61.809 61.140 0.669 RESID 52 (T): CB 71.943 71.943 70.598 1.345 RESID 52 (T): H 9.183 9.183 9.130 0.053 RESID 53 (H): N 126.441 126.441 123.192 3.249 RESID 53 (H): C 175.728 175.728 174.349 1.379 RESID 53 (H): CA 57.162 57.162 54.091 3.071 RESID 53 (H): CB 31.084 31.084 29.278 1.806 RESID 53 (H): H 8.995 8.995 8.513 0.482 RESID 54 (E): N 126.720 126.720 124.367 2.353 RESID 54 (E): C 178.106 178.106 175.727 2.379 RESID 54 (E): CA 57.886 57.886 58.283 -0.397 RESID 54 (E): CB 28.570 28.570 30.578 -2.008 RESID 54 (E): H 8.901 8.901 8.715 0.186 RESID 55 (F): N 106.460 106.460 117.176 -10.716 RESID 55 (F): C 174.320 174.320 175.037 -0.717 RESID 55 (F): CA 57.044 57.044 57.185 -0.141 RESID 55 (F): CB 40.763 40.763 41.816 -1.053 RESID 55 (F): H 7.351 7.351 7.915 -0.564 RESID 56 (N): N 119.296 119.296 119.356 -0.060 RESID 56 (N): CA 52.079 52.079 52.594 -0.515 RESID 56 (N): CB 39.705 39.705 40.035 -0.330 RESID 56 (N): H 8.378 8.378 8.565 -0.187 RESID 57 (L): C 175.843 175.843 177.902 -2.059 RESID 57 (L): CA 58.498 58.498 58.360 0.138 RESID 57 (L): CB 43.994 43.994 42.395 1.599 RESID 58 (N): N 108.256 108.256 114.758 -6.502 RESID 58 (N): C 177.051 177.051 175.094 1.957 RESID 58 (N): CA 50.879 50.879 52.700 -1.821 RESID 58 (N): CB 38.911 38.911 37.206 1.705 RESID 58 (N): H 7.345 7.345 7.862 -0.517 RESID 59 (K): N 121.550 121.550 118.372 3.178 RESID 59 (K): C 176.380 176.380 175.821 0.559 RESID 59 (K): CA 59.241 59.241 56.379 2.862 RESID 59 (K): CB 32.863 32.863 32.887 -0.024 RESID 59 (K): H 7.793 7.793 7.305 0.488 RESID 60 (Y): N 115.388 115.388 115.970 -0.582 RESID 60 (Y): C 176.551 176.551 175.793 0.758 RESID 60 (Y): CA 56.785 56.785 55.931 0.854 RESID 60 (Y): CB 40.587 40.587 40.549 0.038 RESID 60 (Y): H 8.838 8.838 7.135 1.703 RESID 61 (S): N 113.454 113.454 112.674 0.780 RESID 61 (S): C 172.093 172.093 173.352 -1.259 RESID 61 (S): CA 57.686 57.686 58.466 -0.780 RESID 61 (S): CB 64.641 64.641 66.243 -1.602 RESID 61 (S): H 8.869 8.869 8.540 0.329 RESID 62 (S): N 110.923 110.923 116.125 -5.202 RESID 62 (S): C 174.355 174.355 174.861 -0.506 RESID 62 (S): CA 56.928 56.928 56.895 0.033 RESID 62 (S): CB 67.154 67.154 66.075 1.079 RESID 62 (S): H 7.236 7.236 7.693 -0.457 RESID 63 (T): N 120.405 120.405 119.566 0.839 RESID 63 (T): C 175.543 175.543 176.000 -0.457 RESID 63 (T): CA 69.245 69.245 68.023 1.222 RESID 63 (T): CB 67.203 67.203 68.670 -1.467 RESID 63 (T): H 9.263 9.263 8.574 0.689 RESID 64 (E): N 119.002 119.002 121.267 -2.265 RESID 64 (E): C 178.754 178.754 178.484 0.270 RESID 64 (E): CA 60.437 60.437 59.775 0.662 RESID 64 (E): CB 29.466 29.466 29.259 0.207 RESID 64 (E): H 8.873 8.873 8.615 0.258 RESID 65 (E): N 114.467 114.467 119.399 -4.932 RESID 65 (E): CA 59.051 59.051 59.173 -0.122 RESID 65 (E): CB 31.338 31.338 29.691 1.647 RESID 65 (E): H 7.299 7.299 7.723 -0.424 RESID 66 (V): N 118.486 118.486 119.393 -0.907 RESID 66 (V): C 176.723 176.723 177.654 -0.931 RESID 66 (V): CA 66.018 66.018 65.781 0.237 RESID 66 (V): CB 31.535 31.535 31.347 0.188 RESID 66 (V): H 7.361 7.361 7.455 -0.094 RESID 67 (L): N 119.314 119.314 121.701 -2.387 RESID 67 (L): C 180.087 180.087 178.204 1.883 RESID 67 (L): CA 58.000 58.000 57.964 0.036 RESID 67 (L): CB 41.941 41.941 41.629 0.312 RESID 67 (L): H 8.154 8.154 8.321 -0.167 RESID 68 (V): N 117.110 117.110 118.534 -1.424 RESID 68 (V): C 179.736 179.736 177.221 2.515 RESID 68 (V): CA 66.193 66.193 65.973 0.220 RESID 68 (V): CB 32.196 32.196 31.572 0.624 RESID 68 (V): H 7.110 7.110 8.217 -1.107 RESID 69 (A): N 119.661 119.661 121.151 -1.490 RESID 69 (A): C 181.653 181.653 179.066 2.587 RESID 69 (A): CA 55.080 55.080 54.735 0.345 RESID 69 (A): CB 20.080 20.080 17.546 2.534 RESID 69 (A): H 6.970 6.970 7.554 -0.584 RESID 70 (A): N 120.071 120.071 121.522 -1.451 RESID 70 (A): C 178.758 178.758 179.104 -0.346 RESID 70 (A): CA 55.103 55.103 55.386 -0.283 RESID 70 (A): CB 18.097 18.097 18.632 -0.535 RESID 70 (A): H 8.881 8.881 8.016 0.865 RESID 71 (K): N 112.889 112.889 116.387 -3.498 RESID 71 (K): C 177.551 177.551 178.090 -0.539 RESID 71 (K): CA 58.190 58.190 57.960 0.230 RESID 71 (K): CB 32.837 32.837 32.262 0.575 RESID 71 (K): H 7.124 7.124 7.712 -0.588 RESID 72 (K): N 114.633 114.633 120.926 -6.293 RESID 72 (K): C 176.789 176.789 177.236 -0.447 RESID 72 (K): CA 55.865 55.865 58.168 -2.303 RESID 72 (K): CB 33.407 33.407 33.412 -0.005 RESID 72 (K): H 7.150 7.150 7.588 -0.438 RESID 73 (I): N 120.045 120.045 122.438 -2.393 RESID 73 (I): C 176.494 176.494 174.546 1.948 RESID 73 (I): CA 63.029 63.029 61.662 1.367 RESID 73 (I): CB 37.347 37.347 36.583 0.764 RESID 73 (I): H 7.164 7.164 7.938 -0.774 RESID 74 (V): N 126.199 126.199 122.322 3.877 RESID 74 (V): C 174.021 174.021 174.278 -0.257 RESID 74 (V): CA 59.647 59.647 59.680 -0.033 RESID 74 (V): CB 33.973 33.973 33.304 0.669 RESID 74 (V): H 8.174 8.174 7.483 0.691 RESID 75 (Q): N 123.009 123.009 123.011 -0.002 RESID 75 (Q): CA 55.478 55.478 54.920 0.558 RESID 75 (Q): CB 27.131 27.131 29.703 -2.572 RESID 75 (Q): H 7.569 7.569 6.975 0.594 RESID 76 (R): N 129.740 129.740 123.851 5.889 RESID 76 (R): C 178.628 178.628 176.009 2.619 RESID 76 (R): CA 57.917 57.917 56.086 1.831 RESID 76 (R): CB 29.779 29.779 30.942 -1.163 RESID 76 (R): H 9.670 9.670 8.565 1.105 RESID 77 (G): N 106.443 106.443 105.905 0.538 RESID 77 (G): C 174.221 174.221 173.261 0.960 RESID 77 (G): CA 44.916 44.916 44.208 0.708 RESID 77 (G): H 7.360 7.360 7.548 -0.188 RESID 78 (G): N 103.622 103.622 109.201 -5.579 RESID 78 (G): C 172.710 172.710 174.402 -1.692 RESID 78 (G): CA 46.986 46.986 43.932 3.054 RESID 78 (G): H 7.851 7.851 8.176 -0.325 RESID 79 (R): N 124.452 124.452 122.224 2.228 RESID 79 (R): C 174.484 174.484 176.168 -1.684 RESID 79 (R): CA 57.437 57.437 55.071 2.366 RESID 79 (R): CB 30.338 30.338 30.586 -0.248 RESID 79 (R): H 9.952 9.952 9.707 0.245 RESID 80 (Q): N 113.887 113.887 117.313 -3.426 RESID 80 (Q): C 173.824 173.824 173.434 0.390 RESID 80 (Q): CA 55.041 55.041 55.162 -0.121 RESID 80 (Q): CB 35.655 35.655 33.276 2.380 RESID 80 (Q): H 7.411 7.411 7.425 -0.014 RESID 81 (T): N 117.791 117.791 116.366 1.425 RESID 81 (T): C 175.393 175.393 173.226 2.167 RESID 81 (T): CA 62.222 62.222 61.682 0.540 RESID 81 (T): CB 71.140 71.140 70.337 0.803 RESID 81 (T): H 11.198 11.198 8.394 2.804 RESID 82 (M): N 128.338 128.338 127.932 0.406 RESID 82 (M): C 175.011 175.011 176.432 -1.421 RESID 82 (M): CA 52.078 52.078 52.645 -0.567 RESID 82 (M): CB 29.146 29.146 33.033 -3.887 RESID 82 (M): H 8.679 8.679 9.102 -0.423 RESID 83 (T): N 120.032 120.032 119.186 0.846 RESID 83 (T): C 175.014 175.014 176.066 -1.052 RESID 83 (T): CA 65.627 65.627 66.064 -0.438 RESID 83 (T): CB 69.254 69.254 68.699 0.555 RESID 83 (T): H 6.986 6.986 9.745 -2.759 RESID 84 (A): N 126.207 126.207 123.381 2.826 RESID 84 (A): C 179.500 179.500 179.256 0.244 RESID 84 (A): CA 56.069 56.069 54.799 1.270 RESID 84 (A): CB 16.730 16.730 18.091 -1.361 RESID 84 (A): H 10.069 10.069 8.038 2.031 RESID 85 (L): N 119.501 119.501 118.781 0.720 RESID 85 (L): C 181.098 181.098 179.038 2.060 RESID 85 (L): CA 57.906 57.906 57.326 0.580 RESID 85 (L): CB 41.768 41.768 41.681 0.088 RESID 85 (L): H 8.166 8.166 7.589 0.577 RESID 86 (G): N 110.546 110.546 107.398 3.148 RESID 86 (G): C 174.135 174.135 176.234 -2.099 RESID 86 (G): CA 47.323 47.323 46.878 0.445 RESID 86 (G): H 8.720 8.720 7.562 1.158 RESID 87 (I): N 120.213 120.213 121.909 -1.696 RESID 87 (I): C 177.503 177.503 177.625 -0.122 RESID 87 (I): CA 66.253 66.253 63.103 3.150 RESID 87 (I): CB 38.911 38.911 36.619 2.292 RESID 87 (I): H 8.141 8.141 7.783 0.358 RESID 88 (D): N 118.326 118.326 120.348 -2.022 RESID 88 (D): C 178.751 178.751 178.638 0.113 RESID 88 (D): CA 57.569 57.569 57.603 -0.035 RESID 88 (D): CB 43.248 43.248 40.951 2.297 RESID 88 (D): H 8.512 8.512 8.457 0.055 RESID 89 (T): N 112.028 112.028 116.293 -4.265 RESID 89 (T): C 176.400 176.400 176.379 0.021 RESID 89 (T): CA 68.345 68.345 65.531 2.814 RESID 89 (T): CB 67.082 67.082 68.988 -1.906 RESID 89 (T): H 8.470 8.470 7.933 0.537 RESID 90 (A): N 124.209 124.209 124.179 0.030 RESID 90 (A): C 178.756 178.756 178.790 -0.034 RESID 90 (A): CA 56.016 56.016 54.872 1.144 RESID 90 (A): CB 19.009 19.009 18.355 0.654 RESID 90 (A): H 8.159 8.159 8.067 0.092 RESID 91 (R): N 116.481 116.481 117.165 -0.684 RESID 91 (R): C 177.990 177.990 178.472 -0.482 RESID 91 (R): CA 60.729 60.729 59.555 1.174 RESID 91 (R): CB 29.918 29.918 30.072 -0.154 RESID 91 (R): H 8.479 8.479 8.363 0.116 RESID 92 (K): N 113.675 113.675 117.995 -4.320 RESID 92 (K): C 178.208 178.208 177.568 0.640 RESID 92 (K): CA 58.980 58.980 58.216 0.764 RESID 92 (K): CB 34.233 34.233 33.077 1.156 RESID 92 (K): H 8.073 8.073 7.560 0.513 RESID 93 (E): N 112.950 112.950 118.040 -5.090 RESID 93 (E): C 178.160 178.160 177.307 0.853 RESID 93 (E): CA 57.300 57.300 57.928 -0.628 RESID 93 (E): CB 33.059 33.059 29.851 3.208 RESID 93 (E): H 8.678 8.678 8.012 0.666 RESID 94 (A): N 119.150 119.150 122.242 -3.092 RESID 94 (A): C 177.262 177.262 178.456 -1.194 RESID 94 (A): CA 55.111 55.111 53.458 1.653 RESID 94 (A): CB 20.213 20.213 19.265 0.948 RESID 94 (A): H 8.529 8.529 7.607 0.922 RESID 95 (F): N 111.282 111.282 118.625 -7.343 RESID 95 (F): C 175.308 175.308 174.838 0.470 RESID 95 (F): CA 56.984 56.984 56.703 0.281 RESID 95 (F): CB 37.965 37.965 37.142 0.823 RESID 95 (F): H 6.981 6.981 7.624 -0.643 RESID 96 (T): N 106.274 106.274 114.619 -8.345 RESID 96 (T): CA 59.540 59.540 59.487 0.053 RESID 96 (T): CB 71.910 71.910 70.819 1.091 RESID 96 (T): H 6.842 6.842 7.612 -0.770 RESID 98 (A): C 179.284 179.284 178.477 0.807 RESID 98 (A): CA 55.021 55.021 54.079 0.942 RESID 98 (A): CB 18.656 18.656 18.779 -0.123 RESID 99 (R): N 114.439 114.439 117.234 -2.795 RESID 99 (R): C 174.052 174.052 175.635 -1.583 RESID 99 (R): CA 56.715 56.715 54.879 1.836 RESID 99 (R): CB 30.274 30.274 30.439 -0.165 RESID 99 (R): H 7.061 7.061 7.753 -0.692 RESID 100 (G): N 101.608 101.608 107.294 -5.686 RESID 100 (G): C 174.164 174.164 173.192 0.972 RESID 100 (G): CA 45.710 45.710 45.030 0.680 RESID 100 (G): H 7.496 7.496 7.658 -0.162 RESID 101 (A): N 123.007 123.007 121.009 1.998 RESID 101 (A): C 177.955 177.955 177.121 0.834 RESID 101 (A): CA 53.120 53.120 50.844 2.276 RESID 101 (A): CB 18.525 18.525 21.527 -3.002 RESID 101 (A): H 7.691 7.691 7.567 0.124 RESID 102 (R): N 124.837 124.837 121.780 3.057 RESID 102 (R): C 176.459 176.459 177.910 -1.451 RESID 102 (R): CA 55.186 55.186 55.062 0.124 RESID 102 (R): CB 32.273 32.273 30.899 1.374 RESID 102 (R): H 9.456 9.456 8.551 0.905 RESID 103 (R): N 123.729 123.729 119.988 3.741 RESID 103 (R): CA 57.793 57.793 55.942 1.851 RESID 103 (R): CB 30.039 30.039 28.726 1.313 RESID 103 (R): H 8.520 8.520 8.692 -0.172 RESID 104 (G): N 108.061 108.061 107.801 0.260 RESID 104 (G): CA 45.909 45.909 45.106 0.803 RESID 104 (G): H 8.345 8.345 7.556 0.789 RESID 105 (V): N 118.807 118.807 120.837 -2.030 RESID 105 (V): C 176.102 176.102 174.673 1.429 RESID 105 (V): CA 61.805 61.805 61.474 0.331 RESID 105 (V): CB 31.820 31.820 31.901 -0.081 RESID 105 (V): H 7.298 7.298 8.406 -1.108 RESID 106 (K): N 127.841 127.841 124.177 3.664 RESID 106 (K): C 174.143 174.143 174.911 -0.768 RESID 106 (K): CA 57.647 57.647 56.614 1.033 RESID 106 (K): CB 33.387 33.387 30.361 3.026 RESID 106 (K): H 8.288 8.288 7.931 0.357 RESID 107 (K): N 122.939 122.939 121.799 1.140 RESID 107 (K): C 176.540 176.540 175.979 0.561 RESID 107 (K): CA 55.587 55.587 56.238 -0.651 RESID 107 (K): CB 35.607 35.607 32.897 2.711 RESID 107 (K): H 8.401 8.401 8.211 0.190 RESID 108 (V): N 122.376 122.376 124.924 -2.548 RESID 108 (V): C 174.507 174.507 174.970 -0.463 RESID 108 (V): CA 60.011 60.011 60.635 -0.624 RESID 108 (V): CB 36.923 36.923 35.069 1.854 RESID 108 (V): H 8.940 8.940 9.145 -0.205 RESID 109 (M): N 124.377 124.377 125.805 -1.428 RESID 109 (M): C 175.232 175.232 174.778 0.454 RESID 109 (M): CA 54.123 54.123 54.848 -0.725 RESID 109 (M): CB 39.360 39.360 35.908 3.452 RESID 109 (M): H 9.599 9.599 9.475 0.124 RESID 110 (V): N 123.296 123.296 125.349 -2.053 RESID 110 (V): CA 61.198 61.198 61.719 -0.521 RESID 110 (V): CB 34.175 34.175 33.103 1.072 RESID 110 (V): H 8.484 8.484 9.422 -0.938 RESID 111 (I): N 128.689 128.689 127.662 1.027 RESID 111 (I): C 173.965 173.965 174.726 -0.761 RESID 111 (I): CA 61.337 61.337 59.525 1.812 RESID 111 (I): CB 41.289 41.289 41.836 -0.547 RESID 111 (I): H 9.330 9.330 9.177 0.153 RESID 112 (V): N 127.498 127.498 124.958 2.540 RESID 112 (V): C 174.932 174.932 174.651 0.281 RESID 112 (V): CA 60.642 60.642 59.617 1.026 RESID 112 (V): CB 33.190 33.190 34.396 -1.206 RESID 112 (V): H 8.376 8.376 8.377 -0.001 RESID 113 (T): N 116.756 116.756 117.486 -0.730 RESID 113 (T): C 170.881 170.881 172.596 -1.715 RESID 113 (T): CA 60.693 60.693 59.917 0.776 RESID 113 (T): CB 67.772 67.772 70.087 -2.315 RESID 113 (T): H 8.521 8.521 8.617 -0.096 RESID 114 (D): N 122.719 122.719 121.865 0.854 RESID 114 (D): C 177.015 177.015 176.698 0.317 RESID 114 (D): CA 54.041 54.041 53.393 0.648 RESID 114 (D): CB 42.671 42.671 43.227 -0.556 RESID 114 (D): H 7.341 7.341 8.605 -1.264 RESID 115 (G): N 103.370 103.370 108.787 -5.417 RESID 115 (G): C 171.751 171.751 174.155 -2.404 RESID 115 (G): CA 46.670 46.670 45.560 1.110 RESID 115 (G): H 7.312 7.312 8.088 -0.776 RESID 116 (E): N 120.631 120.631 117.057 3.574 RESID 116 (E): C 175.037 175.037 176.595 -1.558 RESID 116 (E): CA 54.252 54.252 53.827 0.425 RESID 116 (E): CB 27.313 27.313 29.824 -2.511 RESID 116 (E): H 7.332 7.332 8.149 -0.817 RESID 117 (S): N 116.730 116.730 118.480 -1.750 RESID 117 (S): C 176.356 176.356 174.059 2.297 RESID 117 (S): CA 57.832 57.832 58.461 -0.629 RESID 117 (S): CB 66.407 66.407 61.423 4.984 RESID 117 (S): H 7.964 7.964 7.927 0.037 RESID 118 (H): N 115.543 115.543 118.674 -3.131 RESID 118 (H): C 176.602 176.602 175.038 1.564 RESID 118 (H): CA 59.291 59.291 56.575 2.716 RESID 118 (H): CB 32.819 32.819 30.241 2.578 RESID 118 (H): H 9.274 9.274 8.207 1.067 RESID 119 (D): N 120.197 120.197 119.836 0.361 RESID 119 (D): CA 52.565 52.565 52.707 -0.142 RESID 119 (D): CB 40.309 40.309 40.843 -0.534 RESID 119 (D): H 8.160 8.160 8.213 -0.053 RESID 120 (N): CA 56.154 56.154 54.184 1.970 RESID 120 (N): CB 38.139 38.139 37.813 0.326 RESID 121 (H): CA 58.471 58.471 60.056 -1.585 RESID 121 (H): CB 29.510 29.510 29.653 -0.143 RESID 122 (R): N 117.636 117.636 118.919 -1.283 RESID 122 (R): CA 55.611 55.611 59.140 -3.529 RESID 122 (R): CB 31.786 31.786 30.436 1.350 RESID 122 (R): H 7.299 7.299 7.777 -0.478 RESID 123 (L): N 119.507 119.507 117.926 1.581 RESID 123 (L): CA 58.471 58.471 58.301 0.170 RESID 123 (L): CB 42.176 42.176 40.908 1.268 RESID 123 (L): H 7.065 7.065 7.613 -0.548 RESID 124 (K): N 116.723 116.723 118.240 -1.517 RESID 124 (K): CA 60.473 60.473 59.540 0.933 RESID 124 (K): CB 31.875 31.875 31.710 0.165 RESID 124 (K): H 8.426 8.426 8.409 0.017 RESID 125 (K): N 119.329 119.329 120.082 -0.753 RESID 125 (K): CA 58.352 58.352 59.079 -0.727 RESID 125 (K): CB 31.484 31.484 32.169 -0.684 RESID 125 (K): H 7.746 7.746 7.433 0.313 RESID 126 (V): N 117.688 117.688 119.738 -2.050 RESID 126 (V): C 178.187 178.187 178.385 -0.198 RESID 126 (V): CA 66.142 66.142 66.313 -0.171 RESID 126 (V): CB 31.976 31.976 31.642 0.334 RESID 126 (V): H 7.450 7.450 7.767 -0.317 RESID 127 (I): N 120.125 120.125 121.503 -1.378 RESID 127 (I): C 178.008 178.008 178.786 -0.778 RESID 127 (I): CA 63.283 63.283 64.159 -0.876 RESID 127 (I): CB 35.369 35.369 37.752 -2.383 RESID 127 (I): H 8.653 8.653 8.611 0.042 RESID 128 (Q): N 121.110 121.110 118.941 2.169 RESID 128 (Q): C 178.258 178.258 178.018 0.240 RESID 128 (Q): CA 58.797 58.797 59.033 -0.236 RESID 128 (Q): CB 27.505 27.505 28.058 -0.553 RESID 128 (Q): H 8.009 8.009 8.251 -0.242 RESID 129 (D): N 119.024 119.024 121.479 -2.455 RESID 129 (D): C 179.705 179.705 178.327 1.378 RESID 129 (D): CA 58.062 58.062 57.890 0.172 RESID 129 (D): CB 39.777 39.777 41.140 -1.363 RESID 129 (D): H 8.428 8.428 7.987 0.442 RESID 130 (C): N 115.536 115.536 117.779 -2.243 RESID 130 (C): C 176.824 176.824 176.634 0.190 RESID 130 (C): CA 64.211 64.211 61.443 2.768 RESID 130 (C): CB 27.770 27.770 26.718 1.052 RESID 130 (C): H 7.608 7.608 8.530 -0.922 RESID 131 (E): N 123.098 123.098 122.108 0.990 RESID 131 (E): C 180.904 180.904 179.063 1.841 RESID 131 (E): CA 59.010 59.010 59.305 -0.295 RESID 131 (E): CB 29.418 29.418 29.440 -0.022 RESID 131 (E): H 8.538 8.538 8.326 0.212 RESID 132 (D): N 121.058 121.058 120.061 0.997 RESID 132 (D): C 177.666 177.666 177.759 -0.093 RESID 132 (D): CA 57.002 57.002 56.480 0.522 RESID 132 (D): CB 40.439 40.439 41.148 -0.709 RESID 132 (D): H 8.844 8.844 7.764 1.080 RESID 133 (E): N 116.312 116.312 116.306 0.006 RESID 133 (E): C 174.841 174.841 175.062 -0.221 RESID 133 (E): CA 56.298 56.298 56.326 -0.028 RESID 133 (E): CB 30.266 30.266 29.960 0.306 RESID 133 (E): H 6.997 6.997 7.606 -0.609 RESID 134 (N): N 113.879 113.879 114.470 -0.591 RESID 134 (N): C 174.994 174.994 175.007 -0.013 RESID 134 (N): CA 54.449 54.449 53.747 0.702 RESID 134 (N): CB 37.147 37.147 36.091 1.056 RESID 134 (N): H 8.069 8.069 7.742 0.327 RESID 135 (I): N 118.502 118.502 118.910 -0.408 RESID 135 (I): C 175.226 175.226 176.459 -1.233 RESID 135 (I): CA 61.286 61.286 61.388 -0.102 RESID 135 (I): CB 39.056 39.056 38.742 0.314 RESID 135 (I): H 7.583 7.583 8.119 -0.536 RESID 136 (Q): N 131.359 131.359 127.220 4.139 RESID 136 (Q): C 174.743 174.743 175.137 -0.394 RESID 136 (Q): CA 56.088 56.088 55.576 0.512 RESID 136 (Q): CB 29.385 29.385 28.535 0.850 RESID 136 (Q): H 7.950 7.950 8.707 -0.757 RESID 137 (R): N 124.191 124.191 122.774 1.417 RESID 137 (R): C 175.598 175.598 174.797 0.801 RESID 137 (R): CA 54.853 54.853 54.847 0.006 RESID 137 (R): CB 31.120 31.120 32.167 -1.047 RESID 137 (R): H 9.182 9.182 8.061 1.121 RESID 138 (F): N 121.323 121.323 123.537 -2.214 RESID 138 (F): C 175.241 175.241 174.559 0.682 RESID 138 (F): CA 56.641 56.641 56.761 -0.120 RESID 138 (F): CB 42.394 42.394 42.913 -0.519 RESID 138 (F): H 9.214 9.214 9.491 -0.277 RESID 139 (S): N 118.044 118.044 119.261 -1.217 RESID 139 (S): C 171.137 171.137 173.843 -2.706 RESID 139 (S): CA 55.777 55.777 57.421 -1.644 RESID 139 (S): CB 66.783 66.783 64.675 2.108 RESID 139 (S): H 9.601 9.601 9.563 0.038 RESID 140 (I): N 123.236 123.236 126.096 -2.860 RESID 140 (I): C 174.822 174.822 174.293 0.529 RESID 140 (I): CA 56.556 56.556 59.868 -3.312 RESID 140 (I): CB 37.629 37.629 41.101 -3.472 RESID 140 (I): H 9.066 9.066 9.209 -0.143 RESID 141 (A): N 125.375 125.375 128.912 -3.537 RESID 141 (A): C 177.131 177.131 175.380 1.751 RESID 141 (A): CA 51.117 51.117 49.522 1.595 RESID 141 (A): CB 21.403 21.403 22.390 -0.987 RESID 141 (A): H 8.790 8.790 8.905 -0.115 RESID 142 (I): N 123.744 123.744 122.007 1.737 RESID 142 (I): C 174.758 174.758 174.244 0.514 RESID 142 (I): CA 58.193 58.193 59.898 -1.705 RESID 142 (I): CB 39.082 39.082 41.396 -2.314 RESID 142 (I): H 7.973 7.973 8.008 -0.035 RESID 143 (L): N 123.041 123.041 125.806 -2.765 RESID 143 (L): CA 54.972 54.972 53.923 1.049 RESID 143 (L): CB 43.790 43.790 43.840 -0.050 RESID 143 (L): H 8.019 8.019 8.388 -0.369 RESID 144 (G): N 108.993 108.993 105.825 3.168 RESID 144 (G): CA 46.239 46.239 44.679 1.560 RESID 144 (G): H 8.581 8.581 8.763 -0.182 RESID 145 (S): N 114.953 114.953 118.817 -3.864 RESID 145 (S): CA 58.614 58.614 58.348 0.266 RESID 145 (S): CB 63.966 63.966 61.787 2.179 RESID 145 (S): H 8.589 8.589 7.935 0.654 RESID 146 (Y): N 117.249 117.249 123.964 -6.715 RESID 146 (Y): CA 56.684 56.684 61.013 -4.329 RESID 146 (Y): CB 39.174 39.174 37.824 1.350 RESID 146 (Y): H 7.476 7.476 8.423 -0.947 RESID 147 (N): CA 53.886 53.886 53.852 0.035 RESID 147 (N): CB 38.657 38.657 38.092 0.565 RESID 148 (R): N 123.288 123.288 117.530 5.758 RESID 148 (R): CA 55.535 55.535 56.133 -0.598 RESID 148 (R): CB 30.764 30.764 30.579 0.185 RESID 148 (R): H 8.404 8.404 8.027 0.377 RESID 149 (G): N 107.339 107.339 109.434 -2.095 RESID 149 (G): CA 45.929 45.929 43.905 2.024 RESID 149 (G): H 8.224 8.224 7.828 0.396 RESID 150 (N): N 119.090 119.090 119.331 -0.241 RESID 150 (N): C 175.341 175.341 175.053 0.288 RESID 150 (N): CA 53.387 53.387 53.117 0.270 RESID 150 (N): CB 38.706 38.706 37.051 1.655 RESID 150 (N): H 8.309 8.309 8.629 -0.320 RESID 151 (L): N 121.177 121.177 121.099 0.078 RESID 151 (L): C 177.527 177.527 177.015 0.512 RESID 151 (L): CA 55.737 55.737 54.659 1.078 RESID 151 (L): CB 42.673 42.673 42.921 -0.248 RESID 151 (L): H 7.929 7.929 8.248 -0.319 RESID 152 (S): N 115.325 115.325 114.718 0.607 RESID 152 (S): C 175.354 175.354 176.144 -0.790 RESID 152 (S): CA 57.739 57.739 57.814 -0.075 RESID 152 (S): CB 63.247 63.247 62.871 0.376 RESID 152 (S): H 8.185 8.185 8.126 0.059 RESID 153 (T): N 115.287 115.287 121.234 -5.947 RESID 153 (T): C 175.758 175.758 176.316 -0.558 RESID 153 (T): CA 63.577 63.577 65.354 -1.777 RESID 153 (T): CB 69.280 69.280 68.900 0.380 RESID 153 (T): H 8.134 8.134 8.761 -0.627 RESID 154 (E): N 121.501 121.501 120.780 0.721 RESID 154 (E): C 178.589 178.589 178.697 -0.108 RESID 154 (E): CA 59.978 59.978 59.298 0.680 RESID 154 (E): CB 29.348 29.348 29.012 0.336 RESID 154 (E): H 8.342 8.342 8.721 -0.379 RESID 155 (K): N 117.473 117.473 118.514 -1.041 RESID 155 (K): C 179.039 179.039 179.131 -0.092 RESID 155 (K): CA 58.776 58.776 58.016 0.760 RESID 155 (K): CB 31.843 31.843 32.029 -0.186 RESID 155 (K): H 7.752 7.752 7.681 0.071 RESID 156 (F): N 120.254 120.254 117.770 2.484 RESID 156 (F): C 178.765 178.765 177.740 1.025 RESID 156 (F): CA 57.339 57.339 61.131 -3.792 RESID 156 (F): CB 37.037 37.037 39.295 -2.258 RESID 156 (F): H 7.072 7.072 7.657 -0.585 RESID 157 (V): N 118.268 118.268 118.336 -0.068 RESID 157 (V): C 177.861 177.861 177.616 0.245 RESID 157 (V): CA 67.455 67.455 65.325 2.130 RESID 157 (V): CB 31.863 31.863 31.379 0.484 RESID 157 (V): H 8.007 8.007 8.063 -0.056 RESID 158 (E): N 117.100 117.100 120.824 -3.724 RESID 158 (E): C 179.377 179.377 178.559 0.818 RESID 158 (E): CA 59.491 59.491 60.380 -0.889 RESID 158 (E): CB 29.346 29.346 29.323 0.023 RESID 158 (E): H 7.875 7.875 8.246 -0.371 RESID 159 (E): N 119.959 119.959 116.838 3.121 RESID 159 (E): C 179.622 179.622 177.913 1.709 RESID 159 (E): CA 60.351 60.351 58.688 1.663 RESID 159 (E): CB 29.359 29.359 29.089 0.270 RESID 159 (E): H 7.746 7.746 8.501 -0.755 RESID 160 (I): N 119.530 119.530 118.143 1.387 RESID 160 (I): C 180.262 180.262 177.904 2.358 RESID 160 (I): CA 66.305 66.305 63.172 3.134 RESID 160 (I): CB 39.319 39.319 38.873 0.445 RESID 160 (I): H 8.094 8.094 7.567 0.527 RESID 161 (K): N 121.437 121.437 120.923 0.514 RESID 161 (K): C 178.518 178.518 178.951 -0.433 RESID 161 (K): CA 60.656 60.656 59.182 1.474 RESID 161 (K): CB 32.601 32.601 31.242 1.359 RESID 161 (K): H 8.500 8.500 8.452 0.048 RESID 162 (S): N 113.380 113.380 115.513 -2.133 RESID 162 (S): C 174.773 174.773 175.344 -0.571 RESID 162 (S): CA 61.208 61.208 59.672 1.536 RESID 162 (S): CB 62.725 62.725 62.582 0.143 RESID 162 (S): H 7.653 7.653 7.694 -0.041 RESID 163 (I): N 121.115 121.115 120.358 0.757 RESID 163 (I): C 175.371 175.371 176.038 -0.667 RESID 163 (I): CA 62.854 62.854 63.724 -0.870 RESID 163 (I): CB 39.637 39.637 38.157 1.480 RESID 163 (I): H 7.068 7.068 7.474 -0.406 RESID 164 (A): N 120.332 120.332 120.896 -0.564 RESID 164 (A): C 178.713 178.713 177.167 1.546 RESID 164 (A): CA 52.553 52.553 51.788 0.765 RESID 164 (A): CB 19.820 19.820 19.122 0.698 RESID 164 (A): H 6.801 6.801 7.291 -0.490 RESID 165 (S): N 120.959 120.959 119.297 1.662 RESID 165 (S): C 171.079 171.079 175.099 -4.020 RESID 165 (S): CA 61.464 61.464 59.619 1.845 RESID 165 (S): CB 61.858 61.858 63.738 -1.880 RESID 165 (S): H 8.656 8.656 8.563 0.093 RESID 166 (E): N 116.428 116.428 121.594 -5.166 RESID 166 (E): CA 54.147 54.147 54.545 -0.398 RESID 166 (E): CB 30.057 30.057 29.418 0.639 RESID 166 (E): H 7.949 7.949 7.842 0.107 RESID 167 (P): CA 61.784 61.784 63.548 -1.764 RESID 167 (P): CB 34.469 34.469 32.169 2.300 RESID 168 (T): C 176.433 176.433 176.574 -0.141 RESID 168 (T): CA 67.606 67.606 65.642 1.964 RESID 168 (T): CB 69.086 69.086 68.685 0.401 RESID 169 (E): N 118.116 118.116 120.638 -2.522 RESID 169 (E): C 177.434 177.434 177.333 0.101 RESID 169 (E): CA 58.949 58.949 58.800 0.149 RESID 169 (E): CB 28.571 28.571 29.347 -0.776 RESID 169 (E): H 9.598 9.598 8.728 0.870 RESID 170 (K): N 114.965 114.965 113.767 1.198 RESID 170 (K): C 173.967 173.967 176.121 -2.154 RESID 170 (K): CA 56.221 56.221 55.701 0.520 RESID 170 (K): CB 33.814 33.814 32.576 1.238 RESID 170 (K): H 7.300 7.300 7.606 -0.306 RESID 171 (H): N 112.017 112.017 115.520 -3.503 RESID 171 (H): C 171.860 171.860 173.164 -1.304 RESID 171 (H): CA 57.840 57.840 57.267 0.573 RESID 171 (H): CB 33.695 33.695 33.648 0.047 RESID 171 (H): H 7.198 7.198 8.148 -0.950 RESID 172 (F): N 121.188 121.188 121.695 -0.507 RESID 172 (F): C 172.383 172.383 173.093 -0.710 RESID 172 (F): CA 55.210 55.210 56.170 -0.960 RESID 172 (F): CB 41.412 41.412 41.430 -0.018 RESID 172 (F): H 7.342 7.342 8.369 -1.027 RESID 173 (F): N 120.855 120.855 123.840 -2.985 RESID 173 (F): C 173.751 173.751 173.280 0.471 RESID 173 (F): CA 55.895 55.895 56.689 -0.794 RESID 173 (F): CB 45.217 45.217 43.790 1.427 RESID 173 (F): H 8.012 8.012 8.364 -0.352 RESID 174 (N): N 118.624 118.624 118.163 0.461 RESID 174 (N): C 176.826 176.826 176.916 -0.090 RESID 174 (N): CA 53.298 53.298 52.031 1.267 RESID 174 (N): CB 40.549 40.549 41.333 -0.784 RESID 174 (N): H 8.760 8.760 8.495 0.265 RESID 175 (V): N 122.779 122.779 122.150 0.629 RESID 175 (V): C 174.743 174.743 176.485 -1.742 RESID 175 (V): CA 64.542 64.542 65.467 -0.925 RESID 175 (V): CB 32.081 32.081 31.559 0.522 RESID 175 (V): H 8.349 8.349 8.125 0.224 RESID 176 (S): N 111.983 111.983 112.131 -0.148 RESID 176 (S): C 174.583 174.583 174.244 0.339 RESID 176 (S): CA 57.972 57.972 59.149 -1.177 RESID 176 (S): CB 63.722 63.722 63.259 0.463 RESID 176 (S): H 7.933 7.933 7.967 -0.034 RESID 177 (D): N 122.321 122.321 121.753 0.568 RESID 177 (D): C 178.008 178.008 176.154 1.854 RESID 177 (D): CA 54.315 54.315 53.370 0.945 RESID 177 (D): CB 41.687 41.687 42.980 -1.294 RESID 177 (D): H 7.696 7.696 7.512 0.184 RESID 178 (E): N 128.610 128.610 126.331 2.279 RESID 178 (E): C 177.787 177.787 177.505 0.282 RESID 178 (E): CA 59.124 59.124 58.129 0.995 RESID 178 (E): CB 29.724 29.724 29.454 0.270 RESID 178 (E): H 9.211 9.211 8.842 0.369 RESID 179 (L): N 117.532 117.532 120.122 -2.590 RESID 179 (L): C 178.646 178.646 178.041 0.605 RESID 179 (L): CA 55.075 55.075 56.358 -1.283 RESID 179 (L): CB 41.784 41.784 40.777 1.007 RESID 179 (L): H 8.683 8.683 8.661 0.022 RESID 180 (A): N 123.387 123.387 122.442 0.945 RESID 180 (A): C 178.175 178.175 179.011 -0.836 RESID 180 (A): CA 55.957 55.957 54.530 1.427 RESID 180 (A): CB 19.321 19.321 18.060 1.261 RESID 180 (A): H 7.627 7.627 7.310 0.317 RESID 181 (L): N 114.375 114.375 118.240 -3.865 RESID 181 (L): C 178.681 178.681 178.825 -0.144 RESID 181 (L): CA 58.132 58.132 57.279 0.853 RESID 181 (L): CB 41.138 41.138 41.468 -0.330 RESID 181 (L): H 7.638 7.638 7.354 0.284 RESID 182 (V): N 113.683 113.683 119.342 -5.659 RESID 182 (V): C 178.401 178.401 178.025 0.376 RESID 182 (V): CA 65.175 65.175 66.919 -1.744 RESID 182 (V): CB 31.975 31.975 31.288 0.688 RESID 182 (V): H 7.448 7.448 7.380 0.068 RESID 183 (T): N 116.081 116.081 117.253 -1.172 RESID 183 (T): C 176.701 176.701 176.716 -0.015 RESID 183 (T): CA 66.999 66.999 66.987 0.012 RESID 183 (T): CB 67.885 67.885 68.588 -0.703 RESID 183 (T): H 7.527 7.527 7.897 -0.370 RESID 184 (I): N 124.157 124.157 122.752 1.405 RESID 184 (I): C 177.072 177.072 177.647 -0.575 RESID 184 (I): CA 66.514 66.514 65.676 0.838 RESID 184 (I): CB 38.229 38.229 37.157 1.072 RESID 184 (I): H 8.406 8.406 7.761 0.645 RESID 185 (V): N 115.165 115.165 119.886 -4.721 RESID 185 (V): C 178.544 178.544 177.926 0.618 RESID 185 (V): CA 67.002 67.002 66.808 0.194 RESID 185 (V): CB 31.006 31.006 31.268 -0.262 RESID 185 (V): H 7.429 7.429 8.133 -0.704 RESID 186 (K): N 119.326 119.326 118.162 1.164 RESID 186 (K): C 179.109 179.109 177.978 1.131 RESID 186 (K): CA 59.496 59.496 59.169 0.327 RESID 186 (K): CB 32.866 32.866 32.387 0.479 RESID 186 (K): H 7.659 7.659 8.132 -0.473 RESID 187 (T): N 116.582 116.582 113.730 2.852 RESID 187 (T): C 177.056 177.056 176.609 0.447 RESID 187 (T): CA 66.358 66.358 65.038 1.320 RESID 187 (T): CB 69.105 69.105 69.373 -0.268 RESID 187 (T): H 8.377 8.377 7.510 0.867 RESID 188 (L): N 121.469 121.469 122.900 -1.431 RESID 188 (L): C 178.177 178.177 178.912 -0.735 RESID 188 (L): CA 57.524 57.524 57.345 0.179 RESID 188 (L): CB 42.316 42.316 41.685 0.631 RESID 188 (L): H 8.262 8.262 8.438 -0.176 RESID 189 (G): N 104.655 104.655 104.711 -0.056 RESID 189 (G): C 174.400 174.400 174.851 -0.451 RESID 189 (G): CA 45.967 45.967 45.317 0.650 RESID 189 (G): H 7.898 7.898 7.781 0.117 RESID 190 (E): N 119.430 119.430 120.186 -0.756 RESID 190 (E): C 176.344 176.344 177.640 -1.296 RESID 190 (E): CA 56.871 56.871 55.493 1.378 RESID 190 (E): CB 30.653 30.653 30.482 0.171 RESID 190 (E): H 7.630 7.630 7.570 0.060 RESID 191 (R): N 121.191 121.191 122.527 -1.336 RESID 191 (R): C 175.205 175.205 176.103 -0.898 RESID 191 (R): CA 56.061 56.061 58.415 -2.354 RESID 191 (R): CB 30.856 30.856 30.776 0.081 RESID 191 (R): H 8.126 8.126 8.731 -0.605 N HA C CA CB H RESID 3 (Q): 1.165 ----- 0.073 1.976 -1.048 0.350 RESID 4 (L): 1.862 ----- -0.906 0.311 1.636 -1.809 RESID 5 (D): 2.495 ----- -1.984 -0.306 1.204 0.236 RESID 6 (I): -2.109 ----- ----- 0.401 -1.985 -0.377 RESID 7 (V): 0.929 ----- ----- 0.465 -1.375 0.050 RESID 8 (I): -0.138 ----- ----- 1.665 -0.256 -0.483 RESID 9 (V): 1.489 ----- -1.140 0.643 -0.528 0.513 RESID 10 (L): -3.288 ----- -0.427 0.550 -0.229 0.027 RESID 11 (D): 5.384 ----- -1.819 1.374 -2.332 -0.607 RESID 12 (G): 2.770 ----- 1.523 0.028 ----- 0.641 RESID 13 (S): -3.840 ----- -2.115 1.954 -1.394 0.022 RESID 14 (N): -1.749 ----- -0.838 -0.216 -0.455 0.283 RESID 15 (S): -3.745 ----- 1.086 1.173 -1.355 1.201 RESID 16 (I): 5.328 ----- -0.191 0.029 -5.608 0.126 RESID 17 (Y): 0.041 ----- ----- -1.798 5.112 -0.377 RESID 18 (P): ----- ----- -0.010 -0.479 0.613 ----- RESID 19 (W): 2.867 ----- -0.215 0.553 -0.126 -0.026 RESID 20 (D): -7.167 ----- 0.319 -0.744 0.104 -0.103 RESID 21 (S): -2.126 ----- -0.289 0.495 0.245 -0.388 RESID 22 (V): 1.561 ----- 0.352 0.725 0.080 -0.136 RESID 23 (T): -3.591 ----- 1.255 -0.040 -0.262 -0.570 RESID 24 (A): -1.206 ----- -0.006 0.403 0.228 -0.006 RESID 25 (F): -1.940 ----- ----- 0.331 -0.197 -0.704 RESID 26 (L): -4.189 ----- ----- -0.222 1.161 -0.491 RESID 27 (N): -3.485 ----- ----- 0.724 2.369 -0.692 RESID 28 (D): -3.102 ----- ----- -1.353 -0.388 -0.026 RESID 29 (L): -4.012 ----- ----- -0.203 0.370 0.301 RESID 30 (L): -3.294 ----- -0.338 0.343 1.179 -0.357 RESID 31 (E): -4.039 ----- -0.515 -0.343 -0.311 0.349 RESID 32 (R): -1.931 ----- -1.229 -1.217 0.006 -0.264 RESID 33 (M): -1.997 ----- -0.368 1.061 3.218 0.200 RESID 34 (D): -1.966 ----- -1.041 -1.041 0.250 0.027 RESID 35 (I): -3.303 ----- 1.401 -1.173 0.260 -0.389 RESID 36 (G): -0.902 ----- ----- -0.032 ----- 0.168 RESID 37 (P): ----- ----- 2.042 0.532 -0.133 ----- RESID 38 (K): 1.127 ----- 1.273 -1.453 0.576 0.431 RESID 39 (Q): 3.307 ----- 0.896 1.299 -2.516 -0.131 RESID 40 (T): 10.264 ----- -1.063 0.733 2.253 -0.342 RESID 41 (Q): -0.309 ----- -0.844 -0.849 3.978 0.757 RESID 42 (V): -1.585 ----- -1.848 0.593 2.559 -0.333 RESID 43 (G): -2.407 ----- -0.406 0.197 ----- 0.073 RESID 44 (I): -7.528 ----- -1.027 0.094 1.332 -0.786 RESID 45 (V): 0.561 ----- -1.219 -0.680 0.610 0.134 RESID 46 (Q): -0.579 ----- -0.801 0.391 0.145 0.623 RESID 47 (Y): 3.869 ----- -1.418 -0.276 2.256 0.462 RESID 48 (G): -0.216 ----- -0.966 1.743 ----- -0.228 RESID 49 (E): 6.164 ----- -1.159 0.364 1.172 0.577 RESID 50 (N): -3.593 ----- 1.317 -1.527 -1.069 -0.201 RESID 51 (V): -0.520 ----- -0.684 1.065 0.523 0.168 RESID 52 (T): -0.699 ----- 0.150 0.669 1.345 0.053 RESID 53 (H): 3.249 ----- 1.379 3.071 1.806 0.482 RESID 54 (E): 2.353 ----- 2.379 -0.397 -2.008 0.186 RESID 55 (F): -10.716 ----- -0.717 -0.141 -1.053 -0.564 RESID 56 (N): -0.060 ----- ----- -0.515 -0.330 -0.187 RESID 57 (L): ----- ----- -2.059 0.138 1.599 ----- RESID 58 (N): -6.502 ----- 1.957 -1.821 1.705 -0.517 RESID 59 (K): 3.178 ----- 0.559 2.862 -0.024 0.488 RESID 60 (Y): -0.582 ----- 0.758 0.854 0.038 1.703 RESID 61 (S): 0.780 ----- -1.259 -0.780 -1.602 0.329 RESID 62 (S): -5.202 ----- -0.506 0.033 1.079 -0.457 RESID 63 (T): 0.839 ----- -0.457 1.222 -1.467 0.689 RESID 64 (E): -2.265 ----- 0.270 0.662 0.207 0.258 RESID 65 (E): -4.932 ----- ----- -0.122 1.647 -0.424 RESID 66 (V): -0.907 ----- -0.931 0.237 0.188 -0.094 RESID 67 (L): -2.387 ----- 1.883 0.036 0.312 -0.167 RESID 68 (V): -1.424 ----- 2.515 0.220 0.624 -1.107 RESID 69 (A): -1.490 ----- 2.587 0.345 2.534 -0.584 RESID 70 (A): -1.451 ----- -0.346 -0.283 -0.535 0.865 RESID 71 (K): -3.498 ----- -0.539 0.230 0.575 -0.588 RESID 72 (K): -6.293 ----- -0.447 -2.303 -0.005 -0.438 RESID 73 (I): -2.393 ----- 1.948 1.367 0.764 -0.774 RESID 74 (V): 3.877 ----- -0.257 -0.033 0.669 0.691 RESID 75 (Q): -0.002 ----- ----- 0.558 -2.572 0.594 RESID 76 (R): 5.889 ----- 2.619 1.831 -1.163 1.105 RESID 77 (G): 0.538 ----- 0.960 0.708 ----- -0.188 RESID 78 (G): -5.579 ----- -1.692 3.054 ----- -0.325 RESID 79 (R): 2.228 ----- -1.684 2.366 -0.248 0.245 RESID 80 (Q): -3.426 ----- 0.390 -0.121 2.380 -0.014 RESID 81 (T): 1.425 ----- 2.167 0.540 0.803 2.804 RESID 82 (M): 0.406 ----- -1.421 -0.567 -3.887 -0.423 RESID 83 (T): 0.846 ----- -1.052 -0.438 0.555 -2.759 RESID 84 (A): 2.826 ----- 0.244 1.270 -1.361 2.031 RESID 85 (L): 0.720 ----- 2.060 0.580 0.088 0.577 RESID 86 (G): 3.148 ----- -2.099 0.445 ----- 1.158 RESID 87 (I): -1.696 ----- -0.122 3.150 2.292 0.358 RESID 88 (D): -2.022 ----- 0.113 -0.035 2.297 0.055 RESID 89 (T): -4.265 ----- 0.021 2.814 -1.906 0.537 RESID 90 (A): 0.030 ----- -0.034 1.144 0.654 0.092 RESID 91 (R): -0.684 ----- -0.482 1.174 -0.154 0.116 RESID 92 (K): -4.320 ----- 0.640 0.764 1.156 0.513 RESID 93 (E): -5.090 ----- 0.853 -0.628 3.208 0.666 RESID 94 (A): -3.092 ----- -1.194 1.653 0.948 0.922 RESID 95 (F): -7.343 ----- 0.470 0.281 0.823 -0.643 RESID 96 (T): -8.345 ----- ----- 0.053 1.091 -0.770 RESID 98 (A): ----- ----- 0.807 0.942 -0.123 ----- RESID 99 (R): -2.795 ----- -1.583 1.836 -0.165 -0.692 RESID 100 (G): -5.686 ----- 0.972 0.680 ----- -0.162 RESID 101 (A): 1.998 ----- 0.834 2.276 -3.002 0.124 RESID 102 (R): 3.057 ----- -1.451 0.124 1.374 0.905 RESID 103 (R): 3.741 ----- ----- 1.851 1.313 -0.172 RESID 104 (G): 0.260 ----- ----- 0.803 ----- 0.789 RESID 105 (V): -2.030 ----- 1.429 0.331 -0.081 -1.108 RESID 106 (K): 3.664 ----- -0.768 1.033 3.026 0.357 RESID 107 (K): 1.140 ----- 0.561 -0.651 2.711 0.190 RESID 108 (V): -2.548 ----- -0.463 -0.624 1.854 -0.205 RESID 109 (M): -1.428 ----- 0.454 -0.725 3.452 0.124 RESID 110 (V): -2.053 ----- ----- -0.521 1.072 -0.938 RESID 111 (I): 1.027 ----- -0.761 1.812 -0.547 0.153 RESID 112 (V): 2.540 ----- 0.281 1.026 -1.206 -0.001 RESID 113 (T): -0.730 ----- -1.715 0.776 -2.315 -0.096 RESID 114 (D): 0.854 ----- 0.317 0.648 -0.556 -1.264 RESID 115 (G): -5.417 ----- -2.404 1.110 ----- -0.776 RESID 116 (E): 3.574 ----- -1.558 0.425 -2.511 -0.817 RESID 117 (S): -1.750 ----- 2.297 -0.629 4.984 0.037 RESID 118 (H): -3.131 ----- 1.564 2.716 2.578 1.067 RESID 119 (D): 0.361 ----- ----- -0.142 -0.534 -0.053 RESID 120 (N): ----- ----- ----- 1.970 0.326 ----- RESID 121 (H): ----- ----- ----- -1.585 -0.143 ----- RESID 122 (R): -1.283 ----- ----- -3.529 1.350 -0.478 RESID 123 (L): 1.581 ----- ----- 0.170 1.268 -0.548 RESID 124 (K): -1.517 ----- ----- 0.933 0.165 0.017 RESID 125 (K): -0.753 ----- ----- -0.727 -0.684 0.313 RESID 126 (V): -2.050 ----- -0.198 -0.171 0.334 -0.317 RESID 127 (I): -1.378 ----- -0.778 -0.876 -2.383 0.042 RESID 128 (Q): 2.169 ----- 0.240 -0.236 -0.553 -0.242 RESID 129 (D): -2.455 ----- 1.378 0.172 -1.363 0.442 RESID 130 (C): -2.243 ----- 0.190 2.768 1.052 -0.922 RESID 131 (E): 0.990 ----- 1.841 -0.295 -0.022 0.212 RESID 132 (D): 0.997 ----- -0.093 0.522 -0.709 1.080 RESID 133 (E): 0.006 ----- -0.221 -0.028 0.306 -0.609 RESID 134 (N): -0.591 ----- -0.013 0.702 1.056 0.327 RESID 135 (I): -0.408 ----- -1.233 -0.102 0.314 -0.536 RESID 136 (Q): 4.139 ----- -0.394 0.512 0.850 -0.757 RESID 137 (R): 1.417 ----- 0.801 0.006 -1.047 1.121 RESID 138 (F): -2.214 ----- 0.682 -0.120 -0.519 -0.277 RESID 139 (S): -1.217 ----- -2.706 -1.644 2.108 0.038 RESID 140 (I): -2.860 ----- 0.529 -3.312 -3.472 -0.143 RESID 141 (A): -3.537 ----- 1.751 1.595 -0.987 -0.115 RESID 142 (I): 1.737 ----- 0.514 -1.705 -2.314 -0.035 RESID 143 (L): -2.765 ----- ----- 1.049 -0.050 -0.369 RESID 144 (G): 3.168 ----- ----- 1.560 ----- -0.182 RESID 145 (S): -3.864 ----- ----- 0.266 2.179 0.654 RESID 146 (Y): -6.715 ----- ----- -4.329 1.350 -0.947 RESID 147 (N): ----- ----- ----- 0.035 0.565 ----- RESID 148 (R): 5.758 ----- ----- -0.598 0.185 0.377 RESID 149 (G): -2.095 ----- ----- 2.024 ----- 0.396 RESID 150 (N): -0.241 ----- 0.288 0.270 1.655 -0.320 RESID 151 (L): 0.078 ----- 0.512 1.078 -0.248 -0.319 RESID 152 (S): 0.607 ----- -0.790 -0.075 0.376 0.059 RESID 153 (T): -5.947 ----- -0.558 -1.777 0.380 -0.627 RESID 154 (E): 0.721 ----- -0.108 0.680 0.336 -0.379 RESID 155 (K): -1.041 ----- -0.092 0.760 -0.186 0.071 RESID 156 (F): 2.484 ----- 1.025 -3.792 -2.258 -0.585 RESID 157 (V): -0.068 ----- 0.245 2.130 0.484 -0.056 RESID 158 (E): -3.724 ----- 0.818 -0.889 0.023 -0.371 RESID 159 (E): 3.121 ----- 1.709 1.663 0.270 -0.755 RESID 160 (I): 1.387 ----- 2.358 3.134 0.445 0.527 RESID 161 (K): 0.514 ----- -0.433 1.474 1.359 0.048 RESID 162 (S): -2.133 ----- -0.571 1.536 0.143 -0.041 RESID 163 (I): 0.757 ----- -0.667 -0.870 1.480 -0.406 RESID 164 (A): -0.564 ----- 1.546 0.765 0.698 -0.490 RESID 165 (S): 1.662 ----- -4.020 1.845 -1.880 0.093 RESID 166 (E): -5.166 ----- ----- -0.398 0.639 0.107 RESID 167 (P): ----- ----- ----- -1.764 2.300 ----- RESID 168 (T): ----- ----- -0.141 1.964 0.401 ----- RESID 169 (E): -2.522 ----- 0.101 0.149 -0.776 0.870 RESID 170 (K): 1.198 ----- -2.154 0.520 1.238 -0.306 RESID 171 (H): -3.503 ----- -1.304 0.573 0.047 -0.950 RESID 172 (F): -0.507 ----- -0.710 -0.960 -0.018 -1.027 RESID 173 (F): -2.985 ----- 0.471 -0.794 1.427 -0.352 RESID 174 (N): 0.461 ----- -0.090 1.267 -0.784 0.265 RESID 175 (V): 0.629 ----- -1.742 -0.925 0.522 0.224 RESID 176 (S): -0.148 ----- 0.339 -1.177 0.463 -0.034 RESID 177 (D): 0.568 ----- 1.854 0.945 -1.294 0.184 RESID 178 (E): 2.279 ----- 0.282 0.995 0.270 0.369 RESID 179 (L): -2.590 ----- 0.605 -1.283 1.007 0.022 RESID 180 (A): 0.945 ----- -0.836 1.427 1.261 0.317 RESID 181 (L): -3.865 ----- -0.144 0.853 -0.330 0.284 RESID 182 (V): -5.659 ----- 0.376 -1.744 0.688 0.068 RESID 183 (T): -1.172 ----- -0.015 0.012 -0.703 -0.370 RESID 184 (I): 1.405 ----- -0.575 0.838 1.072 0.645 RESID 185 (V): -4.721 ----- 0.618 0.194 -0.262 -0.704 RESID 186 (K): 1.164 ----- 1.131 0.327 0.479 -0.473 RESID 187 (T): 2.852 ----- 0.447 1.320 -0.268 0.867 RESID 188 (L): -1.431 ----- -0.735 0.179 0.631 -0.176 RESID 189 (G): -0.056 ----- -0.451 0.650 ----- 0.117 RESID 190 (E): -0.756 ----- -1.296 1.378 0.171 0.060 RESID 191 (R): -1.336 ----- -0.898 -2.354 0.081 -0.605 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 180 Average Difference: 0.820 +/- 3.089 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 156 Average Difference: 0.036 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 189 Average Difference: -0.290 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.533 ppm Count: 176 Average Difference: -0.277 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 180 Average Difference: 0.024 +/- 0.632 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.468 115.468 117.267 -1.799 RESID 2 (T): C 174.211 174.211 174.197 0.014 RESID 2 (T): CA 61.939 61.939 61.998 -0.059 RESID 2 (T): CB 70.018 70.018 69.148 0.870 RESID 2 (T): H 8.002 8.002 8.540 -0.538 RESID 3 (Q): N 122.804 122.804 120.923 1.881 RESID 3 (Q): C 174.443 174.443 174.445 -0.002 RESID 3 (Q): CA 56.560 56.560 55.352 1.208 RESID 3 (Q): CB 30.049 30.049 29.836 0.213 RESID 3 (Q): H 8.225 8.225 7.836 0.389 RESID 4 (L): N 120.941 120.941 121.813 -0.872 RESID 4 (L): C 174.867 174.867 175.710 -0.843 RESID 4 (L): CA 54.500 54.500 52.622 1.878 RESID 4 (L): CB 47.427 47.427 45.551 1.876 RESID 4 (L): H 6.832 6.832 8.273 -1.441 RESID 5 (D): N 125.936 125.936 122.729 3.207 RESID 5 (D): C 173.417 173.417 175.164 -1.747 RESID 5 (D): CA 54.607 54.607 54.626 -0.019 RESID 5 (D): CB 42.393 42.393 40.916 1.477 RESID 5 (D): H 8.760 8.760 8.550 0.210 RESID 6 (I): N 122.489 122.489 124.498 -2.009 RESID 6 (I): CA 60.118 60.118 59.871 0.247 RESID 6 (I): CB 39.794 39.794 41.720 -1.926 RESID 6 (I): H 8.897 8.897 9.339 -0.442 RESID 7 (V): N 124.979 124.979 125.017 -0.038 RESID 7 (V): CA 60.066 60.066 59.586 0.480 RESID 7 (V): CB 34.162 34.162 35.468 -1.306 RESID 7 (V): H 9.009 9.009 9.268 -0.259 RESID 8 (I): N 127.861 127.861 127.942 -0.081 RESID 8 (I): CA 59.841 59.841 58.056 1.785 RESID 8 (I): CB 38.016 38.016 38.775 -0.759 RESID 8 (I): H 8.758 8.758 9.160 -0.402 RESID 9 (V): N 129.205 129.205 127.805 1.400 RESID 9 (V): C 173.949 173.949 174.885 -0.936 RESID 9 (V): CA 61.475 61.475 60.914 0.561 RESID 9 (V): CB 32.396 32.396 33.437 -1.041 RESID 9 (V): H 9.713 9.713 9.093 0.620 RESID 10 (L): N 123.753 123.753 127.963 -4.210 RESID 10 (L): C 174.175 174.175 175.294 -1.119 RESID 10 (L): CA 53.726 53.726 52.863 0.863 RESID 10 (L): CB 44.609 44.609 43.858 0.751 RESID 10 (L): H 9.261 9.261 8.817 0.444 RESID 11 (D): N 125.333 125.333 121.701 3.632 RESID 11 (D): C 174.405 174.405 176.126 -1.721 RESID 11 (D): CA 53.553 53.553 53.332 0.221 RESID 11 (D): CB 41.590 41.590 42.854 -1.264 RESID 11 (D): H 7.867 7.867 8.588 -0.721 RESID 12 (G): N 113.584 113.584 112.047 1.537 RESID 12 (G): C 176.010 176.010 174.170 1.840 RESID 12 (G): CA 44.714 44.714 44.110 0.604 RESID 12 (G): H 8.825 8.825 8.546 0.279 RESID 13 (S): N 114.408 114.408 117.305 -2.897 RESID 13 (S): C 173.728 173.728 175.706 -1.978 RESID 13 (S): CA 58.607 58.607 57.933 0.674 RESID 13 (S): CB 64.366 64.366 64.867 -0.501 RESID 13 (S): H 8.668 8.668 8.698 -0.030 RESID 14 (N): N 117.122 117.122 119.286 -2.164 RESID 14 (N): C 175.323 175.323 176.517 -1.194 RESID 14 (N): CA 55.132 55.132 55.506 -0.374 RESID 14 (N): CB 37.735 37.735 38.258 -0.523 RESID 14 (N): H 8.800 8.800 8.845 -0.045 RESID 15 (S): N 109.840 109.840 112.740 -2.900 RESID 15 (S): C 175.252 175.252 174.380 0.872 RESID 15 (S): CA 60.352 60.352 59.212 1.140 RESID 15 (S): CB 62.281 62.281 63.507 -1.226 RESID 15 (S): H 8.949 8.949 8.345 0.604 RESID 16 (I): N 125.955 125.955 120.504 5.451 RESID 16 (I): C 175.772 175.772 175.770 0.002 RESID 16 (I): CA 59.419 59.419 60.149 -0.730 RESID 16 (I): CB 34.858 34.858 39.568 -4.710 RESID 16 (I): H 7.463 7.463 7.382 0.081 RESID 17 (Y): N 125.148 125.148 123.388 1.760 RESID 17 (Y): CA 55.534 55.534 56.523 -0.989 RESID 17 (Y): CB 42.633 42.633 37.865 4.768 RESID 17 (Y): H 8.097 8.097 8.377 -0.280 RESID 18 (P): C 177.356 177.356 177.325 0.031 RESID 18 (P): CA 62.705 62.705 63.364 -0.659 RESID 18 (P): CB 32.970 32.970 32.292 0.678 RESID 19 (W): N 125.777 125.777 123.513 2.264 RESID 19 (W): C 177.067 177.067 177.193 -0.126 RESID 19 (W): CA 59.646 59.646 58.848 0.798 RESID 19 (W): CB 29.690 29.690 29.956 -0.266 RESID 19 (W): H 9.064 9.064 8.992 0.072 RESID 20 (D): N 112.639 112.639 119.287 -6.648 RESID 20 (D): C 178.681 178.681 178.188 0.493 RESID 20 (D): CA 56.214 56.214 57.069 -0.855 RESID 20 (D): CB 40.384 40.384 39.458 0.926 RESID 20 (D): H 8.476 8.476 8.680 -0.204 RESID 21 (S): N 113.464 113.464 116.230 -2.766 RESID 21 (S): C 176.264 176.264 176.486 -0.222 RESID 21 (S): CA 61.853 61.853 61.397 0.456 RESID 21 (S): CB 63.207 63.207 63.110 0.097 RESID 21 (S): H 7.436 7.436 7.695 -0.259 RESID 22 (V): N 123.136 123.136 121.671 1.465 RESID 22 (V): C 177.581 177.581 177.226 0.355 RESID 22 (V): CA 66.778 66.778 66.181 0.597 RESID 22 (V): CB 30.884 30.884 30.849 0.035 RESID 22 (V): H 7.130 7.130 7.228 -0.098 RESID 23 (T): N 110.025 110.025 113.154 -3.129 RESID 23 (T): C 177.587 177.587 176.392 1.195 RESID 23 (T): CA 66.080 66.080 66.127 -0.047 RESID 23 (T): CB 68.089 68.089 68.401 -0.312 RESID 23 (T): H 7.637 7.637 8.202 -0.565 RESID 24 (A): N 123.457 123.457 124.449 -0.992 RESID 24 (A): C 178.927 178.927 179.347 -0.420 RESID 24 (A): CA 55.464 55.464 54.873 0.591 RESID 24 (A): CB 18.491 18.491 18.057 0.434 RESID 24 (A): H 7.768 7.768 7.740 0.028 RESID 25 (F): N 118.072 118.072 119.784 -1.712 RESID 25 (F): CA 61.317 61.317 60.651 0.666 RESID 25 (F): CB 38.938 38.938 39.198 -0.260 RESID 25 (F): H 7.064 7.064 7.743 -0.679 RESID 26 (L): N 115.251 115.251 119.600 -4.349 RESID 26 (L): CA 57.703 57.703 58.022 -0.319 RESID 26 (L): CB 42.305 42.305 41.265 1.040 RESID 26 (L): H 8.016 8.016 8.524 -0.508 RESID 27 (N): N 114.759 114.759 118.902 -4.143 RESID 27 (N): CA 57.523 57.523 56.844 0.679 RESID 27 (N): CB 40.709 40.709 38.301 2.408 RESID 27 (N): H 7.842 7.842 8.508 -0.666 RESID 28 (D): N 116.899 116.899 120.562 -3.663 RESID 28 (D): CA 56.609 56.609 57.566 -0.957 RESID 28 (D): CB 40.438 40.438 40.768 -0.330 RESID 28 (D): H 7.802 7.802 7.839 -0.037 RESID 29 (L): N 118.230 118.230 122.399 -4.169 RESID 29 (L): CA 57.824 57.824 57.863 -0.039 RESID 29 (L): CB 42.013 42.013 41.597 0.416 RESID 29 (L): H 7.970 7.970 7.614 0.356 RESID 30 (L): N 114.781 114.781 118.308 -3.527 RESID 30 (L): C 178.917 178.917 178.812 0.105 RESID 30 (L): CA 57.693 57.693 57.378 0.315 RESID 30 (L): CB 41.544 41.544 40.510 1.034 RESID 30 (L): H 8.000 8.000 8.184 -0.184 RESID 31 (E): N 113.705 113.705 117.873 -4.168 RESID 31 (E): C 177.554 177.554 178.300 -0.746 RESID 31 (E): CA 58.445 58.445 59.011 -0.566 RESID 31 (E): CB 29.424 29.424 29.842 -0.418 RESID 31 (E): H 7.880 7.880 8.142 -0.262 RESID 32 (R): N 114.470 114.470 116.854 -2.384 RESID 32 (R): C 175.851 175.851 177.138 -1.287 RESID 32 (R): CA 55.549 55.549 57.075 -1.526 RESID 32 (R): CB 30.586 30.586 30.633 -0.047 RESID 32 (R): H 7.014 7.014 7.465 -0.451 RESID 33 (M): N 116.853 116.853 118.213 -1.360 RESID 33 (M): C 174.809 174.809 175.700 -0.891 RESID 33 (M): CA 54.694 54.694 54.438 0.257 RESID 33 (M): CB 35.436 35.436 32.872 2.564 RESID 33 (M): H 7.528 7.528 7.341 0.187 RESID 34 (D): N 123.345 123.345 123.542 -0.197 RESID 34 (D): C 173.878 173.878 175.104 -1.226 RESID 34 (D): CA 53.172 53.172 54.056 -0.884 RESID 34 (D): CB 40.891 40.891 40.680 0.211 RESID 34 (D): H 8.784 8.784 8.592 0.192 RESID 35 (I): N 123.293 123.293 125.006 -1.713 RESID 35 (I): C 176.589 176.589 175.949 0.640 RESID 35 (I): CA 58.830 58.830 58.620 0.210 RESID 35 (I): CB 38.073 38.073 35.631 2.442 RESID 35 (I): H 7.188 7.188 7.636 -0.448 RESID 36 (G): N 112.822 112.822 113.710 -0.888 RESID 36 (G): CA 45.744 45.744 45.575 0.169 RESID 36 (G): H 8.748 8.748 8.051 0.697 RESID 37 (P): C 178.427 178.427 176.097 2.330 RESID 37 (P): CA 64.849 64.849 64.311 0.538 RESID 37 (P): CB 32.202 32.202 32.820 -0.618 RESID 38 (K): N 116.281 116.281 114.830 1.451 RESID 38 (K): C 176.306 176.306 174.986 1.320 RESID 38 (K): CA 54.664 54.664 55.954 -1.290 RESID 38 (K): CB 32.645 32.645 32.298 0.347 RESID 38 (K): H 8.262 8.262 7.772 0.490 RESID 39 (Q): N 121.587 121.587 118.116 3.471 RESID 39 (Q): C 176.105 176.105 175.091 1.014 RESID 39 (Q): CA 55.448 55.448 54.396 1.052 RESID 39 (Q): CB 29.540 29.540 32.195 -2.655 RESID 39 (Q): H 7.680 7.680 7.626 0.054 RESID 40 (T): N 124.944 124.944 114.031 10.913 RESID 40 (T): C 172.592 172.592 173.957 -1.365 RESID 40 (T): CA 63.650 63.650 63.070 0.580 RESID 40 (T): CB 69.597 69.597 67.082 2.515 RESID 40 (T): H 8.525 8.525 8.569 -0.044 RESID 41 (Q): N 122.782 122.782 121.379 1.403 RESID 41 (Q): C 174.312 174.312 174.973 -0.661 RESID 41 (Q): CA 55.149 55.149 56.033 -0.884 RESID 41 (Q): CB 33.926 33.926 29.888 4.038 RESID 41 (Q): H 8.821 8.821 8.023 0.798 RESID 42 (V): N 118.560 118.560 120.171 -1.611 RESID 42 (V): C 173.505 173.505 175.420 -1.915 RESID 42 (V): CA 60.005 60.005 59.332 0.673 RESID 42 (V): CB 36.835 36.835 33.784 3.051 RESID 42 (V): H 8.135 8.135 8.220 -0.085 RESID 43 (G): N 110.800 110.800 113.552 -2.752 RESID 43 (G): C 172.196 172.196 172.789 -0.593 RESID 43 (G): CA 43.290 43.290 42.910 0.380 RESID 43 (G): H 8.606 8.606 8.628 -0.022 RESID 44 (I): N 115.225 115.225 121.845 -6.620 RESID 44 (I): C 174.136 174.136 175.074 -0.938 RESID 44 (I): CA 60.846 60.846 60.752 0.094 RESID 44 (I): CB 41.252 41.252 40.307 0.945 RESID 44 (I): H 7.361 7.361 8.441 -1.080 RESID 45 (V): N 126.880 126.880 126.369 0.511 RESID 45 (V): C 173.113 173.113 174.322 -1.209 RESID 45 (V): CA 59.832 59.832 60.544 -0.712 RESID 45 (V): CB 35.735 35.735 34.582 1.153 RESID 45 (V): H 9.245 9.245 9.178 0.067 RESID 46 (Q): N 124.650 124.650 125.619 -0.969 RESID 46 (Q): C 173.879 173.879 174.669 -0.790 RESID 46 (Q): CA 53.759 53.759 53.454 0.305 RESID 46 (Q): CB 32.485 32.485 32.358 0.128 RESID 46 (Q): H 9.333 9.333 8.462 0.871 RESID 47 (Y): N 123.588 123.588 119.106 4.482 RESID 47 (Y): C 172.762 172.762 173.401 -0.639 RESID 47 (Y): CA 55.419 55.419 56.369 -0.950 RESID 47 (Y): CB 44.504 44.504 42.199 2.305 RESID 47 (Y): H 9.300 9.300 8.168 1.132 RESID 48 (G): N 107.867 107.867 109.561 -1.694 RESID 48 (G): C 172.936 172.936 173.524 -0.588 RESID 48 (G): CA 48.040 48.040 46.223 1.817 RESID 48 (G): H 7.894 7.894 8.486 -0.592 RESID 49 (E): N 127.160 127.160 120.463 6.697 RESID 49 (E): C 174.960 174.960 176.400 -1.440 RESID 49 (E): CA 58.254 58.254 58.138 0.116 RESID 49 (E): CB 30.943 30.943 29.682 1.261 RESID 49 (E): H 9.355 9.355 8.751 0.604 RESID 50 (N): N 112.730 112.730 115.886 -3.156 RESID 50 (N): C 174.229 174.229 173.193 1.036 RESID 50 (N): CA 50.806 50.806 52.249 -1.444 RESID 50 (N): CB 41.127 41.127 41.833 -0.706 RESID 50 (N): H 7.494 7.494 7.712 -0.218 RESID 51 (V): N 118.965 118.965 119.791 -0.826 RESID 51 (V): C 174.904 174.904 175.861 -0.957 RESID 51 (V): CA 62.730 62.730 61.922 0.808 RESID 51 (V): CB 34.034 34.034 33.299 0.735 RESID 51 (V): H 8.647 8.647 8.563 0.084 RESID 52 (T): N 122.865 122.865 121.241 1.624 RESID 52 (T): C 173.383 173.383 173.191 0.192 RESID 52 (T): CA 61.809 61.809 60.769 1.040 RESID 52 (T): CB 71.943 71.943 70.969 0.974 RESID 52 (T): H 9.183 9.183 8.979 0.204 RESID 53 (H): N 126.441 126.441 122.078 4.363 RESID 53 (H): C 175.728 175.728 174.346 1.382 RESID 53 (H): CA 57.162 57.162 54.009 3.153 RESID 53 (H): CB 31.084 31.084 29.616 1.468 RESID 53 (H): H 8.995 8.995 8.401 0.594 RESID 54 (E): N 126.720 126.720 124.206 2.514 RESID 54 (E): C 178.106 178.106 175.441 2.665 RESID 54 (E): CA 57.886 57.886 57.971 -0.085 RESID 54 (E): CB 28.570 28.570 30.357 -1.787 RESID 54 (E): H 8.901 8.901 8.983 -0.082 RESID 55 (F): N 106.460 106.460 116.455 -9.995 RESID 55 (F): C 174.320 174.320 175.110 -0.790 RESID 55 (F): CA 57.044 57.044 56.528 0.516 RESID 55 (F): CB 40.763 40.763 41.892 -1.129 RESID 55 (F): H 7.351 7.351 7.931 -0.580 RESID 56 (N): N 119.296 119.296 118.704 0.592 RESID 56 (N): CA 52.079 52.079 52.864 -0.785 RESID 56 (N): CB 39.705 39.705 39.475 0.230 RESID 56 (N): H 8.378 8.378 8.621 -0.243 RESID 57 (L): C 175.843 175.843 178.019 -2.176 RESID 57 (L): CA 58.498 58.498 57.658 0.840 RESID 57 (L): CB 43.994 43.994 42.818 1.176 RESID 58 (N): N 108.256 108.256 115.469 -7.213 RESID 58 (N): C 177.051 177.051 175.486 1.565 RESID 58 (N): CA 50.879 50.879 53.598 -2.719 RESID 58 (N): CB 38.911 38.911 38.090 0.821 RESID 58 (N): H 7.345 7.345 7.807 -0.462 RESID 59 (K): N 121.550 121.550 118.736 2.814 RESID 59 (K): C 176.380 176.380 174.949 1.431 RESID 59 (K): CA 59.241 59.241 55.095 4.146 RESID 59 (K): CB 32.863 32.863 31.568 1.295 RESID 59 (K): H 7.793 7.793 7.139 0.654 RESID 60 (Y): N 115.388 115.388 118.691 -3.303 RESID 60 (Y): C 176.551 176.551 174.904 1.647 RESID 60 (Y): CA 56.785 56.785 57.342 -0.557 RESID 60 (Y): CB 40.587 40.587 39.331 1.256 RESID 60 (Y): H 8.838 8.838 7.403 1.435 RESID 61 (S): N 113.454 113.454 119.402 -5.948 RESID 61 (S): C 172.093 172.093 174.321 -2.228 RESID 61 (S): CA 57.686 57.686 59.648 -1.962 RESID 61 (S): CB 64.641 64.641 65.141 -0.501 RESID 61 (S): H 8.869 8.869 9.672 -0.803 RESID 62 (S): N 110.923 110.923 112.465 -1.542 RESID 62 (S): C 174.355 174.355 174.324 0.031 RESID 62 (S): CA 56.928 56.928 57.190 -0.262 RESID 62 (S): CB 67.154 67.154 66.140 1.014 RESID 62 (S): H 7.236 7.236 7.478 -0.242 RESID 63 (T): N 120.405 120.405 119.002 1.403 RESID 63 (T): C 175.543 175.543 176.149 -0.606 RESID 63 (T): CA 69.245 69.245 68.091 1.154 RESID 63 (T): CB 67.203 67.203 68.665 -1.462 RESID 63 (T): H 9.263 9.263 8.514 0.749 RESID 64 (E): N 119.002 119.002 121.558 -2.556 RESID 64 (E): C 178.754 178.754 178.453 0.301 RESID 64 (E): CA 60.437 60.437 59.786 0.651 RESID 64 (E): CB 29.466 29.466 29.265 0.201 RESID 64 (E): H 8.873 8.873 8.646 0.227 RESID 65 (E): N 114.467 114.467 119.486 -5.019 RESID 65 (E): CA 59.051 59.051 59.301 -0.250 RESID 65 (E): CB 31.338 31.338 29.595 1.743 RESID 65 (E): H 7.299 7.299 7.668 -0.369 RESID 66 (V): N 118.486 118.486 119.334 -0.848 RESID 66 (V): C 176.723 176.723 177.952 -1.229 RESID 66 (V): CA 66.018 66.018 65.849 0.169 RESID 66 (V): CB 31.535 31.535 31.333 0.202 RESID 66 (V): H 7.361 7.361 7.653 -0.292 RESID 67 (L): N 119.314 119.314 121.677 -2.363 RESID 67 (L): C 180.087 180.087 178.349 1.738 RESID 67 (L): CA 58.000 58.000 57.889 0.111 RESID 67 (L): CB 41.941 41.941 41.660 0.281 RESID 67 (L): H 8.154 8.154 8.401 -0.247 RESID 68 (V): N 117.110 117.110 118.696 -1.586 RESID 68 (V): C 179.736 179.736 177.311 2.425 RESID 68 (V): CA 66.193 66.193 66.010 0.183 RESID 68 (V): CB 32.196 32.196 31.594 0.602 RESID 68 (V): H 7.110 7.110 8.345 -1.235 RESID 69 (A): N 119.661 119.661 121.506 -1.845 RESID 69 (A): C 181.653 181.653 179.173 2.480 RESID 69 (A): CA 55.080 55.080 54.988 0.092 RESID 69 (A): CB 20.080 20.080 18.035 2.045 RESID 69 (A): H 6.970 6.970 7.689 -0.719 RESID 70 (A): N 120.071 120.071 121.824 -1.753 RESID 70 (A): C 178.758 178.758 179.048 -0.290 RESID 70 (A): CA 55.103 55.103 55.584 -0.481 RESID 70 (A): CB 18.097 18.097 18.591 -0.494 RESID 70 (A): H 8.881 8.881 8.195 0.686 RESID 71 (K): N 112.889 112.889 116.403 -3.514 RESID 71 (K): C 177.551 177.551 178.160 -0.609 RESID 71 (K): CA 58.190 58.190 58.244 -0.054 RESID 71 (K): CB 32.837 32.837 32.361 0.476 RESID 71 (K): H 7.124 7.124 7.766 -0.642 RESID 72 (K): N 114.633 114.633 120.941 -6.308 RESID 72 (K): C 176.789 176.789 177.310 -0.521 RESID 72 (K): CA 55.865 55.865 58.116 -2.251 RESID 72 (K): CB 33.407 33.407 33.604 -0.197 RESID 72 (K): H 7.150 7.150 7.594 -0.444 RESID 73 (I): N 120.045 120.045 122.372 -2.327 RESID 73 (I): C 176.494 176.494 174.708 1.786 RESID 73 (I): CA 63.029 63.029 62.238 0.791 RESID 73 (I): CB 37.347 37.347 37.009 0.338 RESID 73 (I): H 7.164 7.164 8.463 -1.299 RESID 74 (V): N 126.199 126.199 121.965 4.234 RESID 74 (V): C 174.021 174.021 174.034 -0.013 RESID 74 (V): CA 59.647 59.647 59.288 0.359 RESID 74 (V): CB 33.973 33.973 33.740 0.233 RESID 74 (V): H 8.174 8.174 7.587 0.587 RESID 75 (Q): N 123.009 123.009 125.531 -2.522 RESID 75 (Q): CA 55.478 55.478 55.123 0.355 RESID 75 (Q): CB 27.131 27.131 29.414 -2.283 RESID 75 (Q): H 7.569 7.569 6.924 0.645 RESID 76 (R): N 129.740 129.740 124.197 5.543 RESID 76 (R): C 178.628 178.628 175.513 3.115 RESID 76 (R): CA 57.917 57.917 55.742 2.175 RESID 76 (R): CB 29.779 29.779 30.825 -1.046 RESID 76 (R): H 9.670 9.670 8.656 1.014 RESID 77 (G): N 106.443 106.443 105.146 1.297 RESID 77 (G): C 174.221 174.221 172.727 1.494 RESID 77 (G): CA 44.916 44.916 44.526 0.390 RESID 77 (G): H 7.360 7.360 7.539 -0.179 RESID 78 (G): N 103.622 103.622 105.907 -2.285 RESID 78 (G): C 172.710 172.710 173.558 -0.848 RESID 78 (G): CA 46.986 46.986 45.139 1.847 RESID 78 (G): H 7.851 7.851 7.999 -0.148 RESID 79 (R): N 124.452 124.452 123.674 0.778 RESID 79 (R): C 174.484 174.484 175.868 -1.384 RESID 79 (R): CA 57.437 57.437 55.276 2.161 RESID 79 (R): CB 30.338 30.338 31.131 -0.793 RESID 79 (R): H 9.952 9.952 9.540 0.412 RESID 80 (Q): N 113.887 113.887 116.633 -2.746 RESID 80 (Q): C 173.824 173.824 173.551 0.273 RESID 80 (Q): CA 55.041 55.041 55.470 -0.429 RESID 80 (Q): CB 35.655 35.655 33.365 2.290 RESID 80 (Q): H 7.411 7.411 7.636 -0.225 RESID 81 (T): N 117.791 117.791 119.925 -2.134 RESID 81 (T): C 175.393 175.393 173.247 2.146 RESID 81 (T): CA 62.222 62.222 61.861 0.361 RESID 81 (T): CB 71.140 71.140 69.577 1.563 RESID 81 (T): H 11.198 11.198 8.640 2.558 RESID 82 (M): N 128.338 128.338 126.907 1.431 RESID 82 (M): C 175.011 175.011 176.857 -1.846 RESID 82 (M): CA 52.078 52.078 54.252 -2.174 RESID 82 (M): CB 29.146 29.146 34.160 -5.014 RESID 82 (M): H 8.679 8.679 9.217 -0.538 RESID 83 (T): N 120.032 120.032 116.562 3.470 RESID 83 (T): C 175.014 175.014 176.003 -0.989 RESID 83 (T): CA 65.627 65.627 65.837 -0.210 RESID 83 (T): CB 69.254 69.254 69.130 0.123 RESID 83 (T): H 6.986 6.986 9.586 -2.600 RESID 84 (A): N 126.207 126.207 124.109 2.098 RESID 84 (A): C 179.500 179.500 178.969 0.531 RESID 84 (A): CA 56.069 56.069 54.978 1.091 RESID 84 (A): CB 16.730 16.730 18.095 -1.365 RESID 84 (A): H 10.069 10.069 7.906 2.163 RESID 85 (L): N 119.501 119.501 118.151 1.350 RESID 85 (L): C 181.098 181.098 178.582 2.516 RESID 85 (L): CA 57.906 57.906 56.981 0.925 RESID 85 (L): CB 41.768 41.768 41.807 -0.039 RESID 85 (L): H 8.166 8.166 7.539 0.627 RESID 86 (G): N 110.546 110.546 107.852 2.694 RESID 86 (G): C 174.135 174.135 176.223 -2.088 RESID 86 (G): CA 47.323 47.323 46.998 0.325 RESID 86 (G): H 8.720 8.720 7.658 1.062 RESID 87 (I): N 120.213 120.213 122.434 -2.221 RESID 87 (I): C 177.503 177.503 177.295 0.208 RESID 87 (I): CA 66.253 66.253 63.936 2.317 RESID 87 (I): CB 38.911 38.911 36.540 2.371 RESID 87 (I): H 8.141 8.141 8.377 -0.236 RESID 88 (D): N 118.326 118.326 120.506 -2.180 RESID 88 (D): C 178.751 178.751 178.559 0.192 RESID 88 (D): CA 57.569 57.569 58.192 -0.623 RESID 88 (D): CB 43.248 43.248 41.113 2.135 RESID 88 (D): H 8.512 8.512 8.102 0.410 RESID 89 (T): N 112.028 112.028 116.212 -4.184 RESID 89 (T): C 176.400 176.400 176.531 -0.131 RESID 89 (T): CA 68.345 68.345 65.205 3.140 RESID 89 (T): CB 67.082 67.082 68.949 -1.867 RESID 89 (T): H 8.470 8.470 7.674 0.796 RESID 90 (A): N 124.209 124.209 124.164 0.045 RESID 90 (A): C 178.756 178.756 178.689 0.067 RESID 90 (A): CA 56.016 56.016 54.733 1.284 RESID 90 (A): CB 19.009 19.009 18.407 0.602 RESID 90 (A): H 8.159 8.159 8.179 -0.020 RESID 91 (R): N 116.481 116.481 117.179 -0.698 RESID 91 (R): C 177.990 177.990 178.045 -0.055 RESID 91 (R): CA 60.729 60.729 59.156 1.573 RESID 91 (R): CB 29.918 29.918 29.991 -0.073 RESID 91 (R): H 8.479 8.479 8.415 0.064 RESID 92 (K): N 113.675 113.675 117.389 -3.714 RESID 92 (K): C 178.208 178.208 177.576 0.632 RESID 92 (K): CA 58.980 58.980 57.795 1.185 RESID 92 (K): CB 34.233 34.233 33.239 0.994 RESID 92 (K): H 8.073 8.073 7.637 0.436 RESID 93 (E): N 112.950 112.950 117.890 -4.940 RESID 93 (E): C 178.160 178.160 176.630 1.530 RESID 93 (E): CA 57.300 57.300 57.680 -0.380 RESID 93 (E): CB 33.059 33.059 29.994 3.065 RESID 93 (E): H 8.678 8.678 8.015 0.663 RESID 94 (A): N 119.150 119.150 121.121 -1.971 RESID 94 (A): C 177.262 177.262 177.053 0.209 RESID 94 (A): CA 55.111 55.111 52.864 2.247 RESID 94 (A): CB 20.213 20.213 20.037 0.176 RESID 94 (A): H 8.529 8.529 7.456 1.073 RESID 95 (F): N 111.282 111.282 118.445 -7.163 RESID 95 (F): C 175.308 175.308 174.557 0.751 RESID 95 (F): CA 56.984 56.984 56.186 0.798 RESID 95 (F): CB 37.965 37.965 39.273 -1.308 RESID 95 (F): H 6.981 6.981 7.600 -0.619 RESID 96 (T): N 106.274 106.274 112.675 -6.401 RESID 96 (T): CA 59.540 59.540 59.272 0.268 RESID 96 (T): CB 71.910 71.910 70.556 1.354 RESID 96 (T): H 6.842 6.842 7.701 -0.859 RESID 98 (A): C 179.284 179.284 178.557 0.727 RESID 98 (A): CA 55.021 55.021 54.227 0.794 RESID 98 (A): CB 18.656 18.656 18.701 -0.045 RESID 99 (R): N 114.439 114.439 116.040 -1.601 RESID 99 (R): C 174.052 174.052 176.090 -2.038 RESID 99 (R): CA 56.715 56.715 54.989 1.726 RESID 99 (R): CB 30.274 30.274 30.732 -0.458 RESID 99 (R): H 7.061 7.061 7.803 -0.742 RESID 100 (G): N 101.608 101.608 106.453 -4.845 RESID 100 (G): C 174.164 174.164 173.700 0.464 RESID 100 (G): CA 45.710 45.710 44.943 0.767 RESID 100 (G): H 7.496 7.496 7.892 -0.396 RESID 101 (A): N 123.007 123.007 122.816 0.191 RESID 101 (A): C 177.955 177.955 177.803 0.152 RESID 101 (A): CA 53.120 53.120 52.200 0.920 RESID 101 (A): CB 18.525 18.525 20.183 -1.658 RESID 101 (A): H 7.691 7.691 7.610 0.081 RESID 102 (R): N 124.837 124.837 121.876 2.961 RESID 102 (R): C 176.459 176.459 176.981 -0.522 RESID 102 (R): CA 55.186 55.186 54.874 0.312 RESID 102 (R): CB 32.273 32.273 30.927 1.346 RESID 102 (R): H 9.456 9.456 9.421 0.035 RESID 103 (R): N 123.729 123.729 119.039 4.690 RESID 103 (R): CA 57.793 57.793 56.057 1.736 RESID 103 (R): CB 30.039 30.039 29.390 0.649 RESID 103 (R): H 8.520 8.520 8.533 -0.013 RESID 104 (G): N 108.061 108.061 107.800 0.261 RESID 104 (G): CA 45.909 45.909 44.825 1.083 RESID 104 (G): H 8.345 8.345 7.862 0.483 RESID 105 (V): N 118.807 118.807 120.170 -1.363 RESID 105 (V): C 176.102 176.102 174.548 1.554 RESID 105 (V): CA 61.805 61.805 60.520 1.285 RESID 105 (V): CB 31.820 31.820 32.439 -0.619 RESID 105 (V): H 7.298 7.298 8.680 -1.382 RESID 106 (K): N 127.841 127.841 125.580 2.261 RESID 106 (K): C 174.143 174.143 174.878 -0.735 RESID 106 (K): CA 57.647 57.647 56.946 0.701 RESID 106 (K): CB 33.387 33.387 30.912 2.475 RESID 106 (K): H 8.288 8.288 8.607 -0.319 RESID 107 (K): N 122.939 122.939 121.627 1.312 RESID 107 (K): C 176.540 176.540 176.000 0.540 RESID 107 (K): CA 55.587 55.587 56.091 -0.504 RESID 107 (K): CB 35.607 35.607 32.443 3.164 RESID 107 (K): H 8.401 8.401 8.133 0.268 RESID 108 (V): N 122.376 122.376 125.632 -3.256 RESID 108 (V): C 174.507 174.507 175.244 -0.737 RESID 108 (V): CA 60.011 60.011 60.678 -0.667 RESID 108 (V): CB 36.923 36.923 34.241 2.682 RESID 108 (V): H 8.940 8.940 9.210 -0.270 RESID 109 (M): N 124.377 124.377 127.022 -2.645 RESID 109 (M): C 175.232 175.232 174.934 0.298 RESID 109 (M): CA 54.123 54.123 54.706 -0.584 RESID 109 (M): CB 39.360 39.360 34.781 4.579 RESID 109 (M): H 9.599 9.599 9.449 0.150 RESID 110 (V): N 123.296 123.296 125.900 -2.604 RESID 110 (V): CA 61.198 61.198 61.758 -0.560 RESID 110 (V): CB 34.175 34.175 32.901 1.274 RESID 110 (V): H 8.484 8.484 9.333 -0.849 RESID 111 (I): N 128.689 128.689 128.175 0.514 RESID 111 (I): C 173.965 173.965 174.706 -0.741 RESID 111 (I): CA 61.337 61.337 59.484 1.853 RESID 111 (I): CB 41.289 41.289 41.922 -0.633 RESID 111 (I): H 9.330 9.330 8.959 0.371 RESID 112 (V): N 127.498 127.498 126.199 1.299 RESID 112 (V): C 174.932 174.932 174.816 0.116 RESID 112 (V): CA 60.642 60.642 60.223 0.419 RESID 112 (V): CB 33.190 33.190 33.912 -0.722 RESID 112 (V): H 8.376 8.376 8.233 0.143 RESID 113 (T): N 116.756 116.756 117.240 -0.484 RESID 113 (T): C 170.881 170.881 172.745 -1.864 RESID 113 (T): CA 60.693 60.693 59.641 1.052 RESID 113 (T): CB 67.772 67.772 70.210 -2.438 RESID 113 (T): H 8.521 8.521 8.750 -0.229 RESID 114 (D): N 122.719 122.719 123.360 -0.641 RESID 114 (D): C 177.015 177.015 175.331 1.684 RESID 114 (D): CA 54.041 54.041 54.142 -0.102 RESID 114 (D): CB 42.671 42.671 42.863 -0.192 RESID 114 (D): H 7.341 7.341 8.774 -1.433 RESID 115 (G): N 103.370 103.370 107.925 -4.555 RESID 115 (G): C 171.751 171.751 173.803 -2.052 RESID 115 (G): CA 46.670 46.670 45.603 1.067 RESID 115 (G): H 7.312 7.312 8.041 -0.729 RESID 116 (E): N 120.631 120.631 123.054 -2.423 RESID 116 (E): C 175.037 175.037 176.125 -1.088 RESID 116 (E): CA 54.252 54.252 55.109 -0.857 RESID 116 (E): CB 27.313 27.313 29.682 -2.369 RESID 116 (E): H 7.332 7.332 8.618 -1.286 RESID 117 (S): N 116.730 116.730 117.664 -0.934 RESID 117 (S): C 176.356 176.356 173.622 2.734 RESID 117 (S): CA 57.832 57.832 59.801 -1.969 RESID 117 (S): CB 66.407 66.407 61.971 4.436 RESID 117 (S): H 7.964 7.964 8.566 -0.602 RESID 118 (H): N 115.543 115.543 122.817 -7.274 RESID 118 (H): C 176.602 176.602 174.221 2.381 RESID 118 (H): CA 59.291 59.291 56.122 3.169 RESID 118 (H): CB 32.819 32.819 31.984 0.835 RESID 118 (H): H 9.274 9.274 8.422 0.852 RESID 119 (D): N 120.197 120.197 120.253 -0.056 RESID 119 (D): CA 52.565 52.565 53.395 -0.830 RESID 119 (D): CB 40.309 40.309 42.870 -2.561 RESID 119 (D): H 8.160 8.160 8.413 -0.253 RESID 120 (N): CA 56.154 56.154 52.880 3.274 RESID 120 (N): CB 38.139 38.139 38.502 -0.363 RESID 121 (H): CA 58.471 58.471 60.899 -2.428 RESID 121 (H): CB 29.510 29.510 30.007 -0.497 RESID 122 (R): N 117.636 117.636 119.027 -1.391 RESID 122 (R): CA 55.611 55.611 60.160 -4.549 RESID 122 (R): CB 31.786 31.786 30.256 1.530 RESID 122 (R): H 7.299 7.299 8.480 -1.181 RESID 123 (L): N 119.507 119.507 117.581 1.926 RESID 123 (L): CA 58.471 58.471 58.119 0.352 RESID 123 (L): CB 42.176 42.176 41.031 1.145 RESID 123 (L): H 7.065 7.065 7.925 -0.860 RESID 124 (K): N 116.723 116.723 119.408 -2.685 RESID 124 (K): CA 60.473 60.473 59.118 1.355 RESID 124 (K): CB 31.875 31.875 31.715 0.160 RESID 124 (K): H 8.426 8.426 7.953 0.473 RESID 125 (K): N 119.329 119.329 120.062 -0.733 RESID 125 (K): CA 58.352 58.352 59.124 -0.772 RESID 125 (K): CB 31.484 31.484 32.395 -0.911 RESID 125 (K): H 7.746 7.746 7.732 0.014 RESID 126 (V): N 117.688 117.688 119.343 -1.655 RESID 126 (V): C 178.187 178.187 178.124 0.063 RESID 126 (V): CA 66.142 66.142 66.300 -0.158 RESID 126 (V): CB 31.976 31.976 31.733 0.243 RESID 126 (V): H 7.450 7.450 8.101 -0.651 RESID 127 (I): N 120.125 120.125 121.066 -0.941 RESID 127 (I): C 178.008 178.008 178.671 -0.663 RESID 127 (I): CA 63.283 63.283 64.272 -0.989 RESID 127 (I): CB 35.369 35.369 38.025 -2.655 RESID 127 (I): H 8.653 8.653 8.231 0.422 RESID 128 (Q): N 121.110 121.110 119.440 1.670 RESID 128 (Q): C 178.258 178.258 178.030 0.228 RESID 128 (Q): CA 58.797 58.797 58.818 -0.021 RESID 128 (Q): CB 27.505 27.505 27.778 -0.273 RESID 128 (Q): H 8.009 8.009 8.117 -0.108 RESID 129 (D): N 119.024 119.024 121.815 -2.791 RESID 129 (D): C 179.705 179.705 178.320 1.385 RESID 129 (D): CA 58.062 58.062 57.983 0.079 RESID 129 (D): CB 39.777 39.777 40.961 -1.184 RESID 129 (D): H 8.428 8.428 8.056 0.372 RESID 130 (C): N 115.536 115.536 117.690 -2.154 RESID 130 (C): C 176.824 176.824 176.514 0.310 RESID 130 (C): CA 64.211 64.211 61.059 3.152 RESID 130 (C): CB 27.770 27.770 26.930 0.840 RESID 130 (C): H 7.608 7.608 8.104 -0.496 RESID 131 (E): N 123.098 123.098 122.586 0.512 RESID 131 (E): C 180.904 180.904 179.143 1.761 RESID 131 (E): CA 59.010 59.010 59.569 -0.559 RESID 131 (E): CB 29.418 29.418 29.532 -0.114 RESID 131 (E): H 8.538 8.538 8.198 0.340 RESID 132 (D): N 121.058 121.058 119.819 1.239 RESID 132 (D): C 177.666 177.666 177.882 -0.216 RESID 132 (D): CA 57.002 57.002 56.735 0.267 RESID 132 (D): CB 40.439 40.439 40.971 -0.532 RESID 132 (D): H 8.844 8.844 7.827 1.017 RESID 133 (E): N 116.312 116.312 116.774 -0.462 RESID 133 (E): C 174.841 174.841 175.330 -0.489 RESID 133 (E): CA 56.298 56.298 56.414 -0.116 RESID 133 (E): CB 30.266 30.266 29.383 0.883 RESID 133 (E): H 6.997 6.997 7.599 -0.602 RESID 134 (N): N 113.879 113.879 113.655 0.224 RESID 134 (N): C 174.994 174.994 174.831 0.163 RESID 134 (N): CA 54.449 54.449 53.855 0.594 RESID 134 (N): CB 37.147 37.147 36.201 0.946 RESID 134 (N): H 8.069 8.069 7.753 0.316 RESID 135 (I): N 118.502 118.502 119.702 -1.200 RESID 135 (I): C 175.226 175.226 175.385 -0.159 RESID 135 (I): CA 61.286 61.286 61.155 0.131 RESID 135 (I): CB 39.056 39.056 38.800 0.256 RESID 135 (I): H 7.583 7.583 8.111 -0.528 RESID 136 (Q): N 131.359 131.359 126.985 4.374 RESID 136 (Q): C 174.743 174.743 174.878 -0.135 RESID 136 (Q): CA 56.088 56.088 55.568 0.520 RESID 136 (Q): CB 29.385 29.385 28.316 1.069 RESID 136 (Q): H 7.950 7.950 8.526 -0.576 RESID 137 (R): N 124.191 124.191 122.445 1.746 RESID 137 (R): C 175.598 175.598 174.142 1.456 RESID 137 (R): CA 54.853 54.853 53.807 1.046 RESID 137 (R): CB 31.120 31.120 32.553 -1.433 RESID 137 (R): H 9.182 9.182 7.738 1.444 RESID 138 (F): N 121.323 121.323 120.552 0.771 RESID 138 (F): C 175.241 175.241 174.559 0.682 RESID 138 (F): CA 56.641 56.641 56.842 -0.201 RESID 138 (F): CB 42.394 42.394 43.268 -0.874 RESID 138 (F): H 9.214 9.214 9.262 -0.048 RESID 139 (S): N 118.044 118.044 118.023 0.021 RESID 139 (S): C 171.137 171.137 173.465 -2.328 RESID 139 (S): CA 55.777 55.777 57.640 -1.863 RESID 139 (S): CB 66.783 66.783 64.529 2.254 RESID 139 (S): H 9.601 9.601 9.376 0.225 RESID 140 (I): N 123.236 123.236 125.170 -1.934 RESID 140 (I): C 174.822 174.822 173.985 0.837 RESID 140 (I): CA 56.556 56.556 59.608 -3.052 RESID 140 (I): CB 37.629 37.629 40.647 -3.018 RESID 140 (I): H 9.066 9.066 9.137 -0.071 RESID 141 (A): N 125.375 125.375 128.863 -3.488 RESID 141 (A): C 177.131 177.131 175.409 1.722 RESID 141 (A): CA 51.117 51.117 49.390 1.727 RESID 141 (A): CB 21.403 21.403 22.041 -0.638 RESID 141 (A): H 8.790 8.790 8.799 -0.009 RESID 142 (I): N 123.744 123.744 123.546 0.198 RESID 142 (I): C 174.758 174.758 173.809 0.949 RESID 142 (I): CA 58.193 58.193 60.297 -2.104 RESID 142 (I): CB 39.082 39.082 40.490 -1.408 RESID 142 (I): H 7.973 7.973 8.338 -0.365 RESID 143 (L): N 123.041 123.041 124.521 -1.480 RESID 143 (L): CA 54.972 54.972 54.567 0.405 RESID 143 (L): CB 43.790 43.790 44.541 -0.751 RESID 143 (L): H 8.019 8.019 8.154 -0.135 RESID 144 (G): N 108.993 108.993 106.698 2.295 RESID 144 (G): CA 46.239 46.239 44.934 1.305 RESID 144 (G): H 8.581 8.581 8.399 0.182 RESID 145 (S): N 114.953 114.953 118.547 -3.594 RESID 145 (S): CA 58.614 58.614 57.215 1.399 RESID 145 (S): CB 63.966 63.966 62.307 1.659 RESID 145 (S): H 8.589 8.589 8.240 0.349 RESID 146 (Y): N 117.249 117.249 121.905 -4.656 RESID 146 (Y): CA 56.684 56.684 60.448 -3.764 RESID 146 (Y): CB 39.174 39.174 36.974 2.200 RESID 146 (Y): H 7.476 7.476 7.594 -0.118 RESID 147 (N): CA 53.886 53.886 54.008 -0.122 RESID 147 (N): CB 38.657 38.657 38.421 0.236 RESID 148 (R): N 123.288 123.288 122.938 0.350 RESID 148 (R): CA 55.535 55.535 54.956 0.579 RESID 148 (R): CB 30.764 30.764 30.019 0.745 RESID 148 (R): H 8.404 8.404 8.400 0.004 RESID 149 (G): N 107.339 107.339 109.254 -1.915 RESID 149 (G): CA 45.929 45.929 45.381 0.548 RESID 149 (G): H 8.224 8.224 7.794 0.430 RESID 150 (N): N 119.090 119.090 119.949 -0.859 RESID 150 (N): C 175.341 175.341 175.335 0.006 RESID 150 (N): CA 53.387 53.387 53.080 0.307 RESID 150 (N): CB 38.706 38.706 37.824 0.882 RESID 150 (N): H 8.309 8.309 8.665 -0.356 RESID 151 (L): N 121.177 121.177 117.564 3.613 RESID 151 (L): C 177.527 177.527 177.013 0.514 RESID 151 (L): CA 55.737 55.737 54.896 0.841 RESID 151 (L): CB 42.673 42.673 42.282 0.391 RESID 151 (L): H 7.929 7.929 7.777 0.152 RESID 152 (S): N 115.325 115.325 115.734 -0.409 RESID 152 (S): C 175.354 175.354 176.061 -0.707 RESID 152 (S): CA 57.739 57.739 57.822 -0.083 RESID 152 (S): CB 63.247 63.247 63.458 -0.211 RESID 152 (S): H 8.185 8.185 8.280 -0.095 RESID 153 (T): N 115.287 115.287 119.154 -3.867 RESID 153 (T): C 175.758 175.758 176.278 -0.520 RESID 153 (T): CA 63.577 63.577 64.596 -1.019 RESID 153 (T): CB 69.280 69.280 68.750 0.530 RESID 153 (T): H 8.134 8.134 8.765 -0.631 RESID 154 (E): N 121.501 121.501 121.355 0.146 RESID 154 (E): C 178.589 178.589 178.454 0.135 RESID 154 (E): CA 59.978 59.978 58.906 1.072 RESID 154 (E): CB 29.348 29.348 29.043 0.305 RESID 154 (E): H 8.342 8.342 8.182 0.160 RESID 155 (K): N 117.473 117.473 118.632 -1.159 RESID 155 (K): C 179.039 179.039 178.972 0.067 RESID 155 (K): CA 58.776 58.776 57.966 0.810 RESID 155 (K): CB 31.843 31.843 31.840 0.003 RESID 155 (K): H 7.752 7.752 7.797 -0.045 RESID 156 (F): N 120.254 120.254 117.171 3.083 RESID 156 (F): C 178.765 178.765 177.618 1.147 RESID 156 (F): CA 57.339 57.339 59.989 -2.650 RESID 156 (F): CB 37.037 37.037 39.055 -2.018 RESID 156 (F): H 7.072 7.072 7.432 -0.360 RESID 157 (V): N 118.268 118.268 120.539 -2.271 RESID 157 (V): C 177.861 177.861 177.529 0.332 RESID 157 (V): CA 67.455 67.455 66.668 0.787 RESID 157 (V): CB 31.863 31.863 31.771 0.092 RESID 157 (V): H 8.007 8.007 7.879 0.128 RESID 158 (E): N 117.100 117.100 119.909 -2.809 RESID 158 (E): C 179.377 179.377 178.499 0.878 RESID 158 (E): CA 59.491 59.491 59.800 -0.309 RESID 158 (E): CB 29.346 29.346 28.469 0.877 RESID 158 (E): H 7.875 7.875 8.630 -0.755 RESID 159 (E): N 119.959 119.959 119.396 0.563 RESID 159 (E): C 179.622 179.622 178.152 1.470 RESID 159 (E): CA 60.351 60.351 58.836 1.515 RESID 159 (E): CB 29.359 29.359 29.260 0.099 RESID 159 (E): H 7.746 7.746 8.319 -0.573 RESID 160 (I): N 119.530 119.530 118.726 0.804 RESID 160 (I): C 180.262 180.262 177.923 2.339 RESID 160 (I): CA 66.305 66.305 64.334 1.971 RESID 160 (I): CB 39.319 39.319 38.706 0.613 RESID 160 (I): H 8.094 8.094 7.443 0.651 RESID 161 (K): N 121.437 121.437 121.005 0.432 RESID 161 (K): C 178.518 178.518 178.948 -0.430 RESID 161 (K): CA 60.656 60.656 59.364 1.292 RESID 161 (K): CB 32.601 32.601 31.113 1.488 RESID 161 (K): H 8.500 8.500 8.460 0.040 RESID 162 (S): N 113.380 113.380 115.532 -2.152 RESID 162 (S): C 174.773 174.773 175.185 -0.412 RESID 162 (S): CA 61.208 61.208 60.905 0.303 RESID 162 (S): CB 62.725 62.725 62.998 -0.273 RESID 162 (S): H 7.653 7.653 7.752 -0.099 RESID 163 (I): N 121.115 121.115 120.675 0.440 RESID 163 (I): C 175.371 175.371 174.983 0.388 RESID 163 (I): CA 62.854 62.854 61.026 1.828 RESID 163 (I): CB 39.637 39.637 38.186 1.451 RESID 163 (I): H 7.068 7.068 7.575 -0.507 RESID 164 (A): N 120.332 120.332 121.609 -1.277 RESID 164 (A): C 178.713 178.713 177.047 1.666 RESID 164 (A): CA 52.553 52.553 51.688 0.865 RESID 164 (A): CB 19.820 19.820 19.128 0.692 RESID 164 (A): H 6.801 6.801 7.274 -0.473 RESID 165 (S): N 120.959 120.959 119.661 1.298 RESID 165 (S): C 171.079 171.079 175.176 -4.097 RESID 165 (S): CA 61.464 61.464 60.245 1.219 RESID 165 (S): CB 61.858 61.858 63.691 -1.833 RESID 165 (S): H 8.656 8.656 8.781 -0.125 RESID 166 (E): N 116.428 116.428 121.452 -5.024 RESID 166 (E): CA 54.147 54.147 54.327 -0.180 RESID 166 (E): CB 30.057 30.057 30.004 0.053 RESID 166 (E): H 7.949 7.949 8.236 -0.287 RESID 167 (P): CA 61.784 61.784 63.739 -1.955 RESID 167 (P): CB 34.469 34.469 32.068 2.401 RESID 168 (T): C 176.433 176.433 176.390 0.043 RESID 168 (T): CA 67.606 67.606 66.023 1.583 RESID 168 (T): CB 69.086 69.086 68.733 0.353 RESID 169 (E): N 118.116 118.116 120.175 -2.059 RESID 169 (E): C 177.434 177.434 177.291 0.143 RESID 169 (E): CA 58.949 58.949 58.431 0.518 RESID 169 (E): CB 28.571 28.571 29.391 -0.820 RESID 169 (E): H 9.598 9.598 8.720 0.878 RESID 170 (K): N 114.965 114.965 113.957 1.008 RESID 170 (K): C 173.967 173.967 176.478 -2.511 RESID 170 (K): CA 56.221 56.221 56.283 -0.062 RESID 170 (K): CB 33.814 33.814 32.674 1.140 RESID 170 (K): H 7.300 7.300 7.454 -0.154 RESID 171 (H): N 112.017 112.017 115.921 -3.904 RESID 171 (H): C 171.860 171.860 173.436 -1.576 RESID 171 (H): CA 57.840 57.840 56.349 1.490 RESID 171 (H): CB 33.695 33.695 33.397 0.298 RESID 171 (H): H 7.198 7.198 7.560 -0.362 RESID 172 (F): N 121.188 121.188 121.825 -0.637 RESID 172 (F): C 172.383 172.383 173.360 -0.977 RESID 172 (F): CA 55.210 55.210 57.078 -1.868 RESID 172 (F): CB 41.412 41.412 40.583 0.829 RESID 172 (F): H 7.342 7.342 8.243 -0.901 RESID 173 (F): N 120.855 120.855 123.616 -2.761 RESID 173 (F): C 173.751 173.751 173.732 0.019 RESID 173 (F): CA 55.895 55.895 56.173 -0.278 RESID 173 (F): CB 45.217 45.217 42.781 2.436 RESID 173 (F): H 8.012 8.012 8.514 -0.502 RESID 174 (N): N 118.624 118.624 118.547 0.077 RESID 174 (N): C 176.826 176.826 176.700 0.126 RESID 174 (N): CA 53.298 53.298 52.466 0.832 RESID 174 (N): CB 40.549 40.549 41.754 -1.204 RESID 174 (N): H 8.760 8.760 8.624 0.136 RESID 175 (V): N 122.779 122.779 122.584 0.195 RESID 175 (V): C 174.743 174.743 176.055 -1.312 RESID 175 (V): CA 64.542 64.542 65.364 -0.822 RESID 175 (V): CB 32.081 32.081 31.301 0.780 RESID 175 (V): H 8.349 8.349 8.134 0.215 RESID 176 (S): N 111.983 111.983 110.837 1.146 RESID 176 (S): C 174.583 174.583 173.705 0.878 RESID 176 (S): CA 57.972 57.972 58.998 -1.026 RESID 176 (S): CB 63.722 63.722 63.216 0.506 RESID 176 (S): H 7.933 7.933 7.950 -0.017 RESID 177 (D): N 122.321 122.321 121.684 0.637 RESID 177 (D): C 178.008 178.008 175.721 2.287 RESID 177 (D): CA 54.315 54.315 52.945 1.370 RESID 177 (D): CB 41.687 41.687 42.476 -0.789 RESID 177 (D): H 7.696 7.696 7.447 0.249 RESID 178 (E): N 128.610 128.610 126.158 2.452 RESID 178 (E): C 177.787 177.787 177.735 0.052 RESID 178 (E): CA 59.124 59.124 58.234 0.890 RESID 178 (E): CB 29.724 29.724 29.509 0.215 RESID 178 (E): H 9.211 9.211 8.878 0.333 RESID 179 (L): N 117.532 117.532 119.918 -2.386 RESID 179 (L): C 178.646 178.646 178.588 0.058 RESID 179 (L): CA 55.075 55.075 56.200 -1.125 RESID 179 (L): CB 41.784 41.784 40.816 0.968 RESID 179 (L): H 8.683 8.683 8.607 0.076 RESID 180 (A): N 123.387 123.387 122.643 0.744 RESID 180 (A): C 178.175 178.175 179.105 -0.930 RESID 180 (A): CA 55.957 55.957 54.906 1.051 RESID 180 (A): CB 19.321 19.321 18.091 1.230 RESID 180 (A): H 7.627 7.627 7.905 -0.278 RESID 181 (L): N 114.375 114.375 118.385 -4.010 RESID 181 (L): C 178.681 178.681 178.692 -0.011 RESID 181 (L): CA 58.132 58.132 57.188 0.944 RESID 181 (L): CB 41.138 41.138 41.479 -0.341 RESID 181 (L): H 7.638 7.638 7.391 0.247 RESID 182 (V): N 113.683 113.683 119.116 -5.433 RESID 182 (V): C 178.401 178.401 177.847 0.554 RESID 182 (V): CA 65.175 65.175 66.834 -1.659 RESID 182 (V): CB 31.975 31.975 31.281 0.694 RESID 182 (V): H 7.448 7.448 7.259 0.189 RESID 183 (T): N 116.081 116.081 117.370 -1.289 RESID 183 (T): C 176.701 176.701 176.673 0.028 RESID 183 (T): CA 66.999 66.999 67.073 -0.074 RESID 183 (T): CB 67.885 67.885 68.601 -0.716 RESID 183 (T): H 7.527 7.527 7.790 -0.263 RESID 184 (I): N 124.157 124.157 122.272 1.885 RESID 184 (I): C 177.072 177.072 177.616 -0.544 RESID 184 (I): CA 66.514 66.514 65.582 0.932 RESID 184 (I): CB 38.229 38.229 36.945 1.284 RESID 184 (I): H 8.406 8.406 7.351 1.055 RESID 185 (V): N 115.165 115.165 120.161 -4.996 RESID 185 (V): C 178.544 178.544 178.101 0.443 RESID 185 (V): CA 67.002 67.002 66.793 0.209 RESID 185 (V): CB 31.006 31.006 31.423 -0.417 RESID 185 (V): H 7.429 7.429 8.057 -0.628 RESID 186 (K): N 119.326 119.326 116.986 2.340 RESID 186 (K): C 179.109 179.109 178.198 0.911 RESID 186 (K): CA 59.496 59.496 59.112 0.384 RESID 186 (K): CB 32.866 32.866 31.887 0.979 RESID 186 (K): H 7.659 7.659 8.187 -0.527 RESID 187 (T): N 116.582 116.582 115.567 1.015 RESID 187 (T): C 177.056 177.056 176.315 0.741 RESID 187 (T): CA 66.358 66.358 65.544 0.814 RESID 187 (T): CB 69.105 69.105 69.408 -0.303 RESID 187 (T): H 8.377 8.377 7.311 1.066 RESID 188 (L): N 121.469 121.469 121.279 0.190 RESID 188 (L): C 178.177 178.177 178.348 -0.171 RESID 188 (L): CA 57.524 57.524 56.770 0.754 RESID 188 (L): CB 42.316 42.316 41.530 0.786 RESID 188 (L): H 8.262 8.262 8.517 -0.255 RESID 189 (G): N 104.655 104.655 104.912 -0.257 RESID 189 (G): C 174.400 174.400 174.924 -0.524 RESID 189 (G): CA 45.967 45.967 45.339 0.628 RESID 189 (G): H 7.898 7.898 7.670 0.228 RESID 190 (E): N 119.430 119.430 119.596 -0.166 RESID 190 (E): C 176.344 176.344 177.268 -0.924 RESID 190 (E): CA 56.871 56.871 54.792 2.079 RESID 190 (E): CB 30.653 30.653 30.993 -0.340 RESID 190 (E): H 7.630 7.630 7.531 0.099 RESID 191 (R): N 121.191 121.191 118.148 3.043 RESID 191 (R): C 175.205 175.205 175.507 -0.302 RESID 191 (R): CA 56.061 56.061 56.883 -0.822 RESID 191 (R): CB 30.856 30.856 30.555 0.301 RESID 191 (R): H 8.126 8.126 8.755 -0.629 N HA C CA CB H RESID 3 (Q): 1.881 ----- -0.002 1.208 0.213 0.389 RESID 4 (L): -0.872 ----- -0.843 1.878 1.876 -1.441 RESID 5 (D): 3.207 ----- -1.747 -0.019 1.477 0.210 RESID 6 (I): -2.009 ----- ----- 0.247 -1.926 -0.442 RESID 7 (V): -0.038 ----- ----- 0.480 -1.306 -0.259 RESID 8 (I): -0.081 ----- ----- 1.785 -0.759 -0.402 RESID 9 (V): 1.400 ----- -0.936 0.561 -1.041 0.620 RESID 10 (L): -4.210 ----- -1.119 0.863 0.751 0.444 RESID 11 (D): 3.632 ----- -1.721 0.221 -1.264 -0.721 RESID 12 (G): 1.537 ----- 1.840 0.604 ----- 0.279 RESID 13 (S): -2.897 ----- -1.978 0.674 -0.501 -0.030 RESID 14 (N): -2.164 ----- -1.194 -0.374 -0.523 -0.045 RESID 15 (S): -2.900 ----- 0.872 1.140 -1.226 0.604 RESID 16 (I): 5.451 ----- 0.002 -0.730 -4.710 0.081 RESID 17 (Y): 1.760 ----- ----- -0.989 4.768 -0.280 RESID 18 (P): ----- ----- 0.031 -0.659 0.678 ----- RESID 19 (W): 2.264 ----- -0.126 0.798 -0.266 0.072 RESID 20 (D): -6.648 ----- 0.493 -0.855 0.926 -0.204 RESID 21 (S): -2.766 ----- -0.222 0.456 0.097 -0.259 RESID 22 (V): 1.465 ----- 0.355 0.597 0.035 -0.098 RESID 23 (T): -3.129 ----- 1.195 -0.047 -0.312 -0.565 RESID 24 (A): -0.992 ----- -0.420 0.591 0.434 0.028 RESID 25 (F): -1.712 ----- ----- 0.666 -0.260 -0.679 RESID 26 (L): -4.349 ----- ----- -0.319 1.040 -0.508 RESID 27 (N): -4.143 ----- ----- 0.679 2.408 -0.666 RESID 28 (D): -3.663 ----- ----- -0.957 -0.330 -0.037 RESID 29 (L): -4.169 ----- ----- -0.039 0.416 0.356 RESID 30 (L): -3.527 ----- 0.105 0.315 1.034 -0.184 RESID 31 (E): -4.168 ----- -0.746 -0.566 -0.418 -0.262 RESID 32 (R): -2.384 ----- -1.287 -1.526 -0.047 -0.451 RESID 33 (M): -1.360 ----- -0.891 0.257 2.564 0.187 RESID 34 (D): -0.197 ----- -1.226 -0.884 0.211 0.192 RESID 35 (I): -1.713 ----- 0.640 0.210 2.442 -0.448 RESID 36 (G): -0.888 ----- ----- 0.169 ----- 0.697 RESID 37 (P): ----- ----- 2.330 0.538 -0.618 ----- RESID 38 (K): 1.451 ----- 1.320 -1.290 0.347 0.490 RESID 39 (Q): 3.471 ----- 1.014 1.052 -2.655 0.054 RESID 40 (T): 10.913 ----- -1.365 0.580 2.515 -0.044 RESID 41 (Q): 1.403 ----- -0.661 -0.884 4.038 0.798 RESID 42 (V): -1.611 ----- -1.915 0.673 3.051 -0.085 RESID 43 (G): -2.752 ----- -0.593 0.380 ----- -0.022 RESID 44 (I): -6.620 ----- -0.938 0.094 0.945 -1.080 RESID 45 (V): 0.511 ----- -1.209 -0.712 1.153 0.067 RESID 46 (Q): -0.969 ----- -0.790 0.305 0.128 0.871 RESID 47 (Y): 4.482 ----- -0.639 -0.950 2.305 1.132 RESID 48 (G): -1.694 ----- -0.588 1.817 ----- -0.592 RESID 49 (E): 6.697 ----- -1.440 0.116 1.261 0.604 RESID 50 (N): -3.156 ----- 1.036 -1.444 -0.706 -0.218 RESID 51 (V): -0.826 ----- -0.957 0.808 0.735 0.084 RESID 52 (T): 1.624 ----- 0.192 1.040 0.974 0.204 RESID 53 (H): 4.363 ----- 1.382 3.153 1.468 0.594 RESID 54 (E): 2.514 ----- 2.665 -0.085 -1.787 -0.082 RESID 55 (F): -9.995 ----- -0.790 0.516 -1.129 -0.580 RESID 56 (N): 0.592 ----- ----- -0.785 0.230 -0.243 RESID 57 (L): ----- ----- -2.176 0.840 1.176 ----- RESID 58 (N): -7.213 ----- 1.565 -2.719 0.821 -0.462 RESID 59 (K): 2.814 ----- 1.431 4.146 1.295 0.654 RESID 60 (Y): -3.303 ----- 1.647 -0.557 1.256 1.435 RESID 61 (S): -5.948 ----- -2.228 -1.962 -0.501 -0.803 RESID 62 (S): -1.542 ----- 0.031 -0.262 1.014 -0.242 RESID 63 (T): 1.403 ----- -0.606 1.154 -1.462 0.749 RESID 64 (E): -2.556 ----- 0.301 0.651 0.201 0.227 RESID 65 (E): -5.019 ----- ----- -0.250 1.743 -0.369 RESID 66 (V): -0.848 ----- -1.229 0.169 0.202 -0.292 RESID 67 (L): -2.363 ----- 1.738 0.111 0.281 -0.247 RESID 68 (V): -1.586 ----- 2.425 0.183 0.602 -1.235 RESID 69 (A): -1.845 ----- 2.480 0.092 2.045 -0.719 RESID 70 (A): -1.753 ----- -0.290 -0.481 -0.494 0.686 RESID 71 (K): -3.514 ----- -0.609 -0.054 0.476 -0.642 RESID 72 (K): -6.308 ----- -0.521 -2.251 -0.197 -0.444 RESID 73 (I): -2.327 ----- 1.786 0.791 0.338 -1.299 RESID 74 (V): 4.234 ----- -0.013 0.359 0.233 0.587 RESID 75 (Q): -2.522 ----- ----- 0.355 -2.283 0.645 RESID 76 (R): 5.543 ----- 3.115 2.175 -1.046 1.014 RESID 77 (G): 1.297 ----- 1.494 0.390 ----- -0.179 RESID 78 (G): -2.285 ----- -0.848 1.847 ----- -0.148 RESID 79 (R): 0.778 ----- -1.384 2.161 -0.793 0.412 RESID 80 (Q): -2.746 ----- 0.273 -0.429 2.290 -0.225 RESID 81 (T): -2.134 ----- 2.146 0.361 1.563 2.558 RESID 82 (M): 1.431 ----- -1.846 -2.174 -5.014 -0.538 RESID 83 (T): 3.470 ----- -0.989 -0.210 0.123 -2.600 RESID 84 (A): 2.098 ----- 0.531 1.091 -1.365 2.163 RESID 85 (L): 1.350 ----- 2.516 0.925 -0.039 0.627 RESID 86 (G): 2.694 ----- -2.088 0.325 ----- 1.062 RESID 87 (I): -2.221 ----- 0.208 2.317 2.371 -0.236 RESID 88 (D): -2.180 ----- 0.192 -0.623 2.135 0.410 RESID 89 (T): -4.184 ----- -0.131 3.140 -1.867 0.796 RESID 90 (A): 0.045 ----- 0.067 1.284 0.602 -0.020 RESID 91 (R): -0.698 ----- -0.055 1.573 -0.073 0.064 RESID 92 (K): -3.714 ----- 0.632 1.185 0.994 0.436 RESID 93 (E): -4.940 ----- 1.530 -0.380 3.065 0.663 RESID 94 (A): -1.971 ----- 0.209 2.247 0.176 1.073 RESID 95 (F): -7.163 ----- 0.751 0.798 -1.308 -0.619 RESID 96 (T): -6.401 ----- ----- 0.268 1.354 -0.859 RESID 98 (A): ----- ----- 0.727 0.794 -0.045 ----- RESID 99 (R): -1.601 ----- -2.038 1.726 -0.458 -0.742 RESID 100 (G): -4.845 ----- 0.464 0.767 ----- -0.396 RESID 101 (A): 0.191 ----- 0.152 0.920 -1.658 0.081 RESID 102 (R): 2.961 ----- -0.522 0.312 1.346 0.035 RESID 103 (R): 4.690 ----- ----- 1.736 0.649 -0.013 RESID 104 (G): 0.261 ----- ----- 1.083 ----- 0.483 RESID 105 (V): -1.363 ----- 1.554 1.285 -0.619 -1.382 RESID 106 (K): 2.261 ----- -0.735 0.701 2.475 -0.319 RESID 107 (K): 1.312 ----- 0.540 -0.504 3.164 0.268 RESID 108 (V): -3.256 ----- -0.737 -0.667 2.682 -0.270 RESID 109 (M): -2.645 ----- 0.298 -0.584 4.579 0.150 RESID 110 (V): -2.604 ----- ----- -0.560 1.274 -0.849 RESID 111 (I): 0.514 ----- -0.741 1.853 -0.633 0.371 RESID 112 (V): 1.299 ----- 0.116 0.419 -0.722 0.143 RESID 113 (T): -0.484 ----- -1.864 1.052 -2.438 -0.229 RESID 114 (D): -0.641 ----- 1.684 -0.102 -0.192 -1.433 RESID 115 (G): -4.555 ----- -2.052 1.067 ----- -0.729 RESID 116 (E): -2.423 ----- -1.088 -0.857 -2.369 -1.286 RESID 117 (S): -0.934 ----- 2.734 -1.969 4.436 -0.602 RESID 118 (H): -7.274 ----- 2.381 3.169 0.835 0.852 RESID 119 (D): -0.056 ----- ----- -0.830 -2.561 -0.253 RESID 120 (N): ----- ----- ----- 3.274 -0.363 ----- RESID 121 (H): ----- ----- ----- -2.428 -0.497 ----- RESID 122 (R): -1.391 ----- ----- -4.549 1.530 -1.181 RESID 123 (L): 1.926 ----- ----- 0.352 1.145 -0.860 RESID 124 (K): -2.685 ----- ----- 1.355 0.160 0.473 RESID 125 (K): -0.733 ----- ----- -0.772 -0.911 0.014 RESID 126 (V): -1.655 ----- 0.063 -0.158 0.243 -0.651 RESID 127 (I): -0.941 ----- -0.663 -0.989 -2.655 0.422 RESID 128 (Q): 1.670 ----- 0.228 -0.021 -0.273 -0.108 RESID 129 (D): -2.791 ----- 1.385 0.079 -1.184 0.372 RESID 130 (C): -2.154 ----- 0.310 3.152 0.840 -0.496 RESID 131 (E): 0.512 ----- 1.761 -0.559 -0.114 0.340 RESID 132 (D): 1.239 ----- -0.216 0.267 -0.532 1.017 RESID 133 (E): -0.462 ----- -0.489 -0.116 0.883 -0.602 RESID 134 (N): 0.224 ----- 0.163 0.594 0.946 0.316 RESID 135 (I): -1.200 ----- -0.159 0.131 0.256 -0.528 RESID 136 (Q): 4.374 ----- -0.135 0.520 1.069 -0.576 RESID 137 (R): 1.746 ----- 1.456 1.046 -1.433 1.444 RESID 138 (F): 0.771 ----- 0.682 -0.201 -0.874 -0.048 RESID 139 (S): 0.021 ----- -2.328 -1.863 2.254 0.225 RESID 140 (I): -1.934 ----- 0.837 -3.052 -3.018 -0.071 RESID 141 (A): -3.488 ----- 1.722 1.727 -0.638 -0.009 RESID 142 (I): 0.198 ----- 0.949 -2.104 -1.408 -0.365 RESID 143 (L): -1.480 ----- ----- 0.405 -0.751 -0.135 RESID 144 (G): 2.295 ----- ----- 1.305 ----- 0.182 RESID 145 (S): -3.594 ----- ----- 1.399 1.659 0.349 RESID 146 (Y): -4.656 ----- ----- -3.764 2.200 -0.118 RESID 147 (N): ----- ----- ----- -0.122 0.236 ----- RESID 148 (R): 0.350 ----- ----- 0.579 0.745 0.004 RESID 149 (G): -1.915 ----- ----- 0.548 ----- 0.430 RESID 150 (N): -0.859 ----- 0.006 0.307 0.882 -0.356 RESID 151 (L): 3.613 ----- 0.514 0.841 0.391 0.152 RESID 152 (S): -0.409 ----- -0.707 -0.083 -0.211 -0.095 RESID 153 (T): -3.867 ----- -0.520 -1.019 0.530 -0.631 RESID 154 (E): 0.146 ----- 0.135 1.072 0.305 0.160 RESID 155 (K): -1.159 ----- 0.067 0.810 0.003 -0.045 RESID 156 (F): 3.083 ----- 1.147 -2.650 -2.018 -0.360 RESID 157 (V): -2.271 ----- 0.332 0.787 0.092 0.128 RESID 158 (E): -2.809 ----- 0.878 -0.309 0.877 -0.755 RESID 159 (E): 0.563 ----- 1.470 1.515 0.099 -0.573 RESID 160 (I): 0.804 ----- 2.339 1.971 0.613 0.651 RESID 161 (K): 0.432 ----- -0.430 1.292 1.488 0.040 RESID 162 (S): -2.152 ----- -0.412 0.303 -0.273 -0.099 RESID 163 (I): 0.440 ----- 0.388 1.828 1.451 -0.507 RESID 164 (A): -1.277 ----- 1.666 0.865 0.692 -0.473 RESID 165 (S): 1.298 ----- -4.097 1.219 -1.833 -0.125 RESID 166 (E): -5.024 ----- ----- -0.180 0.053 -0.287 RESID 167 (P): ----- ----- ----- -1.955 2.401 ----- RESID 168 (T): ----- ----- 0.043 1.583 0.353 ----- RESID 169 (E): -2.059 ----- 0.143 0.518 -0.820 0.878 RESID 170 (K): 1.008 ----- -2.511 -0.062 1.140 -0.154 RESID 171 (H): -3.904 ----- -1.576 1.490 0.298 -0.362 RESID 172 (F): -0.637 ----- -0.977 -1.868 0.829 -0.901 RESID 173 (F): -2.761 ----- 0.019 -0.278 2.436 -0.502 RESID 174 (N): 0.077 ----- 0.126 0.832 -1.204 0.136 RESID 175 (V): 0.195 ----- -1.312 -0.822 0.780 0.215 RESID 176 (S): 1.146 ----- 0.878 -1.026 0.506 -0.017 RESID 177 (D): 0.637 ----- 2.287 1.370 -0.789 0.249 RESID 178 (E): 2.452 ----- 0.052 0.890 0.215 0.333 RESID 179 (L): -2.386 ----- 0.058 -1.125 0.968 0.076 RESID 180 (A): 0.744 ----- -0.930 1.051 1.230 -0.278 RESID 181 (L): -4.010 ----- -0.011 0.944 -0.341 0.247 RESID 182 (V): -5.433 ----- 0.554 -1.659 0.694 0.189 RESID 183 (T): -1.289 ----- 0.028 -0.074 -0.716 -0.263 RESID 184 (I): 1.885 ----- -0.544 0.932 1.284 1.055 RESID 185 (V): -4.996 ----- 0.443 0.209 -0.417 -0.628 RESID 186 (K): 2.340 ----- 0.911 0.384 0.979 -0.527 RESID 187 (T): 1.015 ----- 0.741 0.814 -0.303 1.066 RESID 188 (L): 0.190 ----- -0.171 0.754 0.786 -0.255 RESID 189 (G): -0.257 ----- -0.524 0.628 ----- 0.228 RESID 190 (E): -0.166 ----- -0.924 2.079 -0.340 0.099 RESID 191 (R): 3.043 ----- -0.302 -0.822 0.301 -0.629 DATA CS_STAT_INFO N RMS: 3.058 ppm Count: 180 Average Difference: 0.830 +/- 2.952 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.238 ppm Count: 156 Average Difference: -0.044 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 189 Average Difference: -0.265 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.518 ppm Count: 176 Average Difference: -0.297 +/- 1.493 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 180 Average Difference: 0.042 +/- 0.642 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.468 115.468 121.595 -6.127 RESID 2 (T): C 174.211 174.211 174.071 0.140 RESID 2 (T): CA 61.939 61.939 62.131 -0.192 RESID 2 (T): CB 70.018 70.018 68.315 1.703 RESID 2 (T): H 8.002 8.002 8.735 -0.733 RESID 3 (Q): N 122.804 122.804 126.072 -3.268 RESID 3 (Q): C 174.443 174.443 174.631 -0.188 RESID 3 (Q): CA 56.560 56.560 55.489 1.071 RESID 3 (Q): CB 30.049 30.049 29.193 0.856 RESID 3 (Q): H 8.225 8.225 7.989 0.236 RESID 4 (L): N 120.941 120.941 121.439 -0.498 RESID 4 (L): C 174.867 174.867 174.670 0.197 RESID 4 (L): CA 54.500 54.500 54.391 0.109 RESID 4 (L): CB 47.427 47.427 44.894 2.533 RESID 4 (L): H 6.832 6.832 8.001 -1.169 RESID 5 (D): N 125.936 125.936 122.620 3.316 RESID 5 (D): C 173.417 173.417 175.426 -2.009 RESID 5 (D): CA 54.607 54.607 54.369 0.238 RESID 5 (D): CB 42.393 42.393 41.983 0.410 RESID 5 (D): H 8.760 8.760 8.341 0.419 RESID 6 (I): N 122.489 122.489 124.149 -1.660 RESID 6 (I): CA 60.118 60.118 59.657 0.461 RESID 6 (I): CB 39.794 39.794 41.740 -1.946 RESID 6 (I): H 8.897 8.897 9.223 -0.326 RESID 7 (V): N 124.979 124.979 125.443 -0.464 RESID 7 (V): CA 60.066 60.066 59.453 0.613 RESID 7 (V): CB 34.162 34.162 35.439 -1.277 RESID 7 (V): H 9.009 9.009 8.374 0.635 RESID 8 (I): N 127.861 127.861 128.229 -0.368 RESID 8 (I): CA 59.841 59.841 58.297 1.544 RESID 8 (I): CB 38.016 38.016 38.139 -0.123 RESID 8 (I): H 8.758 8.758 9.228 -0.470 RESID 9 (V): N 129.205 129.205 127.888 1.317 RESID 9 (V): C 173.949 173.949 174.950 -1.001 RESID 9 (V): CA 61.475 61.475 61.013 0.462 RESID 9 (V): CB 32.396 32.396 32.445 -0.049 RESID 9 (V): H 9.713 9.713 9.223 0.490 RESID 10 (L): N 123.753 123.753 127.090 -3.337 RESID 10 (L): C 174.175 174.175 174.561 -0.386 RESID 10 (L): CA 53.726 53.726 52.960 0.766 RESID 10 (L): CB 44.609 44.609 44.694 -0.085 RESID 10 (L): H 9.261 9.261 9.354 -0.093 RESID 11 (D): N 125.333 125.333 119.596 5.737 RESID 11 (D): C 174.405 174.405 176.315 -1.910 RESID 11 (D): CA 53.553 53.553 52.036 1.517 RESID 11 (D): CB 41.590 41.590 43.677 -2.087 RESID 11 (D): H 7.867 7.867 8.375 -0.508 RESID 12 (G): N 113.584 113.584 111.210 2.374 RESID 12 (G): C 176.010 176.010 174.429 1.581 RESID 12 (G): CA 44.714 44.714 44.312 0.402 RESID 12 (G): H 8.825 8.825 8.276 0.549 RESID 13 (S): N 114.408 114.408 116.558 -2.150 RESID 13 (S): C 173.728 173.728 175.075 -1.347 RESID 13 (S): CA 58.607 58.607 59.838 -1.231 RESID 13 (S): CB 64.366 64.366 64.451 -0.085 RESID 13 (S): H 8.668 8.668 8.241 0.427 RESID 14 (N): N 117.122 117.122 119.083 -1.961 RESID 14 (N): C 175.323 175.323 175.918 -0.595 RESID 14 (N): CA 55.132 55.132 54.922 0.210 RESID 14 (N): CB 37.735 37.735 38.758 -1.023 RESID 14 (N): H 8.800 8.800 8.349 0.451 RESID 15 (S): N 109.840 109.840 112.197 -2.357 RESID 15 (S): C 175.252 175.252 174.790 0.462 RESID 15 (S): CA 60.352 60.352 58.545 1.807 RESID 15 (S): CB 62.281 62.281 63.422 -1.141 RESID 15 (S): H 8.949 8.949 8.061 0.888 RESID 16 (I): N 125.955 125.955 122.983 2.972 RESID 16 (I): C 175.772 175.772 175.868 -0.096 RESID 16 (I): CA 59.419 59.419 59.776 -0.358 RESID 16 (I): CB 34.858 34.858 38.463 -3.605 RESID 16 (I): H 7.463 7.463 7.148 0.315 RESID 17 (Y): N 125.148 125.148 126.067 -0.919 RESID 17 (Y): CA 55.534 55.534 56.858 -1.324 RESID 17 (Y): CB 42.633 42.633 37.491 5.142 RESID 17 (Y): H 8.097 8.097 8.392 -0.295 RESID 18 (P): C 177.356 177.356 177.517 -0.161 RESID 18 (P): CA 62.705 62.705 63.348 -0.643 RESID 18 (P): CB 32.970 32.970 32.128 0.842 RESID 19 (W): N 125.777 125.777 126.480 -0.703 RESID 19 (W): C 177.067 177.067 177.321 -0.254 RESID 19 (W): CA 59.646 59.646 59.303 0.343 RESID 19 (W): CB 29.690 29.690 29.797 -0.107 RESID 19 (W): H 9.064 9.064 8.992 0.072 RESID 20 (D): N 112.639 112.639 120.601 -7.962 RESID 20 (D): C 178.681 178.681 178.491 0.190 RESID 20 (D): CA 56.214 56.214 57.808 -1.594 RESID 20 (D): CB 40.384 40.384 40.766 -0.382 RESID 20 (D): H 8.476 8.476 8.712 -0.236 RESID 21 (S): N 113.464 113.464 115.715 -2.251 RESID 21 (S): C 176.264 176.264 176.446 -0.182 RESID 21 (S): CA 61.853 61.853 61.946 -0.093 RESID 21 (S): CB 63.207 63.207 63.229 -0.022 RESID 21 (S): H 7.436 7.436 7.874 -0.438 RESID 22 (V): N 123.136 123.136 121.669 1.467 RESID 22 (V): C 177.581 177.581 176.943 0.638 RESID 22 (V): CA 66.778 66.778 65.154 1.624 RESID 22 (V): CB 30.884 30.884 31.201 -0.317 RESID 22 (V): H 7.130 7.130 7.933 -0.803 RESID 23 (T): N 110.025 110.025 114.163 -4.138 RESID 23 (T): C 177.587 177.587 176.439 1.148 RESID 23 (T): CA 66.080 66.080 66.146 -0.066 RESID 23 (T): CB 68.089 68.089 68.407 -0.318 RESID 23 (T): H 7.637 7.637 7.888 -0.251 RESID 24 (A): N 123.457 123.457 124.081 -0.624 RESID 24 (A): C 178.927 178.927 178.875 0.052 RESID 24 (A): CA 55.464 55.464 54.840 0.624 RESID 24 (A): CB 18.491 18.491 18.301 0.190 RESID 24 (A): H 7.768 7.768 7.679 0.089 RESID 25 (F): N 118.072 118.072 120.488 -2.416 RESID 25 (F): CA 61.317 61.317 61.508 -0.191 RESID 25 (F): CB 38.938 38.938 39.225 -0.287 RESID 25 (F): H 7.064 7.064 8.026 -0.962 RESID 26 (L): N 115.251 115.251 119.058 -3.807 RESID 26 (L): CA 57.703 57.703 57.505 0.198 RESID 26 (L): CB 42.305 42.305 40.481 1.824 RESID 26 (L): H 8.016 8.016 8.638 -0.622 RESID 27 (N): N 114.759 114.759 119.551 -4.792 RESID 27 (N): CA 57.523 57.523 56.917 0.606 RESID 27 (N): CB 40.709 40.709 38.312 2.397 RESID 27 (N): H 7.842 7.842 8.500 -0.658 RESID 28 (D): N 116.899 116.899 119.925 -3.026 RESID 28 (D): CA 56.609 56.609 57.090 -0.481 RESID 28 (D): CB 40.438 40.438 40.855 -0.417 RESID 28 (D): H 7.802 7.802 8.250 -0.448 RESID 29 (L): N 118.230 118.230 121.756 -3.526 RESID 29 (L): CA 57.824 57.824 57.811 0.013 RESID 29 (L): CB 42.013 42.013 41.691 0.322 RESID 29 (L): H 7.970 7.970 7.734 0.236 RESID 30 (L): N 114.781 114.781 118.494 -3.713 RESID 30 (L): C 178.917 178.917 178.892 0.025 RESID 30 (L): CA 57.693 57.693 57.305 0.388 RESID 30 (L): CB 41.544 41.544 40.861 0.683 RESID 30 (L): H 8.000 8.000 8.387 -0.387 RESID 31 (E): N 113.705 113.705 117.191 -3.486 RESID 31 (E): C 177.554 177.554 178.022 -0.468 RESID 31 (E): CA 58.445 58.445 58.442 0.003 RESID 31 (E): CB 29.424 29.424 29.657 -0.233 RESID 31 (E): H 7.880 7.880 8.103 -0.223 RESID 32 (R): N 114.470 114.470 116.196 -1.726 RESID 32 (R): C 175.851 175.851 176.660 -0.809 RESID 32 (R): CA 55.549 55.549 56.694 -1.145 RESID 32 (R): CB 30.586 30.586 30.821 -0.235 RESID 32 (R): H 7.014 7.014 7.405 -0.391 RESID 33 (M): N 116.853 116.853 119.134 -2.281 RESID 33 (M): C 174.809 174.809 175.644 -0.835 RESID 33 (M): CA 54.694 54.694 53.914 0.780 RESID 33 (M): CB 35.436 35.436 32.158 3.278 RESID 33 (M): H 7.528 7.528 7.418 0.110 RESID 34 (D): N 123.345 123.345 126.623 -3.278 RESID 34 (D): C 173.878 173.878 175.227 -1.349 RESID 34 (D): CA 53.172 53.172 53.934 -0.762 RESID 34 (D): CB 40.891 40.891 40.681 0.210 RESID 34 (D): H 8.784 8.784 8.738 0.046 RESID 35 (I): N 123.293 123.293 126.082 -2.789 RESID 35 (I): C 176.589 176.589 176.207 0.382 RESID 35 (I): CA 58.830 58.830 59.172 -0.342 RESID 35 (I): CB 38.073 38.073 35.566 2.507 RESID 35 (I): H 7.188 7.188 7.706 -0.518 RESID 36 (G): N 112.822 112.822 113.985 -1.163 RESID 36 (G): CA 45.744 45.744 44.872 0.872 RESID 36 (G): H 8.748 8.748 7.821 0.927 RESID 37 (P): C 178.427 178.427 176.930 1.497 RESID 37 (P): CA 64.849 64.849 64.552 0.298 RESID 37 (P): CB 32.202 32.202 32.507 -0.305 RESID 38 (K): N 116.281 116.281 116.238 0.043 RESID 38 (K): C 176.306 176.306 174.951 1.355 RESID 38 (K): CA 54.664 54.664 56.511 -1.847 RESID 38 (K): CB 32.645 32.645 32.323 0.322 RESID 38 (K): H 8.262 8.262 7.980 0.282 RESID 39 (Q): N 121.587 121.587 118.301 3.286 RESID 39 (Q): C 176.105 176.105 174.946 1.159 RESID 39 (Q): CA 55.448 55.448 54.293 1.155 RESID 39 (Q): CB 29.540 29.540 31.982 -2.442 RESID 39 (Q): H 7.680 7.680 7.785 -0.105 RESID 40 (T): N 124.944 124.944 114.417 10.527 RESID 40 (T): C 172.592 172.592 173.571 -0.979 RESID 40 (T): CA 63.650 63.650 63.148 0.502 RESID 40 (T): CB 69.597 69.597 66.862 2.735 RESID 40 (T): H 8.525 8.525 8.647 -0.122 RESID 41 (Q): N 122.782 122.782 122.631 0.151 RESID 41 (Q): C 174.312 174.312 174.492 -0.180 RESID 41 (Q): CA 55.149 55.149 55.562 -0.413 RESID 41 (Q): CB 33.926 33.926 29.913 4.013 RESID 41 (Q): H 8.821 8.821 7.942 0.879 RESID 42 (V): N 118.560 118.560 121.313 -2.753 RESID 42 (V): C 173.505 173.505 175.446 -1.941 RESID 42 (V): CA 60.005 60.005 59.453 0.552 RESID 42 (V): CB 36.835 36.835 33.812 3.023 RESID 42 (V): H 8.135 8.135 8.278 -0.143 RESID 43 (G): N 110.800 110.800 113.337 -2.537 RESID 43 (G): C 172.196 172.196 172.683 -0.487 RESID 43 (G): CA 43.290 43.290 42.984 0.306 RESID 43 (G): H 8.606 8.606 8.409 0.197 RESID 44 (I): N 115.225 115.225 123.835 -8.610 RESID 44 (I): C 174.136 174.136 175.407 -1.271 RESID 44 (I): CA 60.846 60.846 60.975 -0.129 RESID 44 (I): CB 41.252 41.252 39.337 1.915 RESID 44 (I): H 7.361 7.361 8.550 -1.189 RESID 45 (V): N 126.880 126.880 126.318 0.562 RESID 45 (V): C 173.113 173.113 174.222 -1.109 RESID 45 (V): CA 59.832 59.832 60.524 -0.692 RESID 45 (V): CB 35.735 35.735 35.376 0.359 RESID 45 (V): H 9.245 9.245 9.298 -0.053 RESID 46 (Q): N 124.650 124.650 126.506 -1.856 RESID 46 (Q): C 173.879 173.879 174.385 -0.506 RESID 46 (Q): CA 53.759 53.759 53.490 0.269 RESID 46 (Q): CB 32.485 32.485 32.864 -0.378 RESID 46 (Q): H 9.333 9.333 9.244 0.089 RESID 47 (Y): N 123.588 123.588 123.494 0.094 RESID 47 (Y): C 172.762 172.762 174.098 -1.336 RESID 47 (Y): CA 55.419 55.419 55.239 0.180 RESID 47 (Y): CB 44.504 44.504 42.001 2.503 RESID 47 (Y): H 9.300 9.300 9.172 0.128 RESID 48 (G): N 107.867 107.867 109.434 -1.567 RESID 48 (G): C 172.936 172.936 173.895 -0.959 RESID 48 (G): CA 48.040 48.040 46.329 1.711 RESID 48 (G): H 7.894 7.894 8.057 -0.163 RESID 49 (E): N 127.160 127.160 120.732 6.428 RESID 49 (E): C 174.960 174.960 176.493 -1.533 RESID 49 (E): CA 58.254 58.254 58.633 -0.379 RESID 49 (E): CB 30.943 30.943 29.932 1.011 RESID 49 (E): H 9.355 9.355 8.609 0.746 RESID 50 (N): N 112.730 112.730 114.110 -1.380 RESID 50 (N): C 174.229 174.229 173.203 1.026 RESID 50 (N): CA 50.806 50.806 52.471 -1.665 RESID 50 (N): CB 41.127 41.127 42.062 -0.936 RESID 50 (N): H 7.494 7.494 7.713 -0.219 RESID 51 (V): N 118.965 118.965 120.110 -1.145 RESID 51 (V): C 174.904 174.904 175.304 -0.400 RESID 51 (V): CA 62.730 62.730 61.764 0.966 RESID 51 (V): CB 34.034 34.034 33.108 0.926 RESID 51 (V): H 8.647 8.647 8.456 0.191 RESID 52 (T): N 122.865 122.865 123.723 -0.858 RESID 52 (T): C 173.383 173.383 173.126 0.257 RESID 52 (T): CA 61.809 61.809 61.008 0.801 RESID 52 (T): CB 71.943 71.943 70.579 1.363 RESID 52 (T): H 9.183 9.183 9.201 -0.018 RESID 53 (H): N 126.441 126.441 123.067 3.374 RESID 53 (H): C 175.728 175.728 174.985 0.743 RESID 53 (H): CA 57.162 57.162 53.820 3.342 RESID 53 (H): CB 31.084 31.084 30.068 1.016 RESID 53 (H): H 8.995 8.995 8.340 0.655 RESID 54 (E): N 126.720 126.720 123.191 3.529 RESID 54 (E): C 178.106 178.106 176.594 1.512 RESID 54 (E): CA 57.886 57.886 58.059 -0.173 RESID 54 (E): CB 28.570 28.570 30.310 -1.740 RESID 54 (E): H 8.901 8.901 8.820 0.081 RESID 55 (F): N 106.460 106.460 118.649 -12.189 RESID 55 (F): C 174.320 174.320 174.489 -0.169 RESID 55 (F): CA 57.044 57.044 57.450 -0.406 RESID 55 (F): CB 40.763 40.763 40.462 0.301 RESID 55 (F): H 7.351 7.351 8.042 -0.691 RESID 56 (N): N 119.296 119.296 122.849 -3.553 RESID 56 (N): CA 52.079 52.079 53.101 -1.022 RESID 56 (N): CB 39.705 39.705 39.171 0.534 RESID 56 (N): H 8.378 8.378 8.684 -0.306 RESID 57 (L): C 175.843 175.843 177.748 -1.905 RESID 57 (L): CA 58.498 58.498 57.173 1.325 RESID 57 (L): CB 43.994 43.994 42.208 1.786 RESID 58 (N): N 108.256 108.256 115.201 -6.945 RESID 58 (N): C 177.051 177.051 175.750 1.301 RESID 58 (N): CA 50.879 50.879 53.522 -2.643 RESID 58 (N): CB 38.911 38.911 38.705 0.206 RESID 58 (N): H 7.345 7.345 8.125 -0.780 RESID 59 (K): N 121.550 121.550 119.406 2.144 RESID 59 (K): C 176.380 176.380 176.507 -0.127 RESID 59 (K): CA 59.241 59.241 54.794 4.447 RESID 59 (K): CB 32.863 32.863 32.297 0.566 RESID 59 (K): H 7.793 7.793 7.719 0.074 RESID 60 (Y): N 115.388 115.388 117.380 -1.992 RESID 60 (Y): C 176.551 176.551 175.407 1.144 RESID 60 (Y): CA 56.785 56.785 57.488 -0.703 RESID 60 (Y): CB 40.587 40.587 38.523 2.064 RESID 60 (Y): H 8.838 8.838 7.860 0.978 RESID 61 (S): N 113.454 113.454 114.978 -1.524 RESID 61 (S): C 172.093 172.093 173.009 -0.916 RESID 61 (S): CA 57.686 57.686 58.419 -0.733 RESID 61 (S): CB 64.641 64.641 65.246 -0.605 RESID 61 (S): H 8.869 8.869 8.512 0.357 RESID 62 (S): N 110.923 110.923 113.382 -2.459 RESID 62 (S): C 174.355 174.355 174.726 -0.371 RESID 62 (S): CA 56.928 56.928 56.745 0.183 RESID 62 (S): CB 67.154 67.154 66.533 0.621 RESID 62 (S): H 7.236 7.236 7.529 -0.293 RESID 63 (T): N 120.405 120.405 117.132 3.273 RESID 63 (T): C 175.543 175.543 176.481 -0.938 RESID 63 (T): CA 69.245 69.245 67.464 1.781 RESID 63 (T): CB 67.203 67.203 68.701 -1.498 RESID 63 (T): H 9.263 9.263 8.523 0.740 RESID 64 (E): N 119.002 119.002 121.193 -2.191 RESID 64 (E): C 178.754 178.754 178.466 0.288 RESID 64 (E): CA 60.437 60.437 60.006 0.431 RESID 64 (E): CB 29.466 29.466 29.047 0.419 RESID 64 (E): H 8.873 8.873 8.686 0.187 RESID 65 (E): N 114.467 114.467 118.818 -4.351 RESID 65 (E): CA 59.051 59.051 59.033 0.018 RESID 65 (E): CB 31.338 31.338 29.498 1.840 RESID 65 (E): H 7.299 7.299 7.787 -0.488 RESID 66 (V): N 118.486 118.486 119.900 -1.414 RESID 66 (V): C 176.723 176.723 178.066 -1.343 RESID 66 (V): CA 66.018 66.018 66.222 -0.205 RESID 66 (V): CB 31.535 31.535 31.768 -0.233 RESID 66 (V): H 7.361 7.361 7.703 -0.342 RESID 67 (L): N 119.314 119.314 121.844 -2.530 RESID 67 (L): C 180.087 180.087 178.610 1.477 RESID 67 (L): CA 58.000 58.000 58.383 -0.383 RESID 67 (L): CB 41.941 41.941 42.088 -0.147 RESID 67 (L): H 8.154 8.154 8.352 -0.198 RESID 68 (V): N 117.110 117.110 118.390 -1.280 RESID 68 (V): C 179.736 179.736 177.230 2.506 RESID 68 (V): CA 66.193 66.193 65.856 0.338 RESID 68 (V): CB 32.196 32.196 31.766 0.430 RESID 68 (V): H 7.110 7.110 8.402 -1.292 RESID 69 (A): N 119.661 119.661 121.722 -2.061 RESID 69 (A): C 181.653 181.653 178.878 2.775 RESID 69 (A): CA 55.080 55.080 54.703 0.377 RESID 69 (A): CB 20.080 20.080 17.260 2.820 RESID 69 (A): H 6.970 6.970 7.601 -0.631 RESID 70 (A): N 120.071 120.071 120.425 -0.354 RESID 70 (A): C 178.758 178.758 179.065 -0.307 RESID 70 (A): CA 55.103 55.103 55.188 -0.085 RESID 70 (A): CB 18.097 18.097 18.541 -0.444 RESID 70 (A): H 8.881 8.881 8.102 0.779 RESID 71 (K): N 112.889 112.889 115.097 -2.208 RESID 71 (K): C 177.551 177.551 178.023 -0.472 RESID 71 (K): CA 58.190 58.190 57.823 0.367 RESID 71 (K): CB 32.837 32.837 32.334 0.503 RESID 71 (K): H 7.124 7.124 7.640 -0.516 RESID 72 (K): N 114.633 114.633 119.603 -4.970 RESID 72 (K): C 176.789 176.789 177.082 -0.293 RESID 72 (K): CA 55.865 55.865 57.667 -1.802 RESID 72 (K): CB 33.407 33.407 33.494 -0.087 RESID 72 (K): H 7.150 7.150 7.554 -0.404 RESID 73 (I): N 120.045 120.045 121.949 -1.904 RESID 73 (I): C 176.494 176.494 174.872 1.622 RESID 73 (I): CA 63.029 63.029 62.172 0.856 RESID 73 (I): CB 37.347 37.347 37.108 0.239 RESID 73 (I): H 7.164 7.164 7.805 -0.641 RESID 74 (V): N 126.199 126.199 123.420 2.779 RESID 74 (V): C 174.021 174.021 174.153 -0.132 RESID 74 (V): CA 59.647 59.647 59.554 0.093 RESID 74 (V): CB 33.973 33.973 34.676 -0.703 RESID 74 (V): H 8.174 8.174 7.962 0.212 RESID 75 (Q): N 123.009 123.009 121.951 1.058 RESID 75 (Q): CA 55.478 55.478 54.750 0.728 RESID 75 (Q): CB 27.131 27.131 29.828 -2.696 RESID 75 (Q): H 7.569 7.569 6.890 0.679 RESID 76 (R): N 129.740 129.740 122.475 7.265 RESID 76 (R): C 178.628 178.628 176.395 2.233 RESID 76 (R): CA 57.917 57.917 55.879 2.038 RESID 76 (R): CB 29.779 29.779 30.842 -1.063 RESID 76 (R): H 9.670 9.670 8.550 1.120 RESID 77 (G): N 106.443 106.443 107.127 -0.684 RESID 77 (G): C 174.221 174.221 173.402 0.819 RESID 77 (G): CA 44.916 44.916 44.334 0.582 RESID 77 (G): H 7.360 7.360 8.096 -0.736 RESID 78 (G): N 103.622 103.622 110.303 -6.681 RESID 78 (G): C 172.710 172.710 172.880 -0.170 RESID 78 (G): CA 46.986 46.986 43.889 3.097 RESID 78 (G): H 7.851 7.851 8.612 -0.761 RESID 79 (R): N 124.452 124.452 118.971 5.481 RESID 79 (R): C 174.484 174.484 175.836 -1.352 RESID 79 (R): CA 57.437 57.437 56.040 1.397 RESID 79 (R): CB 30.338 30.338 31.892 -1.554 RESID 79 (R): H 9.952 9.952 9.109 0.843 RESID 80 (Q): N 113.887 113.887 118.086 -4.199 RESID 80 (Q): C 173.824 173.824 173.527 0.297 RESID 80 (Q): CA 55.041 55.041 54.438 0.603 RESID 80 (Q): CB 35.655 35.655 33.818 1.837 RESID 80 (Q): H 7.411 7.411 7.603 -0.192 RESID 81 (T): N 117.791 117.791 119.718 -1.927 RESID 81 (T): C 175.393 175.393 173.674 1.719 RESID 81 (T): CA 62.222 62.222 61.550 0.673 RESID 81 (T): CB 71.140 71.140 69.771 1.369 RESID 81 (T): H 11.198 11.198 8.412 2.786 RESID 82 (M): N 128.338 128.338 128.535 -0.197 RESID 82 (M): C 175.011 175.011 176.207 -1.196 RESID 82 (M): CA 52.078 52.078 52.712 -0.634 RESID 82 (M): CB 29.146 29.146 33.041 -3.896 RESID 82 (M): H 8.679 8.679 9.127 -0.448 RESID 83 (T): N 120.032 120.032 122.209 -2.177 RESID 83 (T): C 175.014 175.014 175.883 -0.869 RESID 83 (T): CA 65.627 65.627 66.861 -1.234 RESID 83 (T): CB 69.254 69.254 68.724 0.530 RESID 83 (T): H 6.986 6.986 8.906 -1.920 RESID 84 (A): N 126.207 126.207 123.286 2.921 RESID 84 (A): C 179.500 179.500 179.162 0.338 RESID 84 (A): CA 56.069 56.069 54.846 1.223 RESID 84 (A): CB 16.730 16.730 18.160 -1.430 RESID 84 (A): H 10.069 10.069 8.077 1.992 RESID 85 (L): N 119.501 119.501 120.067 -0.566 RESID 85 (L): C 181.098 181.098 178.906 2.192 RESID 85 (L): CA 57.906 57.906 57.628 0.278 RESID 85 (L): CB 41.768 41.768 41.676 0.092 RESID 85 (L): H 8.166 8.166 7.563 0.603 RESID 86 (G): N 110.546 110.546 107.431 3.115 RESID 86 (G): C 174.135 174.135 176.033 -1.898 RESID 86 (G): CA 47.323 47.323 47.031 0.292 RESID 86 (G): H 8.720 8.720 7.807 0.913 RESID 87 (I): N 120.213 120.213 121.904 -1.691 RESID 87 (I): C 177.503 177.503 177.336 0.167 RESID 87 (I): CA 66.253 66.253 65.236 1.017 RESID 87 (I): CB 38.911 38.911 37.662 1.249 RESID 87 (I): H 8.141 8.141 7.713 0.428 RESID 88 (D): N 118.326 118.326 120.156 -1.830 RESID 88 (D): C 178.751 178.751 178.673 0.078 RESID 88 (D): CA 57.569 57.569 57.758 -0.189 RESID 88 (D): CB 43.248 43.248 40.906 2.342 RESID 88 (D): H 8.512 8.512 8.500 0.012 RESID 89 (T): N 112.028 112.028 116.002 -3.974 RESID 89 (T): C 176.400 176.400 176.237 0.163 RESID 89 (T): CA 68.345 68.345 65.468 2.877 RESID 89 (T): CB 67.082 67.082 68.960 -1.878 RESID 89 (T): H 8.470 8.470 7.994 0.476 RESID 90 (A): N 124.209 124.209 125.130 -0.921 RESID 90 (A): C 178.756 178.756 178.825 -0.069 RESID 90 (A): CA 56.016 56.016 55.311 0.705 RESID 90 (A): CB 19.009 19.009 18.372 0.637 RESID 90 (A): H 8.159 8.159 8.019 0.140 RESID 91 (R): N 116.481 116.481 116.010 0.471 RESID 91 (R): C 177.990 177.990 177.996 -0.006 RESID 91 (R): CA 60.729 60.729 58.684 2.045 RESID 91 (R): CB 29.918 29.918 30.070 -0.152 RESID 91 (R): H 8.479 8.479 7.990 0.489 RESID 92 (K): N 113.675 113.675 116.173 -2.498 RESID 92 (K): C 178.208 178.208 176.461 1.747 RESID 92 (K): CA 58.980 58.980 57.632 1.348 RESID 92 (K): CB 34.233 34.233 33.091 1.142 RESID 92 (K): H 8.073 8.073 7.605 0.468 RESID 93 (E): N 112.950 112.950 117.696 -4.746 RESID 93 (E): C 178.160 178.160 177.014 1.146 RESID 93 (E): CA 57.300 57.300 57.683 -0.383 RESID 93 (E): CB 33.059 33.059 31.529 1.530 RESID 93 (E): H 8.678 8.678 8.112 0.566 RESID 94 (A): N 119.150 119.150 123.653 -4.503 RESID 94 (A): C 177.262 177.262 179.538 -2.276 RESID 94 (A): CA 55.111 55.111 54.558 0.553 RESID 94 (A): CB 20.213 20.213 18.988 1.225 RESID 94 (A): H 8.529 8.529 7.759 0.770 RESID 95 (F): N 111.282 111.282 118.468 -7.186 RESID 95 (F): C 175.308 175.308 174.997 0.311 RESID 95 (F): CA 56.984 56.984 56.679 0.305 RESID 95 (F): CB 37.965 37.965 37.397 0.568 RESID 95 (F): H 6.981 6.981 8.188 -1.207 RESID 96 (T): N 106.274 106.274 110.689 -4.415 RESID 96 (T): CA 59.540 59.540 59.833 -0.293 RESID 96 (T): CB 71.910 71.910 72.031 -0.121 RESID 96 (T): H 6.842 6.842 7.371 -0.529 RESID 98 (A): C 179.284 179.284 179.154 0.130 RESID 98 (A): CA 55.021 55.021 53.633 1.387 RESID 98 (A): CB 18.656 18.656 18.516 0.140 RESID 99 (R): N 114.439 114.439 117.542 -3.103 RESID 99 (R): C 174.052 174.052 176.174 -2.122 RESID 99 (R): CA 56.715 56.715 55.041 1.674 RESID 99 (R): CB 30.274 30.274 31.002 -0.728 RESID 99 (R): H 7.061 7.061 7.639 -0.578 RESID 100 (G): N 101.608 101.608 105.116 -3.508 RESID 100 (G): C 174.164 174.164 173.725 0.439 RESID 100 (G): CA 45.710 45.710 44.571 1.139 RESID 100 (G): H 7.496 7.496 7.575 -0.079 RESID 101 (A): N 123.007 123.007 123.554 -0.547 RESID 101 (A): C 177.955 177.955 177.222 0.733 RESID 101 (A): CA 53.120 53.120 51.468 1.652 RESID 101 (A): CB 18.525 18.525 19.955 -1.430 RESID 101 (A): H 7.691 7.691 7.921 -0.230 RESID 102 (R): N 124.837 124.837 122.251 2.586 RESID 102 (R): C 176.459 176.459 176.407 0.052 RESID 102 (R): CA 55.186 55.186 54.886 0.300 RESID 102 (R): CB 32.273 32.273 31.178 1.095 RESID 102 (R): H 9.456 9.456 9.183 0.273 RESID 103 (R): N 123.729 123.729 121.181 2.548 RESID 103 (R): CA 57.793 57.793 55.923 1.870 RESID 103 (R): CB 30.039 30.039 30.604 -0.565 RESID 103 (R): H 8.520 8.520 8.583 -0.063 RESID 104 (G): N 108.061 108.061 112.694 -4.633 RESID 104 (G): CA 45.909 45.909 45.021 0.888 RESID 104 (G): H 8.345 8.345 8.805 -0.460 RESID 105 (V): N 118.807 118.807 117.723 1.084 RESID 105 (V): C 176.102 176.102 174.742 1.360 RESID 105 (V): CA 61.805 61.805 59.437 2.369 RESID 105 (V): CB 31.820 31.820 34.399 -2.579 RESID 105 (V): H 7.298 7.298 7.552 -0.254 RESID 106 (K): N 127.841 127.841 124.090 3.751 RESID 106 (K): C 174.143 174.143 175.807 -1.664 RESID 106 (K): CA 57.647 57.647 56.406 1.241 RESID 106 (K): CB 33.387 33.387 31.689 1.698 RESID 106 (K): H 8.288 8.288 8.568 -0.280 RESID 107 (K): N 122.939 122.939 125.409 -2.470 RESID 107 (K): C 176.540 176.540 175.737 0.803 RESID 107 (K): CA 55.587 55.587 55.548 0.039 RESID 107 (K): CB 35.607 35.607 33.227 2.380 RESID 107 (K): H 8.401 8.401 8.391 0.010 RESID 108 (V): N 122.376 122.376 125.491 -3.115 RESID 108 (V): C 174.507 174.507 174.773 -0.266 RESID 108 (V): CA 60.011 60.011 60.604 -0.593 RESID 108 (V): CB 36.923 36.923 35.232 1.691 RESID 108 (V): H 8.940 8.940 9.026 -0.086 RESID 109 (M): N 124.377 124.377 124.857 -0.480 RESID 109 (M): C 175.232 175.232 174.729 0.503 RESID 109 (M): CA 54.123 54.123 54.602 -0.479 RESID 109 (M): CB 39.360 39.360 36.063 3.297 RESID 109 (M): H 9.599 9.599 9.286 0.313 RESID 110 (V): N 123.296 123.296 124.890 -1.594 RESID 110 (V): CA 61.198 61.198 61.503 -0.305 RESID 110 (V): CB 34.175 34.175 33.677 0.498 RESID 110 (V): H 8.484 8.484 9.262 -0.778 RESID 111 (I): N 128.689 128.689 127.028 1.661 RESID 111 (I): C 173.965 173.965 175.003 -1.038 RESID 111 (I): CA 61.337 61.337 59.320 2.017 RESID 111 (I): CB 41.289 41.289 41.494 -0.205 RESID 111 (I): H 9.330 9.330 9.224 0.106 RESID 112 (V): N 127.498 127.498 125.317 2.181 RESID 112 (V): C 174.932 174.932 175.723 -0.791 RESID 112 (V): CA 60.642 60.642 61.677 -1.035 RESID 112 (V): CB 33.190 33.190 33.411 -0.222 RESID 112 (V): H 8.376 8.376 8.285 0.091 RESID 113 (T): N 116.756 116.756 124.370 -7.614 RESID 113 (T): C 170.881 170.881 173.337 -2.456 RESID 113 (T): CA 60.693 60.693 62.449 -1.756 RESID 113 (T): CB 67.772 67.772 69.402 -1.630 RESID 113 (T): H 8.521 8.521 8.914 -0.393 RESID 114 (D): N 122.719 122.719 125.632 -2.913 RESID 114 (D): C 177.015 177.015 176.082 0.933 RESID 114 (D): CA 54.041 54.041 53.956 0.085 RESID 114 (D): CB 42.671 42.671 42.937 -0.266 RESID 114 (D): H 7.341 7.341 8.635 -1.294 RESID 115 (G): N 103.370 103.370 108.067 -4.697 RESID 115 (G): C 171.751 171.751 173.203 -1.452 RESID 115 (G): CA 46.670 46.670 44.962 1.708 RESID 115 (G): H 7.312 7.312 8.067 -0.755 RESID 116 (E): N 120.631 120.631 122.056 -1.425 RESID 116 (E): C 175.037 175.037 175.270 -0.233 RESID 116 (E): CA 54.252 54.252 56.334 -2.082 RESID 116 (E): CB 27.313 27.313 31.731 -4.418 RESID 116 (E): H 7.332 7.332 8.833 -1.501 RESID 117 (S): N 116.730 116.730 118.787 -2.057 RESID 117 (S): C 176.356 176.356 174.774 1.582 RESID 117 (S): CA 57.832 57.832 59.527 -1.695 RESID 117 (S): CB 66.407 66.407 62.897 3.510 RESID 117 (S): H 7.964 7.964 9.082 -1.118 RESID 118 (H): N 115.543 115.543 122.871 -7.328 RESID 118 (H): C 176.602 176.602 174.487 2.115 RESID 118 (H): CA 59.291 59.291 57.217 2.075 RESID 118 (H): CB 32.819 32.819 30.215 2.604 RESID 118 (H): H 9.274 9.274 8.323 0.951 RESID 119 (D): N 120.197 120.197 119.002 1.195 RESID 119 (D): CA 52.565 52.565 53.446 -0.881 RESID 119 (D): CB 40.309 40.309 42.275 -1.966 RESID 119 (D): H 8.160 8.160 7.947 0.213 RESID 120 (N): CA 56.154 56.154 53.848 2.306 RESID 120 (N): CB 38.139 38.139 38.244 -0.105 RESID 121 (H): CA 58.471 58.471 60.377 -1.905 RESID 121 (H): CB 29.510 29.510 29.964 -0.454 RESID 122 (R): N 117.636 117.636 119.672 -2.036 RESID 122 (R): CA 55.611 55.611 59.062 -3.451 RESID 122 (R): CB 31.786 31.786 30.037 1.749 RESID 122 (R): H 7.299 7.299 9.186 -1.887 RESID 123 (L): N 119.507 119.507 121.487 -1.980 RESID 123 (L): CA 58.471 58.471 58.114 0.357 RESID 123 (L): CB 42.176 42.176 41.176 1.000 RESID 123 (L): H 7.065 7.065 8.039 -0.974 RESID 124 (K): N 116.723 116.723 118.559 -1.836 RESID 124 (K): CA 60.473 60.473 59.719 0.754 RESID 124 (K): CB 31.875 31.875 32.192 -0.317 RESID 124 (K): H 8.426 8.426 7.801 0.625 RESID 125 (K): N 119.329 119.329 119.840 -0.511 RESID 125 (K): CA 58.352 58.352 58.961 -0.609 RESID 125 (K): CB 31.484 31.484 32.058 -0.574 RESID 125 (K): H 7.746 7.746 7.344 0.402 RESID 126 (V): N 117.688 117.688 119.853 -2.165 RESID 126 (V): C 178.187 178.187 178.805 -0.618 RESID 126 (V): CA 66.142 66.142 66.556 -0.414 RESID 126 (V): CB 31.976 31.976 31.679 0.297 RESID 126 (V): H 7.450 7.450 8.425 -0.975 RESID 127 (I): N 120.125 120.125 120.310 -0.185 RESID 127 (I): C 178.008 178.008 177.531 0.477 RESID 127 (I): CA 63.283 63.283 64.616 -1.333 RESID 127 (I): CB 35.369 35.369 37.429 -2.060 RESID 127 (I): H 8.653 8.653 7.983 0.670 RESID 128 (Q): N 121.110 121.110 120.401 0.709 RESID 128 (Q): C 178.258 178.258 178.161 0.097 RESID 128 (Q): CA 58.797 58.797 59.465 -0.668 RESID 128 (Q): CB 27.505 27.505 28.373 -0.868 RESID 128 (Q): H 8.009 8.009 8.172 -0.163 RESID 129 (D): N 119.024 119.024 120.992 -1.968 RESID 129 (D): C 179.705 179.705 178.694 1.011 RESID 129 (D): CA 58.062 58.062 57.808 0.254 RESID 129 (D): CB 39.777 39.777 40.586 -0.809 RESID 129 (D): H 8.428 8.428 8.204 0.224 RESID 130 (C): N 115.536 115.536 117.750 -2.214 RESID 130 (C): C 176.824 176.824 176.289 0.535 RESID 130 (C): CA 64.211 64.211 64.171 0.039 RESID 130 (C): CB 27.770 27.770 27.371 0.399 RESID 130 (C): H 7.608 7.608 8.462 -0.854 RESID 131 (E): N 123.098 123.098 121.255 1.843 RESID 131 (E): C 180.904 180.904 178.012 2.892 RESID 131 (E): CA 59.010 59.010 59.272 -0.262 RESID 131 (E): CB 29.418 29.418 29.538 -0.120 RESID 131 (E): H 8.538 8.538 8.175 0.363 RESID 132 (D): N 121.058 121.058 119.683 1.375 RESID 132 (D): C 177.666 177.666 178.065 -0.399 RESID 132 (D): CA 57.002 57.002 56.498 0.504 RESID 132 (D): CB 40.439 40.439 40.966 -0.527 RESID 132 (D): H 8.844 8.844 8.057 0.787 RESID 133 (E): N 116.312 116.312 117.696 -1.384 RESID 133 (E): C 174.841 174.841 176.059 -1.218 RESID 133 (E): CA 56.298 56.298 56.525 -0.227 RESID 133 (E): CB 30.266 30.266 30.273 -0.007 RESID 133 (E): H 6.997 6.997 8.075 -1.078 RESID 134 (N): N 113.879 113.879 115.786 -1.907 RESID 134 (N): C 174.994 174.994 174.311 0.683 RESID 134 (N): CA 54.449 54.449 54.265 0.184 RESID 134 (N): CB 37.147 37.147 36.758 0.389 RESID 134 (N): H 8.069 8.069 7.595 0.474 RESID 135 (I): N 118.502 118.502 119.025 -0.523 RESID 135 (I): C 175.226 175.226 175.890 -0.664 RESID 135 (I): CA 61.286 61.286 61.508 -0.222 RESID 135 (I): CB 39.056 39.056 39.176 -0.120 RESID 135 (I): H 7.583 7.583 8.192 -0.609 RESID 136 (Q): N 131.359 131.359 125.300 6.059 RESID 136 (Q): C 174.743 174.743 174.796 -0.053 RESID 136 (Q): CA 56.088 56.088 54.822 1.266 RESID 136 (Q): CB 29.385 29.385 28.832 0.553 RESID 136 (Q): H 7.950 7.950 8.295 -0.345 RESID 137 (R): N 124.191 124.191 125.311 -1.120 RESID 137 (R): C 175.598 175.598 174.926 0.672 RESID 137 (R): CA 54.853 54.853 55.163 -0.310 RESID 137 (R): CB 31.120 31.120 31.202 -0.082 RESID 137 (R): H 9.182 9.182 8.326 0.856 RESID 138 (F): N 121.323 121.323 124.106 -2.783 RESID 138 (F): C 175.241 175.241 175.268 -0.027 RESID 138 (F): CA 56.641 56.641 56.688 -0.047 RESID 138 (F): CB 42.394 42.394 41.975 0.419 RESID 138 (F): H 9.214 9.214 9.153 0.061 RESID 139 (S): N 118.044 118.044 119.750 -1.706 RESID 139 (S): C 171.137 171.137 173.367 -2.230 RESID 139 (S): CA 55.777 55.777 57.904 -2.127 RESID 139 (S): CB 66.783 66.783 64.557 2.226 RESID 139 (S): H 9.601 9.601 8.900 0.701 RESID 140 (I): N 123.236 123.236 123.881 -0.645 RESID 140 (I): C 174.822 174.822 174.430 0.392 RESID 140 (I): CA 56.556 56.556 57.604 -1.048 RESID 140 (I): CB 37.629 37.629 37.171 0.458 RESID 140 (I): H 9.066 9.066 8.809 0.257 RESID 141 (A): N 125.375 125.375 130.631 -5.256 RESID 141 (A): C 177.131 177.131 175.688 1.443 RESID 141 (A): CA 51.117 51.117 50.020 1.097 RESID 141 (A): CB 21.403 21.403 21.093 0.310 RESID 141 (A): H 8.790 8.790 8.805 -0.015 RESID 142 (I): N 123.744 123.744 126.548 -2.804 RESID 142 (I): C 174.758 174.758 174.002 0.756 RESID 142 (I): CA 58.193 58.193 59.933 -1.740 RESID 142 (I): CB 39.082 39.082 39.885 -0.802 RESID 142 (I): H 7.973 7.973 8.111 -0.138 RESID 143 (L): N 123.041 123.041 125.733 -2.692 RESID 143 (L): CA 54.972 54.972 53.997 0.975 RESID 143 (L): CB 43.790 43.790 45.022 -1.232 RESID 143 (L): H 8.019 8.019 7.861 0.158 RESID 144 (G): N 108.993 108.993 107.357 1.636 RESID 144 (G): CA 46.239 46.239 44.067 2.172 RESID 144 (G): H 8.581 8.581 7.677 0.904 RESID 145 (S): N 114.953 114.953 114.800 0.153 RESID 145 (S): CA 58.614 58.614 59.379 -0.765 RESID 145 (S): CB 63.966 63.966 63.339 0.627 RESID 145 (S): H 8.589 8.589 8.338 0.251 RESID 146 (Y): N 117.249 117.249 122.328 -5.079 RESID 146 (Y): CA 56.684 56.684 57.814 -1.130 RESID 146 (Y): CB 39.174 39.174 37.835 1.339 RESID 146 (Y): H 7.476 7.476 7.859 -0.383 RESID 147 (N): CA 53.886 53.886 53.545 0.341 RESID 147 (N): CB 38.657 38.657 40.018 -1.361 RESID 148 (R): N 123.288 123.288 122.841 0.447 RESID 148 (R): CA 55.535 55.535 55.902 -0.367 RESID 148 (R): CB 30.764 30.764 31.289 -0.525 RESID 148 (R): H 8.404 8.404 8.699 -0.295 RESID 149 (G): N 107.339 107.339 109.388 -2.049 RESID 149 (G): CA 45.929 45.929 44.163 1.766 RESID 149 (G): H 8.224 8.224 7.992 0.232 RESID 150 (N): N 119.090 119.090 122.357 -3.267 RESID 150 (N): C 175.341 175.341 175.638 -0.297 RESID 150 (N): CA 53.387 53.387 52.434 0.953 RESID 150 (N): CB 38.706 38.706 37.096 1.610 RESID 150 (N): H 8.309 8.309 8.766 -0.457 RESID 151 (L): N 121.177 121.177 119.383 1.794 RESID 151 (L): C 177.527 177.527 176.603 0.924 RESID 151 (L): CA 55.737 55.737 55.368 0.369 RESID 151 (L): CB 42.673 42.673 42.415 0.258 RESID 151 (L): H 7.929 7.929 7.865 0.064 RESID 152 (S): N 115.325 115.325 113.268 2.057 RESID 152 (S): C 175.354 175.354 175.344 0.010 RESID 152 (S): CA 57.739 57.739 58.818 -1.079 RESID 152 (S): CB 63.247 63.247 61.357 1.890 RESID 152 (S): H 8.185 8.185 8.025 0.160 RESID 153 (T): N 115.287 115.287 117.771 -2.484 RESID 153 (T): C 175.758 175.758 175.932 -0.174 RESID 153 (T): CA 63.577 63.577 66.269 -2.692 RESID 153 (T): CB 69.280 69.280 68.684 0.595 RESID 153 (T): H 8.134 8.134 8.612 -0.478 RESID 154 (E): N 121.501 121.501 120.939 0.562 RESID 154 (E): C 178.589 178.589 178.303 0.286 RESID 154 (E): CA 59.978 59.978 58.995 0.983 RESID 154 (E): CB 29.348 29.348 28.477 0.871 RESID 154 (E): H 8.342 8.342 8.516 -0.174 RESID 155 (K): N 117.473 117.473 118.905 -1.432 RESID 155 (K): C 179.039 179.039 178.949 0.090 RESID 155 (K): CA 58.776 58.776 57.840 0.936 RESID 155 (K): CB 31.843 31.843 31.986 -0.143 RESID 155 (K): H 7.752 7.752 7.718 0.034 RESID 156 (F): N 120.254 120.254 118.188 2.066 RESID 156 (F): C 178.765 178.765 177.315 1.450 RESID 156 (F): CA 57.339 57.339 57.539 -0.200 RESID 156 (F): CB 37.037 37.037 38.722 -1.685 RESID 156 (F): H 7.072 7.072 7.301 -0.229 RESID 157 (V): N 118.268 118.268 120.246 -1.978 RESID 157 (V): C 177.861 177.861 177.336 0.525 RESID 157 (V): CA 67.455 67.455 66.887 0.568 RESID 157 (V): CB 31.863 31.863 31.947 -0.084 RESID 157 (V): H 8.007 8.007 8.230 -0.223 RESID 158 (E): N 117.100 117.100 119.617 -2.517 RESID 158 (E): C 179.377 179.377 178.431 0.946 RESID 158 (E): CA 59.491 59.491 59.822 -0.331 RESID 158 (E): CB 29.346 29.346 28.882 0.464 RESID 158 (E): H 7.875 7.875 8.282 -0.407 RESID 159 (E): N 119.959 119.959 119.281 0.678 RESID 159 (E): C 179.622 179.622 178.300 1.322 RESID 159 (E): CA 60.351 60.351 58.797 1.554 RESID 159 (E): CB 29.359 29.359 29.282 0.077 RESID 159 (E): H 7.746 7.746 7.871 -0.125 RESID 160 (I): N 119.530 119.530 119.024 0.506 RESID 160 (I): C 180.262 180.262 177.906 2.356 RESID 160 (I): CA 66.305 66.305 62.914 3.391 RESID 160 (I): CB 39.319 39.319 38.497 0.822 RESID 160 (I): H 8.094 8.094 7.404 0.690 RESID 161 (K): N 121.437 121.437 121.300 0.137 RESID 161 (K): C 178.518 178.518 178.424 0.094 RESID 161 (K): CA 60.656 60.656 59.347 1.309 RESID 161 (K): CB 32.601 32.601 31.482 1.119 RESID 161 (K): H 8.500 8.500 8.520 -0.020 RESID 162 (S): N 113.380 113.380 115.461 -2.081 RESID 162 (S): C 174.773 174.773 175.073 -0.300 RESID 162 (S): CA 61.208 61.208 60.926 0.282 RESID 162 (S): CB 62.725 62.725 62.815 -0.090 RESID 162 (S): H 7.653 7.653 7.688 -0.035 RESID 163 (I): N 121.115 121.115 119.844 1.271 RESID 163 (I): C 175.371 175.371 175.593 -0.222 RESID 163 (I): CA 62.854 62.854 63.813 -0.959 RESID 163 (I): CB 39.637 39.637 38.053 1.584 RESID 163 (I): H 7.068 7.068 7.290 -0.222 RESID 164 (A): N 120.332 120.332 120.857 -0.525 RESID 164 (A): C 178.713 178.713 176.947 1.766 RESID 164 (A): CA 52.553 52.553 51.210 1.343 RESID 164 (A): CB 19.820 19.820 19.530 0.290 RESID 164 (A): H 6.801 6.801 7.540 -0.739 RESID 165 (S): N 120.959 120.959 119.253 1.706 RESID 165 (S): C 171.079 171.079 174.999 -3.920 RESID 165 (S): CA 61.464 61.464 59.204 2.260 RESID 165 (S): CB 61.858 61.858 63.650 -1.792 RESID 165 (S): H 8.656 8.656 8.667 -0.011 RESID 166 (E): N 116.428 116.428 121.795 -5.367 RESID 166 (E): CA 54.147 54.147 53.572 0.575 RESID 166 (E): CB 30.057 30.057 29.330 0.727 RESID 166 (E): H 7.949 7.949 7.719 0.230 RESID 167 (P): CA 61.784 61.784 63.425 -1.641 RESID 167 (P): CB 34.469 34.469 32.223 2.246 RESID 168 (T): C 176.433 176.433 176.405 0.028 RESID 168 (T): CA 67.606 67.606 65.290 2.316 RESID 168 (T): CB 69.086 69.086 68.969 0.117 RESID 169 (E): N 118.116 118.116 119.557 -1.441 RESID 169 (E): C 177.434 177.434 177.216 0.218 RESID 169 (E): CA 58.949 58.949 58.219 0.730 RESID 169 (E): CB 28.571 28.571 29.578 -1.008 RESID 169 (E): H 9.598 9.598 8.595 1.003 RESID 170 (K): N 114.965 114.965 113.826 1.139 RESID 170 (K): C 173.967 173.967 176.358 -2.391 RESID 170 (K): CA 56.221 56.221 56.317 -0.096 RESID 170 (K): CB 33.814 33.814 33.309 0.505 RESID 170 (K): H 7.300 7.300 7.607 -0.307 RESID 171 (H): N 112.017 112.017 116.613 -4.596 RESID 171 (H): C 171.860 171.860 172.784 -0.924 RESID 171 (H): CA 57.840 57.840 56.428 1.412 RESID 171 (H): CB 33.695 33.695 33.834 -0.139 RESID 171 (H): H 7.198 7.198 8.063 -0.865 RESID 172 (F): N 121.188 121.188 121.286 -0.098 RESID 172 (F): C 172.383 172.383 173.007 -0.624 RESID 172 (F): CA 55.210 55.210 56.710 -1.500 RESID 172 (F): CB 41.412 41.412 41.746 -0.334 RESID 172 (F): H 7.342 7.342 8.366 -1.024 RESID 173 (F): N 120.855 120.855 122.622 -1.767 RESID 173 (F): C 173.751 173.751 172.637 1.114 RESID 173 (F): CA 55.895 55.895 55.497 0.398 RESID 173 (F): CB 45.217 45.217 40.363 4.854 RESID 173 (F): H 8.012 8.012 8.281 -0.269 RESID 174 (N): N 118.624 118.624 117.607 1.017 RESID 174 (N): C 176.826 176.826 176.562 0.264 RESID 174 (N): CA 53.298 53.298 52.245 1.053 RESID 174 (N): CB 40.549 40.549 40.102 0.446 RESID 174 (N): H 8.760 8.760 8.488 0.272 RESID 175 (V): N 122.779 122.779 121.610 1.169 RESID 175 (V): C 174.743 174.743 176.085 -1.342 RESID 175 (V): CA 64.542 64.542 65.224 -0.682 RESID 175 (V): CB 32.081 32.081 31.277 0.804 RESID 175 (V): H 8.349 8.349 8.195 0.154 RESID 176 (S): N 111.983 111.983 110.173 1.810 RESID 176 (S): C 174.583 174.583 173.627 0.956 RESID 176 (S): CA 57.972 57.972 58.920 -0.948 RESID 176 (S): CB 63.722 63.722 63.316 0.407 RESID 176 (S): H 7.933 7.933 7.996 -0.063 RESID 177 (D): N 122.321 122.321 122.181 0.140 RESID 177 (D): C 178.008 178.008 175.972 2.036 RESID 177 (D): CA 54.315 54.315 53.562 0.753 RESID 177 (D): CB 41.687 41.687 42.035 -0.348 RESID 177 (D): H 7.696 7.696 7.566 0.130 RESID 178 (E): N 128.610 128.610 125.271 3.339 RESID 178 (E): C 177.787 177.787 176.727 1.060 RESID 178 (E): CA 59.124 59.124 57.380 1.744 RESID 178 (E): CB 29.724 29.724 29.695 0.029 RESID 178 (E): H 9.211 9.211 8.784 0.427 RESID 179 (L): N 117.532 117.532 122.604 -5.072 RESID 179 (L): C 178.646 178.646 178.022 0.624 RESID 179 (L): CA 55.075 55.075 56.940 -1.865 RESID 179 (L): CB 41.784 41.784 41.735 0.049 RESID 179 (L): H 8.683 8.683 7.877 0.806 RESID 180 (A): N 123.387 123.387 121.811 1.576 RESID 180 (A): C 178.175 178.175 179.188 -1.013 RESID 180 (A): CA 55.957 55.957 54.291 1.666 RESID 180 (A): CB 19.321 19.321 17.764 1.557 RESID 180 (A): H 7.627 7.627 9.028 -1.401 RESID 181 (L): N 114.375 114.375 118.119 -3.744 RESID 181 (L): C 178.681 178.681 178.674 0.007 RESID 181 (L): CA 58.132 58.132 57.417 0.715 RESID 181 (L): CB 41.138 41.138 41.420 -0.282 RESID 181 (L): H 7.638 7.638 7.847 -0.209 RESID 182 (V): N 113.683 113.683 118.434 -4.751 RESID 182 (V): C 178.401 178.401 177.728 0.673 RESID 182 (V): CA 65.175 65.175 66.384 -1.209 RESID 182 (V): CB 31.975 31.975 31.387 0.588 RESID 182 (V): H 7.448 7.448 7.555 -0.107 RESID 183 (T): N 116.081 116.081 117.588 -1.507 RESID 183 (T): C 176.701 176.701 176.734 -0.033 RESID 183 (T): CA 66.999 66.999 66.558 0.441 RESID 183 (T): CB 67.885 67.885 68.480 -0.595 RESID 183 (T): H 7.527 7.527 7.403 0.124 RESID 184 (I): N 124.157 124.157 122.383 1.774 RESID 184 (I): C 177.072 177.072 177.316 -0.244 RESID 184 (I): CA 66.514 66.514 63.923 2.591 RESID 184 (I): CB 38.229 38.229 36.924 1.305 RESID 184 (I): H 8.406 8.406 7.933 0.473 RESID 185 (V): N 115.165 115.165 120.227 -5.062 RESID 185 (V): C 178.544 178.544 178.018 0.526 RESID 185 (V): CA 67.002 67.002 66.660 0.342 RESID 185 (V): CB 31.006 31.006 31.146 -0.140 RESID 185 (V): H 7.429 7.429 7.692 -0.263 RESID 186 (K): N 119.326 119.326 118.652 0.674 RESID 186 (K): C 179.109 179.109 178.738 0.371 RESID 186 (K): CA 59.496 59.496 59.239 0.258 RESID 186 (K): CB 32.866 32.866 32.102 0.764 RESID 186 (K): H 7.659 7.659 8.073 -0.414 RESID 187 (T): N 116.582 116.582 114.953 1.629 RESID 187 (T): C 177.056 177.056 176.994 0.062 RESID 187 (T): CA 66.358 66.358 65.566 0.792 RESID 187 (T): CB 69.105 69.105 69.317 -0.212 RESID 187 (T): H 8.377 8.377 7.587 0.790 RESID 188 (L): N 121.469 121.469 121.267 0.202 RESID 188 (L): C 178.177 178.177 178.013 0.164 RESID 188 (L): CA 57.524 57.524 56.484 1.040 RESID 188 (L): CB 42.316 42.316 41.775 0.541 RESID 188 (L): H 8.262 8.262 8.403 -0.141 RESID 189 (G): N 104.655 104.655 104.987 -0.332 RESID 189 (G): C 174.400 174.400 175.163 -0.763 RESID 189 (G): CA 45.967 45.967 44.733 1.234 RESID 189 (G): H 7.898 7.898 7.562 0.336 RESID 190 (E): N 119.430 119.430 120.446 -1.016 RESID 190 (E): C 176.344 176.344 177.500 -1.156 RESID 190 (E): CA 56.871 56.871 55.629 1.242 RESID 190 (E): CB 30.653 30.653 30.608 0.045 RESID 190 (E): H 7.630 7.630 7.471 0.159 RESID 191 (R): N 121.191 121.191 119.391 1.800 RESID 191 (R): C 175.205 175.205 176.347 -1.142 RESID 191 (R): CA 56.061 56.061 57.887 -1.826 RESID 191 (R): CB 30.856 30.856 30.607 0.249 RESID 191 (R): H 8.126 8.126 8.681 -0.555 N HA C CA CB H RESID 3 (Q): -3.268 ----- -0.188 1.071 0.856 0.236 RESID 4 (L): -0.498 ----- 0.197 0.109 2.533 -1.169 RESID 5 (D): 3.316 ----- -2.009 0.238 0.410 0.419 RESID 6 (I): -1.660 ----- ----- 0.461 -1.946 -0.326 RESID 7 (V): -0.464 ----- ----- 0.613 -1.277 0.635 RESID 8 (I): -0.368 ----- ----- 1.544 -0.123 -0.470 RESID 9 (V): 1.317 ----- -1.001 0.462 -0.049 0.490 RESID 10 (L): -3.337 ----- -0.386 0.766 -0.085 -0.093 RESID 11 (D): 5.737 ----- -1.910 1.517 -2.087 -0.508 RESID 12 (G): 2.374 ----- 1.581 0.402 ----- 0.549 RESID 13 (S): -2.150 ----- -1.347 -1.231 -0.085 0.427 RESID 14 (N): -1.961 ----- -0.595 0.210 -1.023 0.451 RESID 15 (S): -2.357 ----- 0.462 1.807 -1.141 0.888 RESID 16 (I): 2.972 ----- -0.096 -0.358 -3.605 0.315 RESID 17 (Y): -0.919 ----- ----- -1.324 5.142 -0.295 RESID 18 (P): ----- ----- -0.161 -0.643 0.842 ----- RESID 19 (W): -0.703 ----- -0.254 0.343 -0.107 0.072 RESID 20 (D): -7.962 ----- 0.190 -1.594 -0.382 -0.236 RESID 21 (S): -2.251 ----- -0.182 -0.093 -0.022 -0.438 RESID 22 (V): 1.467 ----- 0.638 1.624 -0.317 -0.803 RESID 23 (T): -4.138 ----- 1.148 -0.066 -0.318 -0.251 RESID 24 (A): -0.624 ----- 0.052 0.624 0.190 0.089 RESID 25 (F): -2.416 ----- ----- -0.191 -0.287 -0.962 RESID 26 (L): -3.807 ----- ----- 0.198 1.824 -0.622 RESID 27 (N): -4.792 ----- ----- 0.606 2.397 -0.658 RESID 28 (D): -3.026 ----- ----- -0.481 -0.417 -0.448 RESID 29 (L): -3.526 ----- ----- 0.013 0.322 0.236 RESID 30 (L): -3.713 ----- 0.025 0.388 0.683 -0.387 RESID 31 (E): -3.486 ----- -0.468 0.003 -0.233 -0.223 RESID 32 (R): -1.726 ----- -0.809 -1.145 -0.235 -0.391 RESID 33 (M): -2.281 ----- -0.835 0.780 3.278 0.110 RESID 34 (D): -3.278 ----- -1.349 -0.762 0.210 0.046 RESID 35 (I): -2.789 ----- 0.382 -0.342 2.507 -0.518 RESID 36 (G): -1.163 ----- ----- 0.872 ----- 0.927 RESID 37 (P): ----- ----- 1.497 0.298 -0.305 ----- RESID 38 (K): 0.043 ----- 1.355 -1.847 0.322 0.282 RESID 39 (Q): 3.286 ----- 1.159 1.155 -2.442 -0.105 RESID 40 (T): 10.527 ----- -0.979 0.502 2.735 -0.122 RESID 41 (Q): 0.151 ----- -0.180 -0.413 4.013 0.879 RESID 42 (V): -2.753 ----- -1.941 0.552 3.023 -0.143 RESID 43 (G): -2.537 ----- -0.487 0.306 ----- 0.197 RESID 44 (I): -8.610 ----- -1.271 -0.129 1.915 -1.189 RESID 45 (V): 0.562 ----- -1.109 -0.692 0.359 -0.053 RESID 46 (Q): -1.856 ----- -0.506 0.269 -0.378 0.089 RESID 47 (Y): 0.094 ----- -1.336 0.180 2.503 0.128 RESID 48 (G): -1.567 ----- -0.959 1.711 ----- -0.163 RESID 49 (E): 6.428 ----- -1.533 -0.379 1.011 0.746 RESID 50 (N): -1.380 ----- 1.026 -1.665 -0.936 -0.219 RESID 51 (V): -1.145 ----- -0.400 0.966 0.926 0.191 RESID 52 (T): -0.858 ----- 0.257 0.801 1.363 -0.018 RESID 53 (H): 3.374 ----- 0.743 3.342 1.016 0.655 RESID 54 (E): 3.529 ----- 1.512 -0.173 -1.740 0.081 RESID 55 (F): -12.189 ----- -0.169 -0.406 0.301 -0.691 RESID 56 (N): -3.553 ----- ----- -1.022 0.534 -0.306 RESID 57 (L): ----- ----- -1.905 1.325 1.786 ----- RESID 58 (N): -6.945 ----- 1.301 -2.643 0.206 -0.780 RESID 59 (K): 2.144 ----- -0.127 4.447 0.566 0.074 RESID 60 (Y): -1.992 ----- 1.144 -0.703 2.064 0.978 RESID 61 (S): -1.524 ----- -0.916 -0.733 -0.605 0.357 RESID 62 (S): -2.459 ----- -0.371 0.183 0.621 -0.293 RESID 63 (T): 3.273 ----- -0.938 1.781 -1.498 0.740 RESID 64 (E): -2.191 ----- 0.288 0.431 0.419 0.187 RESID 65 (E): -4.351 ----- ----- 0.018 1.840 -0.488 RESID 66 (V): -1.414 ----- -1.343 -0.205 -0.233 -0.342 RESID 67 (L): -2.530 ----- 1.477 -0.383 -0.147 -0.198 RESID 68 (V): -1.280 ----- 2.506 0.338 0.430 -1.292 RESID 69 (A): -2.061 ----- 2.775 0.377 2.820 -0.631 RESID 70 (A): -0.354 ----- -0.307 -0.085 -0.444 0.779 RESID 71 (K): -2.208 ----- -0.472 0.367 0.503 -0.516 RESID 72 (K): -4.970 ----- -0.293 -1.802 -0.087 -0.404 RESID 73 (I): -1.904 ----- 1.622 0.856 0.239 -0.641 RESID 74 (V): 2.779 ----- -0.132 0.093 -0.703 0.212 RESID 75 (Q): 1.058 ----- ----- 0.728 -2.696 0.679 RESID 76 (R): 7.265 ----- 2.233 2.038 -1.063 1.120 RESID 77 (G): -0.684 ----- 0.819 0.582 ----- -0.736 RESID 78 (G): -6.681 ----- -0.170 3.097 ----- -0.761 RESID 79 (R): 5.481 ----- -1.352 1.397 -1.554 0.843 RESID 80 (Q): -4.199 ----- 0.297 0.603 1.837 -0.192 RESID 81 (T): -1.927 ----- 1.719 0.673 1.369 2.786 RESID 82 (M): -0.197 ----- -1.196 -0.634 -3.896 -0.448 RESID 83 (T): -2.177 ----- -0.869 -1.234 0.530 -1.920 RESID 84 (A): 2.921 ----- 0.338 1.223 -1.430 1.992 RESID 85 (L): -0.566 ----- 2.192 0.278 0.092 0.603 RESID 86 (G): 3.115 ----- -1.898 0.292 ----- 0.913 RESID 87 (I): -1.691 ----- 0.167 1.017 1.249 0.428 RESID 88 (D): -1.830 ----- 0.078 -0.189 2.342 0.012 RESID 89 (T): -3.974 ----- 0.163 2.877 -1.878 0.476 RESID 90 (A): -0.921 ----- -0.069 0.705 0.637 0.140 RESID 91 (R): 0.471 ----- -0.006 2.045 -0.152 0.489 RESID 92 (K): -2.498 ----- 1.747 1.348 1.142 0.468 RESID 93 (E): -4.746 ----- 1.146 -0.383 1.530 0.566 RESID 94 (A): -4.503 ----- -2.276 0.553 1.225 0.770 RESID 95 (F): -7.186 ----- 0.311 0.305 0.568 -1.207 RESID 96 (T): -4.415 ----- ----- -0.293 -0.121 -0.529 RESID 98 (A): ----- ----- 0.130 1.387 0.140 ----- RESID 99 (R): -3.103 ----- -2.122 1.674 -0.728 -0.578 RESID 100 (G): -3.508 ----- 0.439 1.139 ----- -0.079 RESID 101 (A): -0.547 ----- 0.733 1.652 -1.430 -0.230 RESID 102 (R): 2.586 ----- 0.052 0.300 1.095 0.273 RESID 103 (R): 2.548 ----- ----- 1.870 -0.565 -0.063 RESID 104 (G): -4.633 ----- ----- 0.888 ----- -0.460 RESID 105 (V): 1.084 ----- 1.360 2.369 -2.579 -0.254 RESID 106 (K): 3.751 ----- -1.664 1.241 1.698 -0.280 RESID 107 (K): -2.470 ----- 0.803 0.039 2.380 0.010 RESID 108 (V): -3.115 ----- -0.266 -0.593 1.691 -0.086 RESID 109 (M): -0.480 ----- 0.503 -0.479 3.297 0.313 RESID 110 (V): -1.594 ----- ----- -0.305 0.498 -0.778 RESID 111 (I): 1.661 ----- -1.038 2.017 -0.205 0.106 RESID 112 (V): 2.181 ----- -0.791 -1.035 -0.222 0.091 RESID 113 (T): -7.614 ----- -2.456 -1.756 -1.630 -0.393 RESID 114 (D): -2.913 ----- 0.933 0.085 -0.266 -1.294 RESID 115 (G): -4.697 ----- -1.452 1.708 ----- -0.755 RESID 116 (E): -1.425 ----- -0.233 -2.082 -4.418 -1.501 RESID 117 (S): -2.057 ----- 1.582 -1.695 3.510 -1.118 RESID 118 (H): -7.328 ----- 2.115 2.075 2.604 0.951 RESID 119 (D): 1.195 ----- ----- -0.881 -1.966 0.213 RESID 120 (N): ----- ----- ----- 2.306 -0.105 ----- RESID 121 (H): ----- ----- ----- -1.905 -0.454 ----- RESID 122 (R): -2.036 ----- ----- -3.451 1.749 -1.887 RESID 123 (L): -1.980 ----- ----- 0.357 1.000 -0.974 RESID 124 (K): -1.836 ----- ----- 0.754 -0.317 0.625 RESID 125 (K): -0.511 ----- ----- -0.609 -0.574 0.402 RESID 126 (V): -2.165 ----- -0.618 -0.414 0.297 -0.975 RESID 127 (I): -0.185 ----- 0.477 -1.333 -2.060 0.670 RESID 128 (Q): 0.709 ----- 0.097 -0.668 -0.868 -0.163 RESID 129 (D): -1.968 ----- 1.011 0.254 -0.809 0.224 RESID 130 (C): -2.214 ----- 0.535 0.039 0.399 -0.854 RESID 131 (E): 1.843 ----- 2.892 -0.262 -0.120 0.363 RESID 132 (D): 1.375 ----- -0.399 0.504 -0.527 0.787 RESID 133 (E): -1.384 ----- -1.218 -0.227 -0.007 -1.078 RESID 134 (N): -1.907 ----- 0.683 0.184 0.389 0.474 RESID 135 (I): -0.523 ----- -0.664 -0.222 -0.120 -0.609 RESID 136 (Q): 6.059 ----- -0.053 1.266 0.553 -0.345 RESID 137 (R): -1.120 ----- 0.672 -0.310 -0.082 0.856 RESID 138 (F): -2.783 ----- -0.027 -0.047 0.419 0.061 RESID 139 (S): -1.706 ----- -2.230 -2.127 2.226 0.701 RESID 140 (I): -0.645 ----- 0.392 -1.048 0.458 0.257 RESID 141 (A): -5.256 ----- 1.443 1.097 0.310 -0.015 RESID 142 (I): -2.804 ----- 0.756 -1.740 -0.802 -0.138 RESID 143 (L): -2.692 ----- ----- 0.975 -1.232 0.158 RESID 144 (G): 1.636 ----- ----- 2.172 ----- 0.904 RESID 145 (S): 0.153 ----- ----- -0.765 0.627 0.251 RESID 146 (Y): -5.079 ----- ----- -1.130 1.339 -0.383 RESID 147 (N): ----- ----- ----- 0.341 -1.361 ----- RESID 148 (R): 0.447 ----- ----- -0.367 -0.525 -0.295 RESID 149 (G): -2.049 ----- ----- 1.766 ----- 0.232 RESID 150 (N): -3.267 ----- -0.297 0.953 1.610 -0.457 RESID 151 (L): 1.794 ----- 0.924 0.369 0.258 0.064 RESID 152 (S): 2.057 ----- 0.010 -1.079 1.890 0.160 RESID 153 (T): -2.484 ----- -0.174 -2.692 0.595 -0.478 RESID 154 (E): 0.562 ----- 0.286 0.983 0.871 -0.174 RESID 155 (K): -1.432 ----- 0.090 0.936 -0.143 0.034 RESID 156 (F): 2.066 ----- 1.450 -0.200 -1.685 -0.229 RESID 157 (V): -1.978 ----- 0.525 0.568 -0.084 -0.223 RESID 158 (E): -2.517 ----- 0.946 -0.331 0.464 -0.407 RESID 159 (E): 0.678 ----- 1.322 1.554 0.077 -0.125 RESID 160 (I): 0.506 ----- 2.356 3.391 0.822 0.690 RESID 161 (K): 0.137 ----- 0.094 1.309 1.119 -0.020 RESID 162 (S): -2.081 ----- -0.300 0.282 -0.090 -0.035 RESID 163 (I): 1.271 ----- -0.222 -0.959 1.584 -0.222 RESID 164 (A): -0.525 ----- 1.766 1.343 0.290 -0.739 RESID 165 (S): 1.706 ----- -3.920 2.260 -1.792 -0.011 RESID 166 (E): -5.367 ----- ----- 0.575 0.727 0.230 RESID 167 (P): ----- ----- ----- -1.641 2.246 ----- RESID 168 (T): ----- ----- 0.028 2.316 0.117 ----- RESID 169 (E): -1.441 ----- 0.218 0.730 -1.008 1.003 RESID 170 (K): 1.139 ----- -2.391 -0.096 0.505 -0.307 RESID 171 (H): -4.596 ----- -0.924 1.412 -0.139 -0.865 RESID 172 (F): -0.098 ----- -0.624 -1.500 -0.334 -1.024 RESID 173 (F): -1.767 ----- 1.114 0.398 4.854 -0.269 RESID 174 (N): 1.017 ----- 0.264 1.053 0.446 0.272 RESID 175 (V): 1.169 ----- -1.342 -0.682 0.804 0.154 RESID 176 (S): 1.810 ----- 0.956 -0.948 0.407 -0.063 RESID 177 (D): 0.140 ----- 2.036 0.753 -0.348 0.130 RESID 178 (E): 3.339 ----- 1.060 1.744 0.029 0.427 RESID 179 (L): -5.072 ----- 0.624 -1.865 0.049 0.806 RESID 180 (A): 1.576 ----- -1.013 1.666 1.557 -1.401 RESID 181 (L): -3.744 ----- 0.007 0.715 -0.282 -0.209 RESID 182 (V): -4.751 ----- 0.673 -1.209 0.588 -0.107 RESID 183 (T): -1.507 ----- -0.033 0.441 -0.595 0.124 RESID 184 (I): 1.774 ----- -0.244 2.591 1.305 0.473 RESID 185 (V): -5.062 ----- 0.526 0.342 -0.140 -0.263 RESID 186 (K): 0.674 ----- 0.371 0.258 0.764 -0.414 RESID 187 (T): 1.629 ----- 0.062 0.792 -0.212 0.790 RESID 188 (L): 0.202 ----- 0.164 1.040 0.541 -0.141 RESID 189 (G): -0.332 ----- -0.763 1.234 ----- 0.336 RESID 190 (E): -1.016 ----- -1.156 1.242 0.045 0.159 RESID 191 (R): 1.800 ----- -1.142 -1.826 0.249 -0.555 DATA CS_STAT_INFO N RMS: 3.250 ppm Count: 180 Average Difference: 1.128 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 156 Average Difference: -0.021 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 189 Average Difference: -0.283 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 176 Average Difference: -0.293 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 180 Average Difference: 0.048 +/- 0.641 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.468 115.468 121.986 -6.518 RESID 2 (T): C 174.211 174.211 172.933 1.278 RESID 2 (T): CA 61.939 61.939 62.454 -0.515 RESID 2 (T): CB 70.018 70.018 68.136 1.882 RESID 2 (T): H 8.002 8.002 8.522 -0.520 RESID 3 (Q): N 122.804 122.804 120.831 1.973 RESID 3 (Q): C 174.443 174.443 173.749 0.694 RESID 3 (Q): CA 56.560 56.560 54.653 1.907 RESID 3 (Q): CB 30.049 30.049 32.228 -2.179 RESID 3 (Q): H 8.225 8.225 7.986 0.239 RESID 4 (L): N 120.941 120.941 115.247 5.694 RESID 4 (L): C 174.867 174.867 174.923 -0.056 RESID 4 (L): CA 54.500 54.500 54.094 0.406 RESID 4 (L): CB 47.427 47.427 46.010 1.417 RESID 4 (L): H 6.832 6.832 8.671 -1.839 RESID 5 (D): N 125.936 125.936 123.369 2.567 RESID 5 (D): C 173.417 173.417 175.420 -2.003 RESID 5 (D): CA 54.607 54.607 54.701 -0.094 RESID 5 (D): CB 42.393 42.393 41.428 0.965 RESID 5 (D): H 8.760 8.760 8.215 0.545 RESID 6 (I): N 122.489 122.489 125.090 -2.601 RESID 6 (I): CA 60.118 60.118 60.092 0.026 RESID 6 (I): CB 39.794 39.794 41.145 -1.351 RESID 6 (I): H 8.897 8.897 9.346 -0.449 RESID 7 (V): N 124.979 124.979 126.790 -1.811 RESID 7 (V): CA 60.066 60.066 59.385 0.681 RESID 7 (V): CB 34.162 34.162 34.964 -0.802 RESID 7 (V): H 9.009 9.009 9.236 -0.227 RESID 8 (I): N 127.861 127.861 128.698 -0.837 RESID 8 (I): CA 59.841 59.841 58.067 1.774 RESID 8 (I): CB 38.016 38.016 38.500 -0.484 RESID 8 (I): H 8.758 8.758 9.223 -0.465 RESID 9 (V): N 129.205 129.205 127.784 1.421 RESID 9 (V): C 173.949 173.949 175.015 -1.066 RESID 9 (V): CA 61.475 61.475 60.894 0.581 RESID 9 (V): CB 32.396 32.396 32.878 -0.482 RESID 9 (V): H 9.713 9.713 9.140 0.573 RESID 10 (L): N 123.753 123.753 127.716 -3.963 RESID 10 (L): C 174.175 174.175 175.460 -1.285 RESID 10 (L): CA 53.726 53.726 52.805 0.921 RESID 10 (L): CB 44.609 44.609 44.079 0.530 RESID 10 (L): H 9.261 9.261 9.206 0.055 RESID 11 (D): N 125.333 125.333 120.392 4.941 RESID 11 (D): C 174.405 174.405 176.166 -1.761 RESID 11 (D): CA 53.553 53.553 52.334 1.219 RESID 11 (D): CB 41.590 41.590 43.507 -1.917 RESID 11 (D): H 7.867 7.867 8.518 -0.651 RESID 12 (G): N 113.584 113.584 110.313 3.271 RESID 12 (G): C 176.010 176.010 173.976 2.034 RESID 12 (G): CA 44.714 44.714 44.609 0.105 RESID 12 (G): H 8.825 8.825 8.148 0.677 RESID 13 (S): N 114.408 114.408 116.755 -2.347 RESID 13 (S): C 173.728 173.728 175.322 -1.594 RESID 13 (S): CA 58.607 58.607 57.375 1.232 RESID 13 (S): CB 64.366 64.366 64.540 -0.174 RESID 13 (S): H 8.668 8.668 8.747 -0.079 RESID 14 (N): N 117.122 117.122 120.459 -3.337 RESID 14 (N): C 175.323 175.323 174.573 0.750 RESID 14 (N): CA 55.132 55.132 53.627 1.505 RESID 14 (N): CB 37.735 37.735 37.212 0.523 RESID 14 (N): H 8.800 8.800 8.470 0.330 RESID 15 (S): N 109.840 109.840 113.590 -3.750 RESID 15 (S): C 175.252 175.252 173.513 1.739 RESID 15 (S): CA 60.352 60.352 58.311 2.041 RESID 15 (S): CB 62.281 62.281 64.805 -2.524 RESID 15 (S): H 8.949 8.949 8.153 0.796 RESID 16 (I): N 125.955 125.955 117.214 8.741 RESID 16 (I): C 175.772 175.772 174.548 1.224 RESID 16 (I): CA 59.419 59.419 60.139 -0.721 RESID 16 (I): CB 34.858 34.858 39.515 -4.657 RESID 16 (I): H 7.463 7.463 7.251 0.212 RESID 17 (Y): N 125.148 125.148 118.812 6.336 RESID 17 (Y): CA 55.534 55.534 55.172 0.362 RESID 17 (Y): CB 42.633 42.633 38.376 4.257 RESID 17 (Y): H 8.097 8.097 8.279 -0.182 RESID 18 (P): C 177.356 177.356 177.331 0.025 RESID 18 (P): CA 62.705 62.705 62.264 0.441 RESID 18 (P): CB 32.970 32.970 32.610 0.360 RESID 19 (W): N 125.777 125.777 120.529 5.248 RESID 19 (W): C 177.067 177.067 177.156 -0.089 RESID 19 (W): CA 59.646 59.646 59.142 0.504 RESID 19 (W): CB 29.690 29.690 29.931 -0.241 RESID 19 (W): H 9.064 9.064 8.946 0.118 RESID 20 (D): N 112.639 112.639 118.880 -6.241 RESID 20 (D): C 178.681 178.681 178.209 0.472 RESID 20 (D): CA 56.214 56.214 57.050 -0.836 RESID 20 (D): CB 40.384 40.384 39.269 1.115 RESID 20 (D): H 8.476 8.476 8.657 -0.181 RESID 21 (S): N 113.464 113.464 116.163 -2.699 RESID 21 (S): C 176.264 176.264 176.465 -0.201 RESID 21 (S): CA 61.853 61.853 61.342 0.512 RESID 21 (S): CB 63.207 63.207 63.152 0.055 RESID 21 (S): H 7.436 7.436 7.598 -0.162 RESID 22 (V): N 123.136 123.136 121.933 1.203 RESID 22 (V): C 177.581 177.581 177.237 0.344 RESID 22 (V): CA 66.778 66.778 66.369 0.409 RESID 22 (V): CB 30.884 30.884 30.898 -0.014 RESID 22 (V): H 7.130 7.130 7.072 0.058 RESID 23 (T): N 110.025 110.025 112.816 -2.791 RESID 23 (T): C 177.587 177.587 176.292 1.295 RESID 23 (T): CA 66.080 66.080 65.930 0.150 RESID 23 (T): CB 68.089 68.089 68.376 -0.287 RESID 23 (T): H 7.637 7.637 8.208 -0.571 RESID 24 (A): N 123.457 123.457 124.689 -1.232 RESID 24 (A): C 178.927 178.927 179.372 -0.445 RESID 24 (A): CA 55.464 55.464 54.888 0.576 RESID 24 (A): CB 18.491 18.491 18.034 0.457 RESID 24 (A): H 7.768 7.768 7.723 0.045 RESID 25 (F): N 118.072 118.072 119.541 -1.469 RESID 25 (F): CA 61.317 61.317 60.453 0.865 RESID 25 (F): CB 38.938 38.938 39.233 -0.295 RESID 25 (F): H 7.064 7.064 7.789 -0.725 RESID 26 (L): N 115.251 115.251 119.943 -4.692 RESID 26 (L): CA 57.703 57.703 58.035 -0.332 RESID 26 (L): CB 42.305 42.305 41.183 1.122 RESID 26 (L): H 8.016 8.016 8.362 -0.346 RESID 27 (N): N 114.759 114.759 118.226 -3.467 RESID 27 (N): CA 57.523 57.523 56.731 0.792 RESID 27 (N): CB 40.709 40.709 38.326 2.383 RESID 27 (N): H 7.842 7.842 8.519 -0.677 RESID 28 (D): N 116.899 116.899 120.240 -3.341 RESID 28 (D): CA 56.609 56.609 57.321 -0.712 RESID 28 (D): CB 40.438 40.438 40.829 -0.391 RESID 28 (D): H 7.802 7.802 7.738 0.064 RESID 29 (L): N 118.230 118.230 122.700 -4.470 RESID 29 (L): CA 57.824 57.824 57.929 -0.105 RESID 29 (L): CB 42.013 42.013 41.649 0.364 RESID 29 (L): H 7.970 7.970 7.750 0.220 RESID 30 (L): N 114.781 114.781 118.050 -3.269 RESID 30 (L): C 178.917 178.917 179.426 -0.509 RESID 30 (L): CA 57.693 57.693 57.084 0.609 RESID 30 (L): CB 41.544 41.544 40.171 1.373 RESID 30 (L): H 8.000 8.000 8.207 -0.207 RESID 31 (E): N 113.705 113.705 117.595 -3.890 RESID 31 (E): C 177.554 177.554 177.858 -0.304 RESID 31 (E): CA 58.445 58.445 58.789 -0.344 RESID 31 (E): CB 29.424 29.424 29.676 -0.252 RESID 31 (E): H 7.880 7.880 7.782 0.098 RESID 32 (R): N 114.470 114.470 116.987 -2.517 RESID 32 (R): C 175.851 175.851 177.087 -1.236 RESID 32 (R): CA 55.549 55.549 56.717 -1.168 RESID 32 (R): CB 30.586 30.586 30.865 -0.279 RESID 32 (R): H 7.014 7.014 7.334 -0.320 RESID 33 (M): N 116.853 116.853 119.729 -2.876 RESID 33 (M): C 174.809 174.809 174.817 -0.008 RESID 33 (M): CA 54.694 54.694 55.871 -1.177 RESID 33 (M): CB 35.436 35.436 33.561 1.875 RESID 33 (M): H 7.528 7.528 7.350 0.178 RESID 34 (D): N 123.345 123.345 124.416 -1.071 RESID 34 (D): C 173.878 173.878 174.898 -1.020 RESID 34 (D): CA 53.172 53.172 54.349 -1.177 RESID 34 (D): CB 40.891 40.891 40.633 0.258 RESID 34 (D): H 8.784 8.784 8.771 0.013 RESID 35 (I): N 123.293 123.293 125.417 -2.124 RESID 35 (I): C 176.589 176.589 175.144 1.445 RESID 35 (I): CA 58.830 58.830 59.943 -1.113 RESID 35 (I): CB 38.073 38.073 38.055 0.018 RESID 35 (I): H 7.188 7.188 7.614 -0.426 RESID 36 (G): N 112.822 112.822 113.266 -0.444 RESID 36 (G): CA 45.744 45.744 45.983 -0.239 RESID 36 (G): H 8.748 8.748 8.694 0.054 RESID 37 (P): C 178.427 178.427 176.922 1.505 RESID 37 (P): CA 64.849 64.849 64.778 0.071 RESID 37 (P): CB 32.202 32.202 32.243 -0.041 RESID 38 (K): N 116.281 116.281 113.878 2.403 RESID 38 (K): C 176.306 176.306 175.045 1.261 RESID 38 (K): CA 54.664 54.664 55.776 -1.112 RESID 38 (K): CB 32.645 32.645 31.939 0.706 RESID 38 (K): H 8.262 8.262 7.994 0.268 RESID 39 (Q): N 121.587 121.587 118.882 2.705 RESID 39 (Q): C 176.105 176.105 175.250 0.855 RESID 39 (Q): CA 55.448 55.448 54.462 0.986 RESID 39 (Q): CB 29.540 29.540 31.839 -2.299 RESID 39 (Q): H 7.680 7.680 7.714 -0.034 RESID 40 (T): N 124.944 124.944 113.727 11.217 RESID 40 (T): C 172.592 172.592 173.679 -1.087 RESID 40 (T): CA 63.650 63.650 62.808 0.842 RESID 40 (T): CB 69.597 69.597 67.503 2.094 RESID 40 (T): H 8.525 8.525 8.654 -0.129 RESID 41 (Q): N 122.782 122.782 123.769 -0.987 RESID 41 (Q): C 174.312 174.312 174.929 -0.617 RESID 41 (Q): CA 55.149 55.149 56.038 -0.889 RESID 41 (Q): CB 33.926 33.926 29.881 4.045 RESID 41 (Q): H 8.821 8.821 8.185 0.636 RESID 42 (V): N 118.560 118.560 125.361 -6.801 RESID 42 (V): C 173.505 173.505 175.466 -1.961 RESID 42 (V): CA 60.005 60.005 60.619 -0.614 RESID 42 (V): CB 36.835 36.835 34.414 2.421 RESID 42 (V): H 8.135 8.135 8.629 -0.494 RESID 43 (G): N 110.800 110.800 114.147 -3.347 RESID 43 (G): C 172.196 172.196 172.431 -0.235 RESID 43 (G): CA 43.290 43.290 43.083 0.207 RESID 43 (G): H 8.606 8.606 8.929 -0.323 RESID 44 (I): N 115.225 115.225 124.114 -8.889 RESID 44 (I): C 174.136 174.136 175.137 -1.001 RESID 44 (I): CA 60.846 60.846 60.889 -0.043 RESID 44 (I): CB 41.252 41.252 39.883 1.369 RESID 44 (I): H 7.361 7.361 8.405 -1.044 RESID 45 (V): N 126.880 126.880 126.100 0.780 RESID 45 (V): C 173.113 173.113 174.222 -1.109 RESID 45 (V): CA 59.832 59.832 60.486 -0.654 RESID 45 (V): CB 35.735 35.735 35.144 0.591 RESID 45 (V): H 9.245 9.245 9.147 0.098 RESID 46 (Q): N 124.650 124.650 124.759 -0.109 RESID 46 (Q): C 173.879 173.879 174.873 -0.994 RESID 46 (Q): CA 53.759 53.759 53.372 0.387 RESID 46 (Q): CB 32.485 32.485 32.033 0.452 RESID 46 (Q): H 9.333 9.333 8.656 0.677 RESID 47 (Y): N 123.588 123.588 118.908 4.680 RESID 47 (Y): C 172.762 172.762 174.140 -1.378 RESID 47 (Y): CA 55.419 55.419 55.596 -0.177 RESID 47 (Y): CB 44.504 44.504 42.358 2.146 RESID 47 (Y): H 9.300 9.300 9.043 0.257 RESID 48 (G): N 107.867 107.867 108.891 -1.024 RESID 48 (G): C 172.936 172.936 173.618 -0.682 RESID 48 (G): CA 48.040 48.040 46.271 1.769 RESID 48 (G): H 7.894 7.894 8.151 -0.257 RESID 49 (E): N 127.160 127.160 120.265 6.895 RESID 49 (E): C 174.960 174.960 176.176 -1.216 RESID 49 (E): CA 58.254 58.254 58.140 0.114 RESID 49 (E): CB 30.943 30.943 29.767 1.176 RESID 49 (E): H 9.355 9.355 8.606 0.749 RESID 50 (N): N 112.730 112.730 115.704 -2.974 RESID 50 (N): C 174.229 174.229 172.881 1.348 RESID 50 (N): CA 50.806 50.806 52.351 -1.545 RESID 50 (N): CB 41.127 41.127 41.271 -0.144 RESID 50 (N): H 7.494 7.494 7.715 -0.221 RESID 51 (V): N 118.965 118.965 120.297 -1.332 RESID 51 (V): C 174.904 174.904 175.447 -0.543 RESID 51 (V): CA 62.730 62.730 61.652 1.078 RESID 51 (V): CB 34.034 34.034 33.505 0.529 RESID 51 (V): H 8.647 8.647 8.543 0.104 RESID 52 (T): N 122.865 122.865 123.013 -0.148 RESID 52 (T): C 173.383 173.383 173.227 0.156 RESID 52 (T): CA 61.809 61.809 61.029 0.780 RESID 52 (T): CB 71.943 71.943 70.339 1.604 RESID 52 (T): H 9.183 9.183 9.217 -0.035 RESID 53 (H): N 126.441 126.441 122.373 4.068 RESID 53 (H): C 175.728 175.728 174.274 1.454 RESID 53 (H): CA 57.162 57.162 54.120 3.042 RESID 53 (H): CB 31.084 31.084 30.014 1.070 RESID 53 (H): H 8.995 8.995 8.207 0.788 RESID 54 (E): N 126.720 126.720 124.379 2.341 RESID 54 (E): C 178.106 178.106 175.692 2.414 RESID 54 (E): CA 57.886 57.886 57.600 0.286 RESID 54 (E): CB 28.570 28.570 30.304 -1.734 RESID 54 (E): H 8.901 8.901 8.906 -0.005 RESID 55 (F): N 106.460 106.460 117.840 -11.380 RESID 55 (F): C 174.320 174.320 176.036 -1.716 RESID 55 (F): CA 57.044 57.044 56.567 0.477 RESID 55 (F): CB 40.763 40.763 40.916 -0.153 RESID 55 (F): H 7.351 7.351 8.275 -0.924 RESID 56 (N): N 119.296 119.296 119.186 0.110 RESID 56 (N): CA 52.079 52.079 53.180 -1.101 RESID 56 (N): CB 39.705 39.705 39.214 0.491 RESID 56 (N): H 8.378 8.378 8.561 -0.183 RESID 57 (L): C 175.843 175.843 178.041 -2.198 RESID 57 (L): CA 58.498 58.498 57.602 0.896 RESID 57 (L): CB 43.994 43.994 42.993 1.001 RESID 58 (N): N 108.256 108.256 114.906 -6.650 RESID 58 (N): C 177.051 177.051 174.356 2.695 RESID 58 (N): CA 50.879 50.879 52.191 -1.312 RESID 58 (N): CB 38.911 38.911 37.490 1.421 RESID 58 (N): H 7.345 7.345 7.860 -0.515 RESID 59 (K): N 121.550 121.550 120.939 0.611 RESID 59 (K): C 176.380 176.380 176.395 -0.015 RESID 59 (K): CA 59.241 59.241 55.812 3.429 RESID 59 (K): CB 32.863 32.863 32.942 -0.079 RESID 59 (K): H 7.793 7.793 7.259 0.534 RESID 60 (Y): N 115.388 115.388 114.791 0.597 RESID 60 (Y): C 176.551 176.551 175.435 1.116 RESID 60 (Y): CA 56.785 56.785 56.334 0.451 RESID 60 (Y): CB 40.587 40.587 39.859 0.728 RESID 60 (Y): H 8.838 8.838 7.298 1.540 RESID 61 (S): N 113.454 113.454 113.583 -0.129 RESID 61 (S): C 172.093 172.093 174.006 -1.913 RESID 61 (S): CA 57.686 57.686 58.440 -0.754 RESID 61 (S): CB 64.641 64.641 65.652 -1.011 RESID 61 (S): H 8.869 8.869 9.806 -0.937 RESID 62 (S): N 110.923 110.923 117.178 -6.255 RESID 62 (S): C 174.355 174.355 175.037 -0.682 RESID 62 (S): CA 56.928 56.928 56.637 0.291 RESID 62 (S): CB 67.154 67.154 65.717 1.437 RESID 62 (S): H 7.236 7.236 8.600 -1.364 RESID 63 (T): N 120.405 120.405 119.612 0.793 RESID 63 (T): C 175.543 175.543 176.155 -0.612 RESID 63 (T): CA 69.245 69.245 67.788 1.457 RESID 63 (T): CB 67.203 67.203 68.613 -1.410 RESID 63 (T): H 9.263 9.263 8.649 0.614 RESID 64 (E): N 119.002 119.002 122.124 -3.122 RESID 64 (E): C 178.754 178.754 178.578 0.176 RESID 64 (E): CA 60.437 60.437 59.995 0.442 RESID 64 (E): CB 29.466 29.466 29.180 0.286 RESID 64 (E): H 8.873 8.873 8.765 0.108 RESID 65 (E): N 114.467 114.467 119.040 -4.573 RESID 65 (E): CA 59.051 59.051 58.968 0.083 RESID 65 (E): CB 31.338 31.338 29.562 1.776 RESID 65 (E): H 7.299 7.299 7.724 -0.425 RESID 66 (V): N 118.486 118.486 119.617 -1.131 RESID 66 (V): C 176.723 176.723 177.906 -1.183 RESID 66 (V): CA 66.018 66.018 65.859 0.159 RESID 66 (V): CB 31.535 31.535 31.248 0.287 RESID 66 (V): H 7.361 7.361 7.345 0.016 RESID 67 (L): N 119.314 119.314 121.092 -1.778 RESID 67 (L): C 180.087 180.087 178.420 1.667 RESID 67 (L): CA 58.000 58.000 57.687 0.313 RESID 67 (L): CB 41.941 41.941 41.481 0.460 RESID 67 (L): H 8.154 8.154 8.306 -0.152 RESID 68 (V): N 117.110 117.110 119.038 -1.928 RESID 68 (V): C 179.736 179.736 177.820 1.916 RESID 68 (V): CA 66.193 66.193 66.967 -0.774 RESID 68 (V): CB 32.196 32.196 31.392 0.804 RESID 68 (V): H 7.110 7.110 8.330 -1.220 RESID 69 (A): N 119.661 119.661 121.112 -1.451 RESID 69 (A): C 181.653 181.653 179.232 2.421 RESID 69 (A): CA 55.080 55.080 54.998 0.082 RESID 69 (A): CB 20.080 20.080 17.725 2.355 RESID 69 (A): H 6.970 6.970 8.004 -1.034 RESID 70 (A): N 120.071 120.071 121.309 -1.238 RESID 70 (A): C 178.758 178.758 179.071 -0.313 RESID 70 (A): CA 55.103 55.103 55.356 -0.253 RESID 70 (A): CB 18.097 18.097 18.704 -0.607 RESID 70 (A): H 8.881 8.881 8.160 0.721 RESID 71 (K): N 112.889 112.889 116.661 -3.772 RESID 71 (K): C 177.551 177.551 178.189 -0.638 RESID 71 (K): CA 58.190 58.190 58.123 0.067 RESID 71 (K): CB 32.837 32.837 32.266 0.571 RESID 71 (K): H 7.124 7.124 8.039 -0.915 RESID 72 (K): N 114.633 114.633 120.608 -5.975 RESID 72 (K): C 176.789 176.789 177.263 -0.474 RESID 72 (K): CA 55.865 55.865 58.006 -2.141 RESID 72 (K): CB 33.407 33.407 33.548 -0.141 RESID 72 (K): H 7.150 7.150 7.606 -0.456 RESID 73 (I): N 120.045 120.045 122.552 -2.507 RESID 73 (I): C 176.494 176.494 174.822 1.672 RESID 73 (I): CA 63.029 63.029 61.938 1.091 RESID 73 (I): CB 37.347 37.347 36.730 0.617 RESID 73 (I): H 7.164 7.164 8.185 -1.021 RESID 74 (V): N 126.199 126.199 122.232 3.967 RESID 74 (V): C 174.021 174.021 174.040 -0.019 RESID 74 (V): CA 59.647 59.647 59.385 0.262 RESID 74 (V): CB 33.973 33.973 33.578 0.395 RESID 74 (V): H 8.174 8.174 7.558 0.616 RESID 75 (Q): N 123.009 123.009 124.614 -1.605 RESID 75 (Q): CA 55.478 55.478 54.989 0.489 RESID 75 (Q): CB 27.131 27.131 28.983 -1.851 RESID 75 (Q): H 7.569 7.569 6.674 0.895 RESID 76 (R): N 129.740 129.740 123.468 6.272 RESID 76 (R): C 178.628 178.628 176.198 2.430 RESID 76 (R): CA 57.917 57.917 56.417 1.500 RESID 76 (R): CB 29.779 29.779 30.653 -0.874 RESID 76 (R): H 9.670 9.670 8.673 0.997 RESID 77 (G): N 106.443 106.443 105.260 1.183 RESID 77 (G): C 174.221 174.221 172.466 1.755 RESID 77 (G): CA 44.916 44.916 44.841 0.075 RESID 77 (G): H 7.360 7.360 7.505 -0.145 RESID 78 (G): N 103.622 103.622 105.574 -1.952 RESID 78 (G): C 172.710 172.710 174.535 -1.825 RESID 78 (G): CA 46.986 46.986 44.726 2.260 RESID 78 (G): H 7.851 7.851 8.008 -0.158 RESID 79 (R): N 124.452 124.452 122.351 2.101 RESID 79 (R): C 174.484 174.484 176.693 -2.209 RESID 79 (R): CA 57.437 57.437 57.879 -0.442 RESID 79 (R): CB 30.338 30.338 30.347 -0.009 RESID 79 (R): H 9.952 9.952 8.588 1.364 RESID 80 (Q): N 113.887 113.887 115.590 -1.703 RESID 80 (Q): C 173.824 173.824 174.062 -0.238 RESID 80 (Q): CA 55.041 55.041 54.759 0.282 RESID 80 (Q): CB 35.655 35.655 32.363 3.292 RESID 80 (Q): H 7.411 7.411 7.931 -0.519 RESID 81 (T): N 117.791 117.791 116.239 1.552 RESID 81 (T): C 175.393 175.393 172.884 2.509 RESID 81 (T): CA 62.222 62.222 61.595 0.627 RESID 81 (T): CB 71.140 71.140 69.817 1.323 RESID 81 (T): H 11.198 11.198 8.338 2.860 RESID 82 (M): N 128.338 128.338 127.840 0.498 RESID 82 (M): C 175.011 175.011 176.993 -1.982 RESID 82 (M): CA 52.078 52.078 54.231 -2.153 RESID 82 (M): CB 29.146 29.146 33.987 -4.841 RESID 82 (M): H 8.679 8.679 8.933 -0.254 RESID 83 (T): N 120.032 120.032 119.438 0.594 RESID 83 (T): C 175.014 175.014 176.126 -1.112 RESID 83 (T): CA 65.627 65.627 65.482 0.145 RESID 83 (T): CB 69.254 69.254 68.807 0.447 RESID 83 (T): H 6.986 6.986 8.768 -1.782 RESID 84 (A): N 126.207 126.207 123.345 2.862 RESID 84 (A): C 179.500 179.500 179.135 0.365 RESID 84 (A): CA 56.069 56.069 54.598 1.471 RESID 84 (A): CB 16.730 16.730 18.082 -1.352 RESID 84 (A): H 10.069 10.069 8.360 1.709 RESID 85 (L): N 119.501 119.501 118.303 1.198 RESID 85 (L): C 181.098 181.098 179.160 1.938 RESID 85 (L): CA 57.906 57.906 57.216 0.690 RESID 85 (L): CB 41.768 41.768 41.574 0.194 RESID 85 (L): H 8.166 8.166 7.759 0.407 RESID 86 (G): N 110.546 110.546 107.519 3.027 RESID 86 (G): C 174.135 174.135 176.152 -2.017 RESID 86 (G): CA 47.323 47.323 46.843 0.480 RESID 86 (G): H 8.720 8.720 7.534 1.186 RESID 87 (I): N 120.213 120.213 121.511 -1.298 RESID 87 (I): C 177.503 177.503 177.445 0.058 RESID 87 (I): CA 66.253 66.253 63.006 3.247 RESID 87 (I): CB 38.911 38.911 36.675 2.236 RESID 87 (I): H 8.141 8.141 7.525 0.616 RESID 88 (D): N 118.326 118.326 120.137 -1.811 RESID 88 (D): C 178.751 178.751 178.654 0.097 RESID 88 (D): CA 57.569 57.569 57.636 -0.067 RESID 88 (D): CB 43.248 43.248 41.002 2.246 RESID 88 (D): H 8.512 8.512 8.615 -0.103 RESID 89 (T): N 112.028 112.028 116.618 -4.590 RESID 89 (T): C 176.400 176.400 176.009 0.391 RESID 89 (T): CA 68.345 68.345 65.963 2.382 RESID 89 (T): CB 67.082 67.082 69.009 -1.927 RESID 89 (T): H 8.470 8.470 7.860 0.610 RESID 90 (A): N 124.209 124.209 124.577 -0.368 RESID 90 (A): C 178.756 178.756 178.750 0.006 RESID 90 (A): CA 56.016 56.016 55.166 0.850 RESID 90 (A): CB 19.009 19.009 18.239 0.770 RESID 90 (A): H 8.159 8.159 8.184 -0.025 RESID 91 (R): N 116.481 116.481 115.538 0.943 RESID 91 (R): C 177.990 177.990 177.970 0.020 RESID 91 (R): CA 60.729 60.729 59.165 1.564 RESID 91 (R): CB 29.918 29.918 30.083 -0.165 RESID 91 (R): H 8.479 8.479 7.969 0.510 RESID 92 (K): N 113.675 113.675 118.071 -4.396 RESID 92 (K): C 178.208 178.208 177.629 0.579 RESID 92 (K): CA 58.980 58.980 58.034 0.946 RESID 92 (K): CB 34.233 34.233 33.155 1.078 RESID 92 (K): H 8.073 8.073 7.271 0.802 RESID 93 (E): N 112.950 112.950 117.445 -4.495 RESID 93 (E): C 178.160 178.160 176.649 1.511 RESID 93 (E): CA 57.300 57.300 57.367 -0.067 RESID 93 (E): CB 33.059 33.059 30.410 2.649 RESID 93 (E): H 8.678 8.678 8.425 0.253 RESID 94 (A): N 119.150 119.150 122.530 -3.380 RESID 94 (A): C 177.262 177.262 178.371 -1.109 RESID 94 (A): CA 55.111 55.111 53.063 2.048 RESID 94 (A): CB 20.213 20.213 19.595 0.618 RESID 94 (A): H 8.529 8.529 7.709 0.820 RESID 95 (F): N 111.282 111.282 119.153 -7.871 RESID 95 (F): C 175.308 175.308 174.743 0.565 RESID 95 (F): CA 56.984 56.984 55.745 1.238 RESID 95 (F): CB 37.965 37.965 37.142 0.823 RESID 95 (F): H 6.981 6.981 7.854 -0.873 RESID 96 (T): N 106.274 106.274 114.692 -8.418 RESID 96 (T): CA 59.540 59.540 59.479 0.061 RESID 96 (T): CB 71.910 71.910 70.747 1.163 RESID 96 (T): H 6.842 6.842 7.532 -0.690 RESID 98 (A): C 179.284 179.284 178.654 0.630 RESID 98 (A): CA 55.021 55.021 54.312 0.709 RESID 98 (A): CB 18.656 18.656 18.715 -0.059 RESID 99 (R): N 114.439 114.439 116.991 -2.552 RESID 99 (R): C 174.052 174.052 175.899 -1.847 RESID 99 (R): CA 56.715 56.715 54.623 2.092 RESID 99 (R): CB 30.274 30.274 30.341 -0.067 RESID 99 (R): H 7.061 7.061 7.842 -0.781 RESID 100 (G): N 101.608 101.608 107.257 -5.649 RESID 100 (G): C 174.164 174.164 173.022 1.142 RESID 100 (G): CA 45.710 45.710 44.981 0.729 RESID 100 (G): H 7.496 7.496 7.934 -0.438 RESID 101 (A): N 123.007 123.007 121.125 1.882 RESID 101 (A): C 177.955 177.955 177.154 0.801 RESID 101 (A): CA 53.120 53.120 50.640 2.480 RESID 101 (A): CB 18.525 18.525 21.358 -2.833 RESID 101 (A): H 7.691 7.691 7.614 0.077 RESID 102 (R): N 124.837 124.837 122.195 2.642 RESID 102 (R): C 176.459 176.459 176.796 -0.337 RESID 102 (R): CA 55.186 55.186 55.177 0.009 RESID 102 (R): CB 32.273 32.273 31.049 1.224 RESID 102 (R): H 9.456 9.456 8.639 0.817 RESID 103 (R): N 123.729 123.729 119.646 4.083 RESID 103 (R): CA 57.793 57.793 56.193 1.600 RESID 103 (R): CB 30.039 30.039 29.176 0.863 RESID 103 (R): H 8.520 8.520 8.586 -0.066 RESID 104 (G): N 108.061 108.061 107.647 0.414 RESID 104 (G): CA 45.909 45.909 44.771 1.138 RESID 104 (G): H 8.345 8.345 8.057 0.288 RESID 105 (V): N 118.807 118.807 120.841 -2.034 RESID 105 (V): C 176.102 176.102 174.735 1.367 RESID 105 (V): CA 61.805 61.805 61.659 0.146 RESID 105 (V): CB 31.820 31.820 31.415 0.405 RESID 105 (V): H 7.298 7.298 7.769 -0.471 RESID 106 (K): N 127.841 127.841 124.412 3.429 RESID 106 (K): C 174.143 174.143 174.842 -0.699 RESID 106 (K): CA 57.647 57.647 56.587 1.060 RESID 106 (K): CB 33.387 33.387 30.366 3.021 RESID 106 (K): H 8.288 8.288 7.980 0.308 RESID 107 (K): N 122.939 122.939 122.315 0.624 RESID 107 (K): C 176.540 176.540 175.915 0.625 RESID 107 (K): CA 55.587 55.587 56.017 -0.430 RESID 107 (K): CB 35.607 35.607 33.344 2.263 RESID 107 (K): H 8.401 8.401 8.278 0.123 RESID 108 (V): N 122.376 122.376 124.862 -2.486 RESID 108 (V): C 174.507 174.507 174.953 -0.446 RESID 108 (V): CA 60.011 60.011 60.738 -0.727 RESID 108 (V): CB 36.923 36.923 34.935 1.988 RESID 108 (V): H 8.940 8.940 9.367 -0.427 RESID 109 (M): N 124.377 124.377 126.570 -2.193 RESID 109 (M): C 175.232 175.232 174.857 0.375 RESID 109 (M): CA 54.123 54.123 54.734 -0.612 RESID 109 (M): CB 39.360 39.360 35.509 3.851 RESID 109 (M): H 9.599 9.599 9.488 0.111 RESID 110 (V): N 123.296 123.296 125.237 -1.941 RESID 110 (V): CA 61.198 61.198 61.413 -0.215 RESID 110 (V): CB 34.175 34.175 33.349 0.826 RESID 110 (V): H 8.484 8.484 9.381 -0.897 RESID 111 (I): N 128.689 128.689 127.600 1.089 RESID 111 (I): C 173.965 173.965 174.781 -0.816 RESID 111 (I): CA 61.337 61.337 59.383 1.954 RESID 111 (I): CB 41.289 41.289 41.778 -0.489 RESID 111 (I): H 9.330 9.330 9.116 0.214 RESID 112 (V): N 127.498 127.498 125.101 2.397 RESID 112 (V): C 174.932 174.932 174.490 0.442 RESID 112 (V): CA 60.642 60.642 59.786 0.856 RESID 112 (V): CB 33.190 33.190 34.296 -1.106 RESID 112 (V): H 8.376 8.376 8.385 -0.009 RESID 113 (T): N 116.756 116.756 118.820 -2.064 RESID 113 (T): C 170.881 170.881 172.811 -1.930 RESID 113 (T): CA 60.693 60.693 60.367 0.326 RESID 113 (T): CB 67.772 67.772 70.388 -2.616 RESID 113 (T): H 8.521 8.521 8.925 -0.404 RESID 114 (D): N 122.719 122.719 124.451 -1.732 RESID 114 (D): C 177.015 177.015 176.337 0.678 RESID 114 (D): CA 54.041 54.041 52.849 1.192 RESID 114 (D): CB 42.671 42.671 42.846 -0.175 RESID 114 (D): H 7.341 7.341 8.390 -1.049 RESID 115 (G): N 103.370 103.370 109.458 -6.088 RESID 115 (G): C 171.751 171.751 174.686 -2.935 RESID 115 (G): CA 46.670 46.670 45.425 1.245 RESID 115 (G): H 7.312 7.312 7.858 -0.546 RESID 116 (E): N 120.631 120.631 119.276 1.355 RESID 116 (E): C 175.037 175.037 175.849 -0.812 RESID 116 (E): CA 54.252 54.252 53.931 0.321 RESID 116 (E): CB 27.313 27.313 28.066 -0.753 RESID 116 (E): H 7.332 7.332 8.387 -1.055 RESID 117 (S): N 116.730 116.730 118.194 -1.464 RESID 117 (S): C 176.356 176.356 173.955 2.401 RESID 117 (S): CA 57.832 57.832 59.682 -1.850 RESID 117 (S): CB 66.407 66.407 63.185 3.222 RESID 117 (S): H 7.964 7.964 8.100 -0.136 RESID 118 (H): N 115.543 115.543 125.680 -10.137 RESID 118 (H): C 176.602 176.602 174.638 1.964 RESID 118 (H): CA 59.291 59.291 56.732 2.559 RESID 118 (H): CB 32.819 32.819 31.062 1.757 RESID 118 (H): H 9.274 9.274 8.261 1.013 RESID 119 (D): N 120.197 120.197 121.195 -0.998 RESID 119 (D): CA 52.565 52.565 52.908 -0.343 RESID 119 (D): CB 40.309 40.309 40.950 -0.641 RESID 119 (D): H 8.160 8.160 8.616 -0.456 RESID 120 (N): CA 56.154 56.154 54.637 1.517 RESID 120 (N): CB 38.139 38.139 38.330 -0.191 RESID 121 (H): CA 58.471 58.471 60.080 -1.609 RESID 121 (H): CB 29.510 29.510 29.730 -0.220 RESID 122 (R): N 117.636 117.636 119.583 -1.947 RESID 122 (R): CA 55.611 55.611 59.210 -3.599 RESID 122 (R): CB 31.786 31.786 30.164 1.622 RESID 122 (R): H 7.299 7.299 8.073 -0.774 RESID 123 (L): N 119.507 119.507 121.479 -1.972 RESID 123 (L): CA 58.471 58.471 58.226 0.245 RESID 123 (L): CB 42.176 42.176 41.673 0.503 RESID 123 (L): H 7.065 7.065 7.565 -0.500 RESID 124 (K): N 116.723 116.723 117.594 -0.871 RESID 124 (K): CA 60.473 60.473 58.657 1.816 RESID 124 (K): CB 31.875 31.875 31.568 0.307 RESID 124 (K): H 8.426 8.426 8.336 0.090 RESID 125 (K): N 119.329 119.329 120.504 -1.175 RESID 125 (K): CA 58.352 58.352 59.098 -0.746 RESID 125 (K): CB 31.484 31.484 32.096 -0.612 RESID 125 (K): H 7.746 7.746 7.578 0.168 RESID 126 (V): N 117.688 117.688 119.280 -1.592 RESID 126 (V): C 178.187 178.187 178.130 0.057 RESID 126 (V): CA 66.142 66.142 66.230 -0.088 RESID 126 (V): CB 31.976 31.976 31.617 0.359 RESID 126 (V): H 7.450 7.450 8.125 -0.675 RESID 127 (I): N 120.125 120.125 121.421 -1.296 RESID 127 (I): C 178.008 178.008 179.230 -1.222 RESID 127 (I): CA 63.283 63.283 63.195 0.088 RESID 127 (I): CB 35.369 35.369 36.798 -1.429 RESID 127 (I): H 8.653 8.653 8.260 0.393 RESID 128 (Q): N 121.110 121.110 119.661 1.449 RESID 128 (Q): C 178.258 178.258 177.964 0.294 RESID 128 (Q): CA 58.797 58.797 59.020 -0.223 RESID 128 (Q): CB 27.505 27.505 28.111 -0.606 RESID 128 (Q): H 8.009 8.009 8.728 -0.719 RESID 129 (D): N 119.024 119.024 121.447 -2.423 RESID 129 (D): C 179.705 179.705 178.399 1.306 RESID 129 (D): CA 58.062 58.062 57.080 0.982 RESID 129 (D): CB 39.777 39.777 40.768 -0.991 RESID 129 (D): H 8.428 8.428 8.244 0.184 RESID 130 (C): N 115.536 115.536 118.141 -2.605 RESID 130 (C): C 176.824 176.824 176.561 0.263 RESID 130 (C): CA 64.211 64.211 60.728 3.483 RESID 130 (C): CB 27.770 27.770 27.235 0.534 RESID 130 (C): H 7.608 7.608 8.358 -0.750 RESID 131 (E): N 123.098 123.098 122.837 0.261 RESID 131 (E): C 180.904 180.904 179.054 1.850 RESID 131 (E): CA 59.010 59.010 59.844 -0.834 RESID 131 (E): CB 29.418 29.418 29.486 -0.069 RESID 131 (E): H 8.538 8.538 8.326 0.212 RESID 132 (D): N 121.058 121.058 119.716 1.342 RESID 132 (D): C 177.666 177.666 177.959 -0.293 RESID 132 (D): CA 57.002 57.002 56.590 0.412 RESID 132 (D): CB 40.439 40.439 41.176 -0.737 RESID 132 (D): H 8.844 8.844 7.870 0.974 RESID 133 (E): N 116.312 116.312 116.609 -0.297 RESID 133 (E): C 174.841 174.841 175.411 -0.570 RESID 133 (E): CA 56.298 56.298 56.443 -0.145 RESID 133 (E): CB 30.266 30.266 29.881 0.385 RESID 133 (E): H 6.997 6.997 7.662 -0.665 RESID 134 (N): N 113.879 113.879 114.611 -0.732 RESID 134 (N): C 174.994 174.994 174.979 0.015 RESID 134 (N): CA 54.449 54.449 53.786 0.663 RESID 134 (N): CB 37.147 37.147 36.218 0.929 RESID 134 (N): H 8.069 8.069 7.680 0.389 RESID 135 (I): N 118.502 118.502 118.950 -0.448 RESID 135 (I): C 175.226 175.226 176.304 -1.078 RESID 135 (I): CA 61.286 61.286 61.167 0.119 RESID 135 (I): CB 39.056 39.056 39.005 0.051 RESID 135 (I): H 7.583 7.583 7.774 -0.191 RESID 136 (Q): N 131.359 131.359 127.047 4.312 RESID 136 (Q): C 174.743 174.743 175.022 -0.279 RESID 136 (Q): CA 56.088 56.088 55.751 0.337 RESID 136 (Q): CB 29.385 29.385 28.320 1.065 RESID 136 (Q): H 7.950 7.950 8.545 -0.595 RESID 137 (R): N 124.191 124.191 122.986 1.205 RESID 137 (R): C 175.598 175.598 174.384 1.214 RESID 137 (R): CA 54.853 54.853 53.882 0.971 RESID 137 (R): CB 31.120 31.120 32.685 -1.565 RESID 137 (R): H 9.182 9.182 7.999 1.183 RESID 138 (F): N 121.323 121.323 121.746 -0.423 RESID 138 (F): C 175.241 175.241 174.611 0.630 RESID 138 (F): CA 56.641 56.641 56.836 -0.195 RESID 138 (F): CB 42.394 42.394 43.402 -1.008 RESID 138 (F): H 9.214 9.214 9.546 -0.332 RESID 139 (S): N 118.044 118.044 118.057 -0.013 RESID 139 (S): C 171.137 171.137 173.720 -2.583 RESID 139 (S): CA 55.777 55.777 57.152 -1.375 RESID 139 (S): CB 66.783 66.783 64.926 1.857 RESID 139 (S): H 9.601 9.601 9.490 0.111 RESID 140 (I): N 123.236 123.236 119.289 3.947 RESID 140 (I): C 174.822 174.822 174.102 0.720 RESID 140 (I): CA 56.556 56.556 58.328 -1.772 RESID 140 (I): CB 37.629 37.629 40.899 -3.270 RESID 140 (I): H 9.066 9.066 8.951 0.115 RESID 141 (A): N 125.375 125.375 127.015 -1.640 RESID 141 (A): C 177.131 177.131 175.658 1.473 RESID 141 (A): CA 51.117 51.117 49.703 1.414 RESID 141 (A): CB 21.403 21.403 21.265 0.138 RESID 141 (A): H 8.790 8.790 8.444 0.346 RESID 142 (I): N 123.744 123.744 124.652 -0.908 RESID 142 (I): C 174.758 174.758 174.545 0.213 RESID 142 (I): CA 58.193 58.193 59.950 -1.757 RESID 142 (I): CB 39.082 39.082 41.082 -2.000 RESID 142 (I): H 7.973 7.973 7.969 0.004 RESID 143 (L): N 123.041 123.041 125.102 -2.061 RESID 143 (L): CA 54.972 54.972 53.903 1.069 RESID 143 (L): CB 43.790 43.790 44.416 -0.626 RESID 143 (L): H 8.019 8.019 8.081 -0.062 RESID 144 (G): N 108.993 108.993 104.776 4.217 RESID 144 (G): CA 46.239 46.239 44.072 2.167 RESID 144 (G): H 8.581 8.581 8.518 0.063 RESID 145 (S): N 114.953 114.953 118.660 -3.707 RESID 145 (S): CA 58.614 58.614 57.542 1.072 RESID 145 (S): CB 63.966 63.966 61.727 2.239 RESID 145 (S): H 8.589 8.589 7.913 0.676 RESID 146 (Y): N 117.249 117.249 120.887 -3.638 RESID 146 (Y): CA 56.684 56.684 60.650 -3.966 RESID 146 (Y): CB 39.174 39.174 36.854 2.320 RESID 146 (Y): H 7.476 7.476 7.919 -0.443 RESID 147 (N): CA 53.886 53.886 54.153 -0.267 RESID 147 (N): CB 38.657 38.657 38.121 0.536 RESID 148 (R): N 123.288 123.288 120.821 2.467 RESID 148 (R): CA 55.535 55.535 55.621 -0.086 RESID 148 (R): CB 30.764 30.764 30.354 0.410 RESID 148 (R): H 8.404 8.404 8.379 0.025 RESID 149 (G): N 107.339 107.339 109.948 -2.609 RESID 149 (G): CA 45.929 45.929 44.850 1.079 RESID 149 (G): H 8.224 8.224 7.898 0.326 RESID 150 (N): N 119.090 119.090 119.587 -0.497 RESID 150 (N): C 175.341 175.341 174.779 0.562 RESID 150 (N): CA 53.387 53.387 53.537 -0.150 RESID 150 (N): CB 38.706 38.706 37.212 1.494 RESID 150 (N): H 8.309 8.309 8.493 -0.184 RESID 151 (L): N 121.177 121.177 121.600 -0.423 RESID 151 (L): C 177.527 177.527 176.345 1.182 RESID 151 (L): CA 55.737 55.737 54.736 1.001 RESID 151 (L): CB 42.673 42.673 43.026 -0.353 RESID 151 (L): H 7.929 7.929 7.855 0.074 RESID 152 (S): N 115.325 115.325 113.034 2.291 RESID 152 (S): C 175.354 175.354 175.578 -0.224 RESID 152 (S): CA 57.739 57.739 58.130 -0.391 RESID 152 (S): CB 63.247 63.247 63.797 -0.550 RESID 152 (S): H 8.185 8.185 7.955 0.230 RESID 153 (T): N 115.287 115.287 121.035 -5.748 RESID 153 (T): C 175.758 175.758 175.909 -0.151 RESID 153 (T): CA 63.577 63.577 64.774 -1.197 RESID 153 (T): CB 69.280 69.280 68.866 0.414 RESID 153 (T): H 8.134 8.134 8.692 -0.558 RESID 154 (E): N 121.501 121.501 120.883 0.618 RESID 154 (E): C 178.589 178.589 178.473 0.116 RESID 154 (E): CA 59.978 59.978 59.304 0.673 RESID 154 (E): CB 29.348 29.348 29.425 -0.077 RESID 154 (E): H 8.342 8.342 8.101 0.241 RESID 155 (K): N 117.473 117.473 117.437 0.036 RESID 155 (K): C 179.039 179.039 178.145 0.894 RESID 155 (K): CA 58.776 58.776 56.713 2.063 RESID 155 (K): CB 31.843 31.843 31.918 -0.075 RESID 155 (K): H 7.752 7.752 7.603 0.149 RESID 156 (F): N 120.254 120.254 118.501 1.753 RESID 156 (F): C 178.765 178.765 178.013 0.752 RESID 156 (F): CA 57.339 57.339 59.111 -1.772 RESID 156 (F): CB 37.037 37.037 40.182 -3.146 RESID 156 (F): H 7.072 7.072 7.506 -0.434 RESID 157 (V): N 118.268 118.268 115.251 3.017 RESID 157 (V): C 177.861 177.861 177.225 0.636 RESID 157 (V): CA 67.455 67.455 64.467 2.988 RESID 157 (V): CB 31.863 31.863 31.896 -0.033 RESID 157 (V): H 8.007 8.007 8.187 -0.180 RESID 158 (E): N 117.100 117.100 121.532 -4.432 RESID 158 (E): C 179.377 179.377 178.335 1.042 RESID 158 (E): CA 59.491 59.491 60.164 -0.673 RESID 158 (E): CB 29.346 29.346 29.017 0.329 RESID 158 (E): H 7.875 7.875 8.037 -0.162 RESID 159 (E): N 119.959 119.959 118.166 1.793 RESID 159 (E): C 179.622 179.622 178.723 0.899 RESID 159 (E): CA 60.351 60.351 58.913 1.438 RESID 159 (E): CB 29.359 29.359 28.651 0.709 RESID 159 (E): H 7.746 7.746 8.839 -1.093 RESID 160 (I): N 119.530 119.530 120.802 -1.272 RESID 160 (I): C 180.262 180.262 178.234 2.028 RESID 160 (I): CA 66.305 66.305 64.538 1.767 RESID 160 (I): CB 39.319 39.319 37.963 1.356 RESID 160 (I): H 8.094 8.094 7.492 0.602 RESID 161 (K): N 121.437 121.437 119.642 1.795 RESID 161 (K): C 178.518 178.518 178.474 0.044 RESID 161 (K): CA 60.656 60.656 58.876 1.780 RESID 161 (K): CB 32.601 32.601 31.145 1.456 RESID 161 (K): H 8.500 8.500 8.269 0.231 RESID 162 (S): N 113.380 113.380 114.755 -1.375 RESID 162 (S): C 174.773 174.773 174.861 -0.088 RESID 162 (S): CA 61.208 61.208 60.418 0.790 RESID 162 (S): CB 62.725 62.725 63.288 -0.563 RESID 162 (S): H 7.653 7.653 8.089 -0.436 RESID 163 (I): N 121.115 121.115 120.371 0.744 RESID 163 (I): C 175.371 175.371 175.037 0.334 RESID 163 (I): CA 62.854 62.854 61.475 1.379 RESID 163 (I): CB 39.637 39.637 38.471 1.166 RESID 163 (I): H 7.068 7.068 7.232 -0.164 RESID 164 (A): N 120.332 120.332 121.233 -0.901 RESID 164 (A): C 178.713 178.713 177.294 1.419 RESID 164 (A): CA 52.553 52.553 51.594 0.959 RESID 164 (A): CB 19.820 19.820 18.465 1.355 RESID 164 (A): H 6.801 6.801 7.152 -0.351 RESID 165 (S): N 120.959 120.959 120.672 0.287 RESID 165 (S): C 171.079 171.079 175.138 -4.059 RESID 165 (S): CA 61.464 61.464 60.242 1.222 RESID 165 (S): CB 61.858 61.858 63.532 -1.674 RESID 165 (S): H 8.656 8.656 8.387 0.269 RESID 166 (E): N 116.428 116.428 121.572 -5.144 RESID 166 (E): CA 54.147 54.147 54.473 -0.326 RESID 166 (E): CB 30.057 30.057 30.007 0.050 RESID 166 (E): H 7.949 7.949 8.077 -0.128 RESID 167 (P): CA 61.784 61.784 63.716 -1.932 RESID 167 (P): CB 34.469 34.469 32.124 2.345 RESID 168 (T): C 176.433 176.433 176.358 0.075 RESID 168 (T): CA 67.606 67.606 65.077 2.529 RESID 168 (T): CB 69.086 69.086 68.771 0.315 RESID 169 (E): N 118.116 118.116 121.165 -3.049 RESID 169 (E): C 177.434 177.434 176.814 0.620 RESID 169 (E): CA 58.949 58.949 58.768 0.181 RESID 169 (E): CB 28.571 28.571 29.367 -0.796 RESID 169 (E): H 9.598 9.598 8.660 0.938 RESID 170 (K): N 114.965 114.965 113.003 1.962 RESID 170 (K): C 173.967 173.967 176.188 -2.221 RESID 170 (K): CA 56.221 56.221 55.599 0.622 RESID 170 (K): CB 33.814 33.814 32.728 1.086 RESID 170 (K): H 7.300 7.300 7.405 -0.105 RESID 171 (H): N 112.017 112.017 116.075 -4.058 RESID 171 (H): C 171.860 171.860 173.304 -1.444 RESID 171 (H): CA 57.840 57.840 56.966 0.874 RESID 171 (H): CB 33.695 33.695 33.198 0.497 RESID 171 (H): H 7.198 7.198 7.778 -0.580 RESID 172 (F): N 121.188 121.188 121.735 -0.547 RESID 172 (F): C 172.383 172.383 173.463 -1.080 RESID 172 (F): CA 55.210 55.210 57.247 -2.037 RESID 172 (F): CB 41.412 41.412 40.526 0.886 RESID 172 (F): H 7.342 7.342 7.900 -0.558 RESID 173 (F): N 120.855 120.855 123.709 -2.854 RESID 173 (F): C 173.751 173.751 173.556 0.195 RESID 173 (F): CA 55.895 55.895 56.444 -0.549 RESID 173 (F): CB 45.217 45.217 43.187 2.030 RESID 173 (F): H 8.012 8.012 8.684 -0.672 RESID 174 (N): N 118.624 118.624 118.237 0.387 RESID 174 (N): C 176.826 176.826 176.755 0.071 RESID 174 (N): CA 53.298 53.298 51.714 1.584 RESID 174 (N): CB 40.549 40.549 40.655 -0.106 RESID 174 (N): H 8.760 8.760 8.673 0.087 RESID 175 (V): N 122.779 122.779 122.952 -0.173 RESID 175 (V): C 174.743 174.743 176.052 -1.309 RESID 175 (V): CA 64.542 64.542 64.494 0.048 RESID 175 (V): CB 32.081 32.081 31.601 0.480 RESID 175 (V): H 8.349 8.349 7.988 0.361 RESID 176 (S): N 111.983 111.983 111.383 0.600 RESID 176 (S): C 174.583 174.583 174.105 0.478 RESID 176 (S): CA 57.972 57.972 58.520 -0.548 RESID 176 (S): CB 63.722 63.722 63.468 0.254 RESID 176 (S): H 7.933 7.933 7.622 0.311 RESID 177 (D): N 122.321 122.321 121.700 0.621 RESID 177 (D): C 178.008 178.008 175.898 2.110 RESID 177 (D): CA 54.315 54.315 52.877 1.438 RESID 177 (D): CB 41.687 41.687 42.814 -1.127 RESID 177 (D): H 7.696 7.696 7.370 0.326 RESID 178 (E): N 128.610 128.610 126.221 2.389 RESID 178 (E): C 177.787 177.787 177.763 0.024 RESID 178 (E): CA 59.124 59.124 58.150 0.974 RESID 178 (E): CB 29.724 29.724 29.284 0.440 RESID 178 (E): H 9.211 9.211 8.866 0.345 RESID 179 (L): N 117.532 117.532 120.466 -2.934 RESID 179 (L): C 178.646 178.646 178.623 0.023 RESID 179 (L): CA 55.075 55.075 56.426 -1.351 RESID 179 (L): CB 41.784 41.784 40.551 1.233 RESID 179 (L): H 8.683 8.683 8.592 0.091 RESID 180 (A): N 123.387 123.387 122.123 1.264 RESID 180 (A): C 178.175 178.175 179.104 -0.929 RESID 180 (A): CA 55.957 55.957 54.990 0.967 RESID 180 (A): CB 19.321 19.321 17.907 1.414 RESID 180 (A): H 7.627 7.627 8.317 -0.690 RESID 181 (L): N 114.375 114.375 118.100 -3.725 RESID 181 (L): C 178.681 178.681 178.607 0.074 RESID 181 (L): CA 58.132 58.132 57.081 1.051 RESID 181 (L): CB 41.138 41.138 41.480 -0.342 RESID 181 (L): H 7.638 7.638 7.395 0.243 RESID 182 (V): N 113.683 113.683 119.671 -5.988 RESID 182 (V): C 178.401 178.401 177.888 0.513 RESID 182 (V): CA 65.175 65.175 66.917 -1.742 RESID 182 (V): CB 31.975 31.975 31.335 0.640 RESID 182 (V): H 7.448 7.448 7.197 0.251 RESID 183 (T): N 116.081 116.081 117.251 -1.170 RESID 183 (T): C 176.701 176.701 176.646 0.055 RESID 183 (T): CA 66.999 66.999 66.973 0.026 RESID 183 (T): CB 67.885 67.885 68.608 -0.722 RESID 183 (T): H 7.527 7.527 7.954 -0.427 RESID 184 (I): N 124.157 124.157 122.542 1.615 RESID 184 (I): C 177.072 177.072 177.601 -0.529 RESID 184 (I): CA 66.514 66.514 65.575 0.939 RESID 184 (I): CB 38.229 38.229 37.017 1.212 RESID 184 (I): H 8.406 8.406 7.338 1.068 RESID 185 (V): N 115.165 115.165 119.125 -3.960 RESID 185 (V): C 178.544 178.544 177.758 0.786 RESID 185 (V): CA 67.002 67.002 66.754 0.248 RESID 185 (V): CB 31.006 31.006 31.182 -0.176 RESID 185 (V): H 7.429 7.429 7.863 -0.434 RESID 186 (K): N 119.326 119.326 118.538 0.788 RESID 186 (K): C 179.109 179.109 178.181 0.928 RESID 186 (K): CA 59.496 59.496 59.363 0.133 RESID 186 (K): CB 32.866 32.866 32.310 0.556 RESID 186 (K): H 7.659 7.659 8.192 -0.533 RESID 187 (T): N 116.582 116.582 114.189 2.393 RESID 187 (T): C 177.056 177.056 176.616 0.440 RESID 187 (T): CA 66.358 66.358 65.371 0.987 RESID 187 (T): CB 69.105 69.105 69.282 -0.177 RESID 187 (T): H 8.377 8.377 7.563 0.814 RESID 188 (L): N 121.469 121.469 122.783 -1.314 RESID 188 (L): C 178.177 178.177 178.723 -0.546 RESID 188 (L): CA 57.524 57.524 57.366 0.158 RESID 188 (L): CB 42.316 42.316 41.485 0.831 RESID 188 (L): H 8.262 8.262 8.546 -0.284 RESID 189 (G): N 104.655 104.655 105.432 -0.777 RESID 189 (G): C 174.400 174.400 174.731 -0.331 RESID 189 (G): CA 45.967 45.967 45.681 0.286 RESID 189 (G): H 7.898 7.898 7.930 -0.032 RESID 190 (E): N 119.430 119.430 120.092 -0.662 RESID 190 (E): C 176.344 176.344 176.852 -0.508 RESID 190 (E): CA 56.871 56.871 54.274 2.597 RESID 190 (E): CB 30.653 30.653 31.702 -1.049 RESID 190 (E): H 7.630 7.630 7.529 0.101 RESID 191 (R): N 121.191 121.191 119.225 1.966 RESID 191 (R): C 175.205 175.205 175.841 -0.636 RESID 191 (R): CA 56.061 56.061 58.938 -2.877 RESID 191 (R): CB 30.856 30.856 30.373 0.482 RESID 191 (R): H 8.126 8.126 8.866 -0.740 N HA C CA CB H RESID 3 (Q): 1.973 ----- 0.694 1.907 -2.179 0.239 RESID 4 (L): 5.694 ----- -0.056 0.406 1.417 -1.839 RESID 5 (D): 2.567 ----- -2.003 -0.094 0.965 0.545 RESID 6 (I): -2.601 ----- ----- 0.026 -1.351 -0.449 RESID 7 (V): -1.811 ----- ----- 0.681 -0.802 -0.227 RESID 8 (I): -0.837 ----- ----- 1.774 -0.484 -0.465 RESID 9 (V): 1.421 ----- -1.066 0.581 -0.482 0.573 RESID 10 (L): -3.963 ----- -1.285 0.921 0.530 0.055 RESID 11 (D): 4.941 ----- -1.761 1.219 -1.917 -0.651 RESID 12 (G): 3.271 ----- 2.034 0.105 ----- 0.677 RESID 13 (S): -2.347 ----- -1.594 1.232 -0.174 -0.079 RESID 14 (N): -3.337 ----- 0.750 1.505 0.523 0.330 RESID 15 (S): -3.750 ----- 1.739 2.041 -2.524 0.796 RESID 16 (I): 8.741 ----- 1.224 -0.721 -4.657 0.212 RESID 17 (Y): 6.336 ----- ----- 0.362 4.257 -0.182 RESID 18 (P): ----- ----- 0.025 0.441 0.360 ----- RESID 19 (W): 5.248 ----- -0.089 0.504 -0.241 0.118 RESID 20 (D): -6.241 ----- 0.472 -0.836 1.115 -0.181 RESID 21 (S): -2.699 ----- -0.201 0.512 0.055 -0.162 RESID 22 (V): 1.203 ----- 0.344 0.409 -0.014 0.058 RESID 23 (T): -2.791 ----- 1.295 0.150 -0.287 -0.571 RESID 24 (A): -1.232 ----- -0.445 0.576 0.457 0.045 RESID 25 (F): -1.469 ----- ----- 0.865 -0.295 -0.725 RESID 26 (L): -4.692 ----- ----- -0.332 1.122 -0.346 RESID 27 (N): -3.467 ----- ----- 0.792 2.383 -0.677 RESID 28 (D): -3.341 ----- ----- -0.712 -0.391 0.064 RESID 29 (L): -4.470 ----- ----- -0.105 0.364 0.220 RESID 30 (L): -3.269 ----- -0.509 0.609 1.373 -0.207 RESID 31 (E): -3.890 ----- -0.304 -0.344 -0.252 0.098 RESID 32 (R): -2.517 ----- -1.236 -1.168 -0.279 -0.320 RESID 33 (M): -2.876 ----- -0.008 -1.177 1.875 0.178 RESID 34 (D): -1.071 ----- -1.020 -1.177 0.258 0.013 RESID 35 (I): -2.124 ----- 1.445 -1.113 0.018 -0.426 RESID 36 (G): -0.444 ----- ----- -0.239 ----- 0.054 RESID 37 (P): ----- ----- 1.505 0.071 -0.041 ----- RESID 38 (K): 2.403 ----- 1.261 -1.112 0.706 0.268 RESID 39 (Q): 2.705 ----- 0.855 0.986 -2.299 -0.034 RESID 40 (T): 11.217 ----- -1.087 0.842 2.094 -0.129 RESID 41 (Q): -0.987 ----- -0.617 -0.889 4.045 0.636 RESID 42 (V): -6.801 ----- -1.961 -0.614 2.421 -0.494 RESID 43 (G): -3.347 ----- -0.235 0.207 ----- -0.323 RESID 44 (I): -8.889 ----- -1.001 -0.043 1.369 -1.044 RESID 45 (V): 0.780 ----- -1.109 -0.654 0.591 0.098 RESID 46 (Q): -0.109 ----- -0.994 0.387 0.452 0.677 RESID 47 (Y): 4.680 ----- -1.378 -0.177 2.146 0.257 RESID 48 (G): -1.024 ----- -0.682 1.769 ----- -0.257 RESID 49 (E): 6.895 ----- -1.216 0.114 1.176 0.749 RESID 50 (N): -2.974 ----- 1.348 -1.545 -0.144 -0.221 RESID 51 (V): -1.332 ----- -0.543 1.078 0.529 0.104 RESID 52 (T): -0.148 ----- 0.156 0.780 1.604 -0.035 RESID 53 (H): 4.068 ----- 1.454 3.042 1.070 0.788 RESID 54 (E): 2.341 ----- 2.414 0.286 -1.734 -0.005 RESID 55 (F): -11.380 ----- -1.716 0.477 -0.153 -0.924 RESID 56 (N): 0.110 ----- ----- -1.101 0.491 -0.183 RESID 57 (L): ----- ----- -2.198 0.896 1.001 ----- RESID 58 (N): -6.650 ----- 2.695 -1.312 1.421 -0.515 RESID 59 (K): 0.611 ----- -0.015 3.429 -0.079 0.534 RESID 60 (Y): 0.597 ----- 1.116 0.451 0.728 1.540 RESID 61 (S): -0.129 ----- -1.913 -0.754 -1.011 -0.937 RESID 62 (S): -6.255 ----- -0.682 0.291 1.437 -1.364 RESID 63 (T): 0.793 ----- -0.612 1.457 -1.410 0.614 RESID 64 (E): -3.122 ----- 0.176 0.442 0.286 0.108 RESID 65 (E): -4.573 ----- ----- 0.083 1.776 -0.425 RESID 66 (V): -1.131 ----- -1.183 0.159 0.287 0.016 RESID 67 (L): -1.778 ----- 1.667 0.313 0.460 -0.152 RESID 68 (V): -1.928 ----- 1.916 -0.774 0.804 -1.220 RESID 69 (A): -1.451 ----- 2.421 0.082 2.355 -1.034 RESID 70 (A): -1.238 ----- -0.313 -0.253 -0.607 0.721 RESID 71 (K): -3.772 ----- -0.638 0.067 0.571 -0.915 RESID 72 (K): -5.975 ----- -0.474 -2.141 -0.141 -0.456 RESID 73 (I): -2.507 ----- 1.672 1.091 0.617 -1.021 RESID 74 (V): 3.967 ----- -0.019 0.262 0.395 0.616 RESID 75 (Q): -1.605 ----- ----- 0.489 -1.851 0.895 RESID 76 (R): 6.272 ----- 2.430 1.500 -0.874 0.997 RESID 77 (G): 1.183 ----- 1.755 0.075 ----- -0.145 RESID 78 (G): -1.952 ----- -1.825 2.260 ----- -0.158 RESID 79 (R): 2.101 ----- -2.209 -0.442 -0.009 1.364 RESID 80 (Q): -1.703 ----- -0.238 0.282 3.292 -0.519 RESID 81 (T): 1.552 ----- 2.509 0.627 1.323 2.860 RESID 82 (M): 0.498 ----- -1.982 -2.153 -4.841 -0.254 RESID 83 (T): 0.594 ----- -1.112 0.145 0.447 -1.782 RESID 84 (A): 2.862 ----- 0.365 1.471 -1.352 1.709 RESID 85 (L): 1.198 ----- 1.938 0.690 0.194 0.407 RESID 86 (G): 3.027 ----- -2.017 0.480 ----- 1.186 RESID 87 (I): -1.298 ----- 0.058 3.247 2.236 0.616 RESID 88 (D): -1.811 ----- 0.097 -0.067 2.246 -0.103 RESID 89 (T): -4.590 ----- 0.391 2.382 -1.927 0.610 RESID 90 (A): -0.368 ----- 0.006 0.850 0.770 -0.025 RESID 91 (R): 0.943 ----- 0.020 1.564 -0.165 0.510 RESID 92 (K): -4.396 ----- 0.579 0.946 1.078 0.802 RESID 93 (E): -4.495 ----- 1.511 -0.067 2.649 0.253 RESID 94 (A): -3.380 ----- -1.109 2.048 0.618 0.820 RESID 95 (F): -7.871 ----- 0.565 1.238 0.823 -0.873 RESID 96 (T): -8.418 ----- ----- 0.061 1.163 -0.690 RESID 98 (A): ----- ----- 0.630 0.709 -0.059 ----- RESID 99 (R): -2.552 ----- -1.847 2.092 -0.067 -0.781 RESID 100 (G): -5.649 ----- 1.142 0.729 ----- -0.438 RESID 101 (A): 1.882 ----- 0.801 2.480 -2.833 0.077 RESID 102 (R): 2.642 ----- -0.337 0.009 1.224 0.817 RESID 103 (R): 4.083 ----- ----- 1.600 0.863 -0.066 RESID 104 (G): 0.414 ----- ----- 1.138 ----- 0.288 RESID 105 (V): -2.034 ----- 1.367 0.146 0.405 -0.471 RESID 106 (K): 3.429 ----- -0.699 1.060 3.021 0.308 RESID 107 (K): 0.624 ----- 0.625 -0.430 2.263 0.123 RESID 108 (V): -2.486 ----- -0.446 -0.727 1.988 -0.427 RESID 109 (M): -2.193 ----- 0.375 -0.612 3.851 0.111 RESID 110 (V): -1.941 ----- ----- -0.215 0.826 -0.897 RESID 111 (I): 1.089 ----- -0.816 1.954 -0.489 0.214 RESID 112 (V): 2.397 ----- 0.442 0.856 -1.106 -0.009 RESID 113 (T): -2.064 ----- -1.930 0.326 -2.616 -0.404 RESID 114 (D): -1.732 ----- 0.678 1.192 -0.175 -1.049 RESID 115 (G): -6.088 ----- -2.935 1.245 ----- -0.546 RESID 116 (E): 1.355 ----- -0.812 0.321 -0.753 -1.055 RESID 117 (S): -1.464 ----- 2.401 -1.850 3.222 -0.136 RESID 118 (H): -10.137 ----- 1.964 2.559 1.757 1.013 RESID 119 (D): -0.998 ----- ----- -0.343 -0.641 -0.456 RESID 120 (N): ----- ----- ----- 1.517 -0.191 ----- RESID 121 (H): ----- ----- ----- -1.609 -0.220 ----- RESID 122 (R): -1.947 ----- ----- -3.599 1.622 -0.774 RESID 123 (L): -1.972 ----- ----- 0.245 0.503 -0.500 RESID 124 (K): -0.871 ----- ----- 1.816 0.307 0.090 RESID 125 (K): -1.175 ----- ----- -0.746 -0.612 0.168 RESID 126 (V): -1.592 ----- 0.057 -0.088 0.359 -0.675 RESID 127 (I): -1.296 ----- -1.222 0.088 -1.429 0.393 RESID 128 (Q): 1.449 ----- 0.294 -0.223 -0.606 -0.719 RESID 129 (D): -2.423 ----- 1.306 0.982 -0.991 0.184 RESID 130 (C): -2.605 ----- 0.263 3.483 0.534 -0.750 RESID 131 (E): 0.261 ----- 1.850 -0.834 -0.069 0.212 RESID 132 (D): 1.342 ----- -0.293 0.412 -0.737 0.974 RESID 133 (E): -0.297 ----- -0.570 -0.145 0.385 -0.665 RESID 134 (N): -0.732 ----- 0.015 0.663 0.929 0.389 RESID 135 (I): -0.448 ----- -1.078 0.119 0.051 -0.191 RESID 136 (Q): 4.312 ----- -0.279 0.337 1.065 -0.595 RESID 137 (R): 1.205 ----- 1.214 0.971 -1.565 1.183 RESID 138 (F): -0.423 ----- 0.630 -0.195 -1.008 -0.332 RESID 139 (S): -0.013 ----- -2.583 -1.375 1.857 0.111 RESID 140 (I): 3.947 ----- 0.720 -1.772 -3.270 0.115 RESID 141 (A): -1.640 ----- 1.473 1.414 0.138 0.346 RESID 142 (I): -0.908 ----- 0.213 -1.757 -2.000 0.004 RESID 143 (L): -2.061 ----- ----- 1.069 -0.626 -0.062 RESID 144 (G): 4.217 ----- ----- 2.167 ----- 0.063 RESID 145 (S): -3.707 ----- ----- 1.072 2.239 0.676 RESID 146 (Y): -3.638 ----- ----- -3.966 2.320 -0.443 RESID 147 (N): ----- ----- ----- -0.267 0.536 ----- RESID 148 (R): 2.467 ----- ----- -0.086 0.410 0.025 RESID 149 (G): -2.609 ----- ----- 1.079 ----- 0.326 RESID 150 (N): -0.497 ----- 0.562 -0.150 1.494 -0.184 RESID 151 (L): -0.423 ----- 1.182 1.001 -0.353 0.074 RESID 152 (S): 2.291 ----- -0.224 -0.391 -0.550 0.230 RESID 153 (T): -5.748 ----- -0.151 -1.197 0.414 -0.558 RESID 154 (E): 0.618 ----- 0.116 0.673 -0.077 0.241 RESID 155 (K): 0.036 ----- 0.894 2.063 -0.075 0.149 RESID 156 (F): 1.753 ----- 0.752 -1.772 -3.146 -0.434 RESID 157 (V): 3.017 ----- 0.636 2.988 -0.033 -0.180 RESID 158 (E): -4.432 ----- 1.042 -0.673 0.329 -0.162 RESID 159 (E): 1.793 ----- 0.899 1.438 0.709 -1.093 RESID 160 (I): -1.272 ----- 2.028 1.767 1.356 0.602 RESID 161 (K): 1.795 ----- 0.044 1.780 1.456 0.231 RESID 162 (S): -1.375 ----- -0.088 0.790 -0.563 -0.436 RESID 163 (I): 0.744 ----- 0.334 1.379 1.166 -0.164 RESID 164 (A): -0.901 ----- 1.419 0.959 1.355 -0.351 RESID 165 (S): 0.287 ----- -4.059 1.222 -1.674 0.269 RESID 166 (E): -5.144 ----- ----- -0.326 0.050 -0.128 RESID 167 (P): ----- ----- ----- -1.932 2.345 ----- RESID 168 (T): ----- ----- 0.075 2.529 0.315 ----- RESID 169 (E): -3.049 ----- 0.620 0.181 -0.796 0.938 RESID 170 (K): 1.962 ----- -2.221 0.622 1.086 -0.105 RESID 171 (H): -4.058 ----- -1.444 0.874 0.497 -0.580 RESID 172 (F): -0.547 ----- -1.080 -2.037 0.886 -0.558 RESID 173 (F): -2.854 ----- 0.195 -0.549 2.030 -0.672 RESID 174 (N): 0.387 ----- 0.071 1.584 -0.106 0.087 RESID 175 (V): -0.173 ----- -1.309 0.048 0.480 0.361 RESID 176 (S): 0.600 ----- 0.478 -0.548 0.254 0.311 RESID 177 (D): 0.621 ----- 2.110 1.438 -1.127 0.326 RESID 178 (E): 2.389 ----- 0.024 0.974 0.440 0.345 RESID 179 (L): -2.934 ----- 0.023 -1.351 1.233 0.091 RESID 180 (A): 1.264 ----- -0.929 0.967 1.414 -0.690 RESID 181 (L): -3.725 ----- 0.074 1.051 -0.342 0.243 RESID 182 (V): -5.988 ----- 0.513 -1.742 0.640 0.251 RESID 183 (T): -1.170 ----- 0.055 0.026 -0.722 -0.427 RESID 184 (I): 1.615 ----- -0.529 0.939 1.212 1.068 RESID 185 (V): -3.960 ----- 0.786 0.248 -0.176 -0.434 RESID 186 (K): 0.788 ----- 0.928 0.133 0.556 -0.533 RESID 187 (T): 2.393 ----- 0.440 0.987 -0.177 0.814 RESID 188 (L): -1.314 ----- -0.546 0.158 0.831 -0.284 RESID 189 (G): -0.777 ----- -0.331 0.286 ----- -0.032 RESID 190 (E): -0.662 ----- -0.508 2.597 -1.049 0.101 RESID 191 (R): 1.966 ----- -0.636 -2.877 0.482 -0.740 DATA CS_STAT_INFO N RMS: 3.436 ppm Count: 180 Average Difference: 0.809 +/- 3.348 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 156 Average Difference: -0.041 +/- 1.237 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 189 Average Difference: -0.347 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 176 Average Difference: -0.309 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 180 Average Difference: 0.030 +/- 0.630 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.468 115.468 121.906 -6.438 RESID 2 (T): C 174.211 174.211 173.948 0.263 RESID 2 (T): CA 61.939 61.939 62.266 -0.327 RESID 2 (T): CB 70.018 70.018 68.014 2.003 RESID 2 (T): H 8.002 8.002 8.855 -0.853 RESID 3 (Q): N 122.804 122.804 126.536 -3.732 RESID 3 (Q): C 174.443 174.443 174.446 -0.003 RESID 3 (Q): CA 56.560 56.560 55.881 0.679 RESID 3 (Q): CB 30.049 30.049 29.163 0.886 RESID 3 (Q): H 8.225 8.225 8.057 0.168 RESID 4 (L): N 120.941 120.941 120.214 0.727 RESID 4 (L): C 174.867 174.867 174.792 0.075 RESID 4 (L): CA 54.500 54.500 54.135 0.365 RESID 4 (L): CB 47.427 47.427 44.703 2.724 RESID 4 (L): H 6.832 6.832 7.923 -1.091 RESID 5 (D): N 125.936 125.936 122.382 3.554 RESID 5 (D): C 173.417 173.417 175.248 -1.831 RESID 5 (D): CA 54.607 54.607 54.426 0.181 RESID 5 (D): CB 42.393 42.393 42.595 -0.202 RESID 5 (D): H 8.760 8.760 8.345 0.415 RESID 6 (I): N 122.489 122.489 125.026 -2.537 RESID 6 (I): CA 60.118 60.118 59.966 0.152 RESID 6 (I): CB 39.794 39.794 41.236 -1.442 RESID 6 (I): H 8.897 8.897 9.259 -0.362 RESID 7 (V): N 124.979 124.979 126.740 -1.761 RESID 7 (V): CA 60.066 60.066 59.444 0.622 RESID 7 (V): CB 34.162 34.162 34.831 -0.669 RESID 7 (V): H 9.009 9.009 8.823 0.186 RESID 8 (I): N 127.861 127.861 128.623 -0.762 RESID 8 (I): CA 59.841 59.841 58.099 1.742 RESID 8 (I): CB 38.016 38.016 37.999 0.017 RESID 8 (I): H 8.758 8.758 9.254 -0.496 RESID 9 (V): N 129.205 129.205 127.709 1.496 RESID 9 (V): C 173.949 173.949 175.099 -1.150 RESID 9 (V): CA 61.475 61.475 60.895 0.580 RESID 9 (V): CB 32.396 32.396 32.610 -0.214 RESID 9 (V): H 9.713 9.713 9.296 0.417 RESID 10 (L): N 123.753 123.753 128.380 -4.627 RESID 10 (L): C 174.175 174.175 175.369 -1.194 RESID 10 (L): CA 53.726 53.726 52.850 0.876 RESID 10 (L): CB 44.609 44.609 43.085 1.524 RESID 10 (L): H 9.261 9.261 9.083 0.178 RESID 11 (D): N 125.333 125.333 121.433 3.900 RESID 11 (D): C 174.405 174.405 176.699 -2.294 RESID 11 (D): CA 53.553 53.553 53.116 0.437 RESID 11 (D): CB 41.590 41.590 41.760 -0.170 RESID 11 (D): H 7.867 7.867 8.489 -0.622 RESID 12 (G): N 113.584 113.584 113.182 0.402 RESID 12 (G): C 176.010 176.010 174.027 1.983 RESID 12 (G): CA 44.714 44.714 44.382 0.332 RESID 12 (G): H 8.825 8.825 8.152 0.673 RESID 13 (S): N 114.408 114.408 115.443 -1.035 RESID 13 (S): C 173.728 173.728 174.731 -1.003 RESID 13 (S): CA 58.607 58.607 58.444 0.163 RESID 13 (S): CB 64.366 64.366 64.692 -0.326 RESID 13 (S): H 8.668 8.668 7.851 0.817 RESID 14 (N): N 117.122 117.122 118.241 -1.119 RESID 14 (N): C 175.323 175.323 176.249 -0.926 RESID 14 (N): CA 55.132 55.132 54.605 0.527 RESID 14 (N): CB 37.735 37.735 39.069 -1.334 RESID 14 (N): H 8.800 8.800 8.827 -0.027 RESID 15 (S): N 109.840 109.840 114.339 -4.499 RESID 15 (S): C 175.252 175.252 174.647 0.605 RESID 15 (S): CA 60.352 60.352 59.169 1.183 RESID 15 (S): CB 62.281 62.281 63.527 -1.246 RESID 15 (S): H 8.949 8.949 8.092 0.857 RESID 16 (I): N 125.955 125.955 120.223 5.732 RESID 16 (I): C 175.772 175.772 174.845 0.927 RESID 16 (I): CA 59.419 59.419 60.567 -1.148 RESID 16 (I): CB 34.858 34.858 39.933 -5.075 RESID 16 (I): H 7.463 7.463 7.599 -0.136 RESID 17 (Y): N 125.148 125.148 123.915 1.233 RESID 17 (Y): CA 55.534 55.534 54.160 1.374 RESID 17 (Y): CB 42.633 42.633 37.532 5.101 RESID 17 (Y): H 8.097 8.097 8.315 -0.218 RESID 18 (P): C 177.356 177.356 177.484 -0.128 RESID 18 (P): CA 62.705 62.705 63.449 -0.744 RESID 18 (P): CB 32.970 32.970 32.238 0.732 RESID 19 (W): N 125.777 125.777 125.696 0.081 RESID 19 (W): C 177.067 177.067 177.018 0.049 RESID 19 (W): CA 59.646 59.646 58.813 0.833 RESID 19 (W): CB 29.690 29.690 29.921 -0.231 RESID 19 (W): H 9.064 9.064 8.933 0.131 RESID 20 (D): N 112.639 112.639 120.152 -7.513 RESID 20 (D): C 178.681 178.681 178.906 -0.225 RESID 20 (D): CA 56.214 56.214 57.922 -1.708 RESID 20 (D): CB 40.384 40.384 40.537 -0.153 RESID 20 (D): H 8.476 8.476 8.715 -0.239 RESID 21 (S): N 113.464 113.464 115.913 -2.449 RESID 21 (S): C 176.264 176.264 176.577 -0.313 RESID 21 (S): CA 61.853 61.853 61.829 0.024 RESID 21 (S): CB 63.207 63.207 63.001 0.206 RESID 21 (S): H 7.436 7.436 7.668 -0.232 RESID 22 (V): N 123.136 123.136 121.555 1.581 RESID 22 (V): C 177.581 177.581 177.406 0.175 RESID 22 (V): CA 66.778 66.778 66.030 0.748 RESID 22 (V): CB 30.884 30.884 30.858 0.026 RESID 22 (V): H 7.130 7.130 7.511 -0.381 RESID 23 (T): N 110.025 110.025 113.134 -3.109 RESID 23 (T): C 177.587 177.587 176.574 1.013 RESID 23 (T): CA 66.080 66.080 66.104 -0.024 RESID 23 (T): CB 68.089 68.089 68.468 -0.379 RESID 23 (T): H 7.637 7.637 8.260 -0.623 RESID 24 (A): N 123.457 123.457 124.575 -1.118 RESID 24 (A): C 178.927 178.927 178.853 0.074 RESID 24 (A): CA 55.464 55.464 54.967 0.497 RESID 24 (A): CB 18.491 18.491 18.338 0.153 RESID 24 (A): H 7.768 7.768 8.139 -0.371 RESID 25 (F): N 118.072 118.072 120.536 -2.464 RESID 25 (F): CA 61.317 61.317 61.578 -0.261 RESID 25 (F): CB 38.938 38.938 39.271 -0.333 RESID 25 (F): H 7.064 7.064 8.259 -1.195 RESID 26 (L): N 115.251 115.251 118.907 -3.656 RESID 26 (L): CA 57.703 57.703 57.594 0.109 RESID 26 (L): CB 42.305 42.305 40.497 1.808 RESID 26 (L): H 8.016 8.016 8.588 -0.572 RESID 27 (N): N 114.759 114.759 119.357 -4.598 RESID 27 (N): CA 57.523 57.523 56.846 0.677 RESID 27 (N): CB 40.709 40.709 38.310 2.399 RESID 27 (N): H 7.842 7.842 8.495 -0.653 RESID 28 (D): N 116.899 116.899 119.681 -2.782 RESID 28 (D): CA 56.609 56.609 57.532 -0.923 RESID 28 (D): CB 40.438 40.438 40.766 -0.328 RESID 28 (D): H 7.802 7.802 8.320 -0.518 RESID 29 (L): N 118.230 118.230 122.074 -3.844 RESID 29 (L): CA 57.824 57.824 57.913 -0.089 RESID 29 (L): CB 42.013 42.013 41.679 0.334 RESID 29 (L): H 7.970 7.970 7.657 0.313 RESID 30 (L): N 114.781 114.781 118.590 -3.809 RESID 30 (L): C 178.917 178.917 179.436 -0.519 RESID 30 (L): CA 57.693 57.693 57.055 0.638 RESID 30 (L): CB 41.544 41.544 40.403 1.141 RESID 30 (L): H 8.000 8.000 8.435 -0.435 RESID 31 (E): N 113.705 113.705 117.372 -3.667 RESID 31 (E): C 177.554 177.554 177.977 -0.423 RESID 31 (E): CA 58.445 58.445 58.301 0.144 RESID 31 (E): CB 29.424 29.424 29.656 -0.232 RESID 31 (E): H 7.880 7.880 8.102 -0.222 RESID 32 (R): N 114.470 114.470 116.296 -1.826 RESID 32 (R): C 175.851 175.851 176.644 -0.793 RESID 32 (R): CA 55.549 55.549 56.904 -1.355 RESID 32 (R): CB 30.586 30.586 30.907 -0.321 RESID 32 (R): H 7.014 7.014 7.362 -0.348 RESID 33 (M): N 116.853 116.853 119.744 -2.891 RESID 33 (M): C 174.809 174.809 175.046 -0.237 RESID 33 (M): CA 54.694 54.694 53.691 1.003 RESID 33 (M): CB 35.436 35.436 31.875 3.561 RESID 33 (M): H 7.528 7.528 7.529 -0.001 RESID 34 (D): N 123.345 123.345 126.147 -2.802 RESID 34 (D): C 173.878 173.878 175.386 -1.508 RESID 34 (D): CA 53.172 53.172 55.661 -2.489 RESID 34 (D): CB 40.891 40.891 40.986 -0.095 RESID 34 (D): H 8.784 8.784 8.798 -0.014 RESID 35 (I): N 123.293 123.293 126.111 -2.818 RESID 35 (I): C 176.589 176.589 175.520 1.069 RESID 35 (I): CA 58.830 58.830 60.169 -1.339 RESID 35 (I): CB 38.073 38.073 38.346 -0.273 RESID 35 (I): H 7.188 7.188 7.650 -0.462 RESID 36 (G): N 112.822 112.822 113.829 -1.007 RESID 36 (G): CA 45.744 45.744 44.911 0.833 RESID 36 (G): H 8.748 8.748 8.453 0.295 RESID 37 (P): C 178.427 178.427 176.640 1.787 RESID 37 (P): CA 64.849 64.849 64.180 0.669 RESID 37 (P): CB 32.202 32.202 32.707 -0.505 RESID 38 (K): N 116.281 116.281 117.875 -1.594 RESID 38 (K): C 176.306 176.306 174.495 1.811 RESID 38 (K): CA 54.664 54.664 56.270 -1.605 RESID 38 (K): CB 32.645 32.645 32.514 0.131 RESID 38 (K): H 8.262 8.262 7.981 0.281 RESID 39 (Q): N 121.587 121.587 117.901 3.686 RESID 39 (Q): C 176.105 176.105 175.103 1.002 RESID 39 (Q): CA 55.448 55.448 54.641 0.807 RESID 39 (Q): CB 29.540 29.540 31.842 -2.302 RESID 39 (Q): H 7.680 7.680 7.932 -0.252 RESID 40 (T): N 124.944 124.944 115.333 9.611 RESID 40 (T): C 172.592 172.592 173.572 -0.980 RESID 40 (T): CA 63.650 63.650 63.242 0.408 RESID 40 (T): CB 69.597 69.597 66.765 2.832 RESID 40 (T): H 8.525 8.525 8.837 -0.312 RESID 41 (Q): N 122.782 122.782 122.106 0.676 RESID 41 (Q): C 174.312 174.312 174.183 0.129 RESID 41 (Q): CA 55.149 55.149 55.494 -0.345 RESID 41 (Q): CB 33.926 33.926 29.778 4.148 RESID 41 (Q): H 8.821 8.821 8.259 0.562 RESID 42 (V): N 118.560 118.560 124.471 -5.911 RESID 42 (V): C 173.505 173.505 175.915 -2.410 RESID 42 (V): CA 60.005 60.005 60.283 -0.279 RESID 42 (V): CB 36.835 36.835 34.792 2.043 RESID 42 (V): H 8.135 8.135 8.327 -0.192 RESID 43 (G): N 110.800 110.800 114.627 -3.827 RESID 43 (G): C 172.196 172.196 172.290 -0.094 RESID 43 (G): CA 43.290 43.290 43.454 -0.164 RESID 43 (G): H 8.606 8.606 8.632 -0.026 RESID 44 (I): N 115.225 115.225 124.213 -8.988 RESID 44 (I): C 174.136 174.136 175.311 -1.175 RESID 44 (I): CA 60.846 60.846 60.829 0.017 RESID 44 (I): CB 41.252 41.252 39.731 1.521 RESID 44 (I): H 7.361 7.361 8.207 -0.846 RESID 45 (V): N 126.880 126.880 126.108 0.772 RESID 45 (V): C 173.113 173.113 174.061 -0.948 RESID 45 (V): CA 59.832 59.832 60.333 -0.501 RESID 45 (V): CB 35.735 35.735 35.865 -0.130 RESID 45 (V): H 9.245 9.245 9.161 0.084 RESID 46 (Q): N 124.650 124.650 125.546 -0.896 RESID 46 (Q): C 173.879 173.879 174.308 -0.429 RESID 46 (Q): CA 53.759 53.759 53.210 0.549 RESID 46 (Q): CB 32.485 32.485 33.115 -0.630 RESID 46 (Q): H 9.333 9.333 9.195 0.138 RESID 47 (Y): N 123.588 123.588 122.639 0.949 RESID 47 (Y): C 172.762 172.762 174.016 -1.254 RESID 47 (Y): CA 55.419 55.419 55.189 0.230 RESID 47 (Y): CB 44.504 44.504 41.706 2.798 RESID 47 (Y): H 9.300 9.300 8.782 0.518 RESID 48 (G): N 107.867 107.867 111.065 -3.198 RESID 48 (G): C 172.936 172.936 173.596 -0.660 RESID 48 (G): CA 48.040 48.040 45.808 2.232 RESID 48 (G): H 7.894 7.894 8.203 -0.309 RESID 49 (E): N 127.160 127.160 120.335 6.825 RESID 49 (E): C 174.960 174.960 175.994 -1.034 RESID 49 (E): CA 58.254 58.254 58.535 -0.281 RESID 49 (E): CB 30.943 30.943 29.730 1.213 RESID 49 (E): H 9.355 9.355 8.641 0.714 RESID 50 (N): N 112.730 112.730 114.902 -2.172 RESID 50 (N): C 174.229 174.229 173.089 1.140 RESID 50 (N): CA 50.806 50.806 52.278 -1.472 RESID 50 (N): CB 41.127 41.127 42.301 -1.174 RESID 50 (N): H 7.494 7.494 7.509 -0.015 RESID 51 (V): N 118.965 118.965 120.533 -1.568 RESID 51 (V): C 174.904 174.904 175.235 -0.331 RESID 51 (V): CA 62.730 62.730 61.646 1.084 RESID 51 (V): CB 34.034 34.034 32.528 1.506 RESID 51 (V): H 8.647 8.647 8.463 0.184 RESID 52 (T): N 122.865 122.865 123.476 -0.611 RESID 52 (T): C 173.383 173.383 173.363 0.020 RESID 52 (T): CA 61.809 61.809 61.355 0.454 RESID 52 (T): CB 71.943 71.943 70.060 1.883 RESID 52 (T): H 9.183 9.183 8.514 0.669 RESID 53 (H): N 126.441 126.441 123.699 2.742 RESID 53 (H): C 175.728 175.728 175.167 0.561 RESID 53 (H): CA 57.162 57.162 53.734 3.428 RESID 53 (H): CB 31.084 31.084 30.049 1.035 RESID 53 (H): H 8.995 8.995 8.360 0.635 RESID 54 (E): N 126.720 126.720 122.044 4.676 RESID 54 (E): C 178.106 178.106 176.750 1.356 RESID 54 (E): CA 57.886 57.886 58.061 -0.175 RESID 54 (E): CB 28.570 28.570 30.264 -1.694 RESID 54 (E): H 8.901 8.901 8.740 0.161 RESID 55 (F): N 106.460 106.460 120.832 -14.372 RESID 55 (F): C 174.320 174.320 174.169 0.151 RESID 55 (F): CA 57.044 57.044 57.582 -0.538 RESID 55 (F): CB 40.763 40.763 39.951 0.812 RESID 55 (F): H 7.351 7.351 8.095 -0.744 RESID 56 (N): N 119.296 119.296 124.732 -5.436 RESID 56 (N): CA 52.079 52.079 53.401 -1.322 RESID 56 (N): CB 39.705 39.705 39.212 0.493 RESID 56 (N): H 8.378 8.378 8.566 -0.188 RESID 57 (L): C 175.843 175.843 177.751 -1.908 RESID 57 (L): CA 58.498 58.498 57.678 0.820 RESID 57 (L): CB 43.994 43.994 42.306 1.688 RESID 58 (N): N 108.256 108.256 113.803 -5.547 RESID 58 (N): C 177.051 177.051 175.574 1.477 RESID 58 (N): CA 50.879 50.879 52.960 -2.081 RESID 58 (N): CB 38.911 38.911 38.548 0.363 RESID 58 (N): H 7.345 7.345 8.062 -0.717 RESID 59 (K): N 121.550 121.550 119.541 2.009 RESID 59 (K): C 176.380 176.380 176.138 0.242 RESID 59 (K): CA 59.241 59.241 54.989 4.252 RESID 59 (K): CB 32.863 32.863 31.930 0.932 RESID 59 (K): H 7.793 7.793 7.392 0.401 RESID 60 (Y): N 115.388 115.388 118.758 -3.370 RESID 60 (Y): C 176.551 176.551 174.994 1.557 RESID 60 (Y): CA 56.785 56.785 58.098 -1.313 RESID 60 (Y): CB 40.587 40.587 38.929 1.658 RESID 60 (Y): H 8.838 8.838 7.580 1.258 RESID 61 (S): N 113.454 113.454 116.018 -2.564 RESID 61 (S): C 172.093 172.093 173.373 -1.280 RESID 61 (S): CA 57.686 57.686 58.159 -0.473 RESID 61 (S): CB 64.641 64.641 65.575 -0.934 RESID 61 (S): H 8.869 8.869 8.499 0.370 RESID 62 (S): N 110.923 110.923 112.812 -1.889 RESID 62 (S): C 174.355 174.355 174.379 -0.024 RESID 62 (S): CA 56.928 56.928 57.899 -0.971 RESID 62 (S): CB 67.154 67.154 64.609 2.546 RESID 62 (S): H 7.236 7.236 7.598 -0.362 RESID 63 (T): N 120.405 120.405 117.970 2.435 RESID 63 (T): C 175.543 175.543 176.134 -0.591 RESID 63 (T): CA 69.245 69.245 67.670 1.575 RESID 63 (T): CB 67.203 67.203 68.794 -1.591 RESID 63 (T): H 9.263 9.263 8.582 0.681 RESID 64 (E): N 119.002 119.002 121.252 -2.250 RESID 64 (E): C 178.754 178.754 178.414 0.340 RESID 64 (E): CA 60.437 60.437 60.438 -0.001 RESID 64 (E): CB 29.466 29.466 29.195 0.271 RESID 64 (E): H 8.873 8.873 8.744 0.129 RESID 65 (E): N 114.467 114.467 118.930 -4.463 RESID 65 (E): CA 59.051 59.051 59.271 -0.220 RESID 65 (E): CB 31.338 31.338 29.674 1.664 RESID 65 (E): H 7.299 7.299 7.662 -0.363 RESID 66 (V): N 118.486 118.486 119.801 -1.315 RESID 66 (V): C 176.723 176.723 178.104 -1.381 RESID 66 (V): CA 66.018 66.018 66.238 -0.220 RESID 66 (V): CB 31.535 31.535 31.718 -0.183 RESID 66 (V): H 7.361 7.361 7.737 -0.376 RESID 67 (L): N 119.314 119.314 121.884 -2.570 RESID 67 (L): C 180.087 180.087 178.556 1.531 RESID 67 (L): CA 58.000 58.000 58.404 -0.404 RESID 67 (L): CB 41.941 41.941 42.104 -0.163 RESID 67 (L): H 8.154 8.154 8.388 -0.234 RESID 68 (V): N 117.110 117.110 118.273 -1.163 RESID 68 (V): C 179.736 179.736 177.330 2.406 RESID 68 (V): CA 66.193 66.193 65.659 0.534 RESID 68 (V): CB 32.196 32.196 31.732 0.464 RESID 68 (V): H 7.110 7.110 8.401 -1.291 RESID 69 (A): N 119.661 119.661 121.442 -1.781 RESID 69 (A): C 181.653 181.653 179.029 2.624 RESID 69 (A): CA 55.080 55.080 54.864 0.216 RESID 69 (A): CB 20.080 20.080 17.158 2.922 RESID 69 (A): H 6.970 6.970 7.779 -0.809 RESID 70 (A): N 120.071 120.071 121.145 -1.074 RESID 70 (A): C 178.758 178.758 178.996 -0.238 RESID 70 (A): CA 55.103 55.103 55.273 -0.170 RESID 70 (A): CB 18.097 18.097 18.618 -0.521 RESID 70 (A): H 8.881 8.881 7.927 0.954 RESID 71 (K): N 112.889 112.889 115.478 -2.589 RESID 71 (K): C 177.551 177.551 178.287 -0.736 RESID 71 (K): CA 58.190 58.190 58.148 0.042 RESID 71 (K): CB 32.837 32.837 32.199 0.638 RESID 71 (K): H 7.124 7.124 7.633 -0.509 RESID 72 (K): N 114.633 114.633 119.237 -4.604 RESID 72 (K): C 176.789 176.789 177.043 -0.254 RESID 72 (K): CA 55.865 55.865 57.619 -1.754 RESID 72 (K): CB 33.407 33.407 33.501 -0.094 RESID 72 (K): H 7.150 7.150 7.556 -0.406 RESID 73 (I): N 120.045 120.045 122.365 -2.320 RESID 73 (I): C 176.494 176.494 175.225 1.269 RESID 73 (I): CA 63.029 63.029 61.659 1.370 RESID 73 (I): CB 37.347 37.347 36.872 0.475 RESID 73 (I): H 7.164 7.164 7.992 -0.828 RESID 74 (V): N 126.199 126.199 122.251 3.948 RESID 74 (V): C 174.021 174.021 174.421 -0.400 RESID 74 (V): CA 59.647 59.647 59.621 0.026 RESID 74 (V): CB 33.973 33.973 33.991 -0.018 RESID 74 (V): H 8.174 8.174 7.588 0.586 RESID 75 (Q): N 123.009 123.009 122.487 0.522 RESID 75 (Q): CA 55.478 55.478 54.978 0.500 RESID 75 (Q): CB 27.131 27.131 28.916 -1.785 RESID 75 (Q): H 7.569 7.569 7.014 0.555 RESID 76 (R): N 129.740 129.740 123.254 6.486 RESID 76 (R): C 178.628 178.628 176.019 2.609 RESID 76 (R): CA 57.917 57.917 56.172 1.745 RESID 76 (R): CB 29.779 29.779 31.092 -1.313 RESID 76 (R): H 9.670 9.670 8.622 1.048 RESID 77 (G): N 106.443 106.443 106.020 0.423 RESID 77 (G): C 174.221 174.221 172.533 1.688 RESID 77 (G): CA 44.916 44.916 45.158 -0.242 RESID 77 (G): H 7.360 7.360 7.463 -0.103 RESID 78 (G): N 103.622 103.622 107.986 -4.364 RESID 78 (G): C 172.710 172.710 173.203 -0.493 RESID 78 (G): CA 46.986 46.986 45.289 1.697 RESID 78 (G): H 7.851 7.851 8.265 -0.414 RESID 79 (R): N 124.452 124.452 119.735 4.717 RESID 79 (R): C 174.484 174.484 174.890 -0.406 RESID 79 (R): CA 57.437 57.437 55.466 1.971 RESID 79 (R): CB 30.338 30.338 31.544 -1.206 RESID 79 (R): H 9.952 9.952 9.138 0.814 RESID 80 (Q): N 113.887 113.887 118.503 -4.616 RESID 80 (Q): C 173.824 173.824 174.144 -0.320 RESID 80 (Q): CA 55.041 55.041 55.093 -0.052 RESID 80 (Q): CB 35.655 35.655 32.708 2.947 RESID 80 (Q): H 7.411 7.411 7.817 -0.406 RESID 81 (T): N 117.791 117.791 123.798 -6.007 RESID 81 (T): C 175.393 175.393 173.183 2.210 RESID 81 (T): CA 62.222 62.222 62.102 0.120 RESID 81 (T): CB 71.140 71.140 69.429 1.711 RESID 81 (T): H 11.198 11.198 9.417 1.781 RESID 82 (M): N 128.338 128.338 128.232 0.106 RESID 82 (M): C 175.011 175.011 175.765 -0.754 RESID 82 (M): CA 52.078 52.078 52.385 -0.306 RESID 82 (M): CB 29.146 29.146 32.874 -3.728 RESID 82 (M): H 8.679 8.679 9.240 -0.561 RESID 83 (T): N 120.032 120.032 120.828 -0.796 RESID 83 (T): C 175.014 175.014 175.532 -0.518 RESID 83 (T): CA 65.627 65.627 66.824 -1.197 RESID 83 (T): CB 69.254 69.254 68.791 0.463 RESID 83 (T): H 6.986 6.986 8.662 -1.676 RESID 84 (A): N 126.207 126.207 123.652 2.555 RESID 84 (A): C 179.500 179.500 178.997 0.503 RESID 84 (A): CA 56.069 56.069 54.963 1.106 RESID 84 (A): CB 16.730 16.730 18.131 -1.401 RESID 84 (A): H 10.069 10.069 8.198 1.871 RESID 85 (L): N 119.501 119.501 119.910 -0.409 RESID 85 (L): C 181.098 181.098 179.003 2.095 RESID 85 (L): CA 57.906 57.906 57.465 0.441 RESID 85 (L): CB 41.768 41.768 41.620 0.148 RESID 85 (L): H 8.166 8.166 7.440 0.726 RESID 86 (G): N 110.546 110.546 107.885 2.661 RESID 86 (G): C 174.135 174.135 176.015 -1.880 RESID 86 (G): CA 47.323 47.323 47.218 0.105 RESID 86 (G): H 8.720 8.720 8.092 0.628 RESID 87 (I): N 120.213 120.213 122.200 -1.987 RESID 87 (I): C 177.503 177.503 177.393 0.110 RESID 87 (I): CA 66.253 66.253 65.361 0.892 RESID 87 (I): CB 38.911 38.911 37.758 1.153 RESID 87 (I): H 8.141 8.141 8.182 -0.041 RESID 88 (D): N 118.326 118.326 120.187 -1.861 RESID 88 (D): C 178.751 178.751 178.664 0.087 RESID 88 (D): CA 57.569 57.569 57.577 -0.008 RESID 88 (D): CB 43.248 43.248 40.961 2.287 RESID 88 (D): H 8.512 8.512 8.433 0.079 RESID 89 (T): N 112.028 112.028 116.146 -4.118 RESID 89 (T): C 176.400 176.400 176.263 0.137 RESID 89 (T): CA 68.345 68.345 65.540 2.805 RESID 89 (T): CB 67.082 67.082 69.037 -1.955 RESID 89 (T): H 8.470 8.470 8.225 0.245 RESID 90 (A): N 124.209 124.209 124.817 -0.608 RESID 90 (A): C 178.756 178.756 178.860 -0.104 RESID 90 (A): CA 56.016 56.016 55.327 0.689 RESID 90 (A): CB 19.009 19.009 18.313 0.696 RESID 90 (A): H 8.159 8.159 8.438 -0.279 RESID 91 (R): N 116.481 116.481 115.642 0.839 RESID 91 (R): C 177.990 177.990 177.201 0.789 RESID 91 (R): CA 60.729 60.729 58.816 1.913 RESID 91 (R): CB 29.918 29.918 30.323 -0.405 RESID 91 (R): H 8.479 8.479 8.037 0.442 RESID 92 (K): N 113.675 113.675 116.189 -2.514 RESID 92 (K): C 178.208 178.208 176.833 1.375 RESID 92 (K): CA 58.980 58.980 57.471 1.509 RESID 92 (K): CB 34.233 34.233 32.815 1.418 RESID 92 (K): H 8.073 8.073 7.376 0.697 RESID 93 (E): N 112.950 112.950 118.632 -5.682 RESID 93 (E): C 178.160 178.160 177.858 0.302 RESID 93 (E): CA 57.300 57.300 58.079 -0.779 RESID 93 (E): CB 33.059 33.059 31.317 1.742 RESID 93 (E): H 8.678 8.678 8.149 0.529 RESID 94 (A): N 119.150 119.150 124.028 -4.878 RESID 94 (A): C 177.262 177.262 179.594 -2.332 RESID 94 (A): CA 55.111 55.111 54.702 0.409 RESID 94 (A): CB 20.213 20.213 18.954 1.259 RESID 94 (A): H 8.529 8.529 7.764 0.765 RESID 95 (F): N 111.282 111.282 118.492 -7.210 RESID 95 (F): C 175.308 175.308 175.050 0.258 RESID 95 (F): CA 56.984 56.984 55.934 1.050 RESID 95 (F): CB 37.965 37.965 36.621 1.344 RESID 95 (F): H 6.981 6.981 8.206 -1.225 RESID 96 (T): N 106.274 106.274 110.545 -4.271 RESID 96 (T): CA 59.540 59.540 59.702 -0.162 RESID 96 (T): CB 71.910 71.910 72.092 -0.182 RESID 96 (T): H 6.842 6.842 7.737 -0.895 RESID 98 (A): C 179.284 179.284 179.134 0.150 RESID 98 (A): CA 55.021 55.021 53.779 1.242 RESID 98 (A): CB 18.656 18.656 18.499 0.157 RESID 99 (R): N 114.439 114.439 117.478 -3.039 RESID 99 (R): C 174.052 174.052 176.418 -2.366 RESID 99 (R): CA 56.715 56.715 55.493 1.222 RESID 99 (R): CB 30.274 30.274 31.055 -0.781 RESID 99 (R): H 7.061 7.061 7.648 -0.587 RESID 100 (G): N 101.608 101.608 104.409 -2.801 RESID 100 (G): C 174.164 174.164 173.366 0.798 RESID 100 (G): CA 45.710 45.710 44.552 1.158 RESID 100 (G): H 7.496 7.496 7.767 -0.271 RESID 101 (A): N 123.007 123.007 124.347 -1.340 RESID 101 (A): C 177.955 177.955 176.871 1.084 RESID 101 (A): CA 53.120 53.120 52.394 0.726 RESID 101 (A): CB 18.525 18.525 19.822 -1.297 RESID 101 (A): H 7.691 7.691 8.023 -0.332 RESID 102 (R): N 124.837 124.837 122.626 2.211 RESID 102 (R): C 176.459 176.459 175.971 0.488 RESID 102 (R): CA 55.186 55.186 53.865 1.321 RESID 102 (R): CB 32.273 32.273 31.701 0.572 RESID 102 (R): H 9.456 9.456 9.477 -0.021 RESID 103 (R): N 123.729 123.729 122.580 1.149 RESID 103 (R): CA 57.793 57.793 56.353 1.440 RESID 103 (R): CB 30.039 30.039 30.058 -0.019 RESID 103 (R): H 8.520 8.520 8.547 -0.027 RESID 104 (G): N 108.061 108.061 112.526 -4.465 RESID 104 (G): CA 45.909 45.909 44.857 1.052 RESID 104 (G): H 8.345 8.345 8.747 -0.402 RESID 105 (V): N 118.807 118.807 117.825 0.982 RESID 105 (V): C 176.102 176.102 174.805 1.297 RESID 105 (V): CA 61.805 61.805 59.578 2.227 RESID 105 (V): CB 31.820 31.820 34.543 -2.723 RESID 105 (V): H 7.298 7.298 7.663 -0.365 RESID 106 (K): N 127.841 127.841 125.094 2.747 RESID 106 (K): C 174.143 174.143 175.730 -1.587 RESID 106 (K): CA 57.647 57.647 56.754 0.893 RESID 106 (K): CB 33.387 33.387 31.883 1.504 RESID 106 (K): H 8.288 8.288 8.640 -0.352 RESID 107 (K): N 122.939 122.939 125.190 -2.251 RESID 107 (K): C 176.540 176.540 175.739 0.801 RESID 107 (K): CA 55.587 55.587 55.096 0.491 RESID 107 (K): CB 35.607 35.607 33.040 2.567 RESID 107 (K): H 8.401 8.401 8.260 0.141 RESID 108 (V): N 122.376 122.376 125.423 -3.047 RESID 108 (V): C 174.507 174.507 174.792 -0.285 RESID 108 (V): CA 60.011 60.011 60.569 -0.558 RESID 108 (V): CB 36.923 36.923 35.025 1.898 RESID 108 (V): H 8.940 8.940 9.141 -0.201 RESID 109 (M): N 124.377 124.377 126.136 -1.759 RESID 109 (M): C 175.232 175.232 174.914 0.318 RESID 109 (M): CA 54.123 54.123 54.617 -0.494 RESID 109 (M): CB 39.360 39.360 34.837 4.523 RESID 109 (M): H 9.599 9.599 9.288 0.311 RESID 110 (V): N 123.296 123.296 125.535 -2.239 RESID 110 (V): CA 61.198 61.198 61.725 -0.527 RESID 110 (V): CB 34.175 34.175 33.265 0.910 RESID 110 (V): H 8.484 8.484 9.204 -0.720 RESID 111 (I): N 128.689 128.689 127.809 0.880 RESID 111 (I): C 173.965 173.965 174.607 -0.642 RESID 111 (I): CA 61.337 61.337 59.792 1.545 RESID 111 (I): CB 41.289 41.289 40.976 0.313 RESID 111 (I): H 9.330 9.330 8.775 0.555 RESID 112 (V): N 127.498 127.498 127.121 0.377 RESID 112 (V): C 174.932 174.932 174.601 0.331 RESID 112 (V): CA 60.642 60.642 59.775 0.867 RESID 112 (V): CB 33.190 33.190 34.248 -1.058 RESID 112 (V): H 8.376 8.376 8.712 -0.336 RESID 113 (T): N 116.756 116.756 122.200 -5.444 RESID 113 (T): C 170.881 170.881 173.527 -2.646 RESID 113 (T): CA 60.693 60.693 60.892 -0.199 RESID 113 (T): CB 67.772 67.772 71.770 -3.998 RESID 113 (T): H 8.521 8.521 8.836 -0.315 RESID 114 (D): N 122.719 122.719 122.360 0.359 RESID 114 (D): C 177.015 177.015 176.506 0.509 RESID 114 (D): CA 54.041 54.041 54.326 -0.285 RESID 114 (D): CB 42.671 42.671 41.719 0.952 RESID 114 (D): H 7.341 7.341 8.687 -1.346 RESID 115 (G): N 103.370 103.370 107.499 -4.129 RESID 115 (G): C 171.751 171.751 172.468 -0.717 RESID 115 (G): CA 46.670 46.670 44.928 1.742 RESID 115 (G): H 7.312 7.312 7.992 -0.680 RESID 116 (E): N 120.631 120.631 120.593 0.038 RESID 116 (E): C 175.037 175.037 174.111 0.926 RESID 116 (E): CA 54.252 54.252 54.824 -0.572 RESID 116 (E): CB 27.313 27.313 32.402 -5.089 RESID 116 (E): H 7.332 7.332 8.103 -0.771 RESID 117 (S): N 116.730 116.730 118.419 -1.689 RESID 117 (S): C 176.356 176.356 173.662 2.694 RESID 117 (S): CA 57.832 57.832 57.991 -0.159 RESID 117 (S): CB 66.407 66.407 64.114 2.293 RESID 117 (S): H 7.964 7.964 8.587 -0.623 RESID 118 (H): N 115.543 115.543 122.459 -6.916 RESID 118 (H): C 176.602 176.602 174.779 1.823 RESID 118 (H): CA 59.291 59.291 57.949 1.342 RESID 118 (H): CB 32.819 32.819 30.517 2.302 RESID 118 (H): H 9.274 9.274 8.400 0.874 RESID 119 (D): N 120.197 120.197 117.534 2.663 RESID 119 (D): CA 52.565 52.565 52.733 -0.168 RESID 119 (D): CB 40.309 40.309 41.538 -1.229 RESID 119 (D): H 8.160 8.160 8.058 0.102 RESID 120 (N): CA 56.154 56.154 54.157 1.998 RESID 120 (N): CB 38.139 38.139 38.349 -0.210 RESID 121 (H): CA 58.471 58.471 60.037 -1.566 RESID 121 (H): CB 29.510 29.510 29.628 -0.118 RESID 122 (R): N 117.636 117.636 119.927 -2.291 RESID 122 (R): CA 55.611 55.611 58.871 -3.260 RESID 122 (R): CB 31.786 31.786 30.232 1.554 RESID 122 (R): H 7.299 7.299 7.864 -0.565 RESID 123 (L): N 119.507 119.507 121.166 -1.659 RESID 123 (L): CA 58.471 58.471 58.239 0.232 RESID 123 (L): CB 42.176 42.176 41.355 0.821 RESID 123 (L): H 7.065 7.065 7.852 -0.787 RESID 124 (K): N 116.723 116.723 118.243 -1.520 RESID 124 (K): CA 60.473 60.473 59.035 1.438 RESID 124 (K): CB 31.875 31.875 31.769 0.106 RESID 124 (K): H 8.426 8.426 7.825 0.601 RESID 125 (K): N 119.329 119.329 120.363 -1.034 RESID 125 (K): CA 58.352 58.352 58.409 -0.057 RESID 125 (K): CB 31.484 31.484 32.207 -0.723 RESID 125 (K): H 7.746 7.746 7.458 0.288 RESID 126 (V): N 117.688 117.688 120.028 -2.340 RESID 126 (V): C 178.187 178.187 178.448 -0.261 RESID 126 (V): CA 66.142 66.142 66.859 -0.717 RESID 126 (V): CB 31.976 31.976 31.744 0.232 RESID 126 (V): H 7.450 7.450 8.561 -1.111 RESID 127 (I): N 120.125 120.125 120.678 -0.553 RESID 127 (I): C 178.008 178.008 176.994 1.014 RESID 127 (I): CA 63.283 63.283 63.167 0.116 RESID 127 (I): CB 35.369 35.369 37.833 -2.464 RESID 127 (I): H 8.653 8.653 8.482 0.171 RESID 128 (Q): N 121.110 121.110 120.194 0.916 RESID 128 (Q): C 178.258 178.258 178.048 0.210 RESID 128 (Q): CA 58.797 58.797 59.426 -0.629 RESID 128 (Q): CB 27.505 27.505 28.330 -0.825 RESID 128 (Q): H 8.009 8.009 7.790 0.219 RESID 129 (D): N 119.024 119.024 120.949 -1.925 RESID 129 (D): C 179.705 179.705 178.661 1.044 RESID 129 (D): CA 58.062 58.062 57.543 0.519 RESID 129 (D): CB 39.777 39.777 40.467 -0.690 RESID 129 (D): H 8.428 8.428 8.138 0.290 RESID 130 (C): N 115.536 115.536 117.950 -2.414 RESID 130 (C): C 176.824 176.824 176.277 0.547 RESID 130 (C): CA 64.211 64.211 63.654 0.557 RESID 130 (C): CB 27.770 27.770 27.658 0.112 RESID 130 (C): H 7.608 7.608 8.245 -0.637 RESID 131 (E): N 123.098 123.098 121.349 1.749 RESID 131 (E): C 180.904 180.904 177.977 2.927 RESID 131 (E): CA 59.010 59.010 59.492 -0.482 RESID 131 (E): CB 29.418 29.418 29.495 -0.077 RESID 131 (E): H 8.538 8.538 8.250 0.288 RESID 132 (D): N 121.058 121.058 119.032 2.026 RESID 132 (D): C 177.666 177.666 178.283 -0.617 RESID 132 (D): CA 57.002 57.002 56.545 0.457 RESID 132 (D): CB 40.439 40.439 41.157 -0.718 RESID 132 (D): H 8.844 8.844 7.833 1.011 RESID 133 (E): N 116.312 116.312 116.115 0.197 RESID 133 (E): C 174.841 174.841 175.766 -0.925 RESID 133 (E): CA 56.298 56.298 56.572 -0.274 RESID 133 (E): CB 30.266 30.266 30.159 0.107 RESID 133 (E): H 6.997 6.997 7.753 -0.756 RESID 134 (N): N 113.879 113.879 116.036 -2.157 RESID 134 (N): C 174.994 174.994 174.340 0.654 RESID 134 (N): CA 54.449 54.449 54.283 0.166 RESID 134 (N): CB 37.147 37.147 36.786 0.361 RESID 134 (N): H 8.069 8.069 7.812 0.257 RESID 135 (I): N 118.502 118.502 119.453 -0.951 RESID 135 (I): C 175.226 175.226 175.612 -0.386 RESID 135 (I): CA 61.286 61.286 61.669 -0.383 RESID 135 (I): CB 39.056 39.056 39.264 -0.208 RESID 135 (I): H 7.583 7.583 8.263 -0.680 RESID 136 (Q): N 131.359 131.359 125.192 6.167 RESID 136 (Q): C 174.743 174.743 174.434 0.309 RESID 136 (Q): CA 56.088 56.088 55.157 0.931 RESID 136 (Q): CB 29.385 29.385 29.307 0.078 RESID 136 (Q): H 7.950 7.950 8.208 -0.258 RESID 137 (R): N 124.191 124.191 123.738 0.453 RESID 137 (R): C 175.598 175.598 175.164 0.434 RESID 137 (R): CA 54.853 54.853 54.986 -0.133 RESID 137 (R): CB 31.120 31.120 32.974 -1.854 RESID 137 (R): H 9.182 9.182 8.557 0.625 RESID 138 (F): N 121.323 121.323 122.982 -1.659 RESID 138 (F): C 175.241 175.241 174.902 0.339 RESID 138 (F): CA 56.641 56.641 56.260 0.381 RESID 138 (F): CB 42.394 42.394 42.752 -0.358 RESID 138 (F): H 9.214 9.214 9.093 0.121 RESID 139 (S): N 118.044 118.044 117.445 0.599 RESID 139 (S): C 171.137 171.137 173.414 -2.277 RESID 139 (S): CA 55.777 55.777 56.416 -0.638 RESID 139 (S): CB 66.783 66.783 64.845 1.938 RESID 139 (S): H 9.601 9.601 8.958 0.643 RESID 140 (I): N 123.236 123.236 126.642 -3.406 RESID 140 (I): C 174.822 174.822 174.122 0.700 RESID 140 (I): CA 56.556 56.556 57.793 -1.237 RESID 140 (I): CB 37.629 37.629 39.248 -1.619 RESID 140 (I): H 9.066 9.066 8.700 0.366 RESID 141 (A): N 125.375 125.375 129.327 -3.952 RESID 141 (A): C 177.131 177.131 175.438 1.693 RESID 141 (A): CA 51.117 51.117 49.625 1.492 RESID 141 (A): CB 21.403 21.403 22.314 -0.911 RESID 141 (A): H 8.790 8.790 8.762 0.028 RESID 142 (I): N 123.744 123.744 125.143 -1.399 RESID 142 (I): C 174.758 174.758 174.051 0.707 RESID 142 (I): CA 58.193 58.193 59.869 -1.676 RESID 142 (I): CB 39.082 39.082 39.839 -0.757 RESID 142 (I): H 7.973 7.973 7.888 0.085 RESID 143 (L): N 123.041 123.041 125.590 -2.549 RESID 143 (L): CA 54.972 54.972 53.565 1.407 RESID 143 (L): CB 43.790 43.790 45.249 -1.459 RESID 143 (L): H 8.019 8.019 7.970 0.049 RESID 144 (G): N 108.993 108.993 106.031 2.962 RESID 144 (G): CA 46.239 46.239 44.383 1.856 RESID 144 (G): H 8.581 8.581 8.131 0.450 RESID 145 (S): N 114.953 114.953 115.949 -0.996 RESID 145 (S): CA 58.614 58.614 59.642 -1.028 RESID 145 (S): CB 63.966 63.966 63.158 0.808 RESID 145 (S): H 8.589 8.589 8.594 -0.005 RESID 146 (Y): N 117.249 117.249 122.195 -4.946 RESID 146 (Y): CA 56.684 56.684 56.586 0.098 RESID 146 (Y): CB 39.174 39.174 36.464 2.710 RESID 146 (Y): H 7.476 7.476 8.040 -0.564 RESID 147 (N): CA 53.886 53.886 52.530 1.356 RESID 147 (N): CB 38.657 38.657 39.363 -0.706 RESID 148 (R): N 123.288 123.288 126.268 -2.980 RESID 148 (R): CA 55.535 55.535 55.349 0.186 RESID 148 (R): CB 30.764 30.764 30.772 -0.008 RESID 148 (R): H 8.404 8.404 8.787 -0.383 RESID 149 (G): N 107.339 107.339 110.353 -3.014 RESID 149 (G): CA 45.929 45.929 45.282 0.647 RESID 149 (G): H 8.224 8.224 8.337 -0.113 RESID 150 (N): N 119.090 119.090 124.558 -5.468 RESID 150 (N): C 175.341 175.341 176.260 -0.919 RESID 150 (N): CA 53.387 53.387 52.459 0.928 RESID 150 (N): CB 38.706 38.706 37.293 1.413 RESID 150 (N): H 8.309 8.309 8.936 -0.627 RESID 151 (L): N 121.177 121.177 119.705 1.472 RESID 151 (L): C 177.527 177.527 176.823 0.704 RESID 151 (L): CA 55.737 55.737 55.041 0.696 RESID 151 (L): CB 42.673 42.673 42.285 0.388 RESID 151 (L): H 7.929 7.929 7.926 0.003 RESID 152 (S): N 115.325 115.325 113.417 1.908 RESID 152 (S): C 175.354 175.354 175.655 -0.301 RESID 152 (S): CA 57.739 57.739 58.928 -1.189 RESID 152 (S): CB 63.247 63.247 61.596 1.651 RESID 152 (S): H 8.185 8.185 8.020 0.165 RESID 153 (T): N 115.287 115.287 115.105 0.182 RESID 153 (T): C 175.758 175.758 176.169 -0.411 RESID 153 (T): CA 63.577 63.577 66.113 -2.536 RESID 153 (T): CB 69.280 69.280 68.797 0.483 RESID 153 (T): H 8.134 8.134 8.668 -0.534 RESID 154 (E): N 121.501 121.501 121.107 0.394 RESID 154 (E): C 178.589 178.589 178.468 0.121 RESID 154 (E): CA 59.978 59.978 58.953 1.025 RESID 154 (E): CB 29.348 29.348 28.323 1.025 RESID 154 (E): H 8.342 8.342 8.611 -0.269 RESID 155 (K): N 117.473 117.473 118.496 -1.023 RESID 155 (K): C 179.039 179.039 178.539 0.500 RESID 155 (K): CA 58.776 58.776 57.511 1.265 RESID 155 (K): CB 31.843 31.843 32.091 -0.248 RESID 155 (K): H 7.752 7.752 7.662 0.090 RESID 156 (F): N 120.254 120.254 118.713 1.541 RESID 156 (F): C 178.765 178.765 177.537 1.228 RESID 156 (F): CA 57.339 57.339 60.650 -3.311 RESID 156 (F): CB 37.037 37.037 40.084 -3.047 RESID 156 (F): H 7.072 7.072 7.522 -0.450 RESID 157 (V): N 118.268 118.268 119.364 -1.096 RESID 157 (V): C 177.861 177.861 177.506 0.355 RESID 157 (V): CA 67.455 67.455 66.395 1.060 RESID 157 (V): CB 31.863 31.863 31.723 0.140 RESID 157 (V): H 8.007 8.007 8.688 -0.681 RESID 158 (E): N 117.100 117.100 119.592 -2.492 RESID 158 (E): C 179.377 179.377 178.417 0.960 RESID 158 (E): CA 59.491 59.491 59.672 -0.181 RESID 158 (E): CB 29.346 29.346 28.583 0.763 RESID 158 (E): H 7.875 7.875 8.185 -0.310 RESID 159 (E): N 119.959 119.959 118.399 1.560 RESID 159 (E): C 179.622 179.622 178.056 1.566 RESID 159 (E): CA 60.351 60.351 58.667 1.684 RESID 159 (E): CB 29.359 29.359 29.339 0.020 RESID 159 (E): H 7.746 7.746 7.743 0.003 RESID 160 (I): N 119.530 119.530 118.208 1.322 RESID 160 (I): C 180.262 180.262 177.867 2.395 RESID 160 (I): CA 66.305 66.305 62.869 3.436 RESID 160 (I): CB 39.319 39.319 38.630 0.689 RESID 160 (I): H 8.094 8.094 7.514 0.580 RESID 161 (K): N 121.437 121.437 121.846 -0.409 RESID 161 (K): C 178.518 178.518 178.683 -0.165 RESID 161 (K): CA 60.656 60.656 59.473 1.183 RESID 161 (K): CB 32.601 32.601 31.536 1.065 RESID 161 (K): H 8.500 8.500 8.381 0.119 RESID 162 (S): N 113.380 113.380 115.887 -2.507 RESID 162 (S): C 174.773 174.773 175.370 -0.597 RESID 162 (S): CA 61.208 61.208 60.454 0.754 RESID 162 (S): CB 62.725 62.725 62.923 -0.199 RESID 162 (S): H 7.653 7.653 7.754 -0.101 RESID 163 (I): N 121.115 121.115 120.433 0.682 RESID 163 (I): C 175.371 175.371 175.919 -0.548 RESID 163 (I): CA 62.854 62.854 63.564 -0.710 RESID 163 (I): CB 39.637 39.637 38.117 1.520 RESID 163 (I): H 7.068 7.068 7.212 -0.144 RESID 164 (A): N 120.332 120.332 121.538 -1.206 RESID 164 (A): C 178.713 178.713 177.326 1.387 RESID 164 (A): CA 52.553 52.553 51.163 1.390 RESID 164 (A): CB 19.820 19.820 18.940 0.880 RESID 164 (A): H 6.801 6.801 7.446 -0.645 RESID 165 (S): N 120.959 120.959 119.772 1.187 RESID 165 (S): C 171.079 171.079 175.065 -3.986 RESID 165 (S): CA 61.464 61.464 60.165 1.299 RESID 165 (S): CB 61.858 61.858 63.640 -1.782 RESID 165 (S): H 8.656 8.656 8.548 0.108 RESID 166 (E): N 116.428 116.428 121.368 -4.940 RESID 166 (E): CA 54.147 54.147 54.048 0.098 RESID 166 (E): CB 30.057 30.057 29.128 0.929 RESID 166 (E): H 7.949 7.949 7.897 0.052 RESID 167 (P): CA 61.784 61.784 63.708 -1.924 RESID 167 (P): CB 34.469 34.469 31.948 2.521 RESID 168 (T): C 176.433 176.433 176.224 0.209 RESID 168 (T): CA 67.606 67.606 65.386 2.220 RESID 168 (T): CB 69.086 69.086 68.959 0.127 RESID 169 (E): N 118.116 118.116 119.899 -1.783 RESID 169 (E): C 177.434 177.434 177.285 0.149 RESID 169 (E): CA 58.949 58.949 58.693 0.256 RESID 169 (E): CB 28.571 28.571 29.205 -0.634 RESID 169 (E): H 9.598 9.598 8.725 0.873 RESID 170 (K): N 114.965 114.965 113.309 1.656 RESID 170 (K): C 173.967 173.967 176.317 -2.350 RESID 170 (K): CA 56.221 56.221 56.074 0.147 RESID 170 (K): CB 33.814 33.814 33.173 0.641 RESID 170 (K): H 7.300 7.300 7.592 -0.292 RESID 171 (H): N 112.017 112.017 116.212 -4.195 RESID 171 (H): C 171.860 171.860 173.073 -1.213 RESID 171 (H): CA 57.840 57.840 57.644 0.196 RESID 171 (H): CB 33.695 33.695 34.397 -0.702 RESID 171 (H): H 7.198 7.198 8.248 -1.050 RESID 172 (F): N 121.188 121.188 121.246 -0.058 RESID 172 (F): C 172.383 172.383 173.147 -0.764 RESID 172 (F): CA 55.210 55.210 56.227 -1.017 RESID 172 (F): CB 41.412 41.412 42.233 -0.822 RESID 172 (F): H 7.342 7.342 8.455 -1.113 RESID 173 (F): N 120.855 120.855 120.048 0.807 RESID 173 (F): C 173.751 173.751 172.418 1.333 RESID 173 (F): CA 55.895 55.895 56.033 -0.138 RESID 173 (F): CB 45.217 45.217 40.063 5.154 RESID 173 (F): H 8.012 8.012 7.726 0.286 RESID 174 (N): N 118.624 118.624 118.013 0.611 RESID 174 (N): C 176.826 176.826 177.142 -0.316 RESID 174 (N): CA 53.298 53.298 51.743 1.555 RESID 174 (N): CB 40.549 40.549 39.523 1.026 RESID 174 (N): H 8.760 8.760 8.441 0.319 RESID 175 (V): N 122.779 122.779 121.873 0.906 RESID 175 (V): C 174.743 174.743 176.381 -1.638 RESID 175 (V): CA 64.542 64.542 65.617 -1.075 RESID 175 (V): CB 32.081 32.081 31.309 0.772 RESID 175 (V): H 8.349 8.349 8.413 -0.064 RESID 176 (S): N 111.983 111.983 110.586 1.397 RESID 176 (S): C 174.583 174.583 173.679 0.904 RESID 176 (S): CA 57.972 57.972 59.140 -1.168 RESID 176 (S): CB 63.722 63.722 63.242 0.480 RESID 176 (S): H 7.933 7.933 8.097 -0.164 RESID 177 (D): N 122.321 122.321 122.068 0.253 RESID 177 (D): C 178.008 178.008 175.740 2.268 RESID 177 (D): CA 54.315 54.315 52.944 1.371 RESID 177 (D): CB 41.687 41.687 41.650 0.037 RESID 177 (D): H 7.696 7.696 7.559 0.137 RESID 178 (E): N 128.610 128.610 125.246 3.364 RESID 178 (E): C 177.787 177.787 177.616 0.171 RESID 178 (E): CA 59.124 59.124 58.193 0.931 RESID 178 (E): CB 29.724 29.724 29.595 0.129 RESID 178 (E): H 9.211 9.211 8.703 0.508 RESID 179 (L): N 117.532 117.532 121.378 -3.846 RESID 179 (L): C 178.646 178.646 177.839 0.807 RESID 179 (L): CA 55.075 55.075 56.760 -1.685 RESID 179 (L): CB 41.784 41.784 41.795 -0.011 RESID 179 (L): H 8.683 8.683 7.753 0.930 RESID 180 (A): N 123.387 123.387 121.146 2.241 RESID 180 (A): C 178.175 178.175 178.778 -0.603 RESID 180 (A): CA 55.957 55.957 54.326 1.631 RESID 180 (A): CB 19.321 19.321 17.572 1.749 RESID 180 (A): H 7.627 7.627 8.078 -0.451 RESID 181 (L): N 114.375 114.375 117.847 -3.472 RESID 181 (L): C 178.681 178.681 178.588 0.093 RESID 181 (L): CA 58.132 58.132 57.227 0.905 RESID 181 (L): CB 41.138 41.138 41.465 -0.327 RESID 181 (L): H 7.638 7.638 7.112 0.526 RESID 182 (V): N 113.683 113.683 118.847 -5.164 RESID 182 (V): C 178.401 178.401 177.758 0.643 RESID 182 (V): CA 65.175 65.175 66.357 -1.182 RESID 182 (V): CB 31.975 31.975 31.325 0.651 RESID 182 (V): H 7.448 7.448 7.398 0.050 RESID 183 (T): N 116.081 116.081 117.489 -1.408 RESID 183 (T): C 176.701 176.701 176.697 0.004 RESID 183 (T): CA 66.999 66.999 66.698 0.301 RESID 183 (T): CB 67.885 67.885 68.512 -0.627 RESID 183 (T): H 7.527 7.527 7.636 -0.109 RESID 184 (I): N 124.157 124.157 122.484 1.673 RESID 184 (I): C 177.072 177.072 177.308 -0.236 RESID 184 (I): CA 66.514 66.514 63.795 2.719 RESID 184 (I): CB 38.229 38.229 37.333 0.896 RESID 184 (I): H 8.406 8.406 7.795 0.611 RESID 185 (V): N 115.165 115.165 120.836 -5.671 RESID 185 (V): C 178.544 178.544 177.886 0.658 RESID 185 (V): CA 67.002 67.002 66.830 0.172 RESID 185 (V): CB 31.006 31.006 31.270 -0.265 RESID 185 (V): H 7.429 7.429 7.903 -0.474 RESID 186 (K): N 119.326 119.326 118.460 0.866 RESID 186 (K): C 179.109 179.109 178.591 0.518 RESID 186 (K): CA 59.496 59.496 59.019 0.477 RESID 186 (K): CB 32.866 32.866 31.947 0.919 RESID 186 (K): H 7.659 7.659 8.122 -0.463 RESID 187 (T): N 116.582 116.582 114.529 2.053 RESID 187 (T): C 177.056 177.056 176.832 0.224 RESID 187 (T): CA 66.358 66.358 65.352 1.006 RESID 187 (T): CB 69.105 69.105 69.258 -0.153 RESID 187 (T): H 8.377 8.377 7.519 0.858 RESID 188 (L): N 121.469 121.469 121.185 0.284 RESID 188 (L): C 178.177 178.177 177.853 0.324 RESID 188 (L): CA 57.524 57.524 56.381 1.143 RESID 188 (L): CB 42.316 42.316 41.778 0.538 RESID 188 (L): H 8.262 8.262 8.331 -0.069 RESID 189 (G): N 104.655 104.655 104.970 -0.315 RESID 189 (G): C 174.400 174.400 174.991 -0.591 RESID 189 (G): CA 45.967 45.967 44.751 1.216 RESID 189 (G): H 7.898 7.898 7.581 0.317 RESID 190 (E): N 119.430 119.430 120.361 -0.931 RESID 190 (E): C 176.344 176.344 176.862 -0.518 RESID 190 (E): CA 56.871 56.871 56.239 0.632 RESID 190 (E): CB 30.653 30.653 30.711 -0.058 RESID 190 (E): H 7.630 7.630 7.397 0.233 RESID 191 (R): N 121.191 121.191 119.273 1.918 RESID 191 (R): C 175.205 175.205 176.887 -1.682 RESID 191 (R): CA 56.061 56.061 57.440 -1.379 RESID 191 (R): CB 30.856 30.856 30.539 0.317 RESID 191 (R): H 8.126 8.126 8.503 -0.377 N HA C CA CB H RESID 3 (Q): -3.732 ----- -0.003 0.679 0.886 0.168 RESID 4 (L): 0.727 ----- 0.075 0.365 2.724 -1.091 RESID 5 (D): 3.554 ----- -1.831 0.181 -0.202 0.415 RESID 6 (I): -2.537 ----- ----- 0.152 -1.442 -0.362 RESID 7 (V): -1.761 ----- ----- 0.622 -0.669 0.186 RESID 8 (I): -0.762 ----- ----- 1.742 0.017 -0.496 RESID 9 (V): 1.496 ----- -1.150 0.580 -0.214 0.417 RESID 10 (L): -4.627 ----- -1.194 0.876 1.524 0.178 RESID 11 (D): 3.900 ----- -2.294 0.437 -0.170 -0.622 RESID 12 (G): 0.402 ----- 1.983 0.332 ----- 0.673 RESID 13 (S): -1.035 ----- -1.003 0.163 -0.326 0.817 RESID 14 (N): -1.119 ----- -0.926 0.527 -1.334 -0.027 RESID 15 (S): -4.499 ----- 0.605 1.183 -1.246 0.857 RESID 16 (I): 5.732 ----- 0.927 -1.148 -5.075 -0.136 RESID 17 (Y): 1.233 ----- ----- 1.374 5.101 -0.218 RESID 18 (P): ----- ----- -0.128 -0.744 0.732 ----- RESID 19 (W): 0.081 ----- 0.049 0.833 -0.231 0.131 RESID 20 (D): -7.513 ----- -0.225 -1.708 -0.153 -0.239 RESID 21 (S): -2.449 ----- -0.313 0.024 0.206 -0.232 RESID 22 (V): 1.581 ----- 0.175 0.748 0.026 -0.381 RESID 23 (T): -3.109 ----- 1.013 -0.024 -0.379 -0.623 RESID 24 (A): -1.118 ----- 0.074 0.497 0.153 -0.371 RESID 25 (F): -2.464 ----- ----- -0.261 -0.333 -1.195 RESID 26 (L): -3.656 ----- ----- 0.109 1.808 -0.572 RESID 27 (N): -4.598 ----- ----- 0.677 2.399 -0.653 RESID 28 (D): -2.782 ----- ----- -0.923 -0.328 -0.518 RESID 29 (L): -3.844 ----- ----- -0.089 0.334 0.313 RESID 30 (L): -3.809 ----- -0.519 0.638 1.141 -0.435 RESID 31 (E): -3.667 ----- -0.423 0.144 -0.232 -0.222 RESID 32 (R): -1.826 ----- -0.793 -1.355 -0.321 -0.348 RESID 33 (M): -2.891 ----- -0.237 1.003 3.561 -0.001 RESID 34 (D): -2.802 ----- -1.508 -2.489 -0.095 -0.014 RESID 35 (I): -2.818 ----- 1.069 -1.339 -0.273 -0.462 RESID 36 (G): -1.007 ----- ----- 0.833 ----- 0.295 RESID 37 (P): ----- ----- 1.787 0.669 -0.505 ----- RESID 38 (K): -1.594 ----- 1.811 -1.605 0.131 0.281 RESID 39 (Q): 3.686 ----- 1.002 0.807 -2.302 -0.252 RESID 40 (T): 9.611 ----- -0.980 0.408 2.832 -0.312 RESID 41 (Q): 0.676 ----- 0.129 -0.345 4.148 0.562 RESID 42 (V): -5.911 ----- -2.410 -0.279 2.043 -0.192 RESID 43 (G): -3.827 ----- -0.094 -0.164 ----- -0.026 RESID 44 (I): -8.988 ----- -1.175 0.017 1.521 -0.846 RESID 45 (V): 0.772 ----- -0.948 -0.501 -0.130 0.084 RESID 46 (Q): -0.896 ----- -0.429 0.549 -0.630 0.138 RESID 47 (Y): 0.949 ----- -1.254 0.230 2.798 0.518 RESID 48 (G): -3.198 ----- -0.660 2.232 ----- -0.309 RESID 49 (E): 6.825 ----- -1.034 -0.281 1.213 0.714 RESID 50 (N): -2.172 ----- 1.140 -1.472 -1.174 -0.015 RESID 51 (V): -1.568 ----- -0.331 1.084 1.506 0.184 RESID 52 (T): -0.611 ----- 0.020 0.454 1.883 0.669 RESID 53 (H): 2.742 ----- 0.561 3.428 1.035 0.635 RESID 54 (E): 4.676 ----- 1.356 -0.175 -1.694 0.161 RESID 55 (F): -14.372 ----- 0.151 -0.538 0.812 -0.744 RESID 56 (N): -5.436 ----- ----- -1.322 0.493 -0.188 RESID 57 (L): ----- ----- -1.908 0.820 1.688 ----- RESID 58 (N): -5.547 ----- 1.477 -2.081 0.363 -0.717 RESID 59 (K): 2.009 ----- 0.242 4.252 0.932 0.401 RESID 60 (Y): -3.370 ----- 1.557 -1.313 1.658 1.258 RESID 61 (S): -2.564 ----- -1.280 -0.473 -0.934 0.370 RESID 62 (S): -1.889 ----- -0.024 -0.971 2.546 -0.362 RESID 63 (T): 2.435 ----- -0.591 1.575 -1.591 0.681 RESID 64 (E): -2.250 ----- 0.340 -0.001 0.271 0.129 RESID 65 (E): -4.463 ----- ----- -0.220 1.664 -0.363 RESID 66 (V): -1.315 ----- -1.381 -0.220 -0.183 -0.376 RESID 67 (L): -2.570 ----- 1.531 -0.404 -0.163 -0.234 RESID 68 (V): -1.163 ----- 2.406 0.534 0.464 -1.291 RESID 69 (A): -1.781 ----- 2.624 0.216 2.922 -0.809 RESID 70 (A): -1.074 ----- -0.238 -0.170 -0.521 0.954 RESID 71 (K): -2.589 ----- -0.736 0.042 0.638 -0.509 RESID 72 (K): -4.604 ----- -0.254 -1.754 -0.094 -0.406 RESID 73 (I): -2.320 ----- 1.269 1.370 0.475 -0.828 RESID 74 (V): 3.948 ----- -0.400 0.026 -0.018 0.586 RESID 75 (Q): 0.522 ----- ----- 0.500 -1.785 0.555 RESID 76 (R): 6.486 ----- 2.609 1.745 -1.313 1.048 RESID 77 (G): 0.423 ----- 1.688 -0.242 ----- -0.103 RESID 78 (G): -4.364 ----- -0.493 1.697 ----- -0.414 RESID 79 (R): 4.717 ----- -0.406 1.971 -1.206 0.814 RESID 80 (Q): -4.616 ----- -0.320 -0.052 2.947 -0.406 RESID 81 (T): -6.007 ----- 2.210 0.120 1.711 1.781 RESID 82 (M): 0.106 ----- -0.754 -0.306 -3.728 -0.561 RESID 83 (T): -0.796 ----- -0.518 -1.197 0.463 -1.676 RESID 84 (A): 2.555 ----- 0.503 1.106 -1.401 1.871 RESID 85 (L): -0.409 ----- 2.095 0.441 0.148 0.726 RESID 86 (G): 2.661 ----- -1.880 0.105 ----- 0.628 RESID 87 (I): -1.987 ----- 0.110 0.892 1.153 -0.041 RESID 88 (D): -1.861 ----- 0.087 -0.008 2.287 0.079 RESID 89 (T): -4.118 ----- 0.137 2.805 -1.955 0.245 RESID 90 (A): -0.608 ----- -0.104 0.689 0.696 -0.279 RESID 91 (R): 0.839 ----- 0.789 1.913 -0.405 0.442 RESID 92 (K): -2.514 ----- 1.375 1.509 1.418 0.697 RESID 93 (E): -5.682 ----- 0.302 -0.779 1.742 0.529 RESID 94 (A): -4.878 ----- -2.332 0.409 1.259 0.765 RESID 95 (F): -7.210 ----- 0.258 1.050 1.344 -1.225 RESID 96 (T): -4.271 ----- ----- -0.162 -0.182 -0.895 RESID 98 (A): ----- ----- 0.150 1.242 0.157 ----- RESID 99 (R): -3.039 ----- -2.366 1.222 -0.781 -0.587 RESID 100 (G): -2.801 ----- 0.798 1.158 ----- -0.271 RESID 101 (A): -1.340 ----- 1.084 0.726 -1.297 -0.332 RESID 102 (R): 2.211 ----- 0.488 1.321 0.572 -0.021 RESID 103 (R): 1.149 ----- ----- 1.440 -0.019 -0.027 RESID 104 (G): -4.465 ----- ----- 1.052 ----- -0.402 RESID 105 (V): 0.982 ----- 1.297 2.227 -2.723 -0.365 RESID 106 (K): 2.747 ----- -1.587 0.893 1.504 -0.352 RESID 107 (K): -2.251 ----- 0.801 0.491 2.567 0.141 RESID 108 (V): -3.047 ----- -0.285 -0.558 1.898 -0.201 RESID 109 (M): -1.759 ----- 0.318 -0.494 4.523 0.311 RESID 110 (V): -2.239 ----- ----- -0.527 0.910 -0.720 RESID 111 (I): 0.880 ----- -0.642 1.545 0.313 0.555 RESID 112 (V): 0.377 ----- 0.331 0.867 -1.058 -0.336 RESID 113 (T): -5.444 ----- -2.646 -0.199 -3.998 -0.315 RESID 114 (D): 0.359 ----- 0.509 -0.285 0.952 -1.346 RESID 115 (G): -4.129 ----- -0.717 1.742 ----- -0.680 RESID 116 (E): 0.038 ----- 0.926 -0.572 -5.089 -0.771 RESID 117 (S): -1.689 ----- 2.694 -0.159 2.293 -0.623 RESID 118 (H): -6.916 ----- 1.823 1.342 2.302 0.874 RESID 119 (D): 2.663 ----- ----- -0.168 -1.229 0.102 RESID 120 (N): ----- ----- ----- 1.998 -0.210 ----- RESID 121 (H): ----- ----- ----- -1.566 -0.118 ----- RESID 122 (R): -2.291 ----- ----- -3.260 1.554 -0.565 RESID 123 (L): -1.659 ----- ----- 0.232 0.821 -0.787 RESID 124 (K): -1.520 ----- ----- 1.438 0.106 0.601 RESID 125 (K): -1.034 ----- ----- -0.057 -0.723 0.288 RESID 126 (V): -2.340 ----- -0.261 -0.717 0.232 -1.111 RESID 127 (I): -0.553 ----- 1.014 0.116 -2.464 0.171 RESID 128 (Q): 0.916 ----- 0.210 -0.629 -0.825 0.219 RESID 129 (D): -1.925 ----- 1.044 0.519 -0.690 0.290 RESID 130 (C): -2.414 ----- 0.547 0.557 0.112 -0.637 RESID 131 (E): 1.749 ----- 2.927 -0.482 -0.077 0.288 RESID 132 (D): 2.026 ----- -0.617 0.457 -0.718 1.011 RESID 133 (E): 0.197 ----- -0.925 -0.274 0.107 -0.756 RESID 134 (N): -2.157 ----- 0.654 0.166 0.361 0.257 RESID 135 (I): -0.951 ----- -0.386 -0.383 -0.208 -0.680 RESID 136 (Q): 6.167 ----- 0.309 0.931 0.078 -0.258 RESID 137 (R): 0.453 ----- 0.434 -0.133 -1.854 0.625 RESID 138 (F): -1.659 ----- 0.339 0.381 -0.358 0.121 RESID 139 (S): 0.599 ----- -2.277 -0.638 1.938 0.643 RESID 140 (I): -3.406 ----- 0.700 -1.237 -1.619 0.366 RESID 141 (A): -3.952 ----- 1.693 1.492 -0.911 0.028 RESID 142 (I): -1.399 ----- 0.707 -1.676 -0.757 0.085 RESID 143 (L): -2.549 ----- ----- 1.407 -1.459 0.049 RESID 144 (G): 2.962 ----- ----- 1.856 ----- 0.450 RESID 145 (S): -0.996 ----- ----- -1.028 0.808 -0.005 RESID 146 (Y): -4.946 ----- ----- 0.098 2.710 -0.564 RESID 147 (N): ----- ----- ----- 1.356 -0.706 ----- RESID 148 (R): -2.980 ----- ----- 0.186 -0.008 -0.383 RESID 149 (G): -3.014 ----- ----- 0.647 ----- -0.113 RESID 150 (N): -5.468 ----- -0.919 0.928 1.413 -0.627 RESID 151 (L): 1.472 ----- 0.704 0.696 0.388 0.003 RESID 152 (S): 1.908 ----- -0.301 -1.189 1.651 0.165 RESID 153 (T): 0.182 ----- -0.411 -2.536 0.483 -0.534 RESID 154 (E): 0.394 ----- 0.121 1.025 1.025 -0.269 RESID 155 (K): -1.023 ----- 0.500 1.265 -0.248 0.090 RESID 156 (F): 1.541 ----- 1.228 -3.311 -3.047 -0.450 RESID 157 (V): -1.096 ----- 0.355 1.060 0.140 -0.681 RESID 158 (E): -2.492 ----- 0.960 -0.181 0.763 -0.310 RESID 159 (E): 1.560 ----- 1.566 1.684 0.020 0.003 RESID 160 (I): 1.322 ----- 2.395 3.436 0.689 0.580 RESID 161 (K): -0.409 ----- -0.165 1.183 1.065 0.119 RESID 162 (S): -2.507 ----- -0.597 0.754 -0.199 -0.101 RESID 163 (I): 0.682 ----- -0.548 -0.710 1.520 -0.144 RESID 164 (A): -1.206 ----- 1.387 1.390 0.880 -0.645 RESID 165 (S): 1.187 ----- -3.986 1.299 -1.782 0.108 RESID 166 (E): -4.940 ----- ----- 0.098 0.929 0.052 RESID 167 (P): ----- ----- ----- -1.924 2.521 ----- RESID 168 (T): ----- ----- 0.209 2.220 0.127 ----- RESID 169 (E): -1.783 ----- 0.149 0.256 -0.634 0.873 RESID 170 (K): 1.656 ----- -2.350 0.147 0.641 -0.292 RESID 171 (H): -4.195 ----- -1.213 0.196 -0.702 -1.050 RESID 172 (F): -0.058 ----- -0.764 -1.017 -0.822 -1.113 RESID 173 (F): 0.807 ----- 1.333 -0.138 5.154 0.286 RESID 174 (N): 0.611 ----- -0.316 1.555 1.026 0.319 RESID 175 (V): 0.906 ----- -1.638 -1.075 0.772 -0.064 RESID 176 (S): 1.397 ----- 0.904 -1.168 0.480 -0.164 RESID 177 (D): 0.253 ----- 2.268 1.371 0.037 0.137 RESID 178 (E): 3.364 ----- 0.171 0.931 0.129 0.508 RESID 179 (L): -3.846 ----- 0.807 -1.685 -0.011 0.930 RESID 180 (A): 2.241 ----- -0.603 1.631 1.749 -0.451 RESID 181 (L): -3.472 ----- 0.093 0.905 -0.327 0.526 RESID 182 (V): -5.164 ----- 0.643 -1.182 0.651 0.050 RESID 183 (T): -1.408 ----- 0.004 0.301 -0.627 -0.109 RESID 184 (I): 1.673 ----- -0.236 2.719 0.896 0.611 RESID 185 (V): -5.671 ----- 0.658 0.172 -0.265 -0.474 RESID 186 (K): 0.866 ----- 0.518 0.477 0.919 -0.463 RESID 187 (T): 2.053 ----- 0.224 1.006 -0.153 0.858 RESID 188 (L): 0.284 ----- 0.324 1.143 0.538 -0.069 RESID 189 (G): -0.315 ----- -0.591 1.216 ----- 0.317 RESID 190 (E): -0.931 ----- -0.518 0.632 -0.058 0.233 RESID 191 (R): 1.918 ----- -1.682 -1.379 0.317 -0.377 DATA CS_STAT_INFO N RMS: 3.321 ppm Count: 180 Average Difference: 1.161 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.186 ppm Count: 156 Average Difference: -0.077 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 189 Average Difference: -0.281 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 176 Average Difference: -0.295 +/- 1.557 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 180 Average Difference: 0.049 +/- 0.579 ppm