For BMRB entry 18389: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 125.794 -6.746 RESID 2 (A): HA 4.284 4.284 4.570 -0.286 RESID 2 (A): C 174.144 174.144 177.897 -3.753 RESID 2 (A): CA 48.383 48.383 52.206 -3.823 RESID 2 (A): CB 19.829 19.829 19.527 0.302 RESID 2 (A): H 9.577 9.577 8.499 1.078 RESID 3 (S): N 114.278 114.278 113.308 0.970 RESID 3 (S): C 173.040 173.040 173.954 -0.914 RESID 3 (S): H 8.152 8.152 8.827 -0.675 RESID 6 (G): N 112.362 112.362 111.918 0.444 RESID 6 (G): C 170.686 170.686 173.392 -2.706 RESID 6 (G): CA 43.313 43.313 45.050 -1.738 RESID 6 (G): H 8.750 8.750 8.851 -0.101 RESID 7 (E): N 117.722 117.722 121.324 -3.602 RESID 7 (E): HA 5.429 5.429 5.531 -0.102 RESID 7 (E): C 172.744 172.744 174.758 -2.014 RESID 7 (E): CA 52.248 52.248 54.597 -2.349 RESID 7 (E): CB 31.170 31.170 33.498 -2.328 RESID 7 (E): H 8.078 8.078 7.935 0.143 RESID 8 (K): N 122.832 122.832 121.184 1.648 RESID 8 (K): HA 4.539 4.539 4.528 0.011 RESID 8 (K): C 171.963 171.963 174.438 -2.475 RESID 8 (K): CA 52.565 52.565 54.635 -2.070 RESID 8 (K): CB 33.185 33.185 35.879 -2.694 RESID 8 (K): H 8.434 8.434 8.852 -0.418 RESID 9 (M): N 128.562 128.562 126.276 2.286 RESID 9 (M): HA 4.536 4.536 4.347 0.189 RESID 9 (M): C 172.911 172.911 175.204 -2.293 RESID 9 (M): CA 53.012 53.012 56.725 -3.713 RESID 9 (M): CB 28.376 28.376 32.955 -4.579 RESID 9 (M): H 8.984 8.984 8.680 0.304 RESID 10 (L): N 129.881 129.881 126.690 3.191 RESID 10 (L): HA 4.664 4.664 4.356 0.308 RESID 10 (L): C 174.887 174.887 176.141 -1.254 RESID 10 (L): CA 53.213 53.213 55.929 -2.716 RESID 10 (L): CB 40.399 40.399 43.076 -2.677 RESID 10 (L): H 9.751 9.751 8.693 1.058 RESID 11 (D): N 115.516 115.516 115.442 0.074 RESID 11 (D): HA 4.723 4.723 4.603 0.120 RESID 11 (D): C 170.836 170.836 173.871 -3.035 RESID 11 (D): CA 53.583 53.583 53.877 -0.294 RESID 11 (D): CB 40.219 40.219 43.156 -2.937 RESID 11 (D): H 8.110 8.110 7.634 0.476 RESID 12 (D): N 124.144 124.144 124.751 -0.607 RESID 12 (D): HA 4.851 4.851 4.853 -0.002 RESID 12 (D): C 175.055 175.055 176.244 -1.189 RESID 12 (D): CA 50.310 50.310 52.492 -2.182 RESID 12 (D): CB 38.195 38.195 41.392 -3.197 RESID 12 (D): H 8.053 8.053 8.657 -0.604 RESID 13 (F): N 117.584 117.584 116.548 1.036 RESID 13 (F): HA 4.272 4.272 4.273 -0.001 RESID 13 (F): C 171.960 171.960 174.984 -3.024 RESID 13 (F): CA 58.913 58.913 59.011 -0.098 RESID 13 (F): CB 32.175 32.175 36.520 -4.345 RESID 13 (F): H 9.327 9.327 8.103 1.224 RESID 14 (E): N 113.122 113.122 117.296 -4.174 RESID 14 (E): HA 5.049 5.049 4.515 0.534 RESID 14 (E): C 175.300 175.300 177.342 -2.042 RESID 14 (E): CA 51.981 51.981 57.020 -5.039 RESID 14 (E): CB 24.994 24.994 29.376 -4.382 RESID 14 (E): H 8.165 8.165 8.360 -0.195 RESID 15 (G): N 110.108 110.108 108.648 1.460 RESID 15 (G): C 171.609 171.609 173.730 -2.121 RESID 15 (G): CA 41.854 41.854 44.811 -2.957 RESID 15 (G): H 8.117 8.117 7.828 0.289 RESID 16 (V): N 121.792 121.792 121.534 0.258 RESID 16 (V): HA 4.271 4.271 4.338 -0.067 RESID 16 (V): C 173.203 173.203 175.909 -2.706 RESID 16 (V): CA 59.283 59.283 61.844 -2.561 RESID 16 (V): CB 30.201 30.201 33.372 -3.171 RESID 16 (V): H 8.190 8.190 8.188 0.002 RESID 17 (L): N 124.682 124.682 127.953 -3.271 RESID 17 (L): HA 4.898 4.898 4.639 0.259 RESID 17 (L): C 174.685 174.685 177.069 -2.384 RESID 17 (L): CA 52.798 52.798 55.257 -2.459 RESID 17 (L): CB 39.136 39.136 42.328 -3.192 RESID 17 (L): H 8.500 8.500 8.651 -0.151 RESID 18 (N): N 127.589 127.589 124.113 3.476 RESID 18 (N): HA 5.147 5.147 4.768 0.379 RESID 18 (N): C 171.583 171.583 175.465 -3.882 RESID 18 (N): CA 50.977 50.977 53.294 -2.317 RESID 18 (N): CB 37.143 37.143 38.733 -1.591 RESID 18 (N): H 9.956 9.956 8.869 1.087 RESID 19 (W): N 119.913 119.913 120.729 -0.816 RESID 19 (W): HA 5.058 5.058 5.024 0.034 RESID 19 (W): C 174.918 174.918 177.604 -2.686 RESID 19 (W): CA 55.376 55.376 57.247 -1.871 RESID 19 (W): CB 27.400 27.400 29.773 -2.373 RESID 19 (W): H 7.057 7.057 7.894 -0.837 RESID 20 (G): N 112.934 112.934 109.841 3.093 RESID 20 (G): C 171.436 171.436 172.645 -1.209 RESID 20 (G): CA 40.940 40.940 44.732 -3.792 RESID 20 (G): H 9.622 9.622 8.971 0.651 RESID 21 (S): N 114.752 114.752 115.220 -0.468 RESID 21 (S): HA 5.686 5.686 5.582 0.104 RESID 21 (S): C 170.314 170.314 173.432 -3.118 RESID 21 (S): CA 55.911 55.911 57.133 -1.222 RESID 21 (S): CB 64.070 64.070 67.189 -3.119 RESID 21 (S): H 8.899 8.899 8.262 0.637 RESID 22 (Y): N 118.001 118.001 120.028 -2.027 RESID 22 (Y): HA 5.300 5.300 4.979 0.321 RESID 22 (Y): C 170.760 170.760 173.038 -2.278 RESID 22 (Y): CA 53.650 53.650 57.183 -3.533 RESID 22 (Y): CB 37.824 37.824 39.792 -1.968 RESID 22 (Y): H 8.807 8.807 8.553 0.254 RESID 23 (S): N 109.826 109.826 115.694 -5.868 RESID 23 (S): HA 4.912 4.912 5.264 -0.352 RESID 23 (S): C 169.918 169.918 172.911 -2.993 RESID 23 (S): CA 55.664 55.664 57.208 -1.544 RESID 23 (S): CB 62.361 62.361 66.165 -3.804 RESID 23 (S): H 8.435 8.435 8.407 0.028 RESID 24 (G): N 103.788 103.788 106.844 -3.056 RESID 24 (G): C 170.240 170.240 172.845 -2.605 RESID 24 (G): CA 42.767 42.767 45.216 -2.449 RESID 24 (G): H 7.339 7.339 7.920 -0.581 RESID 25 (E): N 116.420 116.420 119.685 -3.265 RESID 25 (E): HA 4.109 4.109 3.902 0.207 RESID 25 (E): C 173.683 173.683 176.973 -3.290 RESID 25 (E): CA 53.687 53.687 56.673 -2.986 RESID 25 (E): CB 25.146 25.146 28.332 -3.186 RESID 25 (E): H 8.962 8.962 8.912 0.050 RESID 26 (G): N 106.660 106.660 102.649 4.011 RESID 26 (G): C 171.638 171.638 173.730 -2.092 RESID 26 (G): CA 43.173 43.173 44.885 -1.712 RESID 26 (G): H 8.483 8.483 8.587 -0.104 RESID 27 (A): N 123.407 123.407 122.965 0.442 RESID 27 (A): HA 4.647 4.647 4.094 0.553 RESID 27 (A): C 174.232 174.232 175.605 -1.373 RESID 27 (A): CA 49.563 49.563 52.000 -2.437 RESID 27 (A): CB 17.538 17.538 20.348 -2.810 RESID 27 (A): H 7.182 7.182 7.277 -0.095 RESID 28 (K): N 117.590 117.590 118.212 -0.622 RESID 28 (K): HA 4.892 4.892 4.627 0.265 RESID 28 (K): C 171.365 171.365 174.915 -3.550 RESID 28 (K): CA 52.419 52.419 54.952 -2.533 RESID 28 (K): CB 34.544 34.544 37.043 -2.499 RESID 28 (K): H 8.650 8.650 8.365 0.285 RESID 29 (V): N 118.148 118.148 120.174 -2.026 RESID 29 (V): HA 5.241 5.241 4.343 0.898 RESID 29 (V): C 169.809 169.809 175.165 -5.356 RESID 29 (V): CA 57.083 57.083 60.423 -3.340 RESID 29 (V): CB 31.475 31.475 34.767 -3.292 RESID 29 (V): H 8.327 8.327 8.377 -0.050 RESID 30 (S): N 120.964 120.964 122.416 -1.452 RESID 30 (S): HA 4.993 4.993 4.764 0.229 RESID 30 (S): C 170.354 170.354 173.591 -3.237 RESID 30 (S): CA 54.438 54.438 57.811 -3.373 RESID 30 (S): CB 63.262 63.262 64.858 -1.596 RESID 30 (S): H 8.797 8.797 9.043 -0.246 RESID 31 (T): N 112.970 112.970 118.759 -5.789 RESID 31 (T): HA 5.618 5.618 4.906 0.712 RESID 31 (T): C 171.857 171.857 174.575 -2.718 RESID 31 (T): CA 56.212 56.212 60.700 -4.488 RESID 31 (T): CB 69.719 69.719 69.434 0.285 RESID 31 (T): H 8.384 8.384 8.575 -0.191 RESID 32 (K): N 119.710 119.710 125.058 -5.348 RESID 32 (K): HA 4.726 4.726 4.638 0.088 RESID 32 (K): C 171.734 171.734 174.569 -2.835 RESID 32 (K): CA 52.973 52.973 54.166 -1.193 RESID 32 (K): CB 34.094 34.094 35.580 -1.486 RESID 32 (K): H 8.530 8.530 8.994 -0.464 RESID 33 (I): N 124.276 124.276 123.301 0.975 RESID 33 (I): HA 4.974 4.974 4.430 0.544 RESID 33 (I): C 173.578 173.578 176.755 -3.177 RESID 33 (I): CA 57.439 57.439 60.893 -3.454 RESID 33 (I): CB 33.463 33.463 36.679 -3.216 RESID 33 (I): H 8.669 8.669 8.599 0.070 RESID 34 (V): N 121.698 121.698 123.664 -1.966 RESID 34 (V): HA 4.867 4.867 4.546 0.321 RESID 34 (V): C 172.702 172.702 175.120 -2.418 RESID 34 (V): CA 56.659 56.659 59.711 -3.052 RESID 34 (V): CB 33.909 33.909 34.599 -0.690 RESID 34 (V): H 8.463 8.463 8.230 0.233 RESID 35 (S): N 115.704 115.704 115.854 -0.150 RESID 35 (S): HA 4.590 4.590 4.691 -0.101 RESID 35 (S): CA 58.345 58.345 58.983 -0.637 RESID 35 (S): CB 60.619 60.619 63.603 -2.984 RESID 35 (S): H 8.271 8.271 8.357 -0.086 RESID 36 (G): N 113.970 113.970 110.860 3.110 RESID 36 (G): C 170.257 170.257 173.343 -3.086 RESID 36 (G): CA 40.698 40.698 44.026 -3.328 RESID 36 (G): H 9.267 9.267 8.335 0.932 RESID 37 (K): N 129.227 129.227 118.209 11.018 RESID 37 (K): HA 3.355 3.355 4.248 -0.893 RESID 37 (K): C 174.912 174.912 176.912 -2.000 RESID 37 (K): CA 55.555 55.555 58.501 -2.946 RESID 37 (K): CB 29.409 29.409 32.822 -3.413 RESID 37 (K): H 8.484 8.484 8.679 -0.195 RESID 38 (T): N 109.924 109.924 111.792 -1.868 RESID 38 (T): HA 4.398 4.398 4.509 -0.111 RESID 38 (T): C 171.818 171.818 174.002 -2.184 RESID 38 (T): CA 57.223 57.223 61.715 -4.492 RESID 38 (T): CB 67.805 67.805 70.483 -2.678 RESID 38 (T): H 7.549 7.549 8.197 -0.648 RESID 40 (N): N 129.674 129.674 122.707 6.967 RESID 40 (N): HA 5.523 5.523 4.953 0.570 RESID 40 (N): C 173.717 173.717 174.781 -1.064 RESID 40 (N): CA 50.322 50.322 52.427 -2.105 RESID 40 (N): CB 38.188 38.188 41.180 -2.992 RESID 40 (N): H 10.958 10.958 8.765 2.193 RESID 41 (G): N 111.261 111.261 106.319 4.942 RESID 41 (G): C 166.652 166.652 172.098 -5.446 RESID 41 (G): CA 41.711 41.711 43.253 -1.542 RESID 41 (G): H 9.674 9.674 8.724 0.950 RESID 42 (M): N 119.165 119.165 119.019 0.146 RESID 42 (M): HA 4.849 4.849 4.904 -0.055 RESID 42 (M): C 171.154 171.154 173.349 -2.195 RESID 42 (M): CA 51.503 51.503 54.357 -2.854 RESID 42 (M): CB 33.293 33.293 36.129 -2.836 RESID 42 (M): H 7.550 7.550 8.381 -0.831 RESID 43 (E): N 128.221 128.221 126.219 2.002 RESID 43 (E): HA 4.866 4.866 5.112 -0.246 RESID 43 (E): C 172.612 172.612 174.086 -1.474 RESID 43 (E): CA 51.679 51.679 54.238 -2.559 RESID 43 (E): CB 30.396 30.396 33.789 -3.393 RESID 43 (E): H 9.355 9.355 9.090 0.265 RESID 44 (V): N 131.011 131.011 126.034 4.977 RESID 44 (V): HA 4.362 4.362 4.915 -0.553 RESID 44 (V): C 171.752 171.752 173.731 -1.979 RESID 44 (V): CA 58.335 58.335 59.691 -1.356 RESID 44 (V): CB 28.950 28.950 34.739 -5.790 RESID 44 (V): H 9.002 9.002 9.168 -0.166 RESID 45 (S): N 120.764 120.764 124.986 -4.222 RESID 45 (S): HA 4.975 4.975 5.403 -0.428 RESID 45 (S): C 170.500 170.500 173.261 -2.761 RESID 45 (S): CA 53.547 53.547 57.418 -3.871 RESID 45 (S): CB 61.650 61.650 65.024 -3.374 RESID 45 (S): H 8.511 8.511 8.831 -0.320 RESID 46 (Y): N 123.478 123.478 120.969 2.509 RESID 46 (Y): HA 5.275 5.275 5.144 0.131 RESID 46 (Y): C 171.644 171.644 175.343 -3.699 RESID 46 (Y): CA 52.235 52.235 57.231 -4.996 RESID 46 (Y): CB 37.465 37.465 43.879 -6.414 RESID 46 (Y): H 8.511 8.511 9.415 -0.904 RESID 47 (T): N 118.641 118.641 118.565 0.076 RESID 47 (T): HA 4.793 4.793 4.428 0.365 RESID 47 (T): C 171.614 171.614 173.627 -2.013 RESID 47 (T): CA 58.267 58.267 61.657 -3.390 RESID 47 (T): CB 68.820 68.820 70.027 -1.207 RESID 47 (T): H 8.935 8.935 8.350 0.585 RESID 48 (G): N 112.467 112.467 111.445 1.022 RESID 48 (G): C 170.521 170.521 171.968 -1.447 RESID 48 (G): CA 42.076 42.076 43.517 -1.441 RESID 48 (G): H 7.723 7.723 7.881 -0.158 RESID 49 (T): N 106.823 106.823 109.670 -2.847 RESID 49 (T): HA 4.913 4.913 4.323 0.590 RESID 49 (T): C 172.529 172.529 174.315 -1.786 RESID 49 (T): CA 57.385 57.385 59.066 -1.681 RESID 49 (T): CB 69.609 69.609 71.802 -2.193 RESID 49 (T): H 8.019 8.019 6.377 1.642 RESID 51 (D): N 118.095 118.095 120.904 -2.809 RESID 51 (D): HA 5.004 5.004 4.764 0.240 RESID 51 (D): C 172.913 172.913 176.764 -3.851 RESID 51 (D): CA 52.245 52.245 53.792 -1.547 RESID 51 (D): CB 38.770 38.770 41.241 -2.471 RESID 51 (D): H 8.613 8.613 8.215 0.398 RESID 52 (G): N 107.075 107.075 107.723 -0.648 RESID 52 (G): C 169.748 169.748 173.034 -3.286 RESID 52 (G): CA 42.906 42.906 44.872 -1.966 RESID 52 (G): H 7.651 7.651 7.893 -0.242 RESID 53 (Y): N 112.556 112.556 114.044 -1.488 RESID 53 (Y): HA 3.621 3.621 3.900 -0.279 RESID 53 (Y): C 169.219 169.219 172.919 -3.700 RESID 53 (Y): CA 52.106 52.106 56.025 -3.919 RESID 53 (Y): CB 39.030 39.030 40.264 -1.234 RESID 53 (Y): H 6.918 6.918 7.869 -0.951 RESID 54 (W): N 112.748 112.748 119.431 -6.683 RESID 54 (W): HA 5.379 5.379 5.610 -0.231 RESID 54 (W): C 171.085 171.085 175.242 -4.157 RESID 54 (W): CA 52.260 52.260 55.694 -3.434 RESID 54 (W): CB 29.975 29.975 32.794 -2.819 RESID 54 (W): H 6.406 6.406 8.042 -1.636 RESID 55 (G): N 108.552 108.552 111.897 -3.345 RESID 55 (G): C 168.023 168.023 171.335 -3.312 RESID 55 (G): CA 43.448 43.448 44.775 -1.327 RESID 55 (G): H 8.689 8.689 8.768 -0.078 RESID 56 (T): N 113.376 113.376 115.272 -1.896 RESID 56 (T): HA 5.868 5.868 4.817 1.051 RESID 56 (T): C 170.376 170.376 173.309 -2.933 RESID 56 (T): CA 57.238 57.238 60.728 -3.490 RESID 56 (T): CB 69.053 69.053 70.751 -1.698 RESID 56 (T): H 9.518 9.518 8.346 1.172 RESID 57 (V): N 123.361 123.361 126.349 -2.988 RESID 57 (V): HA 5.453 5.453 4.780 0.673 RESID 57 (V): C 169.082 169.082 173.731 -4.649 RESID 57 (V): CA 56.049 56.049 60.691 -4.641 RESID 57 (V): CB 33.347 33.347 36.230 -2.883 RESID 57 (V): H 8.956 8.956 8.418 0.538 RESID 58 (Y): N 131.224 131.224 124.891 6.333 RESID 58 (Y): HA 4.576 4.576 4.401 0.175 RESID 58 (Y): C 172.050 172.050 172.988 -0.938 RESID 58 (Y): CA 51.582 51.582 56.457 -4.875 RESID 58 (Y): CB 34.961 34.961 41.424 -6.463 RESID 58 (Y): H 8.641 8.641 8.823 -0.182 RESID 59 (S): N 123.126 123.126 120.768 2.358 RESID 59 (S): HA 4.304 4.304 4.455 -0.151 RESID 59 (S): C 170.891 170.891 173.056 -2.165 RESID 59 (S): CA 55.452 55.452 56.472 -1.020 RESID 59 (S): CB 60.048 60.048 64.071 -4.023 RESID 59 (S): H 8.217 8.217 7.929 0.288 RESID 60 (L): N 126.809 126.809 129.100 -2.291 RESID 60 (L): HA 4.253 4.253 4.474 -0.221 RESID 60 (L): C 173.994 173.994 176.465 -2.471 RESID 60 (L): CA 50.050 50.050 51.962 -1.912 RESID 60 (L): CB 39.357 39.357 41.481 -2.124 RESID 60 (L): H 7.838 7.838 8.482 -0.644 RESID 61 (P): HA 4.573 4.573 4.399 0.174 RESID 61 (P): C 173.514 173.514 176.069 -2.555 RESID 61 (P): CA 61.252 61.252 63.630 -2.378 RESID 61 (P): CB 29.315 29.315 32.343 -3.027 RESID 62 (D): N 115.943 115.943 119.471 -3.528 RESID 62 (D): HA 4.839 4.839 4.877 -0.038 RESID 62 (D): C 172.949 172.949 175.952 -3.003 RESID 62 (D): CA 50.706 50.706 53.941 -3.235 RESID 62 (D): CB 40.031 40.031 43.510 -3.479 RESID 62 (D): H 7.018 7.018 7.883 -0.865 RESID 63 (G): N 112.680 112.680 110.015 2.665 RESID 63 (G): C 170.273 170.273 173.355 -3.082 RESID 63 (G): CA 43.001 43.001 44.862 -1.861 RESID 63 (G): H 8.417 8.417 8.776 -0.359 RESID 64 (D): N 115.221 115.221 121.525 -6.304 RESID 64 (D): HA 5.293 5.293 5.061 0.232 RESID 64 (D): C 174.354 174.354 175.885 -1.531 RESID 64 (D): CA 50.267 50.267 53.138 -2.871 RESID 64 (D): CB 37.340 37.340 41.135 -3.795 RESID 64 (D): H 7.766 7.766 8.563 -0.797 RESID 65 (W): N 130.747 130.747 119.708 11.039 RESID 65 (W): HA 5.431 5.431 5.269 0.162 RESID 65 (W): C 173.930 173.930 176.714 -2.784 RESID 65 (W): CA 52.044 52.044 55.519 -3.474 RESID 65 (W): CB 26.607 26.607 27.801 -1.194 RESID 65 (W): H 9.687 9.687 7.772 1.915 RESID 66 (S): N 114.151 114.151 117.971 -3.820 RESID 66 (S): HA 4.041 4.041 3.985 0.056 RESID 66 (S): CA 59.812 59.812 61.960 -2.148 RESID 66 (S): CB 60.892 60.892 62.705 -1.813 RESID 66 (S): H 8.568 8.568 8.369 0.199 RESID 70 (K): N 117.090 117.090 117.134 -0.044 RESID 70 (K): HA 4.398 4.398 5.198 -0.800 RESID 70 (K): C 170.030 170.030 174.994 -4.964 RESID 70 (K): CA 50.859 50.859 54.795 -3.936 RESID 70 (K): CB 34.956 34.956 36.825 -1.869 RESID 70 (K): H 8.308 8.308 8.069 0.239 RESID 71 (I): N 118.764 118.764 121.517 -2.753 RESID 71 (I): HA 5.214 5.214 4.611 0.603 RESID 71 (I): C 169.396 169.396 174.442 -5.046 RESID 71 (I): CA 55.333 55.333 60.218 -4.885 RESID 71 (I): CB 39.646 39.646 40.624 -0.978 RESID 71 (I): H 7.816 7.816 8.791 -0.975 RESID 72 (S): N 120.952 120.952 117.975 2.977 RESID 72 (S): HA 5.852 5.852 4.980 0.872 RESID 72 (S): C 170.208 170.208 172.842 -2.634 RESID 72 (S): CA 52.457 52.457 56.367 -3.909 RESID 72 (S): CB 64.125 64.125 64.984 -0.859 RESID 72 (S): H 9.237 9.237 8.418 0.819 RESID 73 (F): N 117.161 117.161 120.625 -3.464 RESID 73 (F): HA 5.371 5.371 5.510 -0.139 RESID 73 (F): C 170.381 170.381 173.828 -3.447 RESID 73 (F): CA 53.797 53.797 54.605 -0.808 RESID 73 (F): CB 38.572 38.572 41.618 -3.046 RESID 73 (F): H 8.093 8.093 7.751 0.342 RESID 74 (D): N 120.210 120.210 120.934 -0.724 RESID 74 (D): HA 6.154 6.154 5.429 0.725 RESID 74 (D): C 173.653 173.653 174.430 -0.777 RESID 74 (D): CA 50.896 50.896 54.153 -3.257 RESID 74 (D): CB 41.487 41.487 42.154 -0.666 RESID 74 (D): H 8.993 8.993 8.355 0.638 RESID 75 (I): N 121.051 121.051 124.083 -3.032 RESID 75 (I): HA 6.253 6.253 5.379 0.874 RESID 75 (I): C 171.229 171.229 173.228 -1.999 RESID 75 (I): CA 57.521 57.521 59.150 -1.629 RESID 75 (I): CB 41.521 41.521 42.327 -0.806 RESID 75 (I): H 9.681 9.681 7.926 1.755 RESID 76 (K): N 124.693 124.693 125.215 -0.522 RESID 76 (K): HA 4.831 4.831 5.301 -0.470 RESID 76 (K): C 172.283 172.283 175.081 -2.798 RESID 76 (K): CA 53.402 53.402 54.233 -0.831 RESID 76 (K): CB 32.722 32.722 36.648 -3.926 RESID 76 (K): H 8.454 8.454 9.090 -0.636 RESID 77 (S): N 118.916 118.916 116.735 2.181 RESID 77 (S): HA 4.816 4.816 4.168 0.648 RESID 77 (S): C 172.741 172.741 173.609 -0.868 RESID 77 (S): CA 55.341 55.341 59.041 -3.700 RESID 77 (S): CB 61.792 61.792 63.620 -1.828 RESID 77 (S): H 9.236 9.236 8.815 0.421 RESID 78 (V): N 120.723 120.723 126.955 -6.232 RESID 78 (V): HA 4.334 4.334 4.254 0.080 RESID 78 (V): C 172.941 172.941 174.443 -1.502 RESID 78 (V): CA 59.795 59.795 59.958 -0.163 RESID 78 (V): CB 30.268 30.268 32.867 -2.599 RESID 78 (V): H 8.132 8.132 8.379 -0.247 RESID 79 (D): N 119.240 119.240 119.059 0.181 RESID 79 (D): HA 4.741 4.741 4.445 0.296 RESID 79 (D): C 174.199 174.199 176.761 -2.562 RESID 79 (D): CA 51.112 51.112 53.932 -2.820 RESID 79 (D): CB 39.073 39.073 40.730 -1.657 RESID 79 (D): H 8.190 8.190 7.833 0.356 RESID 80 (G): N 108.323 108.323 106.560 1.763 RESID 80 (G): C 171.858 171.858 174.168 -2.310 RESID 80 (G): CA 43.103 43.103 44.860 -1.757 RESID 80 (G): H 8.275 8.275 8.307 -0.032 RESID 81 (S): N 116.291 116.291 116.316 -0.025 RESID 81 (S): HA 4.588 4.588 4.633 -0.045 RESID 81 (S): C 171.588 171.588 172.298 -0.710 RESID 81 (S): CA 55.552 55.552 57.585 -2.033 RESID 81 (S): CB 61.910 61.910 65.564 -3.654 RESID 81 (S): H 8.201 8.201 8.422 -0.221 RESID 82 (A): N 128.019 128.019 124.289 3.730 RESID 82 (A): HA 4.962 4.962 4.492 0.470 RESID 82 (A): C 173.332 173.332 175.730 -2.398 RESID 82 (A): CA 49.079 49.079 51.423 -2.344 RESID 82 (A): CB 16.570 16.570 19.672 -3.102 RESID 82 (A): H 8.613 8.613 8.461 0.152 RESID 83 (N): N 119.651 119.651 123.169 -3.518 RESID 83 (N): HA 5.062 5.062 5.113 -0.051 RESID 83 (N): C 170.848 170.848 174.985 -4.137 RESID 83 (N): CA 50.760 50.760 52.783 -2.023 RESID 83 (N): CB 38.789 38.789 41.770 -2.981 RESID 83 (N): H 8.153 8.153 8.329 -0.176 RESID 84 (E): N 127.150 127.150 120.968 6.182 RESID 84 (E): HA 4.712 4.712 4.646 0.066 RESID 84 (E): C 171.647 171.647 174.853 -3.206 RESID 84 (E): CA 54.772 54.772 55.718 -0.946 RESID 84 (E): CB 28.701 28.701 31.686 -2.985 RESID 84 (E): H 8.122 8.122 8.654 -0.532 RESID 85 (I): N 117.590 117.590 112.245 5.345 RESID 85 (I): HA 4.633 4.633 4.525 0.108 RESID 85 (I): C 171.902 171.902 174.097 -2.195 RESID 85 (I): CA 58.031 58.031 59.355 -1.324 RESID 85 (I): CB 40.252 40.252 42.170 -1.918 RESID 85 (I): H 8.910 8.910 8.810 0.100 RESID 86 (R): N 116.697 116.697 123.129 -6.432 RESID 86 (R): HA 5.396 5.396 4.796 0.600 RESID 86 (R): C 171.787 171.787 174.898 -3.111 RESID 86 (R): CA 53.115 53.115 54.002 -0.886 RESID 86 (R): CB 32.062 32.062 30.276 1.786 RESID 86 (R): H 9.149 9.149 8.096 1.053 RESID 87 (F): N 123.607 123.607 118.474 5.133 RESID 87 (F): HA 5.488 5.488 4.438 1.050 RESID 87 (F): CA 53.817 53.817 56.995 -3.178 RESID 87 (F): CB 40.112 40.112 40.611 -0.499 RESID 87 (F): H 9.235 9.235 7.404 1.831 RESID 88 (M): N 129.893 129.893 120.227 9.666 RESID 88 (M): HA 5.836 5.836 5.663 0.173 RESID 88 (M): C 170.768 170.768 174.455 -3.687 RESID 88 (M): CA 51.118 51.118 54.508 -3.390 RESID 88 (M): CB 37.224 37.224 37.353 -0.129 RESID 88 (M): H 8.868 8.868 9.395 -0.527 RESID 89 (I): N 124.630 124.630 122.613 2.017 RESID 89 (I): HA 4.538 4.538 5.269 -0.731 RESID 89 (I): C 171.047 171.047 173.956 -2.909 RESID 89 (I): CA 57.971 57.971 59.915 -1.944 RESID 89 (I): CB 38.920 38.920 43.177 -4.257 RESID 89 (I): H 9.258 9.258 9.393 -0.135 RESID 90 (A): N 128.743 128.743 127.819 0.924 RESID 90 (A): HA 5.666 5.666 5.568 0.098 RESID 90 (A): C 176.041 176.041 176.204 -0.163 RESID 90 (A): CA 46.821 46.821 49.654 -2.833 RESID 90 (A): CB 18.331 18.331 21.945 -3.614 RESID 90 (A): H 8.749 8.749 9.264 -0.515 RESID 91 (E): N 121.616 121.616 123.888 -2.272 RESID 91 (E): HA 4.718 4.718 5.020 -0.302 RESID 91 (E): C 174.217 174.217 177.079 -2.862 RESID 91 (E): CA 53.143 53.143 54.970 -1.827 RESID 91 (E): CB 29.847 29.847 32.549 -2.702 RESID 91 (E): H 8.749 8.749 9.047 -0.298 RESID 92 (K): N 117.975 117.975 123.004 -5.029 RESID 92 (K): HA 4.369 4.369 4.303 0.066 RESID 92 (K): C 174.743 174.743 176.992 -2.249 RESID 92 (K): CA 54.360 54.360 56.583 -2.223 RESID 92 (K): CB 30.656 30.656 33.163 -2.507 RESID 92 (K): H 8.014 8.014 8.613 -0.599 RESID 93 (S): N 115.092 115.092 117.568 -2.476 RESID 93 (S): HA 4.215 4.215 4.329 -0.114 RESID 93 (S): C 174.964 174.964 175.810 -0.846 RESID 93 (S): CA 53.874 53.874 58.699 -4.825 RESID 93 (S): CB 61.736 61.736 63.707 -1.971 RESID 93 (S): H 8.083 8.083 8.799 -0.716 RESID 94 (I): N 121.880 121.880 123.036 -1.156 RESID 94 (I): HA 4.386 4.386 4.257 0.129 RESID 94 (I): C 174.020 174.020 176.086 -2.066 RESID 94 (I): CA 60.345 60.345 61.944 -1.599 RESID 94 (I): CB 36.001 36.001 38.123 -2.122 RESID 94 (I): H 9.150 9.150 8.617 0.533 RESID 95 (N): N 117.349 117.349 119.606 -2.257 RESID 95 (N): HA 5.055 5.055 4.762 0.293 RESID 95 (N): C 173.659 173.659 175.860 -2.201 RESID 95 (N): CA 49.387 49.387 52.920 -3.533 RESID 95 (N): CB 36.666 36.666 38.620 -1.954 RESID 95 (N): H 8.163 8.163 7.919 0.244 RESID 96 (G): N 106.957 106.957 106.688 0.269 RESID 96 (G): C 170.704 170.704 173.864 -3.160 RESID 96 (G): CA 43.319 43.319 45.614 -2.295 RESID 96 (G): H 7.530 7.530 8.323 -0.793 RESID 97 (V): N 119.393 119.393 119.879 -0.486 RESID 97 (V): HA 4.354 4.354 4.337 0.017 RESID 97 (V): C 173.622 173.622 176.234 -2.612 RESID 97 (V): CA 59.142 59.142 61.442 -2.300 RESID 97 (V): CB 30.771 30.771 33.824 -3.053 RESID 97 (V): H 7.650 7.650 7.569 0.081 RESID 98 (G): N 115.075 115.075 115.879 -0.804 RESID 98 (G): C 170.065 170.065 173.443 -3.378 RESID 98 (G): CA 42.739 42.739 45.299 -2.560 RESID 98 (G): H 8.712 8.712 8.692 0.020 RESID 99 (D): N 119.064 119.064 122.656 -3.592 RESID 99 (D): HA 4.675 4.675 4.834 -0.159 RESID 99 (D): C 172.502 172.502 176.470 -3.968 RESID 99 (D): CA 50.581 50.581 53.484 -2.903 RESID 99 (D): CB 39.195 39.195 42.678 -3.483 RESID 99 (D): H 8.746 8.746 8.218 0.528 RESID 100 (G): N 109.333 109.333 106.406 2.927 RESID 100 (G): C 167.638 167.638 173.212 -5.574 RESID 100 (G): CA 40.109 40.109 45.337 -5.228 RESID 100 (G): H 8.285 8.285 8.803 -0.518 RESID 101 (E): N 120.835 120.835 119.504 1.331 RESID 101 (E): HA 4.727 4.727 4.845 -0.118 RESID 101 (E): C 173.652 173.652 173.985 -0.333 RESID 101 (E): CA 55.449 55.449 55.407 0.042 RESID 101 (E): CB 31.014 31.014 33.504 -2.490 RESID 101 (E): H 8.339 8.339 7.510 0.829 RESID 102 (H): N 126.597 126.597 121.095 5.502 RESID 102 (H): HA 5.406 5.406 5.375 0.031 RESID 102 (H): C 174.479 174.479 174.313 0.166 RESID 102 (H): CA 52.912 52.912 54.526 -1.614 RESID 102 (H): CB 33.756 33.756 32.806 0.950 RESID 102 (H): H 10.029 10.029 8.912 1.117 RESID 103 (W): N 125.616 125.616 123.669 1.947 RESID 103 (W): HA 5.031 5.031 5.450 -0.419 RESID 103 (W): C 173.236 173.236 174.647 -1.411 RESID 103 (W): CA 54.833 54.833 56.485 -1.652 RESID 103 (W): CB 29.190 29.190 33.463 -4.273 RESID 103 (W): H 9.242 9.242 9.402 -0.160 RESID 104 (V): N 114.086 114.086 114.894 -0.808 RESID 104 (V): HA 6.133 6.133 5.266 0.867 RESID 104 (V): C 173.194 173.194 174.132 -0.938 RESID 104 (V): CA 57.329 57.329 59.167 -1.838 RESID 104 (V): CB 35.443 35.443 35.801 -0.358 RESID 104 (V): H 10.273 10.273 9.350 0.923 RESID 105 (Y): N 123.278 123.278 121.939 1.339 RESID 105 (Y): HA 4.660 4.660 4.422 0.238 RESID 105 (Y): C 172.030 172.030 175.623 -3.593 RESID 105 (Y): CA 56.722 56.722 57.772 -1.050 RESID 105 (Y): CB 40.973 40.973 40.582 0.391 RESID 105 (Y): H 9.219 9.219 8.819 0.400 RESID 106 (S): N 123.619 123.619 115.386 8.233 RESID 106 (S): HA 5.226 5.226 5.291 -0.065 RESID 106 (S): C 170.291 170.291 173.247 -2.956 RESID 106 (S): CA 56.800 56.800 57.762 -0.962 RESID 106 (S): CB 61.265 61.265 64.282 -3.018 RESID 106 (S): H 7.768 7.768 8.749 -0.981 RESID 107 (I): N 120.192 120.192 120.720 -0.528 RESID 107 (I): HA 4.759 4.759 4.730 0.029 RESID 107 (I): C 171.471 171.471 173.679 -2.208 RESID 107 (I): CA 57.011 57.011 60.565 -3.554 RESID 107 (I): CB 39.759 39.759 41.928 -2.169 RESID 107 (I): H 8.942 8.942 8.943 -0.001 RESID 108 (T): N 118.723 118.723 116.442 2.281 RESID 108 (T): HA 5.017 5.017 4.832 0.185 RESID 108 (T): C 170.359 170.359 172.669 -2.310 RESID 108 (T): CA 56.686 56.686 58.690 -2.004 RESID 108 (T): CB 67.488 67.488 70.181 -2.693 RESID 108 (T): H 8.718 8.718 8.372 0.346 RESID 109 (P): HA 4.410 4.410 4.797 -0.387 RESID 109 (P): C 171.443 171.443 175.465 -4.022 RESID 109 (P): CA 59.824 59.824 62.892 -3.068 RESID 109 (P): CB 29.978 29.978 33.510 -3.532 RESID 110 (D): N 122.785 122.785 115.702 7.083 RESID 110 (D): HA 5.148 5.148 4.862 0.286 RESID 110 (D): C 174.113 174.113 177.032 -2.919 RESID 110 (D): CA 50.056 50.056 52.901 -2.845 RESID 110 (D): CB 40.689 40.689 42.234 -1.545 RESID 110 (D): H 9.061 9.061 8.376 0.685 RESID 111 (S): N 112.595 112.595 114.593 -1.998 RESID 111 (S): HA 4.432 4.432 4.780 -0.348 RESID 111 (S): CA 58.333 58.333 60.190 -1.857 RESID 111 (S): CB 61.046 61.046 63.381 -2.335 RESID 111 (S): H 8.435 8.435 8.511 -0.076 RESID 112 (S): N 116.615 116.615 116.068 0.547 RESID 112 (S): HA 4.862 4.862 4.673 0.189 RESID 112 (S): C 170.519 170.519 173.348 -2.829 RESID 112 (S): CA 54.017 54.017 57.182 -3.165 RESID 112 (S): CB 62.948 62.948 65.198 -2.250 RESID 112 (S): H 8.035 8.035 8.264 -0.229 RESID 113 (W): N 120.576 120.576 124.390 -3.814 RESID 113 (W): HA 4.554 4.554 4.849 -0.295 RESID 113 (W): C 174.599 174.599 176.409 -1.810 RESID 113 (W): CA 56.882 56.882 56.145 0.737 RESID 113 (W): CB 27.360 27.360 27.990 -0.630 RESID 113 (W): H 8.318 8.318 8.674 -0.356 RESID 114 (K): N 123.372 123.372 123.530 -0.158 RESID 114 (K): HA 4.894 4.894 4.676 0.218 RESID 114 (K): C 172.772 172.772 176.160 -3.388 RESID 114 (K): CA 52.948 52.948 54.798 -1.851 RESID 114 (K): CB 34.250 34.250 34.214 0.036 RESID 114 (K): H 8.782 8.782 7.916 0.866 RESID 115 (T): N 120.929 120.929 117.133 3.796 RESID 115 (T): HA 5.226 5.226 4.704 0.522 RESID 115 (T): C 171.778 171.778 174.976 -3.198 RESID 115 (T): CA 59.671 59.671 63.441 -3.770 RESID 115 (T): CB 66.938 66.938 69.077 -2.139 RESID 115 (T): H 8.689 8.689 8.533 0.156 RESID 116 (I): N 131.929 131.929 129.140 2.789 RESID 116 (I): HA 4.184 4.184 4.316 -0.132 RESID 116 (I): C 171.012 171.012 174.768 -3.756 RESID 116 (I): CA 56.357 56.357 60.465 -4.108 RESID 116 (I): CB 34.331 34.331 37.948 -3.617 RESID 116 (I): H 9.470 9.470 9.132 0.338 RESID 117 (E): N 124.514 124.514 127.767 -3.253 RESID 117 (E): HA 4.870 4.870 4.698 0.172 RESID 117 (E): C 173.332 173.332 175.899 -2.567 RESID 117 (E): CA 51.798 51.798 56.113 -4.315 RESID 117 (E): CB 29.693 29.693 29.744 -0.051 RESID 117 (E): H 8.089 8.089 8.640 -0.551 RESID 118 (I): N 125.005 125.005 125.746 -0.741 RESID 118 (I): HA 4.423 4.423 4.650 -0.227 RESID 118 (I): C 171.765 171.765 173.732 -1.967 RESID 118 (I): CA 55.640 55.640 57.811 -2.171 RESID 118 (I): CB 37.429 37.429 39.467 -2.038 RESID 118 (I): H 9.322 9.322 8.326 0.996 RESID 119 (P): HA 4.837 4.837 5.249 -0.412 RESID 119 (P): C 176.780 176.780 178.576 -1.796 RESID 119 (P): CA 59.404 59.404 61.755 -2.351 RESID 119 (P): CB 29.065 29.065 32.879 -3.814 RESID 120 (F): N 124.627 124.627 119.200 5.427 RESID 120 (F): HA 4.994 4.994 4.252 0.742 RESID 120 (F): C 175.402 175.402 176.301 -0.899 RESID 120 (F): CA 59.272 59.272 60.685 -1.413 RESID 120 (F): CB 35.245 35.245 38.206 -2.961 RESID 120 (F): H 8.160 8.160 8.918 -0.758 RESID 121 (S): N 110.551 110.551 112.022 -1.471 RESID 121 (S): HA 4.647 4.647 4.012 0.635 RESID 121 (S): C 173.187 173.187 174.938 -1.751 RESID 121 (S): CA 57.359 57.359 58.258 -0.899 RESID 121 (S): CB 60.639 60.639 62.023 -1.384 RESID 121 (S): H 8.367 8.367 7.806 0.561 RESID 122 (S): N 117.166 117.166 117.181 -0.015 RESID 122 (S): HA 4.946 4.946 4.384 0.562 RESID 122 (S): C 172.296 172.296 173.689 -1.393 RESID 122 (S): CA 57.525 57.525 60.587 -3.062 RESID 122 (S): CB 61.716 61.716 63.782 -2.066 RESID 122 (S): H 8.537 8.537 7.860 0.677 RESID 123 (F): N 119.840 119.840 119.633 0.207 RESID 123 (F): HA 4.647 4.647 4.860 -0.213 RESID 123 (F): C 173.527 173.527 176.320 -2.793 RESID 123 (F): CA 58.778 58.778 58.396 0.382 RESID 123 (F): CB 38.547 38.547 40.304 -1.757 RESID 123 (F): H 7.807 7.807 7.565 0.242 RESID 124 (R): N 120.098 120.098 119.776 0.322 RESID 124 (R): HA 5.341 5.341 4.989 0.352 RESID 124 (R): C 172.631 172.631 174.626 -1.995 RESID 124 (R): CA 51.325 51.325 53.834 -2.509 RESID 124 (R): CB 30.721 30.721 32.800 -2.079 RESID 124 (R): H 9.297 9.297 9.045 0.252 RESID 125 (R): N 126.739 126.739 119.884 6.855 RESID 125 (R): HA 2.962 2.962 3.980 -1.018 RESID 125 (R): C 174.319 174.319 176.537 -2.218 RESID 125 (R): CA 55.036 55.036 56.493 -1.457 RESID 125 (R): CB 27.348 27.348 30.471 -3.123 RESID 125 (R): H 8.611 8.611 8.393 0.218 RESID 126 (R): N 126.556 126.556 121.974 4.582 RESID 126 (R): HA 3.964 3.964 4.242 -0.278 RESID 126 (R): C 174.021 174.021 176.095 -2.074 RESID 126 (R): CA 55.538 55.538 56.132 -0.594 RESID 126 (R): CB 29.739 29.739 29.426 0.313 RESID 126 (R): H 7.917 7.917 8.211 -0.294 RESID 127 (L): N 124.550 124.550 126.995 -2.445 RESID 127 (L): HA 4.654 4.654 4.354 0.300 RESID 127 (L): C 175.775 175.775 177.564 -1.789 RESID 127 (L): CA 53.208 53.208 55.856 -2.648 RESID 127 (L): CB 41.378 41.378 42.160 -0.782 RESID 127 (L): H 8.817 8.817 8.750 0.067 RESID 128 (D): N 116.209 116.209 119.269 -3.060 RESID 128 (D): HA 4.549 4.549 4.545 0.004 RESID 128 (D): C 172.491 172.491 175.459 -2.968 RESID 128 (D): CA 52.492 52.492 55.033 -2.541 RESID 128 (D): CB 36.582 36.582 41.243 -4.661 RESID 128 (D): H 9.072 9.072 8.181 0.891 RESID 129 (Y): N 119.329 119.329 119.658 -0.329 RESID 129 (Y): HA 4.353 4.353 4.726 -0.373 RESID 129 (Y): C 169.992 169.992 173.606 -3.614 RESID 129 (Y): CA 56.345 56.345 57.537 -1.192 RESID 129 (Y): CB 38.447 38.447 40.024 -1.577 RESID 129 (Y): H 7.002 7.002 7.480 -0.478 RESID 130 (Q): N 121.469 121.469 126.048 -4.579 RESID 130 (Q): HA 3.909 3.909 4.569 -0.660 RESID 130 (Q): C 170.223 170.223 173.283 -3.060 RESID 130 (Q): CA 49.789 49.789 52.495 -2.706 RESID 130 (Q): CB 29.625 29.625 31.134 -1.508 RESID 130 (Q): H 6.288 6.288 8.215 -1.927 RESID 132 (P): HA 4.410 4.410 4.330 0.080 RESID 132 (P): C 175.720 175.720 177.447 -1.727 RESID 132 (P): CA 62.073 62.073 63.987 -1.914 RESID 132 (P): CB 29.115 29.115 32.131 -3.016 RESID 133 (G): N 104.558 104.558 110.113 -5.555 RESID 133 (G): C 171.229 171.229 172.869 -1.640 RESID 133 (G): CA 42.515 42.515 43.891 -1.375 RESID 133 (G): H 8.298 8.298 8.640 -0.342 RESID 134 (Q): N 116.684 116.684 120.460 -3.776 RESID 134 (Q): HA 4.367 4.367 4.495 -0.128 RESID 134 (Q): C 172.815 172.815 175.196 -2.381 RESID 134 (Q): CA 53.804 53.804 54.094 -0.290 RESID 134 (Q): CB 24.866 24.866 29.435 -4.569 RESID 134 (Q): H 7.273 7.273 7.377 -0.104 RESID 135 (D): N 118.688 118.688 122.588 -3.900 RESID 135 (D): HA 4.362 4.362 4.609 -0.247 RESID 135 (D): C 174.301 174.301 175.456 -1.155 RESID 135 (D): CA 51.810 51.810 54.458 -2.648 RESID 135 (D): CB 36.904 36.904 41.728 -4.824 RESID 135 (D): H 8.844 8.844 8.383 0.461 RESID 136 (M): N 114.721 114.721 122.828 -8.107 RESID 136 (M): HA 4.035 4.035 4.750 -0.715 RESID 136 (M): C 174.252 174.252 176.555 -2.303 RESID 136 (M): CA 54.461 54.461 54.483 -0.022 RESID 136 (M): CB 29.439 29.439 32.462 -3.023 RESID 136 (M): H 7.585 7.585 8.395 -0.810 RESID 137 (S): N 118.130 118.130 115.686 2.444 RESID 137 (S): HA 4.392 4.392 4.399 -0.007 RESID 137 (S): C 174.811 174.811 175.875 -1.064 RESID 137 (S): CA 57.841 57.841 59.470 -1.629 RESID 137 (S): CB 62.369 62.369 63.397 -1.028 RESID 137 (S): H 9.140 9.140 9.131 0.009 RESID 138 (G): N 114.534 114.534 109.057 5.477 RESID 138 (G): C 170.903 170.903 174.349 -3.446 RESID 138 (G): CA 44.197 44.197 45.387 -1.190 RESID 138 (G): H 10.549 10.549 8.672 1.877 RESID 139 (T): N 112.564 112.564 113.953 -1.389 RESID 139 (T): HA 4.538 4.538 4.393 0.145 RESID 139 (T): C 168.086 168.086 172.476 -4.390 RESID 139 (T): CA 57.132 57.132 60.552 -3.420 RESID 139 (T): CB 68.854 68.854 70.613 -1.759 RESID 139 (T): H 8.504 8.504 7.412 1.092 RESID 140 (L): N 129.971 129.971 120.296 9.675 RESID 140 (L): HA 3.771 3.771 4.165 -0.394 RESID 140 (L): C 172.175 172.175 175.390 -3.215 RESID 140 (L): CA 51.335 51.335 53.522 -2.187 RESID 140 (L): CB 35.872 35.872 41.533 -5.661 RESID 140 (L): H 7.900 7.900 7.560 0.340 RESID 141 (D): N 132.200 132.200 125.598 6.602 RESID 141 (D): HA 4.704 4.704 4.674 0.030 RESID 141 (D): C 172.137 172.137 176.062 -3.925 RESID 141 (D): CA 51.692 51.692 53.682 -1.990 RESID 141 (D): CB 38.561 38.561 41.587 -3.026 RESID 141 (D): H 9.101 9.101 8.688 0.413 RESID 142 (L): N 122.667 122.667 124.736 -2.069 RESID 142 (L): HA 3.740 3.740 3.615 0.125 RESID 142 (L): CA 53.747 53.747 56.703 -2.956 RESID 142 (L): CB 39.898 39.898 41.452 -1.554 RESID 142 (L): H 7.799 7.799 8.367 -0.568 RESID 143 (D): N 112.789 112.789 117.462 -4.673 RESID 143 (D): HA 4.916 4.916 4.265 0.651 RESID 143 (D): C 173.547 173.547 176.395 -2.848 RESID 143 (D): CA 51.101 51.101 56.505 -5.404 RESID 143 (D): CB 37.298 37.298 40.800 -3.502 RESID 143 (D): H 8.473 8.473 8.193 0.280 RESID 144 (N): N 120.743 120.743 114.706 6.037 RESID 144 (N): HA 5.079 5.079 4.814 0.265 RESID 144 (N): C 171.278 171.278 173.545 -2.267 RESID 144 (N): CA 49.474 49.474 51.926 -2.452 RESID 144 (N): CB 38.179 38.179 39.405 -1.226 RESID 144 (N): H 7.867 7.867 7.557 0.310 RESID 145 (I): N 122.844 122.844 120.894 1.950 RESID 145 (I): HA 3.840 3.840 4.531 -0.691 RESID 145 (I): C 172.420 172.420 175.095 -2.675 RESID 145 (I): CA 57.861 57.861 59.947 -2.086 RESID 145 (I): CB 33.407 33.407 37.376 -3.969 RESID 145 (I): H 8.770 8.770 8.257 0.513 RESID 146 (D): N 125.428 125.428 126.776 -1.348 RESID 146 (D): HA 4.653 4.653 4.689 -0.036 RESID 146 (D): C 172.931 172.931 175.502 -2.571 RESID 146 (D): CA 53.352 53.352 55.175 -1.823 RESID 146 (D): CB 43.912 43.912 43.893 0.019 RESID 146 (D): H 9.355 9.355 9.043 0.312 RESID 147 (S): N 108.442 108.442 111.577 -3.135 RESID 147 (S): HA 5.054 5.054 4.877 0.177 RESID 147 (S): C 169.957 169.957 172.420 -2.463 RESID 147 (S): CA 54.584 54.584 57.803 -3.219 RESID 147 (S): CB 62.518 62.518 66.066 -3.548 RESID 147 (S): H 7.927 7.927 7.660 0.267 RESID 148 (I): N 110.150 110.150 114.738 -4.588 RESID 148 (I): HA 5.649 5.649 5.305 0.344 RESID 148 (I): C 171.932 171.932 173.825 -1.893 RESID 148 (I): CA 56.622 56.622 59.420 -2.799 RESID 148 (I): CB 38.713 38.713 42.287 -3.574 RESID 148 (I): H 8.043 8.043 8.931 -0.888 RESID 149 (H): N 118.612 118.612 121.596 -2.984 RESID 149 (H): HA 6.490 6.490 5.315 1.175 RESID 149 (H): C 174.287 174.287 174.087 0.200 RESID 149 (H): CA 51.902 51.902 55.499 -3.597 RESID 149 (H): CB 33.959 33.959 34.432 -0.473 RESID 149 (H): H 9.331 9.331 9.490 -0.159 RESID 150 (F): N 117.037 117.037 125.540 -8.503 RESID 150 (F): HA 5.530 5.530 4.644 0.886 RESID 150 (F): C 172.808 172.808 174.136 -1.328 RESID 150 (F): CA 56.503 56.503 58.977 -2.474 RESID 150 (F): CB 39.280 39.280 40.065 -0.785 RESID 150 (F): H 8.788 8.788 8.374 0.414 RESID 151 (M): N 119.781 119.781 124.249 -4.468 RESID 151 (M): HA 4.664 4.664 4.501 0.163 RESID 151 (M): C 170.282 170.282 173.890 -3.608 RESID 151 (M): CA 52.146 52.146 53.273 -1.127 RESID 151 (M): CB 34.947 34.947 36.578 -1.631 RESID 151 (M): H 9.761 9.761 7.397 2.364 RESID 152 (Y): N 117.149 117.149 119.826 -2.677 RESID 152 (Y): HA 4.076 4.076 4.210 -0.134 RESID 152 (Y): C 171.554 171.554 174.390 -2.836 RESID 152 (Y): CA 55.345 55.345 57.680 -2.335 RESID 152 (Y): CB 36.904 36.904 37.716 -0.812 RESID 152 (Y): H 6.275 6.275 8.131 -1.856 RESID 153 (A): N 121.523 121.523 124.217 -2.694 RESID 153 (A): HA 4.163 4.163 4.461 -0.298 RESID 153 (A): C 173.777 173.777 175.228 -1.451 RESID 153 (A): CA 49.185 49.185 52.207 -3.022 RESID 153 (A): CB 19.965 19.965 19.912 0.053 RESID 153 (A): H 10.019 10.019 8.687 1.332 RESID 154 (N): N 114.643 114.643 115.600 -0.957 RESID 154 (N): HA 5.184 5.184 4.853 0.331 RESID 154 (N): C 173.267 173.267 174.119 -0.852 RESID 154 (N): CA 49.915 49.915 52.993 -3.078 RESID 154 (N): CB 36.713 36.713 40.499 -3.786 RESID 154 (N): H 8.141 8.141 7.980 0.161 RESID 156 (K): N 119.099 119.099 120.936 -1.837 RESID 156 (K): HA 4.738 4.738 4.256 0.482 RESID 156 (K): C 173.965 173.965 175.994 -2.029 RESID 156 (K): CA 53.872 53.872 55.859 -1.987 RESID 156 (K): CB 30.426 30.426 33.032 -2.606 RESID 156 (K): H 8.298 8.298 7.807 0.491 RESID 157 (S): N 115.584 115.584 117.563 -1.979 RESID 157 (S): HA 5.055 5.055 4.490 0.565 RESID 157 (S): C 169.925 169.925 174.052 -4.127 RESID 157 (S): CA 55.617 55.617 58.539 -2.922 RESID 157 (S): CB 63.180 63.180 63.717 -0.537 RESID 157 (S): H 8.240 8.240 8.319 -0.079 RESID 158 (G): N 108.219 108.219 112.779 -4.560 RESID 158 (G): C 168.322 168.322 171.125 -2.803 RESID 158 (G): CA 43.565 43.565 45.297 -1.732 RESID 158 (G): H 6.942 6.942 8.573 -1.631 RESID 159 (K): N 116.608 116.608 118.197 -1.589 RESID 159 (K): HA 5.521 5.521 5.496 0.025 RESID 159 (K): C 172.966 172.966 174.801 -1.835 RESID 159 (K): CA 53.141 53.141 55.094 -1.953 RESID 159 (K): CB 34.705 34.705 36.580 -1.875 RESID 159 (K): H 7.925 7.925 7.925 0.000 RESID 160 (F): N 121.804 121.804 117.665 4.139 RESID 160 (F): HA 5.525 5.525 5.492 0.033 RESID 160 (F): C 168.125 168.125 174.104 -5.979 RESID 160 (F): CA 53.315 53.315 56.707 -3.392 RESID 160 (F): CB 39.051 39.051 43.844 -4.793 RESID 160 (F): H 8.834 8.834 9.190 -0.356 RESID 161 (V): N 119.787 119.787 119.244 0.543 RESID 161 (V): HA 5.378 5.378 5.053 0.325 RESID 161 (V): C 170.736 170.736 174.080 -3.344 RESID 161 (V): CA 56.656 56.656 60.858 -4.202 RESID 161 (V): CB 31.937 31.937 36.420 -4.483 RESID 161 (V): H 9.277 9.277 8.425 0.852 RESID 162 (V): N 121.357 121.357 122.205 -0.848 RESID 162 (V): HA 5.967 5.967 5.243 0.724 RESID 162 (V): C 170.928 170.928 173.483 -2.555 RESID 162 (V): CA 55.686 55.686 59.377 -3.692 RESID 162 (V): CB 33.842 33.842 36.013 -2.171 RESID 162 (V): H 8.453 8.453 9.097 -0.644 RESID 163 (D): N 119.088 119.088 120.319 -1.231 RESID 163 (D): HA 5.579 5.579 5.128 0.451 RESID 163 (D): C 172.563 172.563 175.065 -2.502 RESID 163 (D): CA 49.482 49.482 51.678 -2.196 RESID 163 (D): CB 42.463 42.463 45.056 -2.593 RESID 163 (D): H 9.233 9.233 7.903 1.330 RESID 164 (N): N 117.316 117.316 115.121 2.195 RESID 164 (N): HA 4.649 4.649 4.418 0.231 RESID 164 (N): C 170.940 170.940 174.498 -3.558 RESID 164 (N): CA 52.672 52.672 53.827 -1.155 RESID 164 (N): CB 35.395 35.395 37.159 -1.764 RESID 164 (N): H 9.864 9.864 8.499 1.365 RESID 165 (I): N 118.660 118.660 119.895 -1.235 RESID 165 (I): HA 5.439 5.439 4.662 0.777 RESID 165 (I): C 173.336 173.336 175.769 -2.433 RESID 165 (I): CA 59.155 59.155 62.039 -2.884 RESID 165 (I): CB 35.187 35.187 37.950 -2.763 RESID 165 (I): H 8.716 8.716 8.120 0.596 RESID 166 (K): N 127.896 127.896 125.878 2.018 RESID 166 (K): HA 5.178 5.178 5.055 0.123 RESID 166 (K): C 170.453 170.453 174.824 -4.371 RESID 166 (K): CA 52.524 52.524 54.572 -2.048 RESID 166 (K): CB 35.246 35.246 37.475 -2.229 RESID 166 (K): H 9.921 9.921 9.055 0.866 RESID 167 (L): N 120.747 120.747 120.591 0.156 RESID 167 (L): HA 4.836 4.836 5.016 -0.180 RESID 167 (L): C 173.703 173.703 175.782 -2.079 RESID 167 (L): CA 50.579 50.579 53.560 -2.981 RESID 167 (L): CB 40.711 40.711 43.616 -2.905 RESID 167 (L): H 8.552 8.552 8.591 -0.039 RESID 168 (I): N 116.914 116.914 119.962 -3.048 RESID 168 (I): HA 4.989 4.989 5.077 -0.088 RESID 168 (I): C 173.923 173.923 176.761 -2.838 RESID 168 (I): CA 57.376 57.376 58.481 -1.105 RESID 168 (I): CB 38.938 38.938 40.307 -1.369 RESID 168 (I): H 8.523 8.523 9.001 -0.478 RESID 169 (G): N 114.527 114.527 112.366 2.161 RESID 169 (G): C 169.252 169.252 173.177 -3.925 RESID 169 (G): CA 42.925 42.925 43.992 -1.067 RESID 169 (G): H 8.942 8.942 8.918 0.024 RESID 170 (A): N 123.678 123.678 120.511 3.167 RESID 170 (A): HA 4.424 4.424 4.244 0.180 RESID 170 (A): C 174.985 174.985 177.280 -2.295 RESID 170 (A): CA 49.344 49.344 52.205 -2.861 RESID 170 (A): CB 17.087 17.087 19.454 -2.368 RESID 170 (A): H 8.321 8.321 8.267 0.054 RESID 171 (L): N 122.139 122.139 121.921 0.218 RESID 171 (L): HA 4.405 4.405 4.712 -0.307 RESID 171 (L): C 174.478 174.478 175.783 -1.305 RESID 171 (L): CA 52.634 52.634 54.948 -2.314 RESID 171 (L): CB 40.111 40.111 41.866 -1.755 RESID 171 (L): H 8.182 8.182 8.334 -0.152 N HA C CA CB H RESID 3 (S): 0.970 ----- -0.914 ----- ----- -0.675 RESID 6 (G): 0.444 ----- -2.706 -1.738 ----- -0.101 RESID 7 (E): -3.602 -0.102 -2.014 -2.349 -2.328 0.143 RESID 8 (K): 1.648 0.011 -2.475 -2.070 -2.694 -0.418 RESID 9 (M): 2.286 0.189 -2.293 -3.713 -4.579 0.304 RESID 10 (L): 3.191 0.308 -1.254 -2.716 -2.677 1.058 RESID 11 (D): 0.074 0.120 -3.035 -0.294 -2.937 0.476 RESID 12 (D): -0.607 -0.002 -1.189 -2.182 -3.197 -0.604 RESID 13 (F): 1.036 -0.001 -3.024 -0.098 -4.345 1.224 RESID 14 (E): -4.174 0.534 -2.042 -5.039 -4.382 -0.195 RESID 15 (G): 1.460 ----- -2.121 -2.957 ----- 0.289 RESID 16 (V): 0.258 -0.067 -2.706 -2.561 -3.171 0.002 RESID 17 (L): -3.271 0.259 -2.384 -2.459 -3.192 -0.151 RESID 18 (N): 3.476 0.379 -3.882 -2.317 -1.591 1.087 RESID 19 (W): -0.816 0.034 -2.686 -1.871 -2.373 -0.837 RESID 20 (G): 3.093 ----- -1.209 -3.792 ----- 0.651 RESID 21 (S): -0.468 0.104 -3.118 -1.222 -3.119 0.637 RESID 22 (Y): -2.027 0.321 -2.278 -3.533 -1.968 0.254 RESID 23 (S): -5.868 -0.352 -2.993 -1.544 -3.804 0.028 RESID 24 (G): -3.056 ----- -2.605 -2.449 ----- -0.581 RESID 25 (E): -3.265 0.207 -3.290 -2.986 -3.186 0.050 RESID 26 (G): 4.011 ----- -2.092 -1.712 ----- -0.104 RESID 27 (A): 0.442 0.553 -1.373 -2.437 -2.810 -0.095 RESID 28 (K): -0.622 0.265 -3.550 -2.533 -2.499 0.285 RESID 29 (V): -2.026 0.898 -5.356 -3.340 -3.292 -0.050 RESID 30 (S): -1.452 0.229 -3.237 -3.373 -1.596 -0.246 RESID 31 (T): -5.789 0.712 -2.718 -4.488 0.285 -0.191 RESID 32 (K): -5.348 0.088 -2.835 -1.193 -1.486 -0.464 RESID 33 (I): 0.975 0.544 -3.177 -3.454 -3.216 0.070 RESID 34 (V): -1.966 0.321 -2.418 -3.052 -0.690 0.233 RESID 35 (S): -0.150 -0.101 ----- -0.637 -2.984 -0.086 RESID 36 (G): 3.110 ----- -3.086 -3.328 ----- 0.932 RESID 37 (K): 11.018 -0.893 -2.000 -2.946 -3.413 -0.195 RESID 38 (T): -1.868 -0.111 -2.184 -4.492 -2.678 -0.648 RESID 40 (N): 6.967 0.570 -1.064 -2.105 -2.992 2.193 RESID 41 (G): 4.942 ----- -5.446 -1.542 ----- 0.950 RESID 42 (M): 0.146 -0.055 -2.195 -2.854 -2.836 -0.831 RESID 43 (E): 2.002 -0.246 -1.474 -2.559 -3.393 0.265 RESID 44 (V): 4.977 -0.553 -1.979 -1.356 -5.790 -0.166 RESID 45 (S): -4.222 -0.428 -2.761 -3.871 -3.374 -0.320 RESID 46 (Y): 2.509 0.131 -3.699 -4.996 -6.414 -0.904 RESID 47 (T): 0.076 0.365 -2.013 -3.390 -1.207 0.585 RESID 48 (G): 1.022 ----- -1.447 -1.441 ----- -0.158 RESID 49 (T): -2.847 0.590 -1.786 -1.681 -2.193 1.642 RESID 51 (D): -2.809 0.240 -3.851 -1.547 -2.471 0.398 RESID 52 (G): -0.648 ----- -3.286 -1.966 ----- -0.242 RESID 53 (Y): -1.488 -0.279 -3.700 -3.919 -1.234 -0.951 RESID 54 (W): -6.683 -0.231 -4.157 -3.434 -2.819 -1.636 RESID 55 (G): -3.345 ----- -3.312 -1.327 ----- -0.078 RESID 56 (T): -1.896 1.051 -2.933 -3.490 -1.698 1.172 RESID 57 (V): -2.988 0.673 -4.649 -4.641 -2.883 0.538 RESID 58 (Y): 6.333 0.175 -0.938 -4.875 -6.463 -0.182 RESID 59 (S): 2.358 -0.151 -2.165 -1.020 -4.023 0.288 RESID 60 (L): -2.291 -0.221 -2.471 -1.912 -2.124 -0.644 RESID 61 (P): ----- 0.174 -2.555 -2.378 -3.027 ----- RESID 62 (D): -3.528 -0.038 -3.003 -3.235 -3.479 -0.865 RESID 63 (G): 2.665 ----- -3.082 -1.861 ----- -0.359 RESID 64 (D): -6.304 0.232 -1.531 -2.871 -3.795 -0.797 RESID 65 (W): 11.039 0.162 -2.784 -3.474 -1.194 1.915 RESID 66 (S): -3.820 0.056 ----- -2.148 -1.813 0.199 RESID 70 (K): -0.044 -0.800 -4.964 -3.936 -1.869 0.239 RESID 71 (I): -2.753 0.603 -5.046 -4.885 -0.978 -0.975 RESID 72 (S): 2.977 0.872 -2.634 -3.909 -0.859 0.819 RESID 73 (F): -3.464 -0.139 -3.447 -0.808 -3.046 0.342 RESID 74 (D): -0.724 0.725 -0.777 -3.257 -0.666 0.638 RESID 75 (I): -3.032 0.874 -1.999 -1.629 -0.806 1.755 RESID 76 (K): -0.522 -0.470 -2.798 -0.831 -3.926 -0.636 RESID 77 (S): 2.181 0.648 -0.868 -3.700 -1.828 0.421 RESID 78 (V): -6.232 0.080 -1.502 -0.163 -2.599 -0.247 RESID 79 (D): 0.181 0.296 -2.562 -2.820 -1.657 0.356 RESID 80 (G): 1.763 ----- -2.310 -1.757 ----- -0.032 RESID 81 (S): -0.025 -0.045 -0.710 -2.033 -3.654 -0.221 RESID 82 (A): 3.730 0.470 -2.398 -2.344 -3.102 0.152 RESID 83 (N): -3.518 -0.051 -4.137 -2.023 -2.981 -0.176 RESID 84 (E): 6.182 0.066 -3.206 -0.946 -2.985 -0.532 RESID 85 (I): 5.345 0.108 -2.195 -1.324 -1.918 0.100 RESID 86 (R): -6.432 0.600 -3.111 -0.886 1.786 1.053 RESID 87 (F): 5.133 1.050 ----- -3.178 -0.499 1.831 RESID 88 (M): 9.666 0.173 -3.687 -3.390 -0.129 -0.527 RESID 89 (I): 2.017 -0.731 -2.909 -1.944 -4.257 -0.135 RESID 90 (A): 0.924 0.098 -0.163 -2.833 -3.614 -0.515 RESID 91 (E): -2.272 -0.302 -2.862 -1.827 -2.702 -0.298 RESID 92 (K): -5.029 0.066 -2.249 -2.223 -2.507 -0.599 RESID 93 (S): -2.476 -0.114 -0.846 -4.825 -1.971 -0.716 RESID 94 (I): -1.156 0.129 -2.066 -1.599 -2.122 0.533 RESID 95 (N): -2.257 0.293 -2.201 -3.533 -1.954 0.244 RESID 96 (G): 0.269 ----- -3.160 -2.295 ----- -0.793 RESID 97 (V): -0.486 0.017 -2.612 -2.300 -3.053 0.081 RESID 98 (G): -0.804 ----- -3.378 -2.560 ----- 0.020 RESID 99 (D): -3.592 -0.159 -3.968 -2.903 -3.483 0.528 RESID 100 (G): 2.927 ----- -5.574 -5.228 ----- -0.518 RESID 101 (E): 1.331 -0.118 -0.333 0.042 -2.490 0.829 RESID 102 (H): 5.502 0.031 0.166 -1.614 0.950 1.117 RESID 103 (W): 1.947 -0.419 -1.411 -1.652 -4.273 -0.160 RESID 104 (V): -0.808 0.867 -0.938 -1.838 -0.358 0.923 RESID 105 (Y): 1.339 0.238 -3.593 -1.050 0.391 0.400 RESID 106 (S): 8.233 -0.065 -2.956 -0.962 -3.018 -0.981 RESID 107 (I): -0.528 0.029 -2.208 -3.554 -2.169 -0.001 RESID 108 (T): 2.281 0.185 -2.310 -2.004 -2.693 0.346 RESID 109 (P): ----- -0.387 -4.022 -3.068 -3.532 ----- RESID 110 (D): 7.083 0.286 -2.919 -2.845 -1.545 0.685 RESID 111 (S): -1.998 -0.348 ----- -1.857 -2.335 -0.076 RESID 112 (S): 0.547 0.189 -2.829 -3.165 -2.250 -0.229 RESID 113 (W): -3.814 -0.295 -1.810 0.737 -0.630 -0.356 RESID 114 (K): -0.158 0.218 -3.388 -1.851 0.036 0.866 RESID 115 (T): 3.796 0.522 -3.198 -3.770 -2.139 0.156 RESID 116 (I): 2.789 -0.132 -3.756 -4.108 -3.617 0.338 RESID 117 (E): -3.253 0.172 -2.567 -4.315 -0.051 -0.551 RESID 118 (I): -0.741 -0.227 -1.967 -2.171 -2.038 0.996 RESID 119 (P): ----- -0.412 -1.796 -2.351 -3.814 ----- RESID 120 (F): 5.427 0.742 -0.899 -1.413 -2.961 -0.758 RESID 121 (S): -1.471 0.635 -1.751 -0.899 -1.384 0.561 RESID 122 (S): -0.015 0.562 -1.393 -3.062 -2.066 0.677 RESID 123 (F): 0.207 -0.213 -2.793 0.382 -1.757 0.242 RESID 124 (R): 0.322 0.352 -1.995 -2.509 -2.079 0.252 RESID 125 (R): 6.855 -1.018 -2.218 -1.457 -3.123 0.218 RESID 126 (R): 4.582 -0.278 -2.074 -0.594 0.313 -0.294 RESID 127 (L): -2.445 0.300 -1.789 -2.648 -0.782 0.067 RESID 128 (D): -3.060 0.004 -2.968 -2.541 -4.661 0.891 RESID 129 (Y): -0.329 -0.373 -3.614 -1.192 -1.577 -0.478 RESID 130 (Q): -4.579 -0.660 -3.060 -2.706 -1.508 -1.927 RESID 132 (P): ----- 0.080 -1.727 -1.914 -3.016 ----- RESID 133 (G): -5.555 ----- -1.640 -1.375 ----- -0.342 RESID 134 (Q): -3.776 -0.128 -2.381 -0.290 -4.569 -0.104 RESID 135 (D): -3.900 -0.247 -1.155 -2.648 -4.824 0.461 RESID 136 (M): -8.107 -0.715 -2.303 -0.022 -3.023 -0.810 RESID 137 (S): 2.444 -0.007 -1.064 -1.629 -1.028 0.009 RESID 138 (G): 5.477 ----- -3.446 -1.190 ----- 1.877 RESID 139 (T): -1.389 0.145 -4.390 -3.420 -1.759 1.092 RESID 140 (L): 9.675 -0.394 -3.215 -2.187 -5.661 0.340 RESID 141 (D): 6.602 0.030 -3.925 -1.990 -3.026 0.413 RESID 142 (L): -2.069 0.125 ----- -2.956 -1.554 -0.568 RESID 143 (D): -4.673 0.651 -2.848 -5.404 -3.502 0.280 RESID 144 (N): 6.037 0.265 -2.267 -2.452 -1.226 0.310 RESID 145 (I): 1.950 -0.691 -2.675 -2.086 -3.969 0.513 RESID 146 (D): -1.348 -0.036 -2.571 -1.823 0.019 0.312 RESID 147 (S): -3.135 0.177 -2.463 -3.219 -3.548 0.267 RESID 148 (I): -4.588 0.344 -1.893 -2.799 -3.574 -0.888 RESID 149 (H): -2.984 1.175 0.200 -3.597 -0.473 -0.159 RESID 150 (F): -8.503 0.886 -1.328 -2.474 -0.785 0.414 RESID 151 (M): -4.468 0.163 -3.608 -1.127 -1.631 2.364 RESID 152 (Y): -2.677 -0.134 -2.836 -2.335 -0.812 -1.856 RESID 153 (A): -2.694 -0.298 -1.451 -3.022 0.053 1.332 RESID 154 (N): -0.957 0.331 -0.852 -3.078 -3.786 0.161 RESID 156 (K): -1.837 0.482 -2.029 -1.987 -2.606 0.491 RESID 157 (S): -1.979 0.565 -4.127 -2.922 -0.537 -0.079 RESID 158 (G): -4.560 ----- -2.803 -1.732 ----- -1.631 RESID 159 (K): -1.589 0.025 -1.835 -1.953 -1.875 0.000 RESID 160 (F): 4.139 0.033 -5.979 -3.392 -4.793 -0.356 RESID 161 (V): 0.543 0.325 -3.344 -4.202 -4.483 0.852 RESID 162 (V): -0.848 0.724 -2.555 -3.692 -2.171 -0.644 RESID 163 (D): -1.231 0.451 -2.502 -2.196 -2.593 1.330 RESID 164 (N): 2.195 0.231 -3.558 -1.155 -1.764 1.365 RESID 165 (I): -1.235 0.777 -2.433 -2.884 -2.763 0.596 RESID 166 (K): 2.018 0.123 -4.371 -2.048 -2.229 0.866 RESID 167 (L): 0.156 -0.180 -2.079 -2.981 -2.905 -0.039 RESID 168 (I): -3.048 -0.088 -2.838 -1.105 -1.369 -0.478 RESID 169 (G): 2.161 ----- -3.925 -1.067 ----- 0.024 RESID 170 (A): 3.167 0.180 -2.295 -2.861 -2.368 0.054 RESID 171 (L): 0.218 -0.307 -1.305 -2.314 -1.755 -0.152 DATA CS_STAT_INFO N RMS: 3.775 ppm Count: 157 Average Difference: 0.104 +/- 3.785 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 179 Average Difference: -0.108 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 2.796 ppm Count: 156 Average Difference: 2.569 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 2.697 ppm Count: 160 Average Difference: 2.425 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 2.799 ppm Count: 141 Average Difference: 2.406 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 157 Average Difference: -0.119 +/- 0.737 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 123.142 -4.094 RESID 2 (A): HA 4.284 4.284 4.436 -0.152 RESID 2 (A): C 174.144 174.144 177.276 -3.132 RESID 2 (A): CA 48.383 48.383 52.353 -3.970 RESID 2 (A): CB 19.829 19.829 18.355 1.474 RESID 2 (A): H 9.577 9.577 8.318 1.259 RESID 3 (S): N 114.278 114.278 116.167 -1.889 RESID 3 (S): C 173.040 173.040 174.425 -1.385 RESID 3 (S): H 8.152 8.152 7.910 0.242 RESID 6 (G): N 112.362 112.362 112.621 -0.259 RESID 6 (G): C 170.686 170.686 173.104 -2.418 RESID 6 (G): CA 43.313 43.313 45.025 -1.712 RESID 6 (G): H 8.750 8.750 8.884 -0.134 RESID 7 (E): N 117.722 117.722 116.931 0.791 RESID 7 (E): HA 5.429 5.429 4.715 0.714 RESID 7 (E): C 172.744 172.744 174.492 -1.748 RESID 7 (E): CA 52.248 52.248 54.766 -2.518 RESID 7 (E): CB 31.170 31.170 32.693 -1.523 RESID 7 (E): H 8.078 8.078 7.539 0.539 RESID 8 (K): N 122.832 122.832 122.817 0.015 RESID 8 (K): HA 4.539 4.539 4.556 -0.017 RESID 8 (K): C 171.963 171.963 174.913 -2.950 RESID 8 (K): CA 52.565 52.565 54.777 -2.212 RESID 8 (K): CB 33.185 33.185 35.843 -2.658 RESID 8 (K): H 8.434 8.434 8.419 0.015 RESID 9 (M): N 128.562 128.562 126.267 2.295 RESID 9 (M): HA 4.536 4.536 4.309 0.227 RESID 9 (M): C 172.911 172.911 175.658 -2.747 RESID 9 (M): CA 53.012 53.012 56.818 -3.805 RESID 9 (M): CB 28.376 28.376 32.961 -4.585 RESID 9 (M): H 8.984 8.984 8.847 0.137 RESID 10 (L): N 129.881 129.881 127.995 1.886 RESID 10 (L): HA 4.664 4.664 4.480 0.184 RESID 10 (L): C 174.887 174.887 177.426 -2.539 RESID 10 (L): CA 53.213 53.213 55.912 -2.699 RESID 10 (L): CB 40.399 40.399 42.962 -2.563 RESID 10 (L): H 9.751 9.751 9.010 0.741 RESID 11 (D): N 115.516 115.516 116.300 -0.784 RESID 11 (D): HA 4.723 4.723 4.888 -0.165 RESID 11 (D): C 170.836 170.836 173.883 -3.047 RESID 11 (D): CA 53.583 53.583 53.535 0.048 RESID 11 (D): CB 40.219 40.219 44.286 -4.067 RESID 11 (D): H 8.110 8.110 7.865 0.245 RESID 12 (D): N 124.144 124.144 119.694 4.450 RESID 12 (D): HA 4.851 4.851 4.696 0.155 RESID 12 (D): C 175.055 175.055 175.817 -0.762 RESID 12 (D): CA 50.310 50.310 53.754 -3.444 RESID 12 (D): CB 38.195 38.195 41.645 -3.450 RESID 12 (D): H 8.053 8.053 8.613 -0.560 RESID 13 (F): N 117.584 117.584 114.054 3.530 RESID 13 (F): HA 4.272 4.272 4.361 -0.089 RESID 13 (F): C 171.960 171.960 175.351 -3.391 RESID 13 (F): CA 58.913 58.913 59.158 -0.245 RESID 13 (F): CB 32.175 32.175 36.317 -4.142 RESID 13 (F): H 9.327 9.327 8.480 0.847 RESID 14 (E): N 113.122 113.122 117.250 -4.128 RESID 14 (E): HA 5.049 5.049 4.557 0.492 RESID 14 (E): C 175.300 175.300 177.814 -2.514 RESID 14 (E): CA 51.981 51.981 57.189 -5.208 RESID 14 (E): CB 24.994 24.994 30.107 -5.113 RESID 14 (E): H 8.165 8.165 8.473 -0.308 RESID 15 (G): N 110.108 110.108 108.933 1.175 RESID 15 (G): C 171.609 171.609 174.253 -2.644 RESID 15 (G): CA 41.854 41.854 44.558 -2.704 RESID 15 (G): H 8.117 8.117 7.906 0.211 RESID 16 (V): N 121.792 121.792 121.373 0.419 RESID 16 (V): HA 4.271 4.271 4.041 0.230 RESID 16 (V): C 173.203 173.203 175.678 -2.475 RESID 16 (V): CA 59.283 59.283 62.058 -2.775 RESID 16 (V): CB 30.201 30.201 32.625 -2.424 RESID 16 (V): H 8.190 8.190 8.061 0.129 RESID 17 (L): N 124.682 124.682 128.295 -3.613 RESID 17 (L): HA 4.898 4.898 4.439 0.459 RESID 17 (L): C 174.685 174.685 176.624 -1.939 RESID 17 (L): CA 52.798 52.798 55.209 -2.411 RESID 17 (L): CB 39.136 39.136 42.105 -2.969 RESID 17 (L): H 8.500 8.500 8.558 -0.058 RESID 18 (N): N 127.589 127.589 123.958 3.631 RESID 18 (N): HA 5.147 5.147 4.486 0.661 RESID 18 (N): C 171.583 171.583 173.582 -1.999 RESID 18 (N): CA 50.977 50.977 51.897 -0.920 RESID 18 (N): CB 37.143 37.143 37.904 -0.761 RESID 18 (N): H 9.956 9.956 8.142 1.814 RESID 19 (W): N 119.913 119.913 118.621 1.292 RESID 19 (W): HA 5.058 5.058 4.885 0.173 RESID 19 (W): C 174.918 174.918 176.980 -2.062 RESID 19 (W): CA 55.376 55.376 55.559 -0.183 RESID 19 (W): CB 27.400 27.400 31.610 -4.210 RESID 19 (W): H 7.057 7.057 6.989 0.068 RESID 20 (G): N 112.934 112.934 109.611 3.323 RESID 20 (G): C 171.436 171.436 173.543 -2.107 RESID 20 (G): CA 40.940 40.940 45.047 -4.106 RESID 20 (G): H 9.622 9.622 9.009 0.613 RESID 21 (S): N 114.752 114.752 115.989 -1.237 RESID 21 (S): HA 5.686 5.686 5.198 0.488 RESID 21 (S): C 170.314 170.314 173.293 -2.979 RESID 21 (S): CA 55.911 55.911 57.165 -1.254 RESID 21 (S): CB 64.070 64.070 67.262 -3.192 RESID 21 (S): H 8.899 8.899 8.218 0.681 RESID 22 (Y): N 118.001 118.001 118.738 -0.737 RESID 22 (Y): HA 5.300 5.300 4.945 0.355 RESID 22 (Y): C 170.760 170.760 172.952 -2.192 RESID 22 (Y): CA 53.650 53.650 57.334 -3.684 RESID 22 (Y): CB 37.824 37.824 40.071 -2.247 RESID 22 (Y): H 8.807 8.807 8.209 0.598 RESID 23 (S): N 109.826 109.826 115.461 -5.635 RESID 23 (S): HA 4.912 4.912 5.513 -0.601 RESID 23 (S): C 169.918 169.918 173.003 -3.085 RESID 23 (S): CA 55.664 55.664 57.084 -1.420 RESID 23 (S): CB 62.361 62.361 67.334 -4.973 RESID 23 (S): H 8.435 8.435 8.437 -0.002 RESID 24 (G): N 103.788 103.788 106.922 -3.134 RESID 24 (G): C 170.240 170.240 173.102 -2.862 RESID 24 (G): CA 42.767 42.767 44.943 -2.175 RESID 24 (G): H 7.339 7.339 8.231 -0.892 RESID 25 (E): N 116.420 116.420 120.174 -3.754 RESID 25 (E): HA 4.109 4.109 3.899 0.210 RESID 25 (E): C 173.683 173.683 176.996 -3.313 RESID 25 (E): CA 53.687 53.687 57.371 -3.684 RESID 25 (E): CB 25.146 25.146 27.646 -2.500 RESID 25 (E): H 8.962 8.962 8.905 0.057 RESID 26 (G): N 106.660 106.660 103.252 3.408 RESID 26 (G): C 171.638 171.638 173.426 -1.788 RESID 26 (G): CA 43.173 43.173 44.668 -1.495 RESID 26 (G): H 8.483 8.483 8.447 0.036 RESID 27 (A): N 123.407 123.407 123.807 -0.400 RESID 27 (A): HA 4.647 4.647 4.106 0.541 RESID 27 (A): C 174.232 174.232 175.568 -1.336 RESID 27 (A): CA 49.563 49.563 52.432 -2.869 RESID 27 (A): CB 17.538 17.538 20.108 -2.571 RESID 27 (A): H 7.182 7.182 7.678 -0.496 RESID 28 (K): N 117.590 117.590 117.140 0.450 RESID 28 (K): HA 4.892 4.892 4.638 0.254 RESID 28 (K): C 171.365 171.365 174.731 -3.366 RESID 28 (K): CA 52.419 52.419 54.042 -1.623 RESID 28 (K): CB 34.544 34.544 36.999 -2.455 RESID 28 (K): H 8.650 8.650 8.433 0.217 RESID 29 (V): N 118.148 118.148 119.248 -1.100 RESID 29 (V): HA 5.241 5.241 4.537 0.704 RESID 29 (V): C 169.809 169.809 175.218 -5.409 RESID 29 (V): CA 57.083 57.083 60.011 -2.928 RESID 29 (V): CB 31.475 31.475 34.102 -2.627 RESID 29 (V): H 8.327 8.327 8.409 -0.082 RESID 30 (S): N 120.964 120.964 120.442 0.522 RESID 30 (S): HA 4.993 4.993 4.824 0.169 RESID 30 (S): C 170.354 170.354 173.467 -3.113 RESID 30 (S): CA 54.438 54.438 56.753 -2.315 RESID 30 (S): CB 63.262 63.262 64.748 -1.486 RESID 30 (S): H 8.797 8.797 8.686 0.111 RESID 31 (T): N 112.970 112.970 116.505 -3.535 RESID 31 (T): HA 5.618 5.618 5.322 0.296 RESID 31 (T): C 171.857 171.857 174.189 -2.332 RESID 31 (T): CA 56.212 56.212 60.337 -4.125 RESID 31 (T): CB 69.719 69.719 70.544 -0.825 RESID 31 (T): H 8.384 8.384 8.391 -0.007 RESID 32 (K): N 119.710 119.710 122.872 -3.162 RESID 32 (K): HA 4.726 4.726 4.672 0.054 RESID 32 (K): C 171.734 171.734 175.008 -3.274 RESID 32 (K): CA 52.973 52.973 54.703 -1.730 RESID 32 (K): CB 34.094 34.094 36.428 -2.334 RESID 32 (K): H 8.530 8.530 8.943 -0.413 RESID 33 (I): N 124.276 124.276 122.816 1.460 RESID 33 (I): HA 4.974 4.974 4.824 0.150 RESID 33 (I): C 173.578 173.578 176.073 -2.495 RESID 33 (I): CA 57.439 57.439 60.823 -3.384 RESID 33 (I): CB 33.463 33.463 38.580 -5.117 RESID 33 (I): H 8.669 8.669 8.478 0.191 RESID 34 (V): N 121.698 121.698 122.250 -0.552 RESID 34 (V): HA 4.867 4.867 4.676 0.191 RESID 34 (V): C 172.702 172.702 174.750 -2.048 RESID 34 (V): CA 56.659 56.659 59.520 -2.861 RESID 34 (V): CB 33.909 33.909 34.937 -1.028 RESID 34 (V): H 8.463 8.463 8.684 -0.221 RESID 35 (S): N 115.704 115.704 115.728 -0.024 RESID 35 (S): HA 4.590 4.590 4.398 0.192 RESID 35 (S): CA 58.345 58.345 59.338 -0.993 RESID 35 (S): CB 60.619 60.619 63.359 -2.740 RESID 35 (S): H 8.271 8.271 8.436 -0.165 RESID 36 (G): N 113.970 113.970 112.075 1.895 RESID 36 (G): C 170.257 170.257 172.858 -2.601 RESID 36 (G): CA 40.698 40.698 43.446 -2.748 RESID 36 (G): H 9.267 9.267 8.069 1.198 RESID 37 (K): N 129.227 129.227 118.680 10.547 RESID 37 (K): HA 3.355 3.355 3.830 -0.475 RESID 37 (K): C 174.912 174.912 176.974 -2.062 RESID 37 (K): CA 55.555 55.555 58.033 -2.478 RESID 37 (K): CB 29.409 29.409 32.982 -3.573 RESID 37 (K): H 8.484 8.484 8.578 -0.094 RESID 38 (T): N 109.924 109.924 111.603 -1.679 RESID 38 (T): HA 4.398 4.398 4.462 -0.064 RESID 38 (T): C 171.818 171.818 173.855 -2.037 RESID 38 (T): CA 57.223 57.223 60.836 -3.613 RESID 38 (T): CB 67.805 67.805 70.904 -3.099 RESID 38 (T): H 7.549 7.549 8.110 -0.561 RESID 40 (N): N 129.674 129.674 122.946 6.728 RESID 40 (N): HA 5.523 5.523 4.955 0.568 RESID 40 (N): C 173.717 173.717 175.425 -1.708 RESID 40 (N): CA 50.322 50.322 52.388 -2.066 RESID 40 (N): CB 38.188 38.188 40.901 -2.713 RESID 40 (N): H 10.958 10.958 8.662 2.296 RESID 41 (G): N 111.261 111.261 106.962 4.299 RESID 41 (G): C 166.652 166.652 172.286 -5.634 RESID 41 (G): CA 41.711 41.711 43.343 -1.632 RESID 41 (G): H 9.674 9.674 8.831 0.843 RESID 42 (M): N 119.165 119.165 119.518 -0.353 RESID 42 (M): HA 4.849 4.849 5.219 -0.370 RESID 42 (M): C 171.154 171.154 174.084 -2.930 RESID 42 (M): CA 51.503 51.503 54.002 -2.499 RESID 42 (M): CB 33.293 33.293 35.650 -2.357 RESID 42 (M): H 7.550 7.550 8.788 -1.238 RESID 43 (E): N 128.221 128.221 127.032 1.189 RESID 43 (E): HA 4.866 4.866 5.430 -0.564 RESID 43 (E): C 172.612 172.612 174.457 -1.845 RESID 43 (E): CA 51.679 51.679 54.394 -2.715 RESID 43 (E): CB 30.396 30.396 33.435 -3.039 RESID 43 (E): H 9.355 9.355 8.905 0.450 RESID 44 (V): N 131.011 131.011 125.121 5.890 RESID 44 (V): HA 4.362 4.362 5.213 -0.851 RESID 44 (V): C 171.752 171.752 173.419 -1.667 RESID 44 (V): CA 58.335 58.335 59.715 -1.380 RESID 44 (V): CB 28.950 28.950 35.546 -6.596 RESID 44 (V): H 9.002 9.002 9.036 -0.034 RESID 45 (S): N 120.764 120.764 122.008 -1.244 RESID 45 (S): HA 4.975 4.975 5.549 -0.574 RESID 45 (S): C 170.500 170.500 172.837 -2.337 RESID 45 (S): CA 53.547 53.547 56.575 -3.028 RESID 45 (S): CB 61.650 61.650 65.471 -3.821 RESID 45 (S): H 8.511 8.511 8.814 -0.303 RESID 46 (Y): N 123.478 123.478 124.709 -1.231 RESID 46 (Y): HA 5.275 5.275 5.307 -0.032 RESID 46 (Y): C 171.644 171.644 175.710 -4.066 RESID 46 (Y): CA 52.235 52.235 56.821 -4.586 RESID 46 (Y): CB 37.465 37.465 43.558 -6.093 RESID 46 (Y): H 8.511 8.511 9.258 -0.747 RESID 47 (T): N 118.641 118.641 118.886 -0.245 RESID 47 (T): HA 4.793 4.793 4.608 0.185 RESID 47 (T): C 171.614 171.614 173.703 -2.089 RESID 47 (T): CA 58.267 58.267 61.721 -3.454 RESID 47 (T): CB 68.820 68.820 70.419 -1.599 RESID 47 (T): H 8.935 8.935 8.301 0.634 RESID 48 (G): N 112.467 112.467 110.878 1.589 RESID 48 (G): C 170.521 170.521 172.010 -1.489 RESID 48 (G): CA 42.076 42.076 43.598 -1.522 RESID 48 (G): H 7.723 7.723 7.782 -0.059 RESID 49 (T): N 106.823 106.823 110.915 -4.092 RESID 49 (T): HA 4.913 4.913 4.497 0.416 RESID 49 (T): C 172.529 172.529 175.120 -2.591 RESID 49 (T): CA 57.385 57.385 59.853 -2.469 RESID 49 (T): CB 69.609 69.609 71.068 -1.459 RESID 49 (T): H 8.019 8.019 6.663 1.356 RESID 51 (D): N 118.095 118.095 119.797 -1.702 RESID 51 (D): HA 5.004 5.004 4.992 0.012 RESID 51 (D): C 172.913 172.913 176.679 -3.766 RESID 51 (D): CA 52.245 52.245 53.203 -0.958 RESID 51 (D): CB 38.770 38.770 41.498 -2.728 RESID 51 (D): H 8.613 8.613 8.395 0.218 RESID 52 (G): N 107.075 107.075 108.783 -1.708 RESID 52 (G): C 169.748 169.748 173.594 -3.846 RESID 52 (G): CA 42.906 42.906 44.857 -1.951 RESID 52 (G): H 7.651 7.651 7.641 0.010 RESID 53 (Y): N 112.556 112.556 114.001 -1.445 RESID 53 (Y): HA 3.621 3.621 4.360 -0.739 RESID 53 (Y): C 169.219 169.219 173.017 -3.798 RESID 53 (Y): CA 52.106 52.106 56.477 -4.371 RESID 53 (Y): CB 39.030 39.030 40.300 -1.270 RESID 53 (Y): H 6.918 6.918 8.059 -1.141 RESID 54 (W): N 112.748 112.748 118.490 -5.742 RESID 54 (W): HA 5.379 5.379 5.721 -0.342 RESID 54 (W): C 171.085 171.085 174.306 -3.221 RESID 54 (W): CA 52.260 52.260 55.731 -3.471 RESID 54 (W): CB 29.975 29.975 32.261 -2.286 RESID 54 (W): H 6.406 6.406 7.449 -1.043 RESID 55 (G): N 108.552 108.552 110.116 -1.564 RESID 55 (G): C 168.023 168.023 171.897 -3.874 RESID 55 (G): CA 43.448 43.448 45.438 -1.990 RESID 55 (G): H 8.689 8.689 8.707 -0.018 RESID 56 (T): N 113.376 113.376 115.296 -1.920 RESID 56 (T): HA 5.868 5.868 4.713 1.155 RESID 56 (T): C 170.376 170.376 172.987 -2.611 RESID 56 (T): CA 57.238 57.238 62.251 -5.013 RESID 56 (T): CB 69.053 69.053 72.346 -3.293 RESID 56 (T): H 9.518 9.518 8.036 1.482 RESID 57 (V): N 123.361 123.361 122.059 1.302 RESID 57 (V): HA 5.453 5.453 4.575 0.878 RESID 57 (V): C 169.082 169.082 173.841 -4.759 RESID 57 (V): CA 56.049 56.049 60.846 -4.797 RESID 57 (V): CB 33.347 33.347 36.198 -2.851 RESID 57 (V): H 8.956 8.956 8.538 0.418 RESID 58 (Y): N 131.224 131.224 124.678 6.546 RESID 58 (Y): HA 4.576 4.576 5.276 -0.700 RESID 58 (Y): C 172.050 172.050 173.613 -1.563 RESID 58 (Y): CA 51.582 51.582 56.825 -5.243 RESID 58 (Y): CB 34.961 34.961 41.473 -6.512 RESID 58 (Y): H 8.641 8.641 8.566 0.075 RESID 59 (S): N 123.126 123.126 124.346 -1.220 RESID 59 (S): HA 4.304 4.304 4.817 -0.513 RESID 59 (S): C 170.891 170.891 174.270 -3.379 RESID 59 (S): CA 55.452 55.452 56.897 -1.445 RESID 59 (S): CB 60.048 60.048 63.738 -3.690 RESID 59 (S): H 8.217 8.217 8.936 -0.719 RESID 60 (L): N 126.809 126.809 130.194 -3.385 RESID 60 (L): HA 4.253 4.253 4.847 -0.594 RESID 60 (L): C 173.994 173.994 176.891 -2.897 RESID 60 (L): CA 50.050 50.050 53.633 -3.583 RESID 60 (L): CB 39.357 39.357 42.007 -2.650 RESID 60 (L): H 7.838 7.838 8.849 -1.011 RESID 61 (P): HA 4.573 4.573 4.465 0.108 RESID 61 (P): C 173.514 173.514 176.076 -2.562 RESID 61 (P): CA 61.252 61.252 64.602 -3.350 RESID 61 (P): CB 29.315 29.315 32.025 -2.710 RESID 62 (D): N 115.943 115.943 116.338 -0.395 RESID 62 (D): HA 4.839 4.839 4.765 0.074 RESID 62 (D): C 172.949 172.949 175.340 -2.391 RESID 62 (D): CA 50.706 50.706 53.356 -2.650 RESID 62 (D): CB 40.031 40.031 42.844 -2.813 RESID 62 (D): H 7.018 7.018 8.034 -1.016 RESID 63 (G): N 112.680 112.680 108.759 3.921 RESID 63 (G): C 170.273 170.273 172.916 -2.643 RESID 63 (G): CA 43.001 43.001 44.326 -1.325 RESID 63 (G): H 8.417 8.417 8.721 -0.304 RESID 64 (D): N 115.221 115.221 121.574 -6.353 RESID 64 (D): HA 5.293 5.293 5.214 0.079 RESID 64 (D): C 174.354 174.354 175.142 -0.788 RESID 64 (D): CA 50.267 50.267 51.952 -1.685 RESID 64 (D): CB 37.340 37.340 40.935 -3.595 RESID 64 (D): H 7.766 7.766 7.863 -0.097 RESID 65 (W): N 130.747 130.747 122.885 7.862 RESID 65 (W): HA 5.431 5.431 4.968 0.463 RESID 65 (W): C 173.930 173.930 177.440 -3.510 RESID 65 (W): CA 52.044 52.044 56.231 -4.187 RESID 65 (W): CB 26.607 26.607 29.662 -3.055 RESID 65 (W): H 9.687 9.687 8.596 1.091 RESID 66 (S): N 114.151 114.151 115.566 -1.415 RESID 66 (S): HA 4.041 4.041 3.996 0.045 RESID 66 (S): CA 59.812 59.812 60.717 -0.905 RESID 66 (S): CB 60.892 60.892 62.731 -1.839 RESID 66 (S): H 8.568 8.568 7.785 0.783 RESID 70 (K): N 117.090 117.090 117.096 -0.006 RESID 70 (K): HA 4.398 4.398 4.931 -0.533 RESID 70 (K): C 170.030 170.030 174.747 -4.717 RESID 70 (K): CA 50.859 50.859 54.456 -3.596 RESID 70 (K): CB 34.956 34.956 36.602 -1.646 RESID 70 (K): H 8.308 8.308 8.151 0.157 RESID 71 (I): N 118.764 118.764 120.675 -1.911 RESID 71 (I): HA 5.214 5.214 4.600 0.614 RESID 71 (I): C 169.396 169.396 173.860 -4.464 RESID 71 (I): CA 55.333 55.333 59.017 -3.684 RESID 71 (I): CB 39.646 39.646 41.270 -1.623 RESID 71 (I): H 7.816 7.816 8.609 -0.793 RESID 72 (S): N 120.952 120.952 118.052 2.900 RESID 72 (S): HA 5.852 5.852 4.921 0.931 RESID 72 (S): C 170.208 170.208 172.620 -2.412 RESID 72 (S): CA 52.457 52.457 56.654 -4.197 RESID 72 (S): CB 64.125 64.125 64.756 -0.631 RESID 72 (S): H 9.237 9.237 8.517 0.720 RESID 73 (F): N 117.161 117.161 121.572 -4.411 RESID 73 (F): HA 5.371 5.371 5.398 -0.027 RESID 73 (F): C 170.381 170.381 173.416 -3.035 RESID 73 (F): CA 53.797 53.797 55.117 -1.320 RESID 73 (F): CB 38.572 38.572 41.632 -3.060 RESID 73 (F): H 8.093 8.093 7.706 0.387 RESID 74 (D): N 120.210 120.210 121.402 -1.192 RESID 74 (D): HA 6.154 6.154 5.296 0.858 RESID 74 (D): C 173.653 173.653 174.483 -0.830 RESID 74 (D): CA 50.896 50.896 53.733 -2.837 RESID 74 (D): CB 41.487 41.487 43.497 -2.010 RESID 74 (D): H 8.993 8.993 9.008 -0.015 RESID 75 (I): N 121.051 121.051 125.787 -4.736 RESID 75 (I): HA 6.253 6.253 5.031 1.222 RESID 75 (I): C 171.229 171.229 172.965 -1.736 RESID 75 (I): CA 57.521 57.521 59.644 -2.123 RESID 75 (I): CB 41.521 41.521 41.110 0.411 RESID 75 (I): H 9.681 9.681 7.687 1.994 RESID 76 (K): N 124.693 124.693 126.259 -1.566 RESID 76 (K): HA 4.831 4.831 4.933 -0.102 RESID 76 (K): C 172.283 172.283 174.301 -2.018 RESID 76 (K): CA 53.402 53.402 54.474 -1.072 RESID 76 (K): CB 32.722 32.722 34.993 -2.271 RESID 76 (K): H 8.454 8.454 8.634 -0.180 RESID 77 (S): N 118.916 118.916 115.449 3.467 RESID 77 (S): HA 4.816 4.816 4.685 0.131 RESID 77 (S): C 172.741 172.741 174.994 -2.253 RESID 77 (S): CA 55.341 55.341 59.179 -3.838 RESID 77 (S): CB 61.792 61.792 64.495 -2.703 RESID 77 (S): H 9.236 9.236 8.828 0.408 RESID 78 (V): N 120.723 120.723 125.633 -4.910 RESID 78 (V): HA 4.334 4.334 4.297 0.037 RESID 78 (V): C 172.941 172.941 175.808 -2.867 RESID 78 (V): CA 59.795 59.795 62.508 -2.713 RESID 78 (V): CB 30.268 30.268 32.367 -2.099 RESID 78 (V): H 8.132 8.132 8.431 -0.299 RESID 79 (D): N 119.240 119.240 120.335 -1.095 RESID 79 (D): HA 4.741 4.741 4.557 0.184 RESID 79 (D): C 174.199 174.199 177.448 -3.249 RESID 79 (D): CA 51.112 51.112 53.821 -2.709 RESID 79 (D): CB 39.073 39.073 40.819 -1.746 RESID 79 (D): H 8.190 8.190 7.561 0.629 RESID 80 (G): N 108.323 108.323 107.678 0.645 RESID 80 (G): C 171.858 171.858 174.779 -2.921 RESID 80 (G): CA 43.103 43.103 44.732 -1.629 RESID 80 (G): H 8.275 8.275 8.169 0.106 RESID 81 (S): N 116.291 116.291 116.036 0.255 RESID 81 (S): HA 4.588 4.588 4.461 0.127 RESID 81 (S): C 171.588 171.588 174.097 -2.509 RESID 81 (S): CA 55.552 55.552 57.702 -2.150 RESID 81 (S): CB 61.910 61.910 64.195 -2.285 RESID 81 (S): H 8.201 8.201 8.167 0.034 RESID 82 (A): N 128.019 128.019 123.612 4.407 RESID 82 (A): HA 4.962 4.962 4.828 0.134 RESID 82 (A): C 173.332 173.332 176.698 -3.366 RESID 82 (A): CA 49.079 49.079 50.788 -1.710 RESID 82 (A): CB 16.570 16.570 19.735 -3.165 RESID 82 (A): H 8.613 8.613 8.428 0.185 RESID 83 (N): N 119.651 119.651 118.829 0.822 RESID 83 (N): HA 5.062 5.062 4.590 0.472 RESID 83 (N): C 170.848 170.848 174.766 -3.918 RESID 83 (N): CA 50.760 50.760 52.611 -1.851 RESID 83 (N): CB 38.789 38.789 39.244 -0.455 RESID 83 (N): H 8.153 8.153 7.752 0.402 RESID 84 (E): N 127.150 127.150 120.625 6.525 RESID 84 (E): HA 4.712 4.712 4.512 0.200 RESID 84 (E): C 171.647 171.647 175.796 -4.149 RESID 84 (E): CA 54.772 54.772 56.314 -1.542 RESID 84 (E): CB 28.701 28.701 29.952 -1.251 RESID 84 (E): H 8.122 8.122 8.486 -0.364 RESID 85 (I): N 117.590 117.590 119.521 -1.931 RESID 85 (I): HA 4.633 4.633 4.797 -0.164 RESID 85 (I): C 171.902 171.902 173.436 -1.534 RESID 85 (I): CA 58.031 58.031 59.016 -0.985 RESID 85 (I): CB 40.252 40.252 41.750 -1.498 RESID 85 (I): H 8.910 8.910 8.700 0.210 RESID 86 (R): N 116.697 116.697 117.154 -0.457 RESID 86 (R): HA 5.396 5.396 4.887 0.509 RESID 86 (R): C 171.787 171.787 175.625 -3.838 RESID 86 (R): CA 53.115 53.115 53.687 -0.572 RESID 86 (R): CB 32.062 32.062 32.960 -0.898 RESID 86 (R): H 9.149 9.149 7.985 1.164 RESID 87 (F): N 123.607 123.607 120.916 2.691 RESID 87 (F): HA 5.488 5.488 4.681 0.807 RESID 87 (F): CA 53.817 53.817 55.971 -2.154 RESID 87 (F): CB 40.112 40.112 39.731 0.381 RESID 87 (F): H 9.235 9.235 8.689 0.546 RESID 88 (M): N 129.893 129.893 121.579 8.314 RESID 88 (M): HA 5.836 5.836 5.754 0.082 RESID 88 (M): C 170.768 170.768 174.378 -3.610 RESID 88 (M): CA 51.118 51.118 54.369 -3.251 RESID 88 (M): CB 37.224 37.224 37.237 -0.013 RESID 88 (M): H 8.868 8.868 8.778 0.090 RESID 89 (I): N 124.630 124.630 123.328 1.302 RESID 89 (I): HA 4.538 4.538 5.021 -0.483 RESID 89 (I): C 171.047 171.047 173.805 -2.758 RESID 89 (I): CA 57.971 57.971 59.790 -1.819 RESID 89 (I): CB 38.920 38.920 42.816 -3.896 RESID 89 (I): H 9.258 9.258 9.309 -0.051 RESID 90 (A): N 128.743 128.743 127.675 1.068 RESID 90 (A): HA 5.666 5.666 5.597 0.069 RESID 90 (A): C 176.041 176.041 176.011 0.030 RESID 90 (A): CA 46.821 46.821 49.524 -2.703 RESID 90 (A): CB 18.331 18.331 21.691 -3.360 RESID 90 (A): H 8.749 8.749 9.109 -0.360 RESID 91 (E): N 121.616 121.616 124.908 -3.292 RESID 91 (E): HA 4.718 4.718 4.582 0.136 RESID 91 (E): C 174.217 174.217 176.429 -2.212 RESID 91 (E): CA 53.143 53.143 54.598 -1.455 RESID 91 (E): CB 29.847 29.847 32.801 -2.954 RESID 91 (E): H 8.749 8.749 8.860 -0.111 RESID 92 (K): N 117.975 117.975 122.867 -4.892 RESID 92 (K): HA 4.369 4.369 4.369 0.000 RESID 92 (K): C 174.743 174.743 176.966 -2.223 RESID 92 (K): CA 54.360 54.360 56.751 -2.391 RESID 92 (K): CB 30.656 30.656 33.187 -2.531 RESID 92 (K): H 8.014 8.014 8.422 -0.408 RESID 93 (S): N 115.092 115.092 118.410 -3.318 RESID 93 (S): HA 4.215 4.215 4.557 -0.342 RESID 93 (S): C 174.964 174.964 176.902 -1.938 RESID 93 (S): CA 53.874 53.874 57.702 -3.828 RESID 93 (S): CB 61.736 61.736 63.837 -2.100 RESID 93 (S): H 8.083 8.083 8.848 -0.765 RESID 94 (I): N 121.880 121.880 123.848 -1.968 RESID 94 (I): HA 4.386 4.386 3.906 0.480 RESID 94 (I): C 174.020 174.020 176.398 -2.378 RESID 94 (I): CA 60.345 60.345 63.357 -3.012 RESID 94 (I): CB 36.001 36.001 37.782 -1.781 RESID 94 (I): H 9.150 9.150 9.017 0.133 RESID 95 (N): N 117.349 117.349 118.569 -1.220 RESID 95 (N): HA 5.055 5.055 4.748 0.307 RESID 95 (N): C 173.659 173.659 176.251 -2.592 RESID 95 (N): CA 49.387 49.387 53.241 -3.854 RESID 95 (N): CB 36.666 36.666 38.788 -2.122 RESID 95 (N): H 8.163 8.163 8.088 0.075 RESID 96 (G): N 106.957 106.957 108.571 -1.614 RESID 96 (G): C 170.704 170.704 173.992 -3.288 RESID 96 (G): CA 43.319 43.319 45.793 -2.474 RESID 96 (G): H 7.530 7.530 7.885 -0.355 RESID 97 (V): N 119.393 119.393 121.534 -2.141 RESID 97 (V): HA 4.354 4.354 4.241 0.113 RESID 97 (V): C 173.622 173.622 176.335 -2.713 RESID 97 (V): CA 59.142 59.142 61.427 -2.285 RESID 97 (V): CB 30.771 30.771 33.189 -2.418 RESID 97 (V): H 7.650 7.650 7.426 0.224 RESID 98 (G): N 115.075 115.075 114.426 0.649 RESID 98 (G): C 170.065 170.065 173.532 -3.467 RESID 98 (G): CA 42.739 42.739 45.188 -2.449 RESID 98 (G): H 8.712 8.712 8.707 0.005 RESID 99 (D): N 119.064 119.064 122.241 -3.177 RESID 99 (D): HA 4.675 4.675 4.977 -0.302 RESID 99 (D): C 172.502 172.502 175.758 -3.256 RESID 99 (D): CA 50.581 50.581 53.597 -3.016 RESID 99 (D): CB 39.195 39.195 43.557 -4.362 RESID 99 (D): H 8.746 8.746 8.102 0.644 RESID 100 (G): N 109.333 109.333 107.103 2.230 RESID 100 (G): C 167.638 167.638 173.846 -6.208 RESID 100 (G): CA 40.109 40.109 45.597 -5.488 RESID 100 (G): H 8.285 8.285 8.928 -0.643 RESID 101 (E): N 120.835 120.835 118.776 2.059 RESID 101 (E): HA 4.727 4.727 5.062 -0.335 RESID 101 (E): C 173.652 173.652 175.073 -1.421 RESID 101 (E): CA 55.449 55.449 55.094 0.355 RESID 101 (E): CB 31.014 31.014 34.335 -3.321 RESID 101 (E): H 8.339 8.339 7.767 0.572 RESID 102 (H): N 126.597 126.597 120.355 6.242 RESID 102 (H): HA 5.406 5.406 5.281 0.125 RESID 102 (H): C 174.479 174.479 174.300 0.179 RESID 102 (H): CA 52.912 52.912 54.453 -1.541 RESID 102 (H): CB 33.756 33.756 32.270 1.486 RESID 102 (H): H 10.029 10.029 9.264 0.765 RESID 103 (W): N 125.616 125.616 124.050 1.566 RESID 103 (W): HA 5.031 5.031 5.486 -0.455 RESID 103 (W): C 173.236 173.236 174.898 -1.662 RESID 103 (W): CA 54.833 54.833 56.432 -1.599 RESID 103 (W): CB 29.190 29.190 32.797 -3.607 RESID 103 (W): H 9.242 9.242 9.326 -0.084 RESID 104 (V): N 114.086 114.086 116.190 -2.104 RESID 104 (V): HA 6.133 6.133 5.573 0.560 RESID 104 (V): C 173.194 173.194 173.405 -0.211 RESID 104 (V): CA 57.329 57.329 59.404 -2.075 RESID 104 (V): CB 35.443 35.443 36.147 -0.704 RESID 104 (V): H 10.273 10.273 9.589 0.684 RESID 105 (Y): N 123.278 123.278 124.647 -1.369 RESID 105 (Y): HA 4.660 4.660 4.646 0.014 RESID 105 (Y): C 172.030 172.030 173.240 -1.210 RESID 105 (Y): CA 56.722 56.722 56.883 -0.161 RESID 105 (Y): CB 40.973 40.973 39.781 1.192 RESID 105 (Y): H 9.219 9.219 8.831 0.388 RESID 106 (S): N 123.619 123.619 124.985 -1.366 RESID 106 (S): HA 5.226 5.226 4.504 0.722 RESID 106 (S): C 170.291 170.291 172.835 -2.544 RESID 106 (S): CA 56.800 56.800 57.761 -0.961 RESID 106 (S): CB 61.265 61.265 63.715 -2.450 RESID 106 (S): H 7.768 7.768 8.317 -0.549 RESID 107 (I): N 120.192 120.192 125.023 -4.831 RESID 107 (I): HA 4.759 4.759 4.241 0.518 RESID 107 (I): C 171.471 171.471 173.572 -2.101 RESID 107 (I): CA 57.011 57.011 59.380 -2.369 RESID 107 (I): CB 39.759 39.759 42.038 -2.280 RESID 107 (I): H 8.942 8.942 8.575 0.367 RESID 108 (T): N 118.723 118.723 112.206 6.517 RESID 108 (T): HA 5.017 5.017 5.238 -0.221 RESID 108 (T): C 170.359 170.359 172.443 -2.084 RESID 108 (T): CA 56.686 56.686 58.706 -2.020 RESID 108 (T): CB 67.488 67.488 70.605 -3.117 RESID 108 (T): H 8.718 8.718 7.885 0.833 RESID 109 (P): HA 4.410 4.410 4.630 -0.220 RESID 109 (P): C 171.443 171.443 175.962 -4.519 RESID 109 (P): CA 59.824 59.824 62.720 -2.896 RESID 109 (P): CB 29.978 29.978 33.003 -3.025 RESID 110 (D): N 122.785 122.785 121.358 1.427 RESID 110 (D): HA 5.148 5.148 4.743 0.405 RESID 110 (D): C 174.113 174.113 176.831 -2.718 RESID 110 (D): CA 50.056 50.056 53.578 -3.522 RESID 110 (D): CB 40.689 40.689 42.680 -1.991 RESID 110 (D): H 9.061 9.061 8.625 0.436 RESID 111 (S): N 112.595 112.595 113.785 -1.190 RESID 111 (S): HA 4.432 4.432 4.777 -0.345 RESID 111 (S): CA 58.333 58.333 58.406 -0.072 RESID 111 (S): CB 61.046 61.046 64.301 -3.255 RESID 111 (S): H 8.435 8.435 8.508 -0.073 RESID 112 (S): N 116.615 116.615 115.923 0.692 RESID 112 (S): HA 4.862 4.862 4.680 0.182 RESID 112 (S): C 170.519 170.519 173.042 -2.523 RESID 112 (S): CA 54.017 54.017 57.247 -3.230 RESID 112 (S): CB 62.948 62.948 64.947 -1.999 RESID 112 (S): H 8.035 8.035 7.859 0.176 RESID 113 (W): N 120.576 120.576 125.763 -5.187 RESID 113 (W): HA 4.554 4.554 4.718 -0.164 RESID 113 (W): C 174.599 174.599 175.049 -0.450 RESID 113 (W): CA 56.882 56.882 57.316 -0.433 RESID 113 (W): CB 27.360 27.360 28.860 -1.500 RESID 113 (W): H 8.318 8.318 8.569 -0.251 RESID 114 (K): N 123.372 123.372 127.688 -4.316 RESID 114 (K): HA 4.894 4.894 4.665 0.229 RESID 114 (K): C 172.772 172.772 174.794 -2.022 RESID 114 (K): CA 52.948 52.948 54.670 -1.722 RESID 114 (K): CB 34.250 34.250 36.824 -2.574 RESID 114 (K): H 8.782 8.782 8.457 0.325 RESID 115 (T): N 120.929 120.929 119.042 1.887 RESID 115 (T): HA 5.226 5.226 4.692 0.534 RESID 115 (T): C 171.778 171.778 174.886 -3.108 RESID 115 (T): CA 59.671 59.671 62.018 -2.347 RESID 115 (T): CB 66.938 66.938 68.569 -1.630 RESID 115 (T): H 8.689 8.689 8.499 0.190 RESID 116 (I): N 131.929 131.929 129.159 2.770 RESID 116 (I): HA 4.184 4.184 4.204 -0.020 RESID 116 (I): C 171.012 171.012 175.126 -4.114 RESID 116 (I): CA 56.357 56.357 60.541 -4.184 RESID 116 (I): CB 34.331 34.331 36.721 -2.390 RESID 116 (I): H 9.470 9.470 9.032 0.438 RESID 117 (E): N 124.514 124.514 127.215 -2.701 RESID 117 (E): HA 4.870 4.870 4.633 0.237 RESID 117 (E): C 173.332 173.332 175.844 -2.512 RESID 117 (E): CA 51.798 51.798 55.637 -3.839 RESID 117 (E): CB 29.693 29.693 29.673 0.020 RESID 117 (E): H 8.089 8.089 8.180 -0.091 RESID 118 (I): N 125.005 125.005 124.709 0.296 RESID 118 (I): HA 4.423 4.423 4.433 -0.010 RESID 118 (I): C 171.765 171.765 173.254 -1.489 RESID 118 (I): CA 55.640 55.640 58.111 -2.471 RESID 118 (I): CB 37.429 37.429 40.871 -3.442 RESID 118 (I): H 9.322 9.322 8.818 0.504 RESID 119 (P): HA 4.837 4.837 4.997 -0.160 RESID 119 (P): C 176.780 176.780 178.477 -1.697 RESID 119 (P): CA 59.404 59.404 61.700 -2.296 RESID 119 (P): CB 29.065 29.065 32.422 -3.357 RESID 120 (F): N 124.627 124.627 118.210 6.417 RESID 120 (F): HA 4.994 4.994 4.408 0.586 RESID 120 (F): C 175.402 175.402 177.377 -1.975 RESID 120 (F): CA 59.272 59.272 60.238 -0.966 RESID 120 (F): CB 35.245 35.245 37.772 -2.527 RESID 120 (F): H 8.160 8.160 7.898 0.262 RESID 121 (S): N 110.551 110.551 116.233 -5.682 RESID 121 (S): HA 4.647 4.647 4.303 0.344 RESID 121 (S): C 173.187 173.187 175.541 -2.354 RESID 121 (S): CA 57.359 57.359 60.716 -3.357 RESID 121 (S): CB 60.639 60.639 62.745 -2.106 RESID 121 (S): H 8.367 8.367 8.197 0.170 RESID 122 (S): N 117.166 117.166 115.803 1.363 RESID 122 (S): HA 4.946 4.946 4.690 0.256 RESID 122 (S): C 172.296 172.296 174.033 -1.737 RESID 122 (S): CA 57.525 57.525 58.818 -1.293 RESID 122 (S): CB 61.716 61.716 64.453 -2.737 RESID 122 (S): H 8.537 8.537 7.681 0.856 RESID 123 (F): N 119.840 119.840 122.525 -2.685 RESID 123 (F): HA 4.647 4.647 4.839 -0.192 RESID 123 (F): C 173.527 173.527 175.960 -2.433 RESID 123 (F): CA 58.778 58.778 59.882 -1.103 RESID 123 (F): CB 38.547 38.547 40.258 -1.711 RESID 123 (F): H 7.807 7.807 7.723 0.084 RESID 124 (R): N 120.098 120.098 120.703 -0.605 RESID 124 (R): HA 5.341 5.341 5.014 0.327 RESID 124 (R): C 172.631 172.631 174.867 -2.236 RESID 124 (R): CA 51.325 51.325 53.355 -2.030 RESID 124 (R): CB 30.721 30.721 33.812 -3.091 RESID 124 (R): H 9.297 9.297 9.421 -0.124 RESID 125 (R): N 126.739 126.739 121.721 5.018 RESID 125 (R): HA 2.962 2.962 3.568 -0.606 RESID 125 (R): C 174.319 174.319 176.082 -1.763 RESID 125 (R): CA 55.036 55.036 55.634 -0.598 RESID 125 (R): CB 27.348 27.348 30.382 -3.034 RESID 125 (R): H 8.611 8.611 8.359 0.252 RESID 126 (R): N 126.556 126.556 124.933 1.623 RESID 126 (R): HA 3.964 3.964 4.233 -0.269 RESID 126 (R): C 174.021 174.021 175.515 -1.494 RESID 126 (R): CA 55.538 55.538 56.820 -1.282 RESID 126 (R): CB 29.739 29.739 30.611 -0.872 RESID 126 (R): H 7.917 7.917 8.343 -0.426 RESID 127 (L): N 124.550 124.550 125.610 -1.060 RESID 127 (L): HA 4.654 4.654 4.422 0.232 RESID 127 (L): C 175.775 175.775 177.325 -1.550 RESID 127 (L): CA 53.208 53.208 55.785 -2.578 RESID 127 (L): CB 41.378 41.378 41.756 -0.378 RESID 127 (L): H 8.817 8.817 8.387 0.430 RESID 128 (D): N 116.209 116.209 118.530 -2.321 RESID 128 (D): HA 4.549 4.549 4.462 0.087 RESID 128 (D): C 172.491 172.491 175.236 -2.745 RESID 128 (D): CA 52.492 52.492 55.750 -3.258 RESID 128 (D): CB 36.582 36.582 41.122 -4.540 RESID 128 (D): H 9.072 9.072 8.239 0.833 RESID 129 (Y): N 119.329 119.329 118.133 1.196 RESID 129 (Y): HA 4.353 4.353 4.647 -0.294 RESID 129 (Y): C 169.992 169.992 173.153 -3.161 RESID 129 (Y): CA 56.345 56.345 57.225 -0.880 RESID 129 (Y): CB 38.447 38.447 40.320 -1.873 RESID 129 (Y): H 7.002 7.002 7.450 -0.448 RESID 130 (Q): N 121.469 121.469 122.964 -1.495 RESID 130 (Q): HA 3.909 3.909 4.135 -0.226 RESID 130 (Q): C 170.223 170.223 172.677 -2.454 RESID 130 (Q): CA 49.789 49.789 52.361 -2.572 RESID 130 (Q): CB 29.625 29.625 31.483 -1.858 RESID 130 (Q): H 6.288 6.288 7.713 -1.425 RESID 132 (P): HA 4.410 4.410 4.216 0.194 RESID 132 (P): C 175.720 175.720 177.547 -1.827 RESID 132 (P): CA 62.073 62.073 64.366 -2.293 RESID 132 (P): CB 29.115 29.115 31.770 -2.655 RESID 133 (G): N 104.558 104.558 108.356 -3.798 RESID 133 (G): C 171.229 171.229 174.019 -2.790 RESID 133 (G): CA 42.515 42.515 44.473 -1.958 RESID 133 (G): H 8.298 8.298 8.686 -0.388 RESID 134 (Q): N 116.684 116.684 120.262 -3.578 RESID 134 (Q): HA 4.367 4.367 4.284 0.083 RESID 134 (Q): C 172.815 172.815 175.231 -2.416 RESID 134 (Q): CA 53.804 53.804 55.746 -1.942 RESID 134 (Q): CB 24.866 24.866 28.791 -3.925 RESID 134 (Q): H 7.273 7.273 7.454 -0.181 RESID 135 (D): N 118.688 118.688 121.608 -2.920 RESID 135 (D): HA 4.362 4.362 4.608 -0.246 RESID 135 (D): C 174.301 174.301 176.199 -1.898 RESID 135 (D): CA 51.810 51.810 53.811 -2.001 RESID 135 (D): CB 36.904 36.904 41.707 -4.803 RESID 135 (D): H 8.844 8.844 8.697 0.147 RESID 136 (M): N 114.721 114.721 120.894 -6.173 RESID 136 (M): HA 4.035 4.035 4.459 -0.424 RESID 136 (M): C 174.252 174.252 177.082 -2.830 RESID 136 (M): CA 54.461 54.461 55.429 -0.968 RESID 136 (M): CB 29.439 29.439 31.700 -2.261 RESID 136 (M): H 7.585 7.585 8.655 -1.070 RESID 137 (S): N 118.130 118.130 114.823 3.307 RESID 137 (S): HA 4.392 4.392 4.314 0.078 RESID 137 (S): C 174.811 174.811 175.886 -1.075 RESID 137 (S): CA 57.841 57.841 59.023 -1.183 RESID 137 (S): CB 62.369 62.369 63.251 -0.882 RESID 137 (S): H 9.140 9.140 7.772 1.368 RESID 138 (G): N 114.534 114.534 112.162 2.372 RESID 138 (G): C 170.903 170.903 173.869 -2.966 RESID 138 (G): CA 44.197 44.197 45.741 -1.544 RESID 138 (G): H 10.549 10.549 8.674 1.875 RESID 139 (T): N 112.564 112.564 114.280 -1.716 RESID 139 (T): HA 4.538 4.538 4.747 -0.209 RESID 139 (T): C 168.086 168.086 172.696 -4.610 RESID 139 (T): CA 57.132 57.132 60.121 -2.989 RESID 139 (T): CB 68.854 68.854 72.396 -3.542 RESID 139 (T): H 8.504 8.504 7.795 0.710 RESID 140 (L): N 129.971 129.971 120.499 9.472 RESID 140 (L): HA 3.771 3.771 4.401 -0.630 RESID 140 (L): C 172.175 172.175 176.451 -4.276 RESID 140 (L): CA 51.335 51.335 53.502 -2.167 RESID 140 (L): CB 35.872 35.872 41.711 -5.839 RESID 140 (L): H 7.900 7.900 7.567 0.333 RESID 141 (D): N 132.200 132.200 124.048 8.152 RESID 141 (D): HA 4.704 4.704 4.684 0.020 RESID 141 (D): C 172.137 172.137 176.212 -4.075 RESID 141 (D): CA 51.692 51.692 53.328 -1.636 RESID 141 (D): CB 38.561 38.561 41.434 -2.873 RESID 141 (D): H 9.101 9.101 8.402 0.699 RESID 142 (L): N 122.667 122.667 123.282 -0.615 RESID 142 (L): HA 3.740 3.740 3.738 0.002 RESID 142 (L): CA 53.747 53.747 56.218 -2.471 RESID 142 (L): CB 39.898 39.898 40.608 -0.710 RESID 142 (L): H 7.799 7.799 8.417 -0.618 RESID 143 (D): N 112.789 112.789 117.367 -4.578 RESID 143 (D): HA 4.916 4.916 4.430 0.486 RESID 143 (D): C 173.547 173.547 175.905 -2.358 RESID 143 (D): CA 51.101 51.101 56.381 -5.280 RESID 143 (D): CB 37.298 37.298 41.017 -3.719 RESID 143 (D): H 8.473 8.473 8.256 0.217 RESID 144 (N): N 120.743 120.743 114.294 6.449 RESID 144 (N): HA 5.079 5.079 4.714 0.365 RESID 144 (N): C 171.278 171.278 173.682 -2.404 RESID 144 (N): CA 49.474 49.474 51.732 -2.258 RESID 144 (N): CB 38.179 38.179 39.074 -0.895 RESID 144 (N): H 7.867 7.867 7.737 0.130 RESID 145 (I): N 122.844 122.844 121.951 0.893 RESID 145 (I): HA 3.840 3.840 4.050 -0.210 RESID 145 (I): C 172.420 172.420 175.822 -3.402 RESID 145 (I): CA 57.861 57.861 60.138 -2.277 RESID 145 (I): CB 33.407 33.407 37.236 -3.829 RESID 145 (I): H 8.770 8.770 8.060 0.710 RESID 146 (D): N 125.428 125.428 126.909 -1.481 RESID 146 (D): HA 4.653 4.653 4.693 -0.040 RESID 146 (D): C 172.931 172.931 175.633 -2.702 RESID 146 (D): CA 53.352 53.352 56.288 -2.936 RESID 146 (D): CB 43.912 43.912 43.137 0.775 RESID 146 (D): H 9.355 9.355 8.975 0.380 RESID 147 (S): N 108.442 108.442 110.402 -1.960 RESID 147 (S): HA 5.054 5.054 5.095 -0.041 RESID 147 (S): C 169.957 169.957 172.673 -2.716 RESID 147 (S): CA 54.584 54.584 57.374 -2.790 RESID 147 (S): CB 62.518 62.518 66.244 -3.726 RESID 147 (S): H 7.927 7.927 7.704 0.223 RESID 148 (I): N 110.150 110.150 119.126 -8.976 RESID 148 (I): HA 5.649 5.649 4.686 0.963 RESID 148 (I): C 171.932 171.932 175.019 -3.087 RESID 148 (I): CA 56.622 56.622 60.329 -3.707 RESID 148 (I): CB 38.713 38.713 39.361 -0.648 RESID 148 (I): H 8.043 8.043 8.504 -0.461 RESID 149 (H): N 118.612 118.612 120.187 -1.575 RESID 149 (H): HA 6.490 6.490 5.165 1.325 RESID 149 (H): C 174.287 174.287 174.170 0.117 RESID 149 (H): CA 51.902 51.902 54.808 -2.906 RESID 149 (H): CB 33.959 33.959 35.075 -1.117 RESID 149 (H): H 9.331 9.331 8.784 0.547 RESID 150 (F): N 117.037 117.037 118.732 -1.695 RESID 150 (F): HA 5.530 5.530 5.166 0.364 RESID 150 (F): C 172.808 172.808 174.839 -2.031 RESID 150 (F): CA 56.503 56.503 57.271 -0.768 RESID 150 (F): CB 39.280 39.280 41.852 -2.572 RESID 150 (F): H 8.788 8.788 8.087 0.701 RESID 151 (M): N 119.781 119.781 115.032 4.749 RESID 151 (M): HA 4.664 4.664 3.332 1.332 RESID 151 (M): C 170.282 170.282 173.445 -3.163 RESID 151 (M): CA 52.146 52.146 54.220 -2.074 RESID 151 (M): CB 34.947 34.947 35.861 -0.914 RESID 151 (M): H 9.761 9.761 7.896 1.865 RESID 152 (Y): N 117.149 117.149 120.113 -2.964 RESID 152 (Y): HA 4.076 4.076 4.799 -0.723 RESID 152 (Y): C 171.554 171.554 175.125 -3.571 RESID 152 (Y): CA 55.345 55.345 56.201 -0.856 RESID 152 (Y): CB 36.904 36.904 35.948 0.956 RESID 152 (Y): H 6.275 6.275 7.863 -1.588 RESID 153 (A): N 121.523 121.523 122.638 -1.115 RESID 153 (A): HA 4.163 4.163 4.176 -0.013 RESID 153 (A): C 173.777 173.777 176.666 -2.889 RESID 153 (A): CA 49.185 49.185 53.175 -3.990 RESID 153 (A): CB 19.965 19.965 18.977 0.988 RESID 153 (A): H 10.019 10.019 7.962 2.057 RESID 154 (N): N 114.643 114.643 114.018 0.625 RESID 154 (N): HA 5.184 5.184 4.829 0.355 RESID 154 (N): C 173.267 173.267 173.284 -0.017 RESID 154 (N): CA 49.915 49.915 52.577 -2.662 RESID 154 (N): CB 36.713 36.713 40.303 -3.591 RESID 154 (N): H 8.141 8.141 7.653 0.488 RESID 156 (K): N 119.099 119.099 121.058 -1.959 RESID 156 (K): HA 4.738 4.738 4.441 0.297 RESID 156 (K): C 173.965 173.965 176.096 -2.131 RESID 156 (K): CA 53.872 53.872 54.765 -0.893 RESID 156 (K): CB 30.426 30.426 33.743 -3.317 RESID 156 (K): H 8.298 8.298 8.268 0.030 RESID 157 (S): N 115.584 115.584 113.704 1.880 RESID 157 (S): HA 5.055 5.055 4.770 0.285 RESID 157 (S): C 169.925 169.925 174.003 -4.078 RESID 157 (S): CA 55.617 55.617 58.400 -2.783 RESID 157 (S): CB 63.180 63.180 64.401 -1.221 RESID 157 (S): H 8.240 8.240 8.271 -0.031 RESID 158 (G): N 108.219 108.219 109.892 -1.673 RESID 158 (G): C 168.322 168.322 171.230 -2.908 RESID 158 (G): CA 43.565 43.565 45.578 -2.013 RESID 158 (G): H 6.942 6.942 8.463 -1.521 RESID 159 (K): N 116.608 116.608 119.666 -3.058 RESID 159 (K): HA 5.521 5.521 5.259 0.262 RESID 159 (K): C 172.966 172.966 174.682 -1.716 RESID 159 (K): CA 53.141 53.141 54.752 -1.611 RESID 159 (K): CB 34.705 34.705 36.098 -1.393 RESID 159 (K): H 7.925 7.925 7.831 0.094 RESID 160 (F): N 121.804 121.804 121.060 0.744 RESID 160 (F): HA 5.525 5.525 5.163 0.362 RESID 160 (F): C 168.125 168.125 174.026 -5.901 RESID 160 (F): CA 53.315 53.315 56.459 -3.144 RESID 160 (F): CB 39.051 39.051 43.634 -4.583 RESID 160 (F): H 8.834 8.834 9.194 -0.360 RESID 161 (V): N 119.787 119.787 114.544 5.243 RESID 161 (V): HA 5.378 5.378 5.369 0.009 RESID 161 (V): C 170.736 170.736 174.674 -3.938 RESID 161 (V): CA 56.656 56.656 59.944 -3.288 RESID 161 (V): CB 31.937 31.937 34.941 -3.004 RESID 161 (V): H 9.277 9.277 9.242 0.035 RESID 162 (V): N 121.357 121.357 121.618 -0.261 RESID 162 (V): HA 5.967 5.967 5.308 0.659 RESID 162 (V): C 170.928 170.928 174.636 -3.708 RESID 162 (V): CA 55.686 55.686 59.931 -4.245 RESID 162 (V): CB 33.842 33.842 35.055 -1.213 RESID 162 (V): H 8.453 8.453 9.000 -0.547 RESID 163 (D): N 119.088 119.088 124.305 -5.217 RESID 163 (D): HA 5.579 5.579 5.560 0.019 RESID 163 (D): C 172.563 172.563 174.277 -1.714 RESID 163 (D): CA 49.482 49.482 51.849 -2.366 RESID 163 (D): CB 42.463 42.463 45.522 -3.059 RESID 163 (D): H 9.233 9.233 9.017 0.216 RESID 164 (N): N 117.316 117.316 115.414 1.902 RESID 164 (N): HA 4.649 4.649 4.675 -0.026 RESID 164 (N): C 170.940 170.940 174.302 -3.362 RESID 164 (N): CA 52.672 52.672 54.082 -1.410 RESID 164 (N): CB 35.395 35.395 38.680 -3.285 RESID 164 (N): H 9.864 9.864 9.017 0.847 RESID 165 (I): N 118.660 118.660 121.315 -2.655 RESID 165 (I): HA 5.439 5.439 4.770 0.669 RESID 165 (I): C 173.336 173.336 174.079 -0.743 RESID 165 (I): CA 59.155 59.155 60.763 -1.608 RESID 165 (I): CB 35.187 35.187 39.896 -4.709 RESID 165 (I): H 8.716 8.716 8.193 0.523 RESID 166 (K): N 127.896 127.896 124.392 3.504 RESID 166 (K): HA 5.178 5.178 5.091 0.087 RESID 166 (K): C 170.453 170.453 173.999 -3.546 RESID 166 (K): CA 52.524 52.524 53.922 -1.399 RESID 166 (K): CB 35.246 35.246 36.889 -1.643 RESID 166 (K): H 9.921 9.921 8.981 0.940 RESID 167 (L): N 120.747 120.747 120.268 0.479 RESID 167 (L): HA 4.836 4.836 4.941 -0.105 RESID 167 (L): C 173.703 173.703 176.156 -2.453 RESID 167 (L): CA 50.579 50.579 53.026 -2.447 RESID 167 (L): CB 40.711 40.711 43.258 -2.547 RESID 167 (L): H 8.552 8.552 8.477 0.075 RESID 168 (I): N 116.914 116.914 118.395 -1.481 RESID 168 (I): HA 4.989 4.989 4.534 0.455 RESID 168 (I): C 173.923 173.923 175.753 -1.830 RESID 168 (I): CA 57.376 57.376 59.519 -2.143 RESID 168 (I): CB 38.938 38.938 42.029 -3.091 RESID 168 (I): H 8.523 8.523 8.729 -0.206 RESID 169 (G): N 114.527 114.527 112.216 2.311 RESID 169 (G): C 169.252 169.252 173.688 -4.436 RESID 169 (G): CA 42.925 42.925 44.429 -1.504 RESID 169 (G): H 8.942 8.942 8.527 0.415 RESID 170 (A): N 123.678 123.678 120.664 3.014 RESID 170 (A): HA 4.424 4.424 4.214 0.210 RESID 170 (A): C 174.985 174.985 176.489 -1.504 RESID 170 (A): CA 49.344 49.344 52.227 -2.883 RESID 170 (A): CB 17.087 17.087 19.660 -2.573 RESID 170 (A): H 8.321 8.321 8.386 -0.065 RESID 171 (L): N 122.139 122.139 119.827 2.312 RESID 171 (L): HA 4.405 4.405 4.535 -0.130 RESID 171 (L): C 174.478 174.478 175.595 -1.117 RESID 171 (L): CA 52.634 52.634 54.527 -1.893 RESID 171 (L): CB 40.111 40.111 41.737 -1.626 RESID 171 (L): H 8.182 8.182 8.271 -0.089 N HA C CA CB H RESID 3 (S): -1.889 ----- -1.385 ----- ----- 0.242 RESID 6 (G): -0.259 ----- -2.418 -1.712 ----- -0.134 RESID 7 (E): 0.791 0.714 -1.748 -2.518 -1.523 0.539 RESID 8 (K): 0.015 -0.017 -2.950 -2.212 -2.658 0.015 RESID 9 (M): 2.295 0.227 -2.747 -3.805 -4.585 0.137 RESID 10 (L): 1.886 0.184 -2.539 -2.699 -2.563 0.741 RESID 11 (D): -0.784 -0.165 -3.047 0.048 -4.067 0.245 RESID 12 (D): 4.450 0.155 -0.762 -3.444 -3.450 -0.560 RESID 13 (F): 3.530 -0.089 -3.391 -0.245 -4.142 0.847 RESID 14 (E): -4.128 0.492 -2.514 -5.208 -5.113 -0.308 RESID 15 (G): 1.175 ----- -2.644 -2.704 ----- 0.211 RESID 16 (V): 0.419 0.230 -2.475 -2.775 -2.424 0.129 RESID 17 (L): -3.613 0.459 -1.939 -2.411 -2.969 -0.058 RESID 18 (N): 3.631 0.661 -1.999 -0.920 -0.761 1.814 RESID 19 (W): 1.292 0.173 -2.062 -0.183 -4.210 0.068 RESID 20 (G): 3.323 ----- -2.107 -4.106 ----- 0.613 RESID 21 (S): -1.237 0.488 -2.979 -1.254 -3.192 0.681 RESID 22 (Y): -0.737 0.355 -2.192 -3.684 -2.247 0.598 RESID 23 (S): -5.635 -0.601 -3.085 -1.420 -4.973 -0.002 RESID 24 (G): -3.134 ----- -2.862 -2.175 ----- -0.892 RESID 25 (E): -3.754 0.210 -3.313 -3.684 -2.500 0.057 RESID 26 (G): 3.408 ----- -1.788 -1.495 ----- 0.036 RESID 27 (A): -0.400 0.541 -1.336 -2.869 -2.571 -0.496 RESID 28 (K): 0.450 0.254 -3.366 -1.623 -2.455 0.217 RESID 29 (V): -1.100 0.704 -5.409 -2.928 -2.627 -0.082 RESID 30 (S): 0.522 0.169 -3.113 -2.315 -1.486 0.111 RESID 31 (T): -3.535 0.296 -2.332 -4.125 -0.825 -0.007 RESID 32 (K): -3.162 0.054 -3.274 -1.730 -2.334 -0.413 RESID 33 (I): 1.460 0.150 -2.495 -3.384 -5.117 0.191 RESID 34 (V): -0.552 0.191 -2.048 -2.861 -1.028 -0.221 RESID 35 (S): -0.024 0.192 ----- -0.993 -2.740 -0.165 RESID 36 (G): 1.895 ----- -2.601 -2.748 ----- 1.198 RESID 37 (K): 10.547 -0.475 -2.062 -2.478 -3.573 -0.094 RESID 38 (T): -1.679 -0.064 -2.037 -3.613 -3.099 -0.561 RESID 40 (N): 6.728 0.568 -1.708 -2.066 -2.713 2.296 RESID 41 (G): 4.299 ----- -5.634 -1.632 ----- 0.843 RESID 42 (M): -0.353 -0.370 -2.930 -2.499 -2.357 -1.238 RESID 43 (E): 1.189 -0.564 -1.845 -2.715 -3.039 0.450 RESID 44 (V): 5.890 -0.851 -1.667 -1.380 -6.596 -0.034 RESID 45 (S): -1.244 -0.574 -2.337 -3.028 -3.821 -0.303 RESID 46 (Y): -1.231 -0.032 -4.066 -4.586 -6.093 -0.747 RESID 47 (T): -0.245 0.185 -2.089 -3.454 -1.599 0.634 RESID 48 (G): 1.589 ----- -1.489 -1.522 ----- -0.059 RESID 49 (T): -4.092 0.416 -2.591 -2.469 -1.459 1.356 RESID 51 (D): -1.702 0.012 -3.766 -0.958 -2.728 0.218 RESID 52 (G): -1.708 ----- -3.846 -1.951 ----- 0.010 RESID 53 (Y): -1.445 -0.739 -3.798 -4.371 -1.270 -1.141 RESID 54 (W): -5.742 -0.342 -3.221 -3.471 -2.286 -1.043 RESID 55 (G): -1.564 ----- -3.874 -1.990 ----- -0.018 RESID 56 (T): -1.920 1.155 -2.611 -5.013 -3.293 1.482 RESID 57 (V): 1.302 0.878 -4.759 -4.797 -2.851 0.418 RESID 58 (Y): 6.546 -0.700 -1.563 -5.243 -6.512 0.075 RESID 59 (S): -1.220 -0.513 -3.379 -1.445 -3.690 -0.719 RESID 60 (L): -3.385 -0.594 -2.897 -3.583 -2.650 -1.011 RESID 61 (P): ----- 0.108 -2.562 -3.350 -2.710 ----- RESID 62 (D): -0.395 0.074 -2.391 -2.650 -2.813 -1.016 RESID 63 (G): 3.921 ----- -2.643 -1.325 ----- -0.304 RESID 64 (D): -6.353 0.079 -0.788 -1.685 -3.595 -0.097 RESID 65 (W): 7.862 0.463 -3.510 -4.187 -3.055 1.091 RESID 66 (S): -1.415 0.045 ----- -0.905 -1.839 0.783 RESID 70 (K): -0.006 -0.533 -4.717 -3.596 -1.646 0.157 RESID 71 (I): -1.911 0.614 -4.464 -3.684 -1.623 -0.793 RESID 72 (S): 2.900 0.931 -2.412 -4.197 -0.631 0.720 RESID 73 (F): -4.411 -0.027 -3.035 -1.320 -3.060 0.387 RESID 74 (D): -1.192 0.858 -0.830 -2.837 -2.010 -0.015 RESID 75 (I): -4.736 1.222 -1.736 -2.123 0.411 1.994 RESID 76 (K): -1.566 -0.102 -2.018 -1.072 -2.271 -0.180 RESID 77 (S): 3.467 0.131 -2.253 -3.838 -2.703 0.408 RESID 78 (V): -4.910 0.037 -2.867 -2.713 -2.099 -0.299 RESID 79 (D): -1.095 0.184 -3.249 -2.709 -1.746 0.629 RESID 80 (G): 0.645 ----- -2.921 -1.629 ----- 0.106 RESID 81 (S): 0.255 0.127 -2.509 -2.150 -2.285 0.034 RESID 82 (A): 4.407 0.134 -3.366 -1.710 -3.165 0.185 RESID 83 (N): 0.822 0.472 -3.918 -1.851 -0.455 0.402 RESID 84 (E): 6.525 0.200 -4.149 -1.542 -1.251 -0.364 RESID 85 (I): -1.931 -0.164 -1.534 -0.985 -1.498 0.210 RESID 86 (R): -0.457 0.509 -3.838 -0.572 -0.898 1.164 RESID 87 (F): 2.691 0.807 ----- -2.154 0.381 0.546 RESID 88 (M): 8.314 0.082 -3.610 -3.251 -0.013 0.090 RESID 89 (I): 1.302 -0.483 -2.758 -1.819 -3.896 -0.051 RESID 90 (A): 1.068 0.069 0.030 -2.703 -3.360 -0.360 RESID 91 (E): -3.292 0.136 -2.212 -1.455 -2.954 -0.111 RESID 92 (K): -4.892 0.000 -2.223 -2.391 -2.531 -0.408 RESID 93 (S): -3.318 -0.342 -1.938 -3.828 -2.100 -0.765 RESID 94 (I): -1.968 0.480 -2.378 -3.012 -1.781 0.133 RESID 95 (N): -1.220 0.307 -2.592 -3.854 -2.122 0.075 RESID 96 (G): -1.614 ----- -3.288 -2.474 ----- -0.355 RESID 97 (V): -2.141 0.113 -2.713 -2.285 -2.418 0.224 RESID 98 (G): 0.649 ----- -3.467 -2.449 ----- 0.005 RESID 99 (D): -3.177 -0.302 -3.256 -3.016 -4.362 0.644 RESID 100 (G): 2.230 ----- -6.208 -5.488 ----- -0.643 RESID 101 (E): 2.059 -0.335 -1.421 0.355 -3.321 0.572 RESID 102 (H): 6.242 0.125 0.179 -1.541 1.486 0.765 RESID 103 (W): 1.566 -0.455 -1.662 -1.599 -3.607 -0.084 RESID 104 (V): -2.104 0.560 -0.211 -2.075 -0.704 0.684 RESID 105 (Y): -1.369 0.014 -1.210 -0.161 1.192 0.388 RESID 106 (S): -1.366 0.722 -2.544 -0.961 -2.450 -0.549 RESID 107 (I): -4.831 0.518 -2.101 -2.369 -2.280 0.367 RESID 108 (T): 6.517 -0.221 -2.084 -2.020 -3.117 0.833 RESID 109 (P): ----- -0.220 -4.519 -2.896 -3.025 ----- RESID 110 (D): 1.427 0.405 -2.718 -3.522 -1.991 0.436 RESID 111 (S): -1.190 -0.345 ----- -0.072 -3.255 -0.073 RESID 112 (S): 0.692 0.182 -2.523 -3.230 -1.999 0.176 RESID 113 (W): -5.187 -0.164 -0.450 -0.433 -1.500 -0.251 RESID 114 (K): -4.316 0.229 -2.022 -1.722 -2.574 0.325 RESID 115 (T): 1.887 0.534 -3.108 -2.347 -1.630 0.190 RESID 116 (I): 2.770 -0.020 -4.114 -4.184 -2.390 0.438 RESID 117 (E): -2.701 0.237 -2.512 -3.839 0.020 -0.091 RESID 118 (I): 0.296 -0.010 -1.489 -2.471 -3.442 0.504 RESID 119 (P): ----- -0.160 -1.697 -2.296 -3.357 ----- RESID 120 (F): 6.417 0.586 -1.975 -0.966 -2.527 0.262 RESID 121 (S): -5.682 0.344 -2.354 -3.357 -2.106 0.170 RESID 122 (S): 1.363 0.256 -1.737 -1.293 -2.737 0.856 RESID 123 (F): -2.685 -0.192 -2.433 -1.103 -1.711 0.084 RESID 124 (R): -0.605 0.327 -2.236 -2.030 -3.091 -0.124 RESID 125 (R): 5.018 -0.606 -1.763 -0.598 -3.034 0.252 RESID 126 (R): 1.623 -0.269 -1.494 -1.282 -0.872 -0.426 RESID 127 (L): -1.060 0.232 -1.550 -2.578 -0.378 0.430 RESID 128 (D): -2.321 0.087 -2.745 -3.258 -4.540 0.833 RESID 129 (Y): 1.196 -0.294 -3.161 -0.880 -1.873 -0.448 RESID 130 (Q): -1.495 -0.226 -2.454 -2.572 -1.858 -1.425 RESID 132 (P): ----- 0.194 -1.827 -2.293 -2.655 ----- RESID 133 (G): -3.798 ----- -2.790 -1.958 ----- -0.388 RESID 134 (Q): -3.578 0.083 -2.416 -1.942 -3.925 -0.181 RESID 135 (D): -2.920 -0.246 -1.898 -2.001 -4.803 0.147 RESID 136 (M): -6.173 -0.424 -2.830 -0.968 -2.261 -1.070 RESID 137 (S): 3.307 0.078 -1.075 -1.183 -0.882 1.368 RESID 138 (G): 2.372 ----- -2.966 -1.544 ----- 1.875 RESID 139 (T): -1.716 -0.209 -4.610 -2.989 -3.542 0.710 RESID 140 (L): 9.472 -0.630 -4.276 -2.167 -5.839 0.333 RESID 141 (D): 8.152 0.020 -4.075 -1.636 -2.873 0.699 RESID 142 (L): -0.615 0.002 ----- -2.471 -0.710 -0.618 RESID 143 (D): -4.578 0.486 -2.358 -5.280 -3.719 0.217 RESID 144 (N): 6.449 0.365 -2.404 -2.258 -0.895 0.130 RESID 145 (I): 0.893 -0.210 -3.402 -2.277 -3.829 0.710 RESID 146 (D): -1.481 -0.040 -2.702 -2.936 0.775 0.380 RESID 147 (S): -1.960 -0.041 -2.716 -2.790 -3.726 0.223 RESID 148 (I): -8.976 0.963 -3.087 -3.707 -0.648 -0.461 RESID 149 (H): -1.575 1.325 0.117 -2.906 -1.117 0.547 RESID 150 (F): -1.695 0.364 -2.031 -0.768 -2.572 0.701 RESID 151 (M): 4.749 1.332 -3.163 -2.074 -0.914 1.865 RESID 152 (Y): -2.964 -0.723 -3.571 -0.856 0.956 -1.588 RESID 153 (A): -1.115 -0.013 -2.889 -3.990 0.988 2.057 RESID 154 (N): 0.625 0.355 -0.017 -2.662 -3.591 0.488 RESID 156 (K): -1.959 0.297 -2.131 -0.893 -3.317 0.030 RESID 157 (S): 1.880 0.285 -4.078 -2.783 -1.221 -0.031 RESID 158 (G): -1.673 ----- -2.908 -2.013 ----- -1.521 RESID 159 (K): -3.058 0.262 -1.716 -1.611 -1.393 0.094 RESID 160 (F): 0.744 0.362 -5.901 -3.144 -4.583 -0.360 RESID 161 (V): 5.243 0.009 -3.938 -3.288 -3.004 0.035 RESID 162 (V): -0.261 0.659 -3.708 -4.245 -1.213 -0.547 RESID 163 (D): -5.217 0.019 -1.714 -2.366 -3.059 0.216 RESID 164 (N): 1.902 -0.026 -3.362 -1.410 -3.285 0.847 RESID 165 (I): -2.655 0.669 -0.743 -1.608 -4.709 0.523 RESID 166 (K): 3.504 0.087 -3.546 -1.399 -1.643 0.940 RESID 167 (L): 0.479 -0.105 -2.453 -2.447 -2.547 0.075 RESID 168 (I): -1.481 0.455 -1.830 -2.143 -3.091 -0.206 RESID 169 (G): 2.311 ----- -4.436 -1.504 ----- 0.415 RESID 170 (A): 3.014 0.210 -1.504 -2.883 -2.573 -0.065 RESID 171 (L): 2.312 -0.130 -1.117 -1.893 -1.626 -0.089 DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 157 Average Difference: 0.011 +/- 3.455 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 179 Average Difference: -0.124 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 2.835 ppm Count: 156 Average Difference: 2.607 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 2.656 ppm Count: 160 Average Difference: 2.386 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 2.854 ppm Count: 141 Average Difference: 2.429 +/- 1.504 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 157 Average Difference: -0.161 +/- 0.672 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 124.506 -5.458 RESID 2 (A): HA 4.284 4.284 4.599 -0.315 RESID 2 (A): C 174.144 174.144 176.940 -2.796 RESID 2 (A): CA 48.383 48.383 51.905 -3.522 RESID 2 (A): CB 19.829 19.829 19.730 0.099 RESID 2 (A): H 9.577 9.577 8.119 1.458 RESID 3 (S): N 114.278 114.278 116.010 -1.732 RESID 3 (S): C 173.040 173.040 175.265 -2.225 RESID 3 (S): H 8.152 8.152 8.257 -0.105 RESID 6 (G): N 112.362 112.362 113.717 -1.355 RESID 6 (G): C 170.686 170.686 173.393 -2.707 RESID 6 (G): CA 43.313 43.313 45.751 -2.438 RESID 6 (G): H 8.750 8.750 8.863 -0.113 RESID 7 (E): N 117.722 117.722 123.530 -5.808 RESID 7 (E): HA 5.429 5.429 5.243 0.186 RESID 7 (E): C 172.744 172.744 175.453 -2.709 RESID 7 (E): CA 52.248 52.248 53.962 -1.714 RESID 7 (E): CB 31.170 31.170 33.349 -2.179 RESID 7 (E): H 8.078 8.078 7.862 0.216 RESID 8 (K): N 122.832 122.832 122.409 0.423 RESID 8 (K): HA 4.539 4.539 4.663 -0.124 RESID 8 (K): C 171.963 171.963 174.376 -2.413 RESID 8 (K): CA 52.565 52.565 54.783 -2.218 RESID 8 (K): CB 33.185 33.185 35.378 -2.193 RESID 8 (K): H 8.434 8.434 8.966 -0.532 RESID 9 (M): N 128.562 128.562 124.679 3.883 RESID 9 (M): HA 4.536 4.536 4.456 0.080 RESID 9 (M): C 172.911 172.911 175.941 -3.030 RESID 9 (M): CA 53.012 53.012 55.656 -2.644 RESID 9 (M): CB 28.376 28.376 33.428 -5.052 RESID 9 (M): H 8.984 8.984 8.725 0.259 RESID 10 (L): N 129.881 129.881 121.641 8.240 RESID 10 (L): HA 4.664 4.664 4.639 0.025 RESID 10 (L): C 174.887 174.887 176.933 -2.046 RESID 10 (L): CA 53.213 53.213 55.407 -2.194 RESID 10 (L): CB 40.399 40.399 43.698 -3.299 RESID 10 (L): H 9.751 9.751 8.714 1.037 RESID 11 (D): N 115.516 115.516 119.149 -3.633 RESID 11 (D): HA 4.723 4.723 4.798 -0.075 RESID 11 (D): C 170.836 170.836 174.684 -3.848 RESID 11 (D): CA 53.583 53.583 53.896 -0.313 RESID 11 (D): CB 40.219 40.219 42.926 -2.707 RESID 11 (D): H 8.110 8.110 7.718 0.392 RESID 12 (D): N 124.144 124.144 125.027 -0.883 RESID 12 (D): HA 4.851 4.851 4.589 0.262 RESID 12 (D): C 175.055 175.055 176.467 -1.412 RESID 12 (D): CA 50.310 50.310 53.971 -3.661 RESID 12 (D): CB 38.195 38.195 40.841 -2.646 RESID 12 (D): H 8.053 8.053 8.780 -0.727 RESID 13 (F): N 117.584 117.584 115.723 1.861 RESID 13 (F): HA 4.272 4.272 4.196 0.076 RESID 13 (F): C 171.960 171.960 175.577 -3.617 RESID 13 (F): CA 58.913 58.913 58.587 0.326 RESID 13 (F): CB 32.175 32.175 36.278 -4.103 RESID 13 (F): H 9.327 9.327 7.802 1.525 RESID 14 (E): N 113.122 113.122 117.592 -4.470 RESID 14 (E): HA 5.049 5.049 4.489 0.560 RESID 14 (E): C 175.300 175.300 178.142 -2.842 RESID 14 (E): CA 51.981 51.981 57.230 -5.249 RESID 14 (E): CB 24.994 24.994 29.764 -4.769 RESID 14 (E): H 8.165 8.165 8.300 -0.135 RESID 15 (G): N 110.108 110.108 108.723 1.385 RESID 15 (G): C 171.609 171.609 174.207 -2.598 RESID 15 (G): CA 41.854 41.854 44.642 -2.788 RESID 15 (G): H 8.117 8.117 8.152 -0.035 RESID 16 (V): N 121.792 121.792 120.716 1.076 RESID 16 (V): HA 4.271 4.271 4.206 0.065 RESID 16 (V): C 173.203 173.203 175.746 -2.543 RESID 16 (V): CA 59.283 59.283 61.488 -2.205 RESID 16 (V): CB 30.201 30.201 33.326 -3.125 RESID 16 (V): H 8.190 8.190 8.092 0.098 RESID 17 (L): N 124.682 124.682 127.738 -3.056 RESID 17 (L): HA 4.898 4.898 4.336 0.562 RESID 17 (L): C 174.685 174.685 177.108 -2.423 RESID 17 (L): CA 52.798 52.798 55.674 -2.876 RESID 17 (L): CB 39.136 39.136 42.854 -3.718 RESID 17 (L): H 8.500 8.500 8.462 0.038 RESID 18 (N): N 127.589 127.589 120.238 7.351 RESID 18 (N): HA 5.147 5.147 4.499 0.648 RESID 18 (N): C 171.583 171.583 174.025 -2.442 RESID 18 (N): CA 50.977 50.977 52.311 -1.334 RESID 18 (N): CB 37.143 37.143 38.637 -1.494 RESID 18 (N): H 9.956 9.956 7.945 2.011 RESID 19 (W): N 119.913 119.913 120.574 -0.661 RESID 19 (W): HA 5.058 5.058 4.886 0.172 RESID 19 (W): C 174.918 174.918 177.585 -2.667 RESID 19 (W): CA 55.376 55.376 56.155 -0.779 RESID 19 (W): CB 27.400 27.400 30.162 -2.762 RESID 19 (W): H 7.057 7.057 7.232 -0.175 RESID 20 (G): N 112.934 112.934 111.261 1.673 RESID 20 (G): C 171.436 171.436 173.104 -1.668 RESID 20 (G): CA 40.940 40.940 45.009 -4.069 RESID 20 (G): H 9.622 9.622 8.897 0.725 RESID 21 (S): N 114.752 114.752 114.924 -0.172 RESID 21 (S): HA 5.686 5.686 5.608 0.078 RESID 21 (S): C 170.314 170.314 173.459 -3.145 RESID 21 (S): CA 55.911 55.911 57.407 -1.496 RESID 21 (S): CB 64.070 64.070 66.733 -2.663 RESID 21 (S): H 8.899 8.899 8.468 0.431 RESID 22 (Y): N 118.001 118.001 119.954 -1.953 RESID 22 (Y): HA 5.300 5.300 5.003 0.297 RESID 22 (Y): C 170.760 170.760 173.394 -2.634 RESID 22 (Y): CA 53.650 53.650 56.744 -3.094 RESID 22 (Y): CB 37.824 37.824 40.834 -3.010 RESID 22 (Y): H 8.807 8.807 8.691 0.116 RESID 23 (S): N 109.826 109.826 116.162 -6.336 RESID 23 (S): HA 4.912 4.912 5.246 -0.334 RESID 23 (S): C 169.918 169.918 172.576 -2.658 RESID 23 (S): CA 55.664 55.664 56.944 -1.280 RESID 23 (S): CB 62.361 62.361 66.869 -4.508 RESID 23 (S): H 8.435 8.435 8.346 0.089 RESID 24 (G): N 103.788 103.788 106.791 -3.003 RESID 24 (G): C 170.240 170.240 173.901 -3.661 RESID 24 (G): CA 42.767 42.767 44.778 -2.011 RESID 24 (G): H 7.339 7.339 8.143 -0.804 RESID 25 (E): N 116.420 116.420 120.304 -3.884 RESID 25 (E): HA 4.109 4.109 3.921 0.188 RESID 25 (E): C 173.683 173.683 176.181 -2.498 RESID 25 (E): CA 53.687 53.687 57.578 -3.891 RESID 25 (E): CB 25.146 25.146 28.225 -3.079 RESID 25 (E): H 8.962 8.962 9.007 -0.045 RESID 26 (G): N 106.660 106.660 101.822 4.838 RESID 26 (G): C 171.638 171.638 174.467 -2.829 RESID 26 (G): CA 43.173 43.173 44.961 -1.788 RESID 26 (G): H 8.483 8.483 8.040 0.443 RESID 27 (A): N 123.407 123.407 123.215 0.192 RESID 27 (A): HA 4.647 4.647 4.257 0.390 RESID 27 (A): C 174.232 174.232 175.797 -1.565 RESID 27 (A): CA 49.563 49.563 52.251 -2.688 RESID 27 (A): CB 17.538 17.538 20.027 -2.489 RESID 27 (A): H 7.182 7.182 7.519 -0.337 RESID 28 (K): N 117.590 117.590 120.598 -3.008 RESID 28 (K): HA 4.892 4.892 4.585 0.307 RESID 28 (K): C 171.365 171.365 174.439 -3.074 RESID 28 (K): CA 52.419 52.419 55.716 -3.297 RESID 28 (K): CB 34.544 34.544 36.367 -1.823 RESID 28 (K): H 8.650 8.650 8.640 0.010 RESID 29 (V): N 118.148 118.148 122.657 -4.509 RESID 29 (V): HA 5.241 5.241 4.079 1.162 RESID 29 (V): C 169.809 169.809 175.375 -5.566 RESID 29 (V): CA 57.083 57.083 61.426 -4.343 RESID 29 (V): CB 31.475 31.475 33.720 -2.245 RESID 29 (V): H 8.327 8.327 8.394 -0.067 RESID 30 (S): N 120.964 120.964 123.978 -3.014 RESID 30 (S): HA 4.993 4.993 4.621 0.372 RESID 30 (S): C 170.354 170.354 173.254 -2.900 RESID 30 (S): CA 54.438 54.438 57.504 -3.066 RESID 30 (S): CB 63.262 63.262 64.438 -1.175 RESID 30 (S): H 8.797 8.797 8.081 0.716 RESID 31 (T): N 112.970 112.970 115.746 -2.776 RESID 31 (T): HA 5.618 5.618 4.910 0.708 RESID 31 (T): C 171.857 171.857 174.591 -2.734 RESID 31 (T): CA 56.212 56.212 60.924 -4.712 RESID 31 (T): CB 69.719 69.719 69.869 -0.150 RESID 31 (T): H 8.384 8.384 8.137 0.247 RESID 32 (K): N 119.710 119.710 122.751 -3.041 RESID 32 (K): HA 4.726 4.726 4.605 0.121 RESID 32 (K): C 171.734 171.734 174.896 -3.162 RESID 32 (K): CA 52.973 52.973 54.977 -2.003 RESID 32 (K): CB 34.094 34.094 36.253 -2.159 RESID 32 (K): H 8.530 8.530 8.659 -0.129 RESID 33 (I): N 124.276 124.276 121.780 2.496 RESID 33 (I): HA 4.974 4.974 4.351 0.623 RESID 33 (I): C 173.578 173.578 175.657 -2.079 RESID 33 (I): CA 57.439 57.439 59.426 -1.987 RESID 33 (I): CB 33.463 33.463 38.538 -5.075 RESID 33 (I): H 8.669 8.669 8.396 0.273 RESID 34 (V): N 121.698 121.698 123.246 -1.548 RESID 34 (V): HA 4.867 4.867 4.640 0.227 RESID 34 (V): C 172.702 172.702 174.958 -2.256 RESID 34 (V): CA 56.659 56.659 59.740 -3.081 RESID 34 (V): CB 33.909 33.909 34.181 -0.272 RESID 34 (V): H 8.463 8.463 8.178 0.285 RESID 35 (S): N 115.704 115.704 116.316 -0.612 RESID 35 (S): HA 4.590 4.590 4.577 0.013 RESID 35 (S): CA 58.345 58.345 59.755 -1.410 RESID 35 (S): CB 60.619 60.619 63.531 -2.912 RESID 35 (S): H 8.271 8.271 8.445 -0.174 RESID 36 (G): N 113.970 113.970 110.636 3.334 RESID 36 (G): C 170.257 170.257 173.254 -2.997 RESID 36 (G): CA 40.698 40.698 44.571 -3.873 RESID 36 (G): H 9.267 9.267 8.314 0.953 RESID 37 (K): N 129.227 129.227 119.383 9.844 RESID 37 (K): HA 3.355 3.355 4.301 -0.946 RESID 37 (K): C 174.912 174.912 176.559 -1.647 RESID 37 (K): CA 55.555 55.555 58.521 -2.966 RESID 37 (K): CB 29.409 29.409 32.467 -3.058 RESID 37 (K): H 8.484 8.484 8.620 -0.136 RESID 38 (T): N 109.924 109.924 113.412 -3.488 RESID 38 (T): HA 4.398 4.398 4.517 -0.119 RESID 38 (T): C 171.818 171.818 174.601 -2.783 RESID 38 (T): CA 57.223 57.223 61.116 -3.893 RESID 38 (T): CB 67.805 67.805 70.285 -2.480 RESID 38 (T): H 7.549 7.549 8.165 -0.616 RESID 40 (N): N 129.674 129.674 122.445 7.229 RESID 40 (N): HA 5.523 5.523 5.086 0.437 RESID 40 (N): C 173.717 173.717 174.840 -1.123 RESID 40 (N): CA 50.322 50.322 52.335 -2.013 RESID 40 (N): CB 38.188 38.188 41.193 -3.005 RESID 40 (N): H 10.958 10.958 8.301 2.657 RESID 41 (G): N 111.261 111.261 106.756 4.505 RESID 41 (G): C 166.652 166.652 172.718 -6.066 RESID 41 (G): CA 41.711 41.711 43.367 -1.656 RESID 41 (G): H 9.674 9.674 8.717 0.957 RESID 42 (M): N 119.165 119.165 119.012 0.153 RESID 42 (M): HA 4.849 4.849 4.952 -0.103 RESID 42 (M): C 171.154 171.154 173.543 -2.389 RESID 42 (M): CA 51.503 51.503 54.234 -2.731 RESID 42 (M): CB 33.293 33.293 36.247 -2.954 RESID 42 (M): H 7.550 7.550 8.740 -1.190 RESID 43 (E): N 128.221 128.221 124.498 3.723 RESID 43 (E): HA 4.866 4.866 5.317 -0.451 RESID 43 (E): C 172.612 172.612 174.477 -1.865 RESID 43 (E): CA 51.679 51.679 53.849 -2.170 RESID 43 (E): CB 30.396 30.396 34.161 -3.765 RESID 43 (E): H 9.355 9.355 8.960 0.395 RESID 44 (V): N 131.011 131.011 123.141 7.870 RESID 44 (V): HA 4.362 4.362 4.557 -0.195 RESID 44 (V): C 171.752 171.752 173.954 -2.202 RESID 44 (V): CA 58.335 58.335 59.445 -1.110 RESID 44 (V): CB 28.950 28.950 34.422 -5.472 RESID 44 (V): H 9.002 9.002 8.656 0.346 RESID 45 (S): N 120.764 120.764 119.096 1.668 RESID 45 (S): HA 4.975 4.975 4.519 0.456 RESID 45 (S): C 170.500 170.500 173.251 -2.751 RESID 45 (S): CA 53.547 53.547 56.610 -3.063 RESID 45 (S): CB 61.650 61.650 63.602 -1.952 RESID 45 (S): H 8.511 8.511 8.178 0.333 RESID 46 (Y): N 123.478 123.478 127.424 -3.946 RESID 46 (Y): HA 5.275 5.275 4.650 0.625 RESID 46 (Y): C 171.644 171.644 175.471 -3.827 RESID 46 (Y): CA 52.235 52.235 56.834 -4.599 RESID 46 (Y): CB 37.465 37.465 39.823 -2.358 RESID 46 (Y): H 8.511 8.511 8.716 -0.205 RESID 47 (T): N 118.641 118.641 119.558 -0.917 RESID 47 (T): HA 4.793 4.793 4.621 0.172 RESID 47 (T): C 171.614 171.614 173.644 -2.030 RESID 47 (T): CA 58.267 58.267 61.238 -2.971 RESID 47 (T): CB 68.820 68.820 71.023 -2.203 RESID 47 (T): H 8.935 8.935 8.727 0.208 RESID 48 (G): N 112.467 112.467 112.144 0.323 RESID 48 (G): C 170.521 170.521 172.624 -2.103 RESID 48 (G): CA 42.076 42.076 43.939 -1.863 RESID 48 (G): H 7.723 7.723 8.897 -1.174 RESID 49 (T): N 106.823 106.823 111.976 -5.153 RESID 49 (T): HA 4.913 4.913 4.823 0.090 RESID 49 (T): C 172.529 172.529 175.226 -2.697 RESID 49 (T): CA 57.385 57.385 60.492 -3.107 RESID 49 (T): CB 69.609 69.609 71.135 -1.526 RESID 49 (T): H 8.019 8.019 8.244 -0.225 RESID 51 (D): N 118.095 118.095 119.443 -1.348 RESID 51 (D): HA 5.004 5.004 4.920 0.084 RESID 51 (D): C 172.913 172.913 176.218 -3.305 RESID 51 (D): CA 52.245 52.245 53.343 -1.098 RESID 51 (D): CB 38.770 38.770 42.472 -3.702 RESID 51 (D): H 8.613 8.613 8.527 0.086 RESID 52 (G): N 107.075 107.075 107.350 -0.275 RESID 52 (G): C 169.748 169.748 172.896 -3.148 RESID 52 (G): CA 42.906 42.906 44.414 -1.508 RESID 52 (G): H 7.651 7.651 7.485 0.166 RESID 53 (Y): N 112.556 112.556 113.976 -1.420 RESID 53 (Y): HA 3.621 3.621 4.588 -0.967 RESID 53 (Y): C 169.219 169.219 172.989 -3.770 RESID 53 (Y): CA 52.106 52.106 56.670 -4.564 RESID 53 (Y): CB 39.030 39.030 40.720 -1.690 RESID 53 (Y): H 6.918 6.918 7.884 -0.966 RESID 54 (W): N 112.748 112.748 118.426 -5.678 RESID 54 (W): HA 5.379 5.379 5.719 -0.340 RESID 54 (W): C 171.085 171.085 174.646 -3.561 RESID 54 (W): CA 52.260 52.260 55.326 -3.066 RESID 54 (W): CB 29.975 29.975 33.372 -3.397 RESID 54 (W): H 6.406 6.406 7.705 -1.299 RESID 55 (G): N 108.552 108.552 105.603 2.949 RESID 55 (G): C 168.023 168.023 171.591 -3.568 RESID 55 (G): CA 43.448 43.448 45.463 -2.015 RESID 55 (G): H 8.689 8.689 8.168 0.521 RESID 56 (T): N 113.376 113.376 115.354 -1.978 RESID 56 (T): HA 5.868 5.868 5.160 0.708 RESID 56 (T): C 170.376 170.376 173.748 -3.372 RESID 56 (T): CA 57.238 57.238 61.310 -4.072 RESID 56 (T): CB 69.053 69.053 72.964 -3.911 RESID 56 (T): H 9.518 9.518 8.607 0.911 RESID 57 (V): N 123.361 123.361 125.235 -1.874 RESID 57 (V): HA 5.453 5.453 3.868 1.585 RESID 57 (V): C 169.082 169.082 174.100 -5.018 RESID 57 (V): CA 56.049 56.049 61.340 -5.291 RESID 57 (V): CB 33.347 33.347 34.338 -0.991 RESID 57 (V): H 8.956 8.956 8.651 0.305 RESID 58 (Y): N 131.224 131.224 126.239 4.985 RESID 58 (Y): HA 4.576 4.576 5.255 -0.679 RESID 58 (Y): C 172.050 172.050 173.422 -1.372 RESID 58 (Y): CA 51.582 51.582 56.691 -5.109 RESID 58 (Y): CB 34.961 34.961 42.282 -7.321 RESID 58 (Y): H 8.641 8.641 8.707 -0.066 RESID 59 (S): N 123.126 123.126 122.964 0.162 RESID 59 (S): HA 4.304 4.304 4.755 -0.451 RESID 59 (S): C 170.891 170.891 173.819 -2.928 RESID 59 (S): CA 55.452 55.452 58.231 -2.779 RESID 59 (S): CB 60.048 60.048 63.906 -3.858 RESID 59 (S): H 8.217 8.217 8.818 -0.601 RESID 60 (L): N 126.809 126.809 127.905 -1.096 RESID 60 (L): HA 4.253 4.253 4.880 -0.627 RESID 60 (L): C 173.994 173.994 176.463 -2.469 RESID 60 (L): CA 50.050 50.050 52.421 -2.371 RESID 60 (L): CB 39.357 39.357 42.285 -2.928 RESID 60 (L): H 7.838 7.838 8.646 -0.808 RESID 61 (P): HA 4.573 4.573 4.596 -0.023 RESID 61 (P): C 173.514 173.514 176.020 -2.506 RESID 61 (P): CA 61.252 61.252 63.720 -2.468 RESID 61 (P): CB 29.315 29.315 32.455 -3.140 RESID 62 (D): N 115.943 115.943 118.685 -2.742 RESID 62 (D): HA 4.839 4.839 4.837 0.002 RESID 62 (D): C 172.949 172.949 175.434 -2.485 RESID 62 (D): CA 50.706 50.706 52.930 -2.224 RESID 62 (D): CB 40.031 40.031 43.500 -3.469 RESID 62 (D): H 7.018 7.018 7.702 -0.684 RESID 63 (G): N 112.680 112.680 110.623 2.057 RESID 63 (G): C 170.273 170.273 173.116 -2.843 RESID 63 (G): CA 43.001 43.001 44.759 -1.758 RESID 63 (G): H 8.417 8.417 8.527 -0.110 RESID 64 (D): N 115.221 115.221 118.794 -3.573 RESID 64 (D): HA 5.293 5.293 5.485 -0.192 RESID 64 (D): C 174.354 174.354 174.382 -0.028 RESID 64 (D): CA 50.267 50.267 52.258 -1.991 RESID 64 (D): CB 37.340 37.340 42.611 -5.271 RESID 64 (D): H 7.766 7.766 7.904 -0.138 RESID 65 (W): N 130.747 130.747 125.171 5.576 RESID 65 (W): HA 5.431 5.431 5.065 0.366 RESID 65 (W): C 173.930 173.930 176.242 -2.312 RESID 65 (W): CA 52.044 52.044 58.206 -6.162 RESID 65 (W): CB 26.607 26.607 32.241 -5.634 RESID 65 (W): H 9.687 9.687 8.800 0.887 RESID 66 (S): N 114.151 114.151 115.389 -1.238 RESID 66 (S): HA 4.041 4.041 4.122 -0.081 RESID 66 (S): CA 59.812 59.812 60.678 -0.866 RESID 66 (S): CB 60.892 60.892 62.661 -1.769 RESID 66 (S): H 8.568 8.568 8.297 0.271 RESID 70 (K): N 117.090 117.090 116.280 0.810 RESID 70 (K): HA 4.398 4.398 4.944 -0.546 RESID 70 (K): C 170.030 170.030 174.838 -4.808 RESID 70 (K): CA 50.859 50.859 54.580 -3.721 RESID 70 (K): CB 34.956 34.956 35.735 -0.779 RESID 70 (K): H 8.308 8.308 7.042 1.266 RESID 71 (I): N 118.764 118.764 121.696 -2.932 RESID 71 (I): HA 5.214 5.214 4.633 0.581 RESID 71 (I): C 169.396 169.396 174.256 -4.860 RESID 71 (I): CA 55.333 55.333 59.837 -4.505 RESID 71 (I): CB 39.646 39.646 40.670 -1.024 RESID 71 (I): H 7.816 7.816 8.280 -0.464 RESID 72 (S): N 120.952 120.952 116.401 4.551 RESID 72 (S): HA 5.852 5.852 4.975 0.877 RESID 72 (S): C 170.208 170.208 173.014 -2.806 RESID 72 (S): CA 52.457 52.457 56.392 -3.935 RESID 72 (S): CB 64.125 64.125 66.453 -2.328 RESID 72 (S): H 9.237 9.237 8.407 0.830 RESID 73 (F): N 117.161 117.161 116.587 0.574 RESID 73 (F): HA 5.371 5.371 5.471 -0.100 RESID 73 (F): C 170.381 170.381 174.157 -3.776 RESID 73 (F): CA 53.797 53.797 55.576 -1.779 RESID 73 (F): CB 38.572 38.572 41.655 -3.083 RESID 73 (F): H 8.093 8.093 7.632 0.461 RESID 74 (D): N 120.210 120.210 121.627 -1.417 RESID 74 (D): HA 6.154 6.154 5.348 0.806 RESID 74 (D): C 173.653 173.653 174.538 -0.885 RESID 74 (D): CA 50.896 50.896 54.729 -3.833 RESID 74 (D): CB 41.487 41.487 41.892 -0.404 RESID 74 (D): H 8.993 8.993 8.670 0.323 RESID 75 (I): N 121.051 121.051 125.085 -4.034 RESID 75 (I): HA 6.253 6.253 5.515 0.738 RESID 75 (I): C 171.229 171.229 173.367 -2.138 RESID 75 (I): CA 57.521 57.521 59.526 -2.005 RESID 75 (I): CB 41.521 41.521 41.855 -0.334 RESID 75 (I): H 9.681 9.681 7.882 1.799 RESID 76 (K): N 124.693 124.693 126.165 -1.472 RESID 76 (K): HA 4.831 4.831 5.235 -0.404 RESID 76 (K): C 172.283 172.283 174.512 -2.229 RESID 76 (K): CA 53.402 53.402 54.650 -1.248 RESID 76 (K): CB 32.722 32.722 36.427 -3.705 RESID 76 (K): H 8.454 8.454 9.431 -0.977 RESID 77 (S): N 118.916 118.916 115.122 3.794 RESID 77 (S): HA 4.816 4.816 4.685 0.131 RESID 77 (S): C 172.741 172.741 174.901 -2.160 RESID 77 (S): CA 55.341 55.341 58.000 -2.659 RESID 77 (S): CB 61.792 61.792 64.087 -2.295 RESID 77 (S): H 9.236 9.236 8.796 0.440 RESID 78 (V): N 120.723 120.723 124.195 -3.472 RESID 78 (V): HA 4.334 4.334 4.396 -0.062 RESID 78 (V): C 172.941 172.941 173.813 -0.872 RESID 78 (V): CA 59.795 59.795 60.722 -0.927 RESID 78 (V): CB 30.268 30.268 32.482 -2.214 RESID 78 (V): H 8.132 8.132 8.175 -0.043 RESID 79 (D): N 119.240 119.240 117.636 1.604 RESID 79 (D): HA 4.741 4.741 4.742 -0.001 RESID 79 (D): C 174.199 174.199 177.426 -3.227 RESID 79 (D): CA 51.112 51.112 53.791 -2.679 RESID 79 (D): CB 39.073 39.073 41.856 -2.783 RESID 79 (D): H 8.190 8.190 8.108 0.082 RESID 80 (G): N 108.323 108.323 109.499 -1.176 RESID 80 (G): C 171.858 171.858 173.612 -1.754 RESID 80 (G): CA 43.103 43.103 45.934 -2.831 RESID 80 (G): H 8.275 8.275 8.169 0.106 RESID 81 (S): N 116.291 116.291 116.383 -0.092 RESID 81 (S): HA 4.588 4.588 4.803 -0.215 RESID 81 (S): C 171.588 171.588 174.117 -2.529 RESID 81 (S): CA 55.552 55.552 57.340 -1.788 RESID 81 (S): CB 61.910 61.910 66.226 -4.316 RESID 81 (S): H 8.201 8.201 7.474 0.727 RESID 82 (A): N 128.019 128.019 125.390 2.629 RESID 82 (A): HA 4.962 4.962 4.638 0.324 RESID 82 (A): C 173.332 173.332 176.988 -3.656 RESID 82 (A): CA 49.079 49.079 53.999 -4.920 RESID 82 (A): CB 16.570 16.570 20.041 -3.471 RESID 82 (A): H 8.613 8.613 8.737 -0.124 RESID 83 (N): N 119.651 119.651 114.090 5.561 RESID 83 (N): HA 5.062 5.062 4.735 0.327 RESID 83 (N): C 170.848 170.848 173.446 -2.598 RESID 83 (N): CA 50.760 50.760 52.487 -1.727 RESID 83 (N): CB 38.789 38.789 40.356 -1.567 RESID 83 (N): H 8.153 8.153 7.995 0.158 RESID 84 (E): N 127.150 127.150 120.140 7.010 RESID 84 (E): HA 4.712 4.712 4.848 -0.136 RESID 84 (E): C 171.647 171.647 176.436 -4.789 RESID 84 (E): CA 54.772 54.772 56.650 -1.878 RESID 84 (E): CB 28.701 28.701 30.336 -1.635 RESID 84 (E): H 8.122 8.122 8.530 -0.408 RESID 85 (I): N 117.590 117.590 120.538 -2.948 RESID 85 (I): HA 4.633 4.633 4.712 -0.079 RESID 85 (I): C 171.902 171.902 173.945 -2.043 RESID 85 (I): CA 58.031 58.031 59.266 -1.234 RESID 85 (I): CB 40.252 40.252 41.604 -1.352 RESID 85 (I): H 8.910 8.910 8.808 0.102 RESID 86 (R): N 116.697 116.697 117.673 -0.976 RESID 86 (R): HA 5.396 5.396 5.301 0.095 RESID 86 (R): C 171.787 171.787 175.616 -3.829 RESID 86 (R): CA 53.115 53.115 53.224 -0.109 RESID 86 (R): CB 32.062 32.062 33.682 -1.620 RESID 86 (R): H 9.149 9.149 8.658 0.491 RESID 87 (F): N 123.607 123.607 121.312 2.295 RESID 87 (F): HA 5.488 5.488 5.681 -0.193 RESID 87 (F): CA 53.817 53.817 55.540 -1.723 RESID 87 (F): CB 40.112 40.112 41.489 -1.377 RESID 87 (F): H 9.235 9.235 9.106 0.129 RESID 88 (M): N 129.893 129.893 120.465 9.428 RESID 88 (M): HA 5.836 5.836 5.779 0.057 RESID 88 (M): C 170.768 170.768 174.303 -3.535 RESID 88 (M): CA 51.118 51.118 54.859 -3.741 RESID 88 (M): CB 37.224 37.224 37.410 -0.186 RESID 88 (M): H 8.868 8.868 9.330 -0.462 RESID 89 (I): N 124.630 124.630 123.599 1.031 RESID 89 (I): HA 4.538 4.538 5.030 -0.492 RESID 89 (I): C 171.047 171.047 173.814 -2.767 RESID 89 (I): CA 57.971 57.971 59.428 -1.457 RESID 89 (I): CB 38.920 38.920 42.511 -3.591 RESID 89 (I): H 9.258 9.258 9.316 -0.058 RESID 90 (A): N 128.743 128.743 127.660 1.083 RESID 90 (A): HA 5.666 5.666 5.313 0.353 RESID 90 (A): C 176.041 176.041 176.646 -0.605 RESID 90 (A): CA 46.821 46.821 49.515 -2.694 RESID 90 (A): CB 18.331 18.331 21.690 -3.359 RESID 90 (A): H 8.749 8.749 8.891 -0.142 RESID 91 (E): N 121.616 121.616 124.530 -2.914 RESID 91 (E): HA 4.718 4.718 4.505 0.213 RESID 91 (E): C 174.217 174.217 176.570 -2.353 RESID 91 (E): CA 53.143 53.143 56.646 -3.503 RESID 91 (E): CB 29.847 29.847 31.274 -1.427 RESID 91 (E): H 8.749 8.749 8.302 0.447 RESID 92 (K): N 117.975 117.975 119.393 -1.418 RESID 92 (K): HA 4.369 4.369 4.353 0.016 RESID 92 (K): C 174.743 174.743 176.786 -2.043 RESID 92 (K): CA 54.360 54.360 55.899 -1.539 RESID 92 (K): CB 30.656 30.656 33.345 -2.689 RESID 92 (K): H 8.014 8.014 8.239 -0.225 RESID 93 (S): N 115.092 115.092 116.314 -1.222 RESID 93 (S): HA 4.215 4.215 4.560 -0.345 RESID 93 (S): C 174.964 174.964 177.050 -2.086 RESID 93 (S): CA 53.874 53.874 57.380 -3.506 RESID 93 (S): CB 61.736 61.736 64.079 -2.343 RESID 93 (S): H 8.083 8.083 8.563 -0.480 RESID 94 (I): N 121.880 121.880 122.049 -0.169 RESID 94 (I): HA 4.386 4.386 4.002 0.384 RESID 94 (I): C 174.020 174.020 176.378 -2.358 RESID 94 (I): CA 60.345 60.345 63.078 -2.733 RESID 94 (I): CB 36.001 36.001 37.771 -1.770 RESID 94 (I): H 9.150 9.150 8.449 0.701 RESID 95 (N): N 117.349 117.349 118.431 -1.082 RESID 95 (N): HA 5.055 5.055 4.783 0.272 RESID 95 (N): C 173.659 173.659 175.979 -2.320 RESID 95 (N): CA 49.387 49.387 53.272 -3.885 RESID 95 (N): CB 36.666 36.666 39.298 -2.632 RESID 95 (N): H 8.163 8.163 8.171 -0.008 RESID 96 (G): N 106.957 106.957 108.546 -1.589 RESID 96 (G): C 170.704 170.704 173.742 -3.038 RESID 96 (G): CA 43.319 43.319 45.559 -2.240 RESID 96 (G): H 7.530 7.530 7.902 -0.372 RESID 97 (V): N 119.393 119.393 121.845 -2.452 RESID 97 (V): HA 4.354 4.354 4.244 0.110 RESID 97 (V): C 173.622 173.622 174.837 -1.215 RESID 97 (V): CA 59.142 59.142 61.413 -2.271 RESID 97 (V): CB 30.771 30.771 33.239 -2.468 RESID 97 (V): H 7.650 7.650 7.631 0.019 RESID 98 (G): N 115.075 115.075 115.898 -0.823 RESID 98 (G): C 170.065 170.065 172.574 -2.509 RESID 98 (G): CA 42.739 42.739 45.117 -2.377 RESID 98 (G): H 8.712 8.712 8.745 -0.033 RESID 99 (D): N 119.064 119.064 123.238 -4.174 RESID 99 (D): HA 4.675 4.675 4.901 -0.226 RESID 99 (D): C 172.502 172.502 176.646 -4.144 RESID 99 (D): CA 50.581 50.581 53.546 -2.965 RESID 99 (D): CB 39.195 39.195 43.320 -4.125 RESID 99 (D): H 8.746 8.746 8.519 0.227 RESID 100 (G): N 109.333 109.333 110.111 -0.778 RESID 100 (G): C 167.638 167.638 172.918 -5.280 RESID 100 (G): CA 40.109 40.109 46.224 -6.115 RESID 100 (G): H 8.285 8.285 8.466 -0.181 RESID 101 (E): N 120.835 120.835 124.546 -3.711 RESID 101 (E): HA 4.727 4.727 4.150 0.577 RESID 101 (E): C 173.652 173.652 174.048 -0.396 RESID 101 (E): CA 55.449 55.449 54.465 0.984 RESID 101 (E): CB 31.014 31.014 32.756 -1.742 RESID 101 (E): H 8.339 8.339 7.897 0.442 RESID 102 (H): N 126.597 126.597 124.721 1.876 RESID 102 (H): HA 5.406 5.406 4.898 0.508 RESID 102 (H): C 174.479 174.479 174.073 0.406 RESID 102 (H): CA 52.912 52.912 54.955 -2.043 RESID 102 (H): CB 33.756 33.756 30.696 3.060 RESID 102 (H): H 10.029 10.029 8.163 1.866 RESID 103 (W): N 125.616 125.616 124.396 1.220 RESID 103 (W): HA 5.031 5.031 5.556 -0.525 RESID 103 (W): C 173.236 173.236 175.115 -1.879 RESID 103 (W): CA 54.833 54.833 55.961 -1.128 RESID 103 (W): CB 29.190 29.190 31.651 -2.462 RESID 103 (W): H 9.242 9.242 9.124 0.118 RESID 104 (V): N 114.086 114.086 118.183 -4.097 RESID 104 (V): HA 6.133 6.133 5.657 0.476 RESID 104 (V): C 173.194 173.194 173.822 -0.628 RESID 104 (V): CA 57.329 57.329 59.336 -2.007 RESID 104 (V): CB 35.443 35.443 35.751 -0.308 RESID 104 (V): H 10.273 10.273 9.492 0.781 RESID 105 (Y): N 123.278 123.278 123.193 0.085 RESID 105 (Y): HA 4.660 4.660 4.906 -0.246 RESID 105 (Y): C 172.030 172.030 173.599 -1.569 RESID 105 (Y): CA 56.722 56.722 56.984 -0.262 RESID 105 (Y): CB 40.973 40.973 42.331 -1.357 RESID 105 (Y): H 9.219 9.219 9.218 0.001 RESID 106 (S): N 123.619 123.619 120.417 3.202 RESID 106 (S): HA 5.226 5.226 5.164 0.062 RESID 106 (S): C 170.291 170.291 172.597 -2.306 RESID 106 (S): CA 56.800 56.800 56.699 0.101 RESID 106 (S): CB 61.265 61.265 64.875 -3.610 RESID 106 (S): H 7.768 7.768 7.682 0.086 RESID 107 (I): N 120.192 120.192 119.290 0.902 RESID 107 (I): HA 4.759 4.759 4.387 0.372 RESID 107 (I): C 171.471 171.471 173.562 -2.091 RESID 107 (I): CA 57.011 57.011 59.560 -2.549 RESID 107 (I): CB 39.759 39.759 41.154 -1.395 RESID 107 (I): H 8.942 8.942 8.041 0.901 RESID 108 (T): N 118.723 118.723 115.091 3.632 RESID 108 (T): HA 5.017 5.017 5.225 -0.208 RESID 108 (T): C 170.359 170.359 173.165 -2.806 RESID 108 (T): CA 56.686 56.686 58.244 -1.558 RESID 108 (T): CB 67.488 67.488 70.323 -2.836 RESID 108 (T): H 8.718 8.718 8.139 0.579 RESID 109 (P): HA 4.410 4.410 4.595 -0.185 RESID 109 (P): C 171.443 171.443 176.027 -4.584 RESID 109 (P): CA 59.824 59.824 62.443 -2.619 RESID 109 (P): CB 29.978 29.978 32.842 -2.864 RESID 110 (D): N 122.785 122.785 122.337 0.448 RESID 110 (D): HA 5.148 5.148 4.719 0.429 RESID 110 (D): C 174.113 174.113 177.319 -3.206 RESID 110 (D): CA 50.056 50.056 53.361 -3.305 RESID 110 (D): CB 40.689 40.689 43.009 -2.320 RESID 110 (D): H 9.061 9.061 8.644 0.417 RESID 111 (S): N 112.595 112.595 114.368 -1.773 RESID 111 (S): HA 4.432 4.432 4.465 -0.033 RESID 111 (S): CA 58.333 58.333 59.855 -1.522 RESID 111 (S): CB 61.046 61.046 63.780 -2.734 RESID 111 (S): H 8.435 8.435 8.686 -0.251 RESID 112 (S): N 116.615 116.615 113.537 3.078 RESID 112 (S): HA 4.862 4.862 4.530 0.332 RESID 112 (S): C 170.519 170.519 173.067 -2.548 RESID 112 (S): CA 54.017 54.017 57.088 -3.071 RESID 112 (S): CB 62.948 62.948 65.316 -2.368 RESID 112 (S): H 8.035 8.035 7.645 0.390 RESID 113 (W): N 120.576 120.576 123.470 -2.894 RESID 113 (W): HA 4.554 4.554 4.784 -0.230 RESID 113 (W): C 174.599 174.599 176.715 -2.116 RESID 113 (W): CA 56.882 56.882 55.255 1.627 RESID 113 (W): CB 27.360 27.360 28.843 -1.482 RESID 113 (W): H 8.318 8.318 8.746 -0.428 RESID 114 (K): N 123.372 123.372 125.368 -1.996 RESID 114 (K): HA 4.894 4.894 4.648 0.246 RESID 114 (K): C 172.772 172.772 176.665 -3.893 RESID 114 (K): CA 52.948 52.948 54.701 -1.753 RESID 114 (K): CB 34.250 34.250 33.529 0.721 RESID 114 (K): H 8.782 8.782 8.148 0.634 RESID 115 (T): N 120.929 120.929 119.221 1.708 RESID 115 (T): HA 5.226 5.226 4.429 0.797 RESID 115 (T): C 171.778 171.778 174.672 -2.894 RESID 115 (T): CA 59.671 59.671 63.471 -3.800 RESID 115 (T): CB 66.938 66.938 68.272 -1.334 RESID 115 (T): H 8.689 8.689 8.656 0.033 RESID 116 (I): N 131.929 131.929 129.868 2.061 RESID 116 (I): HA 4.184 4.184 4.156 0.028 RESID 116 (I): C 171.012 171.012 174.956 -3.944 RESID 116 (I): CA 56.357 56.357 60.824 -4.467 RESID 116 (I): CB 34.331 34.331 36.622 -2.291 RESID 116 (I): H 9.470 9.470 9.039 0.431 RESID 117 (E): N 124.514 124.514 127.160 -2.646 RESID 117 (E): HA 4.870 4.870 4.640 0.230 RESID 117 (E): C 173.332 173.332 175.817 -2.485 RESID 117 (E): CA 51.798 51.798 54.659 -2.861 RESID 117 (E): CB 29.693 29.693 28.952 0.741 RESID 117 (E): H 8.089 8.089 8.018 0.071 RESID 118 (I): N 125.005 125.005 124.886 0.119 RESID 118 (I): HA 4.423 4.423 4.263 0.160 RESID 118 (I): C 171.765 171.765 174.456 -2.691 RESID 118 (I): CA 55.640 55.640 57.312 -1.672 RESID 118 (I): CB 37.429 37.429 37.138 0.291 RESID 118 (I): H 9.322 9.322 7.701 1.621 RESID 119 (P): HA 4.837 4.837 5.152 -0.315 RESID 119 (P): C 176.780 176.780 178.964 -2.184 RESID 119 (P): CA 59.404 59.404 61.697 -2.293 RESID 119 (P): CB 29.065 29.065 33.048 -3.983 RESID 120 (F): N 124.627 124.627 119.303 5.324 RESID 120 (F): HA 4.994 4.994 4.221 0.773 RESID 120 (F): C 175.402 175.402 176.905 -1.503 RESID 120 (F): CA 59.272 59.272 60.590 -1.318 RESID 120 (F): CB 35.245 35.245 37.750 -2.505 RESID 120 (F): H 8.160 8.160 8.646 -0.486 RESID 121 (S): N 110.551 110.551 112.683 -2.132 RESID 121 (S): HA 4.647 4.647 3.751 0.896 RESID 121 (S): C 173.187 173.187 175.724 -2.537 RESID 121 (S): CA 57.359 57.359 59.184 -1.825 RESID 121 (S): CB 60.639 60.639 61.859 -1.220 RESID 121 (S): H 8.367 8.367 7.974 0.393 RESID 122 (S): N 117.166 117.166 118.497 -1.331 RESID 122 (S): HA 4.946 4.946 4.362 0.584 RESID 122 (S): C 172.296 172.296 174.244 -1.948 RESID 122 (S): CA 57.525 57.525 58.782 -1.257 RESID 122 (S): CB 61.716 61.716 63.527 -1.811 RESID 122 (S): H 8.537 8.537 7.509 1.028 RESID 123 (F): N 119.840 119.840 121.146 -1.306 RESID 123 (F): HA 4.647 4.647 4.724 -0.077 RESID 123 (F): C 173.527 173.527 176.129 -2.602 RESID 123 (F): CA 58.778 58.778 59.850 -1.072 RESID 123 (F): CB 38.547 38.547 39.883 -1.335 RESID 123 (F): H 7.807 7.807 7.463 0.344 RESID 124 (R): N 120.098 120.098 122.544 -2.446 RESID 124 (R): HA 5.341 5.341 5.018 0.323 RESID 124 (R): C 172.631 172.631 175.234 -2.603 RESID 124 (R): CA 51.325 51.325 53.591 -2.266 RESID 124 (R): CB 30.721 30.721 33.087 -2.366 RESID 124 (R): H 9.297 9.297 9.360 -0.063 RESID 125 (R): N 126.739 126.739 120.876 5.863 RESID 125 (R): HA 2.962 2.962 4.166 -1.204 RESID 125 (R): C 174.319 174.319 176.392 -2.073 RESID 125 (R): CA 55.036 55.036 55.198 -0.162 RESID 125 (R): CB 27.348 27.348 31.557 -4.209 RESID 125 (R): H 8.611 8.611 8.562 0.049 RESID 126 (R): N 126.556 126.556 123.706 2.850 RESID 126 (R): HA 3.964 3.964 4.605 -0.641 RESID 126 (R): C 174.021 174.021 174.603 -0.582 RESID 126 (R): CA 55.538 55.538 55.502 0.035 RESID 126 (R): CB 29.739 29.739 31.848 -2.109 RESID 126 (R): H 7.917 7.917 8.011 -0.094 RESID 127 (L): N 124.550 124.550 125.469 -0.919 RESID 127 (L): HA 4.654 4.654 4.617 0.037 RESID 127 (L): C 175.775 175.775 176.265 -0.490 RESID 127 (L): CA 53.208 53.208 56.360 -3.152 RESID 127 (L): CB 41.378 41.378 42.643 -1.265 RESID 127 (L): H 8.817 8.817 8.624 0.193 RESID 128 (D): N 116.209 116.209 119.235 -3.026 RESID 128 (D): HA 4.549 4.549 4.565 -0.016 RESID 128 (D): C 172.491 172.491 175.142 -2.651 RESID 128 (D): CA 52.492 52.492 54.834 -2.342 RESID 128 (D): CB 36.582 36.582 40.842 -4.260 RESID 128 (D): H 9.072 9.072 8.211 0.861 RESID 129 (Y): N 119.329 119.329 120.809 -1.480 RESID 129 (Y): HA 4.353 4.353 4.529 -0.176 RESID 129 (Y): C 169.992 169.992 174.064 -4.072 RESID 129 (Y): CA 56.345 56.345 57.681 -1.336 RESID 129 (Y): CB 38.447 38.447 38.819 -0.372 RESID 129 (Y): H 7.002 7.002 7.780 -0.778 RESID 130 (Q): N 121.469 121.469 125.069 -3.600 RESID 130 (Q): HA 3.909 3.909 4.244 -0.335 RESID 130 (Q): C 170.223 170.223 173.377 -3.154 RESID 130 (Q): CA 49.789 49.789 52.844 -3.055 RESID 130 (Q): CB 29.625 29.625 31.236 -1.611 RESID 130 (Q): H 6.288 6.288 8.112 -1.824 RESID 132 (P): HA 4.410 4.410 4.414 -0.004 RESID 132 (P): C 175.720 175.720 177.681 -1.961 RESID 132 (P): CA 62.073 62.073 63.583 -1.510 RESID 132 (P): CB 29.115 29.115 32.275 -3.160 RESID 133 (G): N 104.558 104.558 108.743 -4.185 RESID 133 (G): C 171.229 171.229 173.301 -2.072 RESID 133 (G): CA 42.515 42.515 44.781 -2.266 RESID 133 (G): H 8.298 8.298 8.519 -0.221 RESID 134 (Q): N 116.684 116.684 119.481 -2.797 RESID 134 (Q): HA 4.367 4.367 4.884 -0.517 RESID 134 (Q): C 172.815 172.815 175.382 -2.567 RESID 134 (Q): CA 53.804 53.804 53.763 0.041 RESID 134 (Q): CB 24.866 24.866 31.207 -6.341 RESID 134 (Q): H 7.273 7.273 7.531 -0.258 RESID 135 (D): N 118.688 118.688 126.073 -7.385 RESID 135 (D): HA 4.362 4.362 4.438 -0.076 RESID 135 (D): C 174.301 174.301 176.842 -2.541 RESID 135 (D): CA 51.810 51.810 55.678 -3.868 RESID 135 (D): CB 36.904 36.904 41.742 -4.838 RESID 135 (D): H 8.844 8.844 8.793 0.051 RESID 136 (M): N 114.721 114.721 113.416 1.305 RESID 136 (M): HA 4.035 4.035 4.198 -0.163 RESID 136 (M): C 174.252 174.252 176.326 -2.074 RESID 136 (M): CA 54.461 54.461 56.684 -2.223 RESID 136 (M): CB 29.439 29.439 30.114 -0.675 RESID 136 (M): H 7.585 7.585 8.049 -0.464 RESID 137 (S): N 118.130 118.130 113.822 4.308 RESID 137 (S): HA 4.392 4.392 4.453 -0.061 RESID 137 (S): C 174.811 174.811 176.197 -1.386 RESID 137 (S): CA 57.841 57.841 59.296 -1.455 RESID 137 (S): CB 62.369 62.369 63.859 -1.490 RESID 137 (S): H 9.140 9.140 8.685 0.455 RESID 138 (G): N 114.534 114.534 110.928 3.606 RESID 138 (G): C 170.903 170.903 173.867 -2.964 RESID 138 (G): CA 44.197 44.197 45.858 -1.661 RESID 138 (G): H 10.549 10.549 9.166 1.383 RESID 139 (T): N 112.564 112.564 116.370 -3.806 RESID 139 (T): HA 4.538 4.538 4.636 -0.098 RESID 139 (T): C 168.086 168.086 173.014 -4.928 RESID 139 (T): CA 57.132 57.132 60.818 -3.686 RESID 139 (T): CB 68.854 68.854 71.625 -2.771 RESID 139 (T): H 8.504 8.504 7.534 0.970 RESID 140 (L): N 129.971 129.971 126.856 3.115 RESID 140 (L): HA 3.771 3.771 3.945 -0.174 RESID 140 (L): C 172.175 172.175 175.834 -3.659 RESID 140 (L): CA 51.335 51.335 53.860 -2.525 RESID 140 (L): CB 35.872 35.872 41.112 -5.240 RESID 140 (L): H 7.900 7.900 8.078 -0.178 RESID 141 (D): N 132.200 132.200 129.765 2.435 RESID 141 (D): HA 4.704 4.704 4.795 -0.091 RESID 141 (D): C 172.137 172.137 176.003 -3.866 RESID 141 (D): CA 51.692 51.692 53.764 -2.072 RESID 141 (D): CB 38.561 38.561 41.307 -2.746 RESID 141 (D): H 9.101 9.101 9.106 -0.005 RESID 142 (L): N 122.667 122.667 122.908 -0.241 RESID 142 (L): HA 3.740 3.740 4.136 -0.396 RESID 142 (L): CA 53.747 53.747 56.451 -2.704 RESID 142 (L): CB 39.898 39.898 41.141 -1.243 RESID 142 (L): H 7.799 7.799 8.256 -0.457 RESID 143 (D): N 112.789 112.789 117.493 -4.704 RESID 143 (D): HA 4.916 4.916 4.457 0.459 RESID 143 (D): C 173.547 173.547 176.005 -2.458 RESID 143 (D): CA 51.101 51.101 56.047 -4.946 RESID 143 (D): CB 37.298 37.298 40.636 -3.338 RESID 143 (D): H 8.473 8.473 8.481 -0.008 RESID 144 (N): N 120.743 120.743 116.560 4.183 RESID 144 (N): HA 5.079 5.079 4.929 0.150 RESID 144 (N): C 171.278 171.278 173.347 -2.069 RESID 144 (N): CA 49.474 49.474 52.613 -3.139 RESID 144 (N): CB 38.179 38.179 39.228 -1.049 RESID 144 (N): H 7.867 7.867 7.635 0.232 RESID 145 (I): N 122.844 122.844 121.988 0.856 RESID 145 (I): HA 3.840 3.840 4.390 -0.550 RESID 145 (I): C 172.420 172.420 174.399 -1.979 RESID 145 (I): CA 57.861 57.861 59.113 -1.252 RESID 145 (I): CB 33.407 33.407 38.144 -4.737 RESID 145 (I): H 8.770 8.770 8.208 0.562 RESID 146 (D): N 125.428 125.428 126.871 -1.443 RESID 146 (D): HA 4.653 4.653 4.555 0.098 RESID 146 (D): C 172.931 172.931 175.794 -2.863 RESID 146 (D): CA 53.352 53.352 56.024 -2.672 RESID 146 (D): CB 43.912 43.912 43.286 0.626 RESID 146 (D): H 9.355 9.355 8.928 0.427 RESID 147 (S): N 108.442 108.442 110.362 -1.920 RESID 147 (S): HA 5.054 5.054 4.961 0.093 RESID 147 (S): C 169.957 169.957 172.355 -2.398 RESID 147 (S): CA 54.584 54.584 57.609 -3.025 RESID 147 (S): CB 62.518 62.518 65.934 -3.416 RESID 147 (S): H 7.927 7.927 7.582 0.345 RESID 148 (I): N 110.150 110.150 114.564 -4.414 RESID 148 (I): HA 5.649 5.649 5.081 0.568 RESID 148 (I): C 171.932 171.932 173.476 -1.544 RESID 148 (I): CA 56.622 56.622 59.206 -2.584 RESID 148 (I): CB 38.713 38.713 41.521 -2.808 RESID 148 (I): H 8.043 8.043 8.771 -0.728 RESID 149 (H): N 118.612 118.612 121.088 -2.476 RESID 149 (H): HA 6.490 6.490 5.147 1.343 RESID 149 (H): C 174.287 174.287 173.549 0.738 RESID 149 (H): CA 51.902 51.902 54.108 -2.206 RESID 149 (H): CB 33.959 33.959 35.152 -1.193 RESID 149 (H): H 9.331 9.331 8.835 0.496 RESID 150 (F): N 117.037 117.037 119.147 -2.110 RESID 150 (F): HA 5.530 5.530 5.585 -0.055 RESID 150 (F): C 172.808 172.808 174.498 -1.690 RESID 150 (F): CA 56.503 56.503 56.820 -0.317 RESID 150 (F): CB 39.280 39.280 41.754 -2.474 RESID 150 (F): H 8.788 8.788 8.321 0.467 RESID 151 (M): N 119.781 119.781 118.654 1.127 RESID 151 (M): HA 4.664 4.664 4.701 -0.037 RESID 151 (M): C 170.282 170.282 173.327 -3.045 RESID 151 (M): CA 52.146 52.146 54.236 -2.090 RESID 151 (M): CB 34.947 34.947 38.127 -3.180 RESID 151 (M): H 9.761 9.761 9.071 0.690 RESID 152 (Y): N 117.149 117.149 118.085 -0.936 RESID 152 (Y): HA 4.076 4.076 4.729 -0.653 RESID 152 (Y): C 171.554 171.554 173.665 -2.111 RESID 152 (Y): CA 55.345 55.345 54.366 0.979 RESID 152 (Y): CB 36.904 36.904 39.471 -2.567 RESID 152 (Y): H 6.275 6.275 7.832 -1.557 RESID 153 (A): N 121.523 121.523 122.188 -0.665 RESID 153 (A): HA 4.163 4.163 4.262 -0.099 RESID 153 (A): C 173.777 173.777 175.602 -1.825 RESID 153 (A): CA 49.185 49.185 51.700 -2.515 RESID 153 (A): CB 19.965 19.965 19.138 0.827 RESID 153 (A): H 10.019 10.019 8.564 1.455 RESID 154 (N): N 114.643 114.643 115.758 -1.115 RESID 154 (N): HA 5.184 5.184 4.527 0.657 RESID 154 (N): C 173.267 173.267 173.107 0.160 RESID 154 (N): CA 49.915 49.915 51.392 -1.477 RESID 154 (N): CB 36.713 36.713 40.614 -3.901 RESID 154 (N): H 8.141 8.141 6.668 1.473 RESID 156 (K): N 119.099 119.099 121.108 -2.009 RESID 156 (K): HA 4.738 4.738 4.494 0.244 RESID 156 (K): C 173.965 173.965 176.483 -2.518 RESID 156 (K): CA 53.872 53.872 55.735 -1.863 RESID 156 (K): CB 30.426 30.426 33.194 -2.768 RESID 156 (K): H 8.298 8.298 8.081 0.217 RESID 157 (S): N 115.584 115.584 115.210 0.374 RESID 157 (S): HA 5.055 5.055 4.730 0.325 RESID 157 (S): C 169.925 169.925 174.140 -4.215 RESID 157 (S): CA 55.617 55.617 58.074 -2.457 RESID 157 (S): CB 63.180 63.180 65.146 -1.966 RESID 157 (S): H 8.240 8.240 8.524 -0.284 RESID 158 (G): N 108.219 108.219 107.795 0.424 RESID 158 (G): C 168.322 168.322 171.852 -3.530 RESID 158 (G): CA 43.565 43.565 45.908 -2.344 RESID 158 (G): H 6.942 6.942 8.798 -1.856 RESID 159 (K): N 116.608 116.608 121.188 -4.580 RESID 159 (K): HA 5.521 5.521 5.510 0.011 RESID 159 (K): C 172.966 172.966 175.636 -2.670 RESID 159 (K): CA 53.141 53.141 54.763 -1.622 RESID 159 (K): CB 34.705 34.705 35.854 -1.149 RESID 159 (K): H 7.925 7.925 9.082 -1.157 RESID 160 (F): N 121.804 121.804 119.633 2.171 RESID 160 (F): HA 5.525 5.525 5.293 0.232 RESID 160 (F): C 168.125 168.125 172.704 -4.579 RESID 160 (F): CA 53.315 53.315 56.054 -2.739 RESID 160 (F): CB 39.051 39.051 42.643 -3.592 RESID 160 (F): H 8.834 8.834 8.760 0.074 RESID 161 (V): N 119.787 119.787 114.371 5.416 RESID 161 (V): HA 5.378 5.378 5.436 -0.058 RESID 161 (V): C 170.736 170.736 175.337 -4.601 RESID 161 (V): CA 56.656 56.656 59.974 -3.318 RESID 161 (V): CB 31.937 31.937 34.902 -2.965 RESID 161 (V): H 9.277 9.277 9.145 0.132 RESID 162 (V): N 121.357 121.357 122.579 -1.222 RESID 162 (V): HA 5.967 5.967 5.336 0.631 RESID 162 (V): C 170.928 170.928 174.356 -3.428 RESID 162 (V): CA 55.686 55.686 60.728 -5.042 RESID 162 (V): CB 33.842 33.842 36.111 -2.269 RESID 162 (V): H 8.453 8.453 9.326 -0.873 RESID 163 (D): N 119.088 119.088 122.318 -3.230 RESID 163 (D): HA 5.579 5.579 5.396 0.183 RESID 163 (D): C 172.563 172.563 174.664 -2.101 RESID 163 (D): CA 49.482 49.482 51.637 -2.155 RESID 163 (D): CB 42.463 42.463 44.891 -2.428 RESID 163 (D): H 9.233 9.233 8.335 0.898 RESID 164 (N): N 117.316 117.316 116.121 1.195 RESID 164 (N): HA 4.649 4.649 4.286 0.363 RESID 164 (N): C 170.940 170.940 174.340 -3.400 RESID 164 (N): CA 52.672 52.672 54.305 -1.633 RESID 164 (N): CB 35.395 35.395 36.643 -1.248 RESID 164 (N): H 9.864 9.864 8.907 0.957 RESID 165 (I): N 118.660 118.660 120.312 -1.652 RESID 165 (I): HA 5.439 5.439 4.587 0.852 RESID 165 (I): C 173.336 173.336 175.613 -2.277 RESID 165 (I): CA 59.155 59.155 62.133 -2.978 RESID 165 (I): CB 35.187 35.187 37.935 -2.748 RESID 165 (I): H 8.716 8.716 8.173 0.543 RESID 166 (K): N 127.896 127.896 125.242 2.654 RESID 166 (K): HA 5.178 5.178 5.088 0.090 RESID 166 (K): C 170.453 170.453 174.464 -4.011 RESID 166 (K): CA 52.524 52.524 54.253 -1.729 RESID 166 (K): CB 35.246 35.246 36.824 -1.578 RESID 166 (K): H 9.921 9.921 8.931 0.990 RESID 167 (L): N 120.747 120.747 119.692 1.055 RESID 167 (L): HA 4.836 4.836 5.014 -0.178 RESID 167 (L): C 173.703 173.703 175.377 -1.674 RESID 167 (L): CA 50.579 50.579 53.018 -2.439 RESID 167 (L): CB 40.711 40.711 45.645 -4.934 RESID 167 (L): H 8.552 8.552 8.900 -0.348 RESID 168 (I): N 116.914 116.914 120.179 -3.265 RESID 168 (I): HA 4.989 4.989 4.727 0.262 RESID 168 (I): C 173.923 173.923 176.683 -2.760 RESID 168 (I): CA 57.376 57.376 58.695 -1.319 RESID 168 (I): CB 38.938 38.938 37.264 1.674 RESID 168 (I): H 8.523 8.523 8.807 -0.284 RESID 169 (G): N 114.527 114.527 114.256 0.271 RESID 169 (G): C 169.252 169.252 173.423 -4.171 RESID 169 (G): CA 42.925 42.925 44.943 -2.018 RESID 169 (G): H 8.942 8.942 9.017 -0.075 RESID 170 (A): N 123.678 123.678 121.347 2.331 RESID 170 (A): HA 4.424 4.424 4.692 -0.268 RESID 170 (A): C 174.985 174.985 175.897 -0.912 RESID 170 (A): CA 49.344 49.344 50.724 -1.380 RESID 170 (A): CB 17.087 17.087 20.613 -3.526 RESID 170 (A): H 8.321 8.321 7.404 0.917 RESID 171 (L): N 122.139 122.139 119.267 2.872 RESID 171 (L): HA 4.405 4.405 4.575 -0.170 RESID 171 (L): C 174.478 174.478 174.987 -0.509 RESID 171 (L): CA 52.634 52.634 55.053 -2.419 RESID 171 (L): CB 40.111 40.111 42.477 -2.366 RESID 171 (L): H 8.182 8.182 8.206 -0.024 N HA C CA CB H RESID 3 (S): -1.732 ----- -2.225 ----- ----- -0.105 RESID 6 (G): -1.355 ----- -2.707 -2.438 ----- -0.113 RESID 7 (E): -5.808 0.186 -2.709 -1.714 -2.179 0.216 RESID 8 (K): 0.423 -0.124 -2.413 -2.218 -2.193 -0.532 RESID 9 (M): 3.883 0.080 -3.030 -2.644 -5.052 0.259 RESID 10 (L): 8.240 0.025 -2.046 -2.194 -3.299 1.037 RESID 11 (D): -3.633 -0.075 -3.848 -0.313 -2.707 0.392 RESID 12 (D): -0.883 0.262 -1.412 -3.661 -2.646 -0.727 RESID 13 (F): 1.861 0.076 -3.617 0.326 -4.103 1.525 RESID 14 (E): -4.470 0.560 -2.842 -5.249 -4.769 -0.135 RESID 15 (G): 1.385 ----- -2.598 -2.788 ----- -0.035 RESID 16 (V): 1.076 0.065 -2.543 -2.205 -3.125 0.098 RESID 17 (L): -3.056 0.562 -2.423 -2.876 -3.718 0.038 RESID 18 (N): 7.351 0.648 -2.442 -1.334 -1.494 2.011 RESID 19 (W): -0.661 0.172 -2.667 -0.779 -2.762 -0.175 RESID 20 (G): 1.673 ----- -1.668 -4.069 ----- 0.725 RESID 21 (S): -0.172 0.078 -3.145 -1.496 -2.663 0.431 RESID 22 (Y): -1.953 0.297 -2.634 -3.094 -3.010 0.116 RESID 23 (S): -6.336 -0.334 -2.658 -1.280 -4.508 0.089 RESID 24 (G): -3.003 ----- -3.661 -2.011 ----- -0.804 RESID 25 (E): -3.884 0.188 -2.498 -3.891 -3.079 -0.045 RESID 26 (G): 4.838 ----- -2.829 -1.788 ----- 0.443 RESID 27 (A): 0.192 0.390 -1.565 -2.688 -2.489 -0.337 RESID 28 (K): -3.008 0.307 -3.074 -3.297 -1.823 0.010 RESID 29 (V): -4.509 1.162 -5.566 -4.343 -2.245 -0.067 RESID 30 (S): -3.014 0.372 -2.900 -3.066 -1.175 0.716 RESID 31 (T): -2.776 0.708 -2.734 -4.712 -0.150 0.247 RESID 32 (K): -3.041 0.121 -3.162 -2.003 -2.159 -0.129 RESID 33 (I): 2.496 0.623 -2.079 -1.987 -5.075 0.273 RESID 34 (V): -1.548 0.227 -2.256 -3.081 -0.272 0.285 RESID 35 (S): -0.612 0.013 ----- -1.410 -2.912 -0.174 RESID 36 (G): 3.334 ----- -2.997 -3.873 ----- 0.953 RESID 37 (K): 9.844 -0.946 -1.647 -2.966 -3.058 -0.136 RESID 38 (T): -3.488 -0.119 -2.783 -3.893 -2.480 -0.616 RESID 40 (N): 7.229 0.437 -1.123 -2.013 -3.005 2.657 RESID 41 (G): 4.505 ----- -6.066 -1.656 ----- 0.957 RESID 42 (M): 0.153 -0.103 -2.389 -2.731 -2.954 -1.190 RESID 43 (E): 3.723 -0.451 -1.865 -2.170 -3.765 0.395 RESID 44 (V): 7.870 -0.195 -2.202 -1.110 -5.472 0.346 RESID 45 (S): 1.668 0.456 -2.751 -3.063 -1.952 0.333 RESID 46 (Y): -3.946 0.625 -3.827 -4.599 -2.358 -0.205 RESID 47 (T): -0.917 0.172 -2.030 -2.971 -2.203 0.208 RESID 48 (G): 0.323 ----- -2.103 -1.863 ----- -1.174 RESID 49 (T): -5.153 0.090 -2.697 -3.107 -1.526 -0.225 RESID 51 (D): -1.348 0.084 -3.305 -1.098 -3.702 0.086 RESID 52 (G): -0.275 ----- -3.148 -1.508 ----- 0.166 RESID 53 (Y): -1.420 -0.967 -3.770 -4.564 -1.690 -0.966 RESID 54 (W): -5.678 -0.340 -3.561 -3.066 -3.397 -1.299 RESID 55 (G): 2.949 ----- -3.568 -2.015 ----- 0.521 RESID 56 (T): -1.978 0.708 -3.372 -4.072 -3.911 0.911 RESID 57 (V): -1.874 1.585 -5.018 -5.291 -0.991 0.305 RESID 58 (Y): 4.985 -0.679 -1.372 -5.109 -7.321 -0.066 RESID 59 (S): 0.162 -0.451 -2.928 -2.779 -3.858 -0.601 RESID 60 (L): -1.096 -0.627 -2.469 -2.371 -2.928 -0.808 RESID 61 (P): ----- -0.023 -2.506 -2.468 -3.140 ----- RESID 62 (D): -2.742 0.002 -2.485 -2.224 -3.469 -0.684 RESID 63 (G): 2.057 ----- -2.843 -1.758 ----- -0.110 RESID 64 (D): -3.573 -0.192 -0.028 -1.991 -5.271 -0.138 RESID 65 (W): 5.576 0.366 -2.312 -6.162 -5.634 0.887 RESID 66 (S): -1.238 -0.081 ----- -0.866 -1.769 0.271 RESID 70 (K): 0.810 -0.546 -4.808 -3.721 -0.779 1.266 RESID 71 (I): -2.932 0.581 -4.860 -4.505 -1.024 -0.464 RESID 72 (S): 4.551 0.877 -2.806 -3.935 -2.328 0.830 RESID 73 (F): 0.574 -0.100 -3.776 -1.779 -3.083 0.461 RESID 74 (D): -1.417 0.806 -0.885 -3.833 -0.404 0.323 RESID 75 (I): -4.034 0.738 -2.138 -2.005 -0.334 1.799 RESID 76 (K): -1.472 -0.404 -2.229 -1.248 -3.705 -0.977 RESID 77 (S): 3.794 0.131 -2.160 -2.659 -2.295 0.440 RESID 78 (V): -3.472 -0.062 -0.872 -0.927 -2.214 -0.043 RESID 79 (D): 1.604 -0.001 -3.227 -2.679 -2.783 0.082 RESID 80 (G): -1.176 ----- -1.754 -2.831 ----- 0.106 RESID 81 (S): -0.092 -0.215 -2.529 -1.788 -4.316 0.727 RESID 82 (A): 2.629 0.324 -3.656 -4.920 -3.471 -0.124 RESID 83 (N): 5.561 0.327 -2.598 -1.727 -1.567 0.158 RESID 84 (E): 7.010 -0.136 -4.789 -1.878 -1.635 -0.408 RESID 85 (I): -2.948 -0.079 -2.043 -1.234 -1.352 0.102 RESID 86 (R): -0.976 0.095 -3.829 -0.109 -1.620 0.491 RESID 87 (F): 2.295 -0.193 ----- -1.723 -1.377 0.129 RESID 88 (M): 9.428 0.057 -3.535 -3.741 -0.186 -0.462 RESID 89 (I): 1.031 -0.492 -2.767 -1.457 -3.591 -0.058 RESID 90 (A): 1.083 0.353 -0.605 -2.694 -3.359 -0.142 RESID 91 (E): -2.914 0.213 -2.353 -3.503 -1.427 0.447 RESID 92 (K): -1.418 0.016 -2.043 -1.539 -2.689 -0.225 RESID 93 (S): -1.222 -0.345 -2.086 -3.506 -2.343 -0.480 RESID 94 (I): -0.169 0.384 -2.358 -2.733 -1.770 0.701 RESID 95 (N): -1.082 0.272 -2.320 -3.885 -2.632 -0.008 RESID 96 (G): -1.589 ----- -3.038 -2.240 ----- -0.372 RESID 97 (V): -2.452 0.110 -1.215 -2.271 -2.468 0.019 RESID 98 (G): -0.823 ----- -2.509 -2.377 ----- -0.033 RESID 99 (D): -4.174 -0.226 -4.144 -2.965 -4.125 0.227 RESID 100 (G): -0.778 ----- -5.280 -6.115 ----- -0.181 RESID 101 (E): -3.711 0.577 -0.396 0.984 -1.742 0.442 RESID 102 (H): 1.876 0.508 0.406 -2.043 3.060 1.866 RESID 103 (W): 1.220 -0.525 -1.879 -1.128 -2.462 0.118 RESID 104 (V): -4.097 0.476 -0.628 -2.007 -0.308 0.781 RESID 105 (Y): 0.085 -0.246 -1.569 -0.262 -1.357 0.001 RESID 106 (S): 3.202 0.062 -2.306 0.101 -3.610 0.086 RESID 107 (I): 0.902 0.372 -2.091 -2.549 -1.395 0.901 RESID 108 (T): 3.632 -0.208 -2.806 -1.558 -2.836 0.579 RESID 109 (P): ----- -0.185 -4.584 -2.619 -2.864 ----- RESID 110 (D): 0.448 0.429 -3.206 -3.305 -2.320 0.417 RESID 111 (S): -1.773 -0.033 ----- -1.522 -2.734 -0.251 RESID 112 (S): 3.078 0.332 -2.548 -3.071 -2.368 0.390 RESID 113 (W): -2.894 -0.230 -2.116 1.627 -1.482 -0.428 RESID 114 (K): -1.996 0.246 -3.893 -1.753 0.721 0.634 RESID 115 (T): 1.708 0.797 -2.894 -3.800 -1.334 0.033 RESID 116 (I): 2.061 0.028 -3.944 -4.467 -2.291 0.431 RESID 117 (E): -2.646 0.230 -2.485 -2.861 0.741 0.071 RESID 118 (I): 0.119 0.160 -2.691 -1.672 0.291 1.621 RESID 119 (P): ----- -0.315 -2.184 -2.293 -3.983 ----- RESID 120 (F): 5.324 0.773 -1.503 -1.318 -2.505 -0.486 RESID 121 (S): -2.132 0.896 -2.537 -1.825 -1.220 0.393 RESID 122 (S): -1.331 0.584 -1.948 -1.257 -1.811 1.028 RESID 123 (F): -1.306 -0.077 -2.602 -1.072 -1.335 0.344 RESID 124 (R): -2.446 0.323 -2.603 -2.266 -2.366 -0.063 RESID 125 (R): 5.863 -1.204 -2.073 -0.162 -4.209 0.049 RESID 126 (R): 2.850 -0.641 -0.582 0.035 -2.109 -0.094 RESID 127 (L): -0.919 0.037 -0.490 -3.152 -1.265 0.193 RESID 128 (D): -3.026 -0.016 -2.651 -2.342 -4.260 0.861 RESID 129 (Y): -1.480 -0.176 -4.072 -1.336 -0.372 -0.778 RESID 130 (Q): -3.600 -0.335 -3.154 -3.055 -1.611 -1.824 RESID 132 (P): ----- -0.004 -1.961 -1.510 -3.160 ----- RESID 133 (G): -4.185 ----- -2.072 -2.266 ----- -0.221 RESID 134 (Q): -2.797 -0.517 -2.567 0.041 -6.341 -0.258 RESID 135 (D): -7.385 -0.076 -2.541 -3.868 -4.838 0.051 RESID 136 (M): 1.305 -0.163 -2.074 -2.223 -0.675 -0.464 RESID 137 (S): 4.308 -0.061 -1.386 -1.455 -1.490 0.455 RESID 138 (G): 3.606 ----- -2.964 -1.661 ----- 1.383 RESID 139 (T): -3.806 -0.098 -4.928 -3.686 -2.771 0.970 RESID 140 (L): 3.115 -0.174 -3.659 -2.525 -5.240 -0.178 RESID 141 (D): 2.435 -0.091 -3.866 -2.072 -2.746 -0.005 RESID 142 (L): -0.241 -0.396 ----- -2.704 -1.243 -0.457 RESID 143 (D): -4.704 0.459 -2.458 -4.946 -3.338 -0.008 RESID 144 (N): 4.183 0.150 -2.069 -3.139 -1.049 0.232 RESID 145 (I): 0.856 -0.550 -1.979 -1.252 -4.737 0.562 RESID 146 (D): -1.443 0.098 -2.863 -2.672 0.626 0.427 RESID 147 (S): -1.920 0.093 -2.398 -3.025 -3.416 0.345 RESID 148 (I): -4.414 0.568 -1.544 -2.584 -2.808 -0.728 RESID 149 (H): -2.476 1.343 0.738 -2.206 -1.193 0.496 RESID 150 (F): -2.110 -0.055 -1.690 -0.317 -2.474 0.467 RESID 151 (M): 1.127 -0.037 -3.045 -2.090 -3.180 0.690 RESID 152 (Y): -0.936 -0.653 -2.111 0.979 -2.567 -1.557 RESID 153 (A): -0.665 -0.099 -1.825 -2.515 0.827 1.455 RESID 154 (N): -1.115 0.657 0.160 -1.477 -3.901 1.473 RESID 156 (K): -2.009 0.244 -2.518 -1.863 -2.768 0.217 RESID 157 (S): 0.374 0.325 -4.215 -2.457 -1.966 -0.284 RESID 158 (G): 0.424 ----- -3.530 -2.344 ----- -1.856 RESID 159 (K): -4.580 0.011 -2.670 -1.622 -1.149 -1.157 RESID 160 (F): 2.171 0.232 -4.579 -2.739 -3.592 0.074 RESID 161 (V): 5.416 -0.058 -4.601 -3.318 -2.965 0.132 RESID 162 (V): -1.222 0.631 -3.428 -5.042 -2.269 -0.873 RESID 163 (D): -3.230 0.183 -2.101 -2.155 -2.428 0.898 RESID 164 (N): 1.195 0.363 -3.400 -1.633 -1.248 0.957 RESID 165 (I): -1.652 0.852 -2.277 -2.978 -2.748 0.543 RESID 166 (K): 2.654 0.090 -4.011 -1.729 -1.578 0.990 RESID 167 (L): 1.055 -0.178 -1.674 -2.439 -4.934 -0.348 RESID 168 (I): -3.265 0.262 -2.760 -1.319 1.674 -0.284 RESID 169 (G): 0.271 ----- -4.171 -2.018 ----- -0.075 RESID 170 (A): 2.331 -0.268 -0.912 -1.380 -3.526 0.917 RESID 171 (L): 2.872 -0.170 -0.509 -2.419 -2.366 -0.024 DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 157 Average Difference: 0.115 +/- 3.318 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 179 Average Difference: -0.077 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 2.847 ppm Count: 156 Average Difference: 2.613 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 2.726 ppm Count: 160 Average Difference: 2.389 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 2.885 ppm Count: 141 Average Difference: 2.434 +/- 1.556 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 157 Average Difference: -0.155 +/- 0.697 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 126.069 -7.021 RESID 2 (A): HA 4.284 4.284 4.877 -0.593 RESID 2 (A): C 174.144 174.144 177.141 -2.997 RESID 2 (A): CA 48.383 48.383 51.402 -3.019 RESID 2 (A): CB 19.829 19.829 19.803 0.026 RESID 2 (A): H 9.577 9.577 8.297 1.280 RESID 3 (S): N 114.278 114.278 118.009 -3.731 RESID 3 (S): C 173.040 173.040 173.630 -0.590 RESID 3 (S): H 8.152 8.152 8.283 -0.131 RESID 6 (G): N 112.362 112.362 113.992 -1.630 RESID 6 (G): C 170.686 170.686 174.036 -3.350 RESID 6 (G): CA 43.313 43.313 45.407 -2.094 RESID 6 (G): H 8.750 8.750 8.782 -0.032 RESID 7 (E): N 117.722 117.722 119.378 -1.656 RESID 7 (E): HA 5.429 5.429 4.647 0.782 RESID 7 (E): C 172.744 172.744 175.913 -3.169 RESID 7 (E): CA 52.248 52.248 56.271 -4.023 RESID 7 (E): CB 31.170 31.170 30.439 0.730 RESID 7 (E): H 8.078 8.078 7.940 0.138 RESID 8 (K): N 122.832 122.832 122.549 0.283 RESID 8 (K): HA 4.539 4.539 4.726 -0.187 RESID 8 (K): C 171.963 171.963 175.486 -3.523 RESID 8 (K): CA 52.565 52.565 54.386 -1.821 RESID 8 (K): CB 33.185 33.185 34.993 -1.808 RESID 8 (K): H 8.434 8.434 8.839 -0.405 RESID 9 (M): N 128.562 128.562 123.694 4.868 RESID 9 (M): HA 4.536 4.536 4.339 0.197 RESID 9 (M): C 172.911 172.911 175.421 -2.510 RESID 9 (M): CA 53.012 53.012 56.698 -3.686 RESID 9 (M): CB 28.376 28.376 32.102 -3.726 RESID 9 (M): H 8.984 8.984 8.790 0.194 RESID 10 (L): N 129.881 129.881 125.204 4.677 RESID 10 (L): HA 4.664 4.664 4.614 0.050 RESID 10 (L): C 174.887 174.887 177.005 -2.118 RESID 10 (L): CA 53.213 53.213 55.206 -1.993 RESID 10 (L): CB 40.399 40.399 43.501 -3.102 RESID 10 (L): H 9.751 9.751 8.893 0.858 RESID 11 (D): N 115.516 115.516 116.904 -1.388 RESID 11 (D): HA 4.723 4.723 4.770 -0.047 RESID 11 (D): C 170.836 170.836 174.137 -3.301 RESID 11 (D): CA 53.583 53.583 53.874 -0.291 RESID 11 (D): CB 40.219 40.219 43.767 -3.548 RESID 11 (D): H 8.110 8.110 7.668 0.442 RESID 12 (D): N 124.144 124.144 124.618 -0.474 RESID 12 (D): HA 4.851 4.851 4.892 -0.041 RESID 12 (D): C 175.055 175.055 176.727 -1.672 RESID 12 (D): CA 50.310 50.310 51.894 -1.584 RESID 12 (D): CB 38.195 38.195 41.115 -2.920 RESID 12 (D): H 8.053 8.053 8.834 -0.781 RESID 13 (F): N 117.584 117.584 115.798 1.786 RESID 13 (F): HA 4.272 4.272 4.241 0.031 RESID 13 (F): C 171.960 171.960 175.302 -3.342 RESID 13 (F): CA 58.913 58.913 59.115 -0.202 RESID 13 (F): CB 32.175 32.175 36.567 -4.392 RESID 13 (F): H 9.327 9.327 8.157 1.170 RESID 14 (E): N 113.122 113.122 116.907 -3.785 RESID 14 (E): HA 5.049 5.049 4.588 0.461 RESID 14 (E): C 175.300 175.300 177.206 -1.906 RESID 14 (E): CA 51.981 51.981 56.898 -4.917 RESID 14 (E): CB 24.994 24.994 29.714 -4.720 RESID 14 (E): H 8.165 8.165 8.529 -0.364 RESID 15 (G): N 110.108 110.108 107.573 2.535 RESID 15 (G): C 171.609 171.609 173.023 -1.414 RESID 15 (G): CA 41.854 41.854 44.473 -2.619 RESID 15 (G): H 8.117 8.117 7.531 0.586 RESID 16 (V): N 121.792 121.792 120.158 1.634 RESID 16 (V): HA 4.271 4.271 4.044 0.227 RESID 16 (V): C 173.203 173.203 176.419 -3.216 RESID 16 (V): CA 59.283 59.283 62.368 -3.085 RESID 16 (V): CB 30.201 30.201 32.507 -2.306 RESID 16 (V): H 8.190 8.190 8.157 0.033 RESID 17 (L): N 124.682 124.682 125.280 -0.598 RESID 17 (L): HA 4.898 4.898 4.410 0.488 RESID 17 (L): C 174.685 174.685 176.642 -1.957 RESID 17 (L): CA 52.798 52.798 56.067 -3.269 RESID 17 (L): CB 39.136 39.136 42.587 -3.451 RESID 17 (L): H 8.500 8.500 8.418 0.082 RESID 18 (N): N 127.589 127.589 121.991 5.598 RESID 18 (N): HA 5.147 5.147 4.443 0.704 RESID 18 (N): C 171.583 171.583 173.407 -1.824 RESID 18 (N): CA 50.977 50.977 52.070 -1.093 RESID 18 (N): CB 37.143 37.143 38.160 -1.017 RESID 18 (N): H 9.956 9.956 8.100 1.856 RESID 19 (W): N 119.913 119.913 117.989 1.924 RESID 19 (W): HA 5.058 5.058 5.105 -0.047 RESID 19 (W): C 174.918 174.918 177.102 -2.184 RESID 19 (W): CA 55.376 55.376 55.257 0.119 RESID 19 (W): CB 27.400 27.400 32.056 -4.656 RESID 19 (W): H 7.057 7.057 7.166 -0.109 RESID 20 (G): N 112.934 112.934 109.634 3.300 RESID 20 (G): C 171.436 171.436 173.431 -1.995 RESID 20 (G): CA 40.940 40.940 45.722 -4.782 RESID 20 (G): H 9.622 9.622 8.989 0.633 RESID 21 (S): N 114.752 114.752 115.896 -1.144 RESID 21 (S): HA 5.686 5.686 5.100 0.586 RESID 21 (S): C 170.314 170.314 173.445 -3.131 RESID 21 (S): CA 55.911 55.911 57.683 -1.772 RESID 21 (S): CB 64.070 64.070 66.121 -2.051 RESID 21 (S): H 8.899 8.899 8.458 0.441 RESID 22 (Y): N 118.001 118.001 121.330 -3.329 RESID 22 (Y): HA 5.300 5.300 4.990 0.310 RESID 22 (Y): C 170.760 170.760 172.955 -2.195 RESID 22 (Y): CA 53.650 53.650 57.250 -3.600 RESID 22 (Y): CB 37.824 37.824 39.144 -1.320 RESID 22 (Y): H 8.807 8.807 7.906 0.901 RESID 23 (S): N 109.826 109.826 114.997 -5.171 RESID 23 (S): HA 4.912 4.912 4.711 0.201 RESID 23 (S): C 169.918 169.918 172.804 -2.886 RESID 23 (S): CA 55.664 55.664 57.190 -1.526 RESID 23 (S): CB 62.361 62.361 65.659 -3.298 RESID 23 (S): H 8.435 8.435 8.234 0.201 RESID 24 (G): N 103.788 103.788 105.843 -2.055 RESID 24 (G): C 170.240 170.240 172.687 -2.447 RESID 24 (G): CA 42.767 42.767 45.267 -2.500 RESID 24 (G): H 7.339 7.339 8.166 -0.827 RESID 25 (E): N 116.420 116.420 119.375 -2.955 RESID 25 (E): HA 4.109 4.109 3.909 0.200 RESID 25 (E): C 173.683 173.683 176.631 -2.948 RESID 25 (E): CA 53.687 53.687 57.258 -3.571 RESID 25 (E): CB 25.146 25.146 28.587 -3.441 RESID 25 (E): H 8.962 8.962 8.951 0.011 RESID 26 (G): N 106.660 106.660 102.174 4.486 RESID 26 (G): C 171.638 171.638 173.624 -1.986 RESID 26 (G): CA 43.173 43.173 44.737 -1.564 RESID 26 (G): H 8.483 8.483 8.620 -0.137 RESID 27 (A): N 123.407 123.407 122.064 1.343 RESID 27 (A): HA 4.647 4.647 4.353 0.294 RESID 27 (A): C 174.232 174.232 175.832 -1.600 RESID 27 (A): CA 49.563 49.563 51.395 -1.831 RESID 27 (A): CB 17.538 17.538 20.999 -3.461 RESID 27 (A): H 7.182 7.182 7.328 -0.146 RESID 28 (K): N 117.590 117.590 118.096 -0.506 RESID 28 (K): HA 4.892 4.892 4.651 0.241 RESID 28 (K): C 171.365 171.365 174.143 -2.778 RESID 28 (K): CA 52.419 52.419 56.533 -4.114 RESID 28 (K): CB 34.544 34.544 36.537 -1.993 RESID 28 (K): H 8.650 8.650 8.827 -0.177 RESID 29 (V): N 118.148 118.148 120.157 -2.009 RESID 29 (V): HA 5.241 5.241 5.165 0.076 RESID 29 (V): C 169.809 169.809 174.803 -4.994 RESID 29 (V): CA 57.083 57.083 60.063 -2.980 RESID 29 (V): CB 31.475 31.475 34.610 -3.135 RESID 29 (V): H 8.327 8.327 8.338 -0.011 RESID 30 (S): N 120.964 120.964 120.907 0.057 RESID 30 (S): HA 4.993 4.993 4.794 0.199 RESID 30 (S): C 170.354 170.354 173.334 -2.980 RESID 30 (S): CA 54.438 54.438 57.623 -3.185 RESID 30 (S): CB 63.262 63.262 64.838 -1.576 RESID 30 (S): H 8.797 8.797 9.081 -0.284 RESID 31 (T): N 112.970 112.970 118.275 -5.305 RESID 31 (T): HA 5.618 5.618 5.362 0.256 RESID 31 (T): C 171.857 171.857 174.300 -2.443 RESID 31 (T): CA 56.212 56.212 60.144 -3.932 RESID 31 (T): CB 69.719 69.719 70.805 -1.086 RESID 31 (T): H 8.384 8.384 8.252 0.132 RESID 32 (K): N 119.710 119.710 124.058 -4.348 RESID 32 (K): HA 4.726 4.726 4.724 0.002 RESID 32 (K): C 171.734 171.734 175.255 -3.521 RESID 32 (K): CA 52.973 52.973 54.754 -1.781 RESID 32 (K): CB 34.094 34.094 36.497 -2.403 RESID 32 (K): H 8.530 8.530 8.911 -0.381 RESID 33 (I): N 124.276 124.276 123.646 0.630 RESID 33 (I): HA 4.974 4.974 4.589 0.385 RESID 33 (I): C 173.578 173.578 176.237 -2.659 RESID 33 (I): CA 57.439 57.439 61.747 -4.308 RESID 33 (I): CB 33.463 33.463 38.184 -4.721 RESID 33 (I): H 8.669 8.669 8.468 0.201 RESID 34 (V): N 121.698 121.698 123.208 -1.510 RESID 34 (V): HA 4.867 4.867 4.725 0.142 RESID 34 (V): C 172.702 172.702 174.903 -2.201 RESID 34 (V): CA 56.659 56.659 59.145 -2.486 RESID 34 (V): CB 33.909 33.909 34.416 -0.507 RESID 34 (V): H 8.463 8.463 8.517 -0.054 RESID 35 (S): N 115.704 115.704 116.312 -0.608 RESID 35 (S): HA 4.590 4.590 4.559 0.031 RESID 35 (S): CA 58.345 58.345 59.992 -1.647 RESID 35 (S): CB 60.619 60.619 63.619 -3.000 RESID 35 (S): H 8.271 8.271 8.547 -0.276 RESID 36 (G): N 113.970 113.970 111.566 2.404 RESID 36 (G): C 170.257 170.257 173.117 -2.860 RESID 36 (G): CA 40.698 40.698 44.314 -3.616 RESID 36 (G): H 9.267 9.267 8.495 0.772 RESID 37 (K): N 129.227 129.227 118.055 11.172 RESID 37 (K): HA 3.355 3.355 3.899 -0.544 RESID 37 (K): C 174.912 174.912 176.773 -1.861 RESID 37 (K): CA 55.555 55.555 55.802 -0.247 RESID 37 (K): CB 29.409 29.409 33.570 -4.161 RESID 37 (K): H 8.484 8.484 8.190 0.294 RESID 38 (T): N 109.924 109.924 111.014 -1.090 RESID 38 (T): HA 4.398 4.398 4.501 -0.103 RESID 38 (T): C 171.818 171.818 174.281 -2.463 RESID 38 (T): CA 57.223 57.223 60.864 -3.641 RESID 38 (T): CB 67.805 67.805 71.384 -3.579 RESID 38 (T): H 7.549 7.549 8.296 -0.747 RESID 40 (N): N 129.674 129.674 123.294 6.380 RESID 40 (N): HA 5.523 5.523 4.981 0.542 RESID 40 (N): C 173.717 173.717 175.788 -2.071 RESID 40 (N): CA 50.322 50.322 52.600 -2.278 RESID 40 (N): CB 38.188 38.188 40.507 -2.319 RESID 40 (N): H 10.958 10.958 8.786 2.172 RESID 41 (G): N 111.261 111.261 107.127 4.134 RESID 41 (G): C 166.652 166.652 172.410 -5.758 RESID 41 (G): CA 41.711 41.711 43.716 -2.005 RESID 41 (G): H 9.674 9.674 8.942 0.732 RESID 42 (M): N 119.165 119.165 119.841 -0.676 RESID 42 (M): HA 4.849 4.849 5.006 -0.157 RESID 42 (M): C 171.154 171.154 173.828 -2.674 RESID 42 (M): CA 51.503 51.503 53.264 -1.761 RESID 42 (M): CB 33.293 33.293 36.071 -2.778 RESID 42 (M): H 7.550 7.550 8.891 -1.341 RESID 43 (E): N 128.221 128.221 127.422 0.799 RESID 43 (E): HA 4.866 4.866 4.779 0.087 RESID 43 (E): C 172.612 172.612 174.501 -1.889 RESID 43 (E): CA 51.679 51.679 55.313 -3.634 RESID 43 (E): CB 30.396 30.396 32.483 -2.087 RESID 43 (E): H 9.355 9.355 9.182 0.173 RESID 44 (V): N 131.011 131.011 126.896 4.115 RESID 44 (V): HA 4.362 4.362 4.337 0.025 RESID 44 (V): C 171.752 171.752 173.725 -1.973 RESID 44 (V): CA 58.335 58.335 60.415 -2.080 RESID 44 (V): CB 28.950 28.950 34.015 -5.065 RESID 44 (V): H 9.002 9.002 8.734 0.268 RESID 45 (S): N 120.764 120.764 125.931 -5.167 RESID 45 (S): HA 4.975 4.975 5.149 -0.174 RESID 45 (S): C 170.500 170.500 173.125 -2.625 RESID 45 (S): CA 53.547 53.547 57.806 -4.259 RESID 45 (S): CB 61.650 61.650 64.299 -2.649 RESID 45 (S): H 8.511 8.511 8.818 -0.307 RESID 46 (Y): N 123.478 123.478 123.154 0.324 RESID 46 (Y): HA 5.275 5.275 5.344 -0.069 RESID 46 (Y): C 171.644 171.644 173.407 -1.763 RESID 46 (Y): CA 52.235 52.235 55.774 -3.539 RESID 46 (Y): CB 37.465 37.465 41.674 -4.209 RESID 46 (Y): H 8.511 8.511 9.277 -0.766 RESID 47 (T): N 118.641 118.641 119.593 -0.952 RESID 47 (T): HA 4.793 4.793 4.213 0.580 RESID 47 (T): C 171.614 171.614 173.920 -2.306 RESID 47 (T): CA 58.267 58.267 61.833 -3.566 RESID 47 (T): CB 68.820 68.820 69.317 -0.497 RESID 47 (T): H 8.935 8.935 8.541 0.394 RESID 48 (G): N 112.467 112.467 112.428 0.039 RESID 48 (G): C 170.521 170.521 171.897 -1.376 RESID 48 (G): CA 42.076 42.076 42.704 -0.628 RESID 48 (G): H 7.723 7.723 7.181 0.542 RESID 49 (T): N 106.823 106.823 108.358 -1.535 RESID 49 (T): HA 4.913 4.913 4.530 0.383 RESID 49 (T): C 172.529 172.529 175.286 -2.757 RESID 49 (T): CA 57.385 57.385 59.997 -2.612 RESID 49 (T): CB 69.609 69.609 72.151 -2.542 RESID 49 (T): H 8.019 8.019 7.047 0.972 RESID 51 (D): N 118.095 118.095 118.070 0.025 RESID 51 (D): HA 5.004 5.004 4.959 0.045 RESID 51 (D): C 172.913 172.913 176.032 -3.119 RESID 51 (D): CA 52.245 52.245 54.200 -1.955 RESID 51 (D): CB 38.770 38.770 41.805 -3.035 RESID 51 (D): H 8.613 8.613 8.354 0.259 RESID 52 (G): N 107.075 107.075 108.368 -1.293 RESID 52 (G): C 169.748 169.748 172.838 -3.090 RESID 52 (G): CA 42.906 42.906 44.869 -1.963 RESID 52 (G): H 7.651 7.651 7.881 -0.230 RESID 53 (Y): N 112.556 112.556 115.192 -2.636 RESID 53 (Y): HA 3.621 3.621 4.393 -0.772 RESID 53 (Y): C 169.219 169.219 173.026 -3.807 RESID 53 (Y): CA 52.106 52.106 56.267 -4.161 RESID 53 (Y): CB 39.030 39.030 40.420 -1.390 RESID 53 (Y): H 6.918 6.918 8.446 -1.528 RESID 54 (W): N 112.748 112.748 118.854 -6.106 RESID 54 (W): HA 5.379 5.379 5.529 -0.150 RESID 54 (W): C 171.085 171.085 174.842 -3.757 RESID 54 (W): CA 52.260 52.260 54.787 -2.527 RESID 54 (W): CB 29.975 29.975 32.260 -2.285 RESID 54 (W): H 6.406 6.406 7.611 -1.205 RESID 55 (G): N 108.552 108.552 105.982 2.570 RESID 55 (G): C 168.023 168.023 172.388 -4.365 RESID 55 (G): CA 43.448 43.448 45.087 -1.639 RESID 55 (G): H 8.689 8.689 7.866 0.823 RESID 56 (T): N 113.376 113.376 119.483 -6.107 RESID 56 (T): HA 5.868 5.868 4.756 1.112 RESID 56 (T): C 170.376 170.376 173.058 -2.682 RESID 56 (T): CA 57.238 57.238 62.098 -4.860 RESID 56 (T): CB 69.053 69.053 72.629 -3.576 RESID 56 (T): H 9.518 9.518 8.044 1.474 RESID 57 (V): N 123.361 123.361 124.529 -1.168 RESID 57 (V): HA 5.453 5.453 4.359 1.094 RESID 57 (V): C 169.082 169.082 173.943 -4.861 RESID 57 (V): CA 56.049 56.049 61.242 -5.193 RESID 57 (V): CB 33.347 33.347 35.616 -2.269 RESID 57 (V): H 8.956 8.956 8.230 0.726 RESID 58 (Y): N 131.224 131.224 126.643 4.581 RESID 58 (Y): HA 4.576 4.576 5.269 -0.693 RESID 58 (Y): C 172.050 172.050 173.402 -1.352 RESID 58 (Y): CA 51.582 51.582 56.566 -4.984 RESID 58 (Y): CB 34.961 34.961 41.786 -6.825 RESID 58 (Y): H 8.641 8.641 8.516 0.125 RESID 59 (S): N 123.126 123.126 123.686 -0.560 RESID 59 (S): HA 4.304 4.304 4.747 -0.443 RESID 59 (S): C 170.891 170.891 174.035 -3.144 RESID 59 (S): CA 55.452 55.452 56.855 -1.403 RESID 59 (S): CB 60.048 60.048 63.779 -3.732 RESID 59 (S): H 8.217 8.217 8.891 -0.674 RESID 60 (L): N 126.809 126.809 130.009 -3.200 RESID 60 (L): HA 4.253 4.253 4.821 -0.568 RESID 60 (L): C 173.994 173.994 176.044 -2.050 RESID 60 (L): CA 50.050 50.050 53.007 -2.957 RESID 60 (L): CB 39.357 39.357 42.322 -2.965 RESID 60 (L): H 7.838 7.838 8.028 -0.190 RESID 61 (P): HA 4.573 4.573 4.349 0.224 RESID 61 (P): C 173.514 173.514 175.811 -2.297 RESID 61 (P): CA 61.252 61.252 64.562 -3.310 RESID 61 (P): CB 29.315 29.315 31.930 -2.615 RESID 62 (D): N 115.943 115.943 114.919 1.024 RESID 62 (D): HA 4.839 4.839 4.676 0.163 RESID 62 (D): C 172.949 172.949 174.912 -1.963 RESID 62 (D): CA 50.706 50.706 52.827 -2.121 RESID 62 (D): CB 40.031 40.031 41.831 -1.800 RESID 62 (D): H 7.018 7.018 8.081 -1.063 RESID 63 (G): N 112.680 112.680 106.693 5.987 RESID 63 (G): C 170.273 170.273 173.111 -2.838 RESID 63 (G): CA 43.001 43.001 45.334 -2.333 RESID 63 (G): H 8.417 8.417 8.407 0.010 RESID 64 (D): N 115.221 115.221 123.927 -8.706 RESID 64 (D): HA 5.293 5.293 4.778 0.515 RESID 64 (D): C 174.354 174.354 176.290 -1.936 RESID 64 (D): CA 50.267 50.267 53.711 -3.444 RESID 64 (D): CB 37.340 37.340 40.640 -3.300 RESID 64 (D): H 7.766 7.766 8.308 -0.542 RESID 65 (W): N 130.747 130.747 120.267 10.480 RESID 65 (W): HA 5.431 5.431 4.768 0.663 RESID 65 (W): C 173.930 173.930 177.207 -3.277 RESID 65 (W): CA 52.044 52.044 57.010 -4.966 RESID 65 (W): CB 26.607 26.607 29.338 -2.731 RESID 65 (W): H 9.687 9.687 7.774 1.913 RESID 66 (S): N 114.151 114.151 114.022 0.129 RESID 66 (S): HA 4.041 4.041 4.331 -0.290 RESID 66 (S): CA 59.812 59.812 59.804 0.008 RESID 66 (S): CB 60.892 60.892 62.498 -1.606 RESID 66 (S): H 8.568 8.568 8.423 0.145 RESID 70 (K): N 117.090 117.090 116.168 0.922 RESID 70 (K): HA 4.398 4.398 4.619 -0.221 RESID 70 (K): C 170.030 170.030 174.478 -4.448 RESID 70 (K): CA 50.859 50.859 54.746 -3.887 RESID 70 (K): CB 34.956 34.956 36.807 -1.851 RESID 70 (K): H 8.308 8.308 7.601 0.707 RESID 71 (I): N 118.764 118.764 120.884 -2.120 RESID 71 (I): HA 5.214 5.214 4.774 0.440 RESID 71 (I): C 169.396 169.396 174.495 -5.099 RESID 71 (I): CA 55.333 55.333 59.856 -4.524 RESID 71 (I): CB 39.646 39.646 40.763 -1.117 RESID 71 (I): H 7.816 7.816 8.634 -0.818 RESID 72 (S): N 120.952 120.952 118.061 2.891 RESID 72 (S): HA 5.852 5.852 5.613 0.239 RESID 72 (S): C 170.208 170.208 173.564 -3.356 RESID 72 (S): CA 52.457 52.457 56.696 -4.239 RESID 72 (S): CB 64.125 64.125 66.506 -2.381 RESID 72 (S): H 9.237 9.237 8.805 0.432 RESID 73 (F): N 117.161 117.161 117.504 -0.343 RESID 73 (F): HA 5.371 5.371 5.685 -0.314 RESID 73 (F): C 170.381 170.381 173.693 -3.312 RESID 73 (F): CA 53.797 53.797 55.491 -1.694 RESID 73 (F): CB 38.572 38.572 41.943 -3.370 RESID 73 (F): H 8.093 8.093 8.416 -0.323 RESID 74 (D): N 120.210 120.210 119.936 0.274 RESID 74 (D): HA 6.154 6.154 5.771 0.383 RESID 74 (D): C 173.653 173.653 175.278 -1.625 RESID 74 (D): CA 50.896 50.896 54.110 -3.214 RESID 74 (D): CB 41.487 41.487 45.047 -3.561 RESID 74 (D): H 8.993 8.993 9.041 -0.048 RESID 75 (I): N 121.051 121.051 121.644 -0.593 RESID 75 (I): HA 6.253 6.253 5.293 0.960 RESID 75 (I): C 171.229 171.229 173.021 -1.792 RESID 75 (I): CA 57.521 57.521 59.750 -2.229 RESID 75 (I): CB 41.521 41.521 42.706 -1.185 RESID 75 (I): H 9.681 9.681 9.183 0.498 RESID 76 (K): N 124.693 124.693 125.784 -1.091 RESID 76 (K): HA 4.831 4.831 4.996 -0.165 RESID 76 (K): C 172.283 172.283 174.131 -1.848 RESID 76 (K): CA 53.402 53.402 54.046 -0.644 RESID 76 (K): CB 32.722 32.722 36.301 -3.579 RESID 76 (K): H 8.454 8.454 8.888 -0.434 RESID 77 (S): N 118.916 118.916 115.396 3.520 RESID 77 (S): HA 4.816 4.816 4.483 0.333 RESID 77 (S): C 172.741 172.741 174.289 -1.548 RESID 77 (S): CA 55.341 55.341 58.223 -2.882 RESID 77 (S): CB 61.792 61.792 64.003 -2.211 RESID 77 (S): H 9.236 9.236 8.764 0.472 RESID 78 (V): N 120.723 120.723 125.457 -4.734 RESID 78 (V): HA 4.334 4.334 4.295 0.039 RESID 78 (V): C 172.941 172.941 175.387 -2.446 RESID 78 (V): CA 59.795 59.795 61.024 -1.229 RESID 78 (V): CB 30.268 30.268 32.330 -2.062 RESID 78 (V): H 8.132 8.132 8.384 -0.252 RESID 79 (D): N 119.240 119.240 120.660 -1.420 RESID 79 (D): HA 4.741 4.741 4.748 -0.007 RESID 79 (D): C 174.199 174.199 177.344 -3.145 RESID 79 (D): CA 51.112 51.112 54.054 -2.942 RESID 79 (D): CB 39.073 39.073 42.555 -3.482 RESID 79 (D): H 8.190 8.190 7.914 0.276 RESID 80 (G): N 108.323 108.323 108.705 -0.382 RESID 80 (G): C 171.858 171.858 174.894 -3.036 RESID 80 (G): CA 43.103 43.103 45.557 -2.454 RESID 80 (G): H 8.275 8.275 7.889 0.386 RESID 81 (S): N 116.291 116.291 115.197 1.094 RESID 81 (S): HA 4.588 4.588 4.421 0.167 RESID 81 (S): C 171.588 171.588 174.599 -3.011 RESID 81 (S): CA 55.552 55.552 57.998 -2.446 RESID 81 (S): CB 61.910 61.910 64.390 -2.480 RESID 81 (S): H 8.201 8.201 7.434 0.767 RESID 82 (A): N 128.019 128.019 126.326 1.693 RESID 82 (A): HA 4.962 4.962 4.471 0.491 RESID 82 (A): C 173.332 173.332 176.715 -3.383 RESID 82 (A): CA 49.079 49.079 51.431 -2.352 RESID 82 (A): CB 16.570 16.570 17.820 -1.250 RESID 82 (A): H 8.613 8.613 8.371 0.242 RESID 83 (N): N 119.651 119.651 120.935 -1.284 RESID 83 (N): HA 5.062 5.062 4.862 0.200 RESID 83 (N): C 170.848 170.848 173.284 -2.436 RESID 83 (N): CA 50.760 50.760 51.740 -0.980 RESID 83 (N): CB 38.789 38.789 40.771 -1.982 RESID 83 (N): H 8.153 8.153 7.905 0.248 RESID 84 (E): N 127.150 127.150 119.852 7.298 RESID 84 (E): HA 4.712 4.712 4.885 -0.173 RESID 84 (E): C 171.647 171.647 174.837 -3.190 RESID 84 (E): CA 54.772 54.772 55.290 -0.518 RESID 84 (E): CB 28.701 28.701 33.063 -4.362 RESID 84 (E): H 8.122 8.122 8.562 -0.440 RESID 85 (I): N 117.590 117.590 117.493 0.097 RESID 85 (I): HA 4.633 4.633 4.834 -0.201 RESID 85 (I): C 171.902 171.902 173.793 -1.891 RESID 85 (I): CA 58.031 58.031 59.239 -1.208 RESID 85 (I): CB 40.252 40.252 42.449 -2.197 RESID 85 (I): H 8.910 8.910 8.949 -0.039 RESID 86 (R): N 116.697 116.697 118.175 -1.478 RESID 86 (R): HA 5.396 5.396 5.325 0.071 RESID 86 (R): C 171.787 171.787 175.073 -3.286 RESID 86 (R): CA 53.115 53.115 54.460 -1.345 RESID 86 (R): CB 32.062 32.062 34.733 -2.671 RESID 86 (R): H 9.149 9.149 8.795 0.354 RESID 87 (F): N 123.607 123.607 119.751 3.856 RESID 87 (F): HA 5.488 5.488 5.144 0.344 RESID 87 (F): CA 53.817 53.817 56.293 -2.476 RESID 87 (F): CB 40.112 40.112 43.808 -3.696 RESID 87 (F): H 9.235 9.235 9.295 -0.060 RESID 88 (M): N 129.893 129.893 120.803 9.090 RESID 88 (M): HA 5.836 5.836 5.494 0.342 RESID 88 (M): C 170.768 170.768 173.754 -2.986 RESID 88 (M): CA 51.118 51.118 54.728 -3.610 RESID 88 (M): CB 37.224 37.224 37.207 0.017 RESID 88 (M): H 8.868 8.868 8.205 0.663 RESID 89 (I): N 124.630 124.630 123.823 0.807 RESID 89 (I): HA 4.538 4.538 4.929 -0.391 RESID 89 (I): C 171.047 171.047 173.027 -1.980 RESID 89 (I): CA 57.971 57.971 58.800 -0.828 RESID 89 (I): CB 38.920 38.920 42.886 -3.966 RESID 89 (I): H 9.258 9.258 8.986 0.272 RESID 90 (A): N 128.743 128.743 128.888 -0.145 RESID 90 (A): HA 5.666 5.666 5.089 0.577 RESID 90 (A): C 176.041 176.041 176.377 -0.336 RESID 90 (A): CA 46.821 46.821 49.590 -2.769 RESID 90 (A): CB 18.331 18.331 21.298 -2.967 RESID 90 (A): H 8.749 8.749 8.906 -0.157 RESID 91 (E): N 121.616 121.616 123.804 -2.188 RESID 91 (E): HA 4.718 4.718 4.874 -0.156 RESID 91 (E): C 174.217 174.217 177.391 -3.174 RESID 91 (E): CA 53.143 53.143 55.302 -2.159 RESID 91 (E): CB 29.847 29.847 31.669 -1.822 RESID 91 (E): H 8.749 8.749 8.553 0.196 RESID 92 (K): N 117.975 117.975 120.738 -2.763 RESID 92 (K): HA 4.369 4.369 4.452 -0.083 RESID 92 (K): C 174.743 174.743 176.343 -1.600 RESID 92 (K): CA 54.360 54.360 56.339 -1.979 RESID 92 (K): CB 30.656 30.656 33.441 -2.785 RESID 92 (K): H 8.014 8.014 8.300 -0.286 RESID 93 (S): N 115.092 115.092 116.701 -1.609 RESID 93 (S): HA 4.215 4.215 4.430 -0.215 RESID 93 (S): C 174.964 174.964 176.269 -1.305 RESID 93 (S): CA 53.874 53.874 58.510 -4.636 RESID 93 (S): CB 61.736 61.736 63.915 -2.179 RESID 93 (S): H 8.083 8.083 8.660 -0.577 RESID 94 (I): N 121.880 121.880 121.819 0.061 RESID 94 (I): HA 4.386 4.386 4.025 0.361 RESID 94 (I): C 174.020 174.020 176.602 -2.582 RESID 94 (I): CA 60.345 60.345 62.843 -2.498 RESID 94 (I): CB 36.001 36.001 38.063 -2.062 RESID 94 (I): H 9.150 9.150 8.929 0.221 RESID 95 (N): N 117.349 117.349 118.368 -1.019 RESID 95 (N): HA 5.055 5.055 4.856 0.199 RESID 95 (N): C 173.659 173.659 175.689 -2.030 RESID 95 (N): CA 49.387 49.387 52.865 -3.478 RESID 95 (N): CB 36.666 36.666 39.003 -2.337 RESID 95 (N): H 8.163 8.163 8.073 0.090 RESID 96 (G): N 106.957 106.957 107.580 -0.623 RESID 96 (G): C 170.704 170.704 173.904 -3.200 RESID 96 (G): CA 43.319 43.319 45.792 -2.474 RESID 96 (G): H 7.530 7.530 7.783 -0.253 RESID 97 (V): N 119.393 119.393 120.733 -1.340 RESID 97 (V): HA 4.354 4.354 4.411 -0.057 RESID 97 (V): C 173.622 173.622 176.237 -2.615 RESID 97 (V): CA 59.142 59.142 61.702 -2.559 RESID 97 (V): CB 30.771 30.771 33.839 -3.068 RESID 97 (V): H 7.650 7.650 7.488 0.162 RESID 98 (G): N 115.075 115.075 115.605 -0.530 RESID 98 (G): C 170.065 170.065 173.317 -3.252 RESID 98 (G): CA 42.739 42.739 45.194 -2.454 RESID 98 (G): H 8.712 8.712 8.546 0.166 RESID 99 (D): N 119.064 119.064 122.871 -3.807 RESID 99 (D): HA 4.675 4.675 4.955 -0.280 RESID 99 (D): C 172.502 172.502 175.610 -3.108 RESID 99 (D): CA 50.581 50.581 53.523 -2.942 RESID 99 (D): CB 39.195 39.195 44.584 -5.389 RESID 99 (D): H 8.746 8.746 8.185 0.561 RESID 100 (G): N 109.333 109.333 107.662 1.671 RESID 100 (G): C 167.638 167.638 173.587 -5.949 RESID 100 (G): CA 40.109 40.109 44.488 -4.379 RESID 100 (G): H 8.285 8.285 8.545 -0.260 RESID 101 (E): N 120.835 120.835 119.887 0.948 RESID 101 (E): HA 4.727 4.727 4.262 0.465 RESID 101 (E): C 173.652 173.652 176.167 -2.515 RESID 101 (E): CA 55.449 55.449 56.893 -1.444 RESID 101 (E): CB 31.014 31.014 30.648 0.366 RESID 101 (E): H 8.339 8.339 8.068 0.271 RESID 102 (H): N 126.597 126.597 120.418 6.179 RESID 102 (H): HA 5.406 5.406 5.108 0.298 RESID 102 (H): C 174.479 174.479 174.471 0.008 RESID 102 (H): CA 52.912 52.912 54.372 -1.460 RESID 102 (H): CB 33.756 33.756 31.878 1.878 RESID 102 (H): H 10.029 10.029 8.669 1.360 RESID 103 (W): N 125.616 125.616 123.235 2.381 RESID 103 (W): HA 5.031 5.031 5.434 -0.403 RESID 103 (W): C 173.236 173.236 175.107 -1.871 RESID 103 (W): CA 54.833 54.833 56.056 -1.223 RESID 103 (W): CB 29.190 29.190 31.659 -2.469 RESID 103 (W): H 9.242 9.242 9.043 0.199 RESID 104 (V): N 114.086 114.086 118.316 -4.230 RESID 104 (V): HA 6.133 6.133 5.605 0.528 RESID 104 (V): C 173.194 173.194 173.478 -0.284 RESID 104 (V): CA 57.329 57.329 59.720 -2.391 RESID 104 (V): CB 35.443 35.443 35.963 -0.520 RESID 104 (V): H 10.273 10.273 9.509 0.764 RESID 105 (Y): N 123.278 123.278 124.580 -1.302 RESID 105 (Y): HA 4.660 4.660 4.904 -0.244 RESID 105 (Y): C 172.030 172.030 173.441 -1.411 RESID 105 (Y): CA 56.722 56.722 57.128 -0.406 RESID 105 (Y): CB 40.973 40.973 42.028 -1.055 RESID 105 (Y): H 9.219 9.219 8.977 0.242 RESID 106 (S): N 123.619 123.619 118.324 5.295 RESID 106 (S): HA 5.226 5.226 5.267 -0.041 RESID 106 (S): C 170.291 170.291 172.560 -2.269 RESID 106 (S): CA 56.800 56.800 56.609 0.191 RESID 106 (S): CB 61.265 61.265 65.017 -3.752 RESID 106 (S): H 7.768 7.768 7.442 0.326 RESID 107 (I): N 120.192 120.192 118.671 1.521 RESID 107 (I): HA 4.759 4.759 4.495 0.264 RESID 107 (I): C 171.471 171.471 173.285 -1.814 RESID 107 (I): CA 57.011 57.011 59.296 -2.285 RESID 107 (I): CB 39.759 39.759 41.364 -1.605 RESID 107 (I): H 8.942 8.942 9.015 -0.073 RESID 108 (T): N 118.723 118.723 117.009 1.714 RESID 108 (T): HA 5.017 5.017 4.806 0.211 RESID 108 (T): C 170.359 170.359 172.276 -1.917 RESID 108 (T): CA 56.686 56.686 58.511 -1.825 RESID 108 (T): CB 67.488 67.488 70.211 -2.723 RESID 108 (T): H 8.718 8.718 8.276 0.442 RESID 109 (P): HA 4.410 4.410 4.660 -0.250 RESID 109 (P): C 171.443 171.443 175.563 -4.120 RESID 109 (P): CA 59.824 59.824 62.520 -2.696 RESID 109 (P): CB 29.978 29.978 33.653 -3.675 RESID 110 (D): N 122.785 122.785 117.194 5.591 RESID 110 (D): HA 5.148 5.148 4.921 0.227 RESID 110 (D): C 174.113 174.113 177.118 -3.005 RESID 110 (D): CA 50.056 50.056 53.038 -2.982 RESID 110 (D): CB 40.689 40.689 44.493 -3.804 RESID 110 (D): H 9.061 9.061 8.644 0.417 RESID 111 (S): N 112.595 112.595 113.624 -1.029 RESID 111 (S): HA 4.432 4.432 4.447 -0.015 RESID 111 (S): CA 58.333 58.333 59.202 -0.869 RESID 111 (S): CB 61.046 61.046 63.203 -2.157 RESID 111 (S): H 8.435 8.435 8.670 -0.235 RESID 112 (S): N 116.615 116.615 114.472 2.143 RESID 112 (S): HA 4.862 4.862 4.506 0.356 RESID 112 (S): C 170.519 170.519 173.562 -3.043 RESID 112 (S): CA 54.017 54.017 56.407 -2.390 RESID 112 (S): CB 62.948 62.948 65.684 -2.736 RESID 112 (S): H 8.035 8.035 7.371 0.664 RESID 113 (W): N 120.576 120.576 123.605 -3.029 RESID 113 (W): HA 4.554 4.554 4.544 0.010 RESID 113 (W): C 174.599 174.599 176.750 -2.151 RESID 113 (W): CA 56.882 56.882 58.178 -1.296 RESID 113 (W): CB 27.360 27.360 29.830 -2.470 RESID 113 (W): H 8.318 8.318 8.596 -0.278 RESID 114 (K): N 123.372 123.372 124.886 -1.514 RESID 114 (K): HA 4.894 4.894 4.744 0.150 RESID 114 (K): C 172.772 172.772 175.566 -2.794 RESID 114 (K): CA 52.948 52.948 54.488 -1.540 RESID 114 (K): CB 34.250 34.250 36.693 -2.443 RESID 114 (K): H 8.782 8.782 8.684 0.098 RESID 115 (T): N 120.929 120.929 119.291 1.638 RESID 115 (T): HA 5.226 5.226 4.743 0.483 RESID 115 (T): C 171.778 171.778 174.497 -2.719 RESID 115 (T): CA 59.671 59.671 62.638 -2.967 RESID 115 (T): CB 66.938 66.938 69.260 -2.322 RESID 115 (T): H 8.689 8.689 8.472 0.217 RESID 116 (I): N 131.929 131.929 129.356 2.573 RESID 116 (I): HA 4.184 4.184 4.103 0.081 RESID 116 (I): C 171.012 171.012 174.856 -3.844 RESID 116 (I): CA 56.357 56.357 58.380 -2.022 RESID 116 (I): CB 34.331 34.331 35.652 -1.321 RESID 116 (I): H 9.470 9.470 8.782 0.688 RESID 117 (E): N 124.514 124.514 127.004 -2.490 RESID 117 (E): HA 4.870 4.870 4.740 0.130 RESID 117 (E): C 173.332 173.332 175.691 -2.359 RESID 117 (E): CA 51.798 51.798 55.517 -3.719 RESID 117 (E): CB 29.693 29.693 30.450 -0.757 RESID 117 (E): H 8.089 8.089 8.157 -0.068 RESID 118 (I): N 125.005 125.005 123.314 1.691 RESID 118 (I): HA 4.423 4.423 4.442 -0.019 RESID 118 (I): C 171.765 171.765 173.295 -1.530 RESID 118 (I): CA 55.640 55.640 58.175 -2.535 RESID 118 (I): CB 37.429 37.429 40.589 -3.160 RESID 118 (I): H 9.322 9.322 8.621 0.701 RESID 119 (P): HA 4.837 4.837 4.855 -0.018 RESID 119 (P): C 176.780 176.780 177.919 -1.139 RESID 119 (P): CA 59.404 59.404 61.636 -2.232 RESID 119 (P): CB 29.065 29.065 32.706 -3.641 RESID 120 (F): N 124.627 124.627 119.862 4.765 RESID 120 (F): HA 4.994 4.994 4.433 0.561 RESID 120 (F): C 175.402 175.402 178.101 -2.699 RESID 120 (F): CA 59.272 59.272 61.029 -1.757 RESID 120 (F): CB 35.245 35.245 38.220 -2.975 RESID 120 (F): H 8.160 8.160 8.183 -0.023 RESID 121 (S): N 110.551 110.551 113.523 -2.972 RESID 121 (S): HA 4.647 4.647 4.294 0.353 RESID 121 (S): C 173.187 173.187 174.827 -1.640 RESID 121 (S): CA 57.359 57.359 60.777 -3.418 RESID 121 (S): CB 60.639 60.639 62.561 -1.922 RESID 121 (S): H 8.367 8.367 8.634 -0.267 RESID 122 (S): N 117.166 117.166 115.921 1.245 RESID 122 (S): HA 4.946 4.946 4.350 0.596 RESID 122 (S): C 172.296 172.296 173.757 -1.461 RESID 122 (S): CA 57.525 57.525 58.130 -0.605 RESID 122 (S): CB 61.716 61.716 63.339 -1.623 RESID 122 (S): H 8.537 8.537 7.498 1.039 RESID 123 (F): N 119.840 119.840 121.431 -1.591 RESID 123 (F): HA 4.647 4.647 4.774 -0.127 RESID 123 (F): C 173.527 173.527 176.102 -2.575 RESID 123 (F): CA 58.778 58.778 59.435 -0.657 RESID 123 (F): CB 38.547 38.547 39.965 -1.418 RESID 123 (F): H 7.807 7.807 7.516 0.291 RESID 124 (R): N 120.098 120.098 122.416 -2.318 RESID 124 (R): HA 5.341 5.341 5.117 0.224 RESID 124 (R): C 172.631 172.631 174.901 -2.270 RESID 124 (R): CA 51.325 51.325 53.453 -2.128 RESID 124 (R): CB 30.721 30.721 32.962 -2.241 RESID 124 (R): H 9.297 9.297 9.372 -0.075 RESID 125 (R): N 126.739 126.739 120.154 6.585 RESID 125 (R): HA 2.962 2.962 4.885 -1.923 RESID 125 (R): C 174.319 174.319 176.328 -2.009 RESID 125 (R): CA 55.036 55.036 54.380 0.656 RESID 125 (R): CB 27.348 27.348 32.020 -4.672 RESID 125 (R): H 8.611 8.611 8.439 0.172 RESID 126 (R): N 126.556 126.556 122.055 4.501 RESID 126 (R): HA 3.964 3.964 4.525 -0.561 RESID 126 (R): C 174.021 174.021 174.735 -0.714 RESID 126 (R): CA 55.538 55.538 55.194 0.344 RESID 126 (R): CB 29.739 29.739 31.281 -1.542 RESID 126 (R): H 7.917 7.917 8.005 -0.088 RESID 127 (L): N 124.550 124.550 124.839 -0.289 RESID 127 (L): HA 4.654 4.654 4.673 -0.019 RESID 127 (L): C 175.775 175.775 176.274 -0.499 RESID 127 (L): CA 53.208 53.208 55.867 -2.659 RESID 127 (L): CB 41.378 41.378 42.794 -1.416 RESID 127 (L): H 8.817 8.817 8.591 0.226 RESID 128 (D): N 116.209 116.209 119.306 -3.097 RESID 128 (D): HA 4.549 4.549 4.437 0.112 RESID 128 (D): C 172.491 172.491 176.224 -3.733 RESID 128 (D): CA 52.492 52.492 55.055 -2.563 RESID 128 (D): CB 36.582 36.582 40.590 -4.008 RESID 128 (D): H 9.072 9.072 8.420 0.652 RESID 129 (Y): N 119.329 119.329 120.645 -1.316 RESID 129 (Y): HA 4.353 4.353 4.556 -0.203 RESID 129 (Y): C 169.992 169.992 173.898 -3.906 RESID 129 (Y): CA 56.345 56.345 57.876 -1.531 RESID 129 (Y): CB 38.447 38.447 39.355 -0.908 RESID 129 (Y): H 7.002 7.002 7.616 -0.614 RESID 130 (Q): N 121.469 121.469 125.188 -3.719 RESID 130 (Q): HA 3.909 3.909 3.775 0.134 RESID 130 (Q): C 170.223 170.223 173.073 -2.850 RESID 130 (Q): CA 49.789 49.789 52.775 -2.986 RESID 130 (Q): CB 29.625 29.625 31.638 -2.013 RESID 130 (Q): H 6.288 6.288 7.794 -1.506 RESID 132 (P): HA 4.410 4.410 4.320 0.090 RESID 132 (P): C 175.720 175.720 177.107 -1.387 RESID 132 (P): CA 62.073 62.073 64.075 -2.002 RESID 132 (P): CB 29.115 29.115 31.925 -2.810 RESID 133 (G): N 104.558 104.558 108.853 -4.295 RESID 133 (G): C 171.229 171.229 173.560 -2.331 RESID 133 (G): CA 42.515 42.515 43.790 -1.275 RESID 133 (G): H 8.298 8.298 8.665 -0.367 RESID 134 (Q): N 116.684 116.684 119.488 -2.804 RESID 134 (Q): HA 4.367 4.367 4.294 0.073 RESID 134 (Q): C 172.815 172.815 175.241 -2.426 RESID 134 (Q): CA 53.804 53.804 54.450 -0.646 RESID 134 (Q): CB 24.866 24.866 29.426 -4.560 RESID 134 (Q): H 7.273 7.273 7.371 -0.098 RESID 135 (D): N 118.688 118.688 121.971 -3.283 RESID 135 (D): HA 4.362 4.362 4.425 -0.063 RESID 135 (D): C 174.301 174.301 175.220 -0.919 RESID 135 (D): CA 51.810 51.810 55.368 -3.558 RESID 135 (D): CB 36.904 36.904 41.131 -4.227 RESID 135 (D): H 8.844 8.844 8.659 0.185 RESID 136 (M): N 114.721 114.721 124.845 -10.124 RESID 136 (M): HA 4.035 4.035 4.636 -0.601 RESID 136 (M): C 174.252 174.252 176.500 -2.248 RESID 136 (M): CA 54.461 54.461 54.176 0.285 RESID 136 (M): CB 29.439 29.439 32.818 -3.379 RESID 136 (M): H 7.585 7.585 8.398 -0.813 RESID 137 (S): N 118.130 118.130 114.957 3.173 RESID 137 (S): HA 4.392 4.392 4.471 -0.079 RESID 137 (S): C 174.811 174.811 176.249 -1.438 RESID 137 (S): CA 57.841 57.841 59.581 -1.740 RESID 137 (S): CB 62.369 62.369 64.243 -1.874 RESID 137 (S): H 9.140 9.140 8.991 0.149 RESID 138 (G): N 114.534 114.534 110.235 4.299 RESID 138 (G): C 170.903 170.903 174.270 -3.367 RESID 138 (G): CA 44.197 44.197 45.830 -1.633 RESID 138 (G): H 10.549 10.549 8.909 1.640 RESID 139 (T): N 112.564 112.564 114.697 -2.133 RESID 139 (T): HA 4.538 4.538 4.576 -0.038 RESID 139 (T): C 168.086 168.086 172.999 -4.913 RESID 139 (T): CA 57.132 57.132 60.955 -3.823 RESID 139 (T): CB 68.854 68.854 71.890 -3.036 RESID 139 (T): H 8.504 8.504 7.396 1.108 RESID 140 (L): N 129.971 129.971 120.965 9.006 RESID 140 (L): HA 3.771 3.771 4.116 -0.345 RESID 140 (L): C 172.175 172.175 175.697 -3.522 RESID 140 (L): CA 51.335 51.335 54.097 -2.762 RESID 140 (L): CB 35.872 35.872 41.494 -5.622 RESID 140 (L): H 7.900 7.900 7.632 0.268 RESID 141 (D): N 132.200 132.200 125.474 6.726 RESID 141 (D): HA 4.704 4.704 4.836 -0.132 RESID 141 (D): C 172.137 172.137 176.210 -4.073 RESID 141 (D): CA 51.692 51.692 53.341 -1.649 RESID 141 (D): CB 38.561 38.561 41.462 -2.901 RESID 141 (D): H 9.101 9.101 9.099 0.002 RESID 142 (L): N 122.667 122.667 120.297 2.370 RESID 142 (L): HA 3.740 3.740 3.949 -0.209 RESID 142 (L): CA 53.747 53.747 56.849 -3.102 RESID 142 (L): CB 39.898 39.898 41.579 -1.681 RESID 142 (L): H 7.799 7.799 8.204 -0.405 RESID 143 (D): N 112.789 112.789 116.680 -3.891 RESID 143 (D): HA 4.916 4.916 4.472 0.444 RESID 143 (D): C 173.547 173.547 176.300 -2.753 RESID 143 (D): CA 51.101 51.101 56.115 -5.014 RESID 143 (D): CB 37.298 37.298 40.210 -2.912 RESID 143 (D): H 8.473 8.473 8.241 0.232 RESID 144 (N): N 120.743 120.743 115.473 5.270 RESID 144 (N): HA 5.079 5.079 4.881 0.198 RESID 144 (N): C 171.278 171.278 173.423 -2.145 RESID 144 (N): CA 49.474 49.474 51.916 -2.442 RESID 144 (N): CB 38.179 38.179 40.272 -2.093 RESID 144 (N): H 7.867 7.867 7.725 0.142 RESID 145 (I): N 122.844 122.844 119.913 2.931 RESID 145 (I): HA 3.840 3.840 4.366 -0.526 RESID 145 (I): C 172.420 172.420 176.124 -3.704 RESID 145 (I): CA 57.861 57.861 61.214 -3.353 RESID 145 (I): CB 33.407 33.407 37.246 -3.839 RESID 145 (I): H 8.770 8.770 7.558 1.212 RESID 146 (D): N 125.428 125.428 125.438 -0.010 RESID 146 (D): HA 4.653 4.653 4.833 -0.180 RESID 146 (D): C 172.931 172.931 175.489 -2.558 RESID 146 (D): CA 53.352 53.352 54.732 -1.380 RESID 146 (D): CB 43.912 43.912 44.557 -0.645 RESID 146 (D): H 9.355 9.355 9.030 0.325 RESID 147 (S): N 108.442 108.442 110.609 -2.167 RESID 147 (S): HA 5.054 5.054 5.019 0.035 RESID 147 (S): C 169.957 169.957 172.301 -2.344 RESID 147 (S): CA 54.584 54.584 57.433 -2.849 RESID 147 (S): CB 62.518 62.518 65.897 -3.379 RESID 147 (S): H 7.927 7.927 7.423 0.504 RESID 148 (I): N 110.150 110.150 114.159 -4.009 RESID 148 (I): HA 5.649 5.649 4.926 0.723 RESID 148 (I): C 171.932 171.932 173.635 -1.703 RESID 148 (I): CA 56.622 56.622 58.955 -2.333 RESID 148 (I): CB 38.713 38.713 41.547 -2.834 RESID 148 (I): H 8.043 8.043 8.667 -0.624 RESID 149 (H): N 118.612 118.612 119.134 -0.522 RESID 149 (H): HA 6.490 6.490 4.972 1.518 RESID 149 (H): C 174.287 174.287 173.935 0.352 RESID 149 (H): CA 51.902 51.902 54.606 -2.704 RESID 149 (H): CB 33.959 33.959 34.773 -0.814 RESID 149 (H): H 9.331 9.331 7.945 1.386 RESID 150 (F): N 117.037 117.037 119.879 -2.842 RESID 150 (F): HA 5.530 5.530 4.388 1.142 RESID 150 (F): C 172.808 172.808 174.937 -2.129 RESID 150 (F): CA 56.503 56.503 58.583 -2.080 RESID 150 (F): CB 39.280 39.280 40.311 -1.031 RESID 150 (F): H 8.788 8.788 7.910 0.878 RESID 151 (M): N 119.781 119.781 117.288 2.493 RESID 151 (M): HA 4.664 4.664 3.721 0.943 RESID 151 (M): C 170.282 170.282 173.457 -3.175 RESID 151 (M): CA 52.146 52.146 53.956 -1.810 RESID 151 (M): CB 34.947 34.947 37.209 -2.262 RESID 151 (M): H 9.761 9.761 8.487 1.274 RESID 152 (Y): N 117.149 117.149 120.820 -3.671 RESID 152 (Y): HA 4.076 4.076 4.779 -0.703 RESID 152 (Y): C 171.554 171.554 175.211 -3.657 RESID 152 (Y): CA 55.345 55.345 57.121 -1.776 RESID 152 (Y): CB 36.904 36.904 37.660 -0.756 RESID 152 (Y): H 6.275 6.275 8.265 -1.990 RESID 153 (A): N 121.523 121.523 125.763 -4.240 RESID 153 (A): HA 4.163 4.163 4.497 -0.334 RESID 153 (A): C 173.777 173.777 176.166 -2.389 RESID 153 (A): CA 49.185 49.185 51.839 -2.654 RESID 153 (A): CB 19.965 19.965 19.678 0.287 RESID 153 (A): H 10.019 10.019 8.690 1.329 RESID 154 (N): N 114.643 114.643 116.650 -2.007 RESID 154 (N): HA 5.184 5.184 4.929 0.255 RESID 154 (N): C 173.267 173.267 173.887 -0.620 RESID 154 (N): CA 49.915 49.915 52.737 -2.822 RESID 154 (N): CB 36.713 36.713 41.780 -5.067 RESID 154 (N): H 8.141 8.141 8.386 -0.245 RESID 156 (K): N 119.099 119.099 120.828 -1.729 RESID 156 (K): HA 4.738 4.738 4.123 0.615 RESID 156 (K): C 173.965 173.965 175.368 -1.403 RESID 156 (K): CA 53.872 53.872 56.773 -2.901 RESID 156 (K): CB 30.426 30.426 33.136 -2.710 RESID 156 (K): H 8.298 8.298 7.616 0.682 RESID 157 (S): N 115.584 115.584 113.954 1.630 RESID 157 (S): HA 5.055 5.055 4.398 0.657 RESID 157 (S): C 169.925 169.925 174.389 -4.464 RESID 157 (S): CA 55.617 55.617 57.968 -2.351 RESID 157 (S): CB 63.180 63.180 63.868 -0.688 RESID 157 (S): H 8.240 8.240 8.169 0.071 RESID 158 (G): N 108.219 108.219 112.872 -4.653 RESID 158 (G): C 168.322 168.322 171.543 -3.221 RESID 158 (G): CA 43.565 43.565 45.540 -1.975 RESID 158 (G): H 6.942 6.942 8.660 -1.718 RESID 159 (K): N 116.608 116.608 119.266 -2.658 RESID 159 (K): HA 5.521 5.521 5.631 -0.110 RESID 159 (K): C 172.966 172.966 175.469 -2.503 RESID 159 (K): CA 53.141 53.141 55.029 -1.888 RESID 159 (K): CB 34.705 34.705 36.732 -2.027 RESID 159 (K): H 7.925 7.925 8.372 -0.447 RESID 160 (F): N 121.804 121.804 118.511 3.293 RESID 160 (F): HA 5.525 5.525 4.914 0.611 RESID 160 (F): C 168.125 168.125 172.409 -4.284 RESID 160 (F): CA 53.315 53.315 56.722 -3.408 RESID 160 (F): CB 39.051 39.051 42.052 -3.001 RESID 160 (F): H 8.834 8.834 8.894 -0.060 RESID 161 (V): N 119.787 119.787 119.642 0.145 RESID 161 (V): HA 5.378 5.378 4.906 0.472 RESID 161 (V): C 170.736 170.736 174.962 -4.226 RESID 161 (V): CA 56.656 56.656 60.400 -3.744 RESID 161 (V): CB 31.937 31.937 34.513 -2.576 RESID 161 (V): H 9.277 9.277 8.579 0.698 RESID 162 (V): N 121.357 121.357 119.074 2.283 RESID 162 (V): HA 5.967 5.967 5.629 0.338 RESID 162 (V): C 170.928 170.928 174.375 -3.447 RESID 162 (V): CA 55.686 55.686 58.525 -2.839 RESID 162 (V): CB 33.842 33.842 35.847 -2.006 RESID 162 (V): H 8.453 8.453 9.106 -0.653 RESID 163 (D): N 119.088 119.088 120.793 -1.705 RESID 163 (D): HA 5.579 5.579 5.487 0.092 RESID 163 (D): C 172.563 172.563 174.854 -2.291 RESID 163 (D): CA 49.482 49.482 53.364 -3.882 RESID 163 (D): CB 42.463 42.463 45.026 -2.563 RESID 163 (D): H 9.233 9.233 9.116 0.117 RESID 164 (N): N 117.316 117.316 117.807 -0.491 RESID 164 (N): HA 4.649 4.649 4.580 0.069 RESID 164 (N): C 170.940 170.940 175.078 -4.138 RESID 164 (N): CA 52.672 52.672 54.340 -1.668 RESID 164 (N): CB 35.395 35.395 37.762 -2.367 RESID 164 (N): H 9.864 9.864 8.747 1.117 RESID 165 (I): N 118.660 118.660 119.239 -0.579 RESID 165 (I): HA 5.439 5.439 4.548 0.891 RESID 165 (I): C 173.336 173.336 175.600 -2.264 RESID 165 (I): CA 59.155 59.155 62.631 -3.476 RESID 165 (I): CB 35.187 35.187 37.619 -2.432 RESID 165 (I): H 8.716 8.716 8.581 0.135 RESID 166 (K): N 127.896 127.896 124.330 3.566 RESID 166 (K): HA 5.178 5.178 5.209 -0.031 RESID 166 (K): C 170.453 170.453 174.151 -3.698 RESID 166 (K): CA 52.524 52.524 54.676 -2.152 RESID 166 (K): CB 35.246 35.246 36.927 -1.681 RESID 166 (K): H 9.921 9.921 9.180 0.741 RESID 167 (L): N 120.747 120.747 122.258 -1.511 RESID 167 (L): HA 4.836 4.836 4.978 -0.142 RESID 167 (L): C 173.703 173.703 174.691 -0.988 RESID 167 (L): CA 50.579 50.579 53.407 -2.829 RESID 167 (L): CB 40.711 40.711 45.489 -4.779 RESID 167 (L): H 8.552 8.552 8.858 -0.306 RESID 168 (I): N 116.914 116.914 124.227 -7.313 RESID 168 (I): HA 4.989 4.989 4.654 0.335 RESID 168 (I): C 173.923 173.923 175.729 -1.806 RESID 168 (I): CA 57.376 57.376 58.519 -1.143 RESID 168 (I): CB 38.938 38.938 39.307 -0.369 RESID 168 (I): H 8.523 8.523 9.253 -0.730 RESID 169 (G): N 114.527 114.527 113.492 1.035 RESID 169 (G): C 169.252 169.252 173.720 -4.468 RESID 169 (G): CA 42.925 42.925 43.671 -0.746 RESID 169 (G): H 8.942 8.942 8.073 0.869 RESID 170 (A): N 123.678 123.678 121.171 2.507 RESID 170 (A): HA 4.424 4.424 4.230 0.194 RESID 170 (A): C 174.985 174.985 176.882 -1.897 RESID 170 (A): CA 49.344 49.344 52.350 -3.006 RESID 170 (A): CB 17.087 17.087 19.219 -2.132 RESID 170 (A): H 8.321 8.321 8.092 0.229 RESID 171 (L): N 122.139 122.139 118.994 3.145 RESID 171 (L): HA 4.405 4.405 4.877 -0.472 RESID 171 (L): C 174.478 174.478 175.468 -0.990 RESID 171 (L): CA 52.634 52.634 54.809 -2.175 RESID 171 (L): CB 40.111 40.111 43.493 -3.382 RESID 171 (L): H 8.182 8.182 8.238 -0.056 N HA C CA CB H RESID 3 (S): -3.731 ----- -0.590 ----- ----- -0.131 RESID 6 (G): -1.630 ----- -3.350 -2.094 ----- -0.032 RESID 7 (E): -1.656 0.782 -3.169 -4.023 0.730 0.138 RESID 8 (K): 0.283 -0.187 -3.523 -1.821 -1.808 -0.405 RESID 9 (M): 4.868 0.197 -2.510 -3.686 -3.726 0.194 RESID 10 (L): 4.677 0.050 -2.118 -1.993 -3.102 0.858 RESID 11 (D): -1.388 -0.047 -3.301 -0.291 -3.548 0.442 RESID 12 (D): -0.474 -0.041 -1.672 -1.584 -2.920 -0.781 RESID 13 (F): 1.786 0.031 -3.342 -0.202 -4.392 1.170 RESID 14 (E): -3.785 0.461 -1.906 -4.917 -4.720 -0.364 RESID 15 (G): 2.535 ----- -1.414 -2.619 ----- 0.586 RESID 16 (V): 1.634 0.227 -3.216 -3.085 -2.306 0.033 RESID 17 (L): -0.598 0.488 -1.957 -3.269 -3.451 0.082 RESID 18 (N): 5.598 0.704 -1.824 -1.093 -1.017 1.856 RESID 19 (W): 1.924 -0.047 -2.184 0.119 -4.656 -0.109 RESID 20 (G): 3.300 ----- -1.995 -4.782 ----- 0.633 RESID 21 (S): -1.144 0.586 -3.131 -1.772 -2.051 0.441 RESID 22 (Y): -3.329 0.310 -2.195 -3.600 -1.320 0.901 RESID 23 (S): -5.171 0.201 -2.886 -1.526 -3.298 0.201 RESID 24 (G): -2.055 ----- -2.447 -2.500 ----- -0.827 RESID 25 (E): -2.955 0.200 -2.948 -3.571 -3.441 0.011 RESID 26 (G): 4.486 ----- -1.986 -1.564 ----- -0.137 RESID 27 (A): 1.343 0.294 -1.600 -1.831 -3.461 -0.146 RESID 28 (K): -0.506 0.241 -2.778 -4.114 -1.993 -0.177 RESID 29 (V): -2.009 0.076 -4.994 -2.980 -3.135 -0.011 RESID 30 (S): 0.057 0.199 -2.980 -3.185 -1.576 -0.284 RESID 31 (T): -5.305 0.256 -2.443 -3.932 -1.086 0.132 RESID 32 (K): -4.348 0.002 -3.521 -1.781 -2.403 -0.381 RESID 33 (I): 0.630 0.385 -2.659 -4.308 -4.721 0.201 RESID 34 (V): -1.510 0.142 -2.201 -2.486 -0.507 -0.054 RESID 35 (S): -0.608 0.031 ----- -1.647 -3.000 -0.276 RESID 36 (G): 2.404 ----- -2.860 -3.616 ----- 0.772 RESID 37 (K): 11.172 -0.544 -1.861 -0.247 -4.161 0.294 RESID 38 (T): -1.090 -0.103 -2.463 -3.641 -3.579 -0.747 RESID 40 (N): 6.380 0.542 -2.071 -2.278 -2.319 2.172 RESID 41 (G): 4.134 ----- -5.758 -2.005 ----- 0.732 RESID 42 (M): -0.676 -0.157 -2.674 -1.761 -2.778 -1.341 RESID 43 (E): 0.799 0.087 -1.889 -3.634 -2.087 0.173 RESID 44 (V): 4.115 0.025 -1.973 -2.080 -5.065 0.268 RESID 45 (S): -5.167 -0.174 -2.625 -4.259 -2.649 -0.307 RESID 46 (Y): 0.324 -0.069 -1.763 -3.539 -4.209 -0.766 RESID 47 (T): -0.952 0.580 -2.306 -3.566 -0.497 0.394 RESID 48 (G): 0.039 ----- -1.376 -0.628 ----- 0.542 RESID 49 (T): -1.535 0.383 -2.757 -2.612 -2.542 0.972 RESID 51 (D): 0.025 0.045 -3.119 -1.955 -3.035 0.259 RESID 52 (G): -1.293 ----- -3.090 -1.963 ----- -0.230 RESID 53 (Y): -2.636 -0.772 -3.807 -4.161 -1.390 -1.528 RESID 54 (W): -6.106 -0.150 -3.757 -2.527 -2.285 -1.205 RESID 55 (G): 2.570 ----- -4.365 -1.639 ----- 0.823 RESID 56 (T): -6.107 1.112 -2.682 -4.860 -3.576 1.474 RESID 57 (V): -1.168 1.094 -4.861 -5.193 -2.269 0.726 RESID 58 (Y): 4.581 -0.693 -1.352 -4.984 -6.825 0.125 RESID 59 (S): -0.560 -0.443 -3.144 -1.403 -3.732 -0.674 RESID 60 (L): -3.200 -0.568 -2.050 -2.957 -2.965 -0.190 RESID 61 (P): ----- 0.224 -2.297 -3.310 -2.615 ----- RESID 62 (D): 1.024 0.163 -1.963 -2.121 -1.800 -1.063 RESID 63 (G): 5.987 ----- -2.838 -2.333 ----- 0.010 RESID 64 (D): -8.706 0.515 -1.936 -3.444 -3.300 -0.542 RESID 65 (W): 10.480 0.663 -3.277 -4.966 -2.731 1.913 RESID 66 (S): 0.129 -0.290 ----- 0.008 -1.606 0.145 RESID 70 (K): 0.922 -0.221 -4.448 -3.887 -1.851 0.707 RESID 71 (I): -2.120 0.440 -5.099 -4.524 -1.117 -0.818 RESID 72 (S): 2.891 0.239 -3.356 -4.239 -2.381 0.432 RESID 73 (F): -0.343 -0.314 -3.312 -1.694 -3.370 -0.323 RESID 74 (D): 0.274 0.383 -1.625 -3.214 -3.561 -0.048 RESID 75 (I): -0.593 0.960 -1.792 -2.229 -1.185 0.498 RESID 76 (K): -1.091 -0.165 -1.848 -0.644 -3.579 -0.434 RESID 77 (S): 3.520 0.333 -1.548 -2.882 -2.211 0.472 RESID 78 (V): -4.734 0.039 -2.446 -1.229 -2.062 -0.252 RESID 79 (D): -1.420 -0.007 -3.145 -2.942 -3.482 0.276 RESID 80 (G): -0.382 ----- -3.036 -2.454 ----- 0.386 RESID 81 (S): 1.094 0.167 -3.011 -2.446 -2.480 0.767 RESID 82 (A): 1.693 0.491 -3.383 -2.352 -1.250 0.242 RESID 83 (N): -1.284 0.200 -2.436 -0.980 -1.982 0.248 RESID 84 (E): 7.298 -0.173 -3.190 -0.518 -4.362 -0.440 RESID 85 (I): 0.097 -0.201 -1.891 -1.208 -2.197 -0.039 RESID 86 (R): -1.478 0.071 -3.286 -1.345 -2.671 0.354 RESID 87 (F): 3.856 0.344 ----- -2.476 -3.696 -0.060 RESID 88 (M): 9.090 0.342 -2.986 -3.610 0.017 0.663 RESID 89 (I): 0.807 -0.391 -1.980 -0.828 -3.966 0.272 RESID 90 (A): -0.145 0.577 -0.336 -2.769 -2.967 -0.157 RESID 91 (E): -2.188 -0.156 -3.174 -2.159 -1.822 0.196 RESID 92 (K): -2.763 -0.083 -1.600 -1.979 -2.785 -0.286 RESID 93 (S): -1.609 -0.215 -1.305 -4.636 -2.179 -0.577 RESID 94 (I): 0.061 0.361 -2.582 -2.498 -2.062 0.221 RESID 95 (N): -1.019 0.199 -2.030 -3.478 -2.337 0.090 RESID 96 (G): -0.623 ----- -3.200 -2.474 ----- -0.253 RESID 97 (V): -1.340 -0.057 -2.615 -2.559 -3.068 0.162 RESID 98 (G): -0.530 ----- -3.252 -2.454 ----- 0.166 RESID 99 (D): -3.807 -0.280 -3.108 -2.942 -5.389 0.561 RESID 100 (G): 1.671 ----- -5.949 -4.379 ----- -0.260 RESID 101 (E): 0.948 0.465 -2.515 -1.444 0.366 0.271 RESID 102 (H): 6.179 0.298 0.008 -1.460 1.878 1.360 RESID 103 (W): 2.381 -0.403 -1.871 -1.223 -2.469 0.199 RESID 104 (V): -4.230 0.528 -0.284 -2.391 -0.520 0.764 RESID 105 (Y): -1.302 -0.244 -1.411 -0.406 -1.055 0.242 RESID 106 (S): 5.295 -0.041 -2.269 0.191 -3.752 0.326 RESID 107 (I): 1.521 0.264 -1.814 -2.285 -1.605 -0.073 RESID 108 (T): 1.714 0.211 -1.917 -1.825 -2.723 0.442 RESID 109 (P): ----- -0.250 -4.120 -2.696 -3.675 ----- RESID 110 (D): 5.591 0.227 -3.005 -2.982 -3.804 0.417 RESID 111 (S): -1.029 -0.015 ----- -0.869 -2.157 -0.235 RESID 112 (S): 2.143 0.356 -3.043 -2.390 -2.736 0.664 RESID 113 (W): -3.029 0.010 -2.151 -1.296 -2.470 -0.278 RESID 114 (K): -1.514 0.150 -2.794 -1.540 -2.443 0.098 RESID 115 (T): 1.638 0.483 -2.719 -2.967 -2.322 0.217 RESID 116 (I): 2.573 0.081 -3.844 -2.022 -1.321 0.688 RESID 117 (E): -2.490 0.130 -2.359 -3.719 -0.757 -0.068 RESID 118 (I): 1.691 -0.019 -1.530 -2.535 -3.160 0.701 RESID 119 (P): ----- -0.018 -1.139 -2.232 -3.641 ----- RESID 120 (F): 4.765 0.561 -2.699 -1.757 -2.975 -0.023 RESID 121 (S): -2.972 0.353 -1.640 -3.418 -1.922 -0.267 RESID 122 (S): 1.245 0.596 -1.461 -0.605 -1.623 1.039 RESID 123 (F): -1.591 -0.127 -2.575 -0.657 -1.418 0.291 RESID 124 (R): -2.318 0.224 -2.270 -2.128 -2.241 -0.075 RESID 125 (R): 6.585 -1.923 -2.009 0.656 -4.672 0.172 RESID 126 (R): 4.501 -0.561 -0.714 0.344 -1.542 -0.088 RESID 127 (L): -0.289 -0.019 -0.499 -2.659 -1.416 0.226 RESID 128 (D): -3.097 0.112 -3.733 -2.563 -4.008 0.652 RESID 129 (Y): -1.316 -0.203 -3.906 -1.531 -0.908 -0.614 RESID 130 (Q): -3.719 0.134 -2.850 -2.986 -2.013 -1.506 RESID 132 (P): ----- 0.090 -1.387 -2.002 -2.810 ----- RESID 133 (G): -4.295 ----- -2.331 -1.275 ----- -0.367 RESID 134 (Q): -2.804 0.073 -2.426 -0.646 -4.560 -0.098 RESID 135 (D): -3.283 -0.063 -0.919 -3.558 -4.227 0.185 RESID 136 (M): -10.124 -0.601 -2.248 0.285 -3.379 -0.813 RESID 137 (S): 3.173 -0.079 -1.438 -1.740 -1.874 0.149 RESID 138 (G): 4.299 ----- -3.367 -1.633 ----- 1.640 RESID 139 (T): -2.133 -0.038 -4.913 -3.823 -3.036 1.108 RESID 140 (L): 9.006 -0.345 -3.522 -2.762 -5.622 0.268 RESID 141 (D): 6.726 -0.132 -4.073 -1.649 -2.901 0.002 RESID 142 (L): 2.370 -0.209 ----- -3.102 -1.681 -0.405 RESID 143 (D): -3.891 0.444 -2.753 -5.014 -2.912 0.232 RESID 144 (N): 5.270 0.198 -2.145 -2.442 -2.093 0.142 RESID 145 (I): 2.931 -0.526 -3.704 -3.353 -3.839 1.212 RESID 146 (D): -0.010 -0.180 -2.558 -1.380 -0.645 0.325 RESID 147 (S): -2.167 0.035 -2.344 -2.849 -3.379 0.504 RESID 148 (I): -4.009 0.723 -1.703 -2.333 -2.834 -0.624 RESID 149 (H): -0.522 1.518 0.352 -2.704 -0.814 1.386 RESID 150 (F): -2.842 1.142 -2.129 -2.080 -1.031 0.878 RESID 151 (M): 2.493 0.943 -3.175 -1.810 -2.262 1.274 RESID 152 (Y): -3.671 -0.703 -3.657 -1.776 -0.756 -1.990 RESID 153 (A): -4.240 -0.334 -2.389 -2.654 0.287 1.329 RESID 154 (N): -2.007 0.255 -0.620 -2.822 -5.067 -0.245 RESID 156 (K): -1.729 0.615 -1.403 -2.901 -2.710 0.682 RESID 157 (S): 1.630 0.657 -4.464 -2.351 -0.688 0.071 RESID 158 (G): -4.653 ----- -3.221 -1.975 ----- -1.718 RESID 159 (K): -2.658 -0.110 -2.503 -1.888 -2.027 -0.447 RESID 160 (F): 3.293 0.611 -4.284 -3.408 -3.001 -0.060 RESID 161 (V): 0.145 0.472 -4.226 -3.744 -2.576 0.698 RESID 162 (V): 2.283 0.338 -3.447 -2.839 -2.006 -0.653 RESID 163 (D): -1.705 0.092 -2.291 -3.882 -2.563 0.117 RESID 164 (N): -0.491 0.069 -4.138 -1.668 -2.367 1.117 RESID 165 (I): -0.579 0.891 -2.264 -3.476 -2.432 0.135 RESID 166 (K): 3.566 -0.031 -3.698 -2.152 -1.681 0.741 RESID 167 (L): -1.511 -0.142 -0.988 -2.829 -4.779 -0.306 RESID 168 (I): -7.313 0.335 -1.806 -1.143 -0.369 -0.730 RESID 169 (G): 1.035 ----- -4.468 -0.746 ----- 0.869 RESID 170 (A): 2.507 0.194 -1.897 -3.006 -2.132 0.229 RESID 171 (L): 3.145 -0.472 -0.990 -2.175 -3.382 -0.056 DATA CS_STAT_INFO N RMS: 3.577 ppm Count: 157 Average Difference: -0.075 +/- 3.588 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 179 Average Difference: -0.106 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 2.796 ppm Count: 156 Average Difference: 2.579 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 2.701 ppm Count: 160 Average Difference: 2.410 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 2.859 ppm Count: 141 Average Difference: 2.526 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 157 Average Difference: -0.149 +/- 0.672 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 123.032 -3.984 RESID 2 (A): HA 4.284 4.284 4.574 -0.290 RESID 2 (A): C 174.144 174.144 176.790 -2.646 RESID 2 (A): CA 48.383 48.383 51.778 -3.395 RESID 2 (A): CB 19.829 19.829 20.050 -0.221 RESID 2 (A): H 9.577 9.577 7.990 1.587 RESID 3 (S): N 114.278 114.278 117.741 -3.463 RESID 3 (S): C 173.040 173.040 173.122 -0.082 RESID 3 (S): H 8.152 8.152 8.656 -0.504 RESID 6 (G): N 112.362 112.362 108.100 4.262 RESID 6 (G): C 170.686 170.686 173.727 -3.041 RESID 6 (G): CA 43.313 43.313 44.630 -1.317 RESID 6 (G): H 8.750 8.750 8.023 0.727 RESID 7 (E): N 117.722 117.722 119.988 -2.266 RESID 7 (E): HA 5.429 5.429 4.611 0.818 RESID 7 (E): C 172.744 172.744 175.205 -2.461 RESID 7 (E): CA 52.248 52.248 55.565 -3.317 RESID 7 (E): CB 31.170 31.170 30.949 0.221 RESID 7 (E): H 8.078 8.078 8.229 -0.151 RESID 8 (K): N 122.832 122.832 121.838 0.994 RESID 8 (K): HA 4.539 4.539 4.440 0.099 RESID 8 (K): C 171.963 171.963 174.754 -2.791 RESID 8 (K): CA 52.565 52.565 54.693 -2.128 RESID 8 (K): CB 33.185 33.185 36.007 -2.822 RESID 8 (K): H 8.434 8.434 8.777 -0.343 RESID 9 (M): N 128.562 128.562 126.188 2.374 RESID 9 (M): HA 4.536 4.536 4.490 0.046 RESID 9 (M): C 172.911 172.911 175.135 -2.224 RESID 9 (M): CA 53.012 53.012 56.628 -3.616 RESID 9 (M): CB 28.376 28.376 32.325 -3.949 RESID 9 (M): H 8.984 8.984 8.740 0.244 RESID 10 (L): N 129.881 129.881 125.820 4.061 RESID 10 (L): HA 4.664 4.664 4.807 -0.143 RESID 10 (L): C 174.887 174.887 176.613 -1.726 RESID 10 (L): CA 53.213 53.213 55.226 -2.013 RESID 10 (L): CB 40.399 40.399 43.706 -3.308 RESID 10 (L): H 9.751 9.751 8.929 0.822 RESID 11 (D): N 115.516 115.516 117.409 -1.893 RESID 11 (D): HA 4.723 4.723 4.928 -0.205 RESID 11 (D): C 170.836 170.836 174.502 -3.666 RESID 11 (D): CA 53.583 53.583 53.849 -0.266 RESID 11 (D): CB 40.219 40.219 43.924 -3.705 RESID 11 (D): H 8.110 8.110 8.038 0.072 RESID 12 (D): N 124.144 124.144 120.458 3.686 RESID 12 (D): HA 4.851 4.851 4.957 -0.106 RESID 12 (D): C 175.055 175.055 176.377 -1.322 RESID 12 (D): CA 50.310 50.310 53.148 -2.838 RESID 12 (D): CB 38.195 38.195 41.596 -3.401 RESID 12 (D): H 8.053 8.053 8.643 -0.590 RESID 13 (F): N 117.584 117.584 116.696 0.888 RESID 13 (F): HA 4.272 4.272 4.287 -0.015 RESID 13 (F): C 171.960 171.960 176.348 -4.388 RESID 13 (F): CA 58.913 58.913 59.198 -0.285 RESID 13 (F): CB 32.175 32.175 36.391 -4.216 RESID 13 (F): H 9.327 9.327 8.480 0.847 RESID 14 (E): N 113.122 113.122 119.566 -6.444 RESID 14 (E): HA 5.049 5.049 4.459 0.590 RESID 14 (E): C 175.300 175.300 176.942 -1.642 RESID 14 (E): CA 51.981 51.981 56.484 -4.503 RESID 14 (E): CB 24.994 24.994 28.345 -3.350 RESID 14 (E): H 8.165 8.165 8.731 -0.566 RESID 15 (G): N 110.108 110.108 106.696 3.412 RESID 15 (G): C 171.609 171.609 172.466 -0.857 RESID 15 (G): CA 41.854 41.854 44.709 -2.856 RESID 15 (G): H 8.117 8.117 7.355 0.762 RESID 16 (V): N 121.792 121.792 119.996 1.796 RESID 16 (V): HA 4.271 4.271 3.924 0.347 RESID 16 (V): C 173.203 173.203 177.173 -3.970 RESID 16 (V): CA 59.283 59.283 63.068 -3.785 RESID 16 (V): CB 30.201 30.201 32.550 -2.349 RESID 16 (V): H 8.190 8.190 8.254 -0.064 RESID 17 (L): N 124.682 124.682 127.625 -2.943 RESID 17 (L): HA 4.898 4.898 4.358 0.540 RESID 17 (L): C 174.685 174.685 176.592 -1.907 RESID 17 (L): CA 52.798 52.798 55.864 -3.066 RESID 17 (L): CB 39.136 39.136 42.558 -3.422 RESID 17 (L): H 8.500 8.500 8.106 0.394 RESID 18 (N): N 127.589 127.589 122.744 4.845 RESID 18 (N): HA 5.147 5.147 4.462 0.685 RESID 18 (N): C 171.583 171.583 173.568 -1.985 RESID 18 (N): CA 50.977 50.977 52.061 -1.084 RESID 18 (N): CB 37.143 37.143 38.434 -1.291 RESID 18 (N): H 9.956 9.956 8.351 1.605 RESID 19 (W): N 119.913 119.913 118.713 1.200 RESID 19 (W): HA 5.058 5.058 5.039 0.019 RESID 19 (W): C 174.918 174.918 176.093 -1.175 RESID 19 (W): CA 55.376 55.376 55.686 -0.310 RESID 19 (W): CB 27.400 27.400 32.323 -4.923 RESID 19 (W): H 7.057 7.057 7.050 0.007 RESID 20 (G): N 112.934 112.934 109.896 3.038 RESID 20 (G): C 171.436 171.436 173.824 -2.388 RESID 20 (G): CA 40.940 40.940 44.522 -3.582 RESID 20 (G): H 9.622 9.622 9.154 0.468 RESID 21 (S): N 114.752 114.752 120.157 -5.405 RESID 21 (S): HA 5.686 5.686 5.652 0.034 RESID 21 (S): C 170.314 170.314 173.944 -3.630 RESID 21 (S): CA 55.911 55.911 57.786 -1.875 RESID 21 (S): CB 64.070 64.070 65.575 -1.505 RESID 21 (S): H 8.899 8.899 8.404 0.495 RESID 22 (Y): N 118.001 118.001 120.639 -2.638 RESID 22 (Y): HA 5.300 5.300 4.839 0.461 RESID 22 (Y): C 170.760 170.760 174.418 -3.658 RESID 22 (Y): CA 53.650 53.650 56.397 -2.747 RESID 22 (Y): CB 37.824 37.824 42.267 -4.443 RESID 22 (Y): H 8.807 8.807 8.386 0.421 RESID 23 (S): N 109.826 109.826 114.190 -4.364 RESID 23 (S): HA 4.912 4.912 5.221 -0.309 RESID 23 (S): C 169.918 169.918 174.341 -4.423 RESID 23 (S): CA 55.664 55.664 57.235 -1.571 RESID 23 (S): CB 62.361 62.361 66.377 -4.016 RESID 23 (S): H 8.435 8.435 8.399 0.036 RESID 24 (G): N 103.788 103.788 109.835 -6.047 RESID 24 (G): C 170.240 170.240 175.721 -5.481 RESID 24 (G): CA 42.767 42.767 44.338 -1.571 RESID 24 (G): H 7.339 7.339 8.415 -1.076 RESID 25 (E): N 116.420 116.420 120.474 -4.054 RESID 25 (E): HA 4.109 4.109 4.052 0.057 RESID 25 (E): C 173.683 173.683 177.753 -4.070 RESID 25 (E): CA 53.687 53.687 58.660 -4.973 RESID 25 (E): CB 25.146 25.146 29.360 -4.213 RESID 25 (E): H 8.962 8.962 8.780 0.182 RESID 26 (G): N 106.660 106.660 105.756 0.904 RESID 26 (G): C 171.638 171.638 173.789 -2.151 RESID 26 (G): CA 43.173 43.173 44.970 -1.797 RESID 26 (G): H 8.483 8.483 7.732 0.751 RESID 27 (A): N 123.407 123.407 122.419 0.988 RESID 27 (A): HA 4.647 4.647 4.631 0.016 RESID 27 (A): C 174.232 174.232 175.054 -0.822 RESID 27 (A): CA 49.563 49.563 51.500 -1.937 RESID 27 (A): CB 17.538 17.538 21.464 -3.926 RESID 27 (A): H 7.182 7.182 7.738 -0.556 RESID 28 (K): N 117.590 117.590 117.588 0.002 RESID 28 (K): HA 4.892 4.892 4.727 0.165 RESID 28 (K): C 171.365 171.365 174.520 -3.155 RESID 28 (K): CA 52.419 52.419 55.765 -3.346 RESID 28 (K): CB 34.544 34.544 37.249 -2.705 RESID 28 (K): H 8.650 8.650 8.167 0.483 RESID 29 (V): N 118.148 118.148 120.987 -2.839 RESID 29 (V): HA 5.241 5.241 4.296 0.945 RESID 29 (V): C 169.809 169.809 175.171 -5.362 RESID 29 (V): CA 57.083 57.083 61.489 -4.406 RESID 29 (V): CB 31.475 31.475 33.541 -2.066 RESID 29 (V): H 8.327 8.327 8.481 -0.154 RESID 30 (S): N 120.964 120.964 122.873 -1.909 RESID 30 (S): HA 4.993 4.993 4.773 0.220 RESID 30 (S): C 170.354 170.354 172.407 -2.053 RESID 30 (S): CA 54.438 54.438 57.862 -3.424 RESID 30 (S): CB 63.262 63.262 64.890 -1.628 RESID 30 (S): H 8.797 8.797 8.230 0.567 RESID 31 (T): N 112.970 112.970 117.063 -4.093 RESID 31 (T): HA 5.618 5.618 5.408 0.210 RESID 31 (T): C 171.857 171.857 173.358 -1.501 RESID 31 (T): CA 56.212 56.212 59.569 -3.357 RESID 31 (T): CB 69.719 69.719 71.721 -2.002 RESID 31 (T): H 8.384 8.384 8.244 0.140 RESID 32 (K): N 119.710 119.710 121.594 -1.884 RESID 32 (K): HA 4.726 4.726 4.712 0.014 RESID 32 (K): C 171.734 171.734 174.043 -2.309 RESID 32 (K): CA 52.973 52.973 54.406 -1.433 RESID 32 (K): CB 34.094 34.094 34.350 -0.256 RESID 32 (K): H 8.530 8.530 9.231 -0.701 RESID 33 (I): N 124.276 124.276 121.989 2.287 RESID 33 (I): HA 4.974 4.974 4.437 0.537 RESID 33 (I): C 173.578 173.578 176.622 -3.044 RESID 33 (I): CA 57.439 57.439 61.834 -4.394 RESID 33 (I): CB 33.463 33.463 38.299 -4.836 RESID 33 (I): H 8.669 8.669 8.533 0.136 RESID 34 (V): N 121.698 121.698 121.516 0.182 RESID 34 (V): HA 4.867 4.867 4.698 0.169 RESID 34 (V): C 172.702 172.702 174.267 -1.565 RESID 34 (V): CA 56.659 56.659 59.555 -2.896 RESID 34 (V): CB 33.909 33.909 35.380 -1.471 RESID 34 (V): H 8.463 8.463 8.283 0.180 RESID 35 (S): N 115.704 115.704 116.503 -0.799 RESID 35 (S): HA 4.590 4.590 4.646 -0.056 RESID 35 (S): CA 58.345 58.345 58.489 -0.144 RESID 35 (S): CB 60.619 60.619 63.311 -2.692 RESID 35 (S): H 8.271 8.271 8.453 -0.182 RESID 36 (G): N 113.970 113.970 114.163 -0.193 RESID 36 (G): C 170.257 170.257 173.468 -3.211 RESID 36 (G): CA 40.698 40.698 44.287 -3.589 RESID 36 (G): H 9.267 9.267 8.174 1.093 RESID 37 (K): N 129.227 129.227 119.495 9.732 RESID 37 (K): HA 3.355 3.355 3.943 -0.588 RESID 37 (K): C 174.912 174.912 176.713 -1.801 RESID 37 (K): CA 55.555 55.555 57.881 -2.326 RESID 37 (K): CB 29.409 29.409 33.356 -3.947 RESID 37 (K): H 8.484 8.484 8.461 0.023 RESID 38 (T): N 109.924 109.924 109.553 0.371 RESID 38 (T): HA 4.398 4.398 4.459 -0.061 RESID 38 (T): C 171.818 171.818 173.869 -2.051 RESID 38 (T): CA 57.223 57.223 61.200 -3.977 RESID 38 (T): CB 67.805 67.805 71.338 -3.533 RESID 38 (T): H 7.549 7.549 8.011 -0.462 RESID 40 (N): N 129.674 129.674 122.904 6.770 RESID 40 (N): HA 5.523 5.523 5.386 0.137 RESID 40 (N): C 173.717 173.717 175.524 -1.807 RESID 40 (N): CA 50.322 50.322 52.138 -1.816 RESID 40 (N): CB 38.188 38.188 41.481 -3.293 RESID 40 (N): H 10.958 10.958 8.605 2.353 RESID 41 (G): N 111.261 111.261 106.982 4.279 RESID 41 (G): C 166.652 166.652 172.321 -5.669 RESID 41 (G): CA 41.711 41.711 44.648 -2.937 RESID 41 (G): H 9.674 9.674 8.851 0.823 RESID 42 (M): N 119.165 119.165 119.435 -0.270 RESID 42 (M): HA 4.849 4.849 5.233 -0.384 RESID 42 (M): C 171.154 171.154 173.779 -2.625 RESID 42 (M): CA 51.503 51.503 54.245 -2.742 RESID 42 (M): CB 33.293 33.293 37.553 -4.260 RESID 42 (M): H 7.550 7.550 8.358 -0.808 RESID 43 (E): N 128.221 128.221 125.584 2.637 RESID 43 (E): HA 4.866 4.866 5.352 -0.486 RESID 43 (E): C 172.612 172.612 175.015 -2.403 RESID 43 (E): CA 51.679 51.679 54.647 -2.968 RESID 43 (E): CB 30.396 30.396 33.089 -2.693 RESID 43 (E): H 9.355 9.355 9.129 0.226 RESID 44 (V): N 131.011 131.011 124.632 6.379 RESID 44 (V): HA 4.362 4.362 4.750 -0.388 RESID 44 (V): C 171.752 171.752 174.566 -2.814 RESID 44 (V): CA 58.335 58.335 60.385 -2.050 RESID 44 (V): CB 28.950 28.950 34.514 -5.564 RESID 44 (V): H 9.002 9.002 9.091 -0.089 RESID 45 (S): N 120.764 120.764 118.369 2.395 RESID 45 (S): HA 4.975 4.975 4.859 0.116 RESID 45 (S): C 170.500 170.500 173.771 -3.271 RESID 45 (S): CA 53.547 53.547 56.915 -3.368 RESID 45 (S): CB 61.650 61.650 63.511 -1.861 RESID 45 (S): H 8.511 8.511 8.566 -0.055 RESID 46 (Y): N 123.478 123.478 128.636 -5.158 RESID 46 (Y): HA 5.275 5.275 4.327 0.948 RESID 46 (Y): C 171.644 171.644 175.607 -3.963 RESID 46 (Y): CA 52.235 52.235 57.098 -4.863 RESID 46 (Y): CB 37.465 37.465 37.464 0.001 RESID 46 (Y): H 8.511 8.511 8.864 -0.353 RESID 47 (T): N 118.641 118.641 121.404 -2.763 RESID 47 (T): HA 4.793 4.793 4.494 0.299 RESID 47 (T): C 171.614 171.614 174.194 -2.580 RESID 47 (T): CA 58.267 58.267 62.741 -4.474 RESID 47 (T): CB 68.820 68.820 69.477 -0.657 RESID 47 (T): H 8.935 8.935 8.325 0.610 RESID 48 (G): N 112.467 112.467 113.833 -1.366 RESID 48 (G): C 170.521 170.521 172.255 -1.734 RESID 48 (G): CA 42.076 42.076 45.436 -3.360 RESID 48 (G): H 7.723 7.723 8.812 -1.089 RESID 49 (T): N 106.823 106.823 113.297 -6.474 RESID 49 (T): HA 4.913 4.913 5.004 -0.091 RESID 49 (T): C 172.529 172.529 175.765 -3.236 RESID 49 (T): CA 57.385 57.385 60.422 -3.038 RESID 49 (T): CB 69.609 69.609 70.883 -1.274 RESID 49 (T): H 8.019 8.019 8.850 -0.831 RESID 51 (D): N 118.095 118.095 121.886 -3.791 RESID 51 (D): HA 5.004 5.004 4.599 0.405 RESID 51 (D): C 172.913 172.913 176.045 -3.132 RESID 51 (D): CA 52.245 52.245 54.941 -2.696 RESID 51 (D): CB 38.770 38.770 41.176 -2.406 RESID 51 (D): H 8.613 8.613 8.393 0.220 RESID 52 (G): N 107.075 107.075 104.951 2.124 RESID 52 (G): C 169.748 169.748 171.496 -1.748 RESID 52 (G): CA 42.906 42.906 45.269 -2.362 RESID 52 (G): H 7.651 7.651 7.264 0.387 RESID 53 (Y): N 112.556 112.556 115.686 -3.130 RESID 53 (Y): HA 3.621 3.621 5.221 -1.600 RESID 53 (Y): C 169.219 169.219 173.919 -4.700 RESID 53 (Y): CA 52.106 52.106 55.394 -3.288 RESID 53 (Y): CB 39.030 39.030 41.145 -2.115 RESID 53 (Y): H 6.918 6.918 7.850 -0.932 RESID 54 (W): N 112.748 112.748 119.001 -6.253 RESID 54 (W): HA 5.379 5.379 5.554 -0.175 RESID 54 (W): C 171.085 171.085 174.602 -3.517 RESID 54 (W): CA 52.260 52.260 55.257 -2.997 RESID 54 (W): CB 29.975 29.975 32.595 -2.620 RESID 54 (W): H 6.406 6.406 8.031 -1.625 RESID 55 (G): N 108.552 108.552 105.079 3.473 RESID 55 (G): C 168.023 168.023 172.798 -4.775 RESID 55 (G): CA 43.448 43.448 45.071 -1.623 RESID 55 (G): H 8.689 8.689 8.169 0.520 RESID 56 (T): N 113.376 113.376 116.374 -2.998 RESID 56 (T): HA 5.868 5.868 5.331 0.537 RESID 56 (T): C 170.376 170.376 172.960 -2.584 RESID 56 (T): CA 57.238 57.238 62.590 -5.352 RESID 56 (T): CB 69.053 69.053 72.433 -3.381 RESID 56 (T): H 9.518 9.518 8.678 0.840 RESID 57 (V): N 123.361 123.361 126.269 -2.908 RESID 57 (V): HA 5.453 5.453 4.612 0.841 RESID 57 (V): C 169.082 169.082 174.061 -4.979 RESID 57 (V): CA 56.049 56.049 61.367 -5.318 RESID 57 (V): CB 33.347 33.347 36.081 -2.734 RESID 57 (V): H 8.956 8.956 8.919 0.037 RESID 58 (Y): N 131.224 131.224 127.256 3.968 RESID 58 (Y): HA 4.576 4.576 5.327 -0.751 RESID 58 (Y): C 172.050 172.050 173.559 -1.509 RESID 58 (Y): CA 51.582 51.582 56.085 -4.503 RESID 58 (Y): CB 34.961 34.961 41.249 -6.288 RESID 58 (Y): H 8.641 8.641 9.390 -0.749 RESID 59 (S): N 123.126 123.126 123.122 0.004 RESID 59 (S): HA 4.304 4.304 4.773 -0.469 RESID 59 (S): C 170.891 170.891 173.974 -3.083 RESID 59 (S): CA 55.452 55.452 58.361 -2.909 RESID 59 (S): CB 60.048 60.048 63.804 -3.756 RESID 59 (S): H 8.217 8.217 8.958 -0.741 RESID 60 (L): N 126.809 126.809 128.755 -1.946 RESID 60 (L): HA 4.253 4.253 5.003 -0.750 RESID 60 (L): C 173.994 173.994 176.225 -2.231 RESID 60 (L): CA 50.050 50.050 52.785 -2.735 RESID 60 (L): CB 39.357 39.357 42.346 -2.989 RESID 60 (L): H 7.838 7.838 8.152 -0.314 RESID 61 (P): HA 4.573 4.573 4.307 0.266 RESID 61 (P): C 173.514 173.514 176.835 -3.321 RESID 61 (P): CA 61.252 61.252 64.773 -3.521 RESID 61 (P): CB 29.315 29.315 32.084 -2.769 RESID 62 (D): N 115.943 115.943 117.795 -1.852 RESID 62 (D): HA 4.839 4.839 4.762 0.077 RESID 62 (D): C 172.949 172.949 175.991 -3.042 RESID 62 (D): CA 50.706 50.706 53.599 -2.893 RESID 62 (D): CB 40.031 40.031 40.634 -0.603 RESID 62 (D): H 7.018 7.018 8.363 -1.345 RESID 63 (G): N 112.680 112.680 109.564 3.116 RESID 63 (G): C 170.273 170.273 172.499 -2.226 RESID 63 (G): CA 43.001 43.001 45.026 -2.025 RESID 63 (G): H 8.417 8.417 8.590 -0.173 RESID 64 (D): N 115.221 115.221 123.394 -8.173 RESID 64 (D): HA 5.293 5.293 4.875 0.418 RESID 64 (D): C 174.354 174.354 175.935 -1.581 RESID 64 (D): CA 50.267 50.267 52.943 -2.675 RESID 64 (D): CB 37.340 37.340 40.979 -3.639 RESID 64 (D): H 7.766 7.766 7.790 -0.024 RESID 65 (W): N 130.747 130.747 123.780 6.967 RESID 65 (W): HA 5.431 5.431 4.732 0.699 RESID 65 (W): C 173.930 173.930 177.395 -3.465 RESID 65 (W): CA 52.044 52.044 57.044 -5.000 RESID 65 (W): CB 26.607 26.607 29.712 -3.105 RESID 65 (W): H 9.687 9.687 8.289 1.398 RESID 66 (S): N 114.151 114.151 115.334 -1.183 RESID 66 (S): HA 4.041 4.041 3.833 0.208 RESID 66 (S): CA 59.812 59.812 61.037 -1.225 RESID 66 (S): CB 60.892 60.892 60.897 -0.005 RESID 66 (S): H 8.568 8.568 8.258 0.310 RESID 70 (K): N 117.090 117.090 117.388 -0.298 RESID 70 (K): HA 4.398 4.398 5.071 -0.673 RESID 70 (K): C 170.030 170.030 174.579 -4.549 RESID 70 (K): CA 50.859 50.859 54.657 -3.798 RESID 70 (K): CB 34.956 34.956 36.660 -1.704 RESID 70 (K): H 8.308 8.308 7.878 0.430 RESID 71 (I): N 118.764 118.764 120.780 -2.016 RESID 71 (I): HA 5.214 5.214 4.795 0.419 RESID 71 (I): C 169.396 169.396 174.127 -4.731 RESID 71 (I): CA 55.333 55.333 58.702 -3.369 RESID 71 (I): CB 39.646 39.646 41.660 -2.014 RESID 71 (I): H 7.816 7.816 8.712 -0.896 RESID 72 (S): N 120.952 120.952 116.902 4.050 RESID 72 (S): HA 5.852 5.852 4.859 0.993 RESID 72 (S): C 170.208 170.208 172.535 -2.327 RESID 72 (S): CA 52.457 52.457 56.021 -3.564 RESID 72 (S): CB 64.125 64.125 64.864 -0.739 RESID 72 (S): H 9.237 9.237 8.359 0.878 RESID 73 (F): N 117.161 117.161 119.888 -2.727 RESID 73 (F): HA 5.371 5.371 5.564 -0.193 RESID 73 (F): C 170.381 170.381 173.479 -3.098 RESID 73 (F): CA 53.797 53.797 55.276 -1.479 RESID 73 (F): CB 38.572 38.572 41.396 -2.824 RESID 73 (F): H 8.093 8.093 7.675 0.418 RESID 74 (D): N 120.210 120.210 121.386 -1.176 RESID 74 (D): HA 6.154 6.154 5.534 0.620 RESID 74 (D): C 173.653 173.653 174.710 -1.057 RESID 74 (D): CA 50.896 50.896 53.515 -2.619 RESID 74 (D): CB 41.487 41.487 43.331 -1.844 RESID 74 (D): H 8.993 8.993 8.955 0.038 RESID 75 (I): N 121.051 121.051 126.041 -4.990 RESID 75 (I): HA 6.253 6.253 4.884 1.369 RESID 75 (I): C 171.229 171.229 173.119 -1.890 RESID 75 (I): CA 57.521 57.521 59.844 -2.323 RESID 75 (I): CB 41.521 41.521 41.254 0.267 RESID 75 (I): H 9.681 9.681 8.231 1.450 RESID 76 (K): N 124.693 124.693 125.680 -0.987 RESID 76 (K): HA 4.831 4.831 4.994 -0.163 RESID 76 (K): C 172.283 172.283 173.866 -1.583 RESID 76 (K): CA 53.402 53.402 54.560 -1.158 RESID 76 (K): CB 32.722 32.722 34.724 -2.002 RESID 76 (K): H 8.454 8.454 8.463 -0.009 RESID 77 (S): N 118.916 118.916 114.266 4.650 RESID 77 (S): HA 4.816 4.816 4.875 -0.059 RESID 77 (S): C 172.741 172.741 175.816 -3.075 RESID 77 (S): CA 55.341 55.341 57.548 -2.207 RESID 77 (S): CB 61.792 61.792 64.307 -2.515 RESID 77 (S): H 9.236 9.236 8.655 0.581 RESID 78 (V): N 120.723 120.723 119.877 0.846 RESID 78 (V): HA 4.334 4.334 4.499 -0.165 RESID 78 (V): C 172.941 172.941 175.865 -2.924 RESID 78 (V): CA 59.795 59.795 62.625 -2.830 RESID 78 (V): CB 30.268 30.268 33.435 -3.167 RESID 78 (V): H 8.132 8.132 8.708 -0.576 RESID 79 (D): N 119.240 119.240 119.924 -0.684 RESID 79 (D): HA 4.741 4.741 4.634 0.107 RESID 79 (D): C 174.199 174.199 177.226 -3.027 RESID 79 (D): CA 51.112 51.112 53.489 -2.377 RESID 79 (D): CB 39.073 39.073 41.142 -2.068 RESID 79 (D): H 8.190 8.190 7.605 0.585 RESID 80 (G): N 108.323 108.323 108.976 -0.653 RESID 80 (G): C 171.858 171.858 175.024 -3.166 RESID 80 (G): CA 43.103 43.103 45.371 -2.268 RESID 80 (G): H 8.275 8.275 7.412 0.863 RESID 81 (S): N 116.291 116.291 117.405 -1.114 RESID 81 (S): HA 4.588 4.588 4.471 0.117 RESID 81 (S): C 171.588 171.588 173.697 -2.109 RESID 81 (S): CA 55.552 55.552 59.577 -4.025 RESID 81 (S): CB 61.910 61.910 64.118 -2.208 RESID 81 (S): H 8.201 8.201 7.636 0.565 RESID 82 (A): N 128.019 128.019 127.250 0.769 RESID 82 (A): HA 4.962 4.962 4.688 0.274 RESID 82 (A): C 173.332 173.332 176.377 -3.045 RESID 82 (A): CA 49.079 49.079 51.211 -2.131 RESID 82 (A): CB 16.570 16.570 19.120 -2.550 RESID 82 (A): H 8.613 8.613 8.207 0.406 RESID 83 (N): N 119.651 119.651 117.694 1.957 RESID 83 (N): HA 5.062 5.062 4.643 0.419 RESID 83 (N): C 170.848 170.848 174.579 -3.731 RESID 83 (N): CA 50.760 50.760 51.671 -0.911 RESID 83 (N): CB 38.789 38.789 39.235 -0.446 RESID 83 (N): H 8.153 8.153 8.038 0.115 RESID 84 (E): N 127.150 127.150 120.147 7.003 RESID 84 (E): HA 4.712 4.712 4.742 -0.030 RESID 84 (E): C 171.647 171.647 176.067 -4.420 RESID 84 (E): CA 54.772 54.772 55.999 -1.227 RESID 84 (E): CB 28.701 28.701 30.842 -2.141 RESID 84 (E): H 8.122 8.122 8.416 -0.294 RESID 85 (I): N 117.590 117.590 119.770 -2.180 RESID 85 (I): HA 4.633 4.633 4.634 -0.001 RESID 85 (I): C 171.902 171.902 173.678 -1.776 RESID 85 (I): CA 58.031 58.031 59.035 -1.004 RESID 85 (I): CB 40.252 40.252 41.814 -1.562 RESID 85 (I): H 8.910 8.910 8.937 -0.027 RESID 86 (R): N 116.697 116.697 118.709 -2.012 RESID 86 (R): HA 5.396 5.396 4.917 0.479 RESID 86 (R): C 171.787 171.787 174.641 -2.854 RESID 86 (R): CA 53.115 53.115 54.369 -1.254 RESID 86 (R): CB 32.062 32.062 33.778 -1.716 RESID 86 (R): H 9.149 9.149 8.685 0.464 RESID 87 (F): N 123.607 123.607 121.224 2.383 RESID 87 (F): HA 5.488 5.488 5.376 0.112 RESID 87 (F): CA 53.817 53.817 57.476 -3.659 RESID 87 (F): CB 40.112 40.112 41.577 -1.465 RESID 87 (F): H 9.235 9.235 8.893 0.342 RESID 88 (M): N 129.893 129.893 120.799 9.094 RESID 88 (M): HA 5.836 5.836 5.704 0.132 RESID 88 (M): C 170.768 170.768 174.243 -3.475 RESID 88 (M): CA 51.118 51.118 54.426 -3.308 RESID 88 (M): CB 37.224 37.224 37.835 -0.611 RESID 88 (M): H 8.868 8.868 9.430 -0.562 RESID 89 (I): N 124.630 124.630 123.258 1.372 RESID 89 (I): HA 4.538 4.538 5.206 -0.668 RESID 89 (I): C 171.047 171.047 174.400 -3.353 RESID 89 (I): CA 57.971 57.971 58.111 -0.140 RESID 89 (I): CB 38.920 38.920 40.673 -1.754 RESID 89 (I): H 9.258 9.258 9.357 -0.099 RESID 90 (A): N 128.743 128.743 129.850 -1.107 RESID 90 (A): HA 5.666 5.666 5.172 0.494 RESID 90 (A): C 176.041 176.041 176.620 -0.579 RESID 90 (A): CA 46.821 46.821 49.680 -2.859 RESID 90 (A): CB 18.331 18.331 21.250 -2.919 RESID 90 (A): H 8.749 8.749 9.253 -0.504 RESID 91 (E): N 121.616 121.616 124.928 -3.312 RESID 91 (E): HA 4.718 4.718 4.499 0.219 RESID 91 (E): C 174.217 174.217 176.443 -2.226 RESID 91 (E): CA 53.143 53.143 55.024 -1.881 RESID 91 (E): CB 29.847 29.847 32.418 -2.571 RESID 91 (E): H 8.749 8.749 8.919 -0.170 RESID 92 (K): N 117.975 117.975 121.295 -3.320 RESID 92 (K): HA 4.369 4.369 4.571 -0.202 RESID 92 (K): C 174.743 174.743 178.206 -3.463 RESID 92 (K): CA 54.360 54.360 56.097 -1.737 RESID 92 (K): CB 30.656 30.656 33.294 -2.638 RESID 92 (K): H 8.014 8.014 7.921 0.093 RESID 93 (S): N 115.092 115.092 117.157 -2.065 RESID 93 (S): HA 4.215 4.215 4.472 -0.257 RESID 93 (S): C 174.964 174.964 176.607 -1.643 RESID 93 (S): CA 53.874 53.874 58.418 -4.544 RESID 93 (S): CB 61.736 61.736 64.070 -2.334 RESID 93 (S): H 8.083 8.083 8.099 -0.016 RESID 94 (I): N 121.880 121.880 114.608 7.272 RESID 94 (I): HA 4.386 4.386 4.175 0.211 RESID 94 (I): C 174.020 174.020 175.769 -1.749 RESID 94 (I): CA 60.345 60.345 62.043 -1.698 RESID 94 (I): CB 36.001 36.001 37.031 -1.030 RESID 94 (I): H 9.150 9.150 8.351 0.799 RESID 95 (N): N 117.349 117.349 119.413 -2.064 RESID 95 (N): HA 5.055 5.055 4.768 0.287 RESID 95 (N): C 173.659 173.659 176.117 -2.458 RESID 95 (N): CA 49.387 49.387 53.135 -3.748 RESID 95 (N): CB 36.666 36.666 39.049 -2.383 RESID 95 (N): H 8.163 8.163 7.752 0.411 RESID 96 (G): N 106.957 106.957 109.017 -2.060 RESID 96 (G): C 170.704 170.704 173.399 -2.695 RESID 96 (G): CA 43.319 43.319 46.145 -2.826 RESID 96 (G): H 7.530 7.530 7.842 -0.312 RESID 97 (V): N 119.393 119.393 120.491 -1.098 RESID 97 (V): HA 4.354 4.354 4.327 0.027 RESID 97 (V): C 173.622 173.622 175.658 -2.036 RESID 97 (V): CA 59.142 59.142 61.983 -2.841 RESID 97 (V): CB 30.771 30.771 34.784 -4.013 RESID 97 (V): H 7.650 7.650 7.491 0.159 RESID 98 (G): N 115.075 115.075 115.741 -0.666 RESID 98 (G): C 170.065 170.065 173.122 -3.057 RESID 98 (G): CA 42.739 42.739 44.406 -1.667 RESID 98 (G): H 8.712 8.712 8.610 0.102 RESID 99 (D): N 119.064 119.064 120.829 -1.765 RESID 99 (D): HA 4.675 4.675 4.612 0.063 RESID 99 (D): C 172.502 172.502 176.136 -3.634 RESID 99 (D): CA 50.581 50.581 54.975 -4.394 RESID 99 (D): CB 39.195 39.195 41.338 -2.143 RESID 99 (D): H 8.746 8.746 8.487 0.259 RESID 100 (G): N 109.333 109.333 107.016 2.317 RESID 100 (G): C 167.638 167.638 173.002 -5.364 RESID 100 (G): CA 40.109 40.109 45.601 -5.492 RESID 100 (G): H 8.285 8.285 8.565 -0.280 RESID 101 (E): N 120.835 120.835 121.120 -0.285 RESID 101 (E): HA 4.727 4.727 4.943 -0.216 RESID 101 (E): C 173.652 173.652 173.778 -0.126 RESID 101 (E): CA 55.449 55.449 55.515 -0.066 RESID 101 (E): CB 31.014 31.014 32.997 -1.983 RESID 101 (E): H 8.339 8.339 7.432 0.907 RESID 102 (H): N 126.597 126.597 123.189 3.408 RESID 102 (H): HA 5.406 5.406 5.452 -0.046 RESID 102 (H): C 174.479 174.479 174.097 0.382 RESID 102 (H): CA 52.912 52.912 54.888 -1.976 RESID 102 (H): CB 33.756 33.756 32.686 1.070 RESID 102 (H): H 10.029 10.029 8.174 1.855 RESID 103 (W): N 125.616 125.616 122.530 3.086 RESID 103 (W): HA 5.031 5.031 5.426 -0.395 RESID 103 (W): C 173.236 173.236 174.882 -1.646 RESID 103 (W): CA 54.833 54.833 56.604 -1.771 RESID 103 (W): CB 29.190 29.190 32.940 -3.750 RESID 103 (W): H 9.242 9.242 9.297 -0.056 RESID 104 (V): N 114.086 114.086 117.070 -2.984 RESID 104 (V): HA 6.133 6.133 5.404 0.729 RESID 104 (V): C 173.194 173.194 174.797 -1.603 RESID 104 (V): CA 57.329 57.329 58.979 -1.650 RESID 104 (V): CB 35.443 35.443 35.542 -0.099 RESID 104 (V): H 10.273 10.273 9.277 0.996 RESID 105 (Y): N 123.278 123.278 121.688 1.590 RESID 105 (Y): HA 4.660 4.660 4.791 -0.131 RESID 105 (Y): C 172.030 172.030 176.152 -4.122 RESID 105 (Y): CA 56.722 56.722 56.837 -0.115 RESID 105 (Y): CB 40.973 40.973 39.606 1.367 RESID 105 (Y): H 9.219 9.219 8.155 1.064 RESID 106 (S): N 123.619 123.619 114.820 8.799 RESID 106 (S): HA 5.226 5.226 5.136 0.090 RESID 106 (S): C 170.291 170.291 173.091 -2.800 RESID 106 (S): CA 56.800 56.800 57.483 -0.683 RESID 106 (S): CB 61.265 61.265 65.429 -4.164 RESID 106 (S): H 7.768 7.768 8.338 -0.570 RESID 107 (I): N 120.192 120.192 124.875 -4.683 RESID 107 (I): HA 4.759 4.759 4.693 0.066 RESID 107 (I): C 171.471 171.471 173.410 -1.939 RESID 107 (I): CA 57.011 57.011 60.693 -3.682 RESID 107 (I): CB 39.759 39.759 41.858 -2.099 RESID 107 (I): H 8.942 8.942 9.180 -0.238 RESID 108 (T): N 118.723 118.723 118.445 0.278 RESID 108 (T): HA 5.017 5.017 5.051 -0.034 RESID 108 (T): C 170.359 170.359 172.706 -2.347 RESID 108 (T): CA 56.686 56.686 58.680 -1.994 RESID 108 (T): CB 67.488 67.488 70.148 -2.660 RESID 108 (T): H 8.718 8.718 8.376 0.342 RESID 109 (P): HA 4.410 4.410 4.739 -0.329 RESID 109 (P): C 171.443 171.443 175.796 -4.353 RESID 109 (P): CA 59.824 59.824 62.469 -2.645 RESID 109 (P): CB 29.978 29.978 33.444 -3.466 RESID 110 (D): N 122.785 122.785 118.982 3.803 RESID 110 (D): HA 5.148 5.148 5.014 0.134 RESID 110 (D): C 174.113 174.113 176.568 -2.455 RESID 110 (D): CA 50.056 50.056 53.335 -3.279 RESID 110 (D): CB 40.689 40.689 44.627 -3.938 RESID 110 (D): H 9.061 9.061 8.494 0.567 RESID 111 (S): N 112.595 112.595 112.439 0.156 RESID 111 (S): HA 4.432 4.432 4.630 -0.198 RESID 111 (S): CA 58.333 58.333 58.911 -0.578 RESID 111 (S): CB 61.046 61.046 63.833 -2.787 RESID 111 (S): H 8.435 8.435 8.508 -0.073 RESID 112 (S): N 116.615 116.615 115.624 0.991 RESID 112 (S): HA 4.862 4.862 4.709 0.153 RESID 112 (S): C 170.519 170.519 173.562 -3.043 RESID 112 (S): CA 54.017 54.017 56.670 -2.653 RESID 112 (S): CB 62.948 62.948 65.585 -2.637 RESID 112 (S): H 8.035 8.035 7.492 0.543 RESID 113 (W): N 120.576 120.576 123.799 -3.223 RESID 113 (W): HA 4.554 4.554 4.659 -0.105 RESID 113 (W): C 174.599 174.599 175.399 -0.800 RESID 113 (W): CA 56.882 56.882 57.289 -0.407 RESID 113 (W): CB 27.360 27.360 30.025 -2.665 RESID 113 (W): H 8.318 8.318 8.472 -0.154 RESID 114 (K): N 123.372 123.372 127.271 -3.899 RESID 114 (K): HA 4.894 4.894 4.549 0.345 RESID 114 (K): C 172.772 172.772 174.823 -2.051 RESID 114 (K): CA 52.948 52.948 56.050 -3.102 RESID 114 (K): CB 34.250 34.250 35.382 -1.132 RESID 114 (K): H 8.782 8.782 8.768 0.014 RESID 115 (T): N 120.929 120.929 121.793 -0.864 RESID 115 (T): HA 5.226 5.226 4.640 0.586 RESID 115 (T): C 171.778 171.778 174.859 -3.081 RESID 115 (T): CA 59.671 59.671 63.214 -3.543 RESID 115 (T): CB 66.938 66.938 69.122 -2.184 RESID 115 (T): H 8.689 8.689 8.390 0.299 RESID 116 (I): N 131.929 131.929 128.802 3.127 RESID 116 (I): HA 4.184 4.184 4.239 -0.055 RESID 116 (I): C 171.012 171.012 174.620 -3.608 RESID 116 (I): CA 56.357 56.357 60.157 -3.800 RESID 116 (I): CB 34.331 34.331 37.742 -3.411 RESID 116 (I): H 9.470 9.470 9.135 0.335 RESID 117 (E): N 124.514 124.514 127.415 -2.901 RESID 117 (E): HA 4.870 4.870 4.451 0.419 RESID 117 (E): C 173.332 173.332 175.716 -2.384 RESID 117 (E): CA 51.798 51.798 56.480 -4.682 RESID 117 (E): CB 29.693 29.693 29.977 -0.284 RESID 117 (E): H 8.089 8.089 8.547 -0.458 RESID 118 (I): N 125.005 125.005 125.464 -0.459 RESID 118 (I): HA 4.423 4.423 4.412 0.011 RESID 118 (I): C 171.765 171.765 173.171 -1.406 RESID 118 (I): CA 55.640 55.640 58.102 -2.462 RESID 118 (I): CB 37.429 37.429 40.217 -2.788 RESID 118 (I): H 9.322 9.322 8.503 0.819 RESID 119 (P): HA 4.837 4.837 5.313 -0.476 RESID 119 (P): C 176.780 176.780 178.589 -1.809 RESID 119 (P): CA 59.404 59.404 61.551 -2.147 RESID 119 (P): CB 29.065 29.065 33.137 -4.072 RESID 120 (F): N 124.627 124.627 118.770 5.857 RESID 120 (F): HA 4.994 4.994 4.441 0.553 RESID 120 (F): C 175.402 175.402 177.170 -1.768 RESID 120 (F): CA 59.272 59.272 60.329 -1.057 RESID 120 (F): CB 35.245 35.245 37.972 -2.727 RESID 120 (F): H 8.160 8.160 9.168 -1.008 RESID 121 (S): N 110.551 110.551 115.765 -5.214 RESID 121 (S): HA 4.647 4.647 3.903 0.744 RESID 121 (S): C 173.187 173.187 175.432 -2.245 RESID 121 (S): CA 57.359 57.359 60.119 -2.760 RESID 121 (S): CB 60.639 60.639 62.548 -1.909 RESID 121 (S): H 8.367 8.367 8.228 0.139 RESID 122 (S): N 117.166 117.166 116.833 0.333 RESID 122 (S): HA 4.946 4.946 4.447 0.499 RESID 122 (S): C 172.296 172.296 173.306 -1.010 RESID 122 (S): CA 57.525 57.525 59.764 -2.239 RESID 122 (S): CB 61.716 61.716 63.711 -1.995 RESID 122 (S): H 8.537 8.537 7.748 0.789 RESID 123 (F): N 119.840 119.840 120.798 -0.958 RESID 123 (F): HA 4.647 4.647 5.303 -0.656 RESID 123 (F): C 173.527 173.527 175.989 -2.462 RESID 123 (F): CA 58.778 58.778 58.098 0.680 RESID 123 (F): CB 38.547 38.547 41.088 -2.541 RESID 123 (F): H 7.807 7.807 7.461 0.346 RESID 124 (R): N 120.098 120.098 121.853 -1.755 RESID 124 (R): HA 5.341 5.341 5.077 0.264 RESID 124 (R): C 172.631 172.631 174.510 -1.879 RESID 124 (R): CA 51.325 51.325 54.872 -3.547 RESID 124 (R): CB 30.721 30.721 34.748 -4.027 RESID 124 (R): H 9.297 9.297 8.977 0.320 RESID 125 (R): N 126.739 126.739 123.133 3.606 RESID 125 (R): HA 2.962 2.962 5.071 -2.109 RESID 125 (R): C 174.319 174.319 176.160 -1.841 RESID 125 (R): CA 55.036 55.036 54.515 0.521 RESID 125 (R): CB 27.348 27.348 31.459 -4.112 RESID 125 (R): H 8.611 8.611 8.514 0.097 RESID 126 (R): N 126.556 126.556 122.478 4.078 RESID 126 (R): HA 3.964 3.964 4.372 -0.408 RESID 126 (R): C 174.021 174.021 174.957 -0.936 RESID 126 (R): CA 55.538 55.538 55.535 0.002 RESID 126 (R): CB 29.739 29.739 31.646 -1.907 RESID 126 (R): H 7.917 7.917 8.269 -0.352 RESID 127 (L): N 124.550 124.550 115.742 8.808 RESID 127 (L): HA 4.654 4.654 4.757 -0.103 RESID 127 (L): C 175.775 175.775 176.505 -0.730 RESID 127 (L): CA 53.208 53.208 54.957 -1.749 RESID 127 (L): CB 41.378 41.378 42.945 -1.567 RESID 127 (L): H 8.817 8.817 8.464 0.353 RESID 128 (D): N 116.209 116.209 119.340 -3.131 RESID 128 (D): HA 4.549 4.549 4.547 0.002 RESID 128 (D): C 172.491 172.491 176.121 -3.630 RESID 128 (D): CA 52.492 52.492 55.848 -3.356 RESID 128 (D): CB 36.582 36.582 41.235 -4.653 RESID 128 (D): H 9.072 9.072 8.476 0.596 RESID 129 (Y): N 119.329 119.329 120.149 -0.820 RESID 129 (Y): HA 4.353 4.353 4.619 -0.266 RESID 129 (Y): C 169.992 169.992 173.841 -3.849 RESID 129 (Y): CA 56.345 56.345 57.771 -1.426 RESID 129 (Y): CB 38.447 38.447 39.644 -1.197 RESID 129 (Y): H 7.002 7.002 7.567 -0.565 RESID 130 (Q): N 121.469 121.469 125.554 -4.085 RESID 130 (Q): HA 3.909 3.909 4.397 -0.488 RESID 130 (Q): C 170.223 170.223 173.127 -2.904 RESID 130 (Q): CA 49.789 49.789 53.397 -3.608 RESID 130 (Q): CB 29.625 29.625 31.992 -2.367 RESID 130 (Q): H 6.288 6.288 7.989 -1.700 RESID 132 (P): HA 4.410 4.410 4.334 0.076 RESID 132 (P): C 175.720 175.720 177.235 -1.515 RESID 132 (P): CA 62.073 62.073 64.064 -1.992 RESID 132 (P): CB 29.115 29.115 31.864 -2.749 RESID 133 (G): N 104.558 104.558 108.634 -4.076 RESID 133 (G): C 171.229 171.229 173.887 -2.658 RESID 133 (G): CA 42.515 42.515 43.600 -1.085 RESID 133 (G): H 8.298 8.298 8.437 -0.139 RESID 134 (Q): N 116.684 116.684 120.608 -3.924 RESID 134 (Q): HA 4.367 4.367 4.276 0.091 RESID 134 (Q): C 172.815 172.815 175.154 -2.339 RESID 134 (Q): CA 53.804 53.804 55.006 -1.202 RESID 134 (Q): CB 24.866 24.866 28.951 -4.085 RESID 134 (Q): H 7.273 7.273 7.519 -0.246 RESID 135 (D): N 118.688 118.688 122.775 -4.087 RESID 135 (D): HA 4.362 4.362 4.578 -0.216 RESID 135 (D): C 174.301 174.301 175.139 -0.838 RESID 135 (D): CA 51.810 51.810 54.179 -2.369 RESID 135 (D): CB 36.904 36.904 41.167 -4.263 RESID 135 (D): H 8.844 8.844 8.247 0.597 RESID 136 (M): N 114.721 114.721 125.797 -11.076 RESID 136 (M): HA 4.035 4.035 4.707 -0.672 RESID 136 (M): C 174.252 174.252 176.471 -2.219 RESID 136 (M): CA 54.461 54.461 53.223 1.238 RESID 136 (M): CB 29.439 29.439 32.517 -3.078 RESID 136 (M): H 7.585 7.585 8.688 -1.103 RESID 137 (S): N 118.130 118.130 114.924 3.206 RESID 137 (S): HA 4.392 4.392 4.483 -0.091 RESID 137 (S): C 174.811 174.811 176.049 -1.238 RESID 137 (S): CA 57.841 57.841 59.087 -1.246 RESID 137 (S): CB 62.369 62.369 63.779 -1.410 RESID 137 (S): H 9.140 9.140 8.285 0.855 RESID 138 (G): N 114.534 114.534 111.768 2.766 RESID 138 (G): C 170.903 170.903 173.757 -2.854 RESID 138 (G): CA 44.197 44.197 45.692 -1.495 RESID 138 (G): H 10.549 10.549 8.701 1.848 RESID 139 (T): N 112.564 112.564 113.867 -1.303 RESID 139 (T): HA 4.538 4.538 4.596 -0.058 RESID 139 (T): C 168.086 168.086 172.469 -4.383 RESID 139 (T): CA 57.132 57.132 59.779 -2.647 RESID 139 (T): CB 68.854 68.854 70.920 -2.066 RESID 139 (T): H 8.504 8.504 7.599 0.905 RESID 140 (L): N 129.971 129.971 126.505 3.466 RESID 140 (L): HA 3.771 3.771 4.176 -0.405 RESID 140 (L): C 172.175 172.175 175.220 -3.045 RESID 140 (L): CA 51.335 51.335 53.988 -2.653 RESID 140 (L): CB 35.872 35.872 41.384 -5.512 RESID 140 (L): H 7.900 7.900 7.760 0.140 RESID 141 (D): N 132.200 132.200 126.152 6.048 RESID 141 (D): HA 4.704 4.704 4.756 -0.052 RESID 141 (D): C 172.137 172.137 175.849 -3.712 RESID 141 (D): CA 51.692 51.692 52.978 -1.286 RESID 141 (D): CB 38.561 38.561 42.273 -3.712 RESID 141 (D): H 9.101 9.101 9.058 0.043 RESID 142 (L): N 122.667 122.667 122.144 0.523 RESID 142 (L): HA 3.740 3.740 4.122 -0.382 RESID 142 (L): CA 53.747 53.747 56.213 -2.466 RESID 142 (L): CB 39.898 39.898 41.930 -2.032 RESID 142 (L): H 7.799 7.799 8.602 -0.803 RESID 143 (D): N 112.789 112.789 115.439 -2.650 RESID 143 (D): HA 4.916 4.916 4.523 0.393 RESID 143 (D): C 173.547 173.547 175.893 -2.346 RESID 143 (D): CA 51.101 51.101 54.334 -3.233 RESID 143 (D): CB 37.298 37.298 40.847 -3.549 RESID 143 (D): H 8.473 8.473 8.267 0.206 RESID 144 (N): N 120.743 120.743 118.197 2.546 RESID 144 (N): HA 5.079 5.079 4.839 0.240 RESID 144 (N): C 171.278 171.278 173.304 -2.026 RESID 144 (N): CA 49.474 49.474 52.708 -3.234 RESID 144 (N): CB 38.179 38.179 40.349 -2.170 RESID 144 (N): H 7.867 7.867 7.405 0.462 RESID 145 (I): N 122.844 122.844 124.607 -1.763 RESID 145 (I): HA 3.840 3.840 4.335 -0.495 RESID 145 (I): C 172.420 172.420 174.503 -2.083 RESID 145 (I): CA 57.861 57.861 58.696 -0.835 RESID 145 (I): CB 33.407 33.407 40.323 -6.916 RESID 145 (I): H 8.770 8.770 8.581 0.190 RESID 146 (D): N 125.428 125.428 126.368 -0.940 RESID 146 (D): HA 4.653 4.653 4.652 0.001 RESID 146 (D): C 172.931 172.931 175.930 -2.999 RESID 146 (D): CA 53.352 53.352 56.162 -2.810 RESID 146 (D): CB 43.912 43.912 43.211 0.701 RESID 146 (D): H 9.355 9.355 9.067 0.288 RESID 147 (S): N 108.442 108.442 112.120 -3.678 RESID 147 (S): HA 5.054 5.054 5.357 -0.303 RESID 147 (S): C 169.957 169.957 173.134 -3.177 RESID 147 (S): CA 54.584 54.584 57.851 -3.267 RESID 147 (S): CB 62.518 62.518 67.314 -4.796 RESID 147 (S): H 7.927 7.927 7.858 0.069 RESID 148 (I): N 110.150 110.150 120.217 -10.067 RESID 148 (I): HA 5.649 5.649 4.865 0.784 RESID 148 (I): C 171.932 171.932 175.422 -3.490 RESID 148 (I): CA 56.622 56.622 60.883 -4.261 RESID 148 (I): CB 38.713 38.713 38.934 -0.221 RESID 148 (I): H 8.043 8.043 8.986 -0.943 RESID 149 (H): N 118.612 118.612 122.982 -4.370 RESID 149 (H): HA 6.490 6.490 5.309 1.181 RESID 149 (H): C 174.287 174.287 173.602 0.685 RESID 149 (H): CA 51.902 51.902 55.279 -3.377 RESID 149 (H): CB 33.959 33.959 34.654 -0.695 RESID 149 (H): H 9.331 9.331 9.302 0.029 RESID 150 (F): N 117.037 117.037 124.650 -7.613 RESID 150 (F): HA 5.530 5.530 5.097 0.433 RESID 150 (F): C 172.808 172.808 172.870 -0.062 RESID 150 (F): CA 56.503 56.503 56.132 0.371 RESID 150 (F): CB 39.280 39.280 42.692 -3.412 RESID 150 (F): H 8.788 8.788 9.224 -0.436 RESID 151 (M): N 119.781 119.781 122.892 -3.111 RESID 151 (M): HA 4.664 4.664 3.911 0.753 RESID 151 (M): C 170.282 170.282 173.620 -3.338 RESID 151 (M): CA 52.146 52.146 53.907 -1.761 RESID 151 (M): CB 34.947 34.947 37.591 -2.644 RESID 151 (M): H 9.761 9.761 8.530 1.231 RESID 152 (Y): N 117.149 117.149 120.558 -3.409 RESID 152 (Y): HA 4.076 4.076 3.957 0.119 RESID 152 (Y): C 171.554 171.554 175.705 -4.151 RESID 152 (Y): CA 55.345 55.345 58.121 -2.776 RESID 152 (Y): CB 36.904 36.904 38.604 -1.700 RESID 152 (Y): H 6.275 6.275 6.944 -0.669 RESID 153 (A): N 121.523 121.523 122.579 -1.056 RESID 153 (A): HA 4.163 4.163 4.034 0.129 RESID 153 (A): C 173.777 173.777 175.361 -1.584 RESID 153 (A): CA 49.185 49.185 51.833 -2.648 RESID 153 (A): CB 19.965 19.965 19.907 0.058 RESID 153 (A): H 10.019 10.019 8.235 1.784 RESID 154 (N): N 114.643 114.643 116.078 -1.435 RESID 154 (N): HA 5.184 5.184 4.655 0.529 RESID 154 (N): C 173.267 173.267 173.722 -0.455 RESID 154 (N): CA 49.915 49.915 51.819 -1.904 RESID 154 (N): CB 36.713 36.713 40.176 -3.463 RESID 154 (N): H 8.141 8.141 7.384 0.757 RESID 156 (K): N 119.099 119.099 120.001 -0.902 RESID 156 (K): HA 4.738 4.738 4.956 -0.218 RESID 156 (K): C 173.965 173.965 175.085 -1.120 RESID 156 (K): CA 53.872 53.872 55.462 -1.590 RESID 156 (K): CB 30.426 30.426 37.099 -6.673 RESID 156 (K): H 8.298 8.298 8.030 0.268 RESID 157 (S): N 115.584 115.584 115.389 0.195 RESID 157 (S): HA 5.055 5.055 5.555 -0.500 RESID 157 (S): C 169.925 169.925 174.617 -4.692 RESID 157 (S): CA 55.617 55.617 58.044 -2.427 RESID 157 (S): CB 63.180 63.180 64.657 -1.477 RESID 157 (S): H 8.240 8.240 8.504 -0.264 RESID 158 (G): N 108.219 108.219 108.216 0.003 RESID 158 (G): C 168.322 168.322 171.818 -3.496 RESID 158 (G): CA 43.565 43.565 45.513 -1.948 RESID 158 (G): H 6.942 6.942 8.850 -1.908 RESID 159 (K): N 116.608 116.608 119.528 -2.920 RESID 159 (K): HA 5.521 5.521 5.434 0.087 RESID 159 (K): C 172.966 172.966 175.035 -2.069 RESID 159 (K): CA 53.141 53.141 54.821 -1.679 RESID 159 (K): CB 34.705 34.705 36.190 -1.485 RESID 159 (K): H 7.925 7.925 7.996 -0.071 RESID 160 (F): N 121.804 121.804 119.925 1.879 RESID 160 (F): HA 5.525 5.525 5.059 0.466 RESID 160 (F): C 168.125 168.125 173.806 -5.681 RESID 160 (F): CA 53.315 53.315 57.116 -3.801 RESID 160 (F): CB 39.051 39.051 43.973 -4.922 RESID 160 (F): H 8.834 8.834 9.091 -0.257 RESID 161 (V): N 119.787 119.787 114.431 5.356 RESID 161 (V): HA 5.378 5.378 5.356 0.022 RESID 161 (V): C 170.736 170.736 174.103 -3.367 RESID 161 (V): CA 56.656 56.656 59.817 -3.161 RESID 161 (V): CB 31.937 31.937 35.170 -3.233 RESID 161 (V): H 9.277 9.277 9.233 0.044 RESID 162 (V): N 121.357 121.357 121.469 -0.112 RESID 162 (V): HA 5.967 5.967 5.095 0.872 RESID 162 (V): C 170.928 170.928 173.314 -2.386 RESID 162 (V): CA 55.686 55.686 59.067 -3.381 RESID 162 (V): CB 33.842 33.842 35.577 -1.735 RESID 162 (V): H 8.453 8.453 8.594 -0.141 RESID 163 (D): N 119.088 119.088 126.484 -7.396 RESID 163 (D): HA 5.579 5.579 5.270 0.309 RESID 163 (D): C 172.563 172.563 174.963 -2.400 RESID 163 (D): CA 49.482 49.482 51.887 -2.405 RESID 163 (D): CB 42.463 42.463 45.244 -2.781 RESID 163 (D): H 9.233 9.233 8.847 0.386 RESID 164 (N): N 117.316 117.316 114.770 2.546 RESID 164 (N): HA 4.649 4.649 4.726 -0.077 RESID 164 (N): C 170.940 170.940 174.978 -4.038 RESID 164 (N): CA 52.672 52.672 54.041 -1.369 RESID 164 (N): CB 35.395 35.395 37.304 -1.909 RESID 164 (N): H 9.864 9.864 9.183 0.681 RESID 165 (I): N 118.660 118.660 120.075 -1.415 RESID 165 (I): HA 5.439 5.439 4.512 0.927 RESID 165 (I): C 173.336 173.336 176.115 -2.779 RESID 165 (I): CA 59.155 59.155 62.654 -3.499 RESID 165 (I): CB 35.187 35.187 37.753 -2.566 RESID 165 (I): H 8.716 8.716 7.959 0.757 RESID 166 (K): N 127.896 127.896 125.816 2.080 RESID 166 (K): HA 5.178 5.178 5.131 0.047 RESID 166 (K): C 170.453 170.453 174.368 -3.915 RESID 166 (K): CA 52.524 52.524 54.646 -2.122 RESID 166 (K): CB 35.246 35.246 37.352 -2.106 RESID 166 (K): H 9.921 9.921 9.052 0.869 RESID 167 (L): N 120.747 120.747 122.724 -1.977 RESID 167 (L): HA 4.836 4.836 4.804 0.032 RESID 167 (L): C 173.703 173.703 174.510 -0.807 RESID 167 (L): CA 50.579 50.579 53.344 -2.765 RESID 167 (L): CB 40.711 40.711 44.911 -4.200 RESID 167 (L): H 8.552 8.552 8.747 -0.195 RESID 168 (I): N 116.914 116.914 123.406 -6.492 RESID 168 (I): HA 4.989 4.989 4.598 0.392 RESID 168 (I): C 173.923 173.923 176.490 -2.567 RESID 168 (I): CA 57.376 57.376 57.999 -0.623 RESID 168 (I): CB 38.938 38.938 39.189 -0.251 RESID 168 (I): H 8.523 8.523 8.742 -0.219 RESID 169 (G): N 114.527 114.527 114.929 -0.402 RESID 169 (G): C 169.252 169.252 173.867 -4.615 RESID 169 (G): CA 42.925 42.925 46.075 -3.150 RESID 169 (G): H 8.942 8.942 8.551 0.391 RESID 170 (A): N 123.678 123.678 122.586 1.092 RESID 170 (A): HA 4.424 4.424 4.403 0.021 RESID 170 (A): C 174.985 174.985 176.588 -1.603 RESID 170 (A): CA 49.344 49.344 51.694 -2.350 RESID 170 (A): CB 17.087 17.087 19.939 -2.853 RESID 170 (A): H 8.321 8.321 7.807 0.514 RESID 171 (L): N 122.139 122.139 120.915 1.224 RESID 171 (L): HA 4.405 4.405 4.762 -0.357 RESID 171 (L): C 174.478 174.478 175.152 -0.674 RESID 171 (L): CA 52.634 52.634 54.767 -2.133 RESID 171 (L): CB 40.111 40.111 44.283 -4.172 RESID 171 (L): H 8.182 8.182 8.421 -0.239 N HA C CA CB H RESID 3 (S): -3.463 ----- -0.082 ----- ----- -0.504 RESID 6 (G): 4.262 ----- -3.041 -1.317 ----- 0.727 RESID 7 (E): -2.266 0.818 -2.461 -3.317 0.221 -0.151 RESID 8 (K): 0.994 0.099 -2.791 -2.128 -2.822 -0.343 RESID 9 (M): 2.374 0.046 -2.224 -3.616 -3.949 0.244 RESID 10 (L): 4.061 -0.143 -1.726 -2.013 -3.308 0.822 RESID 11 (D): -1.893 -0.205 -3.666 -0.266 -3.705 0.072 RESID 12 (D): 3.686 -0.106 -1.322 -2.838 -3.401 -0.590 RESID 13 (F): 0.888 -0.015 -4.388 -0.285 -4.216 0.847 RESID 14 (E): -6.444 0.590 -1.642 -4.503 -3.350 -0.566 RESID 15 (G): 3.412 ----- -0.857 -2.856 ----- 0.762 RESID 16 (V): 1.796 0.347 -3.970 -3.785 -2.349 -0.064 RESID 17 (L): -2.943 0.540 -1.907 -3.066 -3.422 0.394 RESID 18 (N): 4.845 0.685 -1.985 -1.084 -1.291 1.605 RESID 19 (W): 1.200 0.019 -1.175 -0.310 -4.923 0.007 RESID 20 (G): 3.038 ----- -2.388 -3.582 ----- 0.468 RESID 21 (S): -5.405 0.034 -3.630 -1.875 -1.505 0.495 RESID 22 (Y): -2.638 0.461 -3.658 -2.747 -4.443 0.421 RESID 23 (S): -4.364 -0.309 -4.423 -1.571 -4.016 0.036 RESID 24 (G): -6.047 ----- -5.481 -1.571 ----- -1.076 RESID 25 (E): -4.054 0.057 -4.070 -4.973 -4.213 0.182 RESID 26 (G): 0.904 ----- -2.151 -1.797 ----- 0.751 RESID 27 (A): 0.988 0.016 -0.822 -1.937 -3.926 -0.556 RESID 28 (K): 0.002 0.165 -3.155 -3.346 -2.705 0.483 RESID 29 (V): -2.839 0.945 -5.362 -4.406 -2.066 -0.154 RESID 30 (S): -1.909 0.220 -2.053 -3.424 -1.628 0.567 RESID 31 (T): -4.093 0.210 -1.501 -3.357 -2.002 0.140 RESID 32 (K): -1.884 0.014 -2.309 -1.433 -0.256 -0.701 RESID 33 (I): 2.287 0.537 -3.044 -4.394 -4.836 0.136 RESID 34 (V): 0.182 0.169 -1.565 -2.896 -1.471 0.180 RESID 35 (S): -0.799 -0.056 ----- -0.144 -2.692 -0.182 RESID 36 (G): -0.193 ----- -3.211 -3.589 ----- 1.093 RESID 37 (K): 9.732 -0.588 -1.801 -2.326 -3.947 0.023 RESID 38 (T): 0.371 -0.061 -2.051 -3.977 -3.533 -0.462 RESID 40 (N): 6.770 0.137 -1.807 -1.816 -3.293 2.353 RESID 41 (G): 4.279 ----- -5.669 -2.937 ----- 0.823 RESID 42 (M): -0.270 -0.384 -2.625 -2.742 -4.260 -0.808 RESID 43 (E): 2.637 -0.486 -2.403 -2.968 -2.693 0.226 RESID 44 (V): 6.379 -0.388 -2.814 -2.050 -5.564 -0.089 RESID 45 (S): 2.395 0.116 -3.271 -3.368 -1.861 -0.055 RESID 46 (Y): -5.158 0.948 -3.963 -4.863 0.001 -0.353 RESID 47 (T): -2.763 0.299 -2.580 -4.474 -0.657 0.610 RESID 48 (G): -1.366 ----- -1.734 -3.360 ----- -1.089 RESID 49 (T): -6.474 -0.091 -3.236 -3.038 -1.274 -0.831 RESID 51 (D): -3.791 0.405 -3.132 -2.696 -2.406 0.220 RESID 52 (G): 2.124 ----- -1.748 -2.362 ----- 0.387 RESID 53 (Y): -3.130 -1.600 -4.700 -3.288 -2.115 -0.932 RESID 54 (W): -6.253 -0.175 -3.517 -2.997 -2.620 -1.625 RESID 55 (G): 3.473 ----- -4.775 -1.623 ----- 0.520 RESID 56 (T): -2.998 0.537 -2.584 -5.352 -3.381 0.840 RESID 57 (V): -2.908 0.841 -4.979 -5.318 -2.734 0.037 RESID 58 (Y): 3.968 -0.751 -1.509 -4.503 -6.288 -0.749 RESID 59 (S): 0.004 -0.469 -3.083 -2.909 -3.756 -0.741 RESID 60 (L): -1.946 -0.750 -2.231 -2.735 -2.989 -0.314 RESID 61 (P): ----- 0.266 -3.321 -3.521 -2.769 ----- RESID 62 (D): -1.852 0.077 -3.042 -2.893 -0.603 -1.345 RESID 63 (G): 3.116 ----- -2.226 -2.025 ----- -0.173 RESID 64 (D): -8.173 0.418 -1.581 -2.675 -3.639 -0.024 RESID 65 (W): 6.967 0.699 -3.465 -5.000 -3.105 1.398 RESID 66 (S): -1.183 0.208 ----- -1.225 -0.005 0.310 RESID 70 (K): -0.298 -0.673 -4.549 -3.798 -1.704 0.430 RESID 71 (I): -2.016 0.419 -4.731 -3.369 -2.014 -0.896 RESID 72 (S): 4.050 0.993 -2.327 -3.564 -0.739 0.878 RESID 73 (F): -2.727 -0.193 -3.098 -1.479 -2.824 0.418 RESID 74 (D): -1.176 0.620 -1.057 -2.619 -1.844 0.038 RESID 75 (I): -4.990 1.369 -1.890 -2.323 0.267 1.450 RESID 76 (K): -0.987 -0.163 -1.583 -1.158 -2.002 -0.009 RESID 77 (S): 4.650 -0.059 -3.075 -2.207 -2.515 0.581 RESID 78 (V): 0.846 -0.165 -2.924 -2.830 -3.167 -0.576 RESID 79 (D): -0.684 0.107 -3.027 -2.377 -2.068 0.585 RESID 80 (G): -0.653 ----- -3.166 -2.268 ----- 0.863 RESID 81 (S): -1.114 0.117 -2.109 -4.025 -2.208 0.565 RESID 82 (A): 0.769 0.274 -3.045 -2.131 -2.550 0.406 RESID 83 (N): 1.957 0.419 -3.731 -0.911 -0.446 0.115 RESID 84 (E): 7.003 -0.030 -4.420 -1.227 -2.141 -0.294 RESID 85 (I): -2.180 -0.001 -1.776 -1.004 -1.562 -0.027 RESID 86 (R): -2.012 0.479 -2.854 -1.254 -1.716 0.464 RESID 87 (F): 2.383 0.112 ----- -3.659 -1.465 0.342 RESID 88 (M): 9.094 0.132 -3.475 -3.308 -0.611 -0.562 RESID 89 (I): 1.372 -0.668 -3.353 -0.140 -1.754 -0.099 RESID 90 (A): -1.107 0.494 -0.579 -2.859 -2.919 -0.504 RESID 91 (E): -3.312 0.219 -2.226 -1.881 -2.571 -0.170 RESID 92 (K): -3.320 -0.202 -3.463 -1.737 -2.638 0.093 RESID 93 (S): -2.065 -0.257 -1.643 -4.544 -2.334 -0.016 RESID 94 (I): 7.272 0.211 -1.749 -1.698 -1.030 0.799 RESID 95 (N): -2.064 0.287 -2.458 -3.748 -2.383 0.411 RESID 96 (G): -2.060 ----- -2.695 -2.826 ----- -0.312 RESID 97 (V): -1.098 0.027 -2.036 -2.841 -4.013 0.159 RESID 98 (G): -0.666 ----- -3.057 -1.667 ----- 0.102 RESID 99 (D): -1.765 0.063 -3.634 -4.394 -2.143 0.259 RESID 100 (G): 2.317 ----- -5.364 -5.492 ----- -0.280 RESID 101 (E): -0.285 -0.216 -0.126 -0.066 -1.983 0.907 RESID 102 (H): 3.408 -0.046 0.382 -1.976 1.070 1.855 RESID 103 (W): 3.086 -0.395 -1.646 -1.771 -3.750 -0.056 RESID 104 (V): -2.984 0.729 -1.603 -1.650 -0.099 0.996 RESID 105 (Y): 1.590 -0.131 -4.122 -0.115 1.367 1.064 RESID 106 (S): 8.799 0.090 -2.800 -0.683 -4.164 -0.570 RESID 107 (I): -4.683 0.066 -1.939 -3.682 -2.099 -0.238 RESID 108 (T): 0.278 -0.034 -2.347 -1.994 -2.660 0.342 RESID 109 (P): ----- -0.329 -4.353 -2.645 -3.466 ----- RESID 110 (D): 3.803 0.134 -2.455 -3.279 -3.938 0.567 RESID 111 (S): 0.156 -0.198 ----- -0.578 -2.787 -0.073 RESID 112 (S): 0.991 0.153 -3.043 -2.653 -2.637 0.543 RESID 113 (W): -3.223 -0.105 -0.800 -0.407 -2.665 -0.154 RESID 114 (K): -3.899 0.345 -2.051 -3.102 -1.132 0.014 RESID 115 (T): -0.864 0.586 -3.081 -3.543 -2.184 0.299 RESID 116 (I): 3.127 -0.055 -3.608 -3.800 -3.411 0.335 RESID 117 (E): -2.901 0.419 -2.384 -4.682 -0.284 -0.458 RESID 118 (I): -0.459 0.011 -1.406 -2.462 -2.788 0.819 RESID 119 (P): ----- -0.476 -1.809 -2.147 -4.072 ----- RESID 120 (F): 5.857 0.553 -1.768 -1.057 -2.727 -1.008 RESID 121 (S): -5.214 0.744 -2.245 -2.760 -1.909 0.139 RESID 122 (S): 0.333 0.499 -1.010 -2.239 -1.995 0.789 RESID 123 (F): -0.958 -0.656 -2.462 0.680 -2.541 0.346 RESID 124 (R): -1.755 0.264 -1.879 -3.547 -4.027 0.320 RESID 125 (R): 3.606 -2.109 -1.841 0.521 -4.112 0.097 RESID 126 (R): 4.078 -0.408 -0.936 0.002 -1.907 -0.352 RESID 127 (L): 8.808 -0.103 -0.730 -1.749 -1.567 0.353 RESID 128 (D): -3.131 0.002 -3.630 -3.356 -4.653 0.596 RESID 129 (Y): -0.820 -0.266 -3.849 -1.426 -1.197 -0.565 RESID 130 (Q): -4.085 -0.488 -2.904 -3.608 -2.367 -1.700 RESID 132 (P): ----- 0.076 -1.515 -1.992 -2.749 ----- RESID 133 (G): -4.076 ----- -2.658 -1.085 ----- -0.139 RESID 134 (Q): -3.924 0.091 -2.339 -1.202 -4.085 -0.246 RESID 135 (D): -4.087 -0.216 -0.838 -2.369 -4.263 0.597 RESID 136 (M): -11.076 -0.672 -2.219 1.238 -3.078 -1.103 RESID 137 (S): 3.206 -0.091 -1.238 -1.246 -1.410 0.855 RESID 138 (G): 2.766 ----- -2.854 -1.495 ----- 1.848 RESID 139 (T): -1.303 -0.058 -4.383 -2.647 -2.066 0.905 RESID 140 (L): 3.466 -0.405 -3.045 -2.653 -5.512 0.140 RESID 141 (D): 6.048 -0.052 -3.712 -1.286 -3.712 0.043 RESID 142 (L): 0.523 -0.382 ----- -2.466 -2.032 -0.803 RESID 143 (D): -2.650 0.393 -2.346 -3.233 -3.549 0.206 RESID 144 (N): 2.546 0.240 -2.026 -3.234 -2.170 0.462 RESID 145 (I): -1.763 -0.495 -2.083 -0.835 -6.916 0.190 RESID 146 (D): -0.940 0.001 -2.999 -2.810 0.701 0.288 RESID 147 (S): -3.678 -0.303 -3.177 -3.267 -4.796 0.069 RESID 148 (I): -10.067 0.784 -3.490 -4.261 -0.221 -0.943 RESID 149 (H): -4.370 1.181 0.685 -3.377 -0.695 0.029 RESID 150 (F): -7.613 0.433 -0.062 0.371 -3.412 -0.436 RESID 151 (M): -3.111 0.753 -3.338 -1.761 -2.644 1.231 RESID 152 (Y): -3.409 0.119 -4.151 -2.776 -1.700 -0.669 RESID 153 (A): -1.056 0.129 -1.584 -2.648 0.058 1.784 RESID 154 (N): -1.435 0.529 -0.455 -1.904 -3.463 0.757 RESID 156 (K): -0.902 -0.218 -1.120 -1.590 -6.673 0.268 RESID 157 (S): 0.195 -0.500 -4.692 -2.427 -1.477 -0.264 RESID 158 (G): 0.003 ----- -3.496 -1.948 ----- -1.908 RESID 159 (K): -2.920 0.087 -2.069 -1.679 -1.485 -0.071 RESID 160 (F): 1.879 0.466 -5.681 -3.801 -4.922 -0.257 RESID 161 (V): 5.356 0.022 -3.367 -3.161 -3.233 0.044 RESID 162 (V): -0.112 0.872 -2.386 -3.381 -1.735 -0.141 RESID 163 (D): -7.396 0.309 -2.400 -2.405 -2.781 0.386 RESID 164 (N): 2.546 -0.077 -4.038 -1.369 -1.909 0.681 RESID 165 (I): -1.415 0.927 -2.779 -3.499 -2.566 0.757 RESID 166 (K): 2.080 0.047 -3.915 -2.122 -2.106 0.869 RESID 167 (L): -1.977 0.032 -0.807 -2.765 -4.200 -0.195 RESID 168 (I): -6.492 0.392 -2.567 -0.623 -0.251 -0.219 RESID 169 (G): -0.402 ----- -4.615 -3.150 ----- 0.391 RESID 170 (A): 1.092 0.021 -1.603 -2.350 -2.853 0.514 RESID 171 (L): 1.224 -0.357 -0.674 -2.133 -4.172 -0.239 DATA CS_STAT_INFO N RMS: 3.770 ppm Count: 157 Average Difference: 0.328 +/- 3.768 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 179 Average Difference: -0.074 +/- 0.504 ppm DATA CS_STAT_INFO C RMS: 2.896 ppm Count: 156 Average Difference: 2.616 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 2.786 ppm Count: 160 Average Difference: 2.471 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 2.945 ppm Count: 141 Average Difference: 2.538 +/- 1.498 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 157 Average Difference: -0.136 +/- 0.688 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 126.712 -7.664 RESID 2 (A): HA 4.284 4.284 4.849 -0.565 RESID 2 (A): C 174.144 174.144 176.188 -2.044 RESID 2 (A): CA 48.383 48.383 52.284 -3.901 RESID 2 (A): CB 19.829 19.829 20.343 -0.514 RESID 2 (A): H 9.577 9.577 8.505 1.072 RESID 3 (S): N 114.278 114.278 118.216 -3.938 RESID 3 (S): C 173.040 173.040 174.169 -1.129 RESID 3 (S): H 8.152 8.152 8.250 -0.098 RESID 6 (G): N 112.362 112.362 118.525 -6.163 RESID 6 (G): C 170.686 170.686 174.211 -3.525 RESID 6 (G): CA 43.313 43.313 46.319 -3.006 RESID 6 (G): H 8.750 8.750 8.996 -0.246 RESID 7 (E): N 117.722 117.722 124.099 -6.377 RESID 7 (E): HA 5.429 5.429 4.558 0.871 RESID 7 (E): C 172.744 172.744 175.093 -2.349 RESID 7 (E): CA 52.248 52.248 55.658 -3.410 RESID 7 (E): CB 31.170 31.170 30.072 1.098 RESID 7 (E): H 8.078 8.078 8.174 -0.096 RESID 8 (K): N 122.832 122.832 127.836 -5.004 RESID 8 (K): HA 4.539 4.539 4.633 -0.094 RESID 8 (K): C 171.963 171.963 175.399 -3.436 RESID 8 (K): CA 52.565 52.565 54.500 -1.935 RESID 8 (K): CB 33.185 33.185 33.678 -0.492 RESID 8 (K): H 8.434 8.434 8.813 -0.379 RESID 9 (M): N 128.562 128.562 125.267 3.295 RESID 9 (M): HA 4.536 4.536 4.360 0.176 RESID 9 (M): C 172.911 172.911 176.038 -3.127 RESID 9 (M): CA 53.012 53.012 54.849 -1.837 RESID 9 (M): CB 28.376 28.376 31.799 -3.423 RESID 9 (M): H 8.984 8.984 8.923 0.061 RESID 10 (L): N 129.881 129.881 123.621 6.260 RESID 10 (L): HA 4.664 4.664 4.497 0.167 RESID 10 (L): C 174.887 174.887 175.766 -0.879 RESID 10 (L): CA 53.213 53.213 55.117 -1.904 RESID 10 (L): CB 40.399 40.399 44.149 -3.750 RESID 10 (L): H 9.751 9.751 8.911 0.840 RESID 11 (D): N 115.516 115.516 116.527 -1.011 RESID 11 (D): HA 4.723 4.723 4.736 -0.013 RESID 11 (D): C 170.836 170.836 173.949 -3.113 RESID 11 (D): CA 53.583 53.583 54.305 -0.722 RESID 11 (D): CB 40.219 40.219 43.470 -3.251 RESID 11 (D): H 8.110 8.110 7.671 0.439 RESID 12 (D): N 124.144 124.144 124.040 0.104 RESID 12 (D): HA 4.851 4.851 4.816 0.035 RESID 12 (D): C 175.055 175.055 176.497 -1.442 RESID 12 (D): CA 50.310 50.310 52.689 -2.379 RESID 12 (D): CB 38.195 38.195 41.239 -3.043 RESID 12 (D): H 8.053 8.053 8.676 -0.623 RESID 13 (F): N 117.584 117.584 116.683 0.901 RESID 13 (F): HA 4.272 4.272 4.232 0.040 RESID 13 (F): C 171.960 171.960 175.665 -3.705 RESID 13 (F): CA 58.913 58.913 59.252 -0.339 RESID 13 (F): CB 32.175 32.175 36.721 -4.546 RESID 13 (F): H 9.327 9.327 8.112 1.215 RESID 14 (E): N 113.122 113.122 116.915 -3.793 RESID 14 (E): HA 5.049 5.049 4.532 0.517 RESID 14 (E): C 175.300 175.300 177.136 -1.836 RESID 14 (E): CA 51.981 51.981 57.321 -5.340 RESID 14 (E): CB 24.994 24.994 30.011 -5.016 RESID 14 (E): H 8.165 8.165 8.530 -0.365 RESID 15 (G): N 110.108 110.108 107.852 2.256 RESID 15 (G): C 171.609 171.609 173.166 -1.557 RESID 15 (G): CA 41.854 41.854 45.016 -3.162 RESID 15 (G): H 8.117 8.117 7.702 0.415 RESID 16 (V): N 121.792 121.792 121.577 0.215 RESID 16 (V): HA 4.271 4.271 4.103 0.168 RESID 16 (V): C 173.203 173.203 176.192 -2.989 RESID 16 (V): CA 59.283 59.283 62.779 -3.496 RESID 16 (V): CB 30.201 30.201 32.620 -2.419 RESID 16 (V): H 8.190 8.190 8.130 0.060 RESID 17 (L): N 124.682 124.682 127.153 -2.471 RESID 17 (L): HA 4.898 4.898 4.660 0.238 RESID 17 (L): C 174.685 174.685 176.908 -2.223 RESID 17 (L): CA 52.798 52.798 55.683 -2.885 RESID 17 (L): CB 39.136 39.136 42.772 -3.636 RESID 17 (L): H 8.500 8.500 8.407 0.093 RESID 18 (N): N 127.589 127.589 121.658 5.931 RESID 18 (N): HA 5.147 5.147 4.854 0.293 RESID 18 (N): C 171.583 171.583 173.873 -2.290 RESID 18 (N): CA 50.977 50.977 52.463 -1.486 RESID 18 (N): CB 37.143 37.143 39.090 -1.947 RESID 18 (N): H 9.956 9.956 8.747 1.209 RESID 19 (W): N 119.913 119.913 120.074 -0.161 RESID 19 (W): HA 5.058 5.058 5.366 -0.308 RESID 19 (W): C 174.918 174.918 176.727 -1.809 RESID 19 (W): CA 55.376 55.376 56.094 -0.718 RESID 19 (W): CB 27.400 27.400 32.438 -5.038 RESID 19 (W): H 7.057 7.057 7.654 -0.597 RESID 20 (G): N 112.934 112.934 110.882 2.052 RESID 20 (G): C 171.436 171.436 174.024 -2.588 RESID 20 (G): CA 40.940 40.940 44.787 -3.847 RESID 20 (G): H 9.622 9.622 9.242 0.380 RESID 21 (S): N 114.752 114.752 120.935 -6.183 RESID 21 (S): HA 5.686 5.686 4.896 0.790 RESID 21 (S): C 170.314 170.314 173.973 -3.659 RESID 21 (S): CA 55.911 55.911 57.518 -1.607 RESID 21 (S): CB 64.070 64.070 64.108 -0.038 RESID 21 (S): H 8.899 8.899 8.742 0.157 RESID 22 (Y): N 118.001 118.001 123.280 -5.279 RESID 22 (Y): HA 5.300 5.300 4.985 0.315 RESID 22 (Y): C 170.760 170.760 173.199 -2.439 RESID 22 (Y): CA 53.650 53.650 56.898 -3.248 RESID 22 (Y): CB 37.824 37.824 40.007 -2.183 RESID 22 (Y): H 8.807 8.807 8.124 0.683 RESID 23 (S): N 109.826 109.826 115.832 -6.006 RESID 23 (S): HA 4.912 4.912 5.211 -0.299 RESID 23 (S): C 169.918 169.918 172.749 -2.831 RESID 23 (S): CA 55.664 55.664 57.118 -1.454 RESID 23 (S): CB 62.361 62.361 66.158 -3.797 RESID 23 (S): H 8.435 8.435 8.631 -0.196 RESID 24 (G): N 103.788 103.788 106.338 -2.550 RESID 24 (G): C 170.240 170.240 172.651 -2.411 RESID 24 (G): CA 42.767 42.767 45.338 -2.571 RESID 24 (G): H 7.339 7.339 7.507 -0.168 RESID 25 (E): N 116.420 116.420 118.662 -2.242 RESID 25 (E): HA 4.109 4.109 3.830 0.279 RESID 25 (E): C 173.683 173.683 176.473 -2.790 RESID 25 (E): CA 53.687 53.687 57.288 -3.601 RESID 25 (E): CB 25.146 25.146 28.608 -3.462 RESID 25 (E): H 8.962 8.962 8.847 0.115 RESID 26 (G): N 106.660 106.660 102.679 3.981 RESID 26 (G): C 171.638 171.638 173.723 -2.085 RESID 26 (G): CA 43.173 43.173 44.909 -1.736 RESID 26 (G): H 8.483 8.483 8.147 0.336 RESID 27 (A): N 123.407 123.407 123.571 -0.164 RESID 27 (A): HA 4.647 4.647 4.542 0.105 RESID 27 (A): C 174.232 174.232 175.906 -1.674 RESID 27 (A): CA 49.563 49.563 51.454 -1.891 RESID 27 (A): CB 17.538 17.538 21.148 -3.610 RESID 27 (A): H 7.182 7.182 7.470 -0.288 RESID 28 (K): N 117.590 117.590 120.212 -2.622 RESID 28 (K): HA 4.892 4.892 4.864 0.028 RESID 28 (K): C 171.365 171.365 174.545 -3.180 RESID 28 (K): CA 52.419 52.419 55.307 -2.888 RESID 28 (K): CB 34.544 34.544 37.141 -2.597 RESID 28 (K): H 8.650 8.650 8.745 -0.095 RESID 29 (V): N 118.148 118.148 123.766 -5.618 RESID 29 (V): HA 5.241 5.241 5.059 0.182 RESID 29 (V): C 169.809 169.809 174.360 -4.551 RESID 29 (V): CA 57.083 57.083 59.340 -2.257 RESID 29 (V): CB 31.475 31.475 35.069 -3.594 RESID 29 (V): H 8.327 8.327 8.452 -0.125 RESID 30 (S): N 120.964 120.964 118.886 2.078 RESID 30 (S): HA 4.993 4.993 4.826 0.167 RESID 30 (S): C 170.354 170.354 172.649 -2.295 RESID 30 (S): CA 54.438 54.438 57.232 -2.794 RESID 30 (S): CB 63.262 63.262 64.496 -1.234 RESID 30 (S): H 8.797 8.797 8.807 -0.010 RESID 31 (T): N 112.970 112.970 117.694 -4.724 RESID 31 (T): HA 5.618 5.618 4.886 0.732 RESID 31 (T): C 171.857 171.857 173.998 -2.141 RESID 31 (T): CA 56.212 56.212 60.443 -4.231 RESID 31 (T): CB 69.719 69.719 70.410 -0.691 RESID 31 (T): H 8.384 8.384 8.395 -0.011 RESID 32 (K): N 119.710 119.710 126.259 -6.549 RESID 32 (K): HA 4.726 4.726 4.738 -0.012 RESID 32 (K): C 171.734 171.734 174.976 -3.242 RESID 32 (K): CA 52.973 52.973 53.346 -0.373 RESID 32 (K): CB 34.094 34.094 35.880 -1.786 RESID 32 (K): H 8.530 8.530 8.883 -0.353 RESID 33 (I): N 124.276 124.276 121.744 2.532 RESID 33 (I): HA 4.974 4.974 4.700 0.274 RESID 33 (I): C 173.578 173.578 175.890 -2.312 RESID 33 (I): CA 57.439 57.439 60.392 -2.954 RESID 33 (I): CB 33.463 33.463 39.407 -5.944 RESID 33 (I): H 8.669 8.669 8.318 0.351 RESID 34 (V): N 121.698 121.698 121.953 -0.255 RESID 34 (V): HA 4.867 4.867 4.701 0.166 RESID 34 (V): C 172.702 172.702 174.693 -1.991 RESID 34 (V): CA 56.659 56.659 59.552 -2.893 RESID 34 (V): CB 33.909 33.909 34.276 -0.367 RESID 34 (V): H 8.463 8.463 8.666 -0.203 RESID 35 (S): N 115.704 115.704 116.108 -0.404 RESID 35 (S): HA 4.590 4.590 4.621 -0.031 RESID 35 (S): CA 58.345 58.345 59.011 -0.666 RESID 35 (S): CB 60.619 60.619 63.795 -3.176 RESID 35 (S): H 8.271 8.271 8.415 -0.144 RESID 36 (G): N 113.970 113.970 109.297 4.673 RESID 36 (G): C 170.257 170.257 172.721 -2.464 RESID 36 (G): CA 40.698 40.698 44.164 -3.466 RESID 36 (G): H 9.267 9.267 7.976 1.291 RESID 37 (K): N 129.227 129.227 117.032 12.195 RESID 37 (K): HA 3.355 3.355 3.651 -0.296 RESID 37 (K): C 174.912 174.912 176.672 -1.760 RESID 37 (K): CA 55.555 55.555 57.659 -2.104 RESID 37 (K): CB 29.409 29.409 32.406 -2.997 RESID 37 (K): H 8.484 8.484 7.238 1.246 RESID 38 (T): N 109.924 109.924 112.428 -2.504 RESID 38 (T): HA 4.398 4.398 4.352 0.046 RESID 38 (T): C 171.818 171.818 174.369 -2.551 RESID 38 (T): CA 57.223 57.223 60.870 -3.647 RESID 38 (T): CB 67.805 67.805 69.786 -1.981 RESID 38 (T): H 7.549 7.549 7.474 0.075 RESID 40 (N): N 129.674 129.674 122.732 6.942 RESID 40 (N): HA 5.523 5.523 4.940 0.583 RESID 40 (N): C 173.717 173.717 174.790 -1.073 RESID 40 (N): CA 50.322 50.322 52.044 -1.722 RESID 40 (N): CB 38.188 38.188 41.386 -3.198 RESID 40 (N): H 10.958 10.958 8.709 2.249 RESID 41 (G): N 111.261 111.261 106.609 4.652 RESID 41 (G): C 166.652 166.652 172.278 -5.626 RESID 41 (G): CA 41.711 41.711 43.854 -2.143 RESID 41 (G): H 9.674 9.674 8.828 0.846 RESID 42 (M): N 119.165 119.165 120.131 -0.966 RESID 42 (M): HA 4.849 4.849 5.075 -0.226 RESID 42 (M): C 171.154 171.154 173.408 -2.254 RESID 42 (M): CA 51.503 51.503 52.771 -1.268 RESID 42 (M): CB 33.293 33.293 35.801 -2.508 RESID 42 (M): H 7.550 7.550 8.552 -1.002 RESID 43 (E): N 128.221 128.221 127.008 1.213 RESID 43 (E): HA 4.866 4.866 4.739 0.127 RESID 43 (E): C 172.612 172.612 174.160 -1.548 RESID 43 (E): CA 51.679 51.679 54.621 -2.942 RESID 43 (E): CB 30.396 30.396 31.382 -0.986 RESID 43 (E): H 9.355 9.355 9.046 0.309 RESID 44 (V): N 131.011 131.011 125.031 5.980 RESID 44 (V): HA 4.362 4.362 4.981 -0.619 RESID 44 (V): C 171.752 171.752 173.249 -1.497 RESID 44 (V): CA 58.335 58.335 59.399 -1.064 RESID 44 (V): CB 28.950 28.950 35.342 -6.392 RESID 44 (V): H 9.002 9.002 8.562 0.440 RESID 45 (S): N 120.764 120.764 122.334 -1.570 RESID 45 (S): HA 4.975 4.975 4.929 0.046 RESID 45 (S): C 170.500 170.500 172.121 -1.621 RESID 45 (S): CA 53.547 53.547 56.034 -2.487 RESID 45 (S): CB 61.650 61.650 64.979 -3.329 RESID 45 (S): H 8.511 8.511 8.554 -0.043 RESID 46 (Y): N 123.478 123.478 119.644 3.834 RESID 46 (Y): HA 5.275 5.275 5.321 -0.046 RESID 46 (Y): C 171.644 171.644 173.962 -2.318 RESID 46 (Y): CA 52.235 52.235 55.206 -2.971 RESID 46 (Y): CB 37.465 37.465 40.385 -2.920 RESID 46 (Y): H 8.511 8.511 8.212 0.299 RESID 47 (T): N 118.641 118.641 117.934 0.707 RESID 47 (T): HA 4.793 4.793 4.682 0.111 RESID 47 (T): C 171.614 171.614 174.032 -2.418 RESID 47 (T): CA 58.267 58.267 61.655 -3.388 RESID 47 (T): CB 68.820 68.820 70.196 -1.376 RESID 47 (T): H 8.935 8.935 8.657 0.278 RESID 48 (G): N 112.467 112.467 112.238 0.229 RESID 48 (G): C 170.521 170.521 172.228 -1.707 RESID 48 (G): CA 42.076 42.076 43.741 -1.665 RESID 48 (G): H 7.723 7.723 8.335 -0.612 RESID 49 (T): N 106.823 106.823 112.935 -6.112 RESID 49 (T): HA 4.913 4.913 4.642 0.271 RESID 49 (T): C 172.529 172.529 175.908 -3.379 RESID 49 (T): CA 57.385 57.385 59.428 -2.043 RESID 49 (T): CB 69.609 69.609 70.593 -0.984 RESID 49 (T): H 8.019 8.019 7.759 0.260 RESID 51 (D): N 118.095 118.095 119.575 -1.480 RESID 51 (D): HA 5.004 5.004 4.659 0.345 RESID 51 (D): C 172.913 172.913 176.364 -3.451 RESID 51 (D): CA 52.245 52.245 53.266 -1.021 RESID 51 (D): CB 38.770 38.770 40.671 -1.901 RESID 51 (D): H 8.613 8.613 8.349 0.264 RESID 52 (G): N 107.075 107.075 108.572 -1.497 RESID 52 (G): C 169.748 169.748 172.828 -3.080 RESID 52 (G): CA 42.906 42.906 45.114 -2.208 RESID 52 (G): H 7.651 7.651 7.368 0.283 RESID 53 (Y): N 112.556 112.556 116.538 -3.982 RESID 53 (Y): HA 3.621 3.621 4.337 -0.716 RESID 53 (Y): C 169.219 169.219 173.885 -4.666 RESID 53 (Y): CA 52.106 52.106 55.781 -3.675 RESID 53 (Y): CB 39.030 39.030 40.892 -1.862 RESID 53 (Y): H 6.918 6.918 8.037 -1.119 RESID 54 (W): N 112.748 112.748 117.942 -5.194 RESID 54 (W): HA 5.379 5.379 5.398 -0.019 RESID 54 (W): C 171.085 171.085 174.805 -3.720 RESID 54 (W): CA 52.260 52.260 55.723 -3.463 RESID 54 (W): CB 29.975 29.975 32.616 -2.641 RESID 54 (W): H 6.406 6.406 7.948 -1.542 RESID 55 (G): N 108.552 108.552 107.184 1.368 RESID 55 (G): C 168.023 168.023 173.998 -5.975 RESID 55 (G): CA 43.448 43.448 45.434 -1.986 RESID 55 (G): H 8.689 8.689 8.046 0.643 RESID 56 (T): N 113.376 113.376 117.072 -3.696 RESID 56 (T): HA 5.868 5.868 4.691 1.177 RESID 56 (T): C 170.376 170.376 174.802 -4.426 RESID 56 (T): CA 57.238 57.238 63.465 -6.228 RESID 56 (T): CB 69.053 69.053 69.078 -0.025 RESID 56 (T): H 9.518 9.518 7.985 1.533 RESID 57 (V): N 123.361 123.361 125.559 -2.198 RESID 57 (V): HA 5.453 5.453 4.347 1.106 RESID 57 (V): C 169.082 169.082 174.921 -5.839 RESID 57 (V): CA 56.049 56.049 62.184 -6.135 RESID 57 (V): CB 33.347 33.347 32.269 1.078 RESID 57 (V): H 8.956 8.956 9.136 -0.180 RESID 58 (Y): N 131.224 131.224 127.768 3.456 RESID 58 (Y): HA 4.576 4.576 4.432 0.144 RESID 58 (Y): C 172.050 172.050 173.577 -1.527 RESID 58 (Y): CA 51.582 51.582 55.764 -4.182 RESID 58 (Y): CB 34.961 34.961 41.467 -6.506 RESID 58 (Y): H 8.641 8.641 8.840 -0.199 RESID 59 (S): N 123.126 123.126 121.494 1.632 RESID 59 (S): HA 4.304 4.304 4.436 -0.132 RESID 59 (S): C 170.891 170.891 173.668 -2.777 RESID 59 (S): CA 55.452 55.452 56.704 -1.252 RESID 59 (S): CB 60.048 60.048 63.308 -3.260 RESID 59 (S): H 8.217 8.217 7.960 0.257 RESID 60 (L): N 126.809 126.809 130.176 -3.367 RESID 60 (L): HA 4.253 4.253 4.714 -0.461 RESID 60 (L): C 173.994 173.994 175.921 -1.927 RESID 60 (L): CA 50.050 50.050 52.738 -2.688 RESID 60 (L): CB 39.357 39.357 42.526 -3.169 RESID 60 (L): H 7.838 7.838 7.872 -0.034 RESID 61 (P): HA 4.573 4.573 4.219 0.354 RESID 61 (P): C 173.514 173.514 176.515 -3.001 RESID 61 (P): CA 61.252 61.252 64.381 -3.129 RESID 61 (P): CB 29.315 29.315 32.020 -2.705 RESID 62 (D): N 115.943 115.943 114.789 1.154 RESID 62 (D): HA 4.839 4.839 4.605 0.234 RESID 62 (D): C 172.949 172.949 175.258 -2.309 RESID 62 (D): CA 50.706 50.706 53.861 -3.155 RESID 62 (D): CB 40.031 40.031 42.876 -2.845 RESID 62 (D): H 7.018 7.018 7.737 -0.719 RESID 63 (G): N 112.680 112.680 108.346 4.334 RESID 63 (G): C 170.273 170.273 174.146 -3.873 RESID 63 (G): CA 43.001 43.001 44.429 -1.428 RESID 63 (G): H 8.417 8.417 8.237 0.180 RESID 64 (D): N 115.221 115.221 119.108 -3.887 RESID 64 (D): HA 5.293 5.293 4.484 0.809 RESID 64 (D): C 174.354 174.354 176.136 -1.782 RESID 64 (D): CA 50.267 50.267 52.685 -2.418 RESID 64 (D): CB 37.340 37.340 38.419 -1.079 RESID 64 (D): H 7.766 7.766 8.296 -0.530 RESID 65 (W): N 130.747 130.747 123.282 7.465 RESID 65 (W): HA 5.431 5.431 4.798 0.633 RESID 65 (W): C 173.930 173.930 178.426 -4.496 RESID 65 (W): CA 52.044 52.044 58.107 -6.063 RESID 65 (W): CB 26.607 26.607 29.438 -2.831 RESID 65 (W): H 9.687 9.687 7.596 2.091 RESID 66 (S): N 114.151 114.151 113.797 0.354 RESID 66 (S): HA 4.041 4.041 3.989 0.052 RESID 66 (S): CA 59.812 59.812 61.356 -1.544 RESID 66 (S): CB 60.892 60.892 61.097 -0.205 RESID 66 (S): H 8.568 8.568 8.997 -0.429 RESID 70 (K): N 117.090 117.090 116.474 0.616 RESID 70 (K): HA 4.398 4.398 4.892 -0.494 RESID 70 (K): C 170.030 170.030 174.575 -4.545 RESID 70 (K): CA 50.859 50.859 54.685 -3.826 RESID 70 (K): CB 34.956 34.956 36.616 -1.660 RESID 70 (K): H 8.308 8.308 7.485 0.823 RESID 71 (I): N 118.764 118.764 121.139 -2.375 RESID 71 (I): HA 5.214 5.214 4.513 0.701 RESID 71 (I): C 169.396 169.396 174.347 -4.951 RESID 71 (I): CA 55.333 55.333 59.923 -4.590 RESID 71 (I): CB 39.646 39.646 40.571 -0.924 RESID 71 (I): H 7.816 7.816 8.218 -0.402 RESID 72 (S): N 120.952 120.952 117.482 3.470 RESID 72 (S): HA 5.852 5.852 5.014 0.838 RESID 72 (S): C 170.208 170.208 172.731 -2.523 RESID 72 (S): CA 52.457 52.457 55.994 -3.537 RESID 72 (S): CB 64.125 64.125 64.854 -0.729 RESID 72 (S): H 9.237 9.237 8.518 0.719 RESID 73 (F): N 117.161 117.161 119.939 -2.778 RESID 73 (F): HA 5.371 5.371 5.464 -0.093 RESID 73 (F): C 170.381 170.381 173.197 -2.816 RESID 73 (F): CA 53.797 53.797 55.456 -1.659 RESID 73 (F): CB 38.572 38.572 41.204 -2.632 RESID 73 (F): H 8.093 8.093 7.923 0.170 RESID 74 (D): N 120.210 120.210 121.558 -1.348 RESID 74 (D): HA 6.154 6.154 5.656 0.498 RESID 74 (D): C 173.653 173.653 174.591 -0.938 RESID 74 (D): CA 50.896 50.896 53.729 -2.833 RESID 74 (D): CB 41.487 41.487 43.875 -2.388 RESID 74 (D): H 8.993 8.993 8.761 0.232 RESID 75 (I): N 121.051 121.051 126.069 -5.018 RESID 75 (I): HA 6.253 6.253 5.114 1.139 RESID 75 (I): C 171.229 171.229 173.249 -2.020 RESID 75 (I): CA 57.521 57.521 59.641 -2.120 RESID 75 (I): CB 41.521 41.521 41.311 0.210 RESID 75 (I): H 9.681 9.681 8.202 1.479 RESID 76 (K): N 124.693 124.693 125.437 -0.744 RESID 76 (K): HA 4.831 4.831 4.766 0.065 RESID 76 (K): C 172.283 172.283 174.220 -1.937 RESID 76 (K): CA 53.402 53.402 54.501 -1.099 RESID 76 (K): CB 32.722 32.722 34.072 -1.350 RESID 76 (K): H 8.454 8.454 7.894 0.560 RESID 77 (S): N 118.916 118.916 116.294 2.622 RESID 77 (S): HA 4.816 4.816 4.781 0.035 RESID 77 (S): C 172.741 172.741 175.269 -2.528 RESID 77 (S): CA 55.341 55.341 58.805 -3.464 RESID 77 (S): CB 61.792 61.792 63.949 -2.157 RESID 77 (S): H 9.236 9.236 8.605 0.631 RESID 78 (V): N 120.723 120.723 119.083 1.640 RESID 78 (V): HA 4.334 4.334 4.392 -0.058 RESID 78 (V): C 172.941 172.941 174.489 -1.548 RESID 78 (V): CA 59.795 59.795 60.938 -1.143 RESID 78 (V): CB 30.268 30.268 33.317 -3.049 RESID 78 (V): H 8.132 8.132 8.543 -0.411 RESID 79 (D): N 119.240 119.240 121.261 -2.021 RESID 79 (D): HA 4.741 4.741 4.769 -0.028 RESID 79 (D): C 174.199 174.199 177.509 -3.310 RESID 79 (D): CA 51.112 51.112 52.974 -1.862 RESID 79 (D): CB 39.073 39.073 44.665 -5.592 RESID 79 (D): H 8.190 8.190 7.349 0.841 RESID 80 (G): N 108.323 108.323 111.672 -3.349 RESID 80 (G): C 171.858 171.858 175.038 -3.180 RESID 80 (G): CA 43.103 43.103 45.556 -2.453 RESID 80 (G): H 8.275 8.275 8.711 -0.436 RESID 81 (S): N 116.291 116.291 117.290 -0.999 RESID 81 (S): HA 4.588 4.588 4.307 0.281 RESID 81 (S): C 171.588 171.588 174.131 -2.543 RESID 81 (S): CA 55.552 55.552 59.169 -3.617 RESID 81 (S): CB 61.910 61.910 64.029 -2.119 RESID 81 (S): H 8.201 8.201 8.089 0.112 RESID 82 (A): N 128.019 128.019 123.529 4.490 RESID 82 (A): HA 4.962 4.962 4.487 0.475 RESID 82 (A): C 173.332 173.332 176.752 -3.420 RESID 82 (A): CA 49.079 49.079 51.421 -2.342 RESID 82 (A): CB 16.570 16.570 19.569 -2.998 RESID 82 (A): H 8.613 8.613 8.195 0.418 RESID 83 (N): N 119.651 119.651 116.921 2.730 RESID 83 (N): HA 5.062 5.062 4.565 0.497 RESID 83 (N): C 170.848 170.848 175.257 -4.409 RESID 83 (N): CA 50.760 50.760 52.953 -2.193 RESID 83 (N): CB 38.789 38.789 38.263 0.526 RESID 83 (N): H 8.153 8.153 8.072 0.081 RESID 84 (E): N 127.150 127.150 120.386 6.764 RESID 84 (E): HA 4.712 4.712 4.588 0.124 RESID 84 (E): C 171.647 171.647 175.195 -3.548 RESID 84 (E): CA 54.772 54.772 55.561 -0.789 RESID 84 (E): CB 28.701 28.701 31.506 -2.805 RESID 84 (E): H 8.122 8.122 8.244 -0.122 RESID 85 (I): N 117.590 117.590 114.157 3.433 RESID 85 (I): HA 4.633 4.633 4.825 -0.192 RESID 85 (I): C 171.902 171.902 173.530 -1.628 RESID 85 (I): CA 58.031 58.031 59.313 -1.282 RESID 85 (I): CB 40.252 40.252 42.689 -2.437 RESID 85 (I): H 8.910 8.910 8.833 0.077 RESID 86 (R): N 116.697 116.697 119.511 -2.814 RESID 86 (R): HA 5.396 5.396 5.124 0.272 RESID 86 (R): C 171.787 171.787 175.059 -3.272 RESID 86 (R): CA 53.115 53.115 54.022 -0.907 RESID 86 (R): CB 32.062 32.062 34.658 -2.596 RESID 86 (R): H 9.149 9.149 8.770 0.379 RESID 87 (F): N 123.607 123.607 121.614 1.993 RESID 87 (F): HA 5.488 5.488 5.378 0.110 RESID 87 (F): CA 53.817 53.817 55.581 -1.764 RESID 87 (F): CB 40.112 40.112 40.765 -0.653 RESID 87 (F): H 9.235 9.235 8.967 0.268 RESID 88 (M): N 129.893 129.893 122.058 7.835 RESID 88 (M): HA 5.836 5.836 5.922 -0.086 RESID 88 (M): C 170.768 170.768 174.305 -3.537 RESID 88 (M): CA 51.118 51.118 54.609 -3.491 RESID 88 (M): CB 37.224 37.224 37.564 -0.340 RESID 88 (M): H 8.868 8.868 9.119 -0.251 RESID 89 (I): N 124.630 124.630 124.067 0.563 RESID 89 (I): HA 4.538 4.538 5.058 -0.520 RESID 89 (I): C 171.047 171.047 173.949 -2.902 RESID 89 (I): CA 57.971 57.971 59.790 -1.819 RESID 89 (I): CB 38.920 38.920 41.911 -2.991 RESID 89 (I): H 9.258 9.258 9.165 0.093 RESID 90 (A): N 128.743 128.743 128.164 0.579 RESID 90 (A): HA 5.666 5.666 5.639 0.027 RESID 90 (A): C 176.041 176.041 175.735 0.306 RESID 90 (A): CA 46.821 46.821 50.032 -3.211 RESID 90 (A): CB 18.331 18.331 23.190 -4.859 RESID 90 (A): H 8.749 8.749 9.205 -0.456 RESID 91 (E): N 121.616 121.616 120.418 1.198 RESID 91 (E): HA 4.718 4.718 4.924 -0.206 RESID 91 (E): C 174.217 174.217 176.355 -2.138 RESID 91 (E): CA 53.143 53.143 54.322 -1.179 RESID 91 (E): CB 29.847 29.847 33.610 -3.763 RESID 91 (E): H 8.749 8.749 9.129 -0.380 RESID 92 (K): N 117.975 117.975 122.036 -4.061 RESID 92 (K): HA 4.369 4.369 4.213 0.157 RESID 92 (K): C 174.743 174.743 176.172 -1.429 RESID 92 (K): CA 54.360 54.360 56.740 -2.380 RESID 92 (K): CB 30.656 30.656 33.147 -2.491 RESID 92 (K): H 8.014 8.014 8.465 -0.451 RESID 93 (S): N 115.092 115.092 118.249 -3.157 RESID 93 (S): HA 4.215 4.215 4.302 -0.087 RESID 93 (S): C 174.964 174.964 176.713 -1.749 RESID 93 (S): CA 53.874 53.874 58.357 -4.483 RESID 93 (S): CB 61.736 61.736 63.876 -2.140 RESID 93 (S): H 8.083 8.083 8.587 -0.504 RESID 94 (I): N 121.880 121.880 123.210 -1.330 RESID 94 (I): HA 4.386 4.386 4.014 0.372 RESID 94 (I): C 174.020 174.020 176.658 -2.638 RESID 94 (I): CA 60.345 60.345 63.165 -2.820 RESID 94 (I): CB 36.001 36.001 37.831 -1.830 RESID 94 (I): H 9.150 9.150 8.819 0.331 RESID 95 (N): N 117.349 117.349 117.868 -0.519 RESID 95 (N): HA 5.055 5.055 4.747 0.308 RESID 95 (N): C 173.659 173.659 176.260 -2.601 RESID 95 (N): CA 49.387 49.387 52.919 -3.531 RESID 95 (N): CB 36.666 36.666 39.327 -2.661 RESID 95 (N): H 8.163 8.163 8.032 0.131 RESID 96 (G): N 106.957 106.957 109.379 -2.422 RESID 96 (G): C 170.704 170.704 173.612 -2.908 RESID 96 (G): CA 43.319 43.319 45.721 -2.401 RESID 96 (G): H 7.530 7.530 7.882 -0.352 RESID 97 (V): N 119.393 119.393 121.545 -2.152 RESID 97 (V): HA 4.354 4.354 4.258 0.096 RESID 97 (V): C 173.622 173.622 175.702 -2.080 RESID 97 (V): CA 59.142 59.142 61.369 -2.227 RESID 97 (V): CB 30.771 30.771 33.585 -2.814 RESID 97 (V): H 7.650 7.650 7.267 0.383 RESID 98 (G): N 115.075 115.075 113.981 1.094 RESID 98 (G): C 170.065 170.065 172.364 -2.299 RESID 98 (G): CA 42.739 42.739 44.805 -2.066 RESID 98 (G): H 8.712 8.712 8.591 0.121 RESID 99 (D): N 119.064 119.064 118.172 0.892 RESID 99 (D): HA 4.675 4.675 4.676 -0.001 RESID 99 (D): C 172.502 172.502 175.029 -2.527 RESID 99 (D): CA 50.581 50.581 53.059 -2.478 RESID 99 (D): CB 39.195 39.195 44.058 -4.863 RESID 99 (D): H 8.746 8.746 7.988 0.758 RESID 100 (G): N 109.333 109.333 108.259 1.074 RESID 100 (G): C 167.638 167.638 173.312 -5.674 RESID 100 (G): CA 40.109 40.109 44.969 -4.860 RESID 100 (G): H 8.285 8.285 8.816 -0.531 RESID 101 (E): N 120.835 120.835 125.146 -4.311 RESID 101 (E): HA 4.727 4.727 4.888 -0.161 RESID 101 (E): C 173.652 173.652 175.328 -1.676 RESID 101 (E): CA 55.449 55.449 55.348 0.101 RESID 101 (E): CB 31.014 31.014 32.215 -1.202 RESID 101 (E): H 8.339 8.339 8.429 -0.090 RESID 102 (H): N 126.597 126.597 118.523 8.074 RESID 102 (H): HA 5.406 5.406 5.620 -0.214 RESID 102 (H): C 174.479 174.479 173.322 1.157 RESID 102 (H): CA 52.912 52.912 53.866 -0.954 RESID 102 (H): CB 33.756 33.756 33.457 0.299 RESID 102 (H): H 10.029 10.029 7.844 2.185 RESID 103 (W): N 125.616 125.616 119.236 6.380 RESID 103 (W): HA 5.031 5.031 5.282 -0.251 RESID 103 (W): C 173.236 173.236 174.945 -1.709 RESID 103 (W): CA 54.833 54.833 56.584 -1.751 RESID 103 (W): CB 29.190 29.190 32.952 -3.762 RESID 103 (W): H 9.242 9.242 9.303 -0.061 RESID 104 (V): N 114.086 114.086 118.366 -4.280 RESID 104 (V): HA 6.133 6.133 5.768 0.365 RESID 104 (V): C 173.194 173.194 173.927 -0.733 RESID 104 (V): CA 57.329 57.329 59.372 -2.043 RESID 104 (V): CB 35.443 35.443 35.614 -0.171 RESID 104 (V): H 10.273 10.273 9.365 0.908 RESID 105 (Y): N 123.278 123.278 126.079 -2.801 RESID 105 (Y): HA 4.660 4.660 4.927 -0.267 RESID 105 (Y): C 172.030 172.030 173.531 -1.501 RESID 105 (Y): CA 56.722 56.722 56.476 0.246 RESID 105 (Y): CB 40.973 40.973 41.908 -0.935 RESID 105 (Y): H 9.219 9.219 9.224 -0.005 RESID 106 (S): N 123.619 123.619 122.453 1.166 RESID 106 (S): HA 5.226 5.226 5.200 0.026 RESID 106 (S): C 170.291 170.291 172.979 -2.688 RESID 106 (S): CA 56.800 56.800 56.858 -0.058 RESID 106 (S): CB 61.265 61.265 64.341 -3.076 RESID 106 (S): H 7.768 7.768 8.368 -0.600 RESID 107 (I): N 120.192 120.192 120.902 -0.710 RESID 107 (I): HA 4.759 4.759 4.553 0.206 RESID 107 (I): C 171.471 171.471 173.270 -1.799 RESID 107 (I): CA 57.011 57.011 59.404 -2.393 RESID 107 (I): CB 39.759 39.759 41.313 -1.554 RESID 107 (I): H 8.942 8.942 8.648 0.294 RESID 108 (T): N 118.723 118.723 112.774 5.949 RESID 108 (T): HA 5.017 5.017 4.730 0.287 RESID 108 (T): C 170.359 170.359 173.035 -2.676 RESID 108 (T): CA 56.686 56.686 58.166 -1.480 RESID 108 (T): CB 67.488 67.488 69.712 -2.224 RESID 108 (T): H 8.718 8.718 8.079 0.639 RESID 109 (P): HA 4.410 4.410 4.582 -0.172 RESID 109 (P): C 171.443 171.443 176.087 -4.644 RESID 109 (P): CA 59.824 59.824 62.465 -2.641 RESID 109 (P): CB 29.978 29.978 32.912 -2.934 RESID 110 (D): N 122.785 122.785 121.298 1.487 RESID 110 (D): HA 5.148 5.148 4.784 0.364 RESID 110 (D): C 174.113 174.113 177.169 -3.056 RESID 110 (D): CA 50.056 50.056 53.493 -3.437 RESID 110 (D): CB 40.689 40.689 43.868 -3.179 RESID 110 (D): H 9.061 9.061 8.337 0.724 RESID 111 (S): N 112.595 112.595 113.306 -0.711 RESID 111 (S): HA 4.432 4.432 4.330 0.102 RESID 111 (S): CA 58.333 58.333 59.413 -1.081 RESID 111 (S): CB 61.046 61.046 63.820 -2.774 RESID 111 (S): H 8.435 8.435 8.548 -0.113 RESID 112 (S): N 116.615 116.615 114.942 1.673 RESID 112 (S): HA 4.862 4.862 4.490 0.372 RESID 112 (S): C 170.519 170.519 172.961 -2.442 RESID 112 (S): CA 54.017 54.017 57.157 -3.140 RESID 112 (S): CB 62.948 62.948 65.079 -2.131 RESID 112 (S): H 8.035 8.035 7.608 0.427 RESID 113 (W): N 120.576 120.576 121.755 -1.179 RESID 113 (W): HA 4.554 4.554 4.505 0.049 RESID 113 (W): C 174.599 174.599 176.526 -1.927 RESID 113 (W): CA 56.882 56.882 58.260 -1.378 RESID 113 (W): CB 27.360 27.360 29.550 -2.190 RESID 113 (W): H 8.318 8.318 8.481 -0.163 RESID 114 (K): N 123.372 123.372 124.705 -1.333 RESID 114 (K): HA 4.894 4.894 4.706 0.188 RESID 114 (K): C 172.772 172.772 175.027 -2.255 RESID 114 (K): CA 52.948 52.948 55.730 -2.783 RESID 114 (K): CB 34.250 34.250 35.613 -1.363 RESID 114 (K): H 8.782 8.782 9.174 -0.392 RESID 115 (T): N 120.929 120.929 121.326 -0.397 RESID 115 (T): HA 5.226 5.226 4.957 0.269 RESID 115 (T): C 171.778 171.778 174.477 -2.699 RESID 115 (T): CA 59.671 59.671 61.810 -2.139 RESID 115 (T): CB 66.938 66.938 69.005 -2.067 RESID 115 (T): H 8.689 8.689 8.444 0.245 RESID 116 (I): N 131.929 131.929 129.183 2.746 RESID 116 (I): HA 4.184 4.184 4.347 -0.163 RESID 116 (I): C 171.012 171.012 175.153 -4.141 RESID 116 (I): CA 56.357 56.357 60.221 -3.864 RESID 116 (I): CB 34.331 34.331 37.458 -3.127 RESID 116 (I): H 9.470 9.470 9.111 0.359 RESID 117 (E): N 124.514 124.514 127.317 -2.803 RESID 117 (E): HA 4.870 4.870 4.566 0.304 RESID 117 (E): C 173.332 173.332 175.840 -2.508 RESID 117 (E): CA 51.798 51.798 56.074 -4.276 RESID 117 (E): CB 29.693 29.693 29.726 -0.032 RESID 117 (E): H 8.089 8.089 8.294 -0.205 RESID 118 (I): N 125.005 125.005 124.783 0.222 RESID 118 (I): HA 4.423 4.423 4.508 -0.085 RESID 118 (I): C 171.765 171.765 173.459 -1.694 RESID 118 (I): CA 55.640 55.640 58.166 -2.526 RESID 118 (I): CB 37.429 37.429 40.653 -3.224 RESID 118 (I): H 9.322 9.322 8.784 0.538 RESID 119 (P): HA 4.837 4.837 4.963 -0.126 RESID 119 (P): C 176.780 176.780 178.647 -1.867 RESID 119 (P): CA 59.404 59.404 61.696 -2.292 RESID 119 (P): CB 29.065 29.065 32.253 -3.188 RESID 120 (F): N 124.627 124.627 117.838 6.789 RESID 120 (F): HA 4.994 4.994 4.316 0.678 RESID 120 (F): C 175.402 175.402 177.101 -1.699 RESID 120 (F): CA 59.272 59.272 60.897 -1.625 RESID 120 (F): CB 35.245 35.245 37.565 -2.320 RESID 120 (F): H 8.160 8.160 7.748 0.412 RESID 121 (S): N 110.551 110.551 112.983 -2.432 RESID 121 (S): HA 4.647 4.647 4.372 0.275 RESID 121 (S): C 173.187 173.187 175.293 -2.106 RESID 121 (S): CA 57.359 57.359 59.570 -2.211 RESID 121 (S): CB 60.639 60.639 62.434 -1.794 RESID 121 (S): H 8.367 8.367 7.673 0.694 RESID 122 (S): N 117.166 117.166 117.115 0.051 RESID 122 (S): HA 4.946 4.946 4.152 0.794 RESID 122 (S): C 172.296 172.296 173.407 -1.111 RESID 122 (S): CA 57.525 57.525 59.471 -1.946 RESID 122 (S): CB 61.716 61.716 63.270 -1.554 RESID 122 (S): H 8.537 8.537 7.453 1.084 RESID 123 (F): N 119.840 119.840 120.266 -0.426 RESID 123 (F): HA 4.647 4.647 4.993 -0.346 RESID 123 (F): C 173.527 173.527 175.566 -2.039 RESID 123 (F): CA 58.778 58.778 58.745 0.033 RESID 123 (F): CB 38.547 38.547 40.289 -1.742 RESID 123 (F): H 7.807 7.807 7.404 0.403 RESID 124 (R): N 120.098 120.098 120.978 -0.880 RESID 124 (R): HA 5.341 5.341 5.081 0.260 RESID 124 (R): C 172.631 172.631 174.923 -2.292 RESID 124 (R): CA 51.325 51.325 54.262 -2.937 RESID 124 (R): CB 30.721 30.721 35.191 -4.470 RESID 124 (R): H 9.297 9.297 9.011 0.286 RESID 125 (R): N 126.739 126.739 122.501 4.238 RESID 125 (R): HA 2.962 2.962 4.055 -1.093 RESID 125 (R): C 174.319 174.319 176.021 -1.702 RESID 125 (R): CA 55.036 55.036 55.771 -0.735 RESID 125 (R): CB 27.348 27.348 30.583 -3.235 RESID 125 (R): H 8.611 8.611 8.501 0.110 RESID 126 (R): N 126.556 126.556 125.108 1.448 RESID 126 (R): HA 3.964 3.964 4.254 -0.290 RESID 126 (R): C 174.021 174.021 175.196 -1.175 RESID 126 (R): CA 55.538 55.538 55.992 -0.454 RESID 126 (R): CB 29.739 29.739 30.239 -0.500 RESID 126 (R): H 7.917 7.917 7.672 0.245 RESID 127 (L): N 124.550 124.550 125.504 -0.954 RESID 127 (L): HA 4.654 4.654 4.452 0.202 RESID 127 (L): C 175.775 175.775 177.209 -1.434 RESID 127 (L): CA 53.208 53.208 55.801 -2.593 RESID 127 (L): CB 41.378 41.378 42.267 -0.889 RESID 127 (L): H 8.817 8.817 8.459 0.358 RESID 128 (D): N 116.209 116.209 118.158 -1.949 RESID 128 (D): HA 4.549 4.549 4.529 0.020 RESID 128 (D): C 172.491 172.491 175.969 -3.478 RESID 128 (D): CA 52.492 52.492 55.016 -2.524 RESID 128 (D): CB 36.582 36.582 41.338 -4.756 RESID 128 (D): H 9.072 9.072 8.303 0.769 RESID 129 (Y): N 119.329 119.329 119.289 0.040 RESID 129 (Y): HA 4.353 4.353 4.699 -0.346 RESID 129 (Y): C 169.992 169.992 173.650 -3.658 RESID 129 (Y): CA 56.345 56.345 57.433 -1.088 RESID 129 (Y): CB 38.447 38.447 40.273 -1.826 RESID 129 (Y): H 7.002 7.002 7.559 -0.557 RESID 130 (Q): N 121.469 121.469 122.656 -1.187 RESID 130 (Q): HA 3.909 3.909 4.509 -0.600 RESID 130 (Q): C 170.223 170.223 172.930 -2.707 RESID 130 (Q): CA 49.789 49.789 52.142 -2.353 RESID 130 (Q): CB 29.625 29.625 31.368 -1.743 RESID 130 (Q): H 6.288 6.288 7.771 -1.483 RESID 132 (P): HA 4.410 4.410 4.365 0.045 RESID 132 (P): C 175.720 175.720 176.430 -0.710 RESID 132 (P): CA 62.073 62.073 63.556 -1.483 RESID 132 (P): CB 29.115 29.115 32.541 -3.426 RESID 133 (G): N 104.558 104.558 109.071 -4.513 RESID 133 (G): C 171.229 171.229 173.101 -1.872 RESID 133 (G): CA 42.515 42.515 44.697 -2.182 RESID 133 (G): H 8.298 8.298 8.041 0.257 RESID 134 (Q): N 116.684 116.684 120.852 -4.168 RESID 134 (Q): HA 4.367 4.367 4.560 -0.193 RESID 134 (Q): C 172.815 172.815 174.317 -1.502 RESID 134 (Q): CA 53.804 53.804 53.925 -0.121 RESID 134 (Q): CB 24.866 24.866 31.174 -6.308 RESID 134 (Q): H 7.273 7.273 7.871 -0.598 RESID 135 (D): N 118.688 118.688 120.070 -1.382 RESID 135 (D): HA 4.362 4.362 4.691 -0.329 RESID 135 (D): C 174.301 174.301 175.551 -1.250 RESID 135 (D): CA 51.810 51.810 53.828 -2.018 RESID 135 (D): CB 36.904 36.904 42.343 -5.439 RESID 135 (D): H 8.844 8.844 8.499 0.345 RESID 136 (M): N 114.721 114.721 115.718 -0.997 RESID 136 (M): HA 4.035 4.035 4.768 -0.733 RESID 136 (M): C 174.252 174.252 175.227 -0.975 RESID 136 (M): CA 54.461 54.461 54.808 -0.347 RESID 136 (M): CB 29.439 29.439 32.930 -3.491 RESID 136 (M): H 7.585 7.585 8.049 -0.464 RESID 137 (S): N 118.130 118.130 114.896 3.234 RESID 137 (S): HA 4.392 4.392 4.432 -0.040 RESID 137 (S): C 174.811 174.811 176.578 -1.767 RESID 137 (S): CA 57.841 57.841 59.062 -1.221 RESID 137 (S): CB 62.369 62.369 63.920 -1.552 RESID 137 (S): H 9.140 9.140 9.082 0.058 RESID 138 (G): N 114.534 114.534 110.969 3.565 RESID 138 (G): C 170.903 170.903 174.489 -3.586 RESID 138 (G): CA 44.197 44.197 46.152 -1.955 RESID 138 (G): H 10.549 10.549 8.979 1.570 RESID 139 (T): N 112.564 112.564 111.211 1.353 RESID 139 (T): HA 4.538 4.538 4.520 0.018 RESID 139 (T): C 168.086 168.086 172.821 -4.735 RESID 139 (T): CA 57.132 57.132 59.956 -2.824 RESID 139 (T): CB 68.854 68.854 72.468 -3.614 RESID 139 (T): H 8.504 8.504 7.724 0.780 RESID 140 (L): N 129.971 129.971 123.461 6.510 RESID 140 (L): HA 3.771 3.771 4.152 -0.381 RESID 140 (L): C 172.175 172.175 175.535 -3.360 RESID 140 (L): CA 51.335 51.335 53.644 -2.309 RESID 140 (L): CB 35.872 35.872 42.085 -6.213 RESID 140 (L): H 7.900 7.900 8.144 -0.244 RESID 141 (D): N 132.200 132.200 129.640 2.560 RESID 141 (D): HA 4.704 4.704 4.751 -0.047 RESID 141 (D): C 172.137 172.137 175.102 -2.965 RESID 141 (D): CA 51.692 51.692 53.760 -2.068 RESID 141 (D): CB 38.561 38.561 41.193 -2.632 RESID 141 (D): H 9.101 9.101 9.605 -0.504 RESID 142 (L): N 122.667 122.667 124.420 -1.753 RESID 142 (L): HA 3.740 3.740 4.169 -0.429 RESID 142 (L): CA 53.747 53.747 54.984 -1.237 RESID 142 (L): CB 39.898 39.898 40.502 -0.604 RESID 142 (L): H 7.799 7.799 8.381 -0.582 RESID 143 (D): N 112.789 112.789 115.803 -3.014 RESID 143 (D): HA 4.916 4.916 4.785 0.131 RESID 143 (D): C 173.547 173.547 176.192 -2.645 RESID 143 (D): CA 51.101 51.101 53.733 -2.632 RESID 143 (D): CB 37.298 37.298 42.145 -4.847 RESID 143 (D): H 8.473 8.473 7.472 1.001 RESID 144 (N): N 120.743 120.743 116.890 3.853 RESID 144 (N): HA 5.079 5.079 4.899 0.180 RESID 144 (N): C 171.278 171.278 173.209 -1.931 RESID 144 (N): CA 49.474 49.474 52.058 -2.584 RESID 144 (N): CB 38.179 38.179 40.531 -2.352 RESID 144 (N): H 7.867 7.867 8.070 -0.203 RESID 145 (I): N 122.844 122.844 120.433 2.411 RESID 145 (I): HA 3.840 3.840 4.013 -0.173 RESID 145 (I): C 172.420 172.420 175.520 -3.100 RESID 145 (I): CA 57.861 57.861 61.016 -3.155 RESID 145 (I): CB 33.407 33.407 36.617 -3.210 RESID 145 (I): H 8.770 8.770 7.174 1.596 RESID 146 (D): N 125.428 125.428 126.934 -1.506 RESID 146 (D): HA 4.653 4.653 4.648 0.005 RESID 146 (D): C 172.931 172.931 175.635 -2.704 RESID 146 (D): CA 53.352 53.352 55.610 -2.258 RESID 146 (D): CB 43.912 43.912 43.714 0.198 RESID 146 (D): H 9.355 9.355 8.821 0.534 RESID 147 (S): N 108.442 108.442 111.438 -2.996 RESID 147 (S): HA 5.054 5.054 5.242 -0.188 RESID 147 (S): C 169.957 169.957 172.474 -2.517 RESID 147 (S): CA 54.584 54.584 57.459 -2.875 RESID 147 (S): CB 62.518 62.518 66.725 -4.207 RESID 147 (S): H 7.927 7.927 7.870 0.057 RESID 148 (I): N 110.150 110.150 114.268 -4.118 RESID 148 (I): HA 5.649 5.649 5.194 0.455 RESID 148 (I): C 171.932 171.932 173.623 -1.691 RESID 148 (I): CA 56.622 56.622 59.109 -2.487 RESID 148 (I): CB 38.713 38.713 42.086 -3.373 RESID 148 (I): H 8.043 8.043 8.576 -0.533 RESID 149 (H): N 118.612 118.612 119.607 -0.995 RESID 149 (H): HA 6.490 6.490 5.849 0.641 RESID 149 (H): C 174.287 174.287 174.411 -0.124 RESID 149 (H): CA 51.902 51.902 54.410 -2.508 RESID 149 (H): CB 33.959 33.959 34.980 -1.021 RESID 149 (H): H 9.331 9.331 9.108 0.223 RESID 150 (F): N 117.037 117.037 121.534 -4.497 RESID 150 (F): HA 5.530 5.530 5.219 0.311 RESID 150 (F): C 172.808 172.808 175.156 -2.348 RESID 150 (F): CA 56.503 56.503 58.093 -1.590 RESID 150 (F): CB 39.280 39.280 40.680 -1.400 RESID 150 (F): H 8.788 8.788 8.372 0.416 RESID 151 (M): N 119.781 119.781 119.301 0.480 RESID 151 (M): HA 4.664 4.664 4.694 -0.030 RESID 151 (M): C 170.282 170.282 173.969 -3.687 RESID 151 (M): CA 52.146 52.146 53.872 -1.726 RESID 151 (M): CB 34.947 34.947 36.459 -1.512 RESID 151 (M): H 9.761 9.761 9.212 0.549 RESID 152 (Y): N 117.149 117.149 116.084 1.065 RESID 152 (Y): HA 4.076 4.076 4.460 -0.384 RESID 152 (Y): C 171.554 171.554 174.441 -2.887 RESID 152 (Y): CA 55.345 55.345 56.256 -0.911 RESID 152 (Y): CB 36.904 36.904 37.959 -1.055 RESID 152 (Y): H 6.275 6.275 7.959 -1.684 RESID 153 (A): N 121.523 121.523 122.842 -1.319 RESID 153 (A): HA 4.163 4.163 4.394 -0.231 RESID 153 (A): C 173.777 173.777 176.180 -2.403 RESID 153 (A): CA 49.185 49.185 51.615 -2.430 RESID 153 (A): CB 19.965 19.965 20.345 -0.380 RESID 153 (A): H 10.019 10.019 8.013 2.006 RESID 154 (N): N 114.643 114.643 116.567 -1.924 RESID 154 (N): HA 5.184 5.184 4.810 0.374 RESID 154 (N): C 173.267 173.267 173.140 0.127 RESID 154 (N): CA 49.915 49.915 52.809 -2.894 RESID 154 (N): CB 36.713 36.713 41.037 -4.324 RESID 154 (N): H 8.141 8.141 7.611 0.530 RESID 156 (K): N 119.099 119.099 123.261 -4.162 RESID 156 (K): HA 4.738 4.738 4.395 0.343 RESID 156 (K): C 173.965 173.965 176.211 -2.246 RESID 156 (K): CA 53.872 53.872 56.528 -2.656 RESID 156 (K): CB 30.426 30.426 33.036 -2.610 RESID 156 (K): H 8.298 8.298 8.599 -0.301 RESID 157 (S): N 115.584 115.584 117.020 -1.436 RESID 157 (S): HA 5.055 5.055 4.487 0.568 RESID 157 (S): C 169.925 169.925 174.382 -4.457 RESID 157 (S): CA 55.617 55.617 59.720 -4.103 RESID 157 (S): CB 63.180 63.180 63.940 -0.760 RESID 157 (S): H 8.240 8.240 8.504 -0.264 RESID 158 (G): N 108.219 108.219 108.829 -0.610 RESID 158 (G): C 168.322 168.322 171.246 -2.924 RESID 158 (G): CA 43.565 43.565 45.024 -1.459 RESID 158 (G): H 6.942 6.942 7.695 -0.753 RESID 159 (K): N 116.608 116.608 118.310 -1.702 RESID 159 (K): HA 5.521 5.521 5.077 0.444 RESID 159 (K): C 172.966 172.966 175.047 -2.081 RESID 159 (K): CA 53.141 53.141 55.251 -2.110 RESID 159 (K): CB 34.705 34.705 36.706 -2.001 RESID 159 (K): H 7.925 7.925 8.360 -0.435 RESID 160 (F): N 121.804 121.804 119.498 2.306 RESID 160 (F): HA 5.525 5.525 5.267 0.258 RESID 160 (F): C 168.125 168.125 172.464 -4.339 RESID 160 (F): CA 53.315 53.315 56.029 -2.714 RESID 160 (F): CB 39.051 39.051 42.366 -3.315 RESID 160 (F): H 8.834 8.834 8.940 -0.106 RESID 161 (V): N 119.787 119.787 119.050 0.737 RESID 161 (V): HA 5.378 5.378 4.796 0.582 RESID 161 (V): C 170.736 170.736 174.672 -3.936 RESID 161 (V): CA 56.656 56.656 60.194 -3.538 RESID 161 (V): CB 31.937 31.937 35.236 -3.299 RESID 161 (V): H 9.277 9.277 8.427 0.850 RESID 162 (V): N 121.357 121.357 125.318 -3.961 RESID 162 (V): HA 5.967 5.967 5.302 0.665 RESID 162 (V): C 170.928 170.928 174.657 -3.729 RESID 162 (V): CA 55.686 55.686 59.273 -3.587 RESID 162 (V): CB 33.842 33.842 34.401 -0.559 RESID 162 (V): H 8.453 8.453 8.802 -0.349 RESID 163 (D): N 119.088 119.088 122.563 -3.475 RESID 163 (D): HA 5.579 5.579 5.317 0.262 RESID 163 (D): C 172.563 172.563 174.811 -2.248 RESID 163 (D): CA 49.482 49.482 53.408 -3.926 RESID 163 (D): CB 42.463 42.463 45.230 -2.767 RESID 163 (D): H 9.233 9.233 8.345 0.888 RESID 164 (N): N 117.316 117.316 117.143 0.173 RESID 164 (N): HA 4.649 4.649 4.568 0.081 RESID 164 (N): C 170.940 170.940 174.588 -3.648 RESID 164 (N): CA 52.672 52.672 54.553 -1.881 RESID 164 (N): CB 35.395 35.395 37.830 -2.435 RESID 164 (N): H 9.864 9.864 8.885 0.979 RESID 165 (I): N 118.660 118.660 119.911 -1.251 RESID 165 (I): HA 5.439 5.439 4.744 0.695 RESID 165 (I): C 173.336 173.336 175.411 -2.075 RESID 165 (I): CA 59.155 59.155 61.821 -2.666 RESID 165 (I): CB 35.187 35.187 38.194 -3.007 RESID 165 (I): H 8.716 8.716 8.261 0.455 RESID 166 (K): N 127.896 127.896 125.202 2.694 RESID 166 (K): HA 5.178 5.178 5.140 0.038 RESID 166 (K): C 170.453 170.453 174.451 -3.998 RESID 166 (K): CA 52.524 52.524 54.082 -1.558 RESID 166 (K): CB 35.246 35.246 36.686 -1.440 RESID 166 (K): H 9.921 9.921 9.140 0.781 RESID 167 (L): N 120.747 120.747 122.653 -1.906 RESID 167 (L): HA 4.836 4.836 4.798 0.038 RESID 167 (L): C 173.703 173.703 174.366 -0.663 RESID 167 (L): CA 50.579 50.579 53.177 -2.598 RESID 167 (L): CB 40.711 40.711 45.214 -4.503 RESID 167 (L): H 8.552 8.552 8.780 -0.228 RESID 168 (I): N 116.914 116.914 124.707 -7.793 RESID 168 (I): HA 4.989 4.989 5.141 -0.152 RESID 168 (I): C 173.923 173.923 176.231 -2.308 RESID 168 (I): CA 57.376 57.376 58.162 -0.786 RESID 168 (I): CB 38.938 38.938 38.902 0.036 RESID 168 (I): H 8.523 8.523 9.116 -0.593 RESID 169 (G): N 114.527 114.527 115.354 -0.827 RESID 169 (G): C 169.252 169.252 173.723 -4.471 RESID 169 (G): CA 42.925 42.925 45.144 -2.219 RESID 169 (G): H 8.942 8.942 9.018 -0.076 RESID 170 (A): N 123.678 123.678 122.262 1.416 RESID 170 (A): HA 4.424 4.424 4.634 -0.210 RESID 170 (A): C 174.985 174.985 176.302 -1.317 RESID 170 (A): CA 49.344 49.344 51.793 -2.449 RESID 170 (A): CB 17.087 17.087 20.587 -3.500 RESID 170 (A): H 8.321 8.321 7.601 0.720 RESID 171 (L): N 122.139 122.139 120.818 1.321 RESID 171 (L): HA 4.405 4.405 4.681 -0.276 RESID 171 (L): C 174.478 174.478 175.602 -1.124 RESID 171 (L): CA 52.634 52.634 55.267 -2.633 RESID 171 (L): CB 40.111 40.111 42.333 -2.221 RESID 171 (L): H 8.182 8.182 8.295 -0.113 N HA C CA CB H RESID 3 (S): -3.938 ----- -1.129 ----- ----- -0.098 RESID 6 (G): -6.163 ----- -3.525 -3.006 ----- -0.246 RESID 7 (E): -6.377 0.871 -2.349 -3.410 1.098 -0.096 RESID 8 (K): -5.004 -0.094 -3.436 -1.935 -0.492 -0.379 RESID 9 (M): 3.295 0.176 -3.127 -1.837 -3.423 0.061 RESID 10 (L): 6.260 0.167 -0.879 -1.904 -3.750 0.840 RESID 11 (D): -1.011 -0.013 -3.113 -0.722 -3.251 0.439 RESID 12 (D): 0.104 0.035 -1.442 -2.379 -3.043 -0.623 RESID 13 (F): 0.901 0.040 -3.705 -0.339 -4.546 1.215 RESID 14 (E): -3.793 0.517 -1.836 -5.340 -5.016 -0.365 RESID 15 (G): 2.256 ----- -1.557 -3.162 ----- 0.415 RESID 16 (V): 0.215 0.168 -2.989 -3.496 -2.419 0.060 RESID 17 (L): -2.471 0.238 -2.223 -2.885 -3.636 0.093 RESID 18 (N): 5.931 0.293 -2.290 -1.486 -1.947 1.209 RESID 19 (W): -0.161 -0.308 -1.809 -0.718 -5.038 -0.597 RESID 20 (G): 2.052 ----- -2.588 -3.847 ----- 0.380 RESID 21 (S): -6.183 0.790 -3.659 -1.607 -0.038 0.157 RESID 22 (Y): -5.279 0.315 -2.439 -3.248 -2.183 0.683 RESID 23 (S): -6.006 -0.299 -2.831 -1.454 -3.797 -0.196 RESID 24 (G): -2.550 ----- -2.411 -2.571 ----- -0.168 RESID 25 (E): -2.242 0.279 -2.790 -3.601 -3.462 0.115 RESID 26 (G): 3.981 ----- -2.085 -1.736 ----- 0.336 RESID 27 (A): -0.164 0.105 -1.674 -1.891 -3.610 -0.288 RESID 28 (K): -2.622 0.028 -3.180 -2.888 -2.597 -0.095 RESID 29 (V): -5.618 0.182 -4.551 -2.257 -3.594 -0.125 RESID 30 (S): 2.078 0.167 -2.295 -2.794 -1.234 -0.010 RESID 31 (T): -4.724 0.732 -2.141 -4.231 -0.691 -0.011 RESID 32 (K): -6.549 -0.012 -3.242 -0.373 -1.786 -0.353 RESID 33 (I): 2.532 0.274 -2.312 -2.954 -5.944 0.351 RESID 34 (V): -0.255 0.166 -1.991 -2.893 -0.367 -0.203 RESID 35 (S): -0.404 -0.031 ----- -0.666 -3.176 -0.144 RESID 36 (G): 4.673 ----- -2.464 -3.466 ----- 1.291 RESID 37 (K): 12.195 -0.296 -1.760 -2.104 -2.997 1.246 RESID 38 (T): -2.504 0.046 -2.551 -3.647 -1.981 0.075 RESID 40 (N): 6.942 0.583 -1.073 -1.722 -3.198 2.249 RESID 41 (G): 4.652 ----- -5.626 -2.143 ----- 0.846 RESID 42 (M): -0.966 -0.226 -2.254 -1.268 -2.508 -1.002 RESID 43 (E): 1.213 0.127 -1.548 -2.942 -0.986 0.309 RESID 44 (V): 5.980 -0.619 -1.497 -1.064 -6.392 0.440 RESID 45 (S): -1.570 0.046 -1.621 -2.487 -3.329 -0.043 RESID 46 (Y): 3.834 -0.046 -2.318 -2.971 -2.920 0.299 RESID 47 (T): 0.707 0.111 -2.418 -3.388 -1.376 0.278 RESID 48 (G): 0.229 ----- -1.707 -1.665 ----- -0.612 RESID 49 (T): -6.112 0.271 -3.379 -2.043 -0.984 0.260 RESID 51 (D): -1.480 0.345 -3.451 -1.021 -1.901 0.264 RESID 52 (G): -1.497 ----- -3.080 -2.208 ----- 0.283 RESID 53 (Y): -3.982 -0.716 -4.666 -3.675 -1.862 -1.119 RESID 54 (W): -5.194 -0.019 -3.720 -3.463 -2.641 -1.542 RESID 55 (G): 1.368 ----- -5.975 -1.986 ----- 0.643 RESID 56 (T): -3.696 1.177 -4.426 -6.228 -0.025 1.533 RESID 57 (V): -2.198 1.106 -5.839 -6.135 1.078 -0.180 RESID 58 (Y): 3.456 0.144 -1.527 -4.182 -6.506 -0.199 RESID 59 (S): 1.632 -0.132 -2.777 -1.252 -3.260 0.257 RESID 60 (L): -3.367 -0.461 -1.927 -2.688 -3.169 -0.034 RESID 61 (P): ----- 0.354 -3.001 -3.129 -2.705 ----- RESID 62 (D): 1.154 0.234 -2.309 -3.155 -2.845 -0.719 RESID 63 (G): 4.334 ----- -3.873 -1.428 ----- 0.180 RESID 64 (D): -3.887 0.809 -1.782 -2.418 -1.079 -0.530 RESID 65 (W): 7.465 0.633 -4.496 -6.063 -2.831 2.091 RESID 66 (S): 0.354 0.052 ----- -1.544 -0.205 -0.429 RESID 70 (K): 0.616 -0.494 -4.545 -3.826 -1.660 0.823 RESID 71 (I): -2.375 0.701 -4.951 -4.590 -0.924 -0.402 RESID 72 (S): 3.470 0.838 -2.523 -3.537 -0.729 0.719 RESID 73 (F): -2.778 -0.093 -2.816 -1.659 -2.632 0.170 RESID 74 (D): -1.348 0.498 -0.938 -2.833 -2.388 0.232 RESID 75 (I): -5.018 1.139 -2.020 -2.120 0.210 1.479 RESID 76 (K): -0.744 0.065 -1.937 -1.099 -1.350 0.560 RESID 77 (S): 2.622 0.035 -2.528 -3.464 -2.157 0.631 RESID 78 (V): 1.640 -0.058 -1.548 -1.143 -3.049 -0.411 RESID 79 (D): -2.021 -0.028 -3.310 -1.862 -5.592 0.841 RESID 80 (G): -3.349 ----- -3.180 -2.453 ----- -0.436 RESID 81 (S): -0.999 0.281 -2.543 -3.617 -2.119 0.112 RESID 82 (A): 4.490 0.475 -3.420 -2.342 -2.998 0.418 RESID 83 (N): 2.730 0.497 -4.409 -2.193 0.526 0.081 RESID 84 (E): 6.764 0.124 -3.548 -0.789 -2.805 -0.122 RESID 85 (I): 3.433 -0.192 -1.628 -1.282 -2.437 0.077 RESID 86 (R): -2.814 0.272 -3.272 -0.907 -2.596 0.379 RESID 87 (F): 1.993 0.110 ----- -1.764 -0.653 0.268 RESID 88 (M): 7.835 -0.086 -3.537 -3.491 -0.340 -0.251 RESID 89 (I): 0.563 -0.520 -2.902 -1.819 -2.991 0.093 RESID 90 (A): 0.579 0.027 0.306 -3.211 -4.859 -0.456 RESID 91 (E): 1.198 -0.206 -2.138 -1.179 -3.763 -0.380 RESID 92 (K): -4.061 0.157 -1.429 -2.380 -2.491 -0.451 RESID 93 (S): -3.157 -0.087 -1.749 -4.483 -2.140 -0.504 RESID 94 (I): -1.330 0.372 -2.638 -2.820 -1.830 0.331 RESID 95 (N): -0.519 0.308 -2.601 -3.531 -2.661 0.131 RESID 96 (G): -2.422 ----- -2.908 -2.401 ----- -0.352 RESID 97 (V): -2.152 0.096 -2.080 -2.227 -2.814 0.383 RESID 98 (G): 1.094 ----- -2.299 -2.066 ----- 0.121 RESID 99 (D): 0.892 -0.001 -2.527 -2.478 -4.863 0.758 RESID 100 (G): 1.074 ----- -5.674 -4.860 ----- -0.531 RESID 101 (E): -4.311 -0.161 -1.676 0.101 -1.202 -0.090 RESID 102 (H): 8.074 -0.214 1.157 -0.954 0.299 2.185 RESID 103 (W): 6.380 -0.251 -1.709 -1.751 -3.762 -0.061 RESID 104 (V): -4.280 0.365 -0.733 -2.043 -0.171 0.908 RESID 105 (Y): -2.801 -0.267 -1.501 0.246 -0.935 -0.005 RESID 106 (S): 1.166 0.026 -2.688 -0.058 -3.076 -0.600 RESID 107 (I): -0.710 0.206 -1.799 -2.393 -1.554 0.294 RESID 108 (T): 5.949 0.287 -2.676 -1.480 -2.224 0.639 RESID 109 (P): ----- -0.172 -4.644 -2.641 -2.934 ----- RESID 110 (D): 1.487 0.364 -3.056 -3.437 -3.179 0.724 RESID 111 (S): -0.711 0.102 ----- -1.081 -2.774 -0.113 RESID 112 (S): 1.673 0.372 -2.442 -3.140 -2.131 0.427 RESID 113 (W): -1.179 0.049 -1.927 -1.378 -2.190 -0.163 RESID 114 (K): -1.333 0.188 -2.255 -2.783 -1.363 -0.392 RESID 115 (T): -0.397 0.269 -2.699 -2.139 -2.067 0.245 RESID 116 (I): 2.746 -0.163 -4.141 -3.864 -3.127 0.359 RESID 117 (E): -2.803 0.304 -2.508 -4.276 -0.032 -0.205 RESID 118 (I): 0.222 -0.085 -1.694 -2.526 -3.224 0.538 RESID 119 (P): ----- -0.126 -1.867 -2.292 -3.188 ----- RESID 120 (F): 6.789 0.678 -1.699 -1.625 -2.320 0.412 RESID 121 (S): -2.432 0.275 -2.106 -2.211 -1.794 0.694 RESID 122 (S): 0.051 0.794 -1.111 -1.946 -1.554 1.084 RESID 123 (F): -0.426 -0.346 -2.039 0.033 -1.742 0.403 RESID 124 (R): -0.880 0.260 -2.292 -2.937 -4.470 0.286 RESID 125 (R): 4.238 -1.093 -1.702 -0.735 -3.235 0.110 RESID 126 (R): 1.448 -0.290 -1.175 -0.454 -0.500 0.245 RESID 127 (L): -0.954 0.202 -1.434 -2.593 -0.889 0.358 RESID 128 (D): -1.949 0.020 -3.478 -2.524 -4.756 0.769 RESID 129 (Y): 0.040 -0.346 -3.658 -1.088 -1.826 -0.557 RESID 130 (Q): -1.187 -0.600 -2.707 -2.353 -1.743 -1.483 RESID 132 (P): ----- 0.045 -0.710 -1.483 -3.426 ----- RESID 133 (G): -4.513 ----- -1.872 -2.182 ----- 0.257 RESID 134 (Q): -4.168 -0.193 -1.502 -0.121 -6.308 -0.598 RESID 135 (D): -1.382 -0.329 -1.250 -2.018 -5.439 0.345 RESID 136 (M): -0.997 -0.733 -0.975 -0.347 -3.491 -0.464 RESID 137 (S): 3.234 -0.040 -1.767 -1.221 -1.552 0.058 RESID 138 (G): 3.565 ----- -3.586 -1.955 ----- 1.570 RESID 139 (T): 1.353 0.018 -4.735 -2.824 -3.614 0.780 RESID 140 (L): 6.510 -0.381 -3.360 -2.309 -6.213 -0.244 RESID 141 (D): 2.560 -0.047 -2.965 -2.068 -2.632 -0.504 RESID 142 (L): -1.753 -0.429 ----- -1.237 -0.604 -0.582 RESID 143 (D): -3.014 0.131 -2.645 -2.632 -4.847 1.001 RESID 144 (N): 3.853 0.180 -1.931 -2.584 -2.352 -0.203 RESID 145 (I): 2.411 -0.173 -3.100 -3.155 -3.210 1.596 RESID 146 (D): -1.506 0.005 -2.704 -2.258 0.198 0.534 RESID 147 (S): -2.996 -0.188 -2.517 -2.875 -4.207 0.057 RESID 148 (I): -4.118 0.455 -1.691 -2.487 -3.373 -0.533 RESID 149 (H): -0.995 0.641 -0.124 -2.508 -1.021 0.223 RESID 150 (F): -4.497 0.311 -2.348 -1.590 -1.400 0.416 RESID 151 (M): 0.480 -0.030 -3.687 -1.726 -1.512 0.549 RESID 152 (Y): 1.065 -0.384 -2.887 -0.911 -1.055 -1.684 RESID 153 (A): -1.319 -0.231 -2.403 -2.430 -0.380 2.006 RESID 154 (N): -1.924 0.374 0.127 -2.894 -4.324 0.530 RESID 156 (K): -4.162 0.343 -2.246 -2.656 -2.610 -0.301 RESID 157 (S): -1.436 0.568 -4.457 -4.103 -0.760 -0.264 RESID 158 (G): -0.610 ----- -2.924 -1.459 ----- -0.753 RESID 159 (K): -1.702 0.444 -2.081 -2.110 -2.001 -0.435 RESID 160 (F): 2.306 0.258 -4.339 -2.714 -3.315 -0.106 RESID 161 (V): 0.737 0.582 -3.936 -3.538 -3.299 0.850 RESID 162 (V): -3.961 0.665 -3.729 -3.587 -0.559 -0.349 RESID 163 (D): -3.475 0.262 -2.248 -3.926 -2.767 0.888 RESID 164 (N): 0.173 0.081 -3.648 -1.881 -2.435 0.979 RESID 165 (I): -1.251 0.695 -2.075 -2.666 -3.007 0.455 RESID 166 (K): 2.694 0.038 -3.998 -1.558 -1.440 0.781 RESID 167 (L): -1.906 0.038 -0.663 -2.598 -4.503 -0.228 RESID 168 (I): -7.793 -0.152 -2.308 -0.786 0.036 -0.593 RESID 169 (G): -0.827 ----- -4.471 -2.219 ----- -0.076 RESID 170 (A): 1.416 -0.210 -1.317 -2.449 -3.500 0.720 RESID 171 (L): 1.321 -0.276 -1.124 -2.633 -2.221 -0.113 DATA CS_STAT_INFO N RMS: 3.546 ppm Count: 157 Average Difference: 0.208 +/- 3.551 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 179 Average Difference: -0.112 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 2.813 ppm Count: 156 Average Difference: 2.554 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 2.643 ppm Count: 160 Average Difference: 2.365 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 2.887 ppm Count: 141 Average Difference: 2.425 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 157 Average Difference: -0.175 +/- 0.663 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 124.130 -5.082 RESID 2 (A): HA 4.284 4.284 4.740 -0.456 RESID 2 (A): C 174.144 174.144 177.720 -3.576 RESID 2 (A): CA 48.383 48.383 51.838 -3.455 RESID 2 (A): CB 19.829 19.829 20.167 -0.338 RESID 2 (A): H 9.577 9.577 8.389 1.188 RESID 3 (S): N 114.278 114.278 117.110 -2.832 RESID 3 (S): C 173.040 173.040 174.963 -1.923 RESID 3 (S): H 8.152 8.152 8.517 -0.365 RESID 6 (G): N 112.362 112.362 109.826 2.536 RESID 6 (G): C 170.686 170.686 173.436 -2.750 RESID 6 (G): CA 43.313 43.313 44.747 -1.434 RESID 6 (G): H 8.750 8.750 8.488 0.262 RESID 7 (E): N 117.722 117.722 118.082 -0.360 RESID 7 (E): HA 5.429 5.429 4.851 0.578 RESID 7 (E): C 172.744 172.744 174.350 -1.606 RESID 7 (E): CA 52.248 52.248 54.829 -2.581 RESID 7 (E): CB 31.170 31.170 32.685 -1.515 RESID 7 (E): H 8.078 8.078 7.929 0.149 RESID 8 (K): N 122.832 122.832 120.897 1.935 RESID 8 (K): HA 4.539 4.539 4.583 -0.044 RESID 8 (K): C 171.963 171.963 174.916 -2.953 RESID 8 (K): CA 52.565 52.565 55.074 -2.509 RESID 8 (K): CB 33.185 33.185 34.752 -1.567 RESID 8 (K): H 8.434 8.434 7.962 0.472 RESID 9 (M): N 128.562 128.562 125.951 2.611 RESID 9 (M): HA 4.536 4.536 4.281 0.255 RESID 9 (M): C 172.911 172.911 175.747 -2.836 RESID 9 (M): CA 53.012 53.012 55.590 -2.578 RESID 9 (M): CB 28.376 28.376 33.054 -4.678 RESID 9 (M): H 8.984 8.984 8.780 0.204 RESID 10 (L): N 129.881 129.881 126.156 3.725 RESID 10 (L): HA 4.664 4.664 4.608 0.056 RESID 10 (L): C 174.887 174.887 177.062 -2.175 RESID 10 (L): CA 53.213 53.213 55.895 -2.682 RESID 10 (L): CB 40.399 40.399 43.406 -3.007 RESID 10 (L): H 9.751 9.751 8.967 0.784 RESID 11 (D): N 115.516 115.516 117.579 -2.063 RESID 11 (D): HA 4.723 4.723 4.822 -0.099 RESID 11 (D): C 170.836 170.836 174.120 -3.284 RESID 11 (D): CA 53.583 53.583 52.945 0.638 RESID 11 (D): CB 40.219 40.219 43.541 -3.322 RESID 11 (D): H 8.110 8.110 7.672 0.438 RESID 12 (D): N 124.144 124.144 120.162 3.982 RESID 12 (D): HA 4.851 4.851 4.727 0.124 RESID 12 (D): C 175.055 175.055 176.749 -1.694 RESID 12 (D): CA 50.310 50.310 52.916 -2.606 RESID 12 (D): CB 38.195 38.195 41.683 -3.488 RESID 12 (D): H 8.053 8.053 8.577 -0.524 RESID 13 (F): N 117.584 117.584 114.480 3.104 RESID 13 (F): HA 4.272 4.272 4.070 0.202 RESID 13 (F): C 171.960 171.960 175.359 -3.399 RESID 13 (F): CA 58.913 58.913 60.018 -1.105 RESID 13 (F): CB 32.175 32.175 36.312 -4.137 RESID 13 (F): H 9.327 9.327 8.395 0.932 RESID 14 (E): N 113.122 113.122 118.505 -5.383 RESID 14 (E): HA 5.049 5.049 4.454 0.595 RESID 14 (E): C 175.300 175.300 178.219 -2.919 RESID 14 (E): CA 51.981 51.981 57.855 -5.874 RESID 14 (E): CB 24.994 24.994 30.055 -5.061 RESID 14 (E): H 8.165 8.165 8.138 0.027 RESID 15 (G): N 110.108 110.108 107.746 2.362 RESID 15 (G): C 171.609 171.609 174.558 -2.949 RESID 15 (G): CA 41.854 41.854 44.934 -3.080 RESID 15 (G): H 8.117 8.117 7.972 0.145 RESID 16 (V): N 121.792 121.792 121.153 0.639 RESID 16 (V): HA 4.271 4.271 4.121 0.150 RESID 16 (V): C 173.203 173.203 175.876 -2.673 RESID 16 (V): CA 59.283 59.283 62.306 -3.023 RESID 16 (V): CB 30.201 30.201 32.943 -2.742 RESID 16 (V): H 8.190 8.190 8.103 0.087 RESID 17 (L): N 124.682 124.682 126.666 -1.984 RESID 17 (L): HA 4.898 4.898 4.673 0.225 RESID 17 (L): C 174.685 174.685 176.584 -1.899 RESID 17 (L): CA 52.798 52.798 55.498 -2.700 RESID 17 (L): CB 39.136 39.136 42.874 -3.738 RESID 17 (L): H 8.500 8.500 8.501 -0.001 RESID 18 (N): N 127.589 127.589 122.551 5.038 RESID 18 (N): HA 5.147 5.147 5.023 0.124 RESID 18 (N): C 171.583 171.583 173.785 -2.202 RESID 18 (N): CA 50.977 50.977 52.303 -1.325 RESID 18 (N): CB 37.143 37.143 38.667 -1.524 RESID 18 (N): H 9.956 9.956 9.074 0.882 RESID 19 (W): N 119.913 119.913 120.073 -0.160 RESID 19 (W): HA 5.058 5.058 5.802 -0.744 RESID 19 (W): C 174.918 174.918 176.616 -1.698 RESID 19 (W): CA 55.376 55.376 56.248 -0.872 RESID 19 (W): CB 27.400 27.400 32.953 -5.553 RESID 19 (W): H 7.057 7.057 7.729 -0.672 RESID 20 (G): N 112.934 112.934 109.539 3.395 RESID 20 (G): C 171.436 171.436 172.081 -0.645 RESID 20 (G): CA 40.940 40.940 45.206 -4.266 RESID 20 (G): H 9.622 9.622 8.838 0.784 RESID 21 (S): N 114.752 114.752 114.836 -0.084 RESID 21 (S): HA 5.686 5.686 4.962 0.724 RESID 21 (S): C 170.314 170.314 173.065 -2.751 RESID 21 (S): CA 55.911 55.911 57.341 -1.430 RESID 21 (S): CB 64.070 64.070 67.085 -3.015 RESID 21 (S): H 8.899 8.899 8.286 0.613 RESID 22 (Y): N 118.001 118.001 119.308 -1.307 RESID 22 (Y): HA 5.300 5.300 4.998 0.302 RESID 22 (Y): C 170.760 170.760 173.015 -2.255 RESID 22 (Y): CA 53.650 53.650 57.233 -3.583 RESID 22 (Y): CB 37.824 37.824 40.651 -2.827 RESID 22 (Y): H 8.807 8.807 8.523 0.284 RESID 23 (S): N 109.826 109.826 114.892 -5.066 RESID 23 (S): HA 4.912 4.912 5.031 -0.119 RESID 23 (S): C 169.918 169.918 173.271 -3.353 RESID 23 (S): CA 55.664 55.664 57.070 -1.406 RESID 23 (S): CB 62.361 62.361 66.413 -4.052 RESID 23 (S): H 8.435 8.435 8.263 0.172 RESID 24 (G): N 103.788 103.788 106.430 -2.642 RESID 24 (G): C 170.240 170.240 174.388 -4.148 RESID 24 (G): CA 42.767 42.767 45.365 -2.598 RESID 24 (G): H 7.339 7.339 7.757 -0.418 RESID 25 (E): N 116.420 116.420 121.463 -5.043 RESID 25 (E): HA 4.109 4.109 4.648 -0.539 RESID 25 (E): C 173.683 173.683 176.307 -2.624 RESID 25 (E): CA 53.687 53.687 55.441 -1.754 RESID 25 (E): CB 25.146 25.146 29.740 -4.594 RESID 25 (E): H 8.962 8.962 7.370 1.592 RESID 26 (G): N 106.660 106.660 112.391 -5.731 RESID 26 (G): C 171.638 171.638 174.306 -2.668 RESID 26 (G): CA 43.173 43.173 46.042 -2.869 RESID 26 (G): H 8.483 8.483 8.731 -0.248 RESID 27 (A): N 123.407 123.407 123.846 -0.439 RESID 27 (A): HA 4.647 4.647 4.352 0.295 RESID 27 (A): C 174.232 174.232 176.103 -1.871 RESID 27 (A): CA 49.563 49.563 51.760 -2.197 RESID 27 (A): CB 17.538 17.538 20.909 -3.371 RESID 27 (A): H 7.182 7.182 7.738 -0.556 RESID 28 (K): N 117.590 117.590 119.671 -2.081 RESID 28 (K): HA 4.892 4.892 4.686 0.206 RESID 28 (K): C 171.365 171.365 174.388 -3.023 RESID 28 (K): CA 52.419 52.419 56.216 -3.797 RESID 28 (K): CB 34.544 34.544 37.009 -2.465 RESID 28 (K): H 8.650 8.650 8.837 -0.187 RESID 29 (V): N 118.148 118.148 123.595 -5.447 RESID 29 (V): HA 5.241 5.241 5.221 0.020 RESID 29 (V): C 169.809 169.809 174.416 -4.607 RESID 29 (V): CA 57.083 57.083 59.690 -2.607 RESID 29 (V): CB 31.475 31.475 35.505 -4.030 RESID 29 (V): H 8.327 8.327 8.523 -0.196 RESID 30 (S): N 120.964 120.964 122.069 -1.105 RESID 30 (S): HA 4.993 4.993 4.801 0.192 RESID 30 (S): C 170.354 170.354 172.934 -2.580 RESID 30 (S): CA 54.438 54.438 57.765 -3.327 RESID 30 (S): CB 63.262 63.262 65.291 -2.029 RESID 30 (S): H 8.797 8.797 8.956 -0.159 RESID 31 (T): N 112.970 112.970 113.103 -0.133 RESID 31 (T): HA 5.618 5.618 5.191 0.427 RESID 31 (T): C 171.857 171.857 174.329 -2.472 RESID 31 (T): CA 56.212 56.212 60.247 -4.035 RESID 31 (T): CB 69.719 69.719 71.071 -1.352 RESID 31 (T): H 8.384 8.384 8.090 0.294 RESID 32 (K): N 119.710 119.710 121.420 -1.710 RESID 32 (K): HA 4.726 4.726 4.625 0.101 RESID 32 (K): C 171.734 171.734 175.024 -3.290 RESID 32 (K): CA 52.973 52.973 55.011 -2.038 RESID 32 (K): CB 34.094 34.094 36.590 -2.496 RESID 32 (K): H 8.530 8.530 8.739 -0.209 RESID 33 (I): N 124.276 124.276 122.784 1.492 RESID 33 (I): HA 4.974 4.974 4.328 0.646 RESID 33 (I): C 173.578 173.578 175.500 -1.922 RESID 33 (I): CA 57.439 57.439 60.408 -2.969 RESID 33 (I): CB 33.463 33.463 38.660 -5.197 RESID 33 (I): H 8.669 8.669 8.426 0.243 RESID 34 (V): N 121.698 121.698 123.106 -1.408 RESID 34 (V): HA 4.867 4.867 4.582 0.285 RESID 34 (V): C 172.702 172.702 174.749 -2.047 RESID 34 (V): CA 56.659 56.659 59.211 -2.552 RESID 34 (V): CB 33.909 33.909 35.233 -1.324 RESID 34 (V): H 8.463 8.463 8.120 0.343 RESID 35 (S): N 115.704 115.704 117.712 -2.008 RESID 35 (S): HA 4.590 4.590 4.497 0.093 RESID 35 (S): CA 58.345 58.345 59.339 -0.994 RESID 35 (S): CB 60.619 60.619 63.066 -2.447 RESID 35 (S): H 8.271 8.271 8.431 -0.160 RESID 36 (G): N 113.970 113.970 111.657 2.313 RESID 36 (G): C 170.257 170.257 173.033 -2.776 RESID 36 (G): CA 40.698 40.698 43.853 -3.155 RESID 36 (G): H 9.267 9.267 7.656 1.611 RESID 37 (K): N 129.227 129.227 117.332 11.895 RESID 37 (K): HA 3.355 3.355 3.721 -0.366 RESID 37 (K): C 174.912 174.912 176.716 -1.804 RESID 37 (K): CA 55.555 55.555 58.115 -2.560 RESID 37 (K): CB 29.409 29.409 32.520 -3.111 RESID 37 (K): H 8.484 8.484 7.448 1.036 RESID 38 (T): N 109.924 109.924 111.464 -1.540 RESID 38 (T): HA 4.398 4.398 4.369 0.029 RESID 38 (T): C 171.818 171.818 173.992 -2.174 RESID 38 (T): CA 57.223 57.223 61.695 -4.472 RESID 38 (T): CB 67.805 67.805 70.635 -2.829 RESID 38 (T): H 7.549 7.549 7.565 -0.016 RESID 40 (N): N 129.674 129.674 122.168 7.506 RESID 40 (N): HA 5.523 5.523 5.081 0.442 RESID 40 (N): C 173.717 173.717 174.932 -1.215 RESID 40 (N): CA 50.322 50.322 51.958 -1.636 RESID 40 (N): CB 38.188 38.188 41.219 -3.031 RESID 40 (N): H 10.958 10.958 8.889 2.069 RESID 41 (G): N 111.261 111.261 106.932 4.329 RESID 41 (G): C 166.652 166.652 173.009 -6.357 RESID 41 (G): CA 41.711 41.711 43.712 -2.001 RESID 41 (G): H 9.674 9.674 8.752 0.922 RESID 42 (M): N 119.165 119.165 119.471 -0.306 RESID 42 (M): HA 4.849 4.849 4.894 -0.045 RESID 42 (M): C 171.154 171.154 173.533 -2.379 RESID 42 (M): CA 51.503 51.503 53.105 -1.602 RESID 42 (M): CB 33.293 33.293 34.827 -1.534 RESID 42 (M): H 7.550 7.550 8.230 -0.680 RESID 43 (E): N 128.221 128.221 127.974 0.247 RESID 43 (E): HA 4.866 4.866 4.836 0.030 RESID 43 (E): C 172.612 172.612 174.141 -1.529 RESID 43 (E): CA 51.679 51.679 54.458 -2.779 RESID 43 (E): CB 30.396 30.396 32.992 -2.596 RESID 43 (E): H 9.355 9.355 8.785 0.570 RESID 44 (V): N 131.011 131.011 125.855 5.156 RESID 44 (V): HA 4.362 4.362 4.715 -0.353 RESID 44 (V): C 171.752 171.752 173.064 -1.312 RESID 44 (V): CA 58.335 58.335 59.337 -1.002 RESID 44 (V): CB 28.950 28.950 34.192 -5.242 RESID 44 (V): H 9.002 9.002 8.795 0.207 RESID 45 (S): N 120.764 120.764 123.637 -2.873 RESID 45 (S): HA 4.975 4.975 4.972 0.003 RESID 45 (S): C 170.500 170.500 172.405 -1.905 RESID 45 (S): CA 53.547 53.547 56.318 -2.771 RESID 45 (S): CB 61.650 61.650 64.974 -3.324 RESID 45 (S): H 8.511 8.511 8.807 -0.296 RESID 46 (Y): N 123.478 123.478 123.695 -0.217 RESID 46 (Y): HA 5.275 5.275 5.421 -0.146 RESID 46 (Y): C 171.644 171.644 173.394 -1.750 RESID 46 (Y): CA 52.235 52.235 55.864 -3.629 RESID 46 (Y): CB 37.465 37.465 41.278 -3.813 RESID 46 (Y): H 8.511 8.511 9.054 -0.543 RESID 47 (T): N 118.641 118.641 119.515 -0.874 RESID 47 (T): HA 4.793 4.793 4.064 0.729 RESID 47 (T): C 171.614 171.614 173.770 -2.156 RESID 47 (T): CA 58.267 58.267 61.816 -3.549 RESID 47 (T): CB 68.820 68.820 69.589 -0.769 RESID 47 (T): H 8.935 8.935 8.755 0.180 RESID 48 (G): N 112.467 112.467 112.839 -0.372 RESID 48 (G): C 170.521 170.521 171.855 -1.334 RESID 48 (G): CA 42.076 42.076 43.027 -0.951 RESID 48 (G): H 7.723 7.723 8.048 -0.325 RESID 49 (T): N 106.823 106.823 108.585 -1.762 RESID 49 (T): HA 4.913 4.913 4.431 0.482 RESID 49 (T): C 172.529 172.529 175.152 -2.623 RESID 49 (T): CA 57.385 57.385 59.785 -2.401 RESID 49 (T): CB 69.609 69.609 72.465 -2.856 RESID 49 (T): H 8.019 8.019 6.721 1.298 RESID 51 (D): N 118.095 118.095 118.425 -0.330 RESID 51 (D): HA 5.004 5.004 4.944 0.060 RESID 51 (D): C 172.913 172.913 176.159 -3.246 RESID 51 (D): CA 52.245 52.245 53.826 -1.581 RESID 51 (D): CB 38.770 38.770 41.611 -2.841 RESID 51 (D): H 8.613 8.613 8.101 0.512 RESID 52 (G): N 107.075 107.075 108.138 -1.063 RESID 52 (G): C 169.748 169.748 172.548 -2.800 RESID 52 (G): CA 42.906 42.906 44.618 -1.712 RESID 52 (G): H 7.651 7.651 7.872 -0.221 RESID 53 (Y): N 112.556 112.556 113.935 -1.379 RESID 53 (Y): HA 3.621 3.621 4.278 -0.657 RESID 53 (Y): C 169.219 169.219 172.837 -3.618 RESID 53 (Y): CA 52.106 52.106 56.987 -4.881 RESID 53 (Y): CB 39.030 39.030 40.451 -1.421 RESID 53 (Y): H 6.918 6.918 7.750 -0.832 RESID 54 (W): N 112.748 112.748 118.994 -6.246 RESID 54 (W): HA 5.379 5.379 5.787 -0.408 RESID 54 (W): C 171.085 171.085 174.908 -3.823 RESID 54 (W): CA 52.260 52.260 55.669 -3.409 RESID 54 (W): CB 29.975 29.975 32.319 -2.344 RESID 54 (W): H 6.406 6.406 7.976 -1.570 RESID 55 (G): N 108.552 108.552 105.984 2.568 RESID 55 (G): C 168.023 168.023 171.458 -3.435 RESID 55 (G): CA 43.448 43.448 45.502 -2.054 RESID 55 (G): H 8.689 8.689 8.416 0.273 RESID 56 (T): N 113.376 113.376 115.128 -1.752 RESID 56 (T): HA 5.868 5.868 4.853 1.016 RESID 56 (T): C 170.376 170.376 172.412 -2.036 RESID 56 (T): CA 57.238 57.238 61.214 -3.976 RESID 56 (T): CB 69.053 69.053 70.709 -1.656 RESID 56 (T): H 9.518 9.518 8.283 1.235 RESID 57 (V): N 123.361 123.361 125.495 -2.134 RESID 57 (V): HA 5.453 5.453 4.525 0.928 RESID 57 (V): C 169.082 169.082 173.708 -4.626 RESID 57 (V): CA 56.049 56.049 60.791 -4.742 RESID 57 (V): CB 33.347 33.347 35.529 -2.182 RESID 57 (V): H 8.956 8.956 8.769 0.187 RESID 58 (Y): N 131.224 131.224 128.191 3.033 RESID 58 (Y): HA 4.576 4.576 4.340 0.236 RESID 58 (Y): C 172.050 172.050 174.026 -1.976 RESID 58 (Y): CA 51.582 51.582 53.826 -2.244 RESID 58 (Y): CB 34.961 34.961 39.151 -4.190 RESID 58 (Y): H 8.641 8.641 8.783 -0.142 RESID 59 (S): N 123.126 123.126 125.144 -2.018 RESID 59 (S): HA 4.304 4.304 4.494 -0.190 RESID 59 (S): C 170.891 170.891 173.565 -2.674 RESID 59 (S): CA 55.452 55.452 57.426 -1.974 RESID 59 (S): CB 60.048 60.048 62.600 -2.552 RESID 59 (S): H 8.217 8.217 8.382 -0.165 RESID 60 (L): N 126.809 126.809 124.998 1.811 RESID 60 (L): HA 4.253 4.253 3.924 0.329 RESID 60 (L): C 173.994 173.994 175.958 -1.964 RESID 60 (L): CA 50.050 50.050 53.483 -3.433 RESID 60 (L): CB 39.357 39.357 40.620 -1.263 RESID 60 (L): H 7.838 7.838 7.186 0.652 RESID 61 (P): HA 4.573 4.573 4.341 0.232 RESID 61 (P): C 173.514 173.514 176.168 -2.654 RESID 61 (P): CA 61.252 61.252 64.016 -2.764 RESID 61 (P): CB 29.315 29.315 32.297 -2.982 RESID 62 (D): N 115.943 115.943 116.781 -0.838 RESID 62 (D): HA 4.839 4.839 4.794 0.045 RESID 62 (D): C 172.949 172.949 175.899 -2.950 RESID 62 (D): CA 50.706 50.706 53.908 -3.202 RESID 62 (D): CB 40.031 40.031 43.239 -3.208 RESID 62 (D): H 7.018 7.018 7.738 -0.720 RESID 63 (G): N 112.680 112.680 108.880 3.800 RESID 63 (G): C 170.273 170.273 172.387 -2.114 RESID 63 (G): CA 43.001 43.001 45.372 -2.371 RESID 63 (G): H 8.417 8.417 8.554 -0.137 RESID 64 (D): N 115.221 115.221 120.871 -5.650 RESID 64 (D): HA 5.293 5.293 5.076 0.217 RESID 64 (D): C 174.354 174.354 176.335 -1.981 RESID 64 (D): CA 50.267 50.267 52.492 -2.225 RESID 64 (D): CB 37.340 37.340 40.847 -3.507 RESID 64 (D): H 7.766 7.766 8.094 -0.328 RESID 65 (W): N 130.747 130.747 122.712 8.035 RESID 65 (W): HA 5.431 5.431 4.981 0.450 RESID 65 (W): C 173.930 173.930 177.689 -3.759 RESID 65 (W): CA 52.044 52.044 55.383 -3.338 RESID 65 (W): CB 26.607 26.607 27.811 -1.204 RESID 65 (W): H 9.687 9.687 8.262 1.425 RESID 66 (S): N 114.151 114.151 115.598 -1.447 RESID 66 (S): HA 4.041 4.041 4.188 -0.147 RESID 66 (S): CA 59.812 59.812 60.938 -1.126 RESID 66 (S): CB 60.892 60.892 62.447 -1.555 RESID 66 (S): H 8.568 8.568 7.913 0.655 RESID 70 (K): N 117.090 117.090 115.898 1.192 RESID 70 (K): HA 4.398 4.398 4.831 -0.433 RESID 70 (K): C 170.030 170.030 174.588 -4.558 RESID 70 (K): CA 50.859 50.859 55.032 -4.173 RESID 70 (K): CB 34.956 34.956 36.994 -2.038 RESID 70 (K): H 8.308 8.308 8.046 0.262 RESID 71 (I): N 118.764 118.764 120.666 -1.902 RESID 71 (I): HA 5.214 5.214 4.658 0.556 RESID 71 (I): C 169.396 169.396 174.327 -4.931 RESID 71 (I): CA 55.333 55.333 59.520 -4.187 RESID 71 (I): CB 39.646 39.646 41.168 -1.522 RESID 71 (I): H 7.816 7.816 8.570 -0.754 RESID 72 (S): N 120.952 120.952 117.777 3.175 RESID 72 (S): HA 5.852 5.852 4.960 0.892 RESID 72 (S): C 170.208 170.208 172.593 -2.385 RESID 72 (S): CA 52.457 52.457 56.367 -3.910 RESID 72 (S): CB 64.125 64.125 64.889 -0.764 RESID 72 (S): H 9.237 9.237 8.763 0.474 RESID 73 (F): N 117.161 117.161 120.128 -2.967 RESID 73 (F): HA 5.371 5.371 5.699 -0.328 RESID 73 (F): C 170.381 170.381 173.385 -3.004 RESID 73 (F): CA 53.797 53.797 55.509 -1.712 RESID 73 (F): CB 38.572 38.572 41.611 -3.039 RESID 73 (F): H 8.093 8.093 7.773 0.320 RESID 74 (D): N 120.210 120.210 121.690 -1.480 RESID 74 (D): HA 6.154 6.154 5.670 0.484 RESID 74 (D): C 173.653 173.653 174.678 -1.025 RESID 74 (D): CA 50.896 50.896 53.539 -2.643 RESID 74 (D): CB 41.487 41.487 43.675 -2.188 RESID 74 (D): H 8.993 8.993 8.742 0.251 RESID 75 (I): N 121.051 121.051 125.452 -4.401 RESID 75 (I): HA 6.253 6.253 5.190 1.063 RESID 75 (I): C 171.229 171.229 172.941 -1.712 RESID 75 (I): CA 57.521 57.521 59.486 -1.965 RESID 75 (I): CB 41.521 41.521 41.589 -0.068 RESID 75 (I): H 9.681 9.681 8.065 1.616 RESID 76 (K): N 124.693 124.693 126.869 -2.176 RESID 76 (K): HA 4.831 4.831 4.928 -0.097 RESID 76 (K): C 172.283 172.283 174.686 -2.403 RESID 76 (K): CA 53.402 53.402 53.890 -0.488 RESID 76 (K): CB 32.722 32.722 35.478 -2.756 RESID 76 (K): H 8.454 8.454 8.500 -0.046 RESID 77 (S): N 118.916 118.916 116.260 2.656 RESID 77 (S): HA 4.816 4.816 4.434 0.382 RESID 77 (S): C 172.741 172.741 175.668 -2.927 RESID 77 (S): CA 55.341 55.341 59.363 -4.022 RESID 77 (S): CB 61.792 61.792 63.481 -1.689 RESID 77 (S): H 9.236 9.236 8.586 0.650 RESID 78 (V): N 120.723 120.723 120.532 0.191 RESID 78 (V): HA 4.334 4.334 4.438 -0.104 RESID 78 (V): C 172.941 172.941 175.698 -2.757 RESID 78 (V): CA 59.795 59.795 61.411 -1.616 RESID 78 (V): CB 30.268 30.268 33.555 -3.287 RESID 78 (V): H 8.132 8.132 8.644 -0.512 RESID 79 (D): N 119.240 119.240 118.999 0.241 RESID 79 (D): HA 4.741 4.741 4.719 0.022 RESID 79 (D): C 174.199 174.199 174.924 -0.725 RESID 79 (D): CA 51.112 51.112 54.749 -3.637 RESID 79 (D): CB 39.073 39.073 42.275 -3.202 RESID 79 (D): H 8.190 8.190 8.188 0.002 RESID 80 (G): N 108.323 108.323 107.848 0.475 RESID 80 (G): C 171.858 171.858 173.642 -1.784 RESID 80 (G): CA 43.103 43.103 45.333 -2.230 RESID 80 (G): H 8.275 8.275 8.009 0.266 RESID 81 (S): N 116.291 116.291 117.041 -0.750 RESID 81 (S): HA 4.588 4.588 4.182 0.406 RESID 81 (S): C 171.588 171.588 175.921 -4.333 RESID 81 (S): CA 55.552 55.552 59.103 -3.551 RESID 81 (S): CB 61.910 61.910 64.033 -2.123 RESID 81 (S): H 8.201 8.201 8.216 -0.015 RESID 82 (A): N 128.019 128.019 127.312 0.707 RESID 82 (A): HA 4.962 4.962 4.252 0.710 RESID 82 (A): C 173.332 173.332 177.031 -3.699 RESID 82 (A): CA 49.079 49.079 51.766 -2.687 RESID 82 (A): CB 16.570 16.570 17.973 -1.403 RESID 82 (A): H 8.613 8.613 8.749 -0.136 RESID 83 (N): N 119.651 119.651 118.540 1.111 RESID 83 (N): HA 5.062 5.062 4.595 0.467 RESID 83 (N): C 170.848 170.848 174.759 -3.911 RESID 83 (N): CA 50.760 50.760 52.949 -2.189 RESID 83 (N): CB 38.789 38.789 38.843 -0.054 RESID 83 (N): H 8.153 8.153 7.811 0.342 RESID 84 (E): N 127.150 127.150 119.554 7.596 RESID 84 (E): HA 4.712 4.712 4.486 0.226 RESID 84 (E): C 171.647 171.647 176.112 -4.465 RESID 84 (E): CA 54.772 54.772 57.178 -2.406 RESID 84 (E): CB 28.701 28.701 30.415 -1.714 RESID 84 (E): H 8.122 8.122 8.546 -0.424 RESID 85 (I): N 117.590 117.590 118.551 -0.961 RESID 85 (I): HA 4.633 4.633 4.628 0.005 RESID 85 (I): C 171.902 171.902 173.990 -2.088 RESID 85 (I): CA 58.031 58.031 58.963 -0.932 RESID 85 (I): CB 40.252 40.252 42.086 -1.834 RESID 85 (I): H 8.910 8.910 8.820 0.090 RESID 86 (R): N 116.697 116.697 120.548 -3.851 RESID 86 (R): HA 5.396 5.396 4.750 0.646 RESID 86 (R): C 171.787 171.787 174.966 -3.179 RESID 86 (R): CA 53.115 53.115 54.210 -1.095 RESID 86 (R): CB 32.062 32.062 31.656 0.406 RESID 86 (R): H 9.149 9.149 8.140 1.009 RESID 87 (F): N 123.607 123.607 123.916 -0.309 RESID 87 (F): HA 5.488 5.488 4.408 1.080 RESID 87 (F): CA 53.817 53.817 59.363 -5.546 RESID 87 (F): CB 40.112 40.112 39.545 0.566 RESID 87 (F): H 9.235 9.235 8.961 0.274 RESID 88 (M): N 129.893 129.893 123.194 6.699 RESID 88 (M): HA 5.836 5.836 5.751 0.085 RESID 88 (M): C 170.768 170.768 174.385 -3.617 RESID 88 (M): CA 51.118 51.118 54.288 -3.170 RESID 88 (M): CB 37.224 37.224 37.340 -0.116 RESID 88 (M): H 8.868 8.868 9.053 -0.185 RESID 89 (I): N 124.630 124.630 124.717 -0.087 RESID 89 (I): HA 4.538 4.538 4.857 -0.319 RESID 89 (I): C 171.047 171.047 174.560 -3.513 RESID 89 (I): CA 57.971 57.971 58.313 -0.342 RESID 89 (I): CB 38.920 38.920 39.715 -0.795 RESID 89 (I): H 9.258 9.258 9.512 -0.254 RESID 90 (A): N 128.743 128.743 130.165 -1.422 RESID 90 (A): HA 5.666 5.666 5.280 0.386 RESID 90 (A): C 176.041 176.041 176.924 -0.883 RESID 90 (A): CA 46.821 46.821 49.904 -3.083 RESID 90 (A): CB 18.331 18.331 20.570 -2.239 RESID 90 (A): H 8.749 8.749 9.189 -0.440 RESID 91 (E): N 121.616 121.616 125.891 -4.275 RESID 91 (E): HA 4.718 4.718 4.524 0.194 RESID 91 (E): C 174.217 174.217 177.076 -2.859 RESID 91 (E): CA 53.143 53.143 56.416 -3.273 RESID 91 (E): CB 29.847 29.847 31.362 -1.515 RESID 91 (E): H 8.749 8.749 8.959 -0.210 RESID 92 (K): N 117.975 117.975 119.948 -1.973 RESID 92 (K): HA 4.369 4.369 4.274 0.095 RESID 92 (K): C 174.743 174.743 176.937 -2.194 RESID 92 (K): CA 54.360 54.360 56.541 -2.181 RESID 92 (K): CB 30.656 30.656 33.084 -2.428 RESID 92 (K): H 8.014 8.014 8.208 -0.194 RESID 93 (S): N 115.092 115.092 118.557 -3.465 RESID 93 (S): HA 4.215 4.215 4.553 -0.338 RESID 93 (S): C 174.964 174.964 176.738 -1.774 RESID 93 (S): CA 53.874 53.874 58.038 -4.163 RESID 93 (S): CB 61.736 61.736 63.700 -1.964 RESID 93 (S): H 8.083 8.083 8.805 -0.722 RESID 94 (I): N 121.880 121.880 125.305 -3.425 RESID 94 (I): HA 4.386 4.386 4.058 0.328 RESID 94 (I): C 174.020 174.020 176.115 -2.095 RESID 94 (I): CA 60.345 60.345 62.981 -2.636 RESID 94 (I): CB 36.001 36.001 37.919 -1.918 RESID 94 (I): H 9.150 9.150 9.079 0.071 RESID 95 (N): N 117.349 117.349 118.375 -1.026 RESID 95 (N): HA 5.055 5.055 4.813 0.242 RESID 95 (N): C 173.659 173.659 175.691 -2.032 RESID 95 (N): CA 49.387 49.387 52.735 -3.348 RESID 95 (N): CB 36.666 36.666 38.877 -2.211 RESID 95 (N): H 8.163 8.163 7.905 0.258 RESID 96 (G): N 106.957 106.957 108.581 -1.624 RESID 96 (G): C 170.704 170.704 173.904 -3.200 RESID 96 (G): CA 43.319 43.319 45.685 -2.366 RESID 96 (G): H 7.530 7.530 7.687 -0.157 RESID 97 (V): N 119.393 119.393 121.620 -2.227 RESID 97 (V): HA 4.354 4.354 4.321 0.033 RESID 97 (V): C 173.622 173.622 176.256 -2.634 RESID 97 (V): CA 59.142 59.142 61.158 -2.016 RESID 97 (V): CB 30.771 30.771 32.907 -2.136 RESID 97 (V): H 7.650 7.650 7.267 0.383 RESID 98 (G): N 115.075 115.075 115.801 -0.726 RESID 98 (G): C 170.065 170.065 173.641 -3.576 RESID 98 (G): CA 42.739 42.739 45.611 -2.872 RESID 98 (G): H 8.712 8.712 8.504 0.208 RESID 99 (D): N 119.064 119.064 123.832 -4.768 RESID 99 (D): HA 4.675 4.675 4.848 -0.173 RESID 99 (D): C 172.502 172.502 175.813 -3.311 RESID 99 (D): CA 50.581 50.581 53.853 -3.272 RESID 99 (D): CB 39.195 39.195 42.438 -3.243 RESID 99 (D): H 8.746 8.746 8.276 0.470 RESID 100 (G): N 109.333 109.333 106.847 2.486 RESID 100 (G): C 167.638 167.638 172.838 -5.200 RESID 100 (G): CA 40.109 40.109 44.084 -3.975 RESID 100 (G): H 8.285 8.285 8.461 -0.176 RESID 101 (E): N 120.835 120.835 121.798 -0.963 RESID 101 (E): HA 4.727 4.727 4.088 0.639 RESID 101 (E): C 173.652 173.652 175.660 -2.008 RESID 101 (E): CA 55.449 55.449 56.639 -1.190 RESID 101 (E): CB 31.014 31.014 30.357 0.657 RESID 101 (E): H 8.339 8.339 8.497 -0.158 RESID 102 (H): N 126.597 126.597 124.923 1.674 RESID 102 (H): HA 5.406 5.406 5.296 0.110 RESID 102 (H): C 174.479 174.479 174.884 -0.405 RESID 102 (H): CA 52.912 52.912 54.343 -1.431 RESID 102 (H): CB 33.756 33.756 31.721 2.034 RESID 102 (H): H 10.029 10.029 8.608 1.421 RESID 103 (W): N 125.616 125.616 124.318 1.298 RESID 103 (W): HA 5.031 5.031 5.456 -0.425 RESID 103 (W): C 173.236 173.236 175.034 -1.798 RESID 103 (W): CA 54.833 54.833 56.333 -1.500 RESID 103 (W): CB 29.190 29.190 32.236 -3.046 RESID 103 (W): H 9.242 9.242 9.315 -0.073 RESID 104 (V): N 114.086 114.086 119.395 -5.309 RESID 104 (V): HA 6.133 6.133 5.463 0.670 RESID 104 (V): C 173.194 173.194 174.783 -1.589 RESID 104 (V): CA 57.329 57.329 59.818 -2.489 RESID 104 (V): CB 35.443 35.443 35.003 0.440 RESID 104 (V): H 10.273 10.273 9.348 0.925 RESID 105 (Y): N 123.278 123.278 127.201 -3.923 RESID 105 (Y): HA 4.660 4.660 4.851 -0.191 RESID 105 (Y): C 172.030 172.030 176.707 -4.677 RESID 105 (Y): CA 56.722 56.722 58.050 -1.327 RESID 105 (Y): CB 40.973 40.973 39.997 0.976 RESID 105 (Y): H 9.219 9.219 9.076 0.143 RESID 106 (S): N 123.619 123.619 115.116 8.503 RESID 106 (S): HA 5.226 5.226 4.890 0.336 RESID 106 (S): C 170.291 170.291 173.246 -2.955 RESID 106 (S): CA 56.800 56.800 57.982 -1.182 RESID 106 (S): CB 61.265 61.265 64.986 -3.721 RESID 106 (S): H 7.768 7.768 8.603 -0.835 RESID 107 (I): N 120.192 120.192 125.923 -5.731 RESID 107 (I): HA 4.759 4.759 4.705 0.054 RESID 107 (I): C 171.471 171.471 173.318 -1.847 RESID 107 (I): CA 57.011 57.011 60.640 -3.629 RESID 107 (I): CB 39.759 39.759 42.044 -2.285 RESID 107 (I): H 8.942 8.942 8.922 0.020 RESID 108 (T): N 118.723 118.723 118.742 -0.019 RESID 108 (T): HA 5.017 5.017 4.898 0.119 RESID 108 (T): C 170.359 170.359 172.374 -2.015 RESID 108 (T): CA 56.686 56.686 58.661 -1.975 RESID 108 (T): CB 67.488 67.488 70.046 -2.558 RESID 108 (T): H 8.718 8.718 8.196 0.522 RESID 109 (P): HA 4.410 4.410 4.718 -0.308 RESID 109 (P): C 171.443 171.443 175.439 -3.996 RESID 109 (P): CA 59.824 59.824 62.564 -2.740 RESID 109 (P): CB 29.978 29.978 33.344 -3.366 RESID 110 (D): N 122.785 122.785 117.791 4.994 RESID 110 (D): HA 5.148 5.148 4.840 0.308 RESID 110 (D): C 174.113 174.113 175.923 -1.810 RESID 110 (D): CA 50.056 50.056 52.953 -2.897 RESID 110 (D): CB 40.689 40.689 43.248 -2.559 RESID 110 (D): H 9.061 9.061 8.102 0.959 RESID 111 (S): N 112.595 112.595 112.846 -0.251 RESID 111 (S): HA 4.432 4.432 4.683 -0.251 RESID 111 (S): CA 58.333 58.333 57.529 0.804 RESID 111 (S): CB 61.046 61.046 63.994 -2.948 RESID 111 (S): H 8.435 8.435 8.459 -0.024 RESID 112 (S): N 116.615 116.615 116.438 0.177 RESID 112 (S): HA 4.862 4.862 4.641 0.221 RESID 112 (S): C 170.519 170.519 173.178 -2.659 RESID 112 (S): CA 54.017 54.017 57.088 -3.071 RESID 112 (S): CB 62.948 62.948 64.887 -1.939 RESID 112 (S): H 8.035 8.035 8.095 -0.060 RESID 113 (W): N 120.576 120.576 120.741 -0.165 RESID 113 (W): HA 4.554 4.554 4.603 -0.049 RESID 113 (W): C 174.599 174.599 176.856 -2.257 RESID 113 (W): CA 56.882 56.882 58.303 -1.421 RESID 113 (W): CB 27.360 27.360 29.291 -1.931 RESID 113 (W): H 8.318 8.318 8.581 -0.263 RESID 114 (K): N 123.372 123.372 125.487 -2.115 RESID 114 (K): HA 4.894 4.894 4.564 0.330 RESID 114 (K): C 172.772 172.772 174.956 -2.184 RESID 114 (K): CA 52.948 52.948 55.969 -3.021 RESID 114 (K): CB 34.250 34.250 35.826 -1.576 RESID 114 (K): H 8.782 8.782 9.020 -0.238 RESID 115 (T): N 120.929 120.929 123.065 -2.136 RESID 115 (T): HA 5.226 5.226 4.707 0.519 RESID 115 (T): C 171.778 171.778 174.010 -2.232 RESID 115 (T): CA 59.671 59.671 62.333 -2.662 RESID 115 (T): CB 66.938 66.938 69.101 -2.163 RESID 115 (T): H 8.689 8.689 8.434 0.255 RESID 116 (I): N 131.929 131.929 129.516 2.413 RESID 116 (I): HA 4.184 4.184 4.199 -0.015 RESID 116 (I): C 171.012 171.012 174.865 -3.853 RESID 116 (I): CA 56.357 56.357 58.557 -2.200 RESID 116 (I): CB 34.331 34.331 35.990 -1.659 RESID 116 (I): H 9.470 9.470 8.978 0.492 RESID 117 (E): N 124.514 124.514 126.847 -2.333 RESID 117 (E): HA 4.870 4.870 4.684 0.186 RESID 117 (E): C 173.332 173.332 175.575 -2.243 RESID 117 (E): CA 51.798 51.798 55.424 -3.626 RESID 117 (E): CB 29.693 29.693 30.174 -0.481 RESID 117 (E): H 8.089 8.089 8.088 0.001 RESID 118 (I): N 125.005 125.005 124.183 0.822 RESID 118 (I): HA 4.423 4.423 4.570 -0.147 RESID 118 (I): C 171.765 171.765 173.478 -1.713 RESID 118 (I): CA 55.640 55.640 58.281 -2.641 RESID 118 (I): CB 37.429 37.429 41.010 -3.581 RESID 118 (I): H 9.322 9.322 8.581 0.741 RESID 119 (P): HA 4.837 4.837 4.760 0.077 RESID 119 (P): C 176.780 176.780 178.301 -1.521 RESID 119 (P): CA 59.404 59.404 61.769 -2.365 RESID 119 (P): CB 29.065 29.065 32.414 -3.349 RESID 120 (F): N 124.627 124.627 116.657 7.970 RESID 120 (F): HA 4.994 4.994 4.076 0.918 RESID 120 (F): C 175.402 175.402 176.881 -1.479 RESID 120 (F): CA 59.272 59.272 60.194 -0.922 RESID 120 (F): CB 35.245 35.245 37.634 -2.389 RESID 120 (F): H 8.160 8.160 7.944 0.216 RESID 121 (S): N 110.551 110.551 114.363 -3.812 RESID 121 (S): HA 4.647 4.647 4.305 0.342 RESID 121 (S): C 173.187 173.187 174.985 -1.798 RESID 121 (S): CA 57.359 57.359 59.934 -2.575 RESID 121 (S): CB 60.639 60.639 62.451 -1.812 RESID 121 (S): H 8.367 8.367 7.894 0.473 RESID 122 (S): N 117.166 117.166 116.081 1.085 RESID 122 (S): HA 4.946 4.946 4.603 0.343 RESID 122 (S): C 172.296 172.296 173.540 -1.244 RESID 122 (S): CA 57.525 57.525 59.398 -1.873 RESID 122 (S): CB 61.716 61.716 64.243 -2.527 RESID 122 (S): H 8.537 8.537 7.643 0.894 RESID 123 (F): N 119.840 119.840 117.398 2.442 RESID 123 (F): HA 4.647 4.647 4.734 -0.087 RESID 123 (F): C 173.527 173.527 173.189 0.338 RESID 123 (F): CA 58.778 58.778 56.960 1.818 RESID 123 (F): CB 38.547 38.547 39.849 -1.302 RESID 123 (F): H 7.807 7.807 7.275 0.532 RESID 124 (R): N 120.098 120.098 119.686 0.412 RESID 124 (R): HA 5.341 5.341 4.975 0.366 RESID 124 (R): C 172.631 172.631 174.803 -2.172 RESID 124 (R): CA 51.325 51.325 54.443 -3.118 RESID 124 (R): CB 30.721 30.721 34.911 -4.190 RESID 124 (R): H 9.297 9.297 8.863 0.434 RESID 125 (R): N 126.739 126.739 120.895 5.844 RESID 125 (R): HA 2.962 2.962 4.250 -1.288 RESID 125 (R): C 174.319 174.319 176.262 -1.943 RESID 125 (R): CA 55.036 55.036 56.483 -1.447 RESID 125 (R): CB 27.348 27.348 30.709 -3.361 RESID 125 (R): H 8.611 8.611 8.341 0.270 RESID 126 (R): N 126.556 126.556 124.768 1.788 RESID 126 (R): HA 3.964 3.964 4.520 -0.556 RESID 126 (R): C 174.021 174.021 175.311 -1.290 RESID 126 (R): CA 55.538 55.538 54.896 0.642 RESID 126 (R): CB 29.739 29.739 29.712 0.027 RESID 126 (R): H 7.917 7.917 8.103 -0.186 RESID 127 (L): N 124.550 124.550 124.776 -0.226 RESID 127 (L): HA 4.654 4.654 4.253 0.401 RESID 127 (L): C 175.775 175.775 177.290 -1.515 RESID 127 (L): CA 53.208 53.208 56.004 -2.796 RESID 127 (L): CB 41.378 41.378 42.338 -0.960 RESID 127 (L): H 8.817 8.817 8.406 0.411 RESID 128 (D): N 116.209 116.209 118.662 -2.453 RESID 128 (D): HA 4.549 4.549 4.440 0.109 RESID 128 (D): C 172.491 172.491 175.532 -3.041 RESID 128 (D): CA 52.492 52.492 55.541 -3.049 RESID 128 (D): CB 36.582 36.582 41.097 -4.515 RESID 128 (D): H 9.072 9.072 8.199 0.873 RESID 129 (Y): N 119.329 119.329 118.713 0.616 RESID 129 (Y): HA 4.353 4.353 4.725 -0.372 RESID 129 (Y): C 169.992 169.992 173.246 -3.254 RESID 129 (Y): CA 56.345 56.345 56.082 0.263 RESID 129 (Y): CB 38.447 38.447 38.514 -0.067 RESID 129 (Y): H 7.002 7.002 7.683 -0.681 RESID 130 (Q): N 121.469 121.469 124.343 -2.874 RESID 130 (Q): HA 3.909 3.909 4.169 -0.260 RESID 130 (Q): C 170.223 170.223 173.237 -3.014 RESID 130 (Q): CA 49.789 49.789 52.257 -2.468 RESID 130 (Q): CB 29.625 29.625 30.192 -0.567 RESID 130 (Q): H 6.288 6.288 7.779 -1.491 RESID 132 (P): HA 4.410 4.410 4.444 -0.034 RESID 132 (P): C 175.720 175.720 177.321 -1.601 RESID 132 (P): CA 62.073 62.073 64.395 -2.322 RESID 132 (P): CB 29.115 29.115 31.630 -2.515 RESID 133 (G): N 104.558 104.558 107.526 -2.968 RESID 133 (G): C 171.229 171.229 174.060 -2.831 RESID 133 (G): CA 42.515 42.515 43.736 -1.221 RESID 133 (G): H 8.298 8.298 8.377 -0.079 RESID 134 (Q): N 116.684 116.684 120.044 -3.360 RESID 134 (Q): HA 4.367 4.367 4.024 0.343 RESID 134 (Q): C 172.815 172.815 174.721 -1.906 RESID 134 (Q): CA 53.804 53.804 55.197 -1.393 RESID 134 (Q): CB 24.866 24.866 29.127 -4.261 RESID 134 (Q): H 7.273 7.273 7.491 -0.218 RESID 135 (D): N 118.688 118.688 121.289 -2.601 RESID 135 (D): HA 4.362 4.362 4.440 -0.078 RESID 135 (D): C 174.301 174.301 175.917 -1.616 RESID 135 (D): CA 51.810 51.810 54.913 -3.103 RESID 135 (D): CB 36.904 36.904 41.373 -4.470 RESID 135 (D): H 8.844 8.844 8.529 0.315 RESID 136 (M): N 114.721 114.721 123.964 -9.243 RESID 136 (M): HA 4.035 4.035 4.617 -0.582 RESID 136 (M): C 174.252 174.252 176.383 -2.131 RESID 136 (M): CA 54.461 54.461 54.761 -0.300 RESID 136 (M): CB 29.439 29.439 32.469 -3.030 RESID 136 (M): H 7.585 7.585 8.351 -0.766 RESID 137 (S): N 118.130 118.130 114.869 3.261 RESID 137 (S): HA 4.392 4.392 4.368 0.024 RESID 137 (S): C 174.811 174.811 176.181 -1.370 RESID 137 (S): CA 57.841 57.841 59.288 -1.447 RESID 137 (S): CB 62.369 62.369 63.829 -1.460 RESID 137 (S): H 9.140 9.140 8.468 0.672 RESID 138 (G): N 114.534 114.534 110.562 3.972 RESID 138 (G): C 170.903 170.903 173.659 -2.756 RESID 138 (G): CA 44.197 44.197 45.776 -1.579 RESID 138 (G): H 10.549 10.549 8.837 1.712 RESID 139 (T): N 112.564 112.564 113.060 -0.496 RESID 139 (T): HA 4.538 4.538 4.635 -0.097 RESID 139 (T): C 168.086 168.086 172.826 -4.740 RESID 139 (T): CA 57.132 57.132 60.313 -3.182 RESID 139 (T): CB 68.854 68.854 71.353 -2.498 RESID 139 (T): H 8.504 8.504 7.537 0.967 RESID 140 (L): N 129.971 129.971 125.868 4.103 RESID 140 (L): HA 3.771 3.771 4.068 -0.297 RESID 140 (L): C 172.175 172.175 175.350 -3.175 RESID 140 (L): CA 51.335 51.335 53.550 -2.215 RESID 140 (L): CB 35.872 35.872 41.834 -5.962 RESID 140 (L): H 7.900 7.900 8.039 -0.139 RESID 141 (D): N 132.200 132.200 128.662 3.538 RESID 141 (D): HA 4.704 4.704 4.733 -0.029 RESID 141 (D): C 172.137 172.137 175.397 -3.260 RESID 141 (D): CA 51.692 51.692 53.292 -1.600 RESID 141 (D): CB 38.561 38.561 42.171 -3.610 RESID 141 (D): H 9.101 9.101 9.042 0.059 RESID 142 (L): N 122.667 122.667 124.115 -1.448 RESID 142 (L): HA 3.740 3.740 3.927 -0.187 RESID 142 (L): CA 53.747 53.747 56.519 -2.772 RESID 142 (L): CB 39.898 39.898 41.938 -2.040 RESID 142 (L): H 7.799 7.799 8.481 -0.682 RESID 143 (D): N 112.789 112.789 117.128 -4.339 RESID 143 (D): HA 4.916 4.916 4.498 0.418 RESID 143 (D): C 173.547 173.547 176.912 -3.365 RESID 143 (D): CA 51.101 51.101 56.416 -5.316 RESID 143 (D): CB 37.298 37.298 40.795 -3.497 RESID 143 (D): H 8.473 8.473 8.271 0.202 RESID 144 (N): N 120.743 120.743 116.468 4.275 RESID 144 (N): HA 5.079 5.079 4.773 0.306 RESID 144 (N): C 171.278 171.278 173.613 -2.335 RESID 144 (N): CA 49.474 49.474 52.552 -3.078 RESID 144 (N): CB 38.179 38.179 39.969 -1.790 RESID 144 (N): H 7.867 7.867 7.658 0.209 RESID 145 (I): N 122.844 122.844 120.608 2.236 RESID 145 (I): HA 3.840 3.840 4.502 -0.662 RESID 145 (I): C 172.420 172.420 174.459 -2.039 RESID 145 (I): CA 57.861 57.861 59.038 -1.177 RESID 145 (I): CB 33.407 33.407 38.229 -4.822 RESID 145 (I): H 8.770 8.770 8.400 0.370 RESID 146 (D): N 125.428 125.428 126.733 -1.305 RESID 146 (D): HA 4.653 4.653 4.671 -0.018 RESID 146 (D): C 172.931 172.931 175.996 -3.065 RESID 146 (D): CA 53.352 53.352 55.432 -2.080 RESID 146 (D): CB 43.912 43.912 43.135 0.777 RESID 146 (D): H 9.355 9.355 9.161 0.194 RESID 147 (S): N 108.442 108.442 110.897 -2.455 RESID 147 (S): HA 5.054 5.054 4.794 0.260 RESID 147 (S): C 169.957 169.957 172.268 -2.311 RESID 147 (S): CA 54.584 54.584 57.397 -2.813 RESID 147 (S): CB 62.518 62.518 66.108 -3.590 RESID 147 (S): H 7.927 7.927 7.738 0.189 RESID 148 (I): N 110.150 110.150 116.899 -6.749 RESID 148 (I): HA 5.649 5.649 5.115 0.534 RESID 148 (I): C 171.932 171.932 173.466 -1.534 RESID 148 (I): CA 56.622 56.622 59.240 -2.619 RESID 148 (I): CB 38.713 38.713 41.895 -3.183 RESID 148 (I): H 8.043 8.043 7.963 0.080 RESID 149 (H): N 118.612 118.612 122.153 -3.541 RESID 149 (H): HA 6.490 6.490 5.489 1.001 RESID 149 (H): C 174.287 174.287 173.649 0.638 RESID 149 (H): CA 51.902 51.902 54.869 -2.967 RESID 149 (H): CB 33.959 33.959 35.135 -1.176 RESID 149 (H): H 9.331 9.331 9.145 0.186 RESID 150 (F): N 117.037 117.037 123.036 -5.999 RESID 150 (F): HA 5.530 5.530 4.918 0.612 RESID 150 (F): C 172.808 172.808 173.464 -0.656 RESID 150 (F): CA 56.503 56.503 56.629 -0.126 RESID 150 (F): CB 39.280 39.280 41.733 -2.453 RESID 150 (F): H 8.788 8.788 8.203 0.585 RESID 151 (M): N 119.781 119.781 124.352 -4.571 RESID 151 (M): HA 4.664 4.664 4.628 0.036 RESID 151 (M): C 170.282 170.282 173.772 -3.490 RESID 151 (M): CA 52.146 52.146 53.689 -1.543 RESID 151 (M): CB 34.947 34.947 37.179 -2.232 RESID 151 (M): H 9.761 9.761 8.230 1.531 RESID 152 (Y): N 117.149 117.149 118.993 -1.844 RESID 152 (Y): HA 4.076 4.076 4.503 -0.427 RESID 152 (Y): C 171.554 171.554 174.107 -2.553 RESID 152 (Y): CA 55.345 55.345 57.176 -1.831 RESID 152 (Y): CB 36.904 36.904 38.044 -1.140 RESID 152 (Y): H 6.275 6.275 7.970 -1.695 RESID 153 (A): N 121.523 121.523 125.016 -3.493 RESID 153 (A): HA 4.163 4.163 4.473 -0.310 RESID 153 (A): C 173.777 173.777 175.551 -1.774 RESID 153 (A): CA 49.185 49.185 52.187 -3.002 RESID 153 (A): CB 19.965 19.965 20.072 -0.107 RESID 153 (A): H 10.019 10.019 8.943 1.076 RESID 154 (N): N 114.643 114.643 115.529 -0.886 RESID 154 (N): HA 5.184 5.184 4.965 0.219 RESID 154 (N): C 173.267 173.267 173.717 -0.450 RESID 154 (N): CA 49.915 49.915 53.182 -3.267 RESID 154 (N): CB 36.713 36.713 40.560 -3.847 RESID 154 (N): H 8.141 8.141 8.022 0.119 RESID 156 (K): N 119.099 119.099 120.782 -1.683 RESID 156 (K): HA 4.738 4.738 4.220 0.518 RESID 156 (K): C 173.965 173.965 175.550 -1.585 RESID 156 (K): CA 53.872 53.872 56.419 -2.547 RESID 156 (K): CB 30.426 30.426 33.053 -2.627 RESID 156 (K): H 8.298 8.298 7.766 0.532 RESID 157 (S): N 115.584 115.584 113.758 1.826 RESID 157 (S): HA 5.055 5.055 3.802 1.253 RESID 157 (S): C 169.925 169.925 173.729 -3.804 RESID 157 (S): CA 55.617 55.617 57.722 -2.106 RESID 157 (S): CB 63.180 63.180 64.380 -1.200 RESID 157 (S): H 8.240 8.240 8.120 0.120 RESID 158 (G): N 108.219 108.219 110.330 -2.111 RESID 158 (G): C 168.322 168.322 171.558 -3.236 RESID 158 (G): CA 43.565 43.565 45.731 -2.166 RESID 158 (G): H 6.942 6.942 8.104 -1.162 RESID 159 (K): N 116.608 116.608 118.891 -2.283 RESID 159 (K): HA 5.521 5.521 5.498 0.023 RESID 159 (K): C 172.966 172.966 175.380 -2.414 RESID 159 (K): CA 53.141 53.141 55.111 -1.970 RESID 159 (K): CB 34.705 34.705 36.681 -1.976 RESID 159 (K): H 7.925 7.925 8.049 -0.124 RESID 160 (F): N 121.804 121.804 118.886 2.918 RESID 160 (F): HA 5.525 5.525 5.531 -0.006 RESID 160 (F): C 168.125 168.125 172.665 -4.540 RESID 160 (F): CA 53.315 53.315 55.848 -2.533 RESID 160 (F): CB 39.051 39.051 42.509 -3.458 RESID 160 (F): H 8.834 8.834 9.065 -0.231 RESID 161 (V): N 119.787 119.787 118.174 1.613 RESID 161 (V): HA 5.378 5.378 4.901 0.477 RESID 161 (V): C 170.736 170.736 173.463 -2.727 RESID 161 (V): CA 56.656 56.656 59.760 -3.104 RESID 161 (V): CB 31.937 31.937 35.606 -3.669 RESID 161 (V): H 9.277 9.277 8.741 0.536 RESID 162 (V): N 121.357 121.357 124.756 -3.399 RESID 162 (V): HA 5.967 5.967 5.354 0.613 RESID 162 (V): C 170.928 170.928 174.257 -3.329 RESID 162 (V): CA 55.686 55.686 60.043 -4.357 RESID 162 (V): CB 33.842 33.842 35.639 -1.798 RESID 162 (V): H 8.453 8.453 8.836 -0.383 RESID 163 (D): N 119.088 119.088 122.051 -2.963 RESID 163 (D): HA 5.579 5.579 5.287 0.292 RESID 163 (D): C 172.563 172.563 174.719 -2.156 RESID 163 (D): CA 49.482 49.482 52.219 -2.737 RESID 163 (D): CB 42.463 42.463 44.841 -2.378 RESID 163 (D): H 9.233 9.233 8.504 0.729 RESID 164 (N): N 117.316 117.316 116.542 0.774 RESID 164 (N): HA 4.649 4.649 4.439 0.210 RESID 164 (N): C 170.940 170.940 174.909 -3.969 RESID 164 (N): CA 52.672 52.672 54.629 -1.956 RESID 164 (N): CB 35.395 35.395 37.001 -1.606 RESID 164 (N): H 9.864 9.864 8.993 0.871 RESID 165 (I): N 118.660 118.660 120.231 -1.571 RESID 165 (I): HA 5.439 5.439 4.540 0.899 RESID 165 (I): C 173.336 173.336 175.175 -1.839 RESID 165 (I): CA 59.155 59.155 61.945 -2.790 RESID 165 (I): CB 35.187 35.187 36.907 -1.720 RESID 165 (I): H 8.716 8.716 7.751 0.965 RESID 166 (K): N 127.896 127.896 125.933 1.963 RESID 166 (K): HA 5.178 5.178 5.196 -0.018 RESID 166 (K): C 170.453 170.453 174.275 -3.822 RESID 166 (K): CA 52.524 52.524 53.633 -1.109 RESID 166 (K): CB 35.246 35.246 36.994 -1.748 RESID 166 (K): H 9.921 9.921 9.202 0.719 RESID 167 (L): N 120.747 120.747 119.039 1.708 RESID 167 (L): HA 4.836 4.836 5.106 -0.270 RESID 167 (L): C 173.703 173.703 175.320 -1.617 RESID 167 (L): CA 50.579 50.579 52.986 -2.407 RESID 167 (L): CB 40.711 40.711 45.073 -4.362 RESID 167 (L): H 8.552 8.552 8.483 0.069 RESID 168 (I): N 116.914 116.914 118.712 -1.798 RESID 168 (I): HA 4.989 4.989 4.468 0.521 RESID 168 (I): C 173.923 173.923 176.020 -2.097 RESID 168 (I): CA 57.376 57.376 58.996 -1.620 RESID 168 (I): CB 38.938 38.938 41.715 -2.777 RESID 168 (I): H 8.523 8.523 8.878 -0.355 RESID 169 (G): N 114.527 114.527 111.109 3.418 RESID 169 (G): C 169.252 169.252 173.774 -4.522 RESID 169 (G): CA 42.925 42.925 44.672 -1.747 RESID 169 (G): H 8.942 8.942 9.128 -0.186 RESID 170 (A): N 123.678 123.678 122.775 0.903 RESID 170 (A): HA 4.424 4.424 4.366 0.058 RESID 170 (A): C 174.985 174.985 176.896 -1.911 RESID 170 (A): CA 49.344 49.344 52.125 -2.781 RESID 170 (A): CB 17.087 17.087 19.610 -2.523 RESID 170 (A): H 8.321 8.321 7.859 0.462 RESID 171 (L): N 122.139 122.139 117.811 4.328 RESID 171 (L): HA 4.405 4.405 4.593 -0.188 RESID 171 (L): C 174.478 174.478 175.847 -1.369 RESID 171 (L): CA 52.634 52.634 53.934 -1.300 RESID 171 (L): CB 40.111 40.111 41.232 -1.121 RESID 171 (L): H 8.182 8.182 8.206 -0.024 N HA C CA CB H RESID 3 (S): -2.832 ----- -1.923 ----- ----- -0.365 RESID 6 (G): 2.536 ----- -2.750 -1.434 ----- 0.262 RESID 7 (E): -0.360 0.578 -1.606 -2.581 -1.515 0.149 RESID 8 (K): 1.935 -0.044 -2.953 -2.509 -1.567 0.472 RESID 9 (M): 2.611 0.255 -2.836 -2.578 -4.678 0.204 RESID 10 (L): 3.725 0.056 -2.175 -2.682 -3.007 0.784 RESID 11 (D): -2.063 -0.099 -3.284 0.638 -3.322 0.438 RESID 12 (D): 3.982 0.124 -1.694 -2.606 -3.488 -0.524 RESID 13 (F): 3.104 0.202 -3.399 -1.105 -4.137 0.932 RESID 14 (E): -5.383 0.595 -2.919 -5.874 -5.061 0.027 RESID 15 (G): 2.362 ----- -2.949 -3.080 ----- 0.145 RESID 16 (V): 0.639 0.150 -2.673 -3.023 -2.742 0.087 RESID 17 (L): -1.984 0.225 -1.899 -2.700 -3.738 -0.001 RESID 18 (N): 5.038 0.124 -2.202 -1.325 -1.524 0.882 RESID 19 (W): -0.160 -0.744 -1.698 -0.872 -5.553 -0.672 RESID 20 (G): 3.395 ----- -0.645 -4.266 ----- 0.784 RESID 21 (S): -0.084 0.724 -2.751 -1.430 -3.015 0.613 RESID 22 (Y): -1.307 0.302 -2.255 -3.583 -2.827 0.284 RESID 23 (S): -5.066 -0.119 -3.353 -1.406 -4.052 0.172 RESID 24 (G): -2.642 ----- -4.148 -2.598 ----- -0.418 RESID 25 (E): -5.043 -0.539 -2.624 -1.754 -4.594 1.592 RESID 26 (G): -5.731 ----- -2.668 -2.869 ----- -0.248 RESID 27 (A): -0.439 0.295 -1.871 -2.197 -3.371 -0.556 RESID 28 (K): -2.081 0.206 -3.023 -3.797 -2.465 -0.187 RESID 29 (V): -5.447 0.020 -4.607 -2.607 -4.030 -0.196 RESID 30 (S): -1.105 0.192 -2.580 -3.327 -2.029 -0.159 RESID 31 (T): -0.133 0.427 -2.472 -4.035 -1.352 0.294 RESID 32 (K): -1.710 0.101 -3.290 -2.038 -2.496 -0.209 RESID 33 (I): 1.492 0.646 -1.922 -2.969 -5.197 0.243 RESID 34 (V): -1.408 0.285 -2.047 -2.552 -1.324 0.343 RESID 35 (S): -2.008 0.093 ----- -0.994 -2.447 -0.160 RESID 36 (G): 2.313 ----- -2.776 -3.155 ----- 1.611 RESID 37 (K): 11.895 -0.366 -1.804 -2.560 -3.111 1.036 RESID 38 (T): -1.540 0.029 -2.174 -4.472 -2.829 -0.016 RESID 40 (N): 7.506 0.442 -1.215 -1.636 -3.031 2.069 RESID 41 (G): 4.329 ----- -6.357 -2.001 ----- 0.922 RESID 42 (M): -0.306 -0.045 -2.379 -1.602 -1.534 -0.680 RESID 43 (E): 0.247 0.030 -1.529 -2.779 -2.596 0.570 RESID 44 (V): 5.156 -0.353 -1.312 -1.002 -5.242 0.207 RESID 45 (S): -2.873 0.003 -1.905 -2.771 -3.324 -0.296 RESID 46 (Y): -0.217 -0.146 -1.750 -3.629 -3.813 -0.543 RESID 47 (T): -0.874 0.729 -2.156 -3.549 -0.769 0.180 RESID 48 (G): -0.372 ----- -1.334 -0.951 ----- -0.325 RESID 49 (T): -1.762 0.482 -2.623 -2.401 -2.856 1.298 RESID 51 (D): -0.330 0.060 -3.246 -1.581 -2.841 0.512 RESID 52 (G): -1.063 ----- -2.800 -1.712 ----- -0.221 RESID 53 (Y): -1.379 -0.657 -3.618 -4.881 -1.421 -0.832 RESID 54 (W): -6.246 -0.408 -3.823 -3.409 -2.344 -1.570 RESID 55 (G): 2.568 ----- -3.435 -2.054 ----- 0.273 RESID 56 (T): -1.752 1.016 -2.036 -3.976 -1.656 1.235 RESID 57 (V): -2.134 0.928 -4.626 -4.742 -2.182 0.187 RESID 58 (Y): 3.033 0.236 -1.976 -2.244 -4.190 -0.142 RESID 59 (S): -2.018 -0.190 -2.674 -1.974 -2.552 -0.165 RESID 60 (L): 1.811 0.329 -1.964 -3.433 -1.263 0.652 RESID 61 (P): ----- 0.232 -2.654 -2.764 -2.982 ----- RESID 62 (D): -0.838 0.045 -2.950 -3.202 -3.208 -0.720 RESID 63 (G): 3.800 ----- -2.114 -2.371 ----- -0.137 RESID 64 (D): -5.650 0.217 -1.981 -2.225 -3.507 -0.328 RESID 65 (W): 8.035 0.450 -3.759 -3.338 -1.204 1.425 RESID 66 (S): -1.447 -0.147 ----- -1.126 -1.555 0.655 RESID 70 (K): 1.192 -0.433 -4.558 -4.173 -2.038 0.262 RESID 71 (I): -1.902 0.556 -4.931 -4.187 -1.522 -0.754 RESID 72 (S): 3.175 0.892 -2.385 -3.910 -0.764 0.474 RESID 73 (F): -2.967 -0.328 -3.004 -1.712 -3.039 0.320 RESID 74 (D): -1.480 0.484 -1.025 -2.643 -2.188 0.251 RESID 75 (I): -4.401 1.063 -1.712 -1.965 -0.068 1.616 RESID 76 (K): -2.176 -0.097 -2.403 -0.488 -2.756 -0.046 RESID 77 (S): 2.656 0.382 -2.927 -4.022 -1.689 0.650 RESID 78 (V): 0.191 -0.104 -2.757 -1.616 -3.287 -0.512 RESID 79 (D): 0.241 0.022 -0.725 -3.637 -3.202 0.002 RESID 80 (G): 0.475 ----- -1.784 -2.230 ----- 0.266 RESID 81 (S): -0.750 0.406 -4.333 -3.551 -2.123 -0.015 RESID 82 (A): 0.707 0.710 -3.699 -2.687 -1.403 -0.136 RESID 83 (N): 1.111 0.467 -3.911 -2.189 -0.054 0.342 RESID 84 (E): 7.596 0.226 -4.465 -2.406 -1.714 -0.424 RESID 85 (I): -0.961 0.005 -2.088 -0.932 -1.834 0.090 RESID 86 (R): -3.851 0.646 -3.179 -1.095 0.406 1.009 RESID 87 (F): -0.309 1.080 ----- -5.546 0.566 0.274 RESID 88 (M): 6.699 0.085 -3.617 -3.170 -0.116 -0.185 RESID 89 (I): -0.087 -0.319 -3.513 -0.342 -0.795 -0.254 RESID 90 (A): -1.422 0.386 -0.883 -3.083 -2.239 -0.440 RESID 91 (E): -4.275 0.194 -2.859 -3.273 -1.515 -0.210 RESID 92 (K): -1.973 0.095 -2.194 -2.181 -2.428 -0.194 RESID 93 (S): -3.465 -0.338 -1.774 -4.163 -1.964 -0.722 RESID 94 (I): -3.425 0.328 -2.095 -2.636 -1.918 0.071 RESID 95 (N): -1.026 0.242 -2.032 -3.348 -2.211 0.258 RESID 96 (G): -1.624 ----- -3.200 -2.366 ----- -0.157 RESID 97 (V): -2.227 0.033 -2.634 -2.016 -2.136 0.383 RESID 98 (G): -0.726 ----- -3.576 -2.872 ----- 0.208 RESID 99 (D): -4.768 -0.173 -3.311 -3.272 -3.243 0.470 RESID 100 (G): 2.486 ----- -5.200 -3.975 ----- -0.176 RESID 101 (E): -0.963 0.639 -2.008 -1.190 0.657 -0.158 RESID 102 (H): 1.674 0.110 -0.405 -1.431 2.034 1.421 RESID 103 (W): 1.298 -0.425 -1.798 -1.500 -3.046 -0.073 RESID 104 (V): -5.309 0.670 -1.589 -2.489 0.440 0.925 RESID 105 (Y): -3.923 -0.191 -4.677 -1.327 0.976 0.143 RESID 106 (S): 8.503 0.336 -2.955 -1.182 -3.721 -0.835 RESID 107 (I): -5.731 0.054 -1.847 -3.629 -2.285 0.020 RESID 108 (T): -0.019 0.119 -2.015 -1.975 -2.558 0.522 RESID 109 (P): ----- -0.308 -3.996 -2.740 -3.366 ----- RESID 110 (D): 4.994 0.308 -1.810 -2.897 -2.559 0.959 RESID 111 (S): -0.251 -0.251 ----- 0.804 -2.948 -0.024 RESID 112 (S): 0.177 0.221 -2.659 -3.071 -1.939 -0.060 RESID 113 (W): -0.165 -0.049 -2.257 -1.421 -1.931 -0.263 RESID 114 (K): -2.115 0.330 -2.184 -3.021 -1.576 -0.238 RESID 115 (T): -2.136 0.519 -2.232 -2.662 -2.163 0.255 RESID 116 (I): 2.413 -0.015 -3.853 -2.200 -1.659 0.492 RESID 117 (E): -2.333 0.186 -2.243 -3.626 -0.481 0.001 RESID 118 (I): 0.822 -0.147 -1.713 -2.641 -3.581 0.741 RESID 119 (P): ----- 0.077 -1.521 -2.365 -3.349 ----- RESID 120 (F): 7.970 0.918 -1.479 -0.922 -2.389 0.216 RESID 121 (S): -3.812 0.342 -1.798 -2.575 -1.812 0.473 RESID 122 (S): 1.085 0.343 -1.244 -1.873 -2.527 0.894 RESID 123 (F): 2.442 -0.087 0.338 1.818 -1.302 0.532 RESID 124 (R): 0.412 0.366 -2.172 -3.118 -4.190 0.434 RESID 125 (R): 5.844 -1.288 -1.943 -1.447 -3.361 0.270 RESID 126 (R): 1.788 -0.556 -1.290 0.642 0.027 -0.186 RESID 127 (L): -0.226 0.401 -1.515 -2.796 -0.960 0.411 RESID 128 (D): -2.453 0.109 -3.041 -3.049 -4.515 0.873 RESID 129 (Y): 0.616 -0.372 -3.254 0.263 -0.067 -0.681 RESID 130 (Q): -2.874 -0.260 -3.014 -2.468 -0.567 -1.491 RESID 132 (P): ----- -0.034 -1.601 -2.322 -2.515 ----- RESID 133 (G): -2.968 ----- -2.831 -1.221 ----- -0.079 RESID 134 (Q): -3.360 0.343 -1.906 -1.393 -4.261 -0.218 RESID 135 (D): -2.601 -0.078 -1.616 -3.103 -4.470 0.315 RESID 136 (M): -9.243 -0.582 -2.131 -0.300 -3.030 -0.766 RESID 137 (S): 3.261 0.024 -1.370 -1.447 -1.460 0.672 RESID 138 (G): 3.972 ----- -2.756 -1.579 ----- 1.712 RESID 139 (T): -0.496 -0.097 -4.740 -3.182 -2.498 0.967 RESID 140 (L): 4.103 -0.297 -3.175 -2.215 -5.962 -0.139 RESID 141 (D): 3.538 -0.029 -3.260 -1.600 -3.610 0.059 RESID 142 (L): -1.448 -0.187 ----- -2.772 -2.040 -0.682 RESID 143 (D): -4.339 0.418 -3.365 -5.316 -3.497 0.202 RESID 144 (N): 4.275 0.306 -2.335 -3.078 -1.790 0.209 RESID 145 (I): 2.236 -0.662 -2.039 -1.177 -4.822 0.370 RESID 146 (D): -1.305 -0.018 -3.065 -2.080 0.777 0.194 RESID 147 (S): -2.455 0.260 -2.311 -2.813 -3.590 0.189 RESID 148 (I): -6.749 0.534 -1.534 -2.619 -3.183 0.080 RESID 149 (H): -3.541 1.001 0.638 -2.967 -1.176 0.186 RESID 150 (F): -5.999 0.612 -0.656 -0.126 -2.453 0.585 RESID 151 (M): -4.571 0.036 -3.490 -1.543 -2.232 1.531 RESID 152 (Y): -1.844 -0.427 -2.553 -1.831 -1.140 -1.695 RESID 153 (A): -3.493 -0.310 -1.774 -3.002 -0.107 1.076 RESID 154 (N): -0.886 0.219 -0.450 -3.267 -3.847 0.119 RESID 156 (K): -1.683 0.518 -1.585 -2.547 -2.627 0.532 RESID 157 (S): 1.826 1.253 -3.804 -2.106 -1.200 0.120 RESID 158 (G): -2.111 ----- -3.236 -2.166 ----- -1.162 RESID 159 (K): -2.283 0.023 -2.414 -1.970 -1.976 -0.124 RESID 160 (F): 2.918 -0.006 -4.540 -2.533 -3.458 -0.231 RESID 161 (V): 1.613 0.477 -2.727 -3.104 -3.669 0.536 RESID 162 (V): -3.399 0.613 -3.329 -4.357 -1.798 -0.383 RESID 163 (D): -2.963 0.292 -2.156 -2.737 -2.378 0.729 RESID 164 (N): 0.774 0.210 -3.969 -1.956 -1.606 0.871 RESID 165 (I): -1.571 0.899 -1.839 -2.790 -1.720 0.965 RESID 166 (K): 1.963 -0.018 -3.822 -1.109 -1.748 0.719 RESID 167 (L): 1.708 -0.270 -1.617 -2.407 -4.362 0.069 RESID 168 (I): -1.798 0.521 -2.097 -1.620 -2.777 -0.355 RESID 169 (G): 3.418 ----- -4.522 -1.747 ----- -0.186 RESID 170 (A): 0.903 0.058 -1.911 -2.781 -2.523 0.462 RESID 171 (L): 4.328 -0.188 -1.369 -1.300 -1.121 -0.024 DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 157 Average Difference: 0.262 +/- 3.391 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 179 Average Difference: -0.133 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 2.757 ppm Count: 156 Average Difference: 2.538 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 2.683 ppm Count: 160 Average Difference: 2.407 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 2.732 ppm Count: 141 Average Difference: 2.339 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 157 Average Difference: -0.183 +/- 0.626 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 123.916 -4.868 RESID 2 (A): HA 4.284 4.284 4.711 -0.427 RESID 2 (A): C 174.144 174.144 176.885 -2.741 RESID 2 (A): CA 48.383 48.383 51.432 -3.050 RESID 2 (A): CB 19.829 19.829 20.371 -0.542 RESID 2 (A): H 9.577 9.577 8.064 1.513 RESID 3 (S): N 114.278 114.278 117.120 -2.842 RESID 3 (S): C 173.040 173.040 174.831 -1.791 RESID 3 (S): H 8.152 8.152 8.527 -0.375 RESID 6 (G): N 112.362 112.362 108.550 3.812 RESID 6 (G): C 170.686 170.686 173.303 -2.617 RESID 6 (G): CA 43.313 43.313 46.146 -2.833 RESID 6 (G): H 8.750 8.750 8.374 0.376 RESID 7 (E): N 117.722 117.722 117.441 0.281 RESID 7 (E): HA 5.429 5.429 5.224 0.205 RESID 7 (E): C 172.744 172.744 174.393 -1.649 RESID 7 (E): CA 52.248 52.248 54.990 -2.742 RESID 7 (E): CB 31.170 31.170 33.645 -2.475 RESID 7 (E): H 8.078 8.078 7.714 0.364 RESID 8 (K): N 122.832 122.832 119.929 2.903 RESID 8 (K): HA 4.539 4.539 4.508 0.031 RESID 8 (K): C 171.963 171.963 174.123 -2.160 RESID 8 (K): CA 52.565 52.565 54.918 -2.353 RESID 8 (K): CB 33.185 33.185 35.912 -2.727 RESID 8 (K): H 8.434 8.434 8.544 -0.110 RESID 9 (M): N 128.562 128.562 123.553 5.009 RESID 9 (M): HA 4.536 4.536 4.362 0.174 RESID 9 (M): C 172.911 172.911 174.790 -1.879 RESID 9 (M): CA 53.012 53.012 55.804 -2.792 RESID 9 (M): CB 28.376 28.376 33.081 -4.705 RESID 9 (M): H 8.984 8.984 8.584 0.400 RESID 10 (L): N 129.881 129.881 124.849 5.032 RESID 10 (L): HA 4.664 4.664 4.455 0.209 RESID 10 (L): C 174.887 174.887 176.909 -2.022 RESID 10 (L): CA 53.213 53.213 54.830 -1.617 RESID 10 (L): CB 40.399 40.399 43.229 -2.830 RESID 10 (L): H 9.751 9.751 8.604 1.147 RESID 11 (D): N 115.516 115.516 117.664 -2.148 RESID 11 (D): HA 4.723 4.723 4.696 0.027 RESID 11 (D): C 170.836 170.836 174.156 -3.320 RESID 11 (D): CA 53.583 53.583 53.835 -0.252 RESID 11 (D): CB 40.219 40.219 44.026 -3.807 RESID 11 (D): H 8.110 8.110 7.746 0.364 RESID 12 (D): N 124.144 124.144 124.616 -0.472 RESID 12 (D): HA 4.851 4.851 4.625 0.226 RESID 12 (D): C 175.055 175.055 176.063 -1.008 RESID 12 (D): CA 50.310 50.310 51.814 -1.504 RESID 12 (D): CB 38.195 38.195 40.753 -2.558 RESID 12 (D): H 8.053 8.053 8.605 -0.552 RESID 13 (F): N 117.584 117.584 115.215 2.369 RESID 13 (F): HA 4.272 4.272 4.363 -0.091 RESID 13 (F): C 171.960 171.960 175.340 -3.380 RESID 13 (F): CA 58.913 58.913 58.950 -0.037 RESID 13 (F): CB 32.175 32.175 36.521 -4.346 RESID 13 (F): H 9.327 9.327 7.977 1.350 RESID 14 (E): N 113.122 113.122 117.031 -3.909 RESID 14 (E): HA 5.049 5.049 4.595 0.454 RESID 14 (E): C 175.300 175.300 177.536 -2.236 RESID 14 (E): CA 51.981 51.981 57.138 -5.157 RESID 14 (E): CB 24.994 24.994 29.919 -4.925 RESID 14 (E): H 8.165 8.165 8.436 -0.271 RESID 15 (G): N 110.108 110.108 109.058 1.050 RESID 15 (G): C 171.609 171.609 174.354 -2.745 RESID 15 (G): CA 41.854 41.854 44.773 -2.919 RESID 15 (G): H 8.117 8.117 8.027 0.090 RESID 16 (V): N 121.792 121.792 121.494 0.298 RESID 16 (V): HA 4.271 4.271 4.231 0.040 RESID 16 (V): C 173.203 173.203 176.132 -2.929 RESID 16 (V): CA 59.283 59.283 62.124 -2.841 RESID 16 (V): CB 30.201 30.201 33.300 -3.099 RESID 16 (V): H 8.190 8.190 8.127 0.063 RESID 17 (L): N 124.682 124.682 128.186 -3.504 RESID 17 (L): HA 4.898 4.898 4.444 0.454 RESID 17 (L): C 174.685 174.685 176.974 -2.289 RESID 17 (L): CA 52.798 52.798 55.280 -2.482 RESID 17 (L): CB 39.136 39.136 41.620 -2.484 RESID 17 (L): H 8.500 8.500 8.670 -0.170 RESID 18 (N): N 127.589 127.589 121.982 5.607 RESID 18 (N): HA 5.147 5.147 4.734 0.413 RESID 18 (N): C 171.583 171.583 175.322 -3.739 RESID 18 (N): CA 50.977 50.977 52.919 -1.942 RESID 18 (N): CB 37.143 37.143 38.888 -1.744 RESID 18 (N): H 9.956 9.956 8.151 1.805 RESID 19 (W): N 119.913 119.913 120.887 -0.974 RESID 19 (W): HA 5.058 5.058 4.962 0.096 RESID 19 (W): C 174.918 174.918 176.984 -2.066 RESID 19 (W): CA 55.376 55.376 57.033 -1.657 RESID 19 (W): CB 27.400 27.400 30.118 -2.718 RESID 19 (W): H 7.057 7.057 7.960 -0.903 RESID 20 (G): N 112.934 112.934 111.198 1.736 RESID 20 (G): C 171.436 171.436 173.842 -2.406 RESID 20 (G): CA 40.940 40.940 44.342 -3.402 RESID 20 (G): H 9.622 9.622 8.911 0.711 RESID 21 (S): N 114.752 114.752 123.337 -8.585 RESID 21 (S): HA 5.686 5.686 5.398 0.288 RESID 21 (S): C 170.314 170.314 174.320 -4.006 RESID 21 (S): CA 55.911 55.911 58.997 -3.086 RESID 21 (S): CB 64.070 64.070 64.324 -0.254 RESID 21 (S): H 8.899 8.899 8.630 0.269 RESID 22 (Y): N 118.001 118.001 121.789 -3.788 RESID 22 (Y): HA 5.300 5.300 5.028 0.272 RESID 22 (Y): C 170.760 170.760 172.880 -2.120 RESID 22 (Y): CA 53.650 53.650 56.735 -3.085 RESID 22 (Y): CB 37.824 37.824 40.247 -2.423 RESID 22 (Y): H 8.807 8.807 9.094 -0.287 RESID 23 (S): N 109.826 109.826 115.631 -5.805 RESID 23 (S): HA 4.912 4.912 5.572 -0.660 RESID 23 (S): C 169.918 169.918 173.711 -3.793 RESID 23 (S): CA 55.664 55.664 56.906 -1.242 RESID 23 (S): CB 62.361 62.361 66.469 -4.109 RESID 23 (S): H 8.435 8.435 8.287 0.148 RESID 24 (G): N 103.788 103.788 108.785 -4.997 RESID 24 (G): C 170.240 170.240 175.153 -4.913 RESID 24 (G): CA 42.767 42.767 44.267 -1.500 RESID 24 (G): H 7.339 7.339 8.868 -1.529 RESID 25 (E): N 116.420 116.420 119.924 -3.504 RESID 25 (E): HA 4.109 4.109 4.216 -0.107 RESID 25 (E): C 173.683 173.683 177.397 -3.714 RESID 25 (E): CA 53.687 53.687 57.982 -4.295 RESID 25 (E): CB 25.146 25.146 29.659 -4.513 RESID 25 (E): H 8.962 8.962 8.671 0.291 RESID 26 (G): N 106.660 106.660 104.553 2.107 RESID 26 (G): C 171.638 171.638 173.336 -1.698 RESID 26 (G): CA 43.173 43.173 44.949 -1.776 RESID 26 (G): H 8.483 8.483 8.207 0.276 RESID 27 (A): N 123.407 123.407 124.494 -1.087 RESID 27 (A): HA 4.647 4.647 4.253 0.394 RESID 27 (A): C 174.232 174.232 176.166 -1.934 RESID 27 (A): CA 49.563 49.563 51.805 -2.242 RESID 27 (A): CB 17.538 17.538 19.625 -2.087 RESID 27 (A): H 7.182 7.182 7.930 -0.748 RESID 28 (K): N 117.590 117.590 119.131 -1.541 RESID 28 (K): HA 4.892 4.892 4.816 0.076 RESID 28 (K): C 171.365 171.365 175.121 -3.756 RESID 28 (K): CA 52.419 52.419 54.165 -1.746 RESID 28 (K): CB 34.544 34.544 36.438 -1.894 RESID 28 (K): H 8.650 8.650 8.424 0.226 RESID 29 (V): N 118.148 118.148 116.845 1.303 RESID 29 (V): HA 5.241 5.241 5.258 -0.017 RESID 29 (V): C 169.809 169.809 175.172 -5.363 RESID 29 (V): CA 57.083 57.083 59.835 -2.752 RESID 29 (V): CB 31.475 31.475 35.423 -3.948 RESID 29 (V): H 8.327 8.327 8.372 -0.045 RESID 30 (S): N 120.964 120.964 118.809 2.155 RESID 30 (S): HA 4.993 4.993 4.871 0.122 RESID 30 (S): C 170.354 170.354 173.470 -3.116 RESID 30 (S): CA 54.438 54.438 57.605 -3.167 RESID 30 (S): CB 63.262 63.262 65.885 -2.623 RESID 30 (S): H 8.797 8.797 8.412 0.385 RESID 31 (T): N 112.970 112.970 118.838 -5.868 RESID 31 (T): HA 5.618 5.618 5.333 0.285 RESID 31 (T): C 171.857 171.857 174.077 -2.220 RESID 31 (T): CA 56.212 56.212 60.828 -4.616 RESID 31 (T): CB 69.719 69.719 71.058 -1.339 RESID 31 (T): H 8.384 8.384 8.341 0.043 RESID 32 (K): N 119.710 119.710 124.068 -4.358 RESID 32 (K): HA 4.726 4.726 4.673 0.053 RESID 32 (K): C 171.734 171.734 174.232 -2.498 RESID 32 (K): CA 52.973 52.973 54.539 -1.566 RESID 32 (K): CB 34.094 34.094 34.982 -0.888 RESID 32 (K): H 8.530 8.530 9.072 -0.542 RESID 33 (I): N 124.276 124.276 122.070 2.206 RESID 33 (I): HA 4.974 4.974 4.532 0.442 RESID 33 (I): C 173.578 173.578 176.529 -2.951 RESID 33 (I): CA 57.439 57.439 61.652 -4.213 RESID 33 (I): CB 33.463 33.463 38.312 -4.849 RESID 33 (I): H 8.669 8.669 8.537 0.132 RESID 34 (V): N 121.698 121.698 121.952 -0.254 RESID 34 (V): HA 4.867 4.867 4.718 0.149 RESID 34 (V): C 172.702 172.702 174.915 -2.213 RESID 34 (V): CA 56.659 56.659 59.775 -3.116 RESID 34 (V): CB 33.909 33.909 34.380 -0.471 RESID 34 (V): H 8.463 8.463 8.575 -0.112 RESID 35 (S): N 115.704 115.704 115.296 0.408 RESID 35 (S): HA 4.590 4.590 4.596 -0.006 RESID 35 (S): CA 58.345 58.345 59.205 -0.860 RESID 35 (S): CB 60.619 60.619 63.733 -3.114 RESID 35 (S): H 8.271 8.271 8.464 -0.193 RESID 36 (G): N 113.970 113.970 110.176 3.794 RESID 36 (G): C 170.257 170.257 172.922 -2.665 RESID 36 (G): CA 40.698 40.698 44.450 -3.752 RESID 36 (G): H 9.267 9.267 8.469 0.798 RESID 37 (K): N 129.227 129.227 119.107 10.120 RESID 37 (K): HA 3.355 3.355 4.217 -0.862 RESID 37 (K): C 174.912 174.912 176.849 -1.937 RESID 37 (K): CA 55.555 55.555 58.213 -2.658 RESID 37 (K): CB 29.409 29.409 32.527 -3.118 RESID 37 (K): H 8.484 8.484 8.407 0.077 RESID 38 (T): N 109.924 109.924 111.394 -1.470 RESID 38 (T): HA 4.398 4.398 4.544 -0.146 RESID 38 (T): C 171.818 171.818 173.952 -2.134 RESID 38 (T): CA 57.223 57.223 60.901 -3.678 RESID 38 (T): CB 67.805 67.805 69.601 -1.796 RESID 38 (T): H 7.549 7.549 8.122 -0.573 RESID 40 (N): N 129.674 129.674 123.167 6.507 RESID 40 (N): HA 5.523 5.523 4.724 0.799 RESID 40 (N): C 173.717 173.717 174.845 -1.128 RESID 40 (N): CA 50.322 50.322 52.525 -2.203 RESID 40 (N): CB 38.188 38.188 40.170 -1.982 RESID 40 (N): H 10.958 10.958 8.640 2.318 RESID 41 (G): N 111.261 111.261 106.512 4.749 RESID 41 (G): C 166.652 166.652 172.083 -5.431 RESID 41 (G): CA 41.711 41.711 43.189 -1.478 RESID 41 (G): H 9.674 9.674 8.732 0.942 RESID 42 (M): N 119.165 119.165 118.972 0.193 RESID 42 (M): HA 4.849 4.849 5.065 -0.216 RESID 42 (M): C 171.154 171.154 173.359 -2.205 RESID 42 (M): CA 51.503 51.503 54.203 -2.700 RESID 42 (M): CB 33.293 33.293 36.302 -3.009 RESID 42 (M): H 7.550 7.550 7.786 -0.236 RESID 43 (E): N 128.221 128.221 125.832 2.389 RESID 43 (E): HA 4.866 4.866 5.363 -0.497 RESID 43 (E): C 172.612 172.612 174.013 -1.401 RESID 43 (E): CA 51.679 51.679 54.102 -2.423 RESID 43 (E): CB 30.396 30.396 34.228 -3.832 RESID 43 (E): H 9.355 9.355 9.053 0.302 RESID 44 (V): N 131.011 131.011 124.471 6.540 RESID 44 (V): HA 4.362 4.362 5.055 -0.693 RESID 44 (V): C 171.752 171.752 173.240 -1.488 RESID 44 (V): CA 58.335 58.335 60.144 -1.809 RESID 44 (V): CB 28.950 28.950 36.425 -7.476 RESID 44 (V): H 9.002 9.002 8.906 0.096 RESID 45 (S): N 120.764 120.764 122.490 -1.726 RESID 45 (S): HA 4.975 4.975 5.239 -0.264 RESID 45 (S): C 170.500 170.500 173.040 -2.540 RESID 45 (S): CA 53.547 53.547 56.551 -3.004 RESID 45 (S): CB 61.650 61.650 64.584 -2.934 RESID 45 (S): H 8.511 8.511 8.508 0.003 RESID 46 (Y): N 123.478 123.478 128.371 -4.893 RESID 46 (Y): HA 5.275 5.275 5.001 0.274 RESID 46 (Y): C 171.644 171.644 175.387 -3.743 RESID 46 (Y): CA 52.235 52.235 57.493 -5.258 RESID 46 (Y): CB 37.465 37.465 39.981 -2.516 RESID 46 (Y): H 8.511 8.511 9.297 -0.786 RESID 47 (T): N 118.641 118.641 122.168 -3.527 RESID 47 (T): HA 4.793 4.793 4.728 0.065 RESID 47 (T): C 171.614 171.614 173.724 -2.110 RESID 47 (T): CA 58.267 58.267 61.858 -3.591 RESID 47 (T): CB 68.820 68.820 69.138 -0.318 RESID 47 (T): H 8.935 8.935 8.464 0.471 RESID 48 (G): N 112.467 112.467 114.112 -1.645 RESID 48 (G): C 170.521 170.521 172.362 -1.841 RESID 48 (G): CA 42.076 42.076 43.401 -1.325 RESID 48 (G): H 7.723 7.723 7.801 -0.078 RESID 49 (T): N 106.823 106.823 109.972 -3.149 RESID 49 (T): HA 4.913 4.913 4.288 0.625 RESID 49 (T): C 172.529 172.529 175.370 -2.841 RESID 49 (T): CA 57.385 57.385 60.176 -2.791 RESID 49 (T): CB 69.609 69.609 71.164 -1.555 RESID 49 (T): H 8.019 8.019 6.623 1.396 RESID 51 (D): N 118.095 118.095 119.532 -1.437 RESID 51 (D): HA 5.004 5.004 4.762 0.242 RESID 51 (D): C 172.913 172.913 175.731 -2.818 RESID 51 (D): CA 52.245 52.245 53.861 -1.616 RESID 51 (D): CB 38.770 38.770 42.135 -3.365 RESID 51 (D): H 8.613 8.613 8.042 0.571 RESID 52 (G): N 107.075 107.075 108.835 -1.760 RESID 52 (G): C 169.748 169.748 172.661 -2.913 RESID 52 (G): CA 42.906 42.906 44.665 -1.759 RESID 52 (G): H 7.651 7.651 7.357 0.294 RESID 53 (Y): N 112.556 112.556 119.787 -7.231 RESID 53 (Y): HA 3.621 3.621 4.861 -1.240 RESID 53 (Y): C 169.219 169.219 173.686 -4.467 RESID 53 (Y): CA 52.106 52.106 57.422 -5.316 RESID 53 (Y): CB 39.030 39.030 41.495 -2.465 RESID 53 (Y): H 6.918 6.918 8.157 -1.239 RESID 54 (W): N 112.748 112.748 124.371 -11.623 RESID 54 (W): HA 5.379 5.379 5.493 -0.114 RESID 54 (W): C 171.085 171.085 174.024 -2.939 RESID 54 (W): CA 52.260 52.260 54.326 -2.066 RESID 54 (W): CB 29.975 29.975 32.798 -2.823 RESID 54 (W): H 6.406 6.406 8.683 -2.277 RESID 55 (G): N 108.552 108.552 109.118 -0.566 RESID 55 (G): C 168.023 168.023 172.057 -4.034 RESID 55 (G): CA 43.448 43.448 45.399 -1.951 RESID 55 (G): H 8.689 8.689 8.522 0.167 RESID 56 (T): N 113.376 113.376 115.720 -2.344 RESID 56 (T): HA 5.868 5.868 5.310 0.558 RESID 56 (T): C 170.376 170.376 173.323 -2.947 RESID 56 (T): CA 57.238 57.238 61.590 -4.352 RESID 56 (T): CB 69.053 69.053 70.832 -1.779 RESID 56 (T): H 9.518 9.518 8.798 0.720 RESID 57 (V): N 123.361 123.361 127.663 -4.302 RESID 57 (V): HA 5.453 5.453 4.766 0.687 RESID 57 (V): C 169.082 169.082 174.047 -4.965 RESID 57 (V): CA 56.049 56.049 61.101 -5.052 RESID 57 (V): CB 33.347 33.347 35.684 -2.337 RESID 57 (V): H 8.956 8.956 8.516 0.440 RESID 58 (Y): N 131.224 131.224 128.116 3.108 RESID 58 (Y): HA 4.576 4.576 4.332 0.244 RESID 58 (Y): C 172.050 172.050 173.697 -1.647 RESID 58 (Y): CA 51.582 51.582 55.954 -4.372 RESID 58 (Y): CB 34.961 34.961 40.102 -5.141 RESID 58 (Y): H 8.641 8.641 8.661 -0.020 RESID 59 (S): N 123.126 123.126 122.937 0.189 RESID 59 (S): HA 4.304 4.304 4.853 -0.549 RESID 59 (S): C 170.891 170.891 173.534 -2.643 RESID 59 (S): CA 55.452 55.452 57.392 -1.940 RESID 59 (S): CB 60.048 60.048 64.083 -4.035 RESID 59 (S): H 8.217 8.217 8.343 -0.126 RESID 60 (L): N 126.809 126.809 129.121 -2.312 RESID 60 (L): HA 4.253 4.253 4.738 -0.485 RESID 60 (L): C 173.994 173.994 175.705 -1.711 RESID 60 (L): CA 50.050 50.050 53.269 -3.219 RESID 60 (L): CB 39.357 39.357 41.734 -2.377 RESID 60 (L): H 7.838 7.838 8.325 -0.487 RESID 61 (P): HA 4.573 4.573 4.245 0.328 RESID 61 (P): C 173.514 173.514 176.186 -2.672 RESID 61 (P): CA 61.252 61.252 64.363 -3.111 RESID 61 (P): CB 29.315 29.315 32.236 -2.921 RESID 62 (D): N 115.943 115.943 115.582 0.361 RESID 62 (D): HA 4.839 4.839 4.639 0.200 RESID 62 (D): C 172.949 172.949 174.673 -1.724 RESID 62 (D): CA 50.706 50.706 53.864 -3.159 RESID 62 (D): CB 40.031 40.031 42.567 -2.536 RESID 62 (D): H 7.018 7.018 7.634 -0.616 RESID 63 (G): N 112.680 112.680 110.510 2.170 RESID 63 (G): C 170.273 170.273 172.743 -2.470 RESID 63 (G): CA 43.001 43.001 44.064 -1.063 RESID 63 (G): H 8.417 8.417 8.333 0.084 RESID 64 (D): N 115.221 115.221 123.480 -8.259 RESID 64 (D): HA 5.293 5.293 4.695 0.598 RESID 64 (D): C 174.354 174.354 175.282 -0.928 RESID 64 (D): CA 50.267 50.267 52.716 -2.449 RESID 64 (D): CB 37.340 37.340 40.486 -3.146 RESID 64 (D): H 7.766 7.766 7.884 -0.118 RESID 65 (W): N 130.747 130.747 121.098 9.649 RESID 65 (W): HA 5.431 5.431 5.120 0.311 RESID 65 (W): C 173.930 173.930 177.773 -3.843 RESID 65 (W): CA 52.044 52.044 57.059 -5.015 RESID 65 (W): CB 26.607 26.607 28.080 -1.473 RESID 65 (W): H 9.687 9.687 7.791 1.896 RESID 66 (S): N 114.151 114.151 116.333 -2.182 RESID 66 (S): HA 4.041 4.041 4.024 0.017 RESID 66 (S): CA 59.812 59.812 61.171 -1.359 RESID 66 (S): CB 60.892 60.892 62.539 -1.647 RESID 66 (S): H 8.568 8.568 8.196 0.372 RESID 70 (K): N 117.090 117.090 115.309 1.781 RESID 70 (K): HA 4.398 4.398 3.984 0.414 RESID 70 (K): C 170.030 170.030 174.248 -4.218 RESID 70 (K): CA 50.859 50.859 54.718 -3.859 RESID 70 (K): CB 34.956 34.956 36.607 -1.651 RESID 70 (K): H 8.308 8.308 7.961 0.347 RESID 71 (I): N 118.764 118.764 119.881 -1.117 RESID 71 (I): HA 5.214 5.214 4.416 0.798 RESID 71 (I): C 169.396 169.396 173.799 -4.403 RESID 71 (I): CA 55.333 55.333 59.151 -3.818 RESID 71 (I): CB 39.646 39.646 40.751 -1.105 RESID 71 (I): H 7.816 7.816 8.100 -0.284 RESID 72 (S): N 120.952 120.952 118.352 2.600 RESID 72 (S): HA 5.852 5.852 4.873 0.979 RESID 72 (S): C 170.208 170.208 172.677 -2.469 RESID 72 (S): CA 52.457 52.457 55.670 -3.213 RESID 72 (S): CB 64.125 64.125 64.840 -0.715 RESID 72 (S): H 9.237 9.237 8.646 0.591 RESID 73 (F): N 117.161 117.161 120.520 -3.359 RESID 73 (F): HA 5.371 5.371 5.395 -0.024 RESID 73 (F): C 170.381 170.381 173.493 -3.112 RESID 73 (F): CA 53.797 53.797 54.879 -1.081 RESID 73 (F): CB 38.572 38.572 41.611 -3.039 RESID 73 (F): H 8.093 8.093 7.815 0.278 RESID 74 (D): N 120.210 120.210 121.490 -1.280 RESID 74 (D): HA 6.154 6.154 5.405 0.749 RESID 74 (D): C 173.653 173.653 174.610 -0.957 RESID 74 (D): CA 50.896 50.896 53.501 -2.605 RESID 74 (D): CB 41.487 41.487 43.231 -1.744 RESID 74 (D): H 8.993 8.993 8.504 0.489 RESID 75 (I): N 121.051 121.051 125.815 -4.764 RESID 75 (I): HA 6.253 6.253 4.812 1.441 RESID 75 (I): C 171.229 171.229 173.413 -2.184 RESID 75 (I): CA 57.521 57.521 59.428 -1.907 RESID 75 (I): CB 41.521 41.521 41.444 0.077 RESID 75 (I): H 9.681 9.681 8.944 0.737 RESID 76 (K): N 124.693 124.693 126.313 -1.620 RESID 76 (K): HA 4.831 4.831 5.245 -0.414 RESID 76 (K): C 172.283 172.283 174.844 -2.561 RESID 76 (K): CA 53.402 53.402 54.646 -1.244 RESID 76 (K): CB 32.722 32.722 37.106 -4.384 RESID 76 (K): H 8.454 8.454 8.970 -0.516 RESID 77 (S): N 118.916 118.916 115.271 3.645 RESID 77 (S): HA 4.816 4.816 4.773 0.043 RESID 77 (S): C 172.741 172.741 173.699 -0.958 RESID 77 (S): CA 55.341 55.341 56.535 -1.194 RESID 77 (S): CB 61.792 61.792 64.913 -3.121 RESID 77 (S): H 9.236 9.236 9.037 0.200 RESID 78 (V): N 120.723 120.723 123.534 -2.811 RESID 78 (V): HA 4.334 4.334 4.349 -0.015 RESID 78 (V): C 172.941 172.941 175.183 -2.242 RESID 78 (V): CA 59.795 59.795 61.638 -1.843 RESID 78 (V): CB 30.268 30.268 33.726 -3.458 RESID 78 (V): H 8.132 8.132 8.214 -0.082 RESID 79 (D): N 119.240 119.240 120.630 -1.390 RESID 79 (D): HA 4.741 4.741 4.646 0.095 RESID 79 (D): C 174.199 174.199 175.810 -1.611 RESID 79 (D): CA 51.112 51.112 54.287 -3.175 RESID 79 (D): CB 39.073 39.073 41.536 -2.463 RESID 79 (D): H 8.190 8.190 7.753 0.437 RESID 80 (G): N 108.323 108.323 109.030 -0.707 RESID 80 (G): C 171.858 171.858 173.349 -1.491 RESID 80 (G): CA 43.103 43.103 44.889 -1.786 RESID 80 (G): H 8.275 8.275 8.201 0.074 RESID 81 (S): N 116.291 116.291 115.080 1.211 RESID 81 (S): HA 4.588 4.588 4.692 -0.104 RESID 81 (S): C 171.588 171.588 173.991 -2.403 RESID 81 (S): CA 55.552 55.552 57.979 -2.427 RESID 81 (S): CB 61.910 61.910 66.194 -4.284 RESID 81 (S): H 8.201 8.201 8.335 -0.134 RESID 82 (A): N 128.019 128.019 125.113 2.906 RESID 82 (A): HA 4.962 4.962 4.468 0.494 RESID 82 (A): C 173.332 173.332 177.365 -4.033 RESID 82 (A): CA 49.079 49.079 52.916 -3.837 RESID 82 (A): CB 16.570 16.570 19.359 -2.789 RESID 82 (A): H 8.613 8.613 8.505 0.108 RESID 83 (N): N 119.651 119.651 117.162 2.489 RESID 83 (N): HA 5.062 5.062 4.862 0.200 RESID 83 (N): C 170.848 170.848 174.410 -3.562 RESID 83 (N): CA 50.760 50.760 52.293 -1.533 RESID 83 (N): CB 38.789 38.789 39.963 -1.174 RESID 83 (N): H 8.153 8.153 7.868 0.285 RESID 84 (E): N 127.150 127.150 118.315 8.835 RESID 84 (E): HA 4.712 4.712 4.528 0.184 RESID 84 (E): C 171.647 171.647 174.962 -3.315 RESID 84 (E): CA 54.772 54.772 55.803 -1.031 RESID 84 (E): CB 28.701 28.701 31.361 -2.660 RESID 84 (E): H 8.122 8.122 8.425 -0.303 RESID 85 (I): N 117.590 117.590 113.232 4.358 RESID 85 (I): HA 4.633 4.633 4.392 0.241 RESID 85 (I): C 171.902 171.902 173.798 -1.896 RESID 85 (I): CA 58.031 58.031 59.158 -1.127 RESID 85 (I): CB 40.252 40.252 41.668 -1.416 RESID 85 (I): H 8.910 8.910 8.581 0.329 RESID 86 (R): N 116.697 116.697 117.960 -1.263 RESID 86 (R): HA 5.396 5.396 5.266 0.130 RESID 86 (R): C 171.787 171.787 174.815 -3.028 RESID 86 (R): CA 53.115 53.115 54.277 -1.162 RESID 86 (R): CB 32.062 32.062 35.211 -3.149 RESID 86 (R): H 9.149 9.149 8.185 0.964 RESID 87 (F): N 123.607 123.607 119.331 4.276 RESID 87 (F): HA 5.488 5.488 5.415 0.073 RESID 87 (F): CA 53.817 53.817 56.784 -2.967 RESID 87 (F): CB 40.112 40.112 43.246 -3.134 RESID 87 (F): H 9.235 9.235 9.209 0.026 RESID 88 (M): N 129.893 129.893 120.504 9.389 RESID 88 (M): HA 5.836 5.836 5.834 0.002 RESID 88 (M): C 170.768 170.768 174.271 -3.503 RESID 88 (M): CA 51.118 51.118 54.755 -3.637 RESID 88 (M): CB 37.224 37.224 37.681 -0.458 RESID 88 (M): H 8.868 8.868 9.248 -0.380 RESID 89 (I): N 124.630 124.630 122.826 1.804 RESID 89 (I): HA 4.538 4.538 5.011 -0.473 RESID 89 (I): C 171.047 171.047 174.058 -3.011 RESID 89 (I): CA 57.971 57.971 59.857 -1.886 RESID 89 (I): CB 38.920 38.920 41.938 -3.018 RESID 89 (I): H 9.258 9.258 9.339 -0.081 RESID 90 (A): N 128.743 128.743 129.633 -0.890 RESID 90 (A): HA 5.666 5.666 5.467 0.199 RESID 90 (A): C 176.041 176.041 176.042 -0.001 RESID 90 (A): CA 46.821 46.821 49.620 -2.799 RESID 90 (A): CB 18.331 18.331 20.692 -2.361 RESID 90 (A): H 8.749 8.749 9.248 -0.499 RESID 91 (E): N 121.616 121.616 126.561 -4.945 RESID 91 (E): HA 4.718 4.718 4.373 0.345 RESID 91 (E): C 174.217 174.217 176.400 -2.183 RESID 91 (E): CA 53.143 53.143 55.726 -2.583 RESID 91 (E): CB 29.847 29.847 31.903 -2.056 RESID 91 (E): H 8.749 8.749 8.887 -0.138 RESID 92 (K): N 117.975 117.975 124.096 -6.121 RESID 92 (K): HA 4.369 4.369 4.657 -0.288 RESID 92 (K): C 174.743 174.743 177.514 -2.771 RESID 92 (K): CA 54.360 54.360 56.474 -2.114 RESID 92 (K): CB 30.656 30.656 33.409 -2.753 RESID 92 (K): H 8.014 8.014 8.281 -0.267 RESID 93 (S): N 115.092 115.092 117.107 -2.015 RESID 93 (S): HA 4.215 4.215 4.702 -0.487 RESID 93 (S): C 174.964 174.964 176.739 -1.775 RESID 93 (S): CA 53.874 53.874 57.950 -4.076 RESID 93 (S): CB 61.736 61.736 64.662 -2.926 RESID 93 (S): H 8.083 8.083 8.063 0.020 RESID 94 (I): N 121.880 121.880 116.121 5.759 RESID 94 (I): HA 4.386 4.386 3.891 0.495 RESID 94 (I): C 174.020 174.020 176.585 -2.565 RESID 94 (I): CA 60.345 60.345 63.675 -3.330 RESID 94 (I): CB 36.001 36.001 37.566 -1.565 RESID 94 (I): H 9.150 9.150 8.394 0.756 RESID 95 (N): N 117.349 117.349 118.967 -1.618 RESID 95 (N): HA 5.055 5.055 4.674 0.381 RESID 95 (N): C 173.659 173.659 176.337 -2.678 RESID 95 (N): CA 49.387 49.387 53.246 -3.859 RESID 95 (N): CB 36.666 36.666 38.126 -1.460 RESID 95 (N): H 8.163 8.163 8.263 -0.100 RESID 96 (G): N 106.957 106.957 107.674 -0.717 RESID 96 (G): C 170.704 170.704 174.050 -3.346 RESID 96 (G): CA 43.319 43.319 45.922 -2.603 RESID 96 (G): H 7.530 7.530 7.722 -0.192 RESID 97 (V): N 119.393 119.393 121.610 -2.217 RESID 97 (V): HA 4.354 4.354 4.369 -0.015 RESID 97 (V): C 173.622 173.622 176.628 -3.006 RESID 97 (V): CA 59.142 59.142 61.426 -2.284 RESID 97 (V): CB 30.771 30.771 33.111 -2.340 RESID 97 (V): H 7.650 7.650 7.468 0.182 RESID 98 (G): N 115.075 115.075 116.891 -1.816 RESID 98 (G): C 170.065 170.065 173.473 -3.408 RESID 98 (G): CA 42.739 42.739 45.109 -2.370 RESID 98 (G): H 8.712 8.712 8.668 0.044 RESID 99 (D): N 119.064 119.064 121.002 -1.938 RESID 99 (D): HA 4.675 4.675 4.802 -0.127 RESID 99 (D): C 172.502 172.502 175.939 -3.437 RESID 99 (D): CA 50.581 50.581 54.113 -3.532 RESID 99 (D): CB 39.195 39.195 41.358 -2.163 RESID 99 (D): H 8.746 8.746 8.359 0.387 RESID 100 (G): N 109.333 109.333 107.082 2.251 RESID 100 (G): C 167.638 167.638 173.621 -5.983 RESID 100 (G): CA 40.109 40.109 45.321 -5.212 RESID 100 (G): H 8.285 8.285 8.734 -0.449 RESID 101 (E): N 120.835 120.835 120.596 0.239 RESID 101 (E): HA 4.727 4.727 4.933 -0.206 RESID 101 (E): C 173.652 173.652 174.633 -0.981 RESID 101 (E): CA 55.449 55.449 54.851 0.598 RESID 101 (E): CB 31.014 31.014 33.926 -2.912 RESID 101 (E): H 8.339 8.339 7.587 0.752 RESID 102 (H): N 126.597 126.597 121.956 4.641 RESID 102 (H): HA 5.406 5.406 5.070 0.336 RESID 102 (H): C 174.479 174.479 174.334 0.145 RESID 102 (H): CA 52.912 52.912 55.017 -2.105 RESID 102 (H): CB 33.756 33.756 31.309 2.447 RESID 102 (H): H 10.029 10.029 9.348 0.681 RESID 103 (W): N 125.616 125.616 124.633 0.983 RESID 103 (W): HA 5.031 5.031 5.462 -0.431 RESID 103 (W): C 173.236 173.236 174.919 -1.683 RESID 103 (W): CA 54.833 54.833 56.289 -1.456 RESID 103 (W): CB 29.190 29.190 32.435 -3.245 RESID 103 (W): H 9.242 9.242 9.108 0.134 RESID 104 (V): N 114.086 114.086 117.466 -3.380 RESID 104 (V): HA 6.133 6.133 5.693 0.440 RESID 104 (V): C 173.194 173.194 173.589 -0.395 RESID 104 (V): CA 57.329 57.329 59.326 -1.997 RESID 104 (V): CB 35.443 35.443 36.057 -0.614 RESID 104 (V): H 10.273 10.273 9.535 0.738 RESID 105 (Y): N 123.278 123.278 123.541 -0.263 RESID 105 (Y): HA 4.660 4.660 4.857 -0.197 RESID 105 (Y): C 172.030 172.030 173.392 -1.362 RESID 105 (Y): CA 56.722 56.722 57.378 -0.656 RESID 105 (Y): CB 40.973 40.973 41.894 -0.921 RESID 105 (Y): H 9.219 9.219 8.984 0.235 RESID 106 (S): N 123.619 123.619 118.900 4.719 RESID 106 (S): HA 5.226 5.226 5.220 0.006 RESID 106 (S): C 170.291 170.291 172.626 -2.335 RESID 106 (S): CA 56.800 56.800 55.893 0.907 RESID 106 (S): CB 61.265 61.265 64.660 -3.395 RESID 106 (S): H 7.768 7.768 7.808 -0.040 RESID 107 (I): N 120.192 120.192 119.755 0.437 RESID 107 (I): HA 4.759 4.759 4.579 0.180 RESID 107 (I): C 171.471 171.471 173.612 -2.141 RESID 107 (I): CA 57.011 57.011 59.355 -2.344 RESID 107 (I): CB 39.759 39.759 41.365 -1.606 RESID 107 (I): H 8.942 8.942 8.281 0.661 RESID 108 (T): N 118.723 118.723 112.977 5.746 RESID 108 (T): HA 5.017 5.017 4.648 0.369 RESID 108 (T): C 170.359 170.359 173.960 -3.601 RESID 108 (T): CA 56.686 56.686 59.256 -2.570 RESID 108 (T): CB 67.488 67.488 68.431 -0.944 RESID 108 (T): H 8.718 8.718 8.262 0.456 RESID 109 (P): HA 4.410 4.410 4.691 -0.281 RESID 109 (P): C 171.443 171.443 175.599 -4.156 RESID 109 (P): CA 59.824 59.824 62.777 -2.953 RESID 109 (P): CB 29.978 29.978 32.597 -2.619 RESID 110 (D): N 122.785 122.785 117.057 5.728 RESID 110 (D): HA 5.148 5.148 4.774 0.374 RESID 110 (D): C 174.113 174.113 174.901 -0.788 RESID 110 (D): CA 50.056 50.056 53.351 -3.295 RESID 110 (D): CB 40.689 40.689 43.261 -2.572 RESID 110 (D): H 9.061 9.061 8.282 0.779 RESID 111 (S): N 112.595 112.595 112.233 0.362 RESID 111 (S): HA 4.432 4.432 4.666 -0.234 RESID 111 (S): CA 58.333 58.333 57.627 0.706 RESID 111 (S): CB 61.046 61.046 64.879 -3.833 RESID 111 (S): H 8.435 8.435 8.340 0.095 RESID 112 (S): N 116.615 116.615 116.579 0.036 RESID 112 (S): HA 4.862 4.862 4.583 0.279 RESID 112 (S): C 170.519 170.519 174.913 -4.394 RESID 112 (S): CA 54.017 54.017 58.078 -4.061 RESID 112 (S): CB 62.948 62.948 64.758 -1.810 RESID 112 (S): H 8.035 8.035 8.238 -0.203 RESID 113 (W): N 120.576 120.576 123.336 -2.760 RESID 113 (W): HA 4.554 4.554 4.433 0.121 RESID 113 (W): C 174.599 174.599 176.110 -1.511 RESID 113 (W): CA 56.882 56.882 57.297 -0.415 RESID 113 (W): CB 27.360 27.360 29.106 -1.746 RESID 113 (W): H 8.318 8.318 8.801 -0.483 RESID 114 (K): N 123.372 123.372 125.733 -2.361 RESID 114 (K): HA 4.894 4.894 4.785 0.109 RESID 114 (K): C 172.772 172.772 175.930 -3.158 RESID 114 (K): CA 52.948 52.948 54.853 -1.905 RESID 114 (K): CB 34.250 34.250 34.558 -0.308 RESID 114 (K): H 8.782 8.782 8.073 0.709 RESID 115 (T): N 120.929 120.929 123.228 -2.299 RESID 115 (T): HA 5.226 5.226 4.744 0.482 RESID 115 (T): C 171.778 171.778 174.395 -2.617 RESID 115 (T): CA 59.671 59.671 63.551 -3.880 RESID 115 (T): CB 66.938 66.938 69.208 -2.270 RESID 115 (T): H 8.689 8.689 8.782 -0.093 RESID 116 (I): N 131.929 131.929 128.488 3.441 RESID 116 (I): HA 4.184 4.184 4.360 -0.176 RESID 116 (I): C 171.012 171.012 174.790 -3.778 RESID 116 (I): CA 56.357 56.357 60.296 -3.939 RESID 116 (I): CB 34.331 34.331 39.051 -4.720 RESID 116 (I): H 9.470 9.470 9.133 0.337 RESID 117 (E): N 124.514 124.514 128.243 -3.729 RESID 117 (E): HA 4.870 4.870 4.282 0.588 RESID 117 (E): C 173.332 173.332 176.023 -2.691 RESID 117 (E): CA 51.798 51.798 56.428 -4.630 RESID 117 (E): CB 29.693 29.693 28.951 0.742 RESID 117 (E): H 8.089 8.089 8.626 -0.537 RESID 118 (I): N 125.005 125.005 125.797 -0.792 RESID 118 (I): HA 4.423 4.423 4.272 0.151 RESID 118 (I): C 171.765 171.765 173.763 -1.998 RESID 118 (I): CA 55.640 55.640 56.899 -1.259 RESID 118 (I): CB 37.429 37.429 37.023 0.406 RESID 118 (I): H 9.322 9.322 8.058 1.264 RESID 119 (P): HA 4.837 4.837 4.261 0.576 RESID 119 (P): C 176.780 176.780 177.784 -1.004 RESID 119 (P): CA 59.404 59.404 61.751 -2.347 RESID 119 (P): CB 29.065 29.065 32.585 -3.520 RESID 120 (F): N 124.627 124.627 118.558 6.069 RESID 120 (F): HA 4.994 4.994 4.404 0.590 RESID 120 (F): C 175.402 175.402 176.344 -0.942 RESID 120 (F): CA 59.272 59.272 59.977 -0.705 RESID 120 (F): CB 35.245 35.245 38.127 -2.882 RESID 120 (F): H 8.160 8.160 8.148 0.012 RESID 121 (S): N 110.551 110.551 112.310 -1.759 RESID 121 (S): HA 4.647 4.647 4.305 0.342 RESID 121 (S): C 173.187 173.187 175.163 -1.976 RESID 121 (S): CA 57.359 57.359 59.131 -1.772 RESID 121 (S): CB 60.639 60.639 63.575 -2.936 RESID 121 (S): H 8.367 8.367 8.207 0.160 RESID 122 (S): N 117.166 117.166 117.108 0.058 RESID 122 (S): HA 4.946 4.946 4.236 0.710 RESID 122 (S): C 172.296 172.296 174.083 -1.787 RESID 122 (S): CA 57.525 57.525 59.133 -1.608 RESID 122 (S): CB 61.716 61.716 63.255 -1.539 RESID 122 (S): H 8.537 8.537 7.461 1.076 RESID 123 (F): N 119.840 119.840 119.347 0.493 RESID 123 (F): HA 4.647 4.647 4.870 -0.223 RESID 123 (F): C 173.527 173.527 175.832 -2.305 RESID 123 (F): CA 58.778 58.778 59.447 -0.668 RESID 123 (F): CB 38.547 38.547 39.548 -1.001 RESID 123 (F): H 7.807 7.807 7.524 0.283 RESID 124 (R): N 120.098 120.098 124.036 -3.938 RESID 124 (R): HA 5.341 5.341 5.013 0.328 RESID 124 (R): C 172.631 172.631 175.067 -2.436 RESID 124 (R): CA 51.325 51.325 53.943 -2.618 RESID 124 (R): CB 30.721 30.721 34.952 -4.231 RESID 124 (R): H 9.297 9.297 9.195 0.102 RESID 125 (R): N 126.739 126.739 122.491 4.248 RESID 125 (R): HA 2.962 2.962 3.840 -0.878 RESID 125 (R): C 174.319 174.319 175.850 -1.531 RESID 125 (R): CA 55.036 55.036 56.049 -1.013 RESID 125 (R): CB 27.348 27.348 30.816 -3.468 RESID 125 (R): H 8.611 8.611 8.657 -0.046 RESID 126 (R): N 126.556 126.556 124.748 1.808 RESID 126 (R): HA 3.964 3.964 4.248 -0.284 RESID 126 (R): C 174.021 174.021 175.517 -1.496 RESID 126 (R): CA 55.538 55.538 56.933 -1.395 RESID 126 (R): CB 29.739 29.739 30.458 -0.719 RESID 126 (R): H 7.917 7.917 7.864 0.053 RESID 127 (L): N 124.550 124.550 126.854 -2.304 RESID 127 (L): HA 4.654 4.654 4.534 0.120 RESID 127 (L): C 175.775 175.775 177.733 -1.958 RESID 127 (L): CA 53.208 53.208 55.350 -2.142 RESID 127 (L): CB 41.378 41.378 42.730 -1.352 RESID 127 (L): H 8.817 8.817 8.618 0.199 RESID 128 (D): N 116.209 116.209 118.811 -2.602 RESID 128 (D): HA 4.549 4.549 4.622 -0.073 RESID 128 (D): C 172.491 172.491 175.677 -3.186 RESID 128 (D): CA 52.492 52.492 54.546 -2.054 RESID 128 (D): CB 36.582 36.582 41.482 -4.900 RESID 128 (D): H 9.072 9.072 8.202 0.870 RESID 129 (Y): N 119.329 119.329 119.637 -0.308 RESID 129 (Y): HA 4.353 4.353 4.700 -0.347 RESID 129 (Y): C 169.992 169.992 173.594 -3.602 RESID 129 (Y): CA 56.345 56.345 57.809 -1.464 RESID 129 (Y): CB 38.447 38.447 39.950 -1.503 RESID 129 (Y): H 7.002 7.002 7.607 -0.605 RESID 130 (Q): N 121.469 121.469 124.511 -3.042 RESID 130 (Q): HA 3.909 3.909 4.529 -0.620 RESID 130 (Q): C 170.223 170.223 173.025 -2.802 RESID 130 (Q): CA 49.789 49.789 52.732 -2.943 RESID 130 (Q): CB 29.625 29.625 31.499 -1.874 RESID 130 (Q): H 6.288 6.288 8.156 -1.868 RESID 132 (P): HA 4.410 4.410 4.289 0.121 RESID 132 (P): C 175.720 175.720 177.286 -1.566 RESID 132 (P): CA 62.073 62.073 64.211 -2.138 RESID 132 (P): CB 29.115 29.115 31.825 -2.710 RESID 133 (G): N 104.558 104.558 108.335 -3.777 RESID 133 (G): C 171.229 171.229 173.661 -2.432 RESID 133 (G): CA 42.515 42.515 43.893 -1.378 RESID 133 (G): H 8.298 8.298 8.642 -0.344 RESID 134 (Q): N 116.684 116.684 119.375 -2.691 RESID 134 (Q): HA 4.367 4.367 4.333 0.034 RESID 134 (Q): C 172.815 172.815 175.396 -2.581 RESID 134 (Q): CA 53.804 53.804 55.458 -1.654 RESID 134 (Q): CB 24.866 24.866 28.803 -3.937 RESID 134 (Q): H 7.273 7.273 7.310 -0.037 RESID 135 (D): N 118.688 118.688 123.787 -5.099 RESID 135 (D): HA 4.362 4.362 4.382 -0.020 RESID 135 (D): C 174.301 174.301 176.640 -2.339 RESID 135 (D): CA 51.810 51.810 54.702 -2.892 RESID 135 (D): CB 36.904 36.904 40.279 -3.375 RESID 135 (D): H 8.844 8.844 8.604 0.240 RESID 136 (M): N 114.721 114.721 116.612 -1.891 RESID 136 (M): HA 4.035 4.035 4.179 -0.144 RESID 136 (M): C 174.252 174.252 175.812 -1.560 RESID 136 (M): CA 54.461 54.461 56.275 -1.813 RESID 136 (M): CB 29.439 29.439 31.212 -1.773 RESID 136 (M): H 7.585 7.585 7.988 -0.403 RESID 137 (S): N 118.130 118.130 114.690 3.440 RESID 137 (S): HA 4.392 4.392 4.495 -0.103 RESID 137 (S): C 174.811 174.811 176.155 -1.344 RESID 137 (S): CA 57.841 57.841 59.181 -1.340 RESID 137 (S): CB 62.369 62.369 63.719 -1.350 RESID 137 (S): H 9.140 9.140 8.377 0.763 RESID 138 (G): N 114.534 114.534 109.740 4.794 RESID 138 (G): C 170.903 170.903 173.879 -2.976 RESID 138 (G): CA 44.197 44.197 45.486 -1.289 RESID 138 (G): H 10.549 10.549 8.920 1.629 RESID 139 (T): N 112.564 112.564 112.102 0.462 RESID 139 (T): HA 4.538 4.538 4.419 0.119 RESID 139 (T): C 168.086 168.086 173.260 -5.174 RESID 139 (T): CA 57.132 57.132 59.261 -2.129 RESID 139 (T): CB 68.854 68.854 71.763 -2.909 RESID 139 (T): H 8.504 8.504 7.471 1.033 RESID 140 (L): N 129.971 129.971 118.832 11.139 RESID 140 (L): HA 3.771 3.771 4.245 -0.474 RESID 140 (L): C 172.175 172.175 175.848 -3.673 RESID 140 (L): CA 51.335 51.335 53.769 -2.433 RESID 140 (L): CB 35.872 35.872 41.744 -5.872 RESID 140 (L): H 7.900 7.900 7.564 0.336 RESID 141 (D): N 132.200 132.200 126.396 5.804 RESID 141 (D): HA 4.704 4.704 4.771 -0.067 RESID 141 (D): C 172.137 172.137 176.436 -4.299 RESID 141 (D): CA 51.692 51.692 53.595 -1.903 RESID 141 (D): CB 38.561 38.561 41.050 -2.489 RESID 141 (D): H 9.101 9.101 9.122 -0.021 RESID 142 (L): N 122.667 122.667 123.363 -0.696 RESID 142 (L): HA 3.740 3.740 3.754 -0.014 RESID 142 (L): CA 53.747 53.747 57.318 -3.571 RESID 142 (L): CB 39.898 39.898 41.371 -1.473 RESID 142 (L): H 7.799 7.799 7.956 -0.157 RESID 143 (D): N 112.789 112.789 116.108 -3.319 RESID 143 (D): HA 4.916 4.916 4.288 0.628 RESID 143 (D): C 173.547 173.547 176.352 -2.805 RESID 143 (D): CA 51.101 51.101 56.318 -5.217 RESID 143 (D): CB 37.298 37.298 40.374 -3.076 RESID 143 (D): H 8.473 8.473 8.245 0.228 RESID 144 (N): N 120.743 120.743 116.713 4.030 RESID 144 (N): HA 5.079 5.079 4.827 0.252 RESID 144 (N): C 171.278 171.278 173.094 -1.816 RESID 144 (N): CA 49.474 49.474 51.996 -2.522 RESID 144 (N): CB 38.179 38.179 39.264 -1.085 RESID 144 (N): H 7.867 7.867 7.747 0.120 RESID 145 (I): N 122.844 122.844 120.222 2.622 RESID 145 (I): HA 3.840 3.840 4.226 -0.386 RESID 145 (I): C 172.420 172.420 175.443 -3.023 RESID 145 (I): CA 57.861 57.861 59.239 -1.378 RESID 145 (I): CB 33.407 33.407 38.328 -4.921 RESID 145 (I): H 8.770 8.770 7.859 0.911 RESID 146 (D): N 125.428 125.428 126.272 -0.844 RESID 146 (D): HA 4.653 4.653 4.643 0.010 RESID 146 (D): C 172.931 172.931 175.675 -2.744 RESID 146 (D): CA 53.352 53.352 56.035 -2.683 RESID 146 (D): CB 43.912 43.912 43.620 0.291 RESID 146 (D): H 9.355 9.355 8.994 0.361 RESID 147 (S): N 108.442 108.442 111.024 -2.582 RESID 147 (S): HA 5.054 5.054 5.310 -0.256 RESID 147 (S): C 169.957 169.957 172.718 -2.761 RESID 147 (S): CA 54.584 54.584 57.272 -2.688 RESID 147 (S): CB 62.518 62.518 66.762 -4.244 RESID 147 (S): H 7.927 7.927 7.714 0.213 RESID 148 (I): N 110.150 110.150 114.746 -4.596 RESID 148 (I): HA 5.649 5.649 5.245 0.404 RESID 148 (I): C 171.932 171.932 174.067 -2.135 RESID 148 (I): CA 56.622 56.622 59.348 -2.726 RESID 148 (I): CB 38.713 38.713 41.782 -3.069 RESID 148 (I): H 8.043 8.043 8.812 -0.769 RESID 149 (H): N 118.612 118.612 121.613 -3.001 RESID 149 (H): HA 6.490 6.490 5.253 1.237 RESID 149 (H): C 174.287 174.287 174.445 -0.158 RESID 149 (H): CA 51.902 51.902 54.793 -2.891 RESID 149 (H): CB 33.959 33.959 34.291 -0.332 RESID 149 (H): H 9.331 9.331 9.143 0.188 RESID 150 (F): N 117.037 117.037 122.772 -5.735 RESID 150 (F): HA 5.530 5.530 4.536 0.994 RESID 150 (F): C 172.808 172.808 175.120 -2.312 RESID 150 (F): CA 56.503 56.503 58.647 -2.143 RESID 150 (F): CB 39.280 39.280 40.108 -0.828 RESID 150 (F): H 8.788 8.788 8.168 0.620 RESID 151 (M): N 119.781 119.781 118.673 1.108 RESID 151 (M): HA 4.664 4.664 4.722 -0.058 RESID 151 (M): C 170.282 170.282 174.560 -4.278 RESID 151 (M): CA 52.146 52.146 53.816 -1.670 RESID 151 (M): CB 34.947 34.947 37.429 -2.482 RESID 151 (M): H 9.761 9.761 8.597 1.164 RESID 152 (Y): N 117.149 117.149 119.704 -2.555 RESID 152 (Y): HA 4.076 4.076 3.619 0.457 RESID 152 (Y): C 171.554 171.554 174.041 -2.487 RESID 152 (Y): CA 55.345 55.345 58.127 -2.782 RESID 152 (Y): CB 36.904 36.904 37.016 -0.112 RESID 152 (Y): H 6.275 6.275 8.709 -2.434 RESID 153 (A): N 121.523 121.523 123.816 -2.293 RESID 153 (A): HA 4.163 4.163 4.340 -0.177 RESID 153 (A): C 173.777 173.777 175.269 -1.492 RESID 153 (A): CA 49.185 49.185 52.041 -2.856 RESID 153 (A): CB 19.965 19.965 20.154 -0.189 RESID 153 (A): H 10.019 10.019 8.493 1.526 RESID 154 (N): N 114.643 114.643 115.643 -1.000 RESID 154 (N): HA 5.184 5.184 4.878 0.306 RESID 154 (N): C 173.267 173.267 173.323 -0.056 RESID 154 (N): CA 49.915 49.915 52.741 -2.826 RESID 154 (N): CB 36.713 36.713 40.205 -3.492 RESID 154 (N): H 8.141 8.141 7.652 0.489 RESID 156 (K): N 119.099 119.099 122.332 -3.233 RESID 156 (K): HA 4.738 4.738 4.462 0.276 RESID 156 (K): C 173.965 173.965 176.334 -2.369 RESID 156 (K): CA 53.872 53.872 56.487 -2.615 RESID 156 (K): CB 30.426 30.426 33.269 -2.843 RESID 156 (K): H 8.298 8.298 7.834 0.464 RESID 157 (S): N 115.584 115.584 118.627 -3.043 RESID 157 (S): HA 5.055 5.055 4.923 0.132 RESID 157 (S): C 169.925 169.925 174.993 -5.068 RESID 157 (S): CA 55.617 55.617 58.919 -3.301 RESID 157 (S): CB 63.180 63.180 63.895 -0.715 RESID 157 (S): H 8.240 8.240 8.507 -0.267 RESID 158 (G): N 108.219 108.219 111.299 -3.080 RESID 158 (G): C 168.322 168.322 171.493 -3.171 RESID 158 (G): CA 43.565 43.565 45.407 -1.842 RESID 158 (G): H 6.942 6.942 8.392 -1.450 RESID 159 (K): N 116.608 116.608 120.408 -3.800 RESID 159 (K): HA 5.521 5.521 5.370 0.151 RESID 159 (K): C 172.966 172.966 174.575 -1.609 RESID 159 (K): CA 53.141 53.141 54.627 -1.486 RESID 159 (K): CB 34.705 34.705 36.293 -1.588 RESID 159 (K): H 7.925 7.925 8.065 -0.140 RESID 160 (F): N 121.804 121.804 119.510 2.294 RESID 160 (F): HA 5.525 5.525 4.804 0.721 RESID 160 (F): C 168.125 168.125 173.993 -5.868 RESID 160 (F): CA 53.315 53.315 56.678 -3.363 RESID 160 (F): CB 39.051 39.051 43.593 -4.542 RESID 160 (F): H 8.834 8.834 9.210 -0.376 RESID 161 (V): N 119.787 119.787 114.523 5.264 RESID 161 (V): HA 5.378 5.378 5.144 0.234 RESID 161 (V): C 170.736 170.736 174.451 -3.715 RESID 161 (V): CA 56.656 56.656 60.089 -3.433 RESID 161 (V): CB 31.937 31.937 35.388 -3.451 RESID 161 (V): H 9.277 9.277 8.678 0.599 RESID 162 (V): N 121.357 121.357 119.347 2.010 RESID 162 (V): HA 5.967 5.967 4.983 0.984 RESID 162 (V): C 170.928 170.928 173.871 -2.943 RESID 162 (V): CA 55.686 55.686 60.249 -4.563 RESID 162 (V): CB 33.842 33.842 35.737 -1.895 RESID 162 (V): H 8.453 8.453 8.432 0.021 RESID 163 (D): N 119.088 119.088 122.884 -3.796 RESID 163 (D): HA 5.579 5.579 5.242 0.337 RESID 163 (D): C 172.563 172.563 174.472 -1.909 RESID 163 (D): CA 49.482 49.482 52.575 -3.093 RESID 163 (D): CB 42.463 42.463 44.518 -2.055 RESID 163 (D): H 9.233 9.233 9.007 0.226 RESID 164 (N): N 117.316 117.316 119.294 -1.978 RESID 164 (N): HA 4.649 4.649 4.450 0.199 RESID 164 (N): C 170.940 170.940 173.631 -2.691 RESID 164 (N): CA 52.672 52.672 54.686 -2.014 RESID 164 (N): CB 35.395 35.395 38.174 -2.779 RESID 164 (N): H 9.864 9.864 8.931 0.933 RESID 165 (I): N 118.660 118.660 122.476 -3.816 RESID 165 (I): HA 5.439 5.439 4.848 0.591 RESID 165 (I): C 173.336 173.336 174.071 -0.735 RESID 165 (I): CA 59.155 59.155 60.738 -1.583 RESID 165 (I): CB 35.187 35.187 40.471 -5.284 RESID 165 (I): H 8.716 8.716 8.800 -0.084 RESID 166 (K): N 127.896 127.896 124.573 3.323 RESID 166 (K): HA 5.178 5.178 4.962 0.216 RESID 166 (K): C 170.453 170.453 174.298 -3.845 RESID 166 (K): CA 52.524 52.524 53.860 -1.336 RESID 166 (K): CB 35.246 35.246 36.593 -1.347 RESID 166 (K): H 9.921 9.921 9.094 0.827 RESID 167 (L): N 120.747 120.747 121.635 -0.888 RESID 167 (L): HA 4.836 4.836 4.452 0.384 RESID 167 (L): C 173.703 173.703 175.682 -1.979 RESID 167 (L): CA 50.579 50.579 53.873 -3.294 RESID 167 (L): CB 40.711 40.711 41.811 -1.100 RESID 167 (L): H 8.552 8.552 8.612 -0.060 RESID 168 (I): N 116.914 116.914 121.162 -4.248 RESID 168 (I): HA 4.989 4.989 4.569 0.420 RESID 168 (I): C 173.923 173.923 175.628 -1.705 RESID 168 (I): CA 57.376 57.376 58.994 -1.618 RESID 168 (I): CB 38.938 38.938 39.341 -0.403 RESID 168 (I): H 8.523 8.523 8.775 -0.252 RESID 169 (G): N 114.527 114.527 114.172 0.355 RESID 169 (G): C 169.252 169.252 172.907 -3.655 RESID 169 (G): CA 42.925 42.925 44.126 -1.201 RESID 169 (G): H 8.942 8.942 8.994 -0.052 RESID 170 (A): N 123.678 123.678 121.438 2.240 RESID 170 (A): HA 4.424 4.424 4.622 -0.198 RESID 170 (A): C 174.985 174.985 176.708 -1.723 RESID 170 (A): CA 49.344 49.344 52.016 -2.672 RESID 170 (A): CB 17.087 17.087 19.664 -2.577 RESID 170 (A): H 8.321 8.321 8.153 0.168 RESID 171 (L): N 122.139 122.139 118.105 4.034 RESID 171 (L): HA 4.405 4.405 5.068 -0.663 RESID 171 (L): C 174.478 174.478 175.722 -1.244 RESID 171 (L): CA 52.634 52.634 54.840 -2.207 RESID 171 (L): CB 40.111 40.111 43.860 -3.749 RESID 171 (L): H 8.182 8.182 8.242 -0.060 N HA C CA CB H RESID 3 (S): -2.842 ----- -1.791 ----- ----- -0.375 RESID 6 (G): 3.812 ----- -2.617 -2.833 ----- 0.376 RESID 7 (E): 0.281 0.205 -1.649 -2.742 -2.475 0.364 RESID 8 (K): 2.903 0.031 -2.160 -2.353 -2.727 -0.110 RESID 9 (M): 5.009 0.174 -1.879 -2.792 -4.705 0.400 RESID 10 (L): 5.032 0.209 -2.022 -1.617 -2.830 1.147 RESID 11 (D): -2.148 0.027 -3.320 -0.252 -3.807 0.364 RESID 12 (D): -0.472 0.226 -1.008 -1.504 -2.558 -0.552 RESID 13 (F): 2.369 -0.091 -3.380 -0.037 -4.346 1.350 RESID 14 (E): -3.909 0.454 -2.236 -5.157 -4.925 -0.271 RESID 15 (G): 1.050 ----- -2.745 -2.919 ----- 0.090 RESID 16 (V): 0.298 0.040 -2.929 -2.841 -3.099 0.063 RESID 17 (L): -3.504 0.454 -2.289 -2.482 -2.484 -0.170 RESID 18 (N): 5.607 0.413 -3.739 -1.942 -1.744 1.805 RESID 19 (W): -0.974 0.096 -2.066 -1.657 -2.718 -0.903 RESID 20 (G): 1.736 ----- -2.406 -3.402 ----- 0.711 RESID 21 (S): -8.585 0.288 -4.006 -3.086 -0.254 0.269 RESID 22 (Y): -3.788 0.272 -2.120 -3.085 -2.423 -0.287 RESID 23 (S): -5.805 -0.660 -3.793 -1.242 -4.109 0.148 RESID 24 (G): -4.997 ----- -4.913 -1.500 ----- -1.529 RESID 25 (E): -3.504 -0.107 -3.714 -4.295 -4.513 0.291 RESID 26 (G): 2.107 ----- -1.698 -1.776 ----- 0.276 RESID 27 (A): -1.087 0.394 -1.934 -2.242 -2.087 -0.748 RESID 28 (K): -1.541 0.076 -3.756 -1.746 -1.894 0.226 RESID 29 (V): 1.303 -0.017 -5.363 -2.752 -3.948 -0.045 RESID 30 (S): 2.155 0.122 -3.116 -3.167 -2.623 0.385 RESID 31 (T): -5.868 0.285 -2.220 -4.616 -1.339 0.043 RESID 32 (K): -4.358 0.053 -2.498 -1.566 -0.888 -0.542 RESID 33 (I): 2.206 0.442 -2.951 -4.213 -4.849 0.132 RESID 34 (V): -0.254 0.149 -2.213 -3.116 -0.471 -0.112 RESID 35 (S): 0.408 -0.006 ----- -0.860 -3.114 -0.193 RESID 36 (G): 3.794 ----- -2.665 -3.752 ----- 0.798 RESID 37 (K): 10.120 -0.862 -1.937 -2.658 -3.118 0.077 RESID 38 (T): -1.470 -0.146 -2.134 -3.678 -1.796 -0.573 RESID 40 (N): 6.507 0.799 -1.128 -2.203 -1.982 2.318 RESID 41 (G): 4.749 ----- -5.431 -1.478 ----- 0.942 RESID 42 (M): 0.193 -0.216 -2.205 -2.700 -3.009 -0.236 RESID 43 (E): 2.389 -0.497 -1.401 -2.423 -3.832 0.302 RESID 44 (V): 6.540 -0.693 -1.488 -1.809 -7.476 0.096 RESID 45 (S): -1.726 -0.264 -2.540 -3.004 -2.934 0.003 RESID 46 (Y): -4.893 0.274 -3.743 -5.258 -2.516 -0.786 RESID 47 (T): -3.527 0.065 -2.110 -3.591 -0.318 0.471 RESID 48 (G): -1.645 ----- -1.841 -1.325 ----- -0.078 RESID 49 (T): -3.149 0.625 -2.841 -2.791 -1.555 1.396 RESID 51 (D): -1.437 0.242 -2.818 -1.616 -3.365 0.571 RESID 52 (G): -1.760 ----- -2.913 -1.759 ----- 0.294 RESID 53 (Y): -7.231 -1.240 -4.467 -5.316 -2.465 -1.239 RESID 54 (W): -11.623 -0.114 -2.939 -2.066 -2.823 -2.277 RESID 55 (G): -0.566 ----- -4.034 -1.951 ----- 0.167 RESID 56 (T): -2.344 0.558 -2.947 -4.352 -1.779 0.720 RESID 57 (V): -4.302 0.687 -4.965 -5.052 -2.337 0.440 RESID 58 (Y): 3.108 0.244 -1.647 -4.372 -5.141 -0.020 RESID 59 (S): 0.189 -0.549 -2.643 -1.940 -4.035 -0.126 RESID 60 (L): -2.312 -0.485 -1.711 -3.219 -2.377 -0.487 RESID 61 (P): ----- 0.328 -2.672 -3.111 -2.921 ----- RESID 62 (D): 0.361 0.200 -1.724 -3.159 -2.536 -0.616 RESID 63 (G): 2.170 ----- -2.470 -1.063 ----- 0.084 RESID 64 (D): -8.259 0.598 -0.928 -2.449 -3.146 -0.118 RESID 65 (W): 9.649 0.311 -3.843 -5.015 -1.473 1.896 RESID 66 (S): -2.182 0.017 ----- -1.359 -1.647 0.372 RESID 70 (K): 1.781 0.414 -4.218 -3.859 -1.651 0.347 RESID 71 (I): -1.117 0.798 -4.403 -3.818 -1.105 -0.284 RESID 72 (S): 2.600 0.979 -2.469 -3.213 -0.715 0.591 RESID 73 (F): -3.359 -0.024 -3.112 -1.081 -3.039 0.278 RESID 74 (D): -1.280 0.749 -0.957 -2.605 -1.744 0.489 RESID 75 (I): -4.764 1.441 -2.184 -1.907 0.077 0.737 RESID 76 (K): -1.620 -0.414 -2.561 -1.244 -4.384 -0.516 RESID 77 (S): 3.645 0.043 -0.958 -1.194 -3.121 0.200 RESID 78 (V): -2.811 -0.015 -2.242 -1.843 -3.458 -0.082 RESID 79 (D): -1.390 0.095 -1.611 -3.175 -2.463 0.437 RESID 80 (G): -0.707 ----- -1.491 -1.786 ----- 0.074 RESID 81 (S): 1.211 -0.104 -2.403 -2.427 -4.284 -0.134 RESID 82 (A): 2.906 0.494 -4.033 -3.837 -2.789 0.108 RESID 83 (N): 2.489 0.200 -3.562 -1.533 -1.174 0.285 RESID 84 (E): 8.835 0.184 -3.315 -1.031 -2.660 -0.303 RESID 85 (I): 4.358 0.241 -1.896 -1.127 -1.416 0.329 RESID 86 (R): -1.263 0.130 -3.028 -1.162 -3.149 0.964 RESID 87 (F): 4.276 0.073 ----- -2.967 -3.134 0.026 RESID 88 (M): 9.389 0.002 -3.503 -3.637 -0.458 -0.380 RESID 89 (I): 1.804 -0.473 -3.011 -1.886 -3.018 -0.081 RESID 90 (A): -0.890 0.199 -0.001 -2.799 -2.361 -0.499 RESID 91 (E): -4.945 0.345 -2.183 -2.583 -2.056 -0.138 RESID 92 (K): -6.121 -0.288 -2.771 -2.114 -2.753 -0.267 RESID 93 (S): -2.015 -0.487 -1.775 -4.076 -2.926 0.020 RESID 94 (I): 5.759 0.495 -2.565 -3.330 -1.565 0.756 RESID 95 (N): -1.618 0.381 -2.678 -3.859 -1.460 -0.100 RESID 96 (G): -0.717 ----- -3.346 -2.603 ----- -0.192 RESID 97 (V): -2.217 -0.015 -3.006 -2.284 -2.340 0.182 RESID 98 (G): -1.816 ----- -3.408 -2.370 ----- 0.044 RESID 99 (D): -1.938 -0.127 -3.437 -3.532 -2.163 0.387 RESID 100 (G): 2.251 ----- -5.983 -5.212 ----- -0.449 RESID 101 (E): 0.239 -0.206 -0.981 0.598 -2.912 0.752 RESID 102 (H): 4.641 0.336 0.145 -2.105 2.447 0.681 RESID 103 (W): 0.983 -0.431 -1.683 -1.456 -3.245 0.134 RESID 104 (V): -3.380 0.440 -0.395 -1.997 -0.614 0.738 RESID 105 (Y): -0.263 -0.197 -1.362 -0.656 -0.921 0.235 RESID 106 (S): 4.719 0.006 -2.335 0.907 -3.395 -0.040 RESID 107 (I): 0.437 0.180 -2.141 -2.344 -1.606 0.661 RESID 108 (T): 5.746 0.369 -3.601 -2.570 -0.944 0.456 RESID 109 (P): ----- -0.281 -4.156 -2.953 -2.619 ----- RESID 110 (D): 5.728 0.374 -0.788 -3.295 -2.572 0.779 RESID 111 (S): 0.362 -0.234 ----- 0.706 -3.833 0.095 RESID 112 (S): 0.036 0.279 -4.394 -4.061 -1.810 -0.203 RESID 113 (W): -2.760 0.121 -1.511 -0.415 -1.746 -0.483 RESID 114 (K): -2.361 0.109 -3.158 -1.905 -0.308 0.709 RESID 115 (T): -2.299 0.482 -2.617 -3.880 -2.270 -0.093 RESID 116 (I): 3.441 -0.176 -3.778 -3.939 -4.720 0.337 RESID 117 (E): -3.729 0.588 -2.691 -4.630 0.742 -0.537 RESID 118 (I): -0.792 0.151 -1.998 -1.259 0.406 1.264 RESID 119 (P): ----- 0.576 -1.004 -2.347 -3.520 ----- RESID 120 (F): 6.069 0.590 -0.942 -0.705 -2.882 0.012 RESID 121 (S): -1.759 0.342 -1.976 -1.772 -2.936 0.160 RESID 122 (S): 0.058 0.710 -1.787 -1.608 -1.539 1.076 RESID 123 (F): 0.493 -0.223 -2.305 -0.668 -1.001 0.283 RESID 124 (R): -3.938 0.328 -2.436 -2.618 -4.231 0.102 RESID 125 (R): 4.248 -0.878 -1.531 -1.013 -3.468 -0.046 RESID 126 (R): 1.808 -0.284 -1.496 -1.395 -0.719 0.053 RESID 127 (L): -2.304 0.120 -1.958 -2.142 -1.352 0.199 RESID 128 (D): -2.602 -0.073 -3.186 -2.054 -4.900 0.870 RESID 129 (Y): -0.308 -0.347 -3.602 -1.464 -1.503 -0.605 RESID 130 (Q): -3.042 -0.620 -2.802 -2.943 -1.874 -1.868 RESID 132 (P): ----- 0.121 -1.566 -2.138 -2.710 ----- RESID 133 (G): -3.777 ----- -2.432 -1.378 ----- -0.344 RESID 134 (Q): -2.691 0.034 -2.581 -1.654 -3.937 -0.037 RESID 135 (D): -5.099 -0.020 -2.339 -2.892 -3.375 0.240 RESID 136 (M): -1.891 -0.144 -1.560 -1.813 -1.773 -0.403 RESID 137 (S): 3.440 -0.103 -1.344 -1.340 -1.350 0.763 RESID 138 (G): 4.794 ----- -2.976 -1.289 ----- 1.629 RESID 139 (T): 0.462 0.119 -5.174 -2.129 -2.909 1.033 RESID 140 (L): 11.139 -0.474 -3.673 -2.433 -5.872 0.336 RESID 141 (D): 5.804 -0.067 -4.299 -1.903 -2.489 -0.021 RESID 142 (L): -0.696 -0.014 ----- -3.571 -1.473 -0.157 RESID 143 (D): -3.319 0.628 -2.805 -5.217 -3.076 0.228 RESID 144 (N): 4.030 0.252 -1.816 -2.522 -1.085 0.120 RESID 145 (I): 2.622 -0.386 -3.023 -1.378 -4.921 0.911 RESID 146 (D): -0.844 0.010 -2.744 -2.683 0.291 0.361 RESID 147 (S): -2.582 -0.256 -2.761 -2.688 -4.244 0.213 RESID 148 (I): -4.596 0.404 -2.135 -2.726 -3.069 -0.769 RESID 149 (H): -3.001 1.237 -0.158 -2.891 -0.332 0.188 RESID 150 (F): -5.735 0.994 -2.312 -2.143 -0.828 0.620 RESID 151 (M): 1.108 -0.058 -4.278 -1.670 -2.482 1.164 RESID 152 (Y): -2.555 0.457 -2.487 -2.782 -0.112 -2.434 RESID 153 (A): -2.293 -0.177 -1.492 -2.856 -0.189 1.526 RESID 154 (N): -1.000 0.306 -0.056 -2.826 -3.492 0.489 RESID 156 (K): -3.233 0.276 -2.369 -2.615 -2.843 0.464 RESID 157 (S): -3.043 0.132 -5.068 -3.301 -0.715 -0.267 RESID 158 (G): -3.080 ----- -3.171 -1.842 ----- -1.450 RESID 159 (K): -3.800 0.151 -1.609 -1.486 -1.588 -0.140 RESID 160 (F): 2.294 0.721 -5.868 -3.363 -4.542 -0.376 RESID 161 (V): 5.264 0.234 -3.715 -3.433 -3.451 0.599 RESID 162 (V): 2.010 0.984 -2.943 -4.563 -1.895 0.021 RESID 163 (D): -3.796 0.337 -1.909 -3.093 -2.055 0.226 RESID 164 (N): -1.978 0.199 -2.691 -2.014 -2.779 0.933 RESID 165 (I): -3.816 0.591 -0.735 -1.583 -5.284 -0.084 RESID 166 (K): 3.323 0.216 -3.845 -1.336 -1.347 0.827 RESID 167 (L): -0.888 0.384 -1.979 -3.294 -1.100 -0.060 RESID 168 (I): -4.248 0.420 -1.705 -1.618 -0.403 -0.252 RESID 169 (G): 0.355 ----- -3.655 -1.201 ----- -0.052 RESID 170 (A): 2.240 -0.198 -1.723 -2.672 -2.577 0.168 RESID 171 (L): 4.034 -0.663 -1.244 -2.207 -3.749 -0.060 DATA CS_STAT_INFO N RMS: 3.836 ppm Count: 157 Average Difference: 0.164 +/- 3.845 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 179 Average Difference: -0.097 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 2.825 ppm Count: 156 Average Difference: 2.579 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 2.722 ppm Count: 160 Average Difference: 2.450 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 2.821 ppm Count: 141 Average Difference: 2.418 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 157 Average Difference: -0.148 +/- 0.677 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 123.781 -4.733 RESID 2 (A): HA 4.284 4.284 4.632 -0.348 RESID 2 (A): C 174.144 174.144 177.390 -3.246 RESID 2 (A): CA 48.383 48.383 52.082 -3.699 RESID 2 (A): CB 19.829 19.829 19.590 0.239 RESID 2 (A): H 9.577 9.577 8.426 1.151 RESID 3 (S): N 114.278 114.278 115.566 -1.288 RESID 3 (S): C 173.040 173.040 174.782 -1.742 RESID 3 (S): H 8.152 8.152 7.935 0.217 RESID 6 (G): N 112.362 112.362 106.167 6.195 RESID 6 (G): C 170.686 170.686 171.517 -0.831 RESID 6 (G): CA 43.313 43.313 44.369 -1.056 RESID 6 (G): H 8.750 8.750 7.697 1.053 RESID 7 (E): N 117.722 117.722 121.840 -4.118 RESID 7 (E): HA 5.429 5.429 5.453 -0.024 RESID 7 (E): C 172.744 172.744 175.563 -2.819 RESID 7 (E): CA 52.248 52.248 54.295 -2.047 RESID 7 (E): CB 31.170 31.170 32.777 -1.607 RESID 7 (E): H 8.078 8.078 8.417 -0.339 RESID 8 (K): N 122.832 122.832 122.509 0.323 RESID 8 (K): HA 4.539 4.539 4.590 -0.051 RESID 8 (K): C 171.963 171.963 175.041 -3.078 RESID 8 (K): CA 52.565 52.565 54.430 -1.865 RESID 8 (K): CB 33.185 33.185 34.717 -1.532 RESID 8 (K): H 8.434 8.434 8.633 -0.199 RESID 9 (M): N 128.562 128.562 123.007 5.555 RESID 9 (M): HA 4.536 4.536 4.474 0.062 RESID 9 (M): C 172.911 172.911 176.055 -3.144 RESID 9 (M): CA 53.012 53.012 55.021 -2.009 RESID 9 (M): CB 28.376 28.376 32.668 -4.292 RESID 9 (M): H 8.984 8.984 8.773 0.211 RESID 10 (L): N 129.881 129.881 122.833 7.048 RESID 10 (L): HA 4.664 4.664 4.609 0.055 RESID 10 (L): C 174.887 174.887 176.814 -1.927 RESID 10 (L): CA 53.213 53.213 56.000 -2.787 RESID 10 (L): CB 40.399 40.399 43.810 -3.411 RESID 10 (L): H 9.751 9.751 8.788 0.963 RESID 11 (D): N 115.516 115.516 117.334 -1.818 RESID 11 (D): HA 4.723 4.723 4.810 -0.087 RESID 11 (D): C 170.836 170.836 174.384 -3.548 RESID 11 (D): CA 53.583 53.583 53.910 -0.327 RESID 11 (D): CB 40.219 40.219 43.489 -3.271 RESID 11 (D): H 8.110 8.110 7.893 0.217 RESID 12 (D): N 124.144 124.144 125.659 -1.515 RESID 12 (D): HA 4.851 4.851 4.983 -0.132 RESID 12 (D): C 175.055 175.055 176.462 -1.407 RESID 12 (D): CA 50.310 50.310 52.716 -2.406 RESID 12 (D): CB 38.195 38.195 40.604 -2.409 RESID 12 (D): H 8.053 8.053 8.695 -0.642 RESID 13 (F): N 117.584 117.584 113.393 4.191 RESID 13 (F): HA 4.272 4.272 4.529 -0.257 RESID 13 (F): C 171.960 171.960 175.410 -3.450 RESID 13 (F): CA 58.913 58.913 59.206 -0.293 RESID 13 (F): CB 32.175 32.175 36.670 -4.495 RESID 13 (F): H 9.327 9.327 7.398 1.929 RESID 14 (E): N 113.122 113.122 117.514 -4.392 RESID 14 (E): HA 5.049 5.049 4.506 0.543 RESID 14 (E): C 175.300 175.300 178.057 -2.757 RESID 14 (E): CA 51.981 51.981 57.401 -5.420 RESID 14 (E): CB 24.994 24.994 29.883 -4.889 RESID 14 (E): H 8.165 8.165 8.380 -0.215 RESID 15 (G): N 110.108 110.108 108.904 1.204 RESID 15 (G): C 171.609 171.609 174.378 -2.769 RESID 15 (G): CA 41.854 41.854 44.706 -2.852 RESID 15 (G): H 8.117 8.117 8.127 -0.010 RESID 16 (V): N 121.792 121.792 121.974 -0.182 RESID 16 (V): HA 4.271 4.271 4.241 0.030 RESID 16 (V): C 173.203 173.203 176.472 -3.269 RESID 16 (V): CA 59.283 59.283 61.767 -2.484 RESID 16 (V): CB 30.201 30.201 32.786 -2.585 RESID 16 (V): H 8.190 8.190 8.031 0.159 RESID 17 (L): N 124.682 124.682 126.771 -2.089 RESID 17 (L): HA 4.898 4.898 4.383 0.515 RESID 17 (L): C 174.685 174.685 176.446 -1.761 RESID 17 (L): CA 52.798 52.798 55.629 -2.831 RESID 17 (L): CB 39.136 39.136 42.787 -3.651 RESID 17 (L): H 8.500 8.500 8.481 0.019 RESID 18 (N): N 127.589 127.589 122.223 5.366 RESID 18 (N): HA 5.147 5.147 4.491 0.656 RESID 18 (N): C 171.583 171.583 173.637 -2.054 RESID 18 (N): CA 50.977 50.977 52.059 -1.081 RESID 18 (N): CB 37.143 37.143 38.484 -1.341 RESID 18 (N): H 9.956 9.956 8.299 1.657 RESID 19 (W): N 119.913 119.913 119.256 0.657 RESID 19 (W): HA 5.058 5.058 5.143 -0.085 RESID 19 (W): C 174.918 174.918 176.418 -1.500 RESID 19 (W): CA 55.376 55.376 55.667 -0.291 RESID 19 (W): CB 27.400 27.400 31.842 -4.442 RESID 19 (W): H 7.057 7.057 7.334 -0.277 RESID 20 (G): N 112.934 112.934 110.679 2.255 RESID 20 (G): C 171.436 171.436 173.604 -2.168 RESID 20 (G): CA 40.940 40.940 45.114 -4.174 RESID 20 (G): H 9.622 9.622 8.960 0.662 RESID 21 (S): N 114.752 114.752 116.280 -1.528 RESID 21 (S): HA 5.686 5.686 4.828 0.858 RESID 21 (S): C 170.314 170.314 173.319 -3.005 RESID 21 (S): CA 55.911 55.911 57.843 -1.932 RESID 21 (S): CB 64.070 64.070 66.126 -2.056 RESID 21 (S): H 8.899 8.899 8.486 0.413 RESID 22 (Y): N 118.001 118.001 120.433 -2.432 RESID 22 (Y): HA 5.300 5.300 4.960 0.340 RESID 22 (Y): C 170.760 170.760 173.181 -2.421 RESID 22 (Y): CA 53.650 53.650 57.037 -3.387 RESID 22 (Y): CB 37.824 37.824 40.124 -2.300 RESID 22 (Y): H 8.807 8.807 8.058 0.749 RESID 23 (S): N 109.826 109.826 115.080 -5.254 RESID 23 (S): HA 4.912 4.912 5.318 -0.406 RESID 23 (S): C 169.918 169.918 173.438 -3.520 RESID 23 (S): CA 55.664 55.664 57.069 -1.405 RESID 23 (S): CB 62.361 62.361 66.836 -4.475 RESID 23 (S): H 8.435 8.435 8.325 0.110 RESID 24 (G): N 103.788 103.788 107.569 -3.781 RESID 24 (G): C 170.240 170.240 173.673 -3.433 RESID 24 (G): CA 42.767 42.767 44.618 -1.851 RESID 24 (G): H 7.339 7.339 8.282 -0.943 RESID 25 (E): N 116.420 116.420 117.943 -1.523 RESID 25 (E): HA 4.109 4.109 3.932 0.177 RESID 25 (E): C 173.683 173.683 176.607 -2.924 RESID 25 (E): CA 53.687 53.687 57.957 -4.270 RESID 25 (E): CB 25.146 25.146 28.470 -3.324 RESID 25 (E): H 8.962 8.962 8.940 0.022 RESID 26 (G): N 106.660 106.660 101.973 4.687 RESID 26 (G): C 171.638 171.638 173.247 -1.609 RESID 26 (G): CA 43.173 43.173 44.635 -1.462 RESID 26 (G): H 8.483 8.483 8.213 0.270 RESID 27 (A): N 123.407 123.407 122.778 0.629 RESID 27 (A): HA 4.647 4.647 4.307 0.340 RESID 27 (A): C 174.232 174.232 176.298 -2.066 RESID 27 (A): CA 49.563 49.563 51.619 -2.056 RESID 27 (A): CB 17.538 17.538 20.537 -2.999 RESID 27 (A): H 7.182 7.182 7.606 -0.424 RESID 28 (K): N 117.590 117.590 120.425 -2.835 RESID 28 (K): HA 4.892 4.892 4.516 0.376 RESID 28 (K): C 171.365 171.365 175.236 -3.871 RESID 28 (K): CA 52.419 52.419 55.723 -3.304 RESID 28 (K): CB 34.544 34.544 34.219 0.325 RESID 28 (K): H 8.650 8.650 8.817 -0.167 RESID 29 (V): N 118.148 118.148 125.219 -7.071 RESID 29 (V): HA 5.241 5.241 3.533 1.708 RESID 29 (V): C 169.809 169.809 175.225 -5.416 RESID 29 (V): CA 57.083 57.083 61.948 -4.865 RESID 29 (V): CB 31.475 31.475 32.687 -1.212 RESID 29 (V): H 8.327 8.327 8.410 -0.083 RESID 30 (S): N 120.964 120.964 120.876 0.088 RESID 30 (S): HA 4.993 4.993 4.736 0.257 RESID 30 (S): C 170.354 170.354 172.268 -1.914 RESID 30 (S): CA 54.438 54.438 58.185 -3.747 RESID 30 (S): CB 63.262 63.262 66.003 -2.741 RESID 30 (S): H 8.797 8.797 8.052 0.745 RESID 31 (T): N 112.970 112.970 120.151 -7.181 RESID 31 (T): HA 5.618 5.618 5.327 0.291 RESID 31 (T): C 171.857 171.857 173.820 -1.963 RESID 31 (T): CA 56.212 56.212 60.882 -4.670 RESID 31 (T): CB 69.719 69.719 70.909 -1.190 RESID 31 (T): H 8.384 8.384 8.314 0.070 RESID 32 (K): N 119.710 119.710 124.608 -4.898 RESID 32 (K): HA 4.726 4.726 4.775 -0.049 RESID 32 (K): C 171.734 171.734 175.090 -3.356 RESID 32 (K): CA 52.973 52.973 54.592 -1.619 RESID 32 (K): CB 34.094 34.094 36.052 -1.958 RESID 32 (K): H 8.530 8.530 8.781 -0.251 RESID 33 (I): N 124.276 124.276 122.255 2.021 RESID 33 (I): HA 4.974 4.974 4.547 0.427 RESID 33 (I): C 173.578 173.578 175.886 -2.308 RESID 33 (I): CA 57.439 57.439 60.938 -3.499 RESID 33 (I): CB 33.463 33.463 38.682 -5.219 RESID 33 (I): H 8.669 8.669 8.472 0.197 RESID 34 (V): N 121.698 121.698 121.791 -0.093 RESID 34 (V): HA 4.867 4.867 4.701 0.166 RESID 34 (V): C 172.702 172.702 174.695 -1.993 RESID 34 (V): CA 56.659 56.659 59.400 -2.741 RESID 34 (V): CB 33.909 33.909 35.439 -1.530 RESID 34 (V): H 8.463 8.463 8.506 -0.043 RESID 35 (S): N 115.704 115.704 117.635 -1.931 RESID 35 (S): HA 4.590 4.590 4.670 -0.080 RESID 35 (S): CA 58.345 58.345 59.320 -0.975 RESID 35 (S): CB 60.619 60.619 63.184 -2.564 RESID 35 (S): H 8.271 8.271 8.379 -0.108 RESID 36 (G): N 113.970 113.970 112.735 1.235 RESID 36 (G): C 170.257 170.257 173.537 -3.280 RESID 36 (G): CA 40.698 40.698 43.264 -2.566 RESID 36 (G): H 9.267 9.267 7.905 1.362 RESID 37 (K): N 129.227 129.227 118.650 10.577 RESID 37 (K): HA 3.355 3.355 4.006 -0.651 RESID 37 (K): C 174.912 174.912 176.440 -1.528 RESID 37 (K): CA 55.555 55.555 57.925 -2.370 RESID 37 (K): CB 29.409 29.409 33.196 -3.787 RESID 37 (K): H 8.484 8.484 8.626 -0.142 RESID 38 (T): N 109.924 109.924 111.671 -1.747 RESID 38 (T): HA 4.398 4.398 4.442 -0.044 RESID 38 (T): C 171.818 171.818 173.857 -2.039 RESID 38 (T): CA 57.223 57.223 61.428 -4.205 RESID 38 (T): CB 67.805 67.805 70.682 -2.877 RESID 38 (T): H 7.549 7.549 7.944 -0.395 RESID 40 (N): N 129.674 129.674 122.458 7.216 RESID 40 (N): HA 5.523 5.523 5.146 0.377 RESID 40 (N): C 173.717 173.717 175.139 -1.422 RESID 40 (N): CA 50.322 50.322 52.325 -2.003 RESID 40 (N): CB 38.188 38.188 41.301 -3.113 RESID 40 (N): H 10.958 10.958 8.740 2.218 RESID 41 (G): N 111.261 111.261 106.286 4.975 RESID 41 (G): C 166.652 166.652 171.974 -5.322 RESID 41 (G): CA 41.711 41.711 44.563 -2.852 RESID 41 (G): H 9.674 9.674 8.736 0.938 RESID 42 (M): N 119.165 119.165 119.763 -0.598 RESID 42 (M): HA 4.849 4.849 5.308 -0.459 RESID 42 (M): C 171.154 171.154 173.447 -2.293 RESID 42 (M): CA 51.503 51.503 54.274 -2.771 RESID 42 (M): CB 33.293 33.293 37.060 -3.768 RESID 42 (M): H 7.550 7.550 8.781 -1.231 RESID 43 (E): N 128.221 128.221 124.281 3.940 RESID 43 (E): HA 4.866 4.866 5.415 -0.549 RESID 43 (E): C 172.612 172.612 174.377 -1.765 RESID 43 (E): CA 51.679 51.679 54.132 -2.453 RESID 43 (E): CB 30.396 30.396 33.733 -3.337 RESID 43 (E): H 9.355 9.355 9.237 0.118 RESID 44 (V): N 131.011 131.011 121.387 9.624 RESID 44 (V): HA 4.362 4.362 5.162 -0.800 RESID 44 (V): C 171.752 171.752 173.435 -1.683 RESID 44 (V): CA 58.335 58.335 60.009 -1.674 RESID 44 (V): CB 28.950 28.950 35.574 -6.624 RESID 44 (V): H 9.002 9.002 8.852 0.150 RESID 45 (S): N 120.764 120.764 121.807 -1.043 RESID 45 (S): HA 4.975 4.975 5.066 -0.091 RESID 45 (S): C 170.500 170.500 172.426 -1.926 RESID 45 (S): CA 53.547 53.547 56.312 -2.765 RESID 45 (S): CB 61.650 61.650 65.467 -3.817 RESID 45 (S): H 8.511 8.511 8.899 -0.388 RESID 46 (Y): N 123.478 123.478 122.603 0.875 RESID 46 (Y): HA 5.275 5.275 5.185 0.090 RESID 46 (Y): C 171.644 171.644 175.502 -3.858 RESID 46 (Y): CA 52.235 52.235 57.112 -4.877 RESID 46 (Y): CB 37.465 37.465 43.592 -6.127 RESID 46 (Y): H 8.511 8.511 8.908 -0.397 RESID 47 (T): N 118.641 118.641 120.025 -1.384 RESID 47 (T): HA 4.793 4.793 4.445 0.348 RESID 47 (T): C 171.614 171.614 174.316 -2.702 RESID 47 (T): CA 58.267 58.267 62.566 -4.298 RESID 47 (T): CB 68.820 68.820 69.859 -1.039 RESID 47 (T): H 8.935 8.935 8.147 0.788 RESID 48 (G): N 112.467 112.467 112.764 -0.297 RESID 48 (G): C 170.521 170.521 172.045 -1.524 RESID 48 (G): CA 42.076 42.076 42.934 -0.858 RESID 48 (G): H 7.723 7.723 8.195 -0.472 RESID 49 (T): N 106.823 106.823 111.247 -4.424 RESID 49 (T): HA 4.913 4.913 4.345 0.568 RESID 49 (T): C 172.529 172.529 174.962 -2.433 RESID 49 (T): CA 57.385 57.385 59.868 -2.483 RESID 49 (T): CB 69.609 69.609 70.901 -1.292 RESID 49 (T): H 8.019 8.019 5.884 2.135 RESID 51 (D): N 118.095 118.095 120.160 -2.065 RESID 51 (D): HA 5.004 5.004 4.816 0.188 RESID 51 (D): C 172.913 172.913 176.238 -3.325 RESID 51 (D): CA 52.245 52.245 54.387 -2.142 RESID 51 (D): CB 38.770 38.770 42.024 -3.254 RESID 51 (D): H 8.613 8.613 8.381 0.232 RESID 52 (G): N 107.075 107.075 107.672 -0.597 RESID 52 (G): C 169.748 169.748 173.199 -3.451 RESID 52 (G): CA 42.906 42.906 44.626 -1.720 RESID 52 (G): H 7.651 7.651 8.187 -0.536 RESID 53 (Y): N 112.556 112.556 114.635 -2.079 RESID 53 (Y): HA 3.621 3.621 4.392 -0.771 RESID 53 (Y): C 169.219 169.219 173.259 -4.040 RESID 53 (Y): CA 52.106 52.106 55.868 -3.763 RESID 53 (Y): CB 39.030 39.030 39.328 -0.298 RESID 53 (Y): H 6.918 6.918 7.879 -0.961 RESID 54 (W): N 112.748 112.748 117.817 -5.069 RESID 54 (W): HA 5.379 5.379 5.504 -0.125 RESID 54 (W): C 171.085 171.085 176.115 -5.030 RESID 54 (W): CA 52.260 52.260 54.980 -2.720 RESID 54 (W): CB 29.975 29.975 31.204 -1.229 RESID 54 (W): H 6.406 6.406 7.482 -1.076 RESID 55 (G): N 108.552 108.552 105.773 2.779 RESID 55 (G): C 168.023 168.023 172.284 -4.261 RESID 55 (G): CA 43.448 43.448 45.669 -2.221 RESID 55 (G): H 8.689 8.689 8.791 -0.102 RESID 56 (T): N 113.376 113.376 114.401 -1.025 RESID 56 (T): HA 5.868 5.868 4.698 1.170 RESID 56 (T): C 170.376 170.376 172.783 -2.407 RESID 56 (T): CA 57.238 57.238 61.983 -4.745 RESID 56 (T): CB 69.053 69.053 72.544 -3.491 RESID 56 (T): H 9.518 9.518 8.278 1.240 RESID 57 (V): N 123.361 123.361 122.465 0.896 RESID 57 (V): HA 5.453 5.453 4.030 1.423 RESID 57 (V): C 169.082 169.082 173.872 -4.790 RESID 57 (V): CA 56.049 56.049 61.547 -5.498 RESID 57 (V): CB 33.347 33.347 34.818 -1.470 RESID 57 (V): H 8.956 8.956 8.531 0.425 RESID 58 (Y): N 131.224 131.224 127.917 3.307 RESID 58 (Y): HA 4.576 4.576 5.308 -0.732 RESID 58 (Y): C 172.050 172.050 173.463 -1.413 RESID 58 (Y): CA 51.582 51.582 56.615 -5.033 RESID 58 (Y): CB 34.961 34.961 41.445 -6.484 RESID 58 (Y): H 8.641 8.641 7.988 0.653 RESID 59 (S): N 123.126 123.126 124.121 -0.995 RESID 59 (S): HA 4.304 4.304 4.996 -0.692 RESID 59 (S): C 170.891 170.891 174.300 -3.409 RESID 59 (S): CA 55.452 55.452 56.773 -1.321 RESID 59 (S): CB 60.048 60.048 64.040 -3.992 RESID 59 (S): H 8.217 8.217 8.804 -0.587 RESID 60 (L): N 126.809 126.809 130.125 -3.316 RESID 60 (L): HA 4.253 4.253 4.657 -0.404 RESID 60 (L): C 173.994 173.994 176.016 -2.022 RESID 60 (L): CA 50.050 50.050 54.961 -4.911 RESID 60 (L): CB 39.357 39.357 42.298 -2.942 RESID 60 (L): H 7.838 7.838 8.204 -0.366 RESID 61 (P): HA 4.573 4.573 4.382 0.191 RESID 61 (P): C 173.514 173.514 176.363 -2.849 RESID 61 (P): CA 61.252 61.252 64.256 -3.004 RESID 61 (P): CB 29.315 29.315 32.236 -2.921 RESID 62 (D): N 115.943 115.943 117.663 -1.720 RESID 62 (D): HA 4.839 4.839 4.877 -0.038 RESID 62 (D): C 172.949 172.949 176.084 -3.135 RESID 62 (D): CA 50.706 50.706 53.707 -3.001 RESID 62 (D): CB 40.031 40.031 42.420 -2.389 RESID 62 (D): H 7.018 7.018 8.150 -1.132 RESID 63 (G): N 112.680 112.680 110.953 1.727 RESID 63 (G): C 170.273 170.273 172.649 -2.376 RESID 63 (G): CA 43.001 43.001 44.757 -1.756 RESID 63 (G): H 8.417 8.417 8.713 -0.296 RESID 64 (D): N 115.221 115.221 119.842 -4.621 RESID 64 (D): HA 5.293 5.293 4.961 0.332 RESID 64 (D): C 174.354 174.354 175.229 -0.875 RESID 64 (D): CA 50.267 50.267 52.366 -2.099 RESID 64 (D): CB 37.340 37.340 42.038 -4.698 RESID 64 (D): H 7.766 7.766 7.551 0.215 RESID 65 (W): N 130.747 130.747 125.089 5.658 RESID 65 (W): HA 5.431 5.431 5.059 0.372 RESID 65 (W): C 173.930 173.930 177.163 -3.233 RESID 65 (W): CA 52.044 52.044 55.185 -3.142 RESID 65 (W): CB 26.607 26.607 29.830 -3.223 RESID 65 (W): H 9.687 9.687 8.686 1.001 RESID 66 (S): N 114.151 114.151 118.333 -4.182 RESID 66 (S): HA 4.041 4.041 4.035 0.006 RESID 66 (S): CA 59.812 59.812 61.572 -1.760 RESID 66 (S): CB 60.892 60.892 62.557 -1.665 RESID 66 (S): H 8.568 8.568 7.919 0.649 RESID 70 (K): N 117.090 117.090 115.053 2.037 RESID 70 (K): HA 4.398 4.398 4.651 -0.253 RESID 70 (K): C 170.030 170.030 174.495 -4.465 RESID 70 (K): CA 50.859 50.859 54.912 -4.053 RESID 70 (K): CB 34.956 34.956 36.433 -1.477 RESID 70 (K): H 8.308 8.308 7.535 0.773 RESID 71 (I): N 118.764 118.764 120.207 -1.443 RESID 71 (I): HA 5.214 5.214 4.428 0.786 RESID 71 (I): C 169.396 169.396 174.068 -4.672 RESID 71 (I): CA 55.333 55.333 59.517 -4.184 RESID 71 (I): CB 39.646 39.646 40.937 -1.291 RESID 71 (I): H 7.816 7.816 8.172 -0.356 RESID 72 (S): N 120.952 120.952 118.114 2.838 RESID 72 (S): HA 5.852 5.852 4.843 1.009 RESID 72 (S): C 170.208 170.208 172.475 -2.267 RESID 72 (S): CA 52.457 52.457 56.113 -3.656 RESID 72 (S): CB 64.125 64.125 64.979 -0.854 RESID 72 (S): H 9.237 9.237 8.518 0.719 RESID 73 (F): N 117.161 117.161 119.899 -2.738 RESID 73 (F): HA 5.371 5.371 5.698 -0.327 RESID 73 (F): C 170.381 170.381 173.642 -3.261 RESID 73 (F): CA 53.797 53.797 54.736 -0.939 RESID 73 (F): CB 38.572 38.572 41.245 -2.673 RESID 73 (F): H 8.093 8.093 7.986 0.107 RESID 74 (D): N 120.210 120.210 121.427 -1.217 RESID 74 (D): HA 6.154 6.154 5.370 0.784 RESID 74 (D): C 173.653 173.653 174.698 -1.045 RESID 74 (D): CA 50.896 50.896 53.871 -2.975 RESID 74 (D): CB 41.487 41.487 42.959 -1.472 RESID 74 (D): H 8.993 8.993 8.822 0.171 RESID 75 (I): N 121.051 121.051 126.653 -5.602 RESID 75 (I): HA 6.253 6.253 4.915 1.338 RESID 75 (I): C 171.229 171.229 173.022 -1.793 RESID 75 (I): CA 57.521 57.521 60.393 -2.872 RESID 75 (I): CB 41.521 41.521 40.415 1.106 RESID 75 (I): H 9.681 9.681 7.931 1.750 RESID 76 (K): N 124.693 124.693 125.213 -0.520 RESID 76 (K): HA 4.831 4.831 4.790 0.041 RESID 76 (K): C 172.283 172.283 174.083 -1.800 RESID 76 (K): CA 53.402 53.402 54.843 -1.441 RESID 76 (K): CB 32.722 32.722 33.628 -0.906 RESID 76 (K): H 8.454 8.454 8.450 0.004 RESID 77 (S): N 118.916 118.916 115.010 3.906 RESID 77 (S): HA 4.816 4.816 4.845 -0.029 RESID 77 (S): C 172.741 172.741 174.018 -1.277 RESID 77 (S): CA 55.341 55.341 58.758 -3.417 RESID 77 (S): CB 61.792 61.792 63.995 -2.203 RESID 77 (S): H 9.236 9.236 8.590 0.646 RESID 78 (V): N 120.723 120.723 118.899 1.824 RESID 78 (V): HA 4.334 4.334 4.413 -0.079 RESID 78 (V): C 172.941 172.941 174.578 -1.637 RESID 78 (V): CA 59.795 59.795 61.127 -1.332 RESID 78 (V): CB 30.268 30.268 34.078 -3.810 RESID 78 (V): H 8.132 8.132 8.526 -0.394 RESID 79 (D): N 119.240 119.240 119.149 0.091 RESID 79 (D): HA 4.741 4.741 4.738 0.003 RESID 79 (D): C 174.199 174.199 175.610 -1.411 RESID 79 (D): CA 51.112 51.112 54.575 -3.463 RESID 79 (D): CB 39.073 39.073 43.041 -3.968 RESID 79 (D): H 8.190 8.190 7.530 0.660 RESID 80 (G): N 108.323 108.323 113.630 -5.307 RESID 80 (G): C 171.858 171.858 173.980 -2.122 RESID 80 (G): CA 43.103 43.103 45.837 -2.734 RESID 80 (G): H 8.275 8.275 8.530 -0.255 RESID 81 (S): N 116.291 116.291 115.398 0.893 RESID 81 (S): HA 4.588 4.588 4.887 -0.299 RESID 81 (S): C 171.588 171.588 172.976 -1.388 RESID 81 (S): CA 55.552 55.552 57.222 -1.670 RESID 81 (S): CB 61.910 61.910 65.329 -3.419 RESID 81 (S): H 8.201 8.201 7.331 0.870 RESID 82 (A): N 128.019 128.019 125.490 2.529 RESID 82 (A): HA 4.962 4.962 4.833 0.129 RESID 82 (A): C 173.332 173.332 176.751 -3.419 RESID 82 (A): CA 49.079 49.079 51.692 -2.613 RESID 82 (A): CB 16.570 16.570 19.742 -3.172 RESID 82 (A): H 8.613 8.613 8.451 0.162 RESID 83 (N): N 119.651 119.651 117.651 2.000 RESID 83 (N): HA 5.062 5.062 4.644 0.417 RESID 83 (N): C 170.848 170.848 174.716 -3.868 RESID 83 (N): CA 50.760 50.760 52.607 -1.847 RESID 83 (N): CB 38.789 38.789 39.285 -0.496 RESID 83 (N): H 8.153 8.153 7.988 0.165 RESID 84 (E): N 127.150 127.150 120.285 6.865 RESID 84 (E): HA 4.712 4.712 4.628 0.084 RESID 84 (E): C 171.647 171.647 176.236 -4.589 RESID 84 (E): CA 54.772 54.772 56.539 -1.767 RESID 84 (E): CB 28.701 28.701 30.703 -2.002 RESID 84 (E): H 8.122 8.122 8.599 -0.477 RESID 85 (I): N 117.590 117.590 118.308 -0.718 RESID 85 (I): HA 4.633 4.633 4.642 -0.009 RESID 85 (I): C 171.902 171.902 174.087 -2.185 RESID 85 (I): CA 58.031 58.031 58.680 -0.649 RESID 85 (I): CB 40.252 40.252 42.055 -1.803 RESID 85 (I): H 8.910 8.910 8.891 0.019 RESID 86 (R): N 116.697 116.697 120.567 -3.870 RESID 86 (R): HA 5.396 5.396 4.892 0.504 RESID 86 (R): C 171.787 171.787 175.645 -3.858 RESID 86 (R): CA 53.115 53.115 54.568 -1.453 RESID 86 (R): CB 32.062 32.062 31.710 0.352 RESID 86 (R): H 9.149 9.149 8.348 0.801 RESID 87 (F): N 123.607 123.607 124.266 -0.659 RESID 87 (F): HA 5.488 5.488 4.826 0.662 RESID 87 (F): CA 53.817 53.817 59.213 -5.396 RESID 87 (F): CB 40.112 40.112 39.813 0.299 RESID 87 (F): H 9.235 9.235 8.702 0.533 RESID 88 (M): N 129.893 129.893 121.894 7.999 RESID 88 (M): HA 5.836 5.836 5.454 0.382 RESID 88 (M): C 170.768 170.768 174.291 -3.523 RESID 88 (M): CA 51.118 51.118 53.559 -2.441 RESID 88 (M): CB 37.224 37.224 36.770 0.454 RESID 88 (M): H 8.868 8.868 8.830 0.038 RESID 89 (I): N 124.630 124.630 124.407 0.223 RESID 89 (I): HA 4.538 4.538 4.970 -0.432 RESID 89 (I): C 171.047 171.047 173.716 -2.669 RESID 89 (I): CA 57.971 57.971 59.742 -1.771 RESID 89 (I): CB 38.920 38.920 42.333 -3.413 RESID 89 (I): H 9.258 9.258 9.205 0.053 RESID 90 (A): N 128.743 128.743 128.897 -0.154 RESID 90 (A): HA 5.666 5.666 5.139 0.527 RESID 90 (A): C 176.041 176.041 175.768 0.273 RESID 90 (A): CA 46.821 46.821 49.908 -3.087 RESID 90 (A): CB 18.331 18.331 20.853 -2.522 RESID 90 (A): H 8.749 8.749 9.083 -0.334 RESID 91 (E): N 121.616 121.616 126.263 -4.647 RESID 91 (E): HA 4.718 4.718 4.569 0.149 RESID 91 (E): C 174.217 174.217 176.964 -2.747 RESID 91 (E): CA 53.143 53.143 55.215 -2.072 RESID 91 (E): CB 29.847 29.847 32.139 -2.292 RESID 91 (E): H 8.749 8.749 8.908 -0.159 RESID 92 (K): N 117.975 117.975 125.228 -7.253 RESID 92 (K): HA 4.369 4.369 4.290 0.079 RESID 92 (K): C 174.743 174.743 175.914 -1.171 RESID 92 (K): CA 54.360 54.360 57.242 -2.882 RESID 92 (K): CB 30.656 30.656 33.293 -2.637 RESID 92 (K): H 8.014 8.014 8.464 -0.450 RESID 93 (S): N 115.092 115.092 115.765 -0.673 RESID 93 (S): HA 4.215 4.215 4.670 -0.455 RESID 93 (S): C 174.964 174.964 177.180 -2.216 RESID 93 (S): CA 53.874 53.874 57.559 -3.685 RESID 93 (S): CB 61.736 61.736 64.333 -2.597 RESID 93 (S): H 8.083 8.083 8.410 -0.327 RESID 94 (I): N 121.880 121.880 122.987 -1.107 RESID 94 (I): HA 4.386 4.386 4.098 0.288 RESID 94 (I): C 174.020 174.020 176.174 -2.154 RESID 94 (I): CA 60.345 60.345 62.453 -2.108 RESID 94 (I): CB 36.001 36.001 37.663 -1.662 RESID 94 (I): H 9.150 9.150 8.913 0.237 RESID 95 (N): N 117.349 117.349 119.035 -1.686 RESID 95 (N): HA 5.055 5.055 4.837 0.218 RESID 95 (N): C 173.659 173.659 175.772 -2.113 RESID 95 (N): CA 49.387 49.387 52.742 -3.356 RESID 95 (N): CB 36.666 36.666 38.850 -2.184 RESID 95 (N): H 8.163 8.163 8.250 -0.087 RESID 96 (G): N 106.957 106.957 108.614 -1.657 RESID 96 (G): C 170.704 170.704 173.813 -3.109 RESID 96 (G): CA 43.319 43.319 45.792 -2.473 RESID 96 (G): H 7.530 7.530 7.835 -0.305 RESID 97 (V): N 119.393 119.393 120.701 -1.308 RESID 97 (V): HA 4.354 4.354 4.384 -0.030 RESID 97 (V): C 173.622 173.622 175.661 -2.039 RESID 97 (V): CA 59.142 59.142 60.872 -1.730 RESID 97 (V): CB 30.771 30.771 34.445 -3.674 RESID 97 (V): H 7.650 7.650 7.184 0.466 RESID 98 (G): N 115.075 115.075 114.148 0.927 RESID 98 (G): C 170.065 170.065 174.707 -4.642 RESID 98 (G): CA 42.739 42.739 45.633 -2.894 RESID 98 (G): H 8.712 8.712 8.538 0.174 RESID 99 (D): N 119.064 119.064 123.888 -4.824 RESID 99 (D): HA 4.675 4.675 4.669 0.006 RESID 99 (D): C 172.502 172.502 177.322 -4.820 RESID 99 (D): CA 50.581 50.581 54.552 -3.971 RESID 99 (D): CB 39.195 39.195 41.071 -1.876 RESID 99 (D): H 8.746 8.746 8.560 0.186 RESID 100 (G): N 109.333 109.333 109.171 0.162 RESID 100 (G): C 167.638 167.638 173.751 -6.113 RESID 100 (G): CA 40.109 40.109 45.897 -5.787 RESID 100 (G): H 8.285 8.285 7.636 0.649 RESID 101 (E): N 120.835 120.835 124.657 -3.822 RESID 101 (E): HA 4.727 4.727 4.736 -0.009 RESID 101 (E): C 173.652 173.652 174.958 -1.306 RESID 101 (E): CA 55.449 55.449 54.789 0.660 RESID 101 (E): CB 31.014 31.014 32.180 -1.166 RESID 101 (E): H 8.339 8.339 8.100 0.239 RESID 102 (H): N 126.597 126.597 126.959 -0.362 RESID 102 (H): HA 5.406 5.406 5.146 0.260 RESID 102 (H): C 174.479 174.479 173.231 1.248 RESID 102 (H): CA 52.912 52.912 54.747 -1.835 RESID 102 (H): CB 33.756 33.756 31.913 1.843 RESID 102 (H): H 10.029 10.029 8.727 1.302 RESID 103 (W): N 125.616 125.616 126.516 -0.900 RESID 103 (W): HA 5.031 5.031 5.386 -0.355 RESID 103 (W): C 173.236 173.236 174.852 -1.616 RESID 103 (W): CA 54.833 54.833 55.683 -0.850 RESID 103 (W): CB 29.190 29.190 32.345 -3.155 RESID 103 (W): H 9.242 9.242 8.963 0.279 RESID 104 (V): N 114.086 114.086 116.916 -2.830 RESID 104 (V): HA 6.133 6.133 5.352 0.781 RESID 104 (V): C 173.194 173.194 174.644 -1.450 RESID 104 (V): CA 57.329 57.329 59.295 -1.966 RESID 104 (V): CB 35.443 35.443 35.336 0.107 RESID 104 (V): H 10.273 10.273 9.384 0.889 RESID 105 (Y): N 123.278 123.278 122.261 1.017 RESID 105 (Y): HA 4.660 4.660 4.855 -0.195 RESID 105 (Y): C 172.030 172.030 176.964 -4.934 RESID 105 (Y): CA 56.722 56.722 56.059 0.663 RESID 105 (Y): CB 40.973 40.973 39.285 1.688 RESID 105 (Y): H 9.219 9.219 7.773 1.446 RESID 106 (S): N 123.619 123.619 114.715 8.904 RESID 106 (S): HA 5.226 5.226 5.187 0.039 RESID 106 (S): C 170.291 170.291 173.315 -3.024 RESID 106 (S): CA 56.800 56.800 57.685 -0.885 RESID 106 (S): CB 61.265 61.265 64.620 -3.354 RESID 106 (S): H 7.768 7.768 8.539 -0.771 RESID 107 (I): N 120.192 120.192 124.860 -4.668 RESID 107 (I): HA 4.759 4.759 4.503 0.256 RESID 107 (I): C 171.471 171.471 173.091 -1.620 RESID 107 (I): CA 57.011 57.011 60.593 -3.582 RESID 107 (I): CB 39.759 39.759 41.922 -2.163 RESID 107 (I): H 8.942 8.942 9.251 -0.309 RESID 108 (T): N 118.723 118.723 120.046 -1.323 RESID 108 (T): HA 5.017 5.017 4.998 0.019 RESID 108 (T): C 170.359 170.359 172.707 -2.348 RESID 108 (T): CA 56.686 56.686 58.314 -1.628 RESID 108 (T): CB 67.488 67.488 69.879 -2.391 RESID 108 (T): H 8.718 8.718 8.269 0.449 RESID 109 (P): HA 4.410 4.410 4.519 -0.109 RESID 109 (P): C 171.443 171.443 176.093 -4.650 RESID 109 (P): CA 59.824 59.824 62.455 -2.631 RESID 109 (P): CB 29.978 29.978 32.976 -2.998 RESID 110 (D): N 122.785 122.785 121.458 1.327 RESID 110 (D): HA 5.148 5.148 4.733 0.415 RESID 110 (D): C 174.113 174.113 177.021 -2.908 RESID 110 (D): CA 50.056 50.056 54.149 -4.093 RESID 110 (D): CB 40.689 40.689 42.886 -2.197 RESID 110 (D): H 9.061 9.061 8.583 0.478 RESID 111 (S): N 112.595 112.595 113.165 -0.570 RESID 111 (S): HA 4.432 4.432 4.334 0.098 RESID 111 (S): CA 58.333 58.333 58.811 -0.478 RESID 111 (S): CB 61.046 61.046 63.436 -2.390 RESID 111 (S): H 8.435 8.435 8.492 -0.057 RESID 112 (S): N 116.615 116.615 114.722 1.893 RESID 112 (S): HA 4.862 4.862 4.663 0.199 RESID 112 (S): C 170.519 170.519 173.183 -2.664 RESID 112 (S): CA 54.017 54.017 56.819 -2.803 RESID 112 (S): CB 62.948 62.948 65.095 -2.147 RESID 112 (S): H 8.035 8.035 7.566 0.469 RESID 113 (W): N 120.576 120.576 126.198 -5.622 RESID 113 (W): HA 4.554 4.554 4.424 0.130 RESID 113 (W): C 174.599 174.599 175.222 -0.623 RESID 113 (W): CA 56.882 56.882 57.527 -0.645 RESID 113 (W): CB 27.360 27.360 29.573 -2.212 RESID 113 (W): H 8.318 8.318 8.569 -0.251 RESID 114 (K): N 123.372 123.372 126.956 -3.584 RESID 114 (K): HA 4.894 4.894 4.683 0.211 RESID 114 (K): C 172.772 172.772 174.851 -2.079 RESID 114 (K): CA 52.948 52.948 55.327 -2.379 RESID 114 (K): CB 34.250 34.250 36.539 -2.289 RESID 114 (K): H 8.782 8.782 7.943 0.839 RESID 115 (T): N 120.929 120.929 117.951 2.978 RESID 115 (T): HA 5.226 5.226 4.864 0.362 RESID 115 (T): C 171.778 171.778 174.596 -2.818 RESID 115 (T): CA 59.671 59.671 62.829 -3.158 RESID 115 (T): CB 66.938 66.938 69.487 -2.549 RESID 115 (T): H 8.689 8.689 8.458 0.231 RESID 116 (I): N 131.929 131.929 127.999 3.930 RESID 116 (I): HA 4.184 4.184 4.351 -0.167 RESID 116 (I): C 171.012 171.012 175.002 -3.990 RESID 116 (I): CA 56.357 56.357 58.940 -2.583 RESID 116 (I): CB 34.331 34.331 37.168 -2.837 RESID 116 (I): H 9.470 9.470 9.247 0.223 RESID 117 (E): N 124.514 124.514 126.932 -2.418 RESID 117 (E): HA 4.870 4.870 4.350 0.520 RESID 117 (E): C 173.332 173.332 175.982 -2.650 RESID 117 (E): CA 51.798 51.798 57.243 -5.445 RESID 117 (E): CB 29.693 29.693 29.966 -0.273 RESID 117 (E): H 8.089 8.089 8.527 -0.438 RESID 118 (I): N 125.005 125.005 124.978 0.027 RESID 118 (I): HA 4.423 4.423 4.402 0.021 RESID 118 (I): C 171.765 171.765 173.247 -1.482 RESID 118 (I): CA 55.640 55.640 58.126 -2.486 RESID 118 (I): CB 37.429 37.429 40.101 -2.672 RESID 118 (I): H 9.322 9.322 8.395 0.927 RESID 119 (P): HA 4.837 4.837 4.597 0.240 RESID 119 (P): C 176.780 176.780 178.083 -1.303 RESID 119 (P): CA 59.404 59.404 62.057 -2.653 RESID 119 (P): CB 29.065 29.065 32.314 -3.249 RESID 120 (F): N 124.627 124.627 116.876 7.751 RESID 120 (F): HA 4.994 4.994 4.759 0.235 RESID 120 (F): C 175.402 175.402 177.123 -1.721 RESID 120 (F): CA 59.272 59.272 59.542 -0.270 RESID 120 (F): CB 35.245 35.245 37.819 -2.574 RESID 120 (F): H 8.160 8.160 8.200 -0.040 RESID 121 (S): N 110.551 110.551 113.620 -3.069 RESID 121 (S): HA 4.647 4.647 4.471 0.176 RESID 121 (S): C 173.187 173.187 175.278 -2.091 RESID 121 (S): CA 57.359 57.359 59.670 -2.311 RESID 121 (S): CB 60.639 60.639 62.352 -1.713 RESID 121 (S): H 8.367 8.367 8.126 0.241 RESID 122 (S): N 117.166 117.166 117.456 -0.290 RESID 122 (S): HA 4.946 4.946 4.457 0.489 RESID 122 (S): C 172.296 172.296 173.865 -1.569 RESID 122 (S): CA 57.525 57.525 59.775 -2.250 RESID 122 (S): CB 61.716 61.716 63.939 -2.223 RESID 122 (S): H 8.537 8.537 7.595 0.942 RESID 123 (F): N 119.840 119.840 121.726 -1.886 RESID 123 (F): HA 4.647 4.647 4.991 -0.344 RESID 123 (F): C 173.527 173.527 175.888 -2.361 RESID 123 (F): CA 58.778 58.778 59.428 -0.650 RESID 123 (F): CB 38.547 38.547 40.129 -1.581 RESID 123 (F): H 7.807 7.807 7.567 0.240 RESID 124 (R): N 120.098 120.098 121.644 -1.546 RESID 124 (R): HA 5.341 5.341 5.106 0.235 RESID 124 (R): C 172.631 172.631 175.162 -2.531 RESID 124 (R): CA 51.325 51.325 53.709 -2.384 RESID 124 (R): CB 30.721 30.721 33.840 -3.119 RESID 124 (R): H 9.297 9.297 9.313 -0.016 RESID 125 (R): N 126.739 126.739 121.619 5.120 RESID 125 (R): HA 2.962 2.962 3.988 -1.026 RESID 125 (R): C 174.319 174.319 175.872 -1.553 RESID 125 (R): CA 55.036 55.036 55.561 -0.525 RESID 125 (R): CB 27.348 27.348 30.361 -3.013 RESID 125 (R): H 8.611 8.611 8.502 0.109 RESID 126 (R): N 126.556 126.556 124.063 2.493 RESID 126 (R): HA 3.964 3.964 4.226 -0.262 RESID 126 (R): C 174.021 174.021 175.249 -1.228 RESID 126 (R): CA 55.538 55.538 55.979 -0.441 RESID 126 (R): CB 29.739 29.739 30.060 -0.321 RESID 126 (R): H 7.917 7.917 8.290 -0.373 RESID 127 (L): N 124.550 124.550 126.560 -2.010 RESID 127 (L): HA 4.654 4.654 4.477 0.177 RESID 127 (L): C 175.775 175.775 176.909 -1.134 RESID 127 (L): CA 53.208 53.208 55.340 -2.132 RESID 127 (L): CB 41.378 41.378 42.511 -1.133 RESID 127 (L): H 8.817 8.817 8.549 0.268 RESID 128 (D): N 116.209 116.209 119.798 -3.589 RESID 128 (D): HA 4.549 4.549 4.534 0.015 RESID 128 (D): C 172.491 172.491 175.350 -2.859 RESID 128 (D): CA 52.492 52.492 55.885 -3.393 RESID 128 (D): CB 36.582 36.582 41.171 -4.589 RESID 128 (D): H 9.072 9.072 8.179 0.893 RESID 129 (Y): N 119.329 119.329 117.746 1.583 RESID 129 (Y): HA 4.353 4.353 4.576 -0.223 RESID 129 (Y): C 169.992 169.992 172.869 -2.877 RESID 129 (Y): CA 56.345 56.345 57.404 -1.059 RESID 129 (Y): CB 38.447 38.447 40.444 -1.997 RESID 129 (Y): H 7.002 7.002 7.441 -0.439 RESID 130 (Q): N 121.469 121.469 123.765 -2.296 RESID 130 (Q): HA 3.909 3.909 3.373 0.536 RESID 130 (Q): C 170.223 170.223 172.933 -2.710 RESID 130 (Q): CA 49.789 49.789 52.320 -2.531 RESID 130 (Q): CB 29.625 29.625 31.863 -2.238 RESID 130 (Q): H 6.288 6.288 7.809 -1.521 RESID 132 (P): HA 4.410 4.410 4.360 0.050 RESID 132 (P): C 175.720 175.720 177.229 -1.509 RESID 132 (P): CA 62.073 62.073 63.848 -1.775 RESID 132 (P): CB 29.115 29.115 32.020 -2.905 RESID 133 (G): N 104.558 104.558 108.107 -3.549 RESID 133 (G): C 171.229 171.229 173.888 -2.659 RESID 133 (G): CA 42.515 42.515 43.712 -1.197 RESID 133 (G): H 8.298 8.298 8.435 -0.137 RESID 134 (Q): N 116.684 116.684 119.258 -2.574 RESID 134 (Q): HA 4.367 4.367 4.323 0.044 RESID 134 (Q): C 172.815 172.815 174.959 -2.144 RESID 134 (Q): CA 53.804 53.804 55.134 -1.330 RESID 134 (Q): CB 24.866 24.866 29.165 -4.299 RESID 134 (Q): H 7.273 7.273 7.483 -0.210 RESID 135 (D): N 118.688 118.688 120.175 -1.487 RESID 135 (D): HA 4.362 4.362 4.552 -0.190 RESID 135 (D): C 174.301 174.301 176.219 -1.918 RESID 135 (D): CA 51.810 51.810 53.794 -1.984 RESID 135 (D): CB 36.904 36.904 41.048 -4.144 RESID 135 (D): H 8.844 8.844 8.603 0.241 RESID 136 (M): N 114.721 114.721 125.073 -10.352 RESID 136 (M): HA 4.035 4.035 4.474 -0.439 RESID 136 (M): C 174.252 174.252 176.044 -1.792 RESID 136 (M): CA 54.461 54.461 53.923 0.538 RESID 136 (M): CB 29.439 29.439 31.596 -2.157 RESID 136 (M): H 7.585 7.585 8.765 -1.180 RESID 137 (S): N 118.130 118.130 114.977 3.153 RESID 137 (S): HA 4.392 4.392 4.514 -0.122 RESID 137 (S): C 174.811 174.811 175.923 -1.112 RESID 137 (S): CA 57.841 57.841 59.150 -1.309 RESID 137 (S): CB 62.369 62.369 64.212 -1.843 RESID 137 (S): H 9.140 9.140 8.054 1.086 RESID 138 (G): N 114.534 114.534 112.395 2.139 RESID 138 (G): C 170.903 170.903 173.928 -3.025 RESID 138 (G): CA 44.197 44.197 46.209 -2.012 RESID 138 (G): H 10.549 10.549 8.760 1.789 RESID 139 (T): N 112.564 112.564 115.101 -2.537 RESID 139 (T): HA 4.538 4.538 4.716 -0.178 RESID 139 (T): C 168.086 168.086 173.199 -5.113 RESID 139 (T): CA 57.132 57.132 60.508 -3.376 RESID 139 (T): CB 68.854 68.854 71.810 -2.956 RESID 139 (T): H 8.504 8.504 7.673 0.831 RESID 140 (L): N 129.971 129.971 121.784 8.187 RESID 140 (L): HA 3.771 3.771 4.394 -0.623 RESID 140 (L): C 172.175 172.175 175.622 -3.447 RESID 140 (L): CA 51.335 51.335 53.533 -2.198 RESID 140 (L): CB 35.872 35.872 41.660 -5.788 RESID 140 (L): H 7.900 7.900 7.682 0.218 RESID 141 (D): N 132.200 132.200 126.378 5.822 RESID 141 (D): HA 4.704 4.704 4.648 0.056 RESID 141 (D): C 172.137 172.137 175.805 -3.668 RESID 141 (D): CA 51.692 51.692 53.337 -1.645 RESID 141 (D): CB 38.561 38.561 41.066 -2.505 RESID 141 (D): H 9.101 9.101 8.658 0.443 RESID 142 (L): N 122.667 122.667 124.700 -2.033 RESID 142 (L): HA 3.740 3.740 3.900 -0.160 RESID 142 (L): CA 53.747 53.747 53.446 0.301 RESID 142 (L): CB 39.898 39.898 39.118 0.780 RESID 142 (L): H 7.799 7.799 8.431 -0.632 RESID 143 (D): N 112.789 112.789 119.041 -6.252 RESID 143 (D): HA 4.916 4.916 4.739 0.177 RESID 143 (D): C 173.547 173.547 175.661 -2.114 RESID 143 (D): CA 51.101 51.101 54.594 -3.493 RESID 143 (D): CB 37.298 37.298 43.189 -5.891 RESID 143 (D): H 8.473 8.473 7.720 0.753 RESID 144 (N): N 120.743 120.743 116.103 4.640 RESID 144 (N): HA 5.079 5.079 4.754 0.325 RESID 144 (N): C 171.278 171.278 173.602 -2.324 RESID 144 (N): CA 49.474 49.474 51.983 -2.509 RESID 144 (N): CB 38.179 38.179 38.607 -0.428 RESID 144 (N): H 7.867 7.867 7.701 0.166 RESID 145 (I): N 122.844 122.844 121.990 0.854 RESID 145 (I): HA 3.840 3.840 4.452 -0.612 RESID 145 (I): C 172.420 172.420 174.992 -2.572 RESID 145 (I): CA 57.861 57.861 59.793 -1.932 RESID 145 (I): CB 33.407 33.407 38.115 -4.708 RESID 145 (I): H 8.770 8.770 8.401 0.369 RESID 146 (D): N 125.428 125.428 125.171 0.257 RESID 146 (D): HA 4.653 4.653 4.723 -0.070 RESID 146 (D): C 172.931 172.931 175.526 -2.595 RESID 146 (D): CA 53.352 53.352 55.410 -2.058 RESID 146 (D): CB 43.912 43.912 43.902 0.010 RESID 146 (D): H 9.355 9.355 9.057 0.298 RESID 147 (S): N 108.442 108.442 111.687 -3.245 RESID 147 (S): HA 5.054 5.054 5.402 -0.348 RESID 147 (S): C 169.957 169.957 172.501 -2.544 RESID 147 (S): CA 54.584 54.584 57.450 -2.866 RESID 147 (S): CB 62.518 62.518 66.939 -4.421 RESID 147 (S): H 7.927 7.927 7.673 0.254 RESID 148 (I): N 110.150 110.150 114.499 -4.349 RESID 148 (I): HA 5.649 5.649 5.160 0.489 RESID 148 (I): C 171.932 171.932 173.390 -1.458 RESID 148 (I): CA 56.622 56.622 59.443 -2.821 RESID 148 (I): CB 38.713 38.713 41.510 -2.797 RESID 148 (I): H 8.043 8.043 8.579 -0.536 RESID 149 (H): N 118.612 118.612 120.374 -1.762 RESID 149 (H): HA 6.490 6.490 4.887 1.603 RESID 149 (H): C 174.287 174.287 173.445 0.842 RESID 149 (H): CA 51.902 51.902 54.610 -2.708 RESID 149 (H): CB 33.959 33.959 35.134 -1.175 RESID 149 (H): H 9.331 9.331 8.696 0.635 RESID 150 (F): N 117.037 117.037 117.645 -0.608 RESID 150 (F): HA 5.530 5.530 5.043 0.487 RESID 150 (F): C 172.808 172.808 174.691 -1.883 RESID 150 (F): CA 56.503 56.503 56.205 0.298 RESID 150 (F): CB 39.280 39.280 41.813 -2.533 RESID 150 (F): H 8.788 8.788 8.396 0.392 RESID 151 (M): N 119.781 119.781 117.602 2.179 RESID 151 (M): HA 4.664 4.664 4.423 0.241 RESID 151 (M): C 170.282 170.282 173.492 -3.210 RESID 151 (M): CA 52.146 52.146 54.334 -2.188 RESID 151 (M): CB 34.947 34.947 37.696 -2.748 RESID 151 (M): H 9.761 9.761 8.480 1.281 RESID 152 (Y): N 117.149 117.149 120.918 -3.769 RESID 152 (Y): HA 4.076 4.076 4.574 -0.498 RESID 152 (Y): C 171.554 171.554 175.178 -3.624 RESID 152 (Y): CA 55.345 55.345 56.891 -1.546 RESID 152 (Y): CB 36.904 36.904 36.239 0.665 RESID 152 (Y): H 6.275 6.275 8.433 -2.158 RESID 153 (A): N 121.523 121.523 124.900 -3.377 RESID 153 (A): HA 4.163 4.163 4.104 0.059 RESID 153 (A): C 173.777 173.777 176.848 -3.071 RESID 153 (A): CA 49.185 49.185 53.232 -4.047 RESID 153 (A): CB 19.965 19.965 19.049 0.916 RESID 153 (A): H 10.019 10.019 8.479 1.540 RESID 154 (N): N 114.643 114.643 113.615 1.028 RESID 154 (N): HA 5.184 5.184 4.859 0.325 RESID 154 (N): C 173.267 173.267 174.212 -0.945 RESID 154 (N): CA 49.915 49.915 51.907 -1.992 RESID 154 (N): CB 36.713 36.713 40.035 -3.322 RESID 154 (N): H 8.141 8.141 7.771 0.370 RESID 156 (K): N 119.099 119.099 118.923 0.176 RESID 156 (K): HA 4.738 4.738 4.539 0.199 RESID 156 (K): C 173.965 173.965 175.186 -1.221 RESID 156 (K): CA 53.872 53.872 55.568 -1.696 RESID 156 (K): CB 30.426 30.426 35.235 -4.809 RESID 156 (K): H 8.298 8.298 7.711 0.587 RESID 157 (S): N 115.584 115.584 114.042 1.542 RESID 157 (S): HA 5.055 5.055 5.245 -0.190 RESID 157 (S): C 169.925 169.925 173.238 -3.313 RESID 157 (S): CA 55.617 55.617 57.258 -1.641 RESID 157 (S): CB 63.180 63.180 66.138 -2.958 RESID 157 (S): H 8.240 8.240 8.481 -0.241 RESID 158 (G): N 108.219 108.219 108.048 0.171 RESID 158 (G): C 168.322 168.322 171.397 -3.075 RESID 158 (G): CA 43.565 43.565 45.420 -1.855 RESID 158 (G): H 6.942 6.942 8.169 -1.227 RESID 159 (K): N 116.608 116.608 118.894 -2.286 RESID 159 (K): HA 5.521 5.521 4.921 0.600 RESID 159 (K): C 172.966 172.966 174.517 -1.551 RESID 159 (K): CA 53.141 53.141 54.505 -1.364 RESID 159 (K): CB 34.705 34.705 36.416 -1.711 RESID 159 (K): H 7.925 7.925 7.850 0.075 RESID 160 (F): N 121.804 121.804 119.386 2.418 RESID 160 (F): HA 5.525 5.525 5.270 0.255 RESID 160 (F): C 168.125 168.125 174.516 -6.391 RESID 160 (F): CA 53.315 53.315 56.264 -2.950 RESID 160 (F): CB 39.051 39.051 43.545 -4.494 RESID 160 (F): H 8.834 8.834 9.193 -0.359 RESID 161 (V): N 119.787 119.787 115.096 4.691 RESID 161 (V): HA 5.378 5.378 5.186 0.192 RESID 161 (V): C 170.736 170.736 174.195 -3.459 RESID 161 (V): CA 56.656 56.656 60.362 -3.706 RESID 161 (V): CB 31.937 31.937 35.359 -3.422 RESID 161 (V): H 9.277 9.277 9.097 0.180 RESID 162 (V): N 121.357 121.357 122.846 -1.489 RESID 162 (V): HA 5.967 5.967 5.187 0.780 RESID 162 (V): C 170.928 170.928 173.443 -2.515 RESID 162 (V): CA 55.686 55.686 59.102 -3.416 RESID 162 (V): CB 33.842 33.842 35.393 -1.551 RESID 162 (V): H 8.453 8.453 9.119 -0.666 RESID 163 (D): N 119.088 119.088 126.527 -7.439 RESID 163 (D): HA 5.579 5.579 5.409 0.170 RESID 163 (D): C 172.563 172.563 175.155 -2.592 RESID 163 (D): CA 49.482 49.482 52.063 -2.581 RESID 163 (D): CB 42.463 42.463 44.663 -2.200 RESID 163 (D): H 9.233 9.233 8.922 0.311 RESID 164 (N): N 117.316 117.316 116.532 0.784 RESID 164 (N): HA 4.649 4.649 4.632 0.017 RESID 164 (N): C 170.940 170.940 174.625 -3.685 RESID 164 (N): CA 52.672 52.672 54.483 -1.811 RESID 164 (N): CB 35.395 35.395 38.202 -2.807 RESID 164 (N): H 9.864 9.864 8.818 1.046 RESID 165 (I): N 118.660 118.660 120.870 -2.210 RESID 165 (I): HA 5.439 5.439 4.412 1.027 RESID 165 (I): C 173.336 173.336 175.165 -1.829 RESID 165 (I): CA 59.155 59.155 62.617 -3.462 RESID 165 (I): CB 35.187 35.187 37.404 -2.217 RESID 165 (I): H 8.716 8.716 8.229 0.487 RESID 166 (K): N 127.896 127.896 125.653 2.243 RESID 166 (K): HA 5.178 5.178 5.198 -0.020 RESID 166 (K): C 170.453 170.453 174.207 -3.754 RESID 166 (K): CA 52.524 52.524 54.187 -1.663 RESID 166 (K): CB 35.246 35.246 36.992 -1.746 RESID 166 (K): H 9.921 9.921 9.201 0.720 RESID 167 (L): N 120.747 120.747 120.355 0.392 RESID 167 (L): HA 4.836 4.836 4.877 -0.041 RESID 167 (L): C 173.703 173.703 175.507 -1.804 RESID 167 (L): CA 50.579 50.579 53.170 -2.591 RESID 167 (L): CB 40.711 40.711 45.164 -4.453 RESID 167 (L): H 8.552 8.552 8.771 -0.219 RESID 168 (I): N 116.914 116.914 121.833 -4.919 RESID 168 (I): HA 4.989 4.989 4.851 0.138 RESID 168 (I): C 173.923 173.923 177.045 -3.122 RESID 168 (I): CA 57.376 57.376 58.414 -1.038 RESID 168 (I): CB 38.938 38.938 37.204 1.734 RESID 168 (I): H 8.523 8.523 8.621 -0.098 RESID 169 (G): N 114.527 114.527 114.039 0.488 RESID 169 (G): C 169.252 169.252 172.677 -3.425 RESID 169 (G): CA 42.925 42.925 44.540 -1.615 RESID 169 (G): H 8.942 8.942 8.779 0.163 RESID 170 (A): N 123.678 123.678 120.613 3.065 RESID 170 (A): HA 4.424 4.424 4.685 -0.261 RESID 170 (A): C 174.985 174.985 175.751 -0.766 RESID 170 (A): CA 49.344 49.344 51.911 -2.567 RESID 170 (A): CB 17.087 17.087 20.959 -3.872 RESID 170 (A): H 8.321 8.321 8.212 0.109 RESID 171 (L): N 122.139 122.139 118.659 3.480 RESID 171 (L): HA 4.405 4.405 4.677 -0.272 RESID 171 (L): C 174.478 174.478 175.878 -1.400 RESID 171 (L): CA 52.634 52.634 54.826 -2.192 RESID 171 (L): CB 40.111 40.111 42.941 -2.830 RESID 171 (L): H 8.182 8.182 8.412 -0.230 N HA C CA CB H RESID 3 (S): -1.288 ----- -1.742 ----- ----- 0.217 RESID 6 (G): 6.195 ----- -0.831 -1.056 ----- 1.053 RESID 7 (E): -4.118 -0.024 -2.819 -2.047 -1.607 -0.339 RESID 8 (K): 0.323 -0.051 -3.078 -1.865 -1.532 -0.199 RESID 9 (M): 5.555 0.062 -3.144 -2.009 -4.292 0.211 RESID 10 (L): 7.048 0.055 -1.927 -2.787 -3.411 0.963 RESID 11 (D): -1.818 -0.087 -3.548 -0.327 -3.271 0.217 RESID 12 (D): -1.515 -0.132 -1.407 -2.406 -2.409 -0.642 RESID 13 (F): 4.191 -0.257 -3.450 -0.293 -4.495 1.929 RESID 14 (E): -4.392 0.543 -2.757 -5.420 -4.889 -0.215 RESID 15 (G): 1.204 ----- -2.769 -2.852 ----- -0.010 RESID 16 (V): -0.182 0.030 -3.269 -2.484 -2.585 0.159 RESID 17 (L): -2.089 0.515 -1.761 -2.831 -3.651 0.019 RESID 18 (N): 5.366 0.656 -2.054 -1.081 -1.341 1.657 RESID 19 (W): 0.657 -0.085 -1.500 -0.291 -4.442 -0.277 RESID 20 (G): 2.255 ----- -2.168 -4.174 ----- 0.662 RESID 21 (S): -1.528 0.858 -3.005 -1.932 -2.056 0.413 RESID 22 (Y): -2.432 0.340 -2.421 -3.387 -2.300 0.749 RESID 23 (S): -5.254 -0.406 -3.520 -1.405 -4.475 0.110 RESID 24 (G): -3.781 ----- -3.433 -1.851 ----- -0.943 RESID 25 (E): -1.523 0.177 -2.924 -4.270 -3.324 0.022 RESID 26 (G): 4.687 ----- -1.609 -1.462 ----- 0.270 RESID 27 (A): 0.629 0.340 -2.066 -2.056 -2.999 -0.424 RESID 28 (K): -2.835 0.376 -3.871 -3.304 0.325 -0.167 RESID 29 (V): -7.071 1.708 -5.416 -4.865 -1.212 -0.083 RESID 30 (S): 0.088 0.257 -1.914 -3.747 -2.741 0.745 RESID 31 (T): -7.181 0.291 -1.963 -4.670 -1.190 0.070 RESID 32 (K): -4.898 -0.049 -3.356 -1.619 -1.958 -0.251 RESID 33 (I): 2.021 0.427 -2.308 -3.499 -5.219 0.197 RESID 34 (V): -0.093 0.166 -1.993 -2.741 -1.530 -0.043 RESID 35 (S): -1.931 -0.080 ----- -0.975 -2.564 -0.108 RESID 36 (G): 1.235 ----- -3.280 -2.566 ----- 1.362 RESID 37 (K): 10.577 -0.651 -1.528 -2.370 -3.787 -0.142 RESID 38 (T): -1.747 -0.044 -2.039 -4.205 -2.877 -0.395 RESID 40 (N): 7.216 0.377 -1.422 -2.003 -3.113 2.218 RESID 41 (G): 4.975 ----- -5.322 -2.852 ----- 0.938 RESID 42 (M): -0.598 -0.459 -2.293 -2.771 -3.768 -1.231 RESID 43 (E): 3.940 -0.549 -1.765 -2.453 -3.337 0.118 RESID 44 (V): 9.624 -0.800 -1.683 -1.674 -6.624 0.150 RESID 45 (S): -1.043 -0.091 -1.926 -2.765 -3.817 -0.388 RESID 46 (Y): 0.875 0.090 -3.858 -4.877 -6.127 -0.397 RESID 47 (T): -1.384 0.348 -2.702 -4.298 -1.039 0.788 RESID 48 (G): -0.297 ----- -1.524 -0.858 ----- -0.472 RESID 49 (T): -4.424 0.568 -2.433 -2.483 -1.292 2.135 RESID 51 (D): -2.065 0.188 -3.325 -2.142 -3.254 0.232 RESID 52 (G): -0.597 ----- -3.451 -1.720 ----- -0.536 RESID 53 (Y): -2.079 -0.771 -4.040 -3.763 -0.298 -0.961 RESID 54 (W): -5.069 -0.125 -5.030 -2.720 -1.229 -1.076 RESID 55 (G): 2.779 ----- -4.261 -2.221 ----- -0.102 RESID 56 (T): -1.025 1.170 -2.407 -4.745 -3.491 1.240 RESID 57 (V): 0.896 1.423 -4.790 -5.498 -1.470 0.425 RESID 58 (Y): 3.307 -0.732 -1.413 -5.033 -6.484 0.653 RESID 59 (S): -0.995 -0.692 -3.409 -1.321 -3.992 -0.587 RESID 60 (L): -3.316 -0.404 -2.022 -4.911 -2.942 -0.366 RESID 61 (P): ----- 0.191 -2.849 -3.004 -2.921 ----- RESID 62 (D): -1.720 -0.038 -3.135 -3.001 -2.389 -1.132 RESID 63 (G): 1.727 ----- -2.376 -1.756 ----- -0.296 RESID 64 (D): -4.621 0.332 -0.875 -2.099 -4.698 0.215 RESID 65 (W): 5.658 0.372 -3.233 -3.142 -3.223 1.001 RESID 66 (S): -4.182 0.006 ----- -1.760 -1.665 0.649 RESID 70 (K): 2.037 -0.253 -4.465 -4.053 -1.477 0.773 RESID 71 (I): -1.443 0.786 -4.672 -4.184 -1.291 -0.356 RESID 72 (S): 2.838 1.009 -2.267 -3.656 -0.854 0.719 RESID 73 (F): -2.738 -0.327 -3.261 -0.939 -2.673 0.107 RESID 74 (D): -1.217 0.784 -1.045 -2.975 -1.472 0.171 RESID 75 (I): -5.602 1.338 -1.793 -2.872 1.106 1.750 RESID 76 (K): -0.520 0.041 -1.800 -1.441 -0.906 0.004 RESID 77 (S): 3.906 -0.029 -1.277 -3.417 -2.203 0.646 RESID 78 (V): 1.824 -0.079 -1.637 -1.332 -3.810 -0.394 RESID 79 (D): 0.091 0.003 -1.411 -3.463 -3.968 0.660 RESID 80 (G): -5.307 ----- -2.122 -2.734 ----- -0.255 RESID 81 (S): 0.893 -0.299 -1.388 -1.670 -3.419 0.870 RESID 82 (A): 2.529 0.129 -3.419 -2.613 -3.172 0.162 RESID 83 (N): 2.000 0.417 -3.868 -1.847 -0.496 0.165 RESID 84 (E): 6.865 0.084 -4.589 -1.767 -2.002 -0.477 RESID 85 (I): -0.718 -0.009 -2.185 -0.649 -1.803 0.019 RESID 86 (R): -3.870 0.504 -3.858 -1.453 0.352 0.801 RESID 87 (F): -0.659 0.662 ----- -5.396 0.299 0.533 RESID 88 (M): 7.999 0.382 -3.523 -2.441 0.454 0.038 RESID 89 (I): 0.223 -0.432 -2.669 -1.771 -3.413 0.053 RESID 90 (A): -0.154 0.527 0.273 -3.087 -2.522 -0.334 RESID 91 (E): -4.647 0.149 -2.747 -2.072 -2.292 -0.159 RESID 92 (K): -7.253 0.079 -1.171 -2.882 -2.637 -0.450 RESID 93 (S): -0.673 -0.455 -2.216 -3.685 -2.597 -0.327 RESID 94 (I): -1.107 0.288 -2.154 -2.108 -1.662 0.237 RESID 95 (N): -1.686 0.218 -2.113 -3.356 -2.184 -0.087 RESID 96 (G): -1.657 ----- -3.109 -2.473 ----- -0.305 RESID 97 (V): -1.308 -0.030 -2.039 -1.730 -3.674 0.466 RESID 98 (G): 0.927 ----- -4.642 -2.894 ----- 0.174 RESID 99 (D): -4.824 0.006 -4.820 -3.971 -1.876 0.186 RESID 100 (G): 0.162 ----- -6.113 -5.787 ----- 0.649 RESID 101 (E): -3.822 -0.009 -1.306 0.660 -1.166 0.239 RESID 102 (H): -0.362 0.260 1.248 -1.835 1.843 1.302 RESID 103 (W): -0.900 -0.355 -1.616 -0.850 -3.155 0.279 RESID 104 (V): -2.830 0.781 -1.450 -1.966 0.107 0.889 RESID 105 (Y): 1.017 -0.195 -4.934 0.663 1.688 1.446 RESID 106 (S): 8.904 0.039 -3.024 -0.885 -3.354 -0.771 RESID 107 (I): -4.668 0.256 -1.620 -3.582 -2.163 -0.309 RESID 108 (T): -1.323 0.019 -2.348 -1.628 -2.391 0.449 RESID 109 (P): ----- -0.109 -4.650 -2.631 -2.998 ----- RESID 110 (D): 1.327 0.415 -2.908 -4.093 -2.197 0.478 RESID 111 (S): -0.570 0.098 ----- -0.478 -2.390 -0.057 RESID 112 (S): 1.893 0.199 -2.664 -2.803 -2.147 0.469 RESID 113 (W): -5.622 0.130 -0.623 -0.645 -2.212 -0.251 RESID 114 (K): -3.584 0.211 -2.079 -2.379 -2.289 0.839 RESID 115 (T): 2.978 0.362 -2.818 -3.158 -2.549 0.231 RESID 116 (I): 3.930 -0.167 -3.990 -2.583 -2.837 0.223 RESID 117 (E): -2.418 0.520 -2.650 -5.445 -0.273 -0.438 RESID 118 (I): 0.027 0.021 -1.482 -2.486 -2.672 0.927 RESID 119 (P): ----- 0.240 -1.303 -2.653 -3.249 ----- RESID 120 (F): 7.751 0.235 -1.721 -0.270 -2.574 -0.040 RESID 121 (S): -3.069 0.176 -2.091 -2.311 -1.713 0.241 RESID 122 (S): -0.290 0.489 -1.569 -2.250 -2.223 0.942 RESID 123 (F): -1.886 -0.344 -2.361 -0.650 -1.581 0.240 RESID 124 (R): -1.546 0.235 -2.531 -2.384 -3.119 -0.016 RESID 125 (R): 5.120 -1.026 -1.553 -0.525 -3.013 0.109 RESID 126 (R): 2.493 -0.262 -1.228 -0.441 -0.321 -0.373 RESID 127 (L): -2.010 0.177 -1.134 -2.132 -1.133 0.268 RESID 128 (D): -3.589 0.015 -2.859 -3.393 -4.589 0.893 RESID 129 (Y): 1.583 -0.223 -2.877 -1.059 -1.997 -0.439 RESID 130 (Q): -2.296 0.536 -2.710 -2.531 -2.238 -1.521 RESID 132 (P): ----- 0.050 -1.509 -1.775 -2.905 ----- RESID 133 (G): -3.549 ----- -2.659 -1.197 ----- -0.137 RESID 134 (Q): -2.574 0.044 -2.144 -1.330 -4.299 -0.210 RESID 135 (D): -1.487 -0.190 -1.918 -1.984 -4.144 0.241 RESID 136 (M): -10.352 -0.439 -1.792 0.538 -2.157 -1.180 RESID 137 (S): 3.153 -0.122 -1.112 -1.309 -1.843 1.086 RESID 138 (G): 2.139 ----- -3.025 -2.012 ----- 1.789 RESID 139 (T): -2.537 -0.178 -5.113 -3.376 -2.956 0.831 RESID 140 (L): 8.187 -0.623 -3.447 -2.198 -5.788 0.218 RESID 141 (D): 5.822 0.056 -3.668 -1.645 -2.505 0.443 RESID 142 (L): -2.033 -0.160 ----- 0.301 0.780 -0.632 RESID 143 (D): -6.252 0.177 -2.114 -3.493 -5.891 0.753 RESID 144 (N): 4.640 0.325 -2.324 -2.509 -0.428 0.166 RESID 145 (I): 0.854 -0.612 -2.572 -1.932 -4.708 0.369 RESID 146 (D): 0.257 -0.070 -2.595 -2.058 0.010 0.298 RESID 147 (S): -3.245 -0.348 -2.544 -2.866 -4.421 0.254 RESID 148 (I): -4.349 0.489 -1.458 -2.821 -2.797 -0.536 RESID 149 (H): -1.762 1.603 0.842 -2.708 -1.175 0.635 RESID 150 (F): -0.608 0.487 -1.883 0.298 -2.533 0.392 RESID 151 (M): 2.179 0.241 -3.210 -2.188 -2.748 1.281 RESID 152 (Y): -3.769 -0.498 -3.624 -1.546 0.665 -2.158 RESID 153 (A): -3.377 0.059 -3.071 -4.047 0.916 1.540 RESID 154 (N): 1.028 0.325 -0.945 -1.992 -3.322 0.370 RESID 156 (K): 0.176 0.199 -1.221 -1.696 -4.809 0.587 RESID 157 (S): 1.542 -0.190 -3.313 -1.641 -2.958 -0.241 RESID 158 (G): 0.171 ----- -3.075 -1.855 ----- -1.227 RESID 159 (K): -2.286 0.600 -1.551 -1.364 -1.711 0.075 RESID 160 (F): 2.418 0.255 -6.391 -2.950 -4.494 -0.359 RESID 161 (V): 4.691 0.192 -3.459 -3.706 -3.422 0.180 RESID 162 (V): -1.489 0.780 -2.515 -3.416 -1.551 -0.666 RESID 163 (D): -7.439 0.170 -2.592 -2.581 -2.200 0.311 RESID 164 (N): 0.784 0.017 -3.685 -1.811 -2.807 1.046 RESID 165 (I): -2.210 1.027 -1.829 -3.462 -2.217 0.487 RESID 166 (K): 2.243 -0.020 -3.754 -1.663 -1.746 0.720 RESID 167 (L): 0.392 -0.041 -1.804 -2.591 -4.453 -0.219 RESID 168 (I): -4.919 0.138 -3.122 -1.038 1.734 -0.098 RESID 169 (G): 0.488 ----- -3.425 -1.615 ----- 0.163 RESID 170 (A): 3.065 -0.261 -0.766 -2.567 -3.872 0.109 RESID 171 (L): 3.480 -0.272 -1.400 -2.192 -2.830 -0.230 DATA CS_STAT_INFO N RMS: 3.697 ppm Count: 157 Average Difference: 0.218 +/- 3.702 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 179 Average Difference: -0.126 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 2.839 ppm Count: 156 Average Difference: 2.567 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 2.721 ppm Count: 160 Average Difference: 2.399 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 2.918 ppm Count: 141 Average Difference: 2.422 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 157 Average Difference: -0.190 +/- 0.691 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 126.631 -7.583 RESID 2 (A): HA 4.284 4.284 4.981 -0.697 RESID 2 (A): C 174.144 174.144 176.999 -2.855 RESID 2 (A): CA 48.383 48.383 50.823 -2.440 RESID 2 (A): CB 19.829 19.829 20.483 -0.654 RESID 2 (A): H 9.577 9.577 8.380 1.197 RESID 3 (S): N 114.278 114.278 116.803 -2.525 RESID 3 (S): C 173.040 173.040 175.445 -2.405 RESID 3 (S): H 8.152 8.152 9.036 -0.884 RESID 6 (G): N 112.362 112.362 110.654 1.708 RESID 6 (G): C 170.686 170.686 173.566 -2.880 RESID 6 (G): CA 43.313 43.313 45.369 -2.056 RESID 6 (G): H 8.750 8.750 8.724 0.026 RESID 7 (E): N 117.722 117.722 123.352 -5.630 RESID 7 (E): HA 5.429 5.429 5.298 0.131 RESID 7 (E): C 172.744 172.744 175.192 -2.448 RESID 7 (E): CA 52.248 52.248 53.325 -1.077 RESID 7 (E): CB 31.170 31.170 33.026 -1.856 RESID 7 (E): H 8.078 8.078 7.930 0.148 RESID 8 (K): N 122.832 122.832 121.925 0.907 RESID 8 (K): HA 4.539 4.539 4.347 0.192 RESID 8 (K): C 171.963 171.963 174.530 -2.567 RESID 8 (K): CA 52.565 52.565 54.497 -1.932 RESID 8 (K): CB 33.185 33.185 34.297 -1.112 RESID 8 (K): H 8.434 8.434 8.352 0.082 RESID 9 (M): N 128.562 128.562 126.434 2.128 RESID 9 (M): HA 4.536 4.536 4.297 0.239 RESID 9 (M): C 172.911 172.911 174.956 -2.045 RESID 9 (M): CA 53.012 53.012 56.544 -3.532 RESID 9 (M): CB 28.376 28.376 32.807 -4.431 RESID 9 (M): H 8.984 8.984 8.601 0.383 RESID 10 (L): N 129.881 129.881 125.349 4.532 RESID 10 (L): HA 4.664 4.664 4.626 0.038 RESID 10 (L): C 174.887 174.887 176.909 -2.022 RESID 10 (L): CA 53.213 53.213 55.388 -2.175 RESID 10 (L): CB 40.399 40.399 43.496 -3.097 RESID 10 (L): H 9.751 9.751 8.819 0.932 RESID 11 (D): N 115.516 115.516 117.285 -1.769 RESID 11 (D): HA 4.723 4.723 4.870 -0.147 RESID 11 (D): C 170.836 170.836 174.484 -3.648 RESID 11 (D): CA 53.583 53.583 52.654 0.929 RESID 11 (D): CB 40.219 40.219 43.766 -3.547 RESID 11 (D): H 8.110 8.110 8.011 0.099 RESID 12 (D): N 124.144 124.144 118.370 5.774 RESID 12 (D): HA 4.851 4.851 4.604 0.247 RESID 12 (D): C 175.055 175.055 176.862 -1.807 RESID 12 (D): CA 50.310 50.310 52.983 -2.673 RESID 12 (D): CB 38.195 38.195 41.787 -3.592 RESID 12 (D): H 8.053 8.053 8.322 -0.269 RESID 13 (F): N 117.584 117.584 120.386 -2.802 RESID 13 (F): HA 4.272 4.272 4.123 0.149 RESID 13 (F): C 171.960 171.960 176.909 -4.949 RESID 13 (F): CA 58.913 58.913 59.118 -0.205 RESID 13 (F): CB 32.175 32.175 36.727 -4.552 RESID 13 (F): H 9.327 9.327 8.354 0.973 RESID 14 (E): N 113.122 113.122 120.903 -7.781 RESID 14 (E): HA 5.049 5.049 3.864 1.185 RESID 14 (E): C 175.300 175.300 175.556 -0.256 RESID 14 (E): CA 51.981 51.981 57.413 -5.432 RESID 14 (E): CB 24.994 24.994 27.963 -2.969 RESID 14 (E): H 8.165 8.165 8.949 -0.784 RESID 15 (G): N 110.108 110.108 108.019 2.089 RESID 15 (G): C 171.609 171.609 173.865 -2.256 RESID 15 (G): CA 41.854 41.854 44.472 -2.618 RESID 15 (G): H 8.117 8.117 8.188 -0.071 RESID 16 (V): N 121.792 121.792 121.548 0.244 RESID 16 (V): HA 4.271 4.271 3.932 0.339 RESID 16 (V): C 173.203 173.203 176.241 -3.038 RESID 16 (V): CA 59.283 59.283 62.832 -3.549 RESID 16 (V): CB 30.201 30.201 32.171 -1.970 RESID 16 (V): H 8.190 8.190 8.153 0.037 RESID 17 (L): N 124.682 124.682 128.813 -4.131 RESID 17 (L): HA 4.898 4.898 4.475 0.423 RESID 17 (L): C 174.685 174.685 176.900 -2.215 RESID 17 (L): CA 52.798 52.798 55.190 -2.392 RESID 17 (L): CB 39.136 39.136 43.368 -4.232 RESID 17 (L): H 8.500 8.500 8.380 0.120 RESID 18 (N): N 127.589 127.589 120.228 7.361 RESID 18 (N): HA 5.147 5.147 4.397 0.750 RESID 18 (N): C 171.583 171.583 173.350 -1.767 RESID 18 (N): CA 50.977 50.977 52.081 -1.104 RESID 18 (N): CB 37.143 37.143 38.126 -0.983 RESID 18 (N): H 9.956 9.956 8.278 1.678 RESID 19 (W): N 119.913 119.913 118.232 1.681 RESID 19 (W): HA 5.058 5.058 4.996 0.062 RESID 19 (W): C 174.918 174.918 176.581 -1.663 RESID 19 (W): CA 55.376 55.376 56.135 -0.759 RESID 19 (W): CB 27.400 27.400 32.236 -4.836 RESID 19 (W): H 7.057 7.057 7.121 -0.064 RESID 20 (G): N 112.934 112.934 110.847 2.087 RESID 20 (G): C 171.436 171.436 174.140 -2.704 RESID 20 (G): CA 40.940 40.940 44.720 -3.780 RESID 20 (G): H 9.622 9.622 9.252 0.370 RESID 21 (S): N 114.752 114.752 120.380 -5.628 RESID 21 (S): HA 5.686 5.686 4.823 0.863 RESID 21 (S): C 170.314 170.314 173.913 -3.599 RESID 21 (S): CA 55.911 55.911 58.848 -2.937 RESID 21 (S): CB 64.070 64.070 64.112 -0.043 RESID 21 (S): H 8.899 8.899 7.939 0.960 RESID 22 (Y): N 118.001 118.001 119.785 -1.784 RESID 22 (Y): HA 5.300 5.300 4.829 0.471 RESID 22 (Y): C 170.760 170.760 173.136 -2.376 RESID 22 (Y): CA 53.650 53.650 56.036 -2.386 RESID 22 (Y): CB 37.824 37.824 39.864 -2.040 RESID 22 (Y): H 8.807 8.807 8.484 0.323 RESID 23 (S): N 109.826 109.826 114.366 -4.540 RESID 23 (S): HA 4.912 4.912 4.939 -0.027 RESID 23 (S): C 169.918 169.918 172.767 -2.849 RESID 23 (S): CA 55.664 55.664 57.136 -1.472 RESID 23 (S): CB 62.361 62.361 66.687 -4.326 RESID 23 (S): H 8.435 8.435 8.479 -0.044 RESID 24 (G): N 103.788 103.788 105.966 -2.178 RESID 24 (G): C 170.240 170.240 173.065 -2.825 RESID 24 (G): CA 42.767 42.767 45.524 -2.757 RESID 24 (G): H 7.339 7.339 8.258 -0.919 RESID 25 (E): N 116.420 116.420 118.570 -2.150 RESID 25 (E): HA 4.109 4.109 3.910 0.199 RESID 25 (E): C 173.683 173.683 176.813 -3.130 RESID 25 (E): CA 53.687 53.687 56.844 -3.157 RESID 25 (E): CB 25.146 25.146 28.473 -3.326 RESID 25 (E): H 8.962 8.962 9.069 -0.107 RESID 26 (G): N 106.660 106.660 102.797 3.863 RESID 26 (G): C 171.638 171.638 173.735 -2.097 RESID 26 (G): CA 43.173 43.173 44.866 -1.693 RESID 26 (G): H 8.483 8.483 8.341 0.142 RESID 27 (A): N 123.407 123.407 122.855 0.552 RESID 27 (A): HA 4.647 4.647 4.156 0.491 RESID 27 (A): C 174.232 174.232 175.647 -1.415 RESID 27 (A): CA 49.563 49.563 52.138 -2.575 RESID 27 (A): CB 17.538 17.538 20.301 -2.763 RESID 27 (A): H 7.182 7.182 7.411 -0.229 RESID 28 (K): N 117.590 117.590 117.899 -0.309 RESID 28 (K): HA 4.892 4.892 4.665 0.227 RESID 28 (K): C 171.365 171.365 174.865 -3.500 RESID 28 (K): CA 52.419 52.419 54.269 -1.850 RESID 28 (K): CB 34.544 34.544 37.206 -2.662 RESID 28 (K): H 8.650 8.650 8.428 0.222 RESID 29 (V): N 118.148 118.148 117.809 0.339 RESID 29 (V): HA 5.241 5.241 4.780 0.461 RESID 29 (V): C 169.809 169.809 174.790 -4.981 RESID 29 (V): CA 57.083 57.083 60.309 -3.226 RESID 29 (V): CB 31.475 31.475 34.389 -2.914 RESID 29 (V): H 8.327 8.327 8.418 -0.091 RESID 30 (S): N 120.964 120.964 119.316 1.648 RESID 30 (S): HA 4.993 4.993 4.810 0.183 RESID 30 (S): C 170.354 170.354 172.990 -2.636 RESID 30 (S): CA 54.438 54.438 56.936 -2.498 RESID 30 (S): CB 63.262 63.262 65.236 -1.974 RESID 30 (S): H 8.797 8.797 8.425 0.372 RESID 31 (T): N 112.970 112.970 117.016 -4.046 RESID 31 (T): HA 5.618 5.618 5.425 0.193 RESID 31 (T): C 171.857 171.857 174.330 -2.473 RESID 31 (T): CA 56.212 56.212 60.389 -4.177 RESID 31 (T): CB 69.719 69.719 70.302 -0.582 RESID 31 (T): H 8.384 8.384 8.153 0.231 RESID 32 (K): N 119.710 119.710 125.248 -5.538 RESID 32 (K): HA 4.726 4.726 4.755 -0.029 RESID 32 (K): C 171.734 171.734 175.044 -3.310 RESID 32 (K): CA 52.973 52.973 54.215 -1.242 RESID 32 (K): CB 34.094 34.094 36.446 -2.352 RESID 32 (K): H 8.530 8.530 8.901 -0.371 RESID 33 (I): N 124.276 124.276 121.904 2.372 RESID 33 (I): HA 4.974 4.974 4.864 0.110 RESID 33 (I): C 173.578 173.578 176.075 -2.497 RESID 33 (I): CA 57.439 57.439 60.910 -3.471 RESID 33 (I): CB 33.463 33.463 38.613 -5.150 RESID 33 (I): H 8.669 8.669 8.392 0.277 RESID 34 (V): N 121.698 121.698 123.822 -2.124 RESID 34 (V): HA 4.867 4.867 4.668 0.199 RESID 34 (V): C 172.702 172.702 174.801 -2.099 RESID 34 (V): CA 56.659 56.659 59.680 -3.021 RESID 34 (V): CB 33.909 33.909 34.077 -0.168 RESID 34 (V): H 8.463 8.463 8.799 -0.336 RESID 35 (S): N 115.704 115.704 115.379 0.325 RESID 35 (S): HA 4.590 4.590 4.788 -0.198 RESID 35 (S): CA 58.345 58.345 58.156 0.189 RESID 35 (S): CB 60.619 60.619 64.079 -3.460 RESID 35 (S): H 8.271 8.271 8.396 -0.125 RESID 36 (G): N 113.970 113.970 110.844 3.126 RESID 36 (G): C 170.257 170.257 172.697 -2.440 RESID 36 (G): CA 40.698 40.698 44.212 -3.514 RESID 36 (G): H 9.267 9.267 8.580 0.687 RESID 37 (K): N 129.227 129.227 118.965 10.262 RESID 37 (K): HA 3.355 3.355 4.239 -0.884 RESID 37 (K): C 174.912 174.912 176.963 -2.051 RESID 37 (K): CA 55.555 55.555 57.309 -1.754 RESID 37 (K): CB 29.409 29.409 33.146 -3.737 RESID 37 (K): H 8.484 8.484 8.662 -0.178 RESID 38 (T): N 109.924 109.924 111.463 -1.539 RESID 38 (T): HA 4.398 4.398 4.634 -0.236 RESID 38 (T): C 171.818 171.818 174.496 -2.678 RESID 38 (T): CA 57.223 57.223 60.500 -3.277 RESID 38 (T): CB 67.805 67.805 69.116 -1.311 RESID 38 (T): H 7.549 7.549 8.321 -0.772 RESID 40 (N): N 129.674 129.674 124.169 5.505 RESID 40 (N): HA 5.523 5.523 4.885 0.638 RESID 40 (N): C 173.717 173.717 175.914 -2.197 RESID 40 (N): CA 50.322 50.322 53.055 -2.733 RESID 40 (N): CB 38.188 38.188 39.098 -0.910 RESID 40 (N): H 10.958 10.958 8.206 2.752 RESID 41 (G): N 111.261 111.261 106.270 4.991 RESID 41 (G): C 166.652 166.652 172.517 -5.865 RESID 41 (G): CA 41.711 41.711 44.390 -2.679 RESID 41 (G): H 9.674 9.674 8.593 1.081 RESID 42 (M): N 119.165 119.165 120.227 -1.062 RESID 42 (M): HA 4.849 4.849 5.405 -0.556 RESID 42 (M): C 171.154 171.154 173.936 -2.782 RESID 42 (M): CA 51.503 51.503 53.343 -1.841 RESID 42 (M): CB 33.293 33.293 36.326 -3.033 RESID 42 (M): H 7.550 7.550 8.972 -1.422 RESID 43 (E): N 128.221 128.221 127.148 1.073 RESID 43 (E): HA 4.866 4.866 5.347 -0.481 RESID 43 (E): C 172.612 172.612 175.045 -2.433 RESID 43 (E): CA 51.679 51.679 54.150 -2.471 RESID 43 (E): CB 30.396 30.396 33.690 -3.294 RESID 43 (E): H 9.355 9.355 9.035 0.320 RESID 44 (V): N 131.011 131.011 126.689 4.322 RESID 44 (V): HA 4.362 4.362 4.907 -0.545 RESID 44 (V): C 171.752 171.752 174.977 -3.225 RESID 44 (V): CA 58.335 58.335 60.972 -2.637 RESID 44 (V): CB 28.950 28.950 33.539 -4.589 RESID 44 (V): H 9.002 9.002 9.200 -0.198 RESID 45 (S): N 120.764 120.764 120.716 0.048 RESID 45 (S): HA 4.975 4.975 5.048 -0.073 RESID 45 (S): C 170.500 170.500 173.575 -3.075 RESID 45 (S): CA 53.547 53.547 56.596 -3.049 RESID 45 (S): CB 61.650 61.650 64.303 -2.653 RESID 45 (S): H 8.511 8.511 8.340 0.171 RESID 46 (Y): N 123.478 123.478 127.862 -4.384 RESID 46 (Y): HA 5.275 5.275 5.292 -0.017 RESID 46 (Y): C 171.644 171.644 176.163 -4.519 RESID 46 (Y): CA 52.235 52.235 57.564 -5.329 RESID 46 (Y): CB 37.465 37.465 41.620 -4.155 RESID 46 (Y): H 8.511 8.511 9.278 -0.767 RESID 47 (T): N 118.641 118.641 118.901 -0.260 RESID 47 (T): HA 4.793 4.793 4.645 0.148 RESID 47 (T): C 171.614 171.614 173.621 -2.007 RESID 47 (T): CA 58.267 58.267 61.263 -2.996 RESID 47 (T): CB 68.820 68.820 70.808 -1.988 RESID 47 (T): H 8.935 8.935 8.601 0.334 RESID 48 (G): N 112.467 112.467 111.355 1.112 RESID 48 (G): C 170.521 170.521 172.071 -1.550 RESID 48 (G): CA 42.076 42.076 43.244 -1.168 RESID 48 (G): H 7.723 7.723 7.742 -0.019 RESID 49 (T): N 106.823 106.823 109.994 -3.171 RESID 49 (T): HA 4.913 4.913 4.412 0.501 RESID 49 (T): C 172.529 172.529 175.327 -2.798 RESID 49 (T): CA 57.385 57.385 59.628 -2.243 RESID 49 (T): CB 69.609 69.609 72.146 -2.537 RESID 49 (T): H 8.019 8.019 6.760 1.259 RESID 51 (D): N 118.095 118.095 119.752 -1.657 RESID 51 (D): HA 5.004 5.004 4.955 0.049 RESID 51 (D): C 172.913 172.913 176.540 -3.627 RESID 51 (D): CA 52.245 52.245 53.401 -1.155 RESID 51 (D): CB 38.770 38.770 41.713 -2.943 RESID 51 (D): H 8.613 8.613 8.163 0.450 RESID 52 (G): N 107.075 107.075 109.081 -2.006 RESID 52 (G): C 169.748 169.748 173.623 -3.875 RESID 52 (G): CA 42.906 42.906 45.148 -2.241 RESID 52 (G): H 7.651 7.651 8.056 -0.405 RESID 53 (Y): N 112.556 112.556 115.718 -3.162 RESID 53 (Y): HA 3.621 3.621 4.190 -0.569 RESID 53 (Y): C 169.219 169.219 173.269 -4.050 RESID 53 (Y): CA 52.106 52.106 55.420 -3.314 RESID 53 (Y): CB 39.030 39.030 40.115 -1.085 RESID 53 (Y): H 6.918 6.918 8.146 -1.228 RESID 54 (W): N 112.748 112.748 119.082 -6.334 RESID 54 (W): HA 5.379 5.379 5.425 -0.046 RESID 54 (W): C 171.085 171.085 174.423 -3.338 RESID 54 (W): CA 52.260 52.260 55.887 -3.627 RESID 54 (W): CB 29.975 29.975 32.760 -2.785 RESID 54 (W): H 6.406 6.406 6.844 -0.438 RESID 55 (G): N 108.552 108.552 111.267 -2.715 RESID 55 (G): C 168.023 168.023 171.704 -3.681 RESID 55 (G): CA 43.448 43.448 45.438 -1.990 RESID 55 (G): H 8.689 8.689 8.313 0.376 RESID 56 (T): N 113.376 113.376 113.401 -0.025 RESID 56 (T): HA 5.868 5.868 4.566 1.302 RESID 56 (T): C 170.376 170.376 172.454 -2.078 RESID 56 (T): CA 57.238 57.238 59.964 -2.726 RESID 56 (T): CB 69.053 69.053 70.926 -1.873 RESID 56 (T): H 9.518 9.518 8.157 1.361 RESID 57 (V): N 123.361 123.361 121.372 1.989 RESID 57 (V): HA 5.453 5.453 4.221 1.232 RESID 57 (V): C 169.082 169.082 174.019 -4.937 RESID 57 (V): CA 56.049 56.049 61.304 -5.255 RESID 57 (V): CB 33.347 33.347 35.340 -1.993 RESID 57 (V): H 8.956 8.956 8.274 0.682 RESID 58 (Y): N 131.224 131.224 128.131 3.093 RESID 58 (Y): HA 4.576 4.576 5.319 -0.743 RESID 58 (Y): C 172.050 172.050 173.242 -1.192 RESID 58 (Y): CA 51.582 51.582 55.719 -4.137 RESID 58 (Y): CB 34.961 34.961 41.405 -6.444 RESID 58 (Y): H 8.641 8.641 8.657 -0.016 RESID 59 (S): N 123.126 123.126 122.851 0.275 RESID 59 (S): HA 4.304 4.304 4.994 -0.690 RESID 59 (S): C 170.891 170.891 174.217 -3.326 RESID 59 (S): CA 55.452 55.452 56.842 -1.390 RESID 59 (S): CB 60.048 60.048 64.011 -3.963 RESID 59 (S): H 8.217 8.217 8.950 -0.733 RESID 60 (L): N 126.809 126.809 129.842 -3.033 RESID 60 (L): HA 4.253 4.253 5.016 -0.763 RESID 60 (L): C 173.994 173.994 175.896 -1.902 RESID 60 (L): CA 50.050 50.050 53.064 -3.014 RESID 60 (L): CB 39.357 39.357 42.688 -3.331 RESID 60 (L): H 7.838 7.838 8.623 -0.785 RESID 61 (P): HA 4.573 4.573 4.435 0.138 RESID 61 (P): C 173.514 173.514 176.464 -2.950 RESID 61 (P): CA 61.252 61.252 64.144 -2.893 RESID 61 (P): CB 29.315 29.315 32.135 -2.820 RESID 62 (D): N 115.943 115.943 117.978 -2.035 RESID 62 (D): HA 4.839 4.839 4.783 0.056 RESID 62 (D): C 172.949 172.949 175.809 -2.860 RESID 62 (D): CA 50.706 50.706 53.807 -3.101 RESID 62 (D): CB 40.031 40.031 42.459 -2.429 RESID 62 (D): H 7.018 7.018 8.049 -1.031 RESID 63 (G): N 112.680 112.680 110.352 2.328 RESID 63 (G): C 170.273 170.273 174.067 -3.794 RESID 63 (G): CA 43.001 43.001 44.819 -1.818 RESID 63 (G): H 8.417 8.417 8.687 -0.270 RESID 64 (D): N 115.221 115.221 120.140 -4.919 RESID 64 (D): HA 5.293 5.293 4.546 0.747 RESID 64 (D): C 174.354 174.354 176.433 -2.079 RESID 64 (D): CA 50.267 50.267 52.079 -1.812 RESID 64 (D): CB 37.340 37.340 40.531 -3.191 RESID 64 (D): H 7.766 7.766 8.007 -0.241 RESID 65 (W): N 130.747 130.747 120.063 10.684 RESID 65 (W): HA 5.431 5.431 4.919 0.512 RESID 65 (W): C 173.930 173.930 176.409 -2.479 RESID 65 (W): CA 52.044 52.044 55.455 -3.410 RESID 65 (W): CB 26.607 26.607 26.577 0.030 RESID 65 (W): H 9.687 9.687 7.411 2.276 RESID 66 (S): N 114.151 114.151 115.278 -1.127 RESID 66 (S): HA 4.041 4.041 4.277 -0.236 RESID 66 (S): CA 59.812 59.812 60.243 -0.431 RESID 66 (S): CB 60.892 60.892 63.018 -2.126 RESID 66 (S): H 8.568 8.568 7.922 0.646 RESID 70 (K): N 117.090 117.090 116.309 0.781 RESID 70 (K): HA 4.398 4.398 4.041 0.357 RESID 70 (K): C 170.030 170.030 174.124 -4.094 RESID 70 (K): CA 50.859 50.859 54.479 -3.620 RESID 70 (K): CB 34.956 34.956 36.789 -1.833 RESID 70 (K): H 8.308 8.308 7.594 0.714 RESID 71 (I): N 118.764 118.764 120.170 -1.406 RESID 71 (I): HA 5.214 5.214 4.655 0.559 RESID 71 (I): C 169.396 169.396 174.062 -4.666 RESID 71 (I): CA 55.333 55.333 58.834 -3.501 RESID 71 (I): CB 39.646 39.646 41.325 -1.679 RESID 71 (I): H 7.816 7.816 8.262 -0.446 RESID 72 (S): N 120.952 120.952 117.466 3.486 RESID 72 (S): HA 5.852 5.852 4.674 1.178 RESID 72 (S): C 170.208 170.208 172.557 -2.349 RESID 72 (S): CA 52.457 52.457 56.253 -3.796 RESID 72 (S): CB 64.125 64.125 64.765 -0.640 RESID 72 (S): H 9.237 9.237 8.427 0.810 RESID 73 (F): N 117.161 117.161 120.538 -3.377 RESID 73 (F): HA 5.371 5.371 5.308 0.063 RESID 73 (F): C 170.381 170.381 173.260 -2.879 RESID 73 (F): CA 53.797 53.797 55.337 -1.540 RESID 73 (F): CB 38.572 38.572 41.258 -2.686 RESID 73 (F): H 8.093 8.093 7.583 0.510 RESID 74 (D): N 120.210 120.210 120.691 -0.481 RESID 74 (D): HA 6.154 6.154 5.553 0.601 RESID 74 (D): C 173.653 173.653 174.703 -1.050 RESID 74 (D): CA 50.896 50.896 53.396 -2.500 RESID 74 (D): CB 41.487 41.487 44.042 -2.555 RESID 74 (D): H 8.993 8.993 8.818 0.175 RESID 75 (I): N 121.051 121.051 125.381 -4.330 RESID 75 (I): HA 6.253 6.253 5.000 1.253 RESID 75 (I): C 171.229 171.229 172.983 -1.754 RESID 75 (I): CA 57.521 57.521 59.782 -2.261 RESID 75 (I): CB 41.521 41.521 41.218 0.304 RESID 75 (I): H 9.681 9.681 8.406 1.275 RESID 76 (K): N 124.693 124.693 126.516 -1.823 RESID 76 (K): HA 4.831 4.831 4.969 -0.138 RESID 76 (K): C 172.283 172.283 174.207 -1.924 RESID 76 (K): CA 53.402 53.402 54.598 -1.196 RESID 76 (K): CB 32.722 32.722 34.595 -1.873 RESID 76 (K): H 8.454 8.454 8.626 -0.172 RESID 77 (S): N 118.916 118.916 114.599 4.317 RESID 77 (S): HA 4.816 4.816 4.667 0.149 RESID 77 (S): C 172.741 172.741 174.581 -1.840 RESID 77 (S): CA 55.341 55.341 59.109 -3.768 RESID 77 (S): CB 61.792 61.792 63.914 -2.122 RESID 77 (S): H 9.236 9.236 8.575 0.661 RESID 78 (V): N 120.723 120.723 120.353 0.370 RESID 78 (V): HA 4.334 4.334 4.438 -0.104 RESID 78 (V): C 172.941 172.941 174.251 -1.310 RESID 78 (V): CA 59.795 59.795 61.388 -1.593 RESID 78 (V): CB 30.268 30.268 34.013 -3.745 RESID 78 (V): H 8.132 8.132 8.460 -0.328 RESID 79 (D): N 119.240 119.240 119.999 -0.759 RESID 79 (D): HA 4.741 4.741 4.746 -0.005 RESID 79 (D): C 174.199 174.199 177.124 -2.925 RESID 79 (D): CA 51.112 51.112 53.126 -2.014 RESID 79 (D): CB 39.073 39.073 41.658 -2.585 RESID 79 (D): H 8.190 8.190 7.638 0.552 RESID 80 (G): N 108.323 108.323 108.076 0.247 RESID 80 (G): C 171.858 171.858 174.963 -3.105 RESID 80 (G): CA 43.103 43.103 45.293 -2.190 RESID 80 (G): H 8.275 8.275 8.469 -0.194 RESID 81 (S): N 116.291 116.291 116.745 -0.454 RESID 81 (S): HA 4.588 4.588 4.394 0.194 RESID 81 (S): C 171.588 171.588 174.114 -2.526 RESID 81 (S): CA 55.552 55.552 59.354 -3.802 RESID 81 (S): CB 61.910 61.910 63.891 -1.981 RESID 81 (S): H 8.201 8.201 7.523 0.678 RESID 82 (A): N 128.019 128.019 126.424 1.595 RESID 82 (A): HA 4.962 4.962 4.678 0.284 RESID 82 (A): C 173.332 173.332 176.151 -2.819 RESID 82 (A): CA 49.079 49.079 51.528 -2.449 RESID 82 (A): CB 16.570 16.570 19.096 -2.526 RESID 82 (A): H 8.613 8.613 8.613 0.000 RESID 83 (N): N 119.651 119.651 118.156 1.495 RESID 83 (N): HA 5.062 5.062 4.628 0.434 RESID 83 (N): C 170.848 170.848 175.216 -4.368 RESID 83 (N): CA 50.760 50.760 53.428 -2.668 RESID 83 (N): CB 38.789 38.789 38.627 0.162 RESID 83 (N): H 8.153 8.153 8.208 -0.055 RESID 84 (E): N 127.150 127.150 120.432 6.718 RESID 84 (E): HA 4.712 4.712 4.366 0.346 RESID 84 (E): C 171.647 171.647 175.292 -3.645 RESID 84 (E): CA 54.772 54.772 56.014 -1.242 RESID 84 (E): CB 28.701 28.701 31.222 -2.521 RESID 84 (E): H 8.122 8.122 8.334 -0.212 RESID 85 (I): N 117.590 117.590 113.822 3.768 RESID 85 (I): HA 4.633 4.633 4.669 -0.036 RESID 85 (I): C 171.902 171.902 173.696 -1.794 RESID 85 (I): CA 58.031 58.031 59.498 -1.467 RESID 85 (I): CB 40.252 40.252 41.921 -1.669 RESID 85 (I): H 8.910 8.910 8.674 0.236 RESID 86 (R): N 116.697 116.697 117.780 -1.083 RESID 86 (R): HA 5.396 5.396 5.361 0.035 RESID 86 (R): C 171.787 171.787 175.316 -3.529 RESID 86 (R): CA 53.115 53.115 53.014 0.101 RESID 86 (R): CB 32.062 32.062 33.724 -1.662 RESID 86 (R): H 9.149 9.149 8.068 1.081 RESID 87 (F): N 123.607 123.607 121.007 2.600 RESID 87 (F): HA 5.488 5.488 5.158 0.330 RESID 87 (F): CA 53.817 53.817 57.313 -3.496 RESID 87 (F): CB 40.112 40.112 42.673 -2.561 RESID 87 (F): H 9.235 9.235 8.797 0.438 RESID 88 (M): N 129.893 129.893 122.293 7.600 RESID 88 (M): HA 5.836 5.836 5.672 0.164 RESID 88 (M): C 170.768 170.768 174.319 -3.551 RESID 88 (M): CA 51.118 51.118 54.461 -3.343 RESID 88 (M): CB 37.224 37.224 37.003 0.221 RESID 88 (M): H 8.868 8.868 9.193 -0.325 RESID 89 (I): N 124.630 124.630 124.749 -0.119 RESID 89 (I): HA 4.538 4.538 5.050 -0.512 RESID 89 (I): C 171.047 171.047 173.877 -2.830 RESID 89 (I): CA 57.971 57.971 59.745 -1.774 RESID 89 (I): CB 38.920 38.920 42.258 -3.338 RESID 89 (I): H 9.258 9.258 9.327 -0.069 RESID 90 (A): N 128.743 128.743 129.592 -0.849 RESID 90 (A): HA 5.666 5.666 5.069 0.597 RESID 90 (A): C 176.041 176.041 175.983 0.058 RESID 90 (A): CA 46.821 46.821 49.991 -3.170 RESID 90 (A): CB 18.331 18.331 20.636 -2.305 RESID 90 (A): H 8.749 8.749 9.083 -0.334 RESID 91 (E): N 121.616 121.616 125.873 -4.257 RESID 91 (E): HA 4.718 4.718 4.278 0.440 RESID 91 (E): C 174.217 174.217 177.045 -2.828 RESID 91 (E): CA 53.143 53.143 56.451 -3.308 RESID 91 (E): CB 29.847 29.847 31.543 -1.696 RESID 91 (E): H 8.749 8.749 8.539 0.210 RESID 92 (K): N 117.975 117.975 120.570 -2.595 RESID 92 (K): HA 4.369 4.369 4.975 -0.606 RESID 92 (K): C 174.743 174.743 176.798 -2.055 RESID 92 (K): CA 54.360 54.360 55.372 -1.012 RESID 92 (K): CB 30.656 30.656 34.159 -3.503 RESID 92 (K): H 8.014 8.014 7.782 0.232 RESID 93 (S): N 115.092 115.092 114.904 0.188 RESID 93 (S): HA 4.215 4.215 4.702 -0.487 RESID 93 (S): C 174.964 174.964 175.743 -0.779 RESID 93 (S): CA 53.874 53.874 57.972 -4.098 RESID 93 (S): CB 61.736 61.736 63.895 -2.159 RESID 93 (S): H 8.083 8.083 8.377 -0.294 RESID 94 (I): N 121.880 121.880 120.595 1.285 RESID 94 (I): HA 4.386 4.386 4.566 -0.180 RESID 94 (I): C 174.020 174.020 176.594 -2.574 RESID 94 (I): CA 60.345 60.345 61.441 -1.096 RESID 94 (I): CB 36.001 36.001 38.757 -2.756 RESID 94 (I): H 9.150 9.150 8.588 0.562 RESID 95 (N): N 117.349 117.349 119.628 -2.279 RESID 95 (N): HA 5.055 5.055 4.776 0.279 RESID 95 (N): C 173.659 173.659 175.787 -2.128 RESID 95 (N): CA 49.387 49.387 53.442 -4.055 RESID 95 (N): CB 36.666 36.666 39.223 -2.557 RESID 95 (N): H 8.163 8.163 7.988 0.175 RESID 96 (G): N 106.957 106.957 108.908 -1.951 RESID 96 (G): C 170.704 170.704 173.659 -2.955 RESID 96 (G): CA 43.319 43.319 45.690 -2.371 RESID 96 (G): H 7.530 7.530 8.372 -0.842 RESID 97 (V): N 119.393 119.393 121.014 -1.621 RESID 97 (V): HA 4.354 4.354 4.220 0.134 RESID 97 (V): C 173.622 173.622 175.903 -2.281 RESID 97 (V): CA 59.142 59.142 61.458 -2.316 RESID 97 (V): CB 30.771 30.771 33.405 -2.634 RESID 97 (V): H 7.650 7.650 7.449 0.201 RESID 98 (G): N 115.075 115.075 116.890 -1.815 RESID 98 (G): C 170.065 170.065 173.748 -3.683 RESID 98 (G): CA 42.739 42.739 46.543 -3.804 RESID 98 (G): H 8.712 8.712 8.806 -0.094 RESID 99 (D): N 119.064 119.064 122.660 -3.596 RESID 99 (D): HA 4.675 4.675 4.800 -0.125 RESID 99 (D): C 172.502 172.502 175.208 -2.706 RESID 99 (D): CA 50.581 50.581 54.096 -3.515 RESID 99 (D): CB 39.195 39.195 42.841 -3.646 RESID 99 (D): H 8.746 8.746 8.552 0.194 RESID 100 (G): N 109.333 109.333 105.771 3.562 RESID 100 (G): C 167.638 167.638 172.791 -5.153 RESID 100 (G): CA 40.109 40.109 44.624 -4.515 RESID 100 (G): H 8.285 8.285 7.677 0.608 RESID 101 (E): N 120.835 120.835 121.468 -0.633 RESID 101 (E): HA 4.727 4.727 4.360 0.367 RESID 101 (E): C 173.652 173.652 176.025 -2.373 RESID 101 (E): CA 55.449 55.449 56.534 -1.085 RESID 101 (E): CB 31.014 31.014 30.582 0.432 RESID 101 (E): H 8.339 8.339 8.623 -0.284 RESID 102 (H): N 126.597 126.597 126.992 -0.395 RESID 102 (H): HA 5.406 5.406 4.859 0.547 RESID 102 (H): C 174.479 174.479 173.829 0.650 RESID 102 (H): CA 52.912 52.912 54.782 -1.870 RESID 102 (H): CB 33.756 33.756 31.236 2.520 RESID 102 (H): H 10.029 10.029 8.610 1.419 RESID 103 (W): N 125.616 125.616 126.298 -0.682 RESID 103 (W): HA 5.031 5.031 5.312 -0.281 RESID 103 (W): C 173.236 173.236 174.896 -1.660 RESID 103 (W): CA 54.833 54.833 55.780 -0.947 RESID 103 (W): CB 29.190 29.190 32.373 -3.183 RESID 103 (W): H 9.242 9.242 8.951 0.291 RESID 104 (V): N 114.086 114.086 116.453 -2.367 RESID 104 (V): HA 6.133 6.133 5.570 0.563 RESID 104 (V): C 173.194 173.194 173.496 -0.302 RESID 104 (V): CA 57.329 57.329 59.466 -2.137 RESID 104 (V): CB 35.443 35.443 35.852 -0.409 RESID 104 (V): H 10.273 10.273 9.366 0.907 RESID 105 (Y): N 123.278 123.278 124.269 -0.991 RESID 105 (Y): HA 4.660 4.660 4.909 -0.249 RESID 105 (Y): C 172.030 172.030 173.782 -1.752 RESID 105 (Y): CA 56.722 56.722 56.284 0.438 RESID 105 (Y): CB 40.973 40.973 41.755 -0.782 RESID 105 (Y): H 9.219 9.219 8.843 0.376 RESID 106 (S): N 123.619 123.619 121.621 1.998 RESID 106 (S): HA 5.226 5.226 4.736 0.490 RESID 106 (S): C 170.291 170.291 172.718 -2.427 RESID 106 (S): CA 56.800 56.800 57.469 -0.670 RESID 106 (S): CB 61.265 61.265 63.985 -2.720 RESID 106 (S): H 7.768 7.768 8.259 -0.491 RESID 107 (I): N 120.192 120.192 124.116 -3.924 RESID 107 (I): HA 4.759 4.759 4.268 0.491 RESID 107 (I): C 171.471 171.471 173.008 -1.537 RESID 107 (I): CA 57.011 57.011 60.763 -3.752 RESID 107 (I): CB 39.759 39.759 41.464 -1.705 RESID 107 (I): H 8.942 8.942 8.722 0.220 RESID 108 (T): N 118.723 118.723 116.360 2.363 RESID 108 (T): HA 5.017 5.017 4.862 0.155 RESID 108 (T): C 170.359 170.359 172.970 -2.611 RESID 108 (T): CA 56.686 56.686 58.522 -1.836 RESID 108 (T): CB 67.488 67.488 69.902 -2.414 RESID 108 (T): H 8.718 8.718 8.284 0.434 RESID 109 (P): HA 4.410 4.410 4.665 -0.255 RESID 109 (P): C 171.443 171.443 175.446 -4.003 RESID 109 (P): CA 59.824 59.824 62.707 -2.883 RESID 109 (P): CB 29.978 29.978 32.872 -2.894 RESID 110 (D): N 122.785 122.785 117.092 5.693 RESID 110 (D): HA 5.148 5.148 4.942 0.206 RESID 110 (D): C 174.113 174.113 176.662 -2.549 RESID 110 (D): CA 50.056 50.056 52.885 -2.829 RESID 110 (D): CB 40.689 40.689 42.869 -2.180 RESID 110 (D): H 9.061 9.061 8.178 0.883 RESID 111 (S): N 112.595 112.595 113.429 -0.834 RESID 111 (S): HA 4.432 4.432 4.573 -0.141 RESID 111 (S): CA 58.333 58.333 58.863 -0.530 RESID 111 (S): CB 61.046 61.046 64.401 -3.355 RESID 111 (S): H 8.435 8.435 8.427 0.008 RESID 112 (S): N 116.615 116.615 118.287 -1.672 RESID 112 (S): HA 4.862 4.862 4.609 0.253 RESID 112 (S): C 170.519 170.519 173.664 -3.145 RESID 112 (S): CA 54.017 54.017 57.972 -3.955 RESID 112 (S): CB 62.948 62.948 64.979 -2.031 RESID 112 (S): H 8.035 8.035 8.161 -0.126 RESID 113 (W): N 120.576 120.576 125.558 -4.982 RESID 113 (W): HA 4.554 4.554 4.521 0.033 RESID 113 (W): C 174.599 174.599 175.551 -0.952 RESID 113 (W): CA 56.882 56.882 57.641 -0.759 RESID 113 (W): CB 27.360 27.360 29.451 -2.091 RESID 113 (W): H 8.318 8.318 8.491 -0.173 RESID 114 (K): N 123.372 123.372 128.345 -4.973 RESID 114 (K): HA 4.894 4.894 4.556 0.338 RESID 114 (K): C 172.772 172.772 174.517 -1.745 RESID 114 (K): CA 52.948 52.948 55.319 -2.370 RESID 114 (K): CB 34.250 34.250 35.556 -1.306 RESID 114 (K): H 8.782 8.782 8.919 -0.137 RESID 115 (T): N 120.929 120.929 121.420 -0.491 RESID 115 (T): HA 5.226 5.226 4.811 0.415 RESID 115 (T): C 171.778 171.778 174.720 -2.942 RESID 115 (T): CA 59.671 59.671 63.195 -3.524 RESID 115 (T): CB 66.938 66.938 69.230 -2.292 RESID 115 (T): H 8.689 8.689 8.352 0.337 RESID 116 (I): N 131.929 131.929 129.096 2.833 RESID 116 (I): HA 4.184 4.184 4.262 -0.078 RESID 116 (I): C 171.012 171.012 174.521 -3.509 RESID 116 (I): CA 56.357 56.357 60.164 -3.807 RESID 116 (I): CB 34.331 34.331 38.295 -3.964 RESID 116 (I): H 9.470 9.470 9.086 0.384 RESID 117 (E): N 124.514 124.514 127.860 -3.346 RESID 117 (E): HA 4.870 4.870 4.300 0.570 RESID 117 (E): C 173.332 173.332 176.053 -2.721 RESID 117 (E): CA 51.798 51.798 56.249 -4.451 RESID 117 (E): CB 29.693 29.693 29.801 -0.108 RESID 117 (E): H 8.089 8.089 8.483 -0.394 RESID 118 (I): N 125.005 125.005 125.844 -0.839 RESID 118 (I): HA 4.423 4.423 4.278 0.145 RESID 118 (I): C 171.765 171.765 174.014 -2.249 RESID 118 (I): CA 55.640 55.640 56.529 -0.889 RESID 118 (I): CB 37.429 37.429 37.056 0.373 RESID 118 (I): H 9.322 9.322 7.906 1.416 RESID 119 (P): HA 4.837 4.837 4.475 0.362 RESID 119 (P): C 176.780 176.780 177.968 -1.188 RESID 119 (P): CA 59.404 59.404 61.837 -2.433 RESID 119 (P): CB 29.065 29.065 32.569 -3.504 RESID 120 (F): N 124.627 124.627 119.582 5.045 RESID 120 (F): HA 4.994 4.994 4.353 0.641 RESID 120 (F): C 175.402 175.402 176.323 -0.921 RESID 120 (F): CA 59.272 59.272 59.548 -0.277 RESID 120 (F): CB 35.245 35.245 37.806 -2.561 RESID 120 (F): H 8.160 8.160 7.920 0.240 RESID 121 (S): N 110.551 110.551 111.993 -1.442 RESID 121 (S): HA 4.647 4.647 4.356 0.291 RESID 121 (S): C 173.187 173.187 175.239 -2.052 RESID 121 (S): CA 57.359 57.359 59.370 -2.011 RESID 121 (S): CB 60.639 60.639 63.736 -3.098 RESID 121 (S): H 8.367 8.367 8.356 0.011 RESID 122 (S): N 117.166 117.166 116.581 0.585 RESID 122 (S): HA 4.946 4.946 4.493 0.453 RESID 122 (S): C 172.296 172.296 174.140 -1.844 RESID 122 (S): CA 57.525 57.525 58.697 -1.171 RESID 122 (S): CB 61.716 61.716 63.836 -2.120 RESID 122 (S): H 8.537 8.537 7.613 0.924 RESID 123 (F): N 119.840 119.840 119.834 0.006 RESID 123 (F): HA 4.647 4.647 4.794 -0.147 RESID 123 (F): C 173.527 173.527 175.741 -2.214 RESID 123 (F): CA 58.778 58.778 59.568 -0.790 RESID 123 (F): CB 38.547 38.547 40.168 -1.621 RESID 123 (F): H 7.807 7.807 7.650 0.157 RESID 124 (R): N 120.098 120.098 119.785 0.313 RESID 124 (R): HA 5.341 5.341 4.955 0.386 RESID 124 (R): C 172.631 172.631 174.732 -2.101 RESID 124 (R): CA 51.325 51.325 54.412 -3.087 RESID 124 (R): CB 30.721 30.721 33.190 -2.469 RESID 124 (R): H 9.297 9.297 9.450 -0.153 RESID 125 (R): N 126.739 126.739 121.098 5.641 RESID 125 (R): HA 2.962 2.962 4.554 -1.592 RESID 125 (R): C 174.319 174.319 176.122 -1.803 RESID 125 (R): CA 55.036 55.036 54.547 0.489 RESID 125 (R): CB 27.348 27.348 30.569 -3.221 RESID 125 (R): H 8.611 8.611 8.228 0.383 RESID 126 (R): N 126.556 126.556 123.248 3.308 RESID 126 (R): HA 3.964 3.964 4.459 -0.495 RESID 126 (R): C 174.021 174.021 175.776 -1.755 RESID 126 (R): CA 55.538 55.538 54.179 1.359 RESID 126 (R): CB 29.739 29.739 29.365 0.374 RESID 126 (R): H 7.917 7.917 8.109 -0.192 RESID 127 (L): N 124.550 124.550 125.714 -1.164 RESID 127 (L): HA 4.654 4.654 4.182 0.472 RESID 127 (L): C 175.775 175.775 176.936 -1.161 RESID 127 (L): CA 53.208 53.208 56.919 -3.712 RESID 127 (L): CB 41.378 41.378 42.091 -0.713 RESID 127 (L): H 8.817 8.817 8.333 0.484 RESID 128 (D): N 116.209 116.209 117.355 -1.146 RESID 128 (D): HA 4.549 4.549 4.429 0.120 RESID 128 (D): C 172.491 172.491 176.583 -4.092 RESID 128 (D): CA 52.492 52.492 55.538 -3.046 RESID 128 (D): CB 36.582 36.582 39.665 -3.083 RESID 128 (D): H 9.072 9.072 8.725 0.347 RESID 129 (Y): N 119.329 119.329 119.822 -0.493 RESID 129 (Y): HA 4.353 4.353 4.667 -0.314 RESID 129 (Y): C 169.992 169.992 174.957 -4.965 RESID 129 (Y): CA 56.345 56.345 57.607 -1.262 RESID 129 (Y): CB 38.447 38.447 39.532 -1.085 RESID 129 (Y): H 7.002 7.002 7.585 -0.583 RESID 130 (Q): N 121.469 121.469 121.347 0.122 RESID 130 (Q): HA 3.909 3.909 4.526 -0.617 RESID 130 (Q): C 170.223 170.223 173.723 -3.500 RESID 130 (Q): CA 49.789 49.789 52.802 -3.013 RESID 130 (Q): CB 29.625 29.625 29.733 -0.108 RESID 130 (Q): H 6.288 6.288 7.528 -1.240 RESID 132 (P): HA 4.410 4.410 4.406 0.004 RESID 132 (P): C 175.720 175.720 177.907 -2.187 RESID 132 (P): CA 62.073 62.073 63.590 -1.517 RESID 132 (P): CB 29.115 29.115 32.153 -3.038 RESID 133 (G): N 104.558 104.558 108.802 -4.244 RESID 133 (G): C 171.229 171.229 173.433 -2.204 RESID 133 (G): CA 42.515 42.515 45.114 -2.599 RESID 133 (G): H 8.298 8.298 8.313 -0.015 RESID 134 (Q): N 116.684 116.684 117.699 -1.015 RESID 134 (Q): HA 4.367 4.367 4.574 -0.207 RESID 134 (Q): C 172.815 172.815 174.229 -1.414 RESID 134 (Q): CA 53.804 53.804 53.757 0.048 RESID 134 (Q): CB 24.866 24.866 32.191 -7.325 RESID 134 (Q): H 7.273 7.273 7.728 -0.455 RESID 135 (D): N 118.688 118.688 121.668 -2.980 RESID 135 (D): HA 4.362 4.362 4.579 -0.217 RESID 135 (D): C 174.301 174.301 176.379 -2.078 RESID 135 (D): CA 51.810 51.810 54.969 -3.159 RESID 135 (D): CB 36.904 36.904 40.440 -3.536 RESID 135 (D): H 8.844 8.844 8.759 0.085 RESID 136 (M): N 114.721 114.721 126.037 -11.316 RESID 136 (M): HA 4.035 4.035 4.681 -0.646 RESID 136 (M): C 174.252 174.252 176.356 -2.104 RESID 136 (M): CA 54.461 54.461 54.404 0.057 RESID 136 (M): CB 29.439 29.439 32.271 -2.832 RESID 136 (M): H 7.585 7.585 8.289 -0.704 RESID 137 (S): N 118.130 118.130 115.505 2.625 RESID 137 (S): HA 4.392 4.392 4.362 0.030 RESID 137 (S): C 174.811 174.811 176.372 -1.561 RESID 137 (S): CA 57.841 57.841 59.530 -1.689 RESID 137 (S): CB 62.369 62.369 64.075 -1.706 RESID 137 (S): H 9.140 9.140 8.328 0.812 RESID 138 (G): N 114.534 114.534 112.572 1.962 RESID 138 (G): C 170.903 170.903 174.207 -3.304 RESID 138 (G): CA 44.197 44.197 46.141 -1.944 RESID 138 (G): H 10.549 10.549 8.575 1.974 RESID 139 (T): N 112.564 112.564 115.981 -3.417 RESID 139 (T): HA 4.538 4.538 4.719 -0.181 RESID 139 (T): C 168.086 168.086 173.208 -5.122 RESID 139 (T): CA 57.132 57.132 61.292 -4.160 RESID 139 (T): CB 68.854 68.854 71.337 -2.483 RESID 139 (T): H 8.504 8.504 8.115 0.389 RESID 140 (L): N 129.971 129.971 128.178 1.793 RESID 140 (L): HA 3.771 3.771 4.037 -0.266 RESID 140 (L): C 172.175 172.175 175.521 -3.346 RESID 140 (L): CA 51.335 51.335 53.787 -2.452 RESID 140 (L): CB 35.872 35.872 41.253 -5.381 RESID 140 (L): H 7.900 7.900 8.067 -0.167 RESID 141 (D): N 132.200 132.200 129.495 2.705 RESID 141 (D): HA 4.704 4.704 4.663 0.041 RESID 141 (D): C 172.137 172.137 175.516 -3.379 RESID 141 (D): CA 51.692 51.692 53.345 -1.653 RESID 141 (D): CB 38.561 38.561 41.740 -3.179 RESID 141 (D): H 9.101 9.101 9.346 -0.245 RESID 142 (L): N 122.667 122.667 127.165 -4.498 RESID 142 (L): HA 3.740 3.740 3.859 -0.119 RESID 142 (L): CA 53.747 53.747 53.531 0.216 RESID 142 (L): CB 39.898 39.898 38.530 1.368 RESID 142 (L): H 7.799 7.799 8.579 -0.780 RESID 143 (D): N 112.789 112.789 119.306 -6.517 RESID 143 (D): HA 4.916 4.916 4.678 0.238 RESID 143 (D): C 173.547 173.547 175.611 -2.064 RESID 143 (D): CA 51.101 51.101 55.354 -4.253 RESID 143 (D): CB 37.298 37.298 43.881 -6.583 RESID 143 (D): H 8.473 8.473 8.164 0.309 RESID 144 (N): N 120.743 120.743 115.553 5.190 RESID 144 (N): HA 5.079 5.079 4.768 0.311 RESID 144 (N): C 171.278 171.278 173.303 -2.025 RESID 144 (N): CA 49.474 49.474 51.912 -2.438 RESID 144 (N): CB 38.179 38.179 38.806 -0.627 RESID 144 (N): H 7.867 7.867 7.498 0.369 RESID 145 (I): N 122.844 122.844 121.145 1.699 RESID 145 (I): HA 3.840 3.840 4.160 -0.320 RESID 145 (I): C 172.420 172.420 176.113 -3.693 RESID 145 (I): CA 57.861 57.861 60.789 -2.928 RESID 145 (I): CB 33.407 33.407 36.611 -3.204 RESID 145 (I): H 8.770 8.770 7.375 1.395 RESID 146 (D): N 125.428 125.428 127.736 -2.308 RESID 146 (D): HA 4.653 4.653 4.709 -0.056 RESID 146 (D): C 172.931 172.931 175.701 -2.770 RESID 146 (D): CA 53.352 53.352 56.169 -2.817 RESID 146 (D): CB 43.912 43.912 43.653 0.259 RESID 146 (D): H 9.355 9.355 9.110 0.245 RESID 147 (S): N 108.442 108.442 110.777 -2.335 RESID 147 (S): HA 5.054 5.054 5.378 -0.324 RESID 147 (S): C 169.957 169.957 172.650 -2.693 RESID 147 (S): CA 54.584 54.584 57.368 -2.784 RESID 147 (S): CB 62.518 62.518 66.753 -4.235 RESID 147 (S): H 7.927 7.927 7.655 0.272 RESID 148 (I): N 110.150 110.150 114.667 -4.517 RESID 148 (I): HA 5.649 5.649 5.292 0.357 RESID 148 (I): C 171.932 171.932 173.762 -1.830 RESID 148 (I): CA 56.622 56.622 59.396 -2.774 RESID 148 (I): CB 38.713 38.713 41.589 -2.876 RESID 148 (I): H 8.043 8.043 8.943 -0.900 RESID 149 (H): N 118.612 118.612 121.719 -3.107 RESID 149 (H): HA 6.490 6.490 5.085 1.405 RESID 149 (H): C 174.287 174.287 173.960 0.327 RESID 149 (H): CA 51.902 51.902 55.243 -3.341 RESID 149 (H): CB 33.959 33.959 35.300 -1.341 RESID 149 (H): H 9.331 9.331 8.840 0.491 RESID 150 (F): N 117.037 117.037 120.610 -3.573 RESID 150 (F): HA 5.530 5.530 4.843 0.687 RESID 150 (F): C 172.808 172.808 175.670 -2.862 RESID 150 (F): CA 56.503 56.503 57.428 -0.925 RESID 150 (F): CB 39.280 39.280 40.949 -1.669 RESID 150 (F): H 8.788 8.788 8.175 0.613 RESID 151 (M): N 119.781 119.781 117.539 2.242 RESID 151 (M): HA 4.664 4.664 3.808 0.856 RESID 151 (M): C 170.282 170.282 173.481 -3.199 RESID 151 (M): CA 52.146 52.146 54.056 -1.911 RESID 151 (M): CB 34.947 34.947 35.279 -0.332 RESID 151 (M): H 9.761 9.761 8.617 1.144 RESID 152 (Y): N 117.149 117.149 119.366 -2.217 RESID 152 (Y): HA 4.076 4.076 4.807 -0.731 RESID 152 (Y): C 171.554 171.554 175.417 -3.863 RESID 152 (Y): CA 55.345 55.345 56.002 -0.657 RESID 152 (Y): CB 36.904 36.904 36.087 0.818 RESID 152 (Y): H 6.275 6.275 8.094 -1.819 RESID 153 (A): N 121.523 121.523 123.386 -1.863 RESID 153 (A): HA 4.163 4.163 4.221 -0.058 RESID 153 (A): C 173.777 173.777 176.741 -2.964 RESID 153 (A): CA 49.185 49.185 52.903 -3.718 RESID 153 (A): CB 19.965 19.965 19.083 0.882 RESID 153 (A): H 10.019 10.019 8.141 1.878 RESID 154 (N): N 114.643 114.643 114.887 -0.244 RESID 154 (N): HA 5.184 5.184 4.787 0.397 RESID 154 (N): C 173.267 173.267 173.906 -0.639 RESID 154 (N): CA 49.915 49.915 52.790 -2.875 RESID 154 (N): CB 36.713 36.713 41.000 -4.287 RESID 154 (N): H 8.141 8.141 7.934 0.207 RESID 156 (K): N 119.099 119.099 118.719 0.380 RESID 156 (K): HA 4.738 4.738 4.617 0.121 RESID 156 (K): C 173.965 173.965 174.997 -1.032 RESID 156 (K): CA 53.872 53.872 54.943 -1.071 RESID 156 (K): CB 30.426 30.426 36.563 -6.137 RESID 156 (K): H 8.298 8.298 7.823 0.475 RESID 157 (S): N 115.584 115.584 114.800 0.784 RESID 157 (S): HA 5.055 5.055 4.725 0.330 RESID 157 (S): C 169.925 169.925 174.442 -4.517 RESID 157 (S): CA 55.617 55.617 57.869 -2.252 RESID 157 (S): CB 63.180 63.180 64.573 -1.393 RESID 157 (S): H 8.240 8.240 8.364 -0.124 RESID 158 (G): N 108.219 108.219 108.465 -0.246 RESID 158 (G): C 168.322 168.322 171.483 -3.161 RESID 158 (G): CA 43.565 43.565 45.410 -1.845 RESID 158 (G): H 6.942 6.942 8.361 -1.419 RESID 159 (K): N 116.608 116.608 120.366 -3.758 RESID 159 (K): HA 5.521 5.521 5.413 0.108 RESID 159 (K): C 172.966 172.966 174.800 -1.834 RESID 159 (K): CA 53.141 53.141 54.664 -1.523 RESID 159 (K): CB 34.705 34.705 35.527 -0.822 RESID 159 (K): H 7.925 7.925 8.390 -0.465 RESID 160 (F): N 121.804 121.804 120.417 1.387 RESID 160 (F): HA 5.525 5.525 5.048 0.477 RESID 160 (F): C 168.125 168.125 173.846 -5.721 RESID 160 (F): CA 53.315 53.315 56.871 -3.556 RESID 160 (F): CB 39.051 39.051 43.600 -4.549 RESID 160 (F): H 8.834 8.834 9.237 -0.403 RESID 161 (V): N 119.787 119.787 117.701 2.086 RESID 161 (V): HA 5.378 5.378 5.428 -0.050 RESID 161 (V): C 170.736 170.736 174.951 -4.215 RESID 161 (V): CA 56.656 56.656 59.596 -2.940 RESID 161 (V): CB 31.937 31.937 33.754 -1.817 RESID 161 (V): H 9.277 9.277 9.237 0.040 RESID 162 (V): N 121.357 121.357 116.870 4.487 RESID 162 (V): HA 5.967 5.967 5.304 0.663 RESID 162 (V): C 170.928 170.928 174.398 -3.470 RESID 162 (V): CA 55.686 55.686 59.199 -3.513 RESID 162 (V): CB 33.842 33.842 36.034 -2.192 RESID 162 (V): H 8.453 8.453 9.015 -0.562 RESID 163 (D): N 119.088 119.088 122.147 -3.059 RESID 163 (D): HA 5.579 5.579 5.566 0.013 RESID 163 (D): C 172.563 172.563 175.159 -2.596 RESID 163 (D): CA 49.482 49.482 52.287 -2.805 RESID 163 (D): CB 42.463 42.463 45.567 -3.104 RESID 163 (D): H 9.233 9.233 8.380 0.853 RESID 164 (N): N 117.316 117.316 116.249 1.067 RESID 164 (N): HA 4.649 4.649 4.518 0.131 RESID 164 (N): C 170.940 170.940 174.070 -3.130 RESID 164 (N): CA 52.672 52.672 54.823 -2.151 RESID 164 (N): CB 35.395 35.395 38.392 -2.997 RESID 164 (N): H 9.864 9.864 9.027 0.837 RESID 165 (I): N 118.660 118.660 120.894 -2.234 RESID 165 (I): HA 5.439 5.439 4.690 0.749 RESID 165 (I): C 173.336 173.336 174.143 -0.807 RESID 165 (I): CA 59.155 59.155 60.537 -1.382 RESID 165 (I): CB 35.187 35.187 40.181 -4.994 RESID 165 (I): H 8.716 8.716 8.714 0.002 RESID 166 (K): N 127.896 127.896 124.062 3.834 RESID 166 (K): HA 5.178 5.178 4.903 0.275 RESID 166 (K): C 170.453 170.453 174.025 -3.572 RESID 166 (K): CA 52.524 52.524 54.231 -1.707 RESID 166 (K): CB 35.246 35.246 36.732 -1.486 RESID 166 (K): H 9.921 9.921 8.764 1.157 RESID 167 (L): N 120.747 120.747 120.763 -0.016 RESID 167 (L): HA 4.836 4.836 4.891 -0.055 RESID 167 (L): C 173.703 173.703 175.735 -2.032 RESID 167 (L): CA 50.579 50.579 53.424 -2.845 RESID 167 (L): CB 40.711 40.711 43.504 -2.793 RESID 167 (L): H 8.552 8.552 8.477 0.075 RESID 168 (I): N 116.914 116.914 119.799 -2.885 RESID 168 (I): HA 4.989 4.989 4.990 -0.001 RESID 168 (I): C 173.923 173.923 176.492 -2.569 RESID 168 (I): CA 57.376 57.376 58.797 -1.421 RESID 168 (I): CB 38.938 38.938 40.741 -1.803 RESID 168 (I): H 8.523 8.523 8.825 -0.302 RESID 169 (G): N 114.527 114.527 112.348 2.179 RESID 169 (G): C 169.252 169.252 173.974 -4.722 RESID 169 (G): CA 42.925 42.925 44.766 -1.841 RESID 169 (G): H 8.942 8.942 9.120 -0.178 RESID 170 (A): N 123.678 123.678 122.829 0.849 RESID 170 (A): HA 4.424 4.424 4.437 -0.013 RESID 170 (A): C 174.985 174.985 176.317 -1.332 RESID 170 (A): CA 49.344 49.344 52.021 -2.677 RESID 170 (A): CB 17.087 17.087 19.959 -2.872 RESID 170 (A): H 8.321 8.321 7.904 0.417 RESID 171 (L): N 122.139 122.139 119.268 2.871 RESID 171 (L): HA 4.405 4.405 4.559 -0.154 RESID 171 (L): C 174.478 174.478 175.715 -1.237 RESID 171 (L): CA 52.634 52.634 54.669 -2.035 RESID 171 (L): CB 40.111 40.111 42.725 -2.614 RESID 171 (L): H 8.182 8.182 8.319 -0.137 N HA C CA CB H RESID 3 (S): -2.525 ----- -2.405 ----- ----- -0.884 RESID 6 (G): 1.708 ----- -2.880 -2.056 ----- 0.026 RESID 7 (E): -5.630 0.131 -2.448 -1.077 -1.856 0.148 RESID 8 (K): 0.907 0.192 -2.567 -1.932 -1.112 0.082 RESID 9 (M): 2.128 0.239 -2.045 -3.532 -4.431 0.383 RESID 10 (L): 4.532 0.038 -2.022 -2.175 -3.097 0.932 RESID 11 (D): -1.769 -0.147 -3.648 0.929 -3.547 0.099 RESID 12 (D): 5.774 0.247 -1.807 -2.673 -3.592 -0.269 RESID 13 (F): -2.802 0.149 -4.949 -0.205 -4.552 0.973 RESID 14 (E): -7.781 1.185 -0.256 -5.432 -2.969 -0.784 RESID 15 (G): 2.089 ----- -2.256 -2.618 ----- -0.071 RESID 16 (V): 0.244 0.339 -3.038 -3.549 -1.970 0.037 RESID 17 (L): -4.131 0.423 -2.215 -2.392 -4.232 0.120 RESID 18 (N): 7.361 0.750 -1.767 -1.104 -0.983 1.678 RESID 19 (W): 1.681 0.062 -1.663 -0.759 -4.836 -0.064 RESID 20 (G): 2.087 ----- -2.704 -3.780 ----- 0.370 RESID 21 (S): -5.628 0.863 -3.599 -2.937 -0.043 0.960 RESID 22 (Y): -1.784 0.471 -2.376 -2.386 -2.040 0.323 RESID 23 (S): -4.540 -0.027 -2.849 -1.472 -4.326 -0.044 RESID 24 (G): -2.178 ----- -2.825 -2.757 ----- -0.919 RESID 25 (E): -2.150 0.199 -3.130 -3.157 -3.326 -0.107 RESID 26 (G): 3.863 ----- -2.097 -1.693 ----- 0.142 RESID 27 (A): 0.552 0.491 -1.415 -2.575 -2.763 -0.229 RESID 28 (K): -0.309 0.227 -3.500 -1.850 -2.662 0.222 RESID 29 (V): 0.339 0.461 -4.981 -3.226 -2.914 -0.091 RESID 30 (S): 1.648 0.183 -2.636 -2.498 -1.974 0.372 RESID 31 (T): -4.046 0.193 -2.473 -4.177 -0.582 0.231 RESID 32 (K): -5.538 -0.029 -3.310 -1.242 -2.352 -0.371 RESID 33 (I): 2.372 0.110 -2.497 -3.471 -5.150 0.277 RESID 34 (V): -2.124 0.199 -2.099 -3.021 -0.168 -0.336 RESID 35 (S): 0.325 -0.198 ----- 0.189 -3.460 -0.125 RESID 36 (G): 3.126 ----- -2.440 -3.514 ----- 0.687 RESID 37 (K): 10.262 -0.884 -2.051 -1.754 -3.737 -0.178 RESID 38 (T): -1.539 -0.236 -2.678 -3.277 -1.311 -0.772 RESID 40 (N): 5.505 0.638 -2.197 -2.733 -0.910 2.752 RESID 41 (G): 4.991 ----- -5.865 -2.679 ----- 1.081 RESID 42 (M): -1.062 -0.556 -2.782 -1.841 -3.033 -1.422 RESID 43 (E): 1.073 -0.481 -2.433 -2.471 -3.294 0.320 RESID 44 (V): 4.322 -0.545 -3.225 -2.637 -4.589 -0.198 RESID 45 (S): 0.048 -0.073 -3.075 -3.049 -2.653 0.171 RESID 46 (Y): -4.384 -0.017 -4.519 -5.329 -4.155 -0.767 RESID 47 (T): -0.260 0.148 -2.007 -2.996 -1.988 0.334 RESID 48 (G): 1.112 ----- -1.550 -1.168 ----- -0.019 RESID 49 (T): -3.171 0.501 -2.798 -2.243 -2.537 1.259 RESID 51 (D): -1.657 0.049 -3.627 -1.155 -2.943 0.450 RESID 52 (G): -2.006 ----- -3.875 -2.241 ----- -0.405 RESID 53 (Y): -3.162 -0.569 -4.050 -3.314 -1.085 -1.228 RESID 54 (W): -6.334 -0.046 -3.338 -3.627 -2.785 -0.438 RESID 55 (G): -2.715 ----- -3.681 -1.990 ----- 0.376 RESID 56 (T): -0.025 1.302 -2.078 -2.726 -1.873 1.361 RESID 57 (V): 1.989 1.232 -4.937 -5.255 -1.993 0.682 RESID 58 (Y): 3.093 -0.743 -1.192 -4.137 -6.444 -0.016 RESID 59 (S): 0.275 -0.690 -3.326 -1.390 -3.963 -0.733 RESID 60 (L): -3.033 -0.763 -1.902 -3.014 -3.331 -0.785 RESID 61 (P): ----- 0.138 -2.950 -2.893 -2.820 ----- RESID 62 (D): -2.035 0.056 -2.860 -3.101 -2.429 -1.031 RESID 63 (G): 2.328 ----- -3.794 -1.818 ----- -0.270 RESID 64 (D): -4.919 0.747 -2.079 -1.812 -3.191 -0.241 RESID 65 (W): 10.684 0.512 -2.479 -3.410 0.030 2.276 RESID 66 (S): -1.127 -0.236 ----- -0.431 -2.126 0.646 RESID 70 (K): 0.781 0.357 -4.094 -3.620 -1.833 0.714 RESID 71 (I): -1.406 0.559 -4.666 -3.501 -1.679 -0.446 RESID 72 (S): 3.486 1.178 -2.349 -3.796 -0.640 0.810 RESID 73 (F): -3.377 0.063 -2.879 -1.540 -2.686 0.510 RESID 74 (D): -0.481 0.601 -1.050 -2.500 -2.555 0.175 RESID 75 (I): -4.330 1.253 -1.754 -2.261 0.304 1.275 RESID 76 (K): -1.823 -0.138 -1.924 -1.196 -1.873 -0.172 RESID 77 (S): 4.317 0.149 -1.840 -3.768 -2.122 0.661 RESID 78 (V): 0.370 -0.104 -1.310 -1.593 -3.745 -0.328 RESID 79 (D): -0.759 -0.005 -2.925 -2.014 -2.585 0.552 RESID 80 (G): 0.247 ----- -3.105 -2.190 ----- -0.194 RESID 81 (S): -0.454 0.194 -2.526 -3.802 -1.981 0.678 RESID 82 (A): 1.595 0.284 -2.819 -2.449 -2.526 0.000 RESID 83 (N): 1.495 0.434 -4.368 -2.668 0.162 -0.055 RESID 84 (E): 6.718 0.346 -3.645 -1.242 -2.521 -0.212 RESID 85 (I): 3.768 -0.036 -1.794 -1.467 -1.669 0.236 RESID 86 (R): -1.083 0.035 -3.529 0.101 -1.662 1.081 RESID 87 (F): 2.600 0.330 ----- -3.496 -2.561 0.438 RESID 88 (M): 7.600 0.164 -3.551 -3.343 0.221 -0.325 RESID 89 (I): -0.119 -0.512 -2.830 -1.774 -3.338 -0.069 RESID 90 (A): -0.849 0.597 0.058 -3.170 -2.305 -0.334 RESID 91 (E): -4.257 0.440 -2.828 -3.308 -1.696 0.210 RESID 92 (K): -2.595 -0.606 -2.055 -1.012 -3.503 0.232 RESID 93 (S): 0.188 -0.487 -0.779 -4.098 -2.159 -0.294 RESID 94 (I): 1.285 -0.180 -2.574 -1.096 -2.756 0.562 RESID 95 (N): -2.279 0.279 -2.128 -4.055 -2.557 0.175 RESID 96 (G): -1.951 ----- -2.955 -2.371 ----- -0.842 RESID 97 (V): -1.621 0.134 -2.281 -2.316 -2.634 0.201 RESID 98 (G): -1.815 ----- -3.683 -3.804 ----- -0.094 RESID 99 (D): -3.596 -0.125 -2.706 -3.515 -3.646 0.194 RESID 100 (G): 3.562 ----- -5.153 -4.515 ----- 0.608 RESID 101 (E): -0.633 0.367 -2.373 -1.085 0.432 -0.284 RESID 102 (H): -0.395 0.547 0.650 -1.870 2.520 1.419 RESID 103 (W): -0.682 -0.281 -1.660 -0.947 -3.183 0.291 RESID 104 (V): -2.367 0.563 -0.302 -2.137 -0.409 0.907 RESID 105 (Y): -0.991 -0.249 -1.752 0.438 -0.782 0.376 RESID 106 (S): 1.998 0.490 -2.427 -0.670 -2.720 -0.491 RESID 107 (I): -3.924 0.491 -1.537 -3.752 -1.705 0.220 RESID 108 (T): 2.363 0.155 -2.611 -1.836 -2.414 0.434 RESID 109 (P): ----- -0.255 -4.003 -2.883 -2.894 ----- RESID 110 (D): 5.693 0.206 -2.549 -2.829 -2.180 0.883 RESID 111 (S): -0.834 -0.141 ----- -0.530 -3.355 0.008 RESID 112 (S): -1.672 0.253 -3.145 -3.955 -2.031 -0.126 RESID 113 (W): -4.982 0.033 -0.952 -0.759 -2.091 -0.173 RESID 114 (K): -4.973 0.338 -1.745 -2.370 -1.306 -0.137 RESID 115 (T): -0.491 0.415 -2.942 -3.524 -2.292 0.337 RESID 116 (I): 2.833 -0.078 -3.509 -3.807 -3.964 0.384 RESID 117 (E): -3.346 0.570 -2.721 -4.451 -0.108 -0.394 RESID 118 (I): -0.839 0.145 -2.249 -0.889 0.373 1.416 RESID 119 (P): ----- 0.362 -1.188 -2.433 -3.504 ----- RESID 120 (F): 5.045 0.641 -0.921 -0.277 -2.561 0.240 RESID 121 (S): -1.442 0.291 -2.052 -2.011 -3.098 0.011 RESID 122 (S): 0.585 0.453 -1.844 -1.171 -2.120 0.924 RESID 123 (F): 0.006 -0.147 -2.214 -0.790 -1.621 0.157 RESID 124 (R): 0.313 0.386 -2.101 -3.087 -2.469 -0.153 RESID 125 (R): 5.641 -1.592 -1.803 0.489 -3.221 0.383 RESID 126 (R): 3.308 -0.495 -1.755 1.359 0.374 -0.192 RESID 127 (L): -1.164 0.472 -1.161 -3.712 -0.713 0.484 RESID 128 (D): -1.146 0.120 -4.092 -3.046 -3.083 0.347 RESID 129 (Y): -0.493 -0.314 -4.965 -1.262 -1.085 -0.583 RESID 130 (Q): 0.122 -0.617 -3.500 -3.013 -0.108 -1.240 RESID 132 (P): ----- 0.004 -2.187 -1.517 -3.038 ----- RESID 133 (G): -4.244 ----- -2.204 -2.599 ----- -0.015 RESID 134 (Q): -1.015 -0.207 -1.414 0.048 -7.325 -0.455 RESID 135 (D): -2.980 -0.217 -2.078 -3.159 -3.536 0.085 RESID 136 (M): -11.316 -0.646 -2.104 0.057 -2.832 -0.704 RESID 137 (S): 2.625 0.030 -1.561 -1.689 -1.706 0.812 RESID 138 (G): 1.962 ----- -3.304 -1.944 ----- 1.974 RESID 139 (T): -3.417 -0.181 -5.122 -4.160 -2.483 0.389 RESID 140 (L): 1.793 -0.266 -3.346 -2.452 -5.381 -0.167 RESID 141 (D): 2.705 0.041 -3.379 -1.653 -3.179 -0.245 RESID 142 (L): -4.498 -0.119 ----- 0.216 1.368 -0.780 RESID 143 (D): -6.517 0.238 -2.064 -4.253 -6.583 0.309 RESID 144 (N): 5.190 0.311 -2.025 -2.438 -0.627 0.369 RESID 145 (I): 1.699 -0.320 -3.693 -2.928 -3.204 1.395 RESID 146 (D): -2.308 -0.056 -2.770 -2.817 0.259 0.245 RESID 147 (S): -2.335 -0.324 -2.693 -2.784 -4.235 0.272 RESID 148 (I): -4.517 0.357 -1.830 -2.774 -2.876 -0.900 RESID 149 (H): -3.107 1.405 0.327 -3.341 -1.341 0.491 RESID 150 (F): -3.573 0.687 -2.862 -0.925 -1.669 0.613 RESID 151 (M): 2.242 0.856 -3.199 -1.911 -0.332 1.144 RESID 152 (Y): -2.217 -0.731 -3.863 -0.657 0.818 -1.819 RESID 153 (A): -1.863 -0.058 -2.964 -3.718 0.882 1.878 RESID 154 (N): -0.244 0.397 -0.639 -2.875 -4.287 0.207 RESID 156 (K): 0.380 0.121 -1.032 -1.071 -6.137 0.475 RESID 157 (S): 0.784 0.330 -4.517 -2.252 -1.393 -0.124 RESID 158 (G): -0.246 ----- -3.161 -1.845 ----- -1.419 RESID 159 (K): -3.758 0.108 -1.834 -1.523 -0.822 -0.465 RESID 160 (F): 1.387 0.477 -5.721 -3.556 -4.549 -0.403 RESID 161 (V): 2.086 -0.050 -4.215 -2.940 -1.817 0.040 RESID 162 (V): 4.487 0.663 -3.470 -3.513 -2.192 -0.562 RESID 163 (D): -3.059 0.013 -2.596 -2.805 -3.104 0.853 RESID 164 (N): 1.067 0.131 -3.130 -2.151 -2.997 0.837 RESID 165 (I): -2.234 0.749 -0.807 -1.382 -4.994 0.002 RESID 166 (K): 3.834 0.275 -3.572 -1.707 -1.486 1.157 RESID 167 (L): -0.016 -0.055 -2.032 -2.845 -2.793 0.075 RESID 168 (I): -2.885 -0.001 -2.569 -1.421 -1.803 -0.302 RESID 169 (G): 2.179 ----- -4.722 -1.841 ----- -0.178 RESID 170 (A): 0.849 -0.013 -1.332 -2.677 -2.872 0.417 RESID 171 (L): 2.871 -0.154 -1.237 -2.035 -2.614 -0.137 DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 157 Average Difference: 0.236 +/- 3.419 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 179 Average Difference: -0.120 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 2.862 ppm Count: 156 Average Difference: 2.625 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 2.643 ppm Count: 160 Average Difference: 2.332 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 2.838 ppm Count: 141 Average Difference: 2.351 +/- 1.595 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 157 Average Difference: -0.159 +/- 0.696 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 122.789 -3.741 RESID 2 (A): HA 4.284 4.284 4.441 -0.157 RESID 2 (A): C 174.144 174.144 176.563 -2.419 RESID 2 (A): CA 48.383 48.383 52.328 -3.945 RESID 2 (A): CB 19.829 19.829 19.995 -0.166 RESID 2 (A): H 9.577 9.577 8.340 1.237 RESID 3 (S): N 114.278 114.278 113.921 0.357 RESID 3 (S): C 173.040 173.040 173.820 -0.780 RESID 3 (S): H 8.152 8.152 8.910 -0.758 RESID 6 (G): N 112.362 112.362 111.376 0.986 RESID 6 (G): C 170.686 170.686 173.016 -2.330 RESID 6 (G): CA 43.313 43.313 45.644 -2.331 RESID 6 (G): H 8.750 8.750 8.455 0.295 RESID 7 (E): N 117.722 117.722 116.293 1.429 RESID 7 (E): HA 5.429 5.429 5.077 0.352 RESID 7 (E): C 172.744 172.744 174.193 -1.449 RESID 7 (E): CA 52.248 52.248 54.387 -2.139 RESID 7 (E): CB 31.170 31.170 33.186 -2.016 RESID 7 (E): H 8.078 8.078 7.876 0.202 RESID 8 (K): N 122.832 122.832 121.174 1.658 RESID 8 (K): HA 4.539 4.539 4.601 -0.062 RESID 8 (K): C 171.963 171.963 174.393 -2.430 RESID 8 (K): CA 52.565 52.565 55.417 -2.852 RESID 8 (K): CB 33.185 33.185 36.035 -2.849 RESID 8 (K): H 8.434 8.434 7.977 0.457 RESID 9 (M): N 128.562 128.562 123.859 4.703 RESID 9 (M): HA 4.536 4.536 4.246 0.290 RESID 9 (M): C 172.911 172.911 175.871 -2.960 RESID 9 (M): CA 53.012 53.012 56.094 -3.082 RESID 9 (M): CB 28.376 28.376 33.056 -4.680 RESID 9 (M): H 8.984 8.984 8.606 0.378 RESID 10 (L): N 129.881 129.881 123.784 6.097 RESID 10 (L): HA 4.664 4.664 4.468 0.196 RESID 10 (L): C 174.887 174.887 176.566 -1.679 RESID 10 (L): CA 53.213 53.213 55.493 -2.280 RESID 10 (L): CB 40.399 40.399 43.136 -2.737 RESID 10 (L): H 9.751 9.751 8.826 0.925 RESID 11 (D): N 115.516 115.516 117.202 -1.686 RESID 11 (D): HA 4.723 4.723 4.772 -0.049 RESID 11 (D): C 170.836 170.836 174.452 -3.616 RESID 11 (D): CA 53.583 53.583 54.026 -0.443 RESID 11 (D): CB 40.219 40.219 43.998 -3.779 RESID 11 (D): H 8.110 8.110 7.935 0.175 RESID 12 (D): N 124.144 124.144 121.103 3.041 RESID 12 (D): HA 4.851 4.851 4.898 -0.047 RESID 12 (D): C 175.055 175.055 176.936 -1.881 RESID 12 (D): CA 50.310 50.310 54.073 -3.763 RESID 12 (D): CB 38.195 38.195 42.034 -3.839 RESID 12 (D): H 8.053 8.053 8.810 -0.757 RESID 13 (F): N 117.584 117.584 115.870 1.714 RESID 13 (F): HA 4.272 4.272 4.199 0.073 RESID 13 (F): C 171.960 171.960 175.242 -3.282 RESID 13 (F): CA 58.913 58.913 59.434 -0.521 RESID 13 (F): CB 32.175 32.175 36.834 -4.659 RESID 13 (F): H 9.327 9.327 7.467 1.860 RESID 14 (E): N 113.122 113.122 118.752 -5.630 RESID 14 (E): HA 5.049 5.049 4.256 0.793 RESID 14 (E): C 175.300 175.300 177.290 -1.990 RESID 14 (E): CA 51.981 51.981 57.151 -5.170 RESID 14 (E): CB 24.994 24.994 29.250 -4.255 RESID 14 (E): H 8.165 8.165 8.231 -0.066 RESID 15 (G): N 110.108 110.108 109.212 0.896 RESID 15 (G): C 171.609 171.609 174.029 -2.420 RESID 15 (G): CA 41.854 41.854 44.863 -3.009 RESID 15 (G): H 8.117 8.117 8.235 -0.118 RESID 16 (V): N 121.792 121.792 121.566 0.226 RESID 16 (V): HA 4.271 4.271 4.292 -0.021 RESID 16 (V): C 173.203 173.203 175.352 -2.149 RESID 16 (V): CA 59.283 59.283 61.438 -2.155 RESID 16 (V): CB 30.201 30.201 33.019 -2.818 RESID 16 (V): H 8.190 8.190 8.242 -0.052 RESID 17 (L): N 124.682 124.682 128.802 -4.120 RESID 17 (L): HA 4.898 4.898 4.774 0.124 RESID 17 (L): C 174.685 174.685 176.406 -1.721 RESID 17 (L): CA 52.798 52.798 55.513 -2.715 RESID 17 (L): CB 39.136 39.136 42.189 -3.053 RESID 17 (L): H 8.500 8.500 8.716 -0.216 RESID 18 (N): N 127.589 127.589 124.057 3.532 RESID 18 (N): HA 5.147 5.147 4.894 0.253 RESID 18 (N): C 171.583 171.583 175.066 -3.483 RESID 18 (N): CA 50.977 50.977 52.504 -1.527 RESID 18 (N): CB 37.143 37.143 38.991 -1.848 RESID 18 (N): H 9.956 9.956 8.724 1.232 RESID 19 (W): N 119.913 119.913 121.795 -1.882 RESID 19 (W): HA 5.058 5.058 5.042 0.016 RESID 19 (W): C 174.918 174.918 176.883 -1.965 RESID 19 (W): CA 55.376 55.376 57.179 -1.804 RESID 19 (W): CB 27.400 27.400 30.092 -2.692 RESID 19 (W): H 7.057 7.057 8.085 -1.028 RESID 20 (G): N 112.934 112.934 111.558 1.376 RESID 20 (G): C 171.436 171.436 173.710 -2.274 RESID 20 (G): CA 40.940 40.940 44.413 -3.473 RESID 20 (G): H 9.622 9.622 8.955 0.667 RESID 21 (S): N 114.752 114.752 122.388 -7.636 RESID 21 (S): HA 5.686 5.686 5.259 0.427 RESID 21 (S): C 170.314 170.314 173.986 -3.672 RESID 21 (S): CA 55.911 55.911 58.181 -2.271 RESID 21 (S): CB 64.070 64.070 64.837 -0.767 RESID 21 (S): H 8.899 8.899 8.720 0.179 RESID 22 (Y): N 118.001 118.001 120.388 -2.387 RESID 22 (Y): HA 5.300 5.300 5.009 0.291 RESID 22 (Y): C 170.760 170.760 173.017 -2.257 RESID 22 (Y): CA 53.650 53.650 57.002 -3.352 RESID 22 (Y): CB 37.824 37.824 40.710 -2.886 RESID 22 (Y): H 8.807 8.807 8.667 0.140 RESID 23 (S): N 109.826 109.826 114.797 -4.971 RESID 23 (S): HA 4.912 4.912 5.145 -0.233 RESID 23 (S): C 169.918 169.918 173.887 -3.969 RESID 23 (S): CA 55.664 55.664 57.412 -1.748 RESID 23 (S): CB 62.361 62.361 66.276 -3.915 RESID 23 (S): H 8.435 8.435 8.424 0.011 RESID 24 (G): N 103.788 103.788 108.483 -4.695 RESID 24 (G): C 170.240 170.240 175.710 -5.470 RESID 24 (G): CA 42.767 42.767 44.098 -1.331 RESID 24 (G): H 7.339 7.339 8.027 -0.688 RESID 25 (E): N 116.420 116.420 119.534 -3.114 RESID 25 (E): HA 4.109 4.109 4.135 -0.026 RESID 25 (E): C 173.683 173.683 178.222 -4.539 RESID 25 (E): CA 53.687 53.687 58.096 -4.409 RESID 25 (E): CB 25.146 25.146 29.276 -4.130 RESID 25 (E): H 8.962 8.962 8.630 0.332 RESID 26 (G): N 106.660 106.660 106.713 -0.053 RESID 26 (G): C 171.638 171.638 173.624 -1.986 RESID 26 (G): CA 43.173 43.173 44.782 -1.609 RESID 26 (G): H 8.483 8.483 8.346 0.137 RESID 27 (A): N 123.407 123.407 121.563 1.844 RESID 27 (A): HA 4.647 4.647 4.672 -0.025 RESID 27 (A): C 174.232 174.232 175.035 -0.803 RESID 27 (A): CA 49.563 49.563 51.260 -1.697 RESID 27 (A): CB 17.538 17.538 21.858 -4.320 RESID 27 (A): H 7.182 7.182 7.558 -0.376 RESID 28 (K): N 117.590 117.590 120.614 -3.024 RESID 28 (K): HA 4.892 4.892 4.918 -0.026 RESID 28 (K): C 171.365 171.365 174.550 -3.185 RESID 28 (K): CA 52.419 52.419 55.810 -3.391 RESID 28 (K): CB 34.544 34.544 36.645 -2.101 RESID 28 (K): H 8.650 8.650 8.800 -0.150 RESID 29 (V): N 118.148 118.148 121.038 -2.890 RESID 29 (V): HA 5.241 5.241 5.223 0.018 RESID 29 (V): C 169.809 169.809 174.987 -5.178 RESID 29 (V): CA 57.083 57.083 60.310 -3.227 RESID 29 (V): CB 31.475 31.475 34.255 -2.780 RESID 29 (V): H 8.327 8.327 8.592 -0.265 RESID 30 (S): N 120.964 120.964 122.862 -1.898 RESID 30 (S): HA 4.993 4.993 4.849 0.144 RESID 30 (S): C 170.354 170.354 173.796 -3.442 RESID 30 (S): CA 54.438 54.438 57.842 -3.404 RESID 30 (S): CB 63.262 63.262 65.520 -2.259 RESID 30 (S): H 8.797 8.797 9.206 -0.409 RESID 31 (T): N 112.970 112.970 116.486 -3.516 RESID 31 (T): HA 5.618 5.618 5.031 0.587 RESID 31 (T): C 171.857 171.857 174.484 -2.627 RESID 31 (T): CA 56.212 56.212 60.613 -4.401 RESID 31 (T): CB 69.719 69.719 69.949 -0.230 RESID 31 (T): H 8.384 8.384 8.491 -0.107 RESID 32 (K): N 119.710 119.710 122.399 -2.689 RESID 32 (K): HA 4.726 4.726 4.652 0.074 RESID 32 (K): C 171.734 171.734 175.038 -3.304 RESID 32 (K): CA 52.973 52.973 54.965 -1.992 RESID 32 (K): CB 34.094 34.094 36.496 -2.402 RESID 32 (K): H 8.530 8.530 8.795 -0.265 RESID 33 (I): N 124.276 124.276 122.548 1.728 RESID 33 (I): HA 4.974 4.974 4.968 0.006 RESID 33 (I): C 173.578 173.578 175.705 -2.127 RESID 33 (I): CA 57.439 57.439 60.311 -2.872 RESID 33 (I): CB 33.463 33.463 39.227 -5.764 RESID 33 (I): H 8.669 8.669 8.389 0.280 RESID 34 (V): N 121.698 121.698 123.100 -1.402 RESID 34 (V): HA 4.867 4.867 4.684 0.182 RESID 34 (V): C 172.702 172.702 174.516 -1.814 RESID 34 (V): CA 56.659 56.659 59.102 -2.443 RESID 34 (V): CB 33.909 33.909 34.205 -0.296 RESID 34 (V): H 8.463 8.463 8.940 -0.477 RESID 35 (S): N 115.704 115.704 116.198 -0.494 RESID 35 (S): HA 4.590 4.590 4.528 0.062 RESID 35 (S): CA 58.345 58.345 59.108 -0.763 RESID 35 (S): CB 60.619 60.619 63.569 -2.950 RESID 35 (S): H 8.271 8.271 8.351 -0.080 RESID 36 (G): N 113.970 113.970 111.696 2.274 RESID 36 (G): C 170.257 170.257 173.201 -2.944 RESID 36 (G): CA 40.698 40.698 43.767 -3.068 RESID 36 (G): H 9.267 9.267 8.306 0.961 RESID 37 (K): N 129.227 129.227 118.692 10.535 RESID 37 (K): HA 3.355 3.355 3.870 -0.515 RESID 37 (K): C 174.912 174.912 176.884 -1.972 RESID 37 (K): CA 55.555 55.555 58.031 -2.476 RESID 37 (K): CB 29.409 29.409 33.488 -4.079 RESID 37 (K): H 8.484 8.484 8.164 0.320 RESID 38 (T): N 109.924 109.924 111.479 -1.555 RESID 38 (T): HA 4.398 4.398 4.389 0.009 RESID 38 (T): C 171.818 171.818 173.740 -1.922 RESID 38 (T): CA 57.223 57.223 62.032 -4.809 RESID 38 (T): CB 67.805 67.805 70.677 -2.872 RESID 38 (T): H 7.549 7.549 8.226 -0.677 RESID 40 (N): N 129.674 129.674 122.563 7.111 RESID 40 (N): HA 5.523 5.523 5.069 0.454 RESID 40 (N): C 173.717 173.717 175.731 -2.014 RESID 40 (N): CA 50.322 50.322 52.222 -1.900 RESID 40 (N): CB 38.188 38.188 39.915 -1.727 RESID 40 (N): H 10.958 10.958 8.799 2.159 RESID 41 (G): N 111.261 111.261 104.884 6.377 RESID 41 (G): C 166.652 166.652 171.867 -5.215 RESID 41 (G): CA 41.711 41.711 44.294 -2.583 RESID 41 (G): H 9.674 9.674 8.499 1.175 RESID 42 (M): N 119.165 119.165 119.796 -0.631 RESID 42 (M): HA 4.849 4.849 5.032 -0.183 RESID 42 (M): C 171.154 171.154 173.782 -2.628 RESID 42 (M): CA 51.503 51.503 53.970 -2.467 RESID 42 (M): CB 33.293 33.293 35.443 -2.150 RESID 42 (M): H 7.550 7.550 8.266 -0.716 RESID 43 (E): N 128.221 128.221 126.828 1.393 RESID 43 (E): HA 4.866 4.866 5.129 -0.263 RESID 43 (E): C 172.612 172.612 174.071 -1.459 RESID 43 (E): CA 51.679 51.679 54.486 -2.807 RESID 43 (E): CB 30.396 30.396 33.634 -3.238 RESID 43 (E): H 9.355 9.355 8.735 0.620 RESID 44 (V): N 131.011 131.011 125.316 5.695 RESID 44 (V): HA 4.362 4.362 4.888 -0.526 RESID 44 (V): C 171.752 171.752 173.118 -1.366 RESID 44 (V): CA 58.335 58.335 59.586 -1.251 RESID 44 (V): CB 28.950 28.950 35.461 -6.511 RESID 44 (V): H 9.002 9.002 8.679 0.323 RESID 45 (S): N 120.764 120.764 124.307 -3.543 RESID 45 (S): HA 4.975 4.975 5.414 -0.439 RESID 45 (S): C 170.500 170.500 172.654 -2.154 RESID 45 (S): CA 53.547 53.547 56.751 -3.204 RESID 45 (S): CB 61.650 61.650 65.886 -4.236 RESID 45 (S): H 8.511 8.511 8.900 -0.389 RESID 46 (Y): N 123.478 123.478 120.206 3.272 RESID 46 (Y): HA 5.275 5.275 5.397 -0.122 RESID 46 (Y): C 171.644 171.644 173.490 -1.846 RESID 46 (Y): CA 52.235 52.235 56.090 -3.856 RESID 46 (Y): CB 37.465 37.465 41.376 -3.911 RESID 46 (Y): H 8.511 8.511 9.211 -0.700 RESID 47 (T): N 118.641 118.641 120.418 -1.777 RESID 47 (T): HA 4.793 4.793 4.316 0.477 RESID 47 (T): C 171.614 171.614 173.783 -2.169 RESID 47 (T): CA 58.267 58.267 61.568 -3.301 RESID 47 (T): CB 68.820 68.820 69.586 -0.766 RESID 47 (T): H 8.935 8.935 8.570 0.365 RESID 48 (G): N 112.467 112.467 112.222 0.245 RESID 48 (G): C 170.521 170.521 171.689 -1.168 RESID 48 (G): CA 42.076 42.076 43.483 -1.407 RESID 48 (G): H 7.723 7.723 7.422 0.301 RESID 49 (T): N 106.823 106.823 110.912 -4.089 RESID 49 (T): HA 4.913 4.913 4.705 0.208 RESID 49 (T): C 172.529 172.529 174.723 -2.194 RESID 49 (T): CA 57.385 57.385 59.627 -2.242 RESID 49 (T): CB 69.609 69.609 70.687 -1.078 RESID 49 (T): H 8.019 8.019 7.079 0.940 RESID 51 (D): N 118.095 118.095 119.691 -1.596 RESID 51 (D): HA 5.004 5.004 4.788 0.216 RESID 51 (D): C 172.913 172.913 176.659 -3.746 RESID 51 (D): CA 52.245 52.245 54.040 -1.795 RESID 51 (D): CB 38.770 38.770 41.655 -2.885 RESID 51 (D): H 8.613 8.613 8.009 0.604 RESID 52 (G): N 107.075 107.075 106.965 0.110 RESID 52 (G): C 169.748 169.748 172.632 -2.884 RESID 52 (G): CA 42.906 42.906 44.978 -2.072 RESID 52 (G): H 7.651 7.651 7.573 0.078 RESID 53 (Y): N 112.556 112.556 114.399 -1.843 RESID 53 (Y): HA 3.621 3.621 4.280 -0.659 RESID 53 (Y): C 169.219 169.219 173.047 -3.828 RESID 53 (Y): CA 52.106 52.106 56.823 -4.717 RESID 53 (Y): CB 39.030 39.030 40.405 -1.375 RESID 53 (Y): H 6.918 6.918 8.045 -1.127 RESID 54 (W): N 112.748 112.748 118.348 -5.600 RESID 54 (W): HA 5.379 5.379 5.770 -0.391 RESID 54 (W): C 171.085 171.085 174.563 -3.478 RESID 54 (W): CA 52.260 52.260 55.972 -3.712 RESID 54 (W): CB 29.975 29.975 32.331 -2.356 RESID 54 (W): H 6.406 6.406 7.761 -1.355 RESID 55 (G): N 108.552 108.552 105.726 2.826 RESID 55 (G): C 168.023 168.023 171.835 -3.812 RESID 55 (G): CA 43.448 43.448 45.469 -2.021 RESID 55 (G): H 8.689 8.689 8.422 0.267 RESID 56 (T): N 113.376 113.376 115.454 -2.078 RESID 56 (T): HA 5.868 5.868 4.991 0.877 RESID 56 (T): C 170.376 170.376 172.659 -2.283 RESID 56 (T): CA 57.238 57.238 61.689 -4.451 RESID 56 (T): CB 69.053 69.053 70.846 -1.793 RESID 56 (T): H 9.518 9.518 8.407 1.111 RESID 57 (V): N 123.361 123.361 127.294 -3.933 RESID 57 (V): HA 5.453 5.453 4.569 0.884 RESID 57 (V): C 169.082 169.082 174.141 -5.059 RESID 57 (V): CA 56.049 56.049 61.070 -5.021 RESID 57 (V): CB 33.347 33.347 35.031 -1.684 RESID 57 (V): H 8.956 8.956 8.793 0.163 RESID 58 (Y): N 131.224 131.224 128.113 3.111 RESID 58 (Y): HA 4.576 4.576 4.549 0.027 RESID 58 (Y): C 172.050 172.050 173.544 -1.494 RESID 58 (Y): CA 51.582 51.582 55.401 -3.819 RESID 58 (Y): CB 34.961 34.961 40.901 -5.940 RESID 58 (Y): H 8.641 8.641 8.900 -0.259 RESID 59 (S): N 123.126 123.126 122.754 0.372 RESID 59 (S): HA 4.304 4.304 4.473 -0.169 RESID 59 (S): C 170.891 170.891 173.840 -2.949 RESID 59 (S): CA 55.452 55.452 56.919 -1.467 RESID 59 (S): CB 60.048 60.048 63.483 -3.435 RESID 59 (S): H 8.217 8.217 8.400 -0.183 RESID 60 (L): N 126.809 126.809 130.510 -3.701 RESID 60 (L): HA 4.253 4.253 4.684 -0.431 RESID 60 (L): C 173.994 173.994 175.969 -1.975 RESID 60 (L): CA 50.050 50.050 53.392 -3.342 RESID 60 (L): CB 39.357 39.357 41.691 -2.334 RESID 60 (L): H 7.838 7.838 7.803 0.035 RESID 61 (P): HA 4.573 4.573 4.351 0.222 RESID 61 (P): C 173.514 173.514 176.431 -2.917 RESID 61 (P): CA 61.252 61.252 63.862 -2.610 RESID 61 (P): CB 29.315 29.315 32.021 -2.706 RESID 62 (D): N 115.943 115.943 116.738 -0.795 RESID 62 (D): HA 4.839 4.839 4.815 0.024 RESID 62 (D): C 172.949 172.949 175.229 -2.280 RESID 62 (D): CA 50.706 50.706 53.226 -2.520 RESID 62 (D): CB 40.031 40.031 43.899 -3.868 RESID 62 (D): H 7.018 7.018 7.954 -0.936 RESID 63 (G): N 112.680 112.680 105.997 6.683 RESID 63 (G): C 170.273 170.273 171.982 -1.709 RESID 63 (G): CA 43.001 43.001 44.442 -1.441 RESID 63 (G): H 8.417 8.417 8.064 0.353 RESID 64 (D): N 115.221 115.221 121.722 -6.501 RESID 64 (D): HA 5.293 5.293 4.722 0.571 RESID 64 (D): C 174.354 174.354 175.845 -1.491 RESID 64 (D): CA 50.267 50.267 53.852 -3.585 RESID 64 (D): CB 37.340 37.340 40.578 -3.238 RESID 64 (D): H 7.766 7.766 7.790 -0.024 RESID 65 (W): N 130.747 130.747 120.170 10.577 RESID 65 (W): HA 5.431 5.431 4.799 0.632 RESID 65 (W): C 173.930 173.930 177.505 -3.575 RESID 65 (W): CA 52.044 52.044 57.351 -5.307 RESID 65 (W): CB 26.607 26.607 28.752 -2.145 RESID 65 (W): H 9.687 9.687 7.530 2.157 RESID 66 (S): N 114.151 114.151 115.283 -1.132 RESID 66 (S): HA 4.041 4.041 4.270 -0.229 RESID 66 (S): CA 59.812 59.812 60.670 -0.858 RESID 66 (S): CB 60.892 60.892 62.696 -1.804 RESID 66 (S): H 8.568 8.568 7.513 1.055 RESID 70 (K): N 117.090 117.090 116.659 0.431 RESID 70 (K): HA 4.398 4.398 4.485 -0.087 RESID 70 (K): C 170.030 170.030 174.377 -4.347 RESID 70 (K): CA 50.859 50.859 54.374 -3.515 RESID 70 (K): CB 34.956 34.956 36.780 -1.824 RESID 70 (K): H 8.308 8.308 7.613 0.695 RESID 71 (I): N 118.764 118.764 121.207 -2.443 RESID 71 (I): HA 5.214 5.214 4.583 0.631 RESID 71 (I): C 169.396 169.396 173.948 -4.552 RESID 71 (I): CA 55.333 55.333 59.352 -4.019 RESID 71 (I): CB 39.646 39.646 41.289 -1.643 RESID 71 (I): H 7.816 7.816 8.736 -0.920 RESID 72 (S): N 120.952 120.952 118.917 2.035 RESID 72 (S): HA 5.852 5.852 5.016 0.836 RESID 72 (S): C 170.208 170.208 172.607 -2.399 RESID 72 (S): CA 52.457 52.457 56.091 -3.634 RESID 72 (S): CB 64.125 64.125 64.680 -0.555 RESID 72 (S): H 9.237 9.237 8.573 0.664 RESID 73 (F): N 117.161 117.161 121.239 -4.078 RESID 73 (F): HA 5.371 5.371 5.754 -0.383 RESID 73 (F): C 170.381 170.381 173.582 -3.201 RESID 73 (F): CA 53.797 53.797 55.040 -1.243 RESID 73 (F): CB 38.572 38.572 41.456 -2.884 RESID 73 (F): H 8.093 8.093 7.837 0.256 RESID 74 (D): N 120.210 120.210 121.456 -1.246 RESID 74 (D): HA 6.154 6.154 5.413 0.741 RESID 74 (D): C 173.653 173.653 174.605 -0.952 RESID 74 (D): CA 50.896 50.896 53.937 -3.041 RESID 74 (D): CB 41.487 41.487 43.185 -1.698 RESID 74 (D): H 8.993 8.993 8.808 0.185 RESID 75 (I): N 121.051 121.051 126.083 -5.032 RESID 75 (I): HA 6.253 6.253 4.924 1.329 RESID 75 (I): C 171.229 171.229 173.003 -1.774 RESID 75 (I): CA 57.521 57.521 59.725 -2.204 RESID 75 (I): CB 41.521 41.521 41.307 0.214 RESID 75 (I): H 9.681 9.681 7.911 1.770 RESID 76 (K): N 124.693 124.693 125.703 -1.010 RESID 76 (K): HA 4.831 4.831 4.867 -0.036 RESID 76 (K): C 172.283 172.283 173.785 -1.502 RESID 76 (K): CA 53.402 53.402 54.609 -1.207 RESID 76 (K): CB 32.722 32.722 35.031 -2.309 RESID 76 (K): H 8.454 8.454 8.522 -0.068 RESID 77 (S): N 118.916 118.916 114.466 4.450 RESID 77 (S): HA 4.816 4.816 4.919 -0.103 RESID 77 (S): C 172.741 172.741 175.696 -2.955 RESID 77 (S): CA 55.341 55.341 57.363 -2.022 RESID 77 (S): CB 61.792 61.792 64.205 -2.413 RESID 77 (S): H 9.236 9.236 8.626 0.610 RESID 78 (V): N 120.723 120.723 120.928 -0.205 RESID 78 (V): HA 4.334 4.334 4.450 -0.116 RESID 78 (V): C 172.941 172.941 175.652 -2.711 RESID 78 (V): CA 59.795 59.795 62.042 -2.247 RESID 78 (V): CB 30.268 30.268 32.920 -2.652 RESID 78 (V): H 8.132 8.132 8.799 -0.667 RESID 79 (D): N 119.240 119.240 119.233 0.007 RESID 79 (D): HA 4.741 4.741 4.674 0.067 RESID 79 (D): C 174.199 174.199 177.316 -3.117 RESID 79 (D): CA 51.112 51.112 54.123 -3.011 RESID 79 (D): CB 39.073 39.073 42.488 -3.415 RESID 79 (D): H 8.190 8.190 7.790 0.400 RESID 80 (G): N 108.323 108.323 108.159 0.164 RESID 80 (G): C 171.858 171.858 175.565 -3.707 RESID 80 (G): CA 43.103 43.103 46.090 -2.987 RESID 80 (G): H 8.275 8.275 8.171 0.104 RESID 81 (S): N 116.291 116.291 115.673 0.618 RESID 81 (S): HA 4.588 4.588 4.320 0.268 RESID 81 (S): C 171.588 171.588 174.414 -2.826 RESID 81 (S): CA 55.552 55.552 58.685 -3.133 RESID 81 (S): CB 61.910 61.910 63.405 -1.495 RESID 81 (S): H 8.201 8.201 8.026 0.175 RESID 82 (A): N 128.019 128.019 120.061 7.958 RESID 82 (A): HA 4.962 4.962 3.913 1.049 RESID 82 (A): C 173.332 173.332 176.335 -3.003 RESID 82 (A): CA 49.079 49.079 53.123 -4.044 RESID 82 (A): CB 16.570 16.570 17.438 -0.868 RESID 82 (A): H 8.613 8.613 8.233 0.380 RESID 83 (N): N 119.651 119.651 116.678 2.973 RESID 83 (N): HA 5.062 5.062 4.604 0.458 RESID 83 (N): C 170.848 170.848 175.292 -4.444 RESID 83 (N): CA 50.760 50.760 51.993 -1.233 RESID 83 (N): CB 38.789 38.789 38.270 0.519 RESID 83 (N): H 8.153 8.153 8.108 0.045 RESID 84 (E): N 127.150 127.150 120.423 6.727 RESID 84 (E): HA 4.712 4.712 4.635 0.077 RESID 84 (E): C 171.647 171.647 176.313 -4.666 RESID 84 (E): CA 54.772 54.772 57.358 -2.586 RESID 84 (E): CB 28.701 28.701 30.656 -1.955 RESID 84 (E): H 8.122 8.122 8.596 -0.474 RESID 85 (I): N 117.590 117.590 116.396 1.194 RESID 85 (I): HA 4.633 4.633 4.894 -0.261 RESID 85 (I): C 171.902 171.902 173.927 -2.025 RESID 85 (I): CA 58.031 58.031 58.732 -0.701 RESID 85 (I): CB 40.252 40.252 42.819 -2.567 RESID 85 (I): H 8.910 8.910 8.743 0.167 RESID 86 (R): N 116.697 116.697 116.537 0.160 RESID 86 (R): HA 5.396 5.396 4.887 0.509 RESID 86 (R): C 171.787 171.787 175.349 -3.562 RESID 86 (R): CA 53.115 53.115 53.845 -0.730 RESID 86 (R): CB 32.062 32.062 33.494 -1.432 RESID 86 (R): H 9.149 9.149 8.398 0.751 RESID 87 (F): N 123.607 123.607 119.721 3.886 RESID 87 (F): HA 5.488 5.488 5.341 0.147 RESID 87 (F): CA 53.817 53.817 55.516 -1.699 RESID 87 (F): CB 40.112 40.112 41.823 -1.711 RESID 87 (F): H 9.235 9.235 8.947 0.288 RESID 88 (M): N 129.893 129.893 120.395 9.498 RESID 88 (M): HA 5.836 5.836 5.689 0.147 RESID 88 (M): C 170.768 170.768 174.029 -3.261 RESID 88 (M): CA 51.118 51.118 55.571 -4.453 RESID 88 (M): CB 37.224 37.224 37.350 -0.126 RESID 88 (M): H 8.868 8.868 9.020 -0.152 RESID 89 (I): N 124.630 124.630 124.507 0.123 RESID 89 (I): HA 4.538 4.538 5.271 -0.733 RESID 89 (I): C 171.047 171.047 173.370 -2.323 RESID 89 (I): CA 57.971 57.971 58.927 -0.956 RESID 89 (I): CB 38.920 38.920 42.780 -3.860 RESID 89 (I): H 9.258 9.258 8.923 0.335 RESID 90 (A): N 128.743 128.743 130.003 -1.260 RESID 90 (A): HA 5.666 5.666 5.218 0.448 RESID 90 (A): C 176.041 176.041 176.275 -0.234 RESID 90 (A): CA 46.821 46.821 49.593 -2.772 RESID 90 (A): CB 18.331 18.331 21.727 -3.396 RESID 90 (A): H 8.749 8.749 9.220 -0.471 RESID 91 (E): N 121.616 121.616 122.973 -1.357 RESID 91 (E): HA 4.718 4.718 4.631 0.087 RESID 91 (E): C 174.217 174.217 177.270 -3.053 RESID 91 (E): CA 53.143 53.143 55.967 -2.824 RESID 91 (E): CB 29.847 29.847 31.274 -1.427 RESID 91 (E): H 8.749 8.749 8.596 0.153 RESID 92 (K): N 117.975 117.975 120.778 -2.803 RESID 92 (K): HA 4.369 4.369 4.552 -0.183 RESID 92 (K): C 174.743 174.743 176.872 -2.129 RESID 92 (K): CA 54.360 54.360 55.992 -1.632 RESID 92 (K): CB 30.656 30.656 33.690 -3.034 RESID 92 (K): H 8.014 8.014 8.344 -0.330 RESID 93 (S): N 115.092 115.092 115.677 -0.585 RESID 93 (S): HA 4.215 4.215 4.554 -0.339 RESID 93 (S): C 174.964 174.964 177.270 -2.306 RESID 93 (S): CA 53.874 53.874 57.361 -3.487 RESID 93 (S): CB 61.736 61.736 63.877 -2.142 RESID 93 (S): H 8.083 8.083 8.599 -0.516 RESID 94 (I): N 121.880 121.880 123.675 -1.795 RESID 94 (I): HA 4.386 4.386 3.899 0.487 RESID 94 (I): C 174.020 174.020 176.466 -2.446 RESID 94 (I): CA 60.345 60.345 63.311 -2.966 RESID 94 (I): CB 36.001 36.001 37.817 -1.816 RESID 94 (I): H 9.150 9.150 9.047 0.103 RESID 95 (N): N 117.349 117.349 118.224 -0.875 RESID 95 (N): HA 5.055 5.055 4.786 0.269 RESID 95 (N): C 173.659 173.659 175.971 -2.312 RESID 95 (N): CA 49.387 49.387 53.064 -3.677 RESID 95 (N): CB 36.666 36.666 39.176 -2.510 RESID 95 (N): H 8.163 8.163 8.042 0.121 RESID 96 (G): N 106.957 106.957 108.486 -1.529 RESID 96 (G): C 170.704 170.704 174.046 -3.342 RESID 96 (G): CA 43.319 43.319 46.190 -2.871 RESID 96 (G): H 7.530 7.530 7.763 -0.233 RESID 97 (V): N 119.393 119.393 121.158 -1.765 RESID 97 (V): HA 4.354 4.354 4.299 0.055 RESID 97 (V): C 173.622 173.622 176.433 -2.811 RESID 97 (V): CA 59.142 59.142 61.383 -2.241 RESID 97 (V): CB 30.771 30.771 33.667 -2.896 RESID 97 (V): H 7.650 7.650 7.157 0.493 RESID 98 (G): N 115.075 115.075 114.739 0.336 RESID 98 (G): C 170.065 170.065 173.509 -3.444 RESID 98 (G): CA 42.739 42.739 45.390 -2.651 RESID 98 (G): H 8.712 8.712 8.466 0.246 RESID 99 (D): N 119.064 119.064 124.163 -5.099 RESID 99 (D): HA 4.675 4.675 4.755 -0.080 RESID 99 (D): C 172.502 172.502 175.633 -3.131 RESID 99 (D): CA 50.581 50.581 53.517 -2.936 RESID 99 (D): CB 39.195 39.195 42.705 -3.510 RESID 99 (D): H 8.746 8.746 8.336 0.410 RESID 100 (G): N 109.333 109.333 106.373 2.960 RESID 100 (G): C 167.638 167.638 172.574 -4.936 RESID 100 (G): CA 40.109 40.109 43.523 -3.414 RESID 100 (G): H 8.285 8.285 8.089 0.196 RESID 101 (E): N 120.835 120.835 121.466 -0.631 RESID 101 (E): HA 4.727 4.727 4.178 0.549 RESID 101 (E): C 173.652 173.652 176.045 -2.393 RESID 101 (E): CA 55.449 55.449 56.329 -0.880 RESID 101 (E): CB 31.014 31.014 29.681 1.333 RESID 101 (E): H 8.339 8.339 8.619 -0.280 RESID 102 (H): N 126.597 126.597 126.658 -0.061 RESID 102 (H): HA 5.406 5.406 4.791 0.615 RESID 102 (H): C 174.479 174.479 174.476 0.003 RESID 102 (H): CA 52.912 52.912 56.266 -3.353 RESID 102 (H): CB 33.756 33.756 31.245 2.511 RESID 102 (H): H 10.029 10.029 8.967 1.062 RESID 103 (W): N 125.616 125.616 123.366 2.250 RESID 103 (W): HA 5.031 5.031 5.461 -0.430 RESID 103 (W): C 173.236 173.236 175.027 -1.791 RESID 103 (W): CA 54.833 54.833 56.419 -1.586 RESID 103 (W): CB 29.190 29.190 32.303 -3.113 RESID 103 (W): H 9.242 9.242 9.072 0.170 RESID 104 (V): N 114.086 114.086 117.673 -3.587 RESID 104 (V): HA 6.133 6.133 5.602 0.531 RESID 104 (V): C 173.194 173.194 173.584 -0.390 RESID 104 (V): CA 57.329 57.329 59.345 -2.016 RESID 104 (V): CB 35.443 35.443 35.777 -0.334 RESID 104 (V): H 10.273 10.273 9.489 0.784 RESID 105 (Y): N 123.278 123.278 124.625 -1.347 RESID 105 (Y): HA 4.660 4.660 4.740 -0.080 RESID 105 (Y): C 172.030 172.030 173.229 -1.199 RESID 105 (Y): CA 56.722 56.722 57.198 -0.476 RESID 105 (Y): CB 40.973 40.973 41.150 -0.177 RESID 105 (Y): H 9.219 9.219 9.118 0.101 RESID 106 (S): N 123.619 123.619 122.408 1.211 RESID 106 (S): HA 5.226 5.226 5.107 0.119 RESID 106 (S): C 170.291 170.291 172.918 -2.627 RESID 106 (S): CA 56.800 56.800 56.737 0.063 RESID 106 (S): CB 61.265 61.265 64.485 -3.220 RESID 106 (S): H 7.768 7.768 8.207 -0.439 RESID 107 (I): N 120.192 120.192 119.946 0.246 RESID 107 (I): HA 4.759 4.759 4.504 0.255 RESID 107 (I): C 171.471 171.471 173.432 -1.961 RESID 107 (I): CA 57.011 57.011 58.969 -1.958 RESID 107 (I): CB 39.759 39.759 41.559 -1.800 RESID 107 (I): H 8.942 8.942 8.650 0.292 RESID 108 (T): N 118.723 118.723 114.223 4.500 RESID 108 (T): HA 5.017 5.017 4.659 0.358 RESID 108 (T): C 170.359 170.359 173.215 -2.856 RESID 108 (T): CA 56.686 56.686 58.951 -2.265 RESID 108 (T): CB 67.488 67.488 68.886 -1.398 RESID 108 (T): H 8.718 8.718 8.104 0.614 RESID 109 (P): HA 4.410 4.410 4.564 -0.154 RESID 109 (P): C 171.443 171.443 176.429 -4.986 RESID 109 (P): CA 59.824 59.824 62.603 -2.780 RESID 109 (P): CB 29.978 29.978 33.148 -3.170 RESID 110 (D): N 122.785 122.785 121.148 1.637 RESID 110 (D): HA 5.148 5.148 4.630 0.518 RESID 110 (D): C 174.113 174.113 177.043 -2.930 RESID 110 (D): CA 50.056 50.056 53.512 -3.456 RESID 110 (D): CB 40.689 40.689 42.555 -1.866 RESID 110 (D): H 9.061 9.061 8.610 0.451 RESID 111 (S): N 112.595 112.595 114.092 -1.497 RESID 111 (S): HA 4.432 4.432 4.822 -0.390 RESID 111 (S): CA 58.333 58.333 58.720 -0.387 RESID 111 (S): CB 61.046 61.046 64.150 -3.104 RESID 111 (S): H 8.435 8.435 8.488 -0.053 RESID 112 (S): N 116.615 116.615 116.277 0.338 RESID 112 (S): HA 4.862 4.862 4.681 0.181 RESID 112 (S): C 170.519 170.519 173.281 -2.762 RESID 112 (S): CA 54.017 54.017 57.289 -3.272 RESID 112 (S): CB 62.948 62.948 65.035 -2.087 RESID 112 (S): H 8.035 8.035 7.930 0.105 RESID 113 (W): N 120.576 120.576 125.433 -4.857 RESID 113 (W): HA 4.554 4.554 4.667 -0.113 RESID 113 (W): C 174.599 174.599 175.330 -0.731 RESID 113 (W): CA 56.882 56.882 57.653 -0.771 RESID 113 (W): CB 27.360 27.360 29.126 -1.766 RESID 113 (W): H 8.318 8.318 8.415 -0.097 RESID 114 (K): N 123.372 123.372 127.620 -4.248 RESID 114 (K): HA 4.894 4.894 4.603 0.291 RESID 114 (K): C 172.772 172.772 174.388 -1.616 RESID 114 (K): CA 52.948 52.948 55.496 -2.548 RESID 114 (K): CB 34.250 34.250 36.453 -2.203 RESID 114 (K): H 8.782 8.782 8.882 -0.100 RESID 115 (T): N 120.929 120.929 121.006 -0.077 RESID 115 (T): HA 5.226 5.226 4.681 0.545 RESID 115 (T): C 171.778 171.778 174.664 -2.886 RESID 115 (T): CA 59.671 59.671 62.632 -2.961 RESID 115 (T): CB 66.938 66.938 68.784 -1.847 RESID 115 (T): H 8.689 8.689 8.535 0.154 RESID 116 (I): N 131.929 131.929 129.845 2.084 RESID 116 (I): HA 4.184 4.184 4.199 -0.015 RESID 116 (I): C 171.012 171.012 175.205 -4.193 RESID 116 (I): CA 56.357 56.357 60.646 -4.289 RESID 116 (I): CB 34.331 34.331 37.274 -2.943 RESID 116 (I): H 9.470 9.470 9.034 0.436 RESID 117 (E): N 124.514 124.514 128.261 -3.747 RESID 117 (E): HA 4.870 4.870 4.486 0.384 RESID 117 (E): C 173.332 173.332 175.919 -2.587 RESID 117 (E): CA 51.798 51.798 56.521 -4.723 RESID 117 (E): CB 29.693 29.693 30.149 -0.456 RESID 117 (E): H 8.089 8.089 8.304 -0.215 RESID 118 (I): N 125.005 125.005 125.839 -0.834 RESID 118 (I): HA 4.423 4.423 4.522 -0.099 RESID 118 (I): C 171.765 171.765 173.158 -1.393 RESID 118 (I): CA 55.640 55.640 58.207 -2.567 RESID 118 (I): CB 37.429 37.429 41.026 -3.597 RESID 118 (I): H 9.322 9.322 8.778 0.544 RESID 119 (P): HA 4.837 4.837 4.740 0.097 RESID 119 (P): C 176.780 176.780 178.191 -1.411 RESID 119 (P): CA 59.404 59.404 61.935 -2.531 RESID 119 (P): CB 29.065 29.065 32.534 -3.469 RESID 120 (F): N 124.627 124.627 120.021 4.606 RESID 120 (F): HA 4.994 4.994 4.394 0.600 RESID 120 (F): C 175.402 175.402 178.327 -2.925 RESID 120 (F): CA 59.272 59.272 59.448 -0.176 RESID 120 (F): CB 35.245 35.245 37.595 -2.350 RESID 120 (F): H 8.160 8.160 8.584 -0.424 RESID 121 (S): N 110.551 110.551 114.534 -3.983 RESID 121 (S): HA 4.647 4.647 4.423 0.224 RESID 121 (S): C 173.187 173.187 175.407 -2.220 RESID 121 (S): CA 57.359 57.359 60.909 -3.550 RESID 121 (S): CB 60.639 60.639 62.555 -1.916 RESID 121 (S): H 8.367 8.367 8.639 -0.272 RESID 122 (S): N 117.166 117.166 116.677 0.489 RESID 122 (S): HA 4.946 4.946 4.436 0.510 RESID 122 (S): C 172.296 172.296 173.491 -1.195 RESID 122 (S): CA 57.525 57.525 59.214 -1.689 RESID 122 (S): CB 61.716 61.716 63.886 -2.171 RESID 122 (S): H 8.537 8.537 7.699 0.838 RESID 123 (F): N 119.840 119.840 120.581 -0.741 RESID 123 (F): HA 4.647 4.647 5.160 -0.513 RESID 123 (F): C 173.527 173.527 175.833 -2.306 RESID 123 (F): CA 58.778 58.778 58.514 0.264 RESID 123 (F): CB 38.547 38.547 40.649 -2.102 RESID 123 (F): H 7.807 7.807 7.651 0.156 RESID 124 (R): N 120.098 120.098 120.939 -0.841 RESID 124 (R): HA 5.341 5.341 5.035 0.306 RESID 124 (R): C 172.631 172.631 174.803 -2.172 RESID 124 (R): CA 51.325 51.325 54.092 -2.767 RESID 124 (R): CB 30.721 30.721 35.319 -4.598 RESID 124 (R): H 9.297 9.297 9.135 0.162 RESID 125 (R): N 126.739 126.739 121.681 5.058 RESID 125 (R): HA 2.962 2.962 3.341 -0.379 RESID 125 (R): C 174.319 174.319 175.836 -1.517 RESID 125 (R): CA 55.036 55.036 56.186 -1.150 RESID 125 (R): CB 27.348 27.348 30.374 -3.026 RESID 125 (R): H 8.611 8.611 8.483 0.128 RESID 126 (R): N 126.556 126.556 125.886 0.670 RESID 126 (R): HA 3.964 3.964 4.125 -0.161 RESID 126 (R): C 174.021 174.021 175.161 -1.140 RESID 126 (R): CA 55.538 55.538 56.211 -0.673 RESID 126 (R): CB 29.739 29.739 29.885 -0.146 RESID 126 (R): H 7.917 7.917 8.048 -0.131 RESID 127 (L): N 124.550 124.550 124.078 0.472 RESID 127 (L): HA 4.654 4.654 4.447 0.207 RESID 127 (L): C 175.775 175.775 176.770 -0.995 RESID 127 (L): CA 53.208 53.208 55.183 -1.975 RESID 127 (L): CB 41.378 41.378 42.772 -1.394 RESID 127 (L): H 8.817 8.817 8.422 0.395 RESID 128 (D): N 116.209 116.209 119.182 -2.973 RESID 128 (D): HA 4.549 4.549 4.538 0.011 RESID 128 (D): C 172.491 172.491 175.838 -3.347 RESID 128 (D): CA 52.492 52.492 55.674 -3.182 RESID 128 (D): CB 36.582 36.582 41.257 -4.675 RESID 128 (D): H 9.072 9.072 8.154 0.918 RESID 129 (Y): N 119.329 119.329 119.731 -0.402 RESID 129 (Y): HA 4.353 4.353 4.548 -0.195 RESID 129 (Y): C 169.992 169.992 173.347 -3.355 RESID 129 (Y): CA 56.345 56.345 57.483 -1.138 RESID 129 (Y): CB 38.447 38.447 40.039 -1.592 RESID 129 (Y): H 7.002 7.002 7.524 -0.522 RESID 130 (Q): N 121.469 121.469 124.125 -2.656 RESID 130 (Q): HA 3.909 3.909 4.433 -0.524 RESID 130 (Q): C 170.223 170.223 173.202 -2.979 RESID 130 (Q): CA 49.789 49.789 53.067 -3.278 RESID 130 (Q): CB 29.625 29.625 31.247 -1.622 RESID 130 (Q): H 6.288 6.288 8.103 -1.815 RESID 132 (P): HA 4.410 4.410 4.246 0.164 RESID 132 (P): C 175.720 175.720 177.452 -1.732 RESID 132 (P): CA 62.073 62.073 64.554 -2.481 RESID 132 (P): CB 29.115 29.115 31.716 -2.601 RESID 133 (G): N 104.558 104.558 107.437 -2.879 RESID 133 (G): C 171.229 171.229 173.871 -2.642 RESID 133 (G): CA 42.515 42.515 44.138 -1.623 RESID 133 (G): H 8.298 8.298 8.698 -0.400 RESID 134 (Q): N 116.684 116.684 120.072 -3.388 RESID 134 (Q): HA 4.367 4.367 4.194 0.173 RESID 134 (Q): C 172.815 172.815 175.559 -2.744 RESID 134 (Q): CA 53.804 53.804 56.018 -2.214 RESID 134 (Q): CB 24.866 24.866 29.214 -4.348 RESID 134 (Q): H 7.273 7.273 7.414 -0.141 RESID 135 (D): N 118.688 118.688 121.712 -3.024 RESID 135 (D): HA 4.362 4.362 4.401 -0.039 RESID 135 (D): C 174.301 174.301 176.913 -2.612 RESID 135 (D): CA 51.810 51.810 55.042 -3.232 RESID 135 (D): CB 36.904 36.904 40.441 -3.537 RESID 135 (D): H 8.844 8.844 8.603 0.241 RESID 136 (M): N 114.721 114.721 112.493 2.228 RESID 136 (M): HA 4.035 4.035 4.250 -0.215 RESID 136 (M): C 174.252 174.252 175.655 -1.403 RESID 136 (M): CA 54.461 54.461 56.589 -2.127 RESID 136 (M): CB 29.439 29.439 29.848 -0.409 RESID 136 (M): H 7.585 7.585 7.653 -0.068 RESID 137 (S): N 118.130 118.130 115.515 2.615 RESID 137 (S): HA 4.392 4.392 4.495 -0.103 RESID 137 (S): C 174.811 174.811 176.257 -1.446 RESID 137 (S): CA 57.841 57.841 58.706 -0.866 RESID 137 (S): CB 62.369 62.369 63.966 -1.597 RESID 137 (S): H 9.140 9.140 8.199 0.941 RESID 138 (G): N 114.534 114.534 110.789 3.745 RESID 138 (G): C 170.903 170.903 174.213 -3.310 RESID 138 (G): CA 44.197 44.197 45.982 -1.785 RESID 138 (G): H 10.549 10.549 8.237 2.312 RESID 139 (T): N 112.564 112.564 116.414 -3.850 RESID 139 (T): HA 4.538 4.538 4.557 -0.019 RESID 139 (T): C 168.086 168.086 173.306 -5.220 RESID 139 (T): CA 57.132 57.132 61.107 -3.975 RESID 139 (T): CB 68.854 68.854 71.544 -2.690 RESID 139 (T): H 8.504 8.504 7.726 0.778 RESID 140 (L): N 129.971 129.971 126.919 3.052 RESID 140 (L): HA 3.771 3.771 3.626 0.145 RESID 140 (L): C 172.175 172.175 175.785 -3.610 RESID 140 (L): CA 51.335 51.335 53.528 -2.193 RESID 140 (L): CB 35.872 35.872 41.077 -5.205 RESID 140 (L): H 7.900 7.900 8.108 -0.208 RESID 141 (D): N 132.200 132.200 129.413 2.787 RESID 141 (D): HA 4.704 4.704 4.753 -0.049 RESID 141 (D): C 172.137 172.137 176.545 -4.408 RESID 141 (D): CA 51.692 51.692 53.750 -2.058 RESID 141 (D): CB 38.561 38.561 40.873 -2.312 RESID 141 (D): H 9.101 9.101 9.011 0.090 RESID 142 (L): N 122.667 122.667 119.199 3.468 RESID 142 (L): HA 3.740 3.740 3.895 -0.155 RESID 142 (L): CA 53.747 53.747 57.431 -3.684 RESID 142 (L): CB 39.898 39.898 41.419 -1.521 RESID 142 (L): H 7.799 7.799 7.667 0.132 RESID 143 (D): N 112.789 112.789 117.484 -4.695 RESID 143 (D): HA 4.916 4.916 4.294 0.622 RESID 143 (D): C 173.547 173.547 176.109 -2.562 RESID 143 (D): CA 51.101 51.101 56.216 -5.115 RESID 143 (D): CB 37.298 37.298 40.552 -3.254 RESID 143 (D): H 8.473 8.473 8.387 0.086 RESID 144 (N): N 120.743 120.743 116.155 4.588 RESID 144 (N): HA 5.079 5.079 4.804 0.275 RESID 144 (N): C 171.278 171.278 173.305 -2.027 RESID 144 (N): CA 49.474 49.474 52.070 -2.596 RESID 144 (N): CB 38.179 38.179 39.423 -1.244 RESID 144 (N): H 7.867 7.867 7.542 0.325 RESID 145 (I): N 122.844 122.844 120.059 2.785 RESID 145 (I): HA 3.840 3.840 4.445 -0.605 RESID 145 (I): C 172.420 172.420 175.758 -3.338 RESID 145 (I): CA 57.861 57.861 60.526 -2.665 RESID 145 (I): CB 33.407 33.407 38.820 -5.413 RESID 145 (I): H 8.770 8.770 7.277 1.493 RESID 146 (D): N 125.428 125.428 126.415 -0.987 RESID 146 (D): HA 4.653 4.653 4.745 -0.092 RESID 146 (D): C 172.931 172.931 175.337 -2.406 RESID 146 (D): CA 53.352 53.352 54.449 -1.097 RESID 146 (D): CB 43.912 43.912 44.224 -0.312 RESID 146 (D): H 9.355 9.355 9.075 0.280 RESID 147 (S): N 108.442 108.442 111.940 -3.498 RESID 147 (S): HA 5.054 5.054 5.077 -0.023 RESID 147 (S): C 169.957 169.957 172.524 -2.567 RESID 147 (S): CA 54.584 54.584 57.661 -3.077 RESID 147 (S): CB 62.518 62.518 66.321 -3.803 RESID 147 (S): H 7.927 7.927 7.629 0.298 RESID 148 (I): N 110.150 110.150 114.294 -4.144 RESID 148 (I): HA 5.649 5.649 5.364 0.285 RESID 148 (I): C 171.932 171.932 174.312 -2.380 RESID 148 (I): CA 56.622 56.622 58.946 -2.324 RESID 148 (I): CB 38.713 38.713 41.890 -3.177 RESID 148 (I): H 8.043 8.043 8.688 -0.645 RESID 149 (H): N 118.612 118.612 119.709 -1.097 RESID 149 (H): HA 6.490 6.490 5.473 1.017 RESID 149 (H): C 174.287 174.287 174.285 0.002 RESID 149 (H): CA 51.902 51.902 55.183 -3.281 RESID 149 (H): CB 33.959 33.959 34.815 -0.856 RESID 149 (H): H 9.331 9.331 8.405 0.926 RESID 150 (F): N 117.037 117.037 124.133 -7.096 RESID 150 (F): HA 5.530 5.530 4.898 0.632 RESID 150 (F): C 172.808 172.808 173.943 -1.135 RESID 150 (F): CA 56.503 56.503 57.998 -1.495 RESID 150 (F): CB 39.280 39.280 40.347 -1.067 RESID 150 (F): H 8.788 8.788 8.536 0.252 RESID 151 (M): N 119.781 119.781 125.342 -5.561 RESID 151 (M): HA 4.664 4.664 4.313 0.351 RESID 151 (M): C 170.282 170.282 173.982 -3.700 RESID 151 (M): CA 52.146 52.146 53.444 -1.298 RESID 151 (M): CB 34.947 34.947 36.576 -1.629 RESID 151 (M): H 9.761 9.761 7.872 1.889 RESID 152 (Y): N 117.149 117.149 118.896 -1.747 RESID 152 (Y): HA 4.076 4.076 4.308 -0.232 RESID 152 (Y): C 171.554 171.554 173.863 -2.309 RESID 152 (Y): CA 55.345 55.345 56.732 -1.387 RESID 152 (Y): CB 36.904 36.904 38.071 -1.167 RESID 152 (Y): H 6.275 6.275 8.072 -1.797 RESID 153 (A): N 121.523 121.523 124.645 -3.122 RESID 153 (A): HA 4.163 4.163 4.446 -0.283 RESID 153 (A): C 173.777 173.777 175.568 -1.791 RESID 153 (A): CA 49.185 49.185 51.853 -2.668 RESID 153 (A): CB 19.965 19.965 19.669 0.296 RESID 153 (A): H 10.019 10.019 8.059 1.960 RESID 154 (N): N 114.643 114.643 115.692 -1.049 RESID 154 (N): HA 5.184 5.184 4.911 0.273 RESID 154 (N): C 173.267 173.267 173.882 -0.615 RESID 154 (N): CA 49.915 49.915 52.842 -2.926 RESID 154 (N): CB 36.713 36.713 40.545 -3.832 RESID 154 (N): H 8.141 8.141 8.014 0.127 RESID 156 (K): N 119.099 119.099 119.637 -0.538 RESID 156 (K): HA 4.738 4.738 4.686 0.052 RESID 156 (K): C 173.965 173.965 175.515 -1.550 RESID 156 (K): CA 53.872 53.872 54.612 -0.740 RESID 156 (K): CB 30.426 30.426 35.861 -5.434 RESID 156 (K): H 8.298 8.298 8.653 -0.355 RESID 157 (S): N 115.584 115.584 114.025 1.559 RESID 157 (S): HA 5.055 5.055 3.685 1.370 RESID 157 (S): C 169.925 169.925 173.981 -4.056 RESID 157 (S): CA 55.617 55.617 58.940 -3.323 RESID 157 (S): CB 63.180 63.180 63.773 -0.593 RESID 157 (S): H 8.240 8.240 8.404 -0.164 RESID 158 (G): N 108.219 108.219 106.677 1.542 RESID 158 (G): C 168.322 168.322 171.570 -3.248 RESID 158 (G): CA 43.565 43.565 45.202 -1.637 RESID 158 (G): H 6.942 6.942 7.898 -0.956 RESID 159 (K): N 116.608 116.608 119.975 -3.367 RESID 159 (K): HA 5.521 5.521 5.576 -0.055 RESID 159 (K): C 172.966 172.966 175.397 -2.431 RESID 159 (K): CA 53.141 53.141 54.901 -1.760 RESID 159 (K): CB 34.705 34.705 36.452 -1.747 RESID 159 (K): H 7.925 7.925 8.630 -0.705 RESID 160 (F): N 121.804 121.804 119.597 2.207 RESID 160 (F): HA 5.525 5.525 5.104 0.421 RESID 160 (F): C 168.125 168.125 172.194 -4.069 RESID 160 (F): CA 53.315 53.315 56.482 -3.167 RESID 160 (F): CB 39.051 39.051 42.194 -3.143 RESID 160 (F): H 8.834 8.834 9.041 -0.207 RESID 161 (V): N 119.787 119.787 114.461 5.326 RESID 161 (V): HA 5.378 5.378 5.206 0.172 RESID 161 (V): C 170.736 170.736 174.031 -3.295 RESID 161 (V): CA 56.656 56.656 59.827 -3.171 RESID 161 (V): CB 31.937 31.937 34.294 -2.357 RESID 161 (V): H 9.277 9.277 9.153 0.124 RESID 162 (V): N 121.357 121.357 122.049 -0.692 RESID 162 (V): HA 5.967 5.967 5.163 0.804 RESID 162 (V): C 170.928 170.928 173.566 -2.638 RESID 162 (V): CA 55.686 55.686 59.808 -4.122 RESID 162 (V): CB 33.842 33.842 36.186 -2.344 RESID 162 (V): H 8.453 8.453 8.723 -0.270 RESID 163 (D): N 119.088 119.088 126.848 -7.760 RESID 163 (D): HA 5.579 5.579 5.356 0.223 RESID 163 (D): C 172.563 172.563 174.796 -2.233 RESID 163 (D): CA 49.482 49.482 51.939 -2.457 RESID 163 (D): CB 42.463 42.463 45.117 -2.655 RESID 163 (D): H 9.233 9.233 8.790 0.443 RESID 164 (N): N 117.316 117.316 116.441 0.875 RESID 164 (N): HA 4.649 4.649 4.504 0.145 RESID 164 (N): C 170.940 170.940 174.550 -3.610 RESID 164 (N): CA 52.672 52.672 54.661 -1.989 RESID 164 (N): CB 35.395 35.395 37.344 -1.949 RESID 164 (N): H 9.864 9.864 9.128 0.736 RESID 165 (I): N 118.660 118.660 120.045 -1.385 RESID 165 (I): HA 5.439 5.439 4.598 0.841 RESID 165 (I): C 173.336 173.336 175.194 -1.858 RESID 165 (I): CA 59.155 59.155 61.850 -2.695 RESID 165 (I): CB 35.187 35.187 37.865 -2.678 RESID 165 (I): H 8.716 8.716 8.331 0.385 RESID 166 (K): N 127.896 127.896 125.242 2.654 RESID 166 (K): HA 5.178 5.178 4.879 0.299 RESID 166 (K): C 170.453 170.453 174.101 -3.648 RESID 166 (K): CA 52.524 52.524 54.185 -1.661 RESID 166 (K): CB 35.246 35.246 36.708 -1.462 RESID 166 (K): H 9.921 9.921 9.079 0.842 RESID 167 (L): N 120.747 120.747 119.663 1.084 RESID 167 (L): HA 4.836 4.836 4.944 -0.108 RESID 167 (L): C 173.703 173.703 175.142 -1.439 RESID 167 (L): CA 50.579 50.579 52.831 -2.252 RESID 167 (L): CB 40.711 40.711 44.084 -3.373 RESID 167 (L): H 8.552 8.552 8.057 0.495 RESID 168 (I): N 116.914 116.914 118.263 -1.349 RESID 168 (I): HA 4.989 4.989 4.808 0.181 RESID 168 (I): C 173.923 173.923 175.838 -1.915 RESID 168 (I): CA 57.376 57.376 58.559 -1.183 RESID 168 (I): CB 38.938 38.938 40.767 -1.829 RESID 168 (I): H 8.523 8.523 8.827 -0.304 RESID 169 (G): N 114.527 114.527 111.750 2.777 RESID 169 (G): C 169.252 169.252 173.576 -4.324 RESID 169 (G): CA 42.925 42.925 45.103 -2.178 RESID 169 (G): H 8.942 8.942 9.294 -0.352 RESID 170 (A): N 123.678 123.678 123.066 0.612 RESID 170 (A): HA 4.424 4.424 4.726 -0.302 RESID 170 (A): C 174.985 174.985 177.934 -2.949 RESID 170 (A): CA 49.344 49.344 50.565 -1.220 RESID 170 (A): CB 17.087 17.087 20.802 -3.715 RESID 170 (A): H 8.321 8.321 7.534 0.787 RESID 171 (L): N 122.139 122.139 121.974 0.165 RESID 171 (L): HA 4.405 4.405 4.470 -0.065 RESID 171 (L): C 174.478 174.478 176.221 -1.743 RESID 171 (L): CA 52.634 52.634 54.720 -2.086 RESID 171 (L): CB 40.111 40.111 41.040 -0.929 RESID 171 (L): H 8.182 8.182 8.480 -0.298 N HA C CA CB H RESID 3 (S): 0.357 ----- -0.780 ----- ----- -0.758 RESID 6 (G): 0.986 ----- -2.330 -2.331 ----- 0.295 RESID 7 (E): 1.429 0.352 -1.449 -2.139 -2.016 0.202 RESID 8 (K): 1.658 -0.062 -2.430 -2.852 -2.849 0.457 RESID 9 (M): 4.703 0.290 -2.960 -3.082 -4.680 0.378 RESID 10 (L): 6.097 0.196 -1.679 -2.280 -2.737 0.925 RESID 11 (D): -1.686 -0.049 -3.616 -0.443 -3.779 0.175 RESID 12 (D): 3.041 -0.047 -1.881 -3.763 -3.839 -0.757 RESID 13 (F): 1.714 0.073 -3.282 -0.521 -4.659 1.860 RESID 14 (E): -5.630 0.793 -1.990 -5.170 -4.255 -0.066 RESID 15 (G): 0.896 ----- -2.420 -3.009 ----- -0.118 RESID 16 (V): 0.226 -0.021 -2.149 -2.155 -2.818 -0.052 RESID 17 (L): -4.120 0.124 -1.721 -2.715 -3.053 -0.216 RESID 18 (N): 3.532 0.253 -3.483 -1.527 -1.848 1.232 RESID 19 (W): -1.882 0.016 -1.965 -1.804 -2.692 -1.028 RESID 20 (G): 1.376 ----- -2.274 -3.473 ----- 0.667 RESID 21 (S): -7.636 0.427 -3.672 -2.271 -0.767 0.179 RESID 22 (Y): -2.387 0.291 -2.257 -3.352 -2.886 0.140 RESID 23 (S): -4.971 -0.233 -3.969 -1.748 -3.915 0.011 RESID 24 (G): -4.695 ----- -5.470 -1.331 ----- -0.688 RESID 25 (E): -3.114 -0.026 -4.539 -4.409 -4.130 0.332 RESID 26 (G): -0.053 ----- -1.986 -1.609 ----- 0.137 RESID 27 (A): 1.844 -0.025 -0.803 -1.697 -4.320 -0.376 RESID 28 (K): -3.024 -0.026 -3.185 -3.391 -2.101 -0.150 RESID 29 (V): -2.890 0.018 -5.178 -3.227 -2.780 -0.265 RESID 30 (S): -1.898 0.144 -3.442 -3.404 -2.259 -0.409 RESID 31 (T): -3.516 0.587 -2.627 -4.401 -0.230 -0.107 RESID 32 (K): -2.689 0.074 -3.304 -1.992 -2.402 -0.265 RESID 33 (I): 1.728 0.006 -2.127 -2.872 -5.764 0.280 RESID 34 (V): -1.402 0.182 -1.814 -2.443 -0.296 -0.477 RESID 35 (S): -0.494 0.062 ----- -0.763 -2.950 -0.080 RESID 36 (G): 2.274 ----- -2.944 -3.068 ----- 0.961 RESID 37 (K): 10.535 -0.515 -1.972 -2.476 -4.079 0.320 RESID 38 (T): -1.555 0.009 -1.922 -4.809 -2.872 -0.677 RESID 40 (N): 7.111 0.454 -2.014 -1.900 -1.727 2.159 RESID 41 (G): 6.377 ----- -5.215 -2.583 ----- 1.175 RESID 42 (M): -0.631 -0.183 -2.628 -2.467 -2.150 -0.716 RESID 43 (E): 1.393 -0.263 -1.459 -2.807 -3.238 0.620 RESID 44 (V): 5.695 -0.526 -1.366 -1.251 -6.511 0.323 RESID 45 (S): -3.543 -0.439 -2.154 -3.204 -4.236 -0.389 RESID 46 (Y): 3.272 -0.122 -1.846 -3.856 -3.911 -0.700 RESID 47 (T): -1.777 0.477 -2.169 -3.301 -0.766 0.365 RESID 48 (G): 0.245 ----- -1.168 -1.407 ----- 0.301 RESID 49 (T): -4.089 0.208 -2.194 -2.242 -1.078 0.940 RESID 51 (D): -1.596 0.216 -3.746 -1.795 -2.885 0.604 RESID 52 (G): 0.110 ----- -2.884 -2.072 ----- 0.078 RESID 53 (Y): -1.843 -0.659 -3.828 -4.717 -1.375 -1.127 RESID 54 (W): -5.600 -0.391 -3.478 -3.712 -2.356 -1.355 RESID 55 (G): 2.826 ----- -3.812 -2.021 ----- 0.267 RESID 56 (T): -2.078 0.877 -2.283 -4.451 -1.793 1.111 RESID 57 (V): -3.933 0.884 -5.059 -5.021 -1.684 0.163 RESID 58 (Y): 3.111 0.027 -1.494 -3.819 -5.940 -0.259 RESID 59 (S): 0.372 -0.169 -2.949 -1.467 -3.435 -0.183 RESID 60 (L): -3.701 -0.431 -1.975 -3.342 -2.334 0.035 RESID 61 (P): ----- 0.222 -2.917 -2.610 -2.706 ----- RESID 62 (D): -0.795 0.024 -2.280 -2.520 -3.868 -0.936 RESID 63 (G): 6.683 ----- -1.709 -1.441 ----- 0.353 RESID 64 (D): -6.501 0.571 -1.491 -3.585 -3.238 -0.024 RESID 65 (W): 10.577 0.632 -3.575 -5.307 -2.145 2.157 RESID 66 (S): -1.132 -0.229 ----- -0.858 -1.804 1.055 RESID 70 (K): 0.431 -0.087 -4.347 -3.515 -1.824 0.695 RESID 71 (I): -2.443 0.631 -4.552 -4.019 -1.643 -0.920 RESID 72 (S): 2.035 0.836 -2.399 -3.634 -0.555 0.664 RESID 73 (F): -4.078 -0.383 -3.201 -1.243 -2.884 0.256 RESID 74 (D): -1.246 0.741 -0.952 -3.041 -1.698 0.185 RESID 75 (I): -5.032 1.329 -1.774 -2.204 0.214 1.770 RESID 76 (K): -1.010 -0.036 -1.502 -1.207 -2.309 -0.068 RESID 77 (S): 4.450 -0.103 -2.955 -2.022 -2.413 0.610 RESID 78 (V): -0.205 -0.116 -2.711 -2.247 -2.652 -0.667 RESID 79 (D): 0.007 0.067 -3.117 -3.011 -3.415 0.400 RESID 80 (G): 0.164 ----- -3.707 -2.987 ----- 0.104 RESID 81 (S): 0.618 0.268 -2.826 -3.133 -1.495 0.175 RESID 82 (A): 7.958 1.049 -3.003 -4.044 -0.868 0.380 RESID 83 (N): 2.973 0.458 -4.444 -1.233 0.519 0.045 RESID 84 (E): 6.727 0.077 -4.666 -2.586 -1.955 -0.474 RESID 85 (I): 1.194 -0.261 -2.025 -0.701 -2.567 0.167 RESID 86 (R): 0.160 0.509 -3.562 -0.730 -1.432 0.751 RESID 87 (F): 3.886 0.147 ----- -1.699 -1.711 0.288 RESID 88 (M): 9.498 0.147 -3.261 -4.453 -0.126 -0.152 RESID 89 (I): 0.123 -0.733 -2.323 -0.956 -3.860 0.335 RESID 90 (A): -1.260 0.448 -0.234 -2.772 -3.396 -0.471 RESID 91 (E): -1.357 0.087 -3.053 -2.824 -1.427 0.153 RESID 92 (K): -2.803 -0.183 -2.129 -1.632 -3.034 -0.330 RESID 93 (S): -0.585 -0.339 -2.306 -3.487 -2.142 -0.516 RESID 94 (I): -1.795 0.487 -2.446 -2.966 -1.816 0.103 RESID 95 (N): -0.875 0.269 -2.312 -3.677 -2.510 0.121 RESID 96 (G): -1.529 ----- -3.342 -2.871 ----- -0.233 RESID 97 (V): -1.765 0.055 -2.811 -2.241 -2.896 0.493 RESID 98 (G): 0.336 ----- -3.444 -2.651 ----- 0.246 RESID 99 (D): -5.099 -0.080 -3.131 -2.936 -3.510 0.410 RESID 100 (G): 2.960 ----- -4.936 -3.414 ----- 0.196 RESID 101 (E): -0.631 0.549 -2.393 -0.880 1.333 -0.280 RESID 102 (H): -0.061 0.615 0.003 -3.353 2.511 1.062 RESID 103 (W): 2.250 -0.430 -1.791 -1.586 -3.113 0.170 RESID 104 (V): -3.587 0.531 -0.390 -2.016 -0.334 0.784 RESID 105 (Y): -1.347 -0.080 -1.199 -0.476 -0.177 0.101 RESID 106 (S): 1.211 0.119 -2.627 0.063 -3.220 -0.439 RESID 107 (I): 0.246 0.255 -1.961 -1.958 -1.800 0.292 RESID 108 (T): 4.500 0.358 -2.856 -2.265 -1.398 0.614 RESID 109 (P): ----- -0.154 -4.986 -2.780 -3.170 ----- RESID 110 (D): 1.637 0.518 -2.930 -3.456 -1.866 0.451 RESID 111 (S): -1.497 -0.390 ----- -0.387 -3.104 -0.053 RESID 112 (S): 0.338 0.181 -2.762 -3.272 -2.087 0.105 RESID 113 (W): -4.857 -0.113 -0.731 -0.771 -1.766 -0.097 RESID 114 (K): -4.248 0.291 -1.616 -2.548 -2.203 -0.100 RESID 115 (T): -0.077 0.545 -2.886 -2.961 -1.847 0.154 RESID 116 (I): 2.084 -0.015 -4.193 -4.289 -2.943 0.436 RESID 117 (E): -3.747 0.384 -2.587 -4.723 -0.456 -0.215 RESID 118 (I): -0.834 -0.099 -1.393 -2.567 -3.597 0.544 RESID 119 (P): ----- 0.097 -1.411 -2.531 -3.469 ----- RESID 120 (F): 4.606 0.600 -2.925 -0.176 -2.350 -0.424 RESID 121 (S): -3.983 0.224 -2.220 -3.550 -1.916 -0.272 RESID 122 (S): 0.489 0.510 -1.195 -1.689 -2.171 0.838 RESID 123 (F): -0.741 -0.513 -2.306 0.264 -2.102 0.156 RESID 124 (R): -0.841 0.306 -2.172 -2.767 -4.598 0.162 RESID 125 (R): 5.058 -0.379 -1.517 -1.150 -3.026 0.128 RESID 126 (R): 0.670 -0.161 -1.140 -0.673 -0.146 -0.131 RESID 127 (L): 0.472 0.207 -0.995 -1.975 -1.394 0.395 RESID 128 (D): -2.973 0.011 -3.347 -3.182 -4.675 0.918 RESID 129 (Y): -0.402 -0.195 -3.355 -1.138 -1.592 -0.522 RESID 130 (Q): -2.656 -0.524 -2.979 -3.278 -1.622 -1.815 RESID 132 (P): ----- 0.164 -1.732 -2.481 -2.601 ----- RESID 133 (G): -2.879 ----- -2.642 -1.623 ----- -0.400 RESID 134 (Q): -3.388 0.173 -2.744 -2.214 -4.348 -0.141 RESID 135 (D): -3.024 -0.039 -2.612 -3.232 -3.537 0.241 RESID 136 (M): 2.228 -0.215 -1.403 -2.127 -0.409 -0.068 RESID 137 (S): 2.615 -0.103 -1.446 -0.866 -1.597 0.941 RESID 138 (G): 3.745 ----- -3.310 -1.785 ----- 2.312 RESID 139 (T): -3.850 -0.019 -5.220 -3.975 -2.690 0.778 RESID 140 (L): 3.052 0.145 -3.610 -2.193 -5.205 -0.208 RESID 141 (D): 2.787 -0.049 -4.408 -2.058 -2.312 0.090 RESID 142 (L): 3.468 -0.155 ----- -3.684 -1.521 0.132 RESID 143 (D): -4.695 0.622 -2.562 -5.115 -3.254 0.086 RESID 144 (N): 4.588 0.275 -2.027 -2.596 -1.244 0.325 RESID 145 (I): 2.785 -0.605 -3.338 -2.665 -5.413 1.493 RESID 146 (D): -0.987 -0.092 -2.406 -1.097 -0.312 0.280 RESID 147 (S): -3.498 -0.023 -2.567 -3.077 -3.803 0.298 RESID 148 (I): -4.144 0.285 -2.380 -2.324 -3.177 -0.645 RESID 149 (H): -1.097 1.017 0.002 -3.281 -0.856 0.926 RESID 150 (F): -7.096 0.632 -1.135 -1.495 -1.067 0.252 RESID 151 (M): -5.561 0.351 -3.700 -1.298 -1.629 1.889 RESID 152 (Y): -1.747 -0.232 -2.309 -1.387 -1.167 -1.797 RESID 153 (A): -3.122 -0.283 -1.791 -2.668 0.296 1.960 RESID 154 (N): -1.049 0.273 -0.615 -2.926 -3.832 0.127 RESID 156 (K): -0.538 0.052 -1.550 -0.740 -5.434 -0.355 RESID 157 (S): 1.559 1.370 -4.056 -3.323 -0.593 -0.164 RESID 158 (G): 1.542 ----- -3.248 -1.637 ----- -0.956 RESID 159 (K): -3.367 -0.055 -2.431 -1.760 -1.747 -0.705 RESID 160 (F): 2.207 0.421 -4.069 -3.167 -3.143 -0.207 RESID 161 (V): 5.326 0.172 -3.295 -3.171 -2.357 0.124 RESID 162 (V): -0.692 0.804 -2.638 -4.122 -2.344 -0.270 RESID 163 (D): -7.760 0.223 -2.233 -2.457 -2.655 0.443 RESID 164 (N): 0.875 0.145 -3.610 -1.989 -1.949 0.736 RESID 165 (I): -1.385 0.841 -1.858 -2.695 -2.678 0.385 RESID 166 (K): 2.654 0.299 -3.648 -1.661 -1.462 0.842 RESID 167 (L): 1.084 -0.108 -1.439 -2.252 -3.373 0.495 RESID 168 (I): -1.349 0.181 -1.915 -1.183 -1.829 -0.304 RESID 169 (G): 2.777 ----- -4.324 -2.178 ----- -0.352 RESID 170 (A): 0.612 -0.302 -2.949 -1.220 -3.715 0.787 RESID 171 (L): 0.165 -0.065 -1.743 -2.086 -0.929 -0.298 DATA CS_STAT_INFO N RMS: 3.442 ppm Count: 157 Average Difference: 0.115 +/- 3.451 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 179 Average Difference: -0.132 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 2.822 ppm Count: 156 Average Difference: 2.596 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 2.738 ppm Count: 160 Average Difference: 2.489 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 2.786 ppm Count: 141 Average Difference: 2.382 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 157 Average Difference: -0.166 +/- 0.685 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 125.411 -6.363 RESID 2 (A): HA 4.284 4.284 4.928 -0.644 RESID 2 (A): C 174.144 174.144 176.896 -2.752 RESID 2 (A): CA 48.383 48.383 51.955 -3.572 RESID 2 (A): CB 19.829 19.829 20.030 -0.201 RESID 2 (A): H 9.577 9.577 8.580 0.997 RESID 3 (S): N 114.278 114.278 118.456 -4.178 RESID 3 (S): C 173.040 173.040 173.815 -0.775 RESID 3 (S): H 8.152 8.152 8.590 -0.438 RESID 6 (G): N 112.362 112.362 108.677 3.685 RESID 6 (G): C 170.686 170.686 172.667 -1.981 RESID 6 (G): CA 43.313 43.313 45.397 -2.084 RESID 6 (G): H 8.750 8.750 7.940 0.810 RESID 7 (E): N 117.722 117.722 120.620 -2.898 RESID 7 (E): HA 5.429 5.429 5.734 -0.305 RESID 7 (E): C 172.744 172.744 175.671 -2.927 RESID 7 (E): CA 52.248 52.248 55.023 -2.775 RESID 7 (E): CB 31.170 31.170 33.125 -1.955 RESID 7 (E): H 8.078 8.078 8.151 -0.073 RESID 8 (K): N 122.832 122.832 120.536 2.296 RESID 8 (K): HA 4.539 4.539 4.712 -0.173 RESID 8 (K): C 171.963 171.963 174.759 -2.796 RESID 8 (K): CA 52.565 52.565 54.671 -2.106 RESID 8 (K): CB 33.185 33.185 34.643 -1.458 RESID 8 (K): H 8.434 8.434 8.632 -0.198 RESID 9 (M): N 128.562 128.562 123.333 5.229 RESID 9 (M): HA 4.536 4.536 4.371 0.165 RESID 9 (M): C 172.911 172.911 175.078 -2.167 RESID 9 (M): CA 53.012 53.012 55.763 -2.751 RESID 9 (M): CB 28.376 28.376 32.789 -4.413 RESID 9 (M): H 8.984 8.984 8.675 0.309 RESID 10 (L): N 129.881 129.881 125.652 4.229 RESID 10 (L): HA 4.664 4.664 4.681 -0.017 RESID 10 (L): C 174.887 174.887 176.797 -1.910 RESID 10 (L): CA 53.213 53.213 55.469 -2.256 RESID 10 (L): CB 40.399 40.399 43.680 -3.281 RESID 10 (L): H 9.751 9.751 8.741 1.010 RESID 11 (D): N 115.516 115.516 116.918 -1.402 RESID 11 (D): HA 4.723 4.723 4.757 -0.034 RESID 11 (D): C 170.836 170.836 174.121 -3.285 RESID 11 (D): CA 53.583 53.583 53.960 -0.377 RESID 11 (D): CB 40.219 40.219 43.826 -3.607 RESID 11 (D): H 8.110 8.110 7.841 0.269 RESID 12 (D): N 124.144 124.144 124.843 -0.699 RESID 12 (D): HA 4.851 4.851 4.669 0.182 RESID 12 (D): C 175.055 175.055 176.069 -1.014 RESID 12 (D): CA 50.310 50.310 52.252 -1.942 RESID 12 (D): CB 38.195 38.195 40.514 -2.319 RESID 12 (D): H 8.053 8.053 8.628 -0.575 RESID 13 (F): N 117.584 117.584 113.512 4.072 RESID 13 (F): HA 4.272 4.272 4.465 -0.193 RESID 13 (F): C 171.960 171.960 175.554 -3.594 RESID 13 (F): CA 58.913 58.913 58.977 -0.064 RESID 13 (F): CB 32.175 32.175 36.410 -4.235 RESID 13 (F): H 9.327 9.327 7.440 1.887 RESID 14 (E): N 113.122 113.122 117.478 -4.356 RESID 14 (E): HA 5.049 5.049 4.537 0.512 RESID 14 (E): C 175.300 175.300 178.066 -2.766 RESID 14 (E): CA 51.981 51.981 57.377 -5.396 RESID 14 (E): CB 24.994 24.994 29.916 -4.922 RESID 14 (E): H 8.165 8.165 8.416 -0.251 RESID 15 (G): N 110.108 110.108 109.394 0.714 RESID 15 (G): C 171.609 171.609 174.557 -2.948 RESID 15 (G): CA 41.854 41.854 45.063 -3.209 RESID 15 (G): H 8.117 8.117 8.115 0.002 RESID 16 (V): N 121.792 121.792 119.734 2.058 RESID 16 (V): HA 4.271 4.271 4.171 0.100 RESID 16 (V): C 173.203 173.203 175.214 -2.011 RESID 16 (V): CA 59.283 59.283 61.541 -2.258 RESID 16 (V): CB 30.201 30.201 33.419 -3.218 RESID 16 (V): H 8.190 8.190 7.908 0.282 RESID 17 (L): N 124.682 124.682 125.986 -1.304 RESID 17 (L): HA 4.898 4.898 4.475 0.423 RESID 17 (L): C 174.685 174.685 176.514 -1.829 RESID 17 (L): CA 52.798 52.798 55.555 -2.757 RESID 17 (L): CB 39.136 39.136 43.097 -3.961 RESID 17 (L): H 8.500 8.500 8.476 0.024 RESID 18 (N): N 127.589 127.589 120.352 7.237 RESID 18 (N): HA 5.147 5.147 4.463 0.684 RESID 18 (N): C 171.583 171.583 173.399 -1.816 RESID 18 (N): CA 50.977 50.977 52.283 -1.306 RESID 18 (N): CB 37.143 37.143 38.327 -1.184 RESID 18 (N): H 9.956 9.956 8.478 1.478 RESID 19 (W): N 119.913 119.913 118.998 0.915 RESID 19 (W): HA 5.058 5.058 5.122 -0.064 RESID 19 (W): C 174.918 174.918 176.230 -1.312 RESID 19 (W): CA 55.376 55.376 55.819 -0.443 RESID 19 (W): CB 27.400 27.400 31.896 -4.496 RESID 19 (W): H 7.057 7.057 7.284 -0.227 RESID 20 (G): N 112.934 112.934 109.858 3.076 RESID 20 (G): C 171.436 171.436 173.143 -1.707 RESID 20 (G): CA 40.940 40.940 45.103 -4.163 RESID 20 (G): H 9.622 9.622 8.910 0.712 RESID 21 (S): N 114.752 114.752 115.361 -0.609 RESID 21 (S): HA 5.686 5.686 5.411 0.275 RESID 21 (S): C 170.314 170.314 173.380 -3.066 RESID 21 (S): CA 55.911 55.911 57.547 -1.635 RESID 21 (S): CB 64.070 64.070 66.843 -2.773 RESID 21 (S): H 8.899 8.899 8.556 0.343 RESID 22 (Y): N 118.001 118.001 120.275 -2.274 RESID 22 (Y): HA 5.300 5.300 5.049 0.251 RESID 22 (Y): C 170.760 170.760 172.923 -2.163 RESID 22 (Y): CA 53.650 53.650 57.333 -3.683 RESID 22 (Y): CB 37.824 37.824 40.724 -2.900 RESID 22 (Y): H 8.807 8.807 8.647 0.160 RESID 23 (S): N 109.826 109.826 116.619 -6.793 RESID 23 (S): HA 4.912 4.912 5.469 -0.557 RESID 23 (S): C 169.918 169.918 173.173 -3.255 RESID 23 (S): CA 55.664 55.664 57.200 -1.536 RESID 23 (S): CB 62.361 62.361 66.811 -4.450 RESID 23 (S): H 8.435 8.435 8.710 -0.275 RESID 24 (G): N 103.788 103.788 107.395 -3.607 RESID 24 (G): C 170.240 170.240 172.827 -2.587 RESID 24 (G): CA 42.767 42.767 45.448 -2.681 RESID 24 (G): H 7.339 7.339 8.584 -1.245 RESID 25 (E): N 116.420 116.420 119.671 -3.251 RESID 25 (E): HA 4.109 4.109 3.968 0.141 RESID 25 (E): C 173.683 173.683 176.804 -3.121 RESID 25 (E): CA 53.687 53.687 57.388 -3.700 RESID 25 (E): CB 25.146 25.146 28.123 -2.977 RESID 25 (E): H 8.962 8.962 8.839 0.123 RESID 26 (G): N 106.660 106.660 102.657 4.003 RESID 26 (G): C 171.638 171.638 174.491 -2.853 RESID 26 (G): CA 43.173 43.173 44.919 -1.746 RESID 26 (G): H 8.483 8.483 8.319 0.164 RESID 27 (A): N 123.407 123.407 123.783 -0.376 RESID 27 (A): HA 4.647 4.647 4.495 0.152 RESID 27 (A): C 174.232 174.232 176.001 -1.769 RESID 27 (A): CA 49.563 49.563 52.084 -2.522 RESID 27 (A): CB 17.538 17.538 20.572 -3.034 RESID 27 (A): H 7.182 7.182 7.543 -0.361 RESID 28 (K): N 117.590 117.590 120.076 -2.486 RESID 28 (K): HA 4.892 4.892 4.745 0.147 RESID 28 (K): C 171.365 171.365 174.717 -3.352 RESID 28 (K): CA 52.419 52.419 55.562 -3.143 RESID 28 (K): CB 34.544 34.544 36.534 -1.990 RESID 28 (K): H 8.650 8.650 8.465 0.185 RESID 29 (V): N 118.148 118.148 123.455 -5.307 RESID 29 (V): HA 5.241 5.241 5.224 0.017 RESID 29 (V): C 169.809 169.809 174.935 -5.126 RESID 29 (V): CA 57.083 57.083 60.005 -2.922 RESID 29 (V): CB 31.475 31.475 34.395 -2.920 RESID 29 (V): H 8.327 8.327 8.556 -0.229 RESID 30 (S): N 120.964 120.964 121.089 -0.125 RESID 30 (S): HA 4.993 4.993 4.807 0.186 RESID 30 (S): C 170.354 170.354 173.024 -2.670 RESID 30 (S): CA 54.438 54.438 58.453 -4.015 RESID 30 (S): CB 63.262 63.262 64.990 -1.728 RESID 30 (S): H 8.797 8.797 8.533 0.264 RESID 31 (T): N 112.970 112.970 116.853 -3.883 RESID 31 (T): HA 5.618 5.618 5.117 0.501 RESID 31 (T): C 171.857 171.857 174.719 -2.862 RESID 31 (T): CA 56.212 56.212 60.751 -4.538 RESID 31 (T): CB 69.719 69.719 69.614 0.105 RESID 31 (T): H 8.384 8.384 8.417 -0.033 RESID 32 (K): N 119.710 119.710 125.407 -5.697 RESID 32 (K): HA 4.726 4.726 4.596 0.130 RESID 32 (K): C 171.734 171.734 174.797 -3.063 RESID 32 (K): CA 52.973 52.973 54.323 -1.350 RESID 32 (K): CB 34.094 34.094 36.802 -2.708 RESID 32 (K): H 8.530 8.530 8.845 -0.315 RESID 33 (I): N 124.276 124.276 121.518 2.758 RESID 33 (I): HA 4.974 4.974 4.949 0.025 RESID 33 (I): C 173.578 173.578 176.026 -2.448 RESID 33 (I): CA 57.439 57.439 58.895 -1.456 RESID 33 (I): CB 33.463 33.463 38.730 -5.268 RESID 33 (I): H 8.669 8.669 8.289 0.381 RESID 34 (V): N 121.698 121.698 121.880 -0.182 RESID 34 (V): HA 4.867 4.867 4.702 0.165 RESID 34 (V): C 172.702 172.702 174.757 -2.055 RESID 34 (V): CA 56.659 56.659 59.928 -3.269 RESID 34 (V): CB 33.909 33.909 35.154 -1.245 RESID 34 (V): H 8.463 8.463 8.630 -0.167 RESID 35 (S): N 115.704 115.704 117.649 -1.945 RESID 35 (S): HA 4.590 4.590 4.538 0.052 RESID 35 (S): CA 58.345 58.345 59.500 -1.155 RESID 35 (S): CB 60.619 60.619 63.385 -2.766 RESID 35 (S): H 8.271 8.271 8.533 -0.262 RESID 36 (G): N 113.970 113.970 112.563 1.407 RESID 36 (G): C 170.257 170.257 173.443 -3.186 RESID 36 (G): CA 40.698 40.698 43.325 -2.627 RESID 36 (G): H 9.267 9.267 7.977 1.290 RESID 37 (K): N 129.227 129.227 118.073 11.154 RESID 37 (K): HA 3.355 3.355 4.131 -0.776 RESID 37 (K): C 174.912 174.912 176.855 -1.943 RESID 37 (K): CA 55.555 55.555 58.360 -2.805 RESID 37 (K): CB 29.409 29.409 32.803 -3.394 RESID 37 (K): H 8.484 8.484 8.169 0.315 RESID 38 (T): N 109.924 109.924 111.228 -1.304 RESID 38 (T): HA 4.398 4.398 4.512 -0.114 RESID 38 (T): C 171.818 171.818 173.983 -2.165 RESID 38 (T): CA 57.223 57.223 61.484 -4.261 RESID 38 (T): CB 67.805 67.805 70.695 -2.890 RESID 38 (T): H 7.549 7.549 8.098 -0.549 RESID 40 (N): N 129.674 129.674 122.326 7.348 RESID 40 (N): HA 5.523 5.523 5.110 0.413 RESID 40 (N): C 173.717 173.717 174.743 -1.026 RESID 40 (N): CA 50.322 50.322 52.285 -1.963 RESID 40 (N): CB 38.188 38.188 41.364 -3.176 RESID 40 (N): H 10.958 10.958 8.776 2.182 RESID 41 (G): N 111.261 111.261 105.805 5.456 RESID 41 (G): C 166.652 166.652 172.121 -5.469 RESID 41 (G): CA 41.711 41.711 43.376 -1.665 RESID 41 (G): H 9.674 9.674 8.782 0.892 RESID 42 (M): N 119.165 119.165 119.673 -0.508 RESID 42 (M): HA 4.849 4.849 5.016 -0.167 RESID 42 (M): C 171.154 171.154 173.950 -2.796 RESID 42 (M): CA 51.503 51.503 54.173 -2.670 RESID 42 (M): CB 33.293 33.293 35.219 -1.926 RESID 42 (M): H 7.550 7.550 7.676 -0.126 RESID 43 (E): N 128.221 128.221 126.837 1.384 RESID 43 (E): HA 4.866 4.866 5.328 -0.462 RESID 43 (E): C 172.612 172.612 175.012 -2.400 RESID 43 (E): CA 51.679 51.679 54.068 -2.389 RESID 43 (E): CB 30.396 30.396 33.206 -2.810 RESID 43 (E): H 9.355 9.355 8.819 0.536 RESID 44 (V): N 131.011 131.011 122.587 8.424 RESID 44 (V): HA 4.362 4.362 4.890 -0.528 RESID 44 (V): C 171.752 171.752 174.325 -2.573 RESID 44 (V): CA 58.335 58.335 59.372 -1.037 RESID 44 (V): CB 28.950 28.950 35.242 -6.292 RESID 44 (V): H 9.002 9.002 8.916 0.086 RESID 45 (S): N 120.764 120.764 117.403 3.361 RESID 45 (S): HA 4.975 4.975 4.810 0.165 RESID 45 (S): C 170.500 170.500 173.483 -2.983 RESID 45 (S): CA 53.547 53.547 57.206 -3.659 RESID 45 (S): CB 61.650 61.650 64.136 -2.486 RESID 45 (S): H 8.511 8.511 8.079 0.432 RESID 46 (Y): N 123.478 123.478 127.600 -4.122 RESID 46 (Y): HA 5.275 5.275 4.528 0.747 RESID 46 (Y): C 171.644 171.644 175.440 -3.796 RESID 46 (Y): CA 52.235 52.235 54.358 -2.123 RESID 46 (Y): CB 37.465 37.465 38.240 -0.775 RESID 46 (Y): H 8.511 8.511 9.012 -0.501 RESID 47 (T): N 118.641 118.641 122.298 -3.657 RESID 47 (T): HA 4.793 4.793 4.631 0.162 RESID 47 (T): C 171.614 171.614 174.400 -2.786 RESID 47 (T): CA 58.267 58.267 61.995 -3.728 RESID 47 (T): CB 68.820 68.820 69.241 -0.421 RESID 47 (T): H 8.935 8.935 8.811 0.124 RESID 48 (G): N 112.467 112.467 114.465 -1.998 RESID 48 (G): C 170.521 170.521 173.429 -2.908 RESID 48 (G): CA 42.076 42.076 44.344 -2.268 RESID 48 (G): H 7.723 7.723 8.624 -0.901 RESID 49 (T): N 106.823 106.823 112.941 -6.118 RESID 49 (T): HA 4.913 4.913 4.958 -0.045 RESID 49 (T): C 172.529 172.529 176.326 -3.797 RESID 49 (T): CA 57.385 57.385 60.613 -3.228 RESID 49 (T): CB 69.609 69.609 70.649 -1.040 RESID 49 (T): H 8.019 8.019 8.281 -0.262 RESID 51 (D): N 118.095 118.095 119.810 -1.715 RESID 51 (D): HA 5.004 5.004 4.857 0.147 RESID 51 (D): C 172.913 172.913 175.693 -2.780 RESID 51 (D): CA 52.245 52.245 53.771 -1.526 RESID 51 (D): CB 38.770 38.770 41.594 -2.824 RESID 51 (D): H 8.613 8.613 8.461 0.152 RESID 52 (G): N 107.075 107.075 108.728 -1.653 RESID 52 (G): C 169.748 169.748 172.318 -2.570 RESID 52 (G): CA 42.906 42.906 44.764 -1.858 RESID 52 (G): H 7.651 7.651 7.530 0.121 RESID 53 (Y): N 112.556 112.556 118.738 -6.182 RESID 53 (Y): HA 3.621 3.621 3.517 0.104 RESID 53 (Y): C 169.219 169.219 173.196 -3.977 RESID 53 (Y): CA 52.106 52.106 57.114 -5.008 RESID 53 (Y): CB 39.030 39.030 41.543 -2.513 RESID 53 (Y): H 6.918 6.918 8.024 -1.106 RESID 54 (W): N 112.748 112.748 121.903 -9.155 RESID 54 (W): HA 5.379 5.379 5.541 -0.162 RESID 54 (W): C 171.085 171.085 173.747 -2.662 RESID 54 (W): CA 52.260 52.260 55.181 -2.921 RESID 54 (W): CB 29.975 29.975 33.398 -3.422 RESID 54 (W): H 6.406 6.406 7.540 -1.133 RESID 55 (G): N 108.552 108.552 106.640 1.912 RESID 55 (G): C 168.023 168.023 171.025 -3.002 RESID 55 (G): CA 43.448 43.448 45.585 -2.137 RESID 55 (G): H 8.689 8.689 8.525 0.164 RESID 56 (T): N 113.376 113.376 114.914 -1.538 RESID 56 (T): HA 5.868 5.868 4.846 1.022 RESID 56 (T): C 170.376 170.376 173.631 -3.255 RESID 56 (T): CA 57.238 57.238 61.087 -3.849 RESID 56 (T): CB 69.053 69.053 72.377 -3.324 RESID 56 (T): H 9.518 9.518 8.424 1.094 RESID 57 (V): N 123.361 123.361 123.603 -0.242 RESID 57 (V): HA 5.453 5.453 3.912 1.541 RESID 57 (V): C 169.082 169.082 173.773 -4.691 RESID 57 (V): CA 56.049 56.049 61.272 -5.223 RESID 57 (V): CB 33.347 33.347 34.815 -1.468 RESID 57 (V): H 8.956 8.956 8.554 0.402 RESID 58 (Y): N 131.224 131.224 125.408 5.816 RESID 58 (Y): HA 4.576 4.576 5.181 -0.605 RESID 58 (Y): C 172.050 172.050 173.341 -1.291 RESID 58 (Y): CA 51.582 51.582 56.726 -5.144 RESID 58 (Y): CB 34.961 34.961 41.603 -6.643 RESID 58 (Y): H 8.641 8.641 8.454 0.187 RESID 59 (S): N 123.126 123.126 123.452 -0.326 RESID 59 (S): HA 4.304 4.304 4.830 -0.526 RESID 59 (S): C 170.891 170.891 173.720 -2.829 RESID 59 (S): CA 55.452 55.452 57.176 -1.724 RESID 59 (S): CB 60.048 60.048 64.023 -3.975 RESID 59 (S): H 8.217 8.217 8.799 -0.582 RESID 60 (L): N 126.809 126.809 128.882 -2.073 RESID 60 (L): HA 4.253 4.253 4.683 -0.430 RESID 60 (L): C 173.994 173.994 176.093 -2.099 RESID 60 (L): CA 50.050 50.050 53.835 -3.785 RESID 60 (L): CB 39.357 39.357 42.257 -2.900 RESID 60 (L): H 7.838 7.838 8.821 -0.983 RESID 61 (P): HA 4.573 4.573 4.330 0.243 RESID 61 (P): C 173.514 173.514 175.957 -2.443 RESID 61 (P): CA 61.252 61.252 64.198 -2.946 RESID 61 (P): CB 29.315 29.315 32.184 -2.869 RESID 62 (D): N 115.943 115.943 116.762 -0.819 RESID 62 (D): HA 4.839 4.839 4.785 0.054 RESID 62 (D): C 172.949 172.949 175.979 -3.030 RESID 62 (D): CA 50.706 50.706 53.784 -3.078 RESID 62 (D): CB 40.031 40.031 42.276 -2.245 RESID 62 (D): H 7.018 7.018 8.051 -1.033 RESID 63 (G): N 112.680 112.680 110.649 2.031 RESID 63 (G): C 170.273 170.273 172.593 -2.320 RESID 63 (G): CA 43.001 43.001 44.429 -1.428 RESID 63 (G): H 8.417 8.417 8.654 -0.237 RESID 64 (D): N 115.221 115.221 118.136 -2.915 RESID 64 (D): HA 5.293 5.293 5.203 0.090 RESID 64 (D): C 174.354 174.354 175.383 -1.029 RESID 64 (D): CA 50.267 50.267 51.614 -1.347 RESID 64 (D): CB 37.340 37.340 42.185 -4.845 RESID 64 (D): H 7.766 7.766 8.291 -0.525 RESID 65 (W): N 130.747 130.747 123.453 7.294 RESID 65 (W): HA 5.431 5.431 5.141 0.290 RESID 65 (W): C 173.930 173.930 176.469 -2.539 RESID 65 (W): CA 52.044 52.044 56.241 -4.197 RESID 65 (W): CB 26.607 26.607 29.018 -2.411 RESID 65 (W): H 9.687 9.687 8.280 1.407 RESID 66 (S): N 114.151 114.151 117.792 -3.641 RESID 66 (S): HA 4.041 4.041 4.162 -0.121 RESID 66 (S): CA 59.812 59.812 60.571 -0.759 RESID 66 (S): CB 60.892 60.892 62.682 -1.790 RESID 66 (S): H 8.568 8.568 8.485 0.083 RESID 70 (K): N 117.090 117.090 116.043 1.047 RESID 70 (K): HA 4.398 4.398 4.200 0.198 RESID 70 (K): C 170.030 170.030 174.290 -4.260 RESID 70 (K): CA 50.859 50.859 54.353 -3.494 RESID 70 (K): CB 34.956 34.956 36.736 -1.780 RESID 70 (K): H 8.308 8.308 7.910 0.398 RESID 71 (I): N 118.764 118.764 120.655 -1.891 RESID 71 (I): HA 5.214 5.214 4.682 0.532 RESID 71 (I): C 169.396 169.396 174.276 -4.880 RESID 71 (I): CA 55.333 55.333 59.334 -4.001 RESID 71 (I): CB 39.646 39.646 41.207 -1.561 RESID 71 (I): H 7.816 7.816 8.314 -0.498 RESID 72 (S): N 120.952 120.952 117.950 3.002 RESID 72 (S): HA 5.852 5.852 5.248 0.604 RESID 72 (S): C 170.208 170.208 173.182 -2.974 RESID 72 (S): CA 52.457 52.457 55.860 -3.403 RESID 72 (S): CB 64.125 64.125 64.920 -0.795 RESID 72 (S): H 9.237 9.237 8.676 0.561 RESID 73 (F): N 117.161 117.161 120.401 -3.240 RESID 73 (F): HA 5.371 5.371 5.814 -0.443 RESID 73 (F): C 170.381 170.381 173.106 -2.725 RESID 73 (F): CA 53.797 53.797 55.402 -1.605 RESID 73 (F): CB 38.572 38.572 41.755 -3.183 RESID 73 (F): H 8.093 8.093 7.843 0.250 RESID 74 (D): N 120.210 120.210 120.915 -0.705 RESID 74 (D): HA 6.154 6.154 5.451 0.703 RESID 74 (D): C 173.653 173.653 174.483 -0.830 RESID 74 (D): CA 50.896 50.896 53.254 -2.358 RESID 74 (D): CB 41.487 41.487 44.289 -2.802 RESID 74 (D): H 8.993 8.993 8.979 0.014 RESID 75 (I): N 121.051 121.051 125.466 -4.415 RESID 75 (I): HA 6.253 6.253 4.873 1.380 RESID 75 (I): C 171.229 171.229 173.458 -2.229 RESID 75 (I): CA 57.521 57.521 59.453 -1.932 RESID 75 (I): CB 41.521 41.521 41.565 -0.044 RESID 75 (I): H 9.681 9.681 9.041 0.640 RESID 76 (K): N 124.693 124.693 125.475 -0.782 RESID 76 (K): HA 4.831 4.831 5.480 -0.649 RESID 76 (K): C 172.283 172.283 175.278 -2.995 RESID 76 (K): CA 53.402 53.402 54.597 -1.195 RESID 76 (K): CB 32.722 32.722 37.094 -4.372 RESID 76 (K): H 8.454 8.454 8.702 -0.248 RESID 77 (S): N 118.916 118.916 114.871 4.045 RESID 77 (S): HA 4.816 4.816 5.048 -0.232 RESID 77 (S): C 172.741 172.741 173.807 -1.066 RESID 77 (S): CA 55.341 55.341 56.540 -1.199 RESID 77 (S): CB 61.792 61.792 65.695 -3.903 RESID 77 (S): H 9.236 9.236 9.055 0.181 RESID 78 (V): N 120.723 120.723 122.388 -1.665 RESID 78 (V): HA 4.334 4.334 4.297 0.037 RESID 78 (V): C 172.941 172.941 174.240 -1.299 RESID 78 (V): CA 59.795 59.795 60.478 -0.683 RESID 78 (V): CB 30.268 30.268 32.688 -2.420 RESID 78 (V): H 8.132 8.132 8.361 -0.229 RESID 79 (D): N 119.240 119.240 119.961 -0.721 RESID 79 (D): HA 4.741 4.741 4.849 -0.108 RESID 79 (D): C 174.199 174.199 177.579 -3.380 RESID 79 (D): CA 51.112 51.112 52.874 -1.762 RESID 79 (D): CB 39.073 39.073 44.209 -5.136 RESID 79 (D): H 8.190 8.190 7.618 0.572 RESID 80 (G): N 108.323 108.323 109.090 -0.767 RESID 80 (G): C 171.858 171.858 175.249 -3.391 RESID 80 (G): CA 43.103 43.103 45.718 -2.615 RESID 80 (G): H 8.275 8.275 8.504 -0.229 RESID 81 (S): N 116.291 116.291 117.633 -1.342 RESID 81 (S): HA 4.588 4.588 4.423 0.165 RESID 81 (S): C 171.588 171.588 173.444 -1.856 RESID 81 (S): CA 55.552 55.552 59.206 -3.654 RESID 81 (S): CB 61.910 61.910 64.158 -2.248 RESID 81 (S): H 8.201 8.201 7.922 0.279 RESID 82 (A): N 128.019 128.019 124.775 3.244 RESID 82 (A): HA 4.962 4.962 4.607 0.355 RESID 82 (A): C 173.332 173.332 176.487 -3.155 RESID 82 (A): CA 49.079 49.079 51.822 -2.743 RESID 82 (A): CB 16.570 16.570 19.345 -2.775 RESID 82 (A): H 8.613 8.613 8.238 0.375 RESID 83 (N): N 119.651 119.651 117.033 2.618 RESID 83 (N): HA 5.062 5.062 4.577 0.485 RESID 83 (N): C 170.848 170.848 175.422 -4.574 RESID 83 (N): CA 50.760 50.760 52.693 -1.933 RESID 83 (N): CB 38.789 38.789 38.859 -0.070 RESID 83 (N): H 8.153 8.153 8.013 0.140 RESID 84 (E): N 127.150 127.150 120.112 7.038 RESID 84 (E): HA 4.712 4.712 4.703 0.009 RESID 84 (E): C 171.647 171.647 175.466 -3.819 RESID 84 (E): CA 54.772 54.772 55.729 -0.957 RESID 84 (E): CB 28.701 28.701 31.012 -2.311 RESID 84 (E): H 8.122 8.122 8.245 -0.123 RESID 85 (I): N 117.590 117.590 115.305 2.285 RESID 85 (I): HA 4.633 4.633 4.863 -0.230 RESID 85 (I): C 171.902 171.902 174.180 -2.278 RESID 85 (I): CA 58.031 58.031 58.864 -0.833 RESID 85 (I): CB 40.252 40.252 41.686 -1.434 RESID 85 (I): H 8.910 8.910 8.684 0.226 RESID 86 (R): N 116.697 116.697 117.883 -1.186 RESID 86 (R): HA 5.396 5.396 5.444 -0.048 RESID 86 (R): C 171.787 171.787 175.253 -3.466 RESID 86 (R): CA 53.115 53.115 54.479 -1.364 RESID 86 (R): CB 32.062 32.062 34.661 -2.599 RESID 86 (R): H 9.149 9.149 8.598 0.551 RESID 87 (F): N 123.607 123.607 119.379 4.228 RESID 87 (F): HA 5.488 5.488 5.602 -0.114 RESID 87 (F): CA 53.817 53.817 56.790 -2.973 RESID 87 (F): CB 40.112 40.112 44.548 -4.436 RESID 87 (F): H 9.235 9.235 9.301 -0.066 RESID 88 (M): N 129.893 129.893 121.372 8.521 RESID 88 (M): HA 5.836 5.836 5.645 0.191 RESID 88 (M): C 170.768 170.768 174.064 -3.296 RESID 88 (M): CA 51.118 51.118 55.162 -4.044 RESID 88 (M): CB 37.224 37.224 37.400 -0.176 RESID 88 (M): H 8.868 8.868 9.153 -0.285 RESID 89 (I): N 124.630 124.630 124.484 0.146 RESID 89 (I): HA 4.538 4.538 4.939 -0.401 RESID 89 (I): C 171.047 171.047 173.839 -2.792 RESID 89 (I): CA 57.971 57.971 59.689 -1.718 RESID 89 (I): CB 38.920 38.920 41.956 -3.036 RESID 89 (I): H 9.258 9.258 9.321 -0.063 RESID 90 (A): N 128.743 128.743 127.714 1.029 RESID 90 (A): HA 5.666 5.666 5.597 0.069 RESID 90 (A): C 176.041 176.041 175.916 0.125 RESID 90 (A): CA 46.821 46.821 50.120 -3.299 RESID 90 (A): CB 18.331 18.331 22.615 -4.284 RESID 90 (A): H 8.749 8.749 9.028 -0.279 RESID 91 (E): N 121.616 121.616 124.002 -2.386 RESID 91 (E): HA 4.718 4.718 4.891 -0.173 RESID 91 (E): C 174.217 174.217 176.143 -1.926 RESID 91 (E): CA 53.143 53.143 54.351 -1.208 RESID 91 (E): CB 29.847 29.847 31.804 -1.957 RESID 91 (E): H 8.749 8.749 8.612 0.137 RESID 92 (K): N 117.975 117.975 118.298 -0.323 RESID 92 (K): HA 4.369 4.369 4.489 -0.120 RESID 92 (K): C 174.743 174.743 176.551 -1.808 RESID 92 (K): CA 54.360 54.360 55.583 -1.222 RESID 92 (K): CB 30.656 30.656 33.975 -3.319 RESID 92 (K): H 8.014 8.014 7.894 0.120 RESID 93 (S): N 115.092 115.092 114.760 0.332 RESID 93 (S): HA 4.215 4.215 4.534 -0.319 RESID 93 (S): C 174.964 174.964 177.600 -2.636 RESID 93 (S): CA 53.874 53.874 57.895 -4.021 RESID 93 (S): CB 61.736 61.736 64.040 -2.304 RESID 93 (S): H 8.083 8.083 8.312 -0.229 RESID 94 (I): N 121.880 121.880 121.210 0.670 RESID 94 (I): HA 4.386 4.386 4.016 0.370 RESID 94 (I): C 174.020 174.020 176.248 -2.228 RESID 94 (I): CA 60.345 60.345 63.228 -2.883 RESID 94 (I): CB 36.001 36.001 37.458 -1.457 RESID 94 (I): H 9.150 9.150 8.713 0.437 RESID 95 (N): N 117.349 117.349 118.254 -0.905 RESID 95 (N): HA 5.055 5.055 4.769 0.286 RESID 95 (N): C 173.659 173.659 175.821 -2.162 RESID 95 (N): CA 49.387 49.387 53.279 -3.892 RESID 95 (N): CB 36.666 36.666 39.601 -2.935 RESID 95 (N): H 8.163 8.163 8.267 -0.104 RESID 96 (G): N 106.957 106.957 108.861 -1.904 RESID 96 (G): C 170.704 170.704 173.895 -3.191 RESID 96 (G): CA 43.319 43.319 45.307 -1.988 RESID 96 (G): H 7.530 7.530 8.003 -0.473 RESID 97 (V): N 119.393 119.393 120.240 -0.847 RESID 97 (V): HA 4.354 4.354 3.895 0.459 RESID 97 (V): C 173.622 173.622 176.951 -3.329 RESID 97 (V): CA 59.142 59.142 61.944 -2.802 RESID 97 (V): CB 30.771 30.771 32.789 -2.018 RESID 97 (V): H 7.650 7.650 7.339 0.311 RESID 98 (G): N 115.075 115.075 109.708 5.367 RESID 98 (G): C 170.065 170.065 173.811 -3.746 RESID 98 (G): CA 42.739 42.739 46.035 -3.296 RESID 98 (G): H 8.712 8.712 8.761 -0.049 RESID 99 (D): N 119.064 119.064 120.201 -1.137 RESID 99 (D): HA 4.675 4.675 4.618 0.057 RESID 99 (D): C 172.502 172.502 174.812 -2.310 RESID 99 (D): CA 50.581 50.581 53.033 -2.452 RESID 99 (D): CB 39.195 39.195 40.420 -1.225 RESID 99 (D): H 8.746 8.746 7.853 0.893 RESID 100 (G): N 109.333 109.333 108.885 0.448 RESID 100 (G): C 167.638 167.638 173.085 -5.447 RESID 100 (G): CA 40.109 40.109 44.523 -4.414 RESID 100 (G): H 8.285 8.285 7.575 0.710 RESID 101 (E): N 120.835 120.835 120.101 0.734 RESID 101 (E): HA 4.727 4.727 4.235 0.492 RESID 101 (E): C 173.652 173.652 175.806 -2.154 RESID 101 (E): CA 55.449 55.449 57.776 -2.327 RESID 101 (E): CB 31.014 31.014 30.072 0.942 RESID 101 (E): H 8.339 8.339 8.610 -0.271 RESID 102 (H): N 126.597 126.597 123.127 3.470 RESID 102 (H): HA 5.406 5.406 5.427 -0.021 RESID 102 (H): C 174.479 174.479 174.572 -0.093 RESID 102 (H): CA 52.912 52.912 55.162 -2.250 RESID 102 (H): CB 33.756 33.756 31.851 1.905 RESID 102 (H): H 10.029 10.029 9.384 0.645 RESID 103 (W): N 125.616 125.616 122.691 2.925 RESID 103 (W): HA 5.031 5.031 5.532 -0.501 RESID 103 (W): C 173.236 173.236 175.213 -1.977 RESID 103 (W): CA 54.833 54.833 56.435 -1.602 RESID 103 (W): CB 29.190 29.190 31.995 -2.805 RESID 103 (W): H 9.242 9.242 9.512 -0.270 RESID 104 (V): N 114.086 114.086 116.112 -2.026 RESID 104 (V): HA 6.133 6.133 5.708 0.425 RESID 104 (V): C 173.194 173.194 173.789 -0.595 RESID 104 (V): CA 57.329 57.329 59.285 -1.956 RESID 104 (V): CB 35.443 35.443 35.831 -0.388 RESID 104 (V): H 10.273 10.273 9.420 0.853 RESID 105 (Y): N 123.278 123.278 123.226 0.052 RESID 105 (Y): HA 4.660 4.660 4.913 -0.253 RESID 105 (Y): C 172.030 172.030 173.387 -1.357 RESID 105 (Y): CA 56.722 56.722 57.733 -1.011 RESID 105 (Y): CB 40.973 40.973 42.274 -1.301 RESID 105 (Y): H 9.219 9.219 8.689 0.530 RESID 106 (S): N 123.619 123.619 117.819 5.800 RESID 106 (S): HA 5.226 5.226 5.478 -0.252 RESID 106 (S): C 170.291 170.291 172.651 -2.360 RESID 106 (S): CA 56.800 56.800 56.656 0.144 RESID 106 (S): CB 61.265 61.265 65.763 -4.498 RESID 106 (S): H 7.768 7.768 7.394 0.374 RESID 107 (I): N 120.192 120.192 119.062 1.130 RESID 107 (I): HA 4.759 4.759 4.501 0.258 RESID 107 (I): C 171.471 171.471 173.710 -2.239 RESID 107 (I): CA 57.011 57.011 59.461 -2.450 RESID 107 (I): CB 39.759 39.759 41.458 -1.699 RESID 107 (I): H 8.942 8.942 9.024 -0.082 RESID 108 (T): N 118.723 118.723 114.396 4.327 RESID 108 (T): HA 5.017 5.017 4.888 0.129 RESID 108 (T): C 170.359 170.359 173.222 -2.863 RESID 108 (T): CA 56.686 56.686 58.244 -1.558 RESID 108 (T): CB 67.488 67.488 70.016 -2.528 RESID 108 (T): H 8.718 8.718 8.236 0.482 RESID 109 (P): HA 4.410 4.410 4.685 -0.275 RESID 109 (P): C 171.443 171.443 175.220 -3.777 RESID 109 (P): CA 59.824 59.824 62.383 -2.559 RESID 109 (P): CB 29.978 29.978 33.033 -3.055 RESID 110 (D): N 122.785 122.785 117.026 5.759 RESID 110 (D): HA 5.148 5.148 4.942 0.206 RESID 110 (D): C 174.113 174.113 176.808 -2.695 RESID 110 (D): CA 50.056 50.056 52.693 -2.637 RESID 110 (D): CB 40.689 40.689 43.568 -2.879 RESID 110 (D): H 9.061 9.061 8.212 0.849 RESID 111 (S): N 112.595 112.595 116.058 -3.463 RESID 111 (S): HA 4.432 4.432 4.615 -0.183 RESID 111 (S): CA 58.333 58.333 60.670 -2.337 RESID 111 (S): CB 61.046 61.046 63.578 -2.532 RESID 111 (S): H 8.435 8.435 8.545 -0.110 RESID 112 (S): N 116.615 116.615 118.484 -1.869 RESID 112 (S): HA 4.862 4.862 4.444 0.418 RESID 112 (S): C 170.519 170.519 174.605 -4.086 RESID 112 (S): CA 54.017 54.017 57.212 -3.195 RESID 112 (S): CB 62.948 62.948 63.262 -0.314 RESID 112 (S): H 8.035 8.035 8.052 -0.017 RESID 113 (W): N 120.576 120.576 125.538 -4.962 RESID 113 (W): HA 4.554 4.554 4.284 0.270 RESID 113 (W): C 174.599 174.599 176.253 -1.654 RESID 113 (W): CA 56.882 56.882 57.206 -0.324 RESID 113 (W): CB 27.360 27.360 28.986 -1.626 RESID 113 (W): H 8.318 8.318 8.650 -0.332 RESID 114 (K): N 123.372 123.372 126.256 -2.884 RESID 114 (K): HA 4.894 4.894 4.710 0.184 RESID 114 (K): C 172.772 172.772 175.582 -2.810 RESID 114 (K): CA 52.948 52.948 54.449 -1.501 RESID 114 (K): CB 34.250 34.250 35.466 -1.216 RESID 114 (K): H 8.782 8.782 8.024 0.758 RESID 115 (T): N 120.929 120.929 122.203 -1.274 RESID 115 (T): HA 5.226 5.226 4.687 0.539 RESID 115 (T): C 171.778 171.778 174.373 -2.595 RESID 115 (T): CA 59.671 59.671 62.354 -2.683 RESID 115 (T): CB 66.938 66.938 69.082 -2.144 RESID 115 (T): H 8.689 8.689 8.671 0.018 RESID 116 (I): N 131.929 131.929 126.680 5.249 RESID 116 (I): HA 4.184 4.184 4.174 0.010 RESID 116 (I): C 171.012 171.012 174.384 -3.372 RESID 116 (I): CA 56.357 56.357 59.827 -3.470 RESID 116 (I): CB 34.331 34.331 37.418 -3.087 RESID 116 (I): H 9.470 9.470 8.963 0.507 RESID 117 (E): N 124.514 124.514 127.797 -3.283 RESID 117 (E): HA 4.870 4.870 4.389 0.481 RESID 117 (E): C 173.332 173.332 175.825 -2.493 RESID 117 (E): CA 51.798 51.798 56.493 -4.695 RESID 117 (E): CB 29.693 29.693 29.315 0.378 RESID 117 (E): H 8.089 8.089 8.590 -0.501 RESID 118 (I): N 125.005 125.005 126.177 -1.172 RESID 118 (I): HA 4.423 4.423 4.237 0.186 RESID 118 (I): C 171.765 171.765 173.502 -1.737 RESID 118 (I): CA 55.640 55.640 58.030 -2.390 RESID 118 (I): CB 37.429 37.429 38.597 -1.168 RESID 118 (I): H 9.322 9.322 8.386 0.936 RESID 119 (P): HA 4.837 4.837 4.541 0.296 RESID 119 (P): C 176.780 176.780 177.960 -1.180 RESID 119 (P): CA 59.404 59.404 61.909 -2.505 RESID 119 (P): CB 29.065 29.065 32.427 -3.362 RESID 120 (F): N 124.627 124.627 119.604 5.023 RESID 120 (F): HA 4.994 4.994 4.469 0.525 RESID 120 (F): C 175.402 175.402 176.592 -1.190 RESID 120 (F): CA 59.272 59.272 59.499 -0.227 RESID 120 (F): CB 35.245 35.245 37.924 -2.679 RESID 120 (F): H 8.160 8.160 8.353 -0.193 RESID 121 (S): N 110.551 110.551 112.150 -1.599 RESID 121 (S): HA 4.647 4.647 4.398 0.249 RESID 121 (S): C 173.187 173.187 175.261 -2.074 RESID 121 (S): CA 57.359 57.359 59.296 -1.937 RESID 121 (S): CB 60.639 60.639 63.848 -3.209 RESID 121 (S): H 8.367 8.367 8.380 -0.013 RESID 122 (S): N 117.166 117.166 116.926 0.240 RESID 122 (S): HA 4.946 4.946 4.472 0.474 RESID 122 (S): C 172.296 172.296 174.329 -2.033 RESID 122 (S): CA 57.525 57.525 59.561 -2.036 RESID 122 (S): CB 61.716 61.716 63.717 -2.001 RESID 122 (S): H 8.537 8.537 7.527 1.010 RESID 123 (F): N 119.840 119.840 119.700 0.140 RESID 123 (F): HA 4.647 4.647 4.838 -0.191 RESID 123 (F): C 173.527 173.527 176.392 -2.865 RESID 123 (F): CA 58.778 58.778 59.508 -0.730 RESID 123 (F): CB 38.547 38.547 39.890 -1.343 RESID 123 (F): H 7.807 7.807 7.609 0.198 RESID 124 (R): N 120.098 120.098 122.883 -2.785 RESID 124 (R): HA 5.341 5.341 5.018 0.323 RESID 124 (R): C 172.631 172.631 175.260 -2.629 RESID 124 (R): CA 51.325 51.325 53.917 -2.592 RESID 124 (R): CB 30.721 30.721 33.173 -2.452 RESID 124 (R): H 9.297 9.297 9.371 -0.074 RESID 125 (R): N 126.739 126.739 122.061 4.678 RESID 125 (R): HA 2.962 2.962 4.268 -1.306 RESID 125 (R): C 174.319 174.319 176.433 -2.114 RESID 125 (R): CA 55.036 55.036 55.308 -0.272 RESID 125 (R): CB 27.348 27.348 30.003 -2.655 RESID 125 (R): H 8.611 8.611 8.558 0.053 RESID 126 (R): N 126.556 126.556 125.936 0.620 RESID 126 (R): HA 3.964 3.964 4.191 -0.227 RESID 126 (R): C 174.021 174.021 176.614 -2.593 RESID 126 (R): CA 55.538 55.538 55.046 0.492 RESID 126 (R): CB 29.739 29.739 28.280 1.459 RESID 126 (R): H 7.917 7.917 8.566 -0.649 RESID 127 (L): N 124.550 124.550 120.545 4.005 RESID 127 (L): HA 4.654 4.654 4.159 0.495 RESID 127 (L): C 175.775 175.775 177.335 -1.560 RESID 127 (L): CA 53.208 53.208 57.678 -4.470 RESID 127 (L): CB 41.378 41.378 41.434 -0.056 RESID 127 (L): H 8.817 8.817 7.776 1.041 RESID 128 (D): N 116.209 116.209 117.349 -1.140 RESID 128 (D): HA 4.549 4.549 4.507 0.042 RESID 128 (D): C 172.491 172.491 175.898 -3.407 RESID 128 (D): CA 52.492 52.492 54.872 -2.380 RESID 128 (D): CB 36.582 36.582 40.053 -3.471 RESID 128 (D): H 9.072 9.072 8.522 0.550 RESID 129 (Y): N 119.329 119.329 120.291 -0.962 RESID 129 (Y): HA 4.353 4.353 4.622 -0.269 RESID 129 (Y): C 169.992 169.992 174.823 -4.831 RESID 129 (Y): CA 56.345 56.345 57.808 -1.463 RESID 129 (Y): CB 38.447 38.447 39.801 -1.354 RESID 129 (Y): H 7.002 7.002 7.623 -0.621 RESID 130 (Q): N 121.469 121.469 121.943 -0.474 RESID 130 (Q): HA 3.909 3.909 4.674 -0.765 RESID 130 (Q): C 170.223 170.223 174.738 -4.515 RESID 130 (Q): CA 49.789 49.789 54.920 -5.131 RESID 130 (Q): CB 29.625 29.625 28.984 0.641 RESID 130 (Q): H 6.288 6.288 7.776 -1.488 RESID 132 (P): HA 4.410 4.410 4.437 -0.027 RESID 132 (P): C 175.720 175.720 177.493 -1.773 RESID 132 (P): CA 62.073 62.073 63.852 -1.779 RESID 132 (P): CB 29.115 29.115 32.518 -3.403 RESID 133 (G): N 104.558 104.558 109.980 -5.422 RESID 133 (G): C 171.229 171.229 172.640 -1.411 RESID 133 (G): CA 42.515 42.515 44.571 -2.056 RESID 133 (G): H 8.298 8.298 8.708 -0.410 RESID 134 (Q): N 116.684 116.684 121.207 -4.523 RESID 134 (Q): HA 4.367 4.367 4.601 -0.234 RESID 134 (Q): C 172.815 172.815 174.994 -2.179 RESID 134 (Q): CA 53.804 53.804 55.056 -1.252 RESID 134 (Q): CB 24.866 24.866 31.862 -6.996 RESID 134 (Q): H 7.273 7.273 7.712 -0.439 RESID 135 (D): N 118.688 118.688 124.189 -5.501 RESID 135 (D): HA 4.362 4.362 4.559 -0.197 RESID 135 (D): C 174.301 174.301 176.218 -1.917 RESID 135 (D): CA 51.810 51.810 53.922 -2.112 RESID 135 (D): CB 36.904 36.904 40.597 -3.693 RESID 135 (D): H 8.844 8.844 8.985 -0.141 RESID 136 (M): N 114.721 114.721 115.836 -1.115 RESID 136 (M): HA 4.035 4.035 4.136 -0.101 RESID 136 (M): C 174.252 174.252 176.007 -1.755 RESID 136 (M): CA 54.461 54.461 56.178 -1.717 RESID 136 (M): CB 29.439 29.439 31.800 -2.361 RESID 136 (M): H 7.585 7.585 7.842 -0.257 RESID 137 (S): N 118.130 118.130 114.472 3.658 RESID 137 (S): HA 4.392 4.392 4.468 -0.076 RESID 137 (S): C 174.811 174.811 176.228 -1.417 RESID 137 (S): CA 57.841 57.841 59.986 -2.145 RESID 137 (S): CB 62.369 62.369 64.031 -1.662 RESID 137 (S): H 9.140 9.140 8.013 1.127 RESID 138 (G): N 114.534 114.534 112.458 2.076 RESID 138 (G): C 170.903 170.903 174.010 -3.107 RESID 138 (G): CA 44.197 44.197 46.130 -1.933 RESID 138 (G): H 10.549 10.549 8.834 1.715 RESID 139 (T): N 112.564 112.564 115.196 -2.632 RESID 139 (T): HA 4.538 4.538 4.547 -0.009 RESID 139 (T): C 168.086 168.086 173.156 -5.070 RESID 139 (T): CA 57.132 57.132 60.538 -3.406 RESID 139 (T): CB 68.854 68.854 71.877 -3.023 RESID 139 (T): H 8.504 8.504 7.724 0.780 RESID 140 (L): N 129.971 129.971 122.332 7.639 RESID 140 (L): HA 3.771 3.771 4.459 -0.688 RESID 140 (L): C 172.175 172.175 175.541 -3.366 RESID 140 (L): CA 51.335 51.335 53.830 -2.495 RESID 140 (L): CB 35.872 35.872 41.431 -5.559 RESID 140 (L): H 7.900 7.900 7.665 0.235 RESID 141 (D): N 132.200 132.200 126.091 6.109 RESID 141 (D): HA 4.704 4.704 4.693 0.011 RESID 141 (D): C 172.137 172.137 176.645 -4.508 RESID 141 (D): CA 51.692 51.692 54.329 -2.637 RESID 141 (D): CB 38.561 38.561 41.230 -2.670 RESID 141 (D): H 9.101 9.101 8.519 0.582 RESID 142 (L): N 122.667 122.667 123.559 -0.892 RESID 142 (L): HA 3.740 3.740 3.533 0.207 RESID 142 (L): CA 53.747 53.747 56.306 -2.559 RESID 142 (L): CB 39.898 39.898 40.914 -1.016 RESID 142 (L): H 7.799 7.799 8.337 -0.538 RESID 143 (D): N 112.789 112.789 114.373 -1.584 RESID 143 (D): HA 4.916 4.916 4.302 0.614 RESID 143 (D): C 173.547 173.547 175.946 -2.399 RESID 143 (D): CA 51.101 51.101 55.104 -4.003 RESID 143 (D): CB 37.298 37.298 40.230 -2.932 RESID 143 (D): H 8.473 8.473 8.308 0.165 RESID 144 (N): N 120.743 120.743 116.762 3.981 RESID 144 (N): HA 5.079 5.079 4.845 0.234 RESID 144 (N): C 171.278 171.278 173.511 -2.233 RESID 144 (N): CA 49.474 49.474 52.447 -2.973 RESID 144 (N): CB 38.179 38.179 40.192 -2.013 RESID 144 (N): H 7.867 7.867 7.525 0.342 RESID 145 (I): N 122.844 122.844 119.676 3.168 RESID 145 (I): HA 3.840 3.840 3.938 -0.098 RESID 145 (I): C 172.420 172.420 175.511 -3.091 RESID 145 (I): CA 57.861 57.861 60.578 -2.717 RESID 145 (I): CB 33.407 33.407 37.003 -3.596 RESID 145 (I): H 8.770 8.770 7.669 1.101 RESID 146 (D): N 125.428 125.428 127.721 -2.293 RESID 146 (D): HA 4.653 4.653 4.614 0.039 RESID 146 (D): C 172.931 172.931 175.906 -2.975 RESID 146 (D): CA 53.352 53.352 55.871 -2.519 RESID 146 (D): CB 43.912 43.912 43.409 0.503 RESID 146 (D): H 9.355 9.355 8.935 0.420 RESID 147 (S): N 108.442 108.442 110.863 -2.421 RESID 147 (S): HA 5.054 5.054 5.098 -0.044 RESID 147 (S): C 169.957 169.957 172.393 -2.436 RESID 147 (S): CA 54.584 54.584 57.556 -2.972 RESID 147 (S): CB 62.518 62.518 66.070 -3.552 RESID 147 (S): H 7.927 7.927 7.888 0.039 RESID 148 (I): N 110.150 110.150 114.370 -4.220 RESID 148 (I): HA 5.649 5.649 5.129 0.520 RESID 148 (I): C 171.932 171.932 173.510 -1.578 RESID 148 (I): CA 56.622 56.622 59.206 -2.584 RESID 148 (I): CB 38.713 38.713 41.607 -2.894 RESID 148 (I): H 8.043 8.043 8.486 -0.443 RESID 149 (H): N 118.612 118.612 120.341 -1.729 RESID 149 (H): HA 6.490 6.490 4.950 1.540 RESID 149 (H): C 174.287 174.287 173.761 0.526 RESID 149 (H): CA 51.902 51.902 54.142 -2.240 RESID 149 (H): CB 33.959 33.959 35.019 -1.060 RESID 149 (H): H 9.331 9.331 8.855 0.476 RESID 150 (F): N 117.037 117.037 118.808 -1.771 RESID 150 (F): HA 5.530 5.530 4.865 0.665 RESID 150 (F): C 172.808 172.808 174.557 -1.749 RESID 150 (F): CA 56.503 56.503 55.647 0.856 RESID 150 (F): CB 39.280 39.280 40.920 -1.640 RESID 150 (F): H 8.788 8.788 7.842 0.946 RESID 151 (M): N 119.781 119.781 117.919 1.862 RESID 151 (M): HA 4.664 4.664 4.850 -0.186 RESID 151 (M): C 170.282 170.282 174.104 -3.822 RESID 151 (M): CA 52.146 52.146 53.888 -1.742 RESID 151 (M): CB 34.947 34.947 38.246 -3.299 RESID 151 (M): H 9.761 9.761 9.023 0.738 RESID 152 (Y): N 117.149 117.149 118.939 -1.790 RESID 152 (Y): HA 4.076 4.076 3.109 0.967 RESID 152 (Y): C 171.554 171.554 173.641 -2.087 RESID 152 (Y): CA 55.345 55.345 56.765 -1.420 RESID 152 (Y): CB 36.904 36.904 37.840 -0.936 RESID 152 (Y): H 6.275 6.275 7.772 -1.497 RESID 153 (A): N 121.523 121.523 122.928 -1.405 RESID 153 (A): HA 4.163 4.163 3.778 0.385 RESID 153 (A): C 173.777 173.777 174.985 -1.208 RESID 153 (A): CA 49.185 49.185 51.555 -2.370 RESID 153 (A): CB 19.965 19.965 19.460 0.504 RESID 153 (A): H 10.019 10.019 8.147 1.872 RESID 154 (N): N 114.643 114.643 116.244 -1.601 RESID 154 (N): HA 5.184 5.184 4.814 0.370 RESID 154 (N): C 173.267 173.267 174.762 -1.495 RESID 154 (N): CA 49.915 49.915 52.544 -2.629 RESID 154 (N): CB 36.713 36.713 39.838 -3.125 RESID 154 (N): H 8.141 8.141 7.802 0.339 RESID 156 (K): N 119.099 119.099 120.476 -1.377 RESID 156 (K): HA 4.738 4.738 4.279 0.459 RESID 156 (K): C 173.965 173.965 175.880 -1.915 RESID 156 (K): CA 53.872 53.872 57.151 -3.279 RESID 156 (K): CB 30.426 30.426 33.344 -2.918 RESID 156 (K): H 8.298 8.298 8.075 0.223 RESID 157 (S): N 115.584 115.584 113.207 2.377 RESID 157 (S): HA 5.055 5.055 5.597 -0.542 RESID 157 (S): C 169.925 169.925 174.155 -4.230 RESID 157 (S): CA 55.617 55.617 57.025 -1.408 RESID 157 (S): CB 63.180 63.180 67.101 -3.921 RESID 157 (S): H 8.240 8.240 8.549 -0.309 RESID 158 (G): N 108.219 108.219 108.368 -0.149 RESID 158 (G): C 168.322 168.322 171.317 -2.995 RESID 158 (G): CA 43.565 43.565 45.335 -1.770 RESID 158 (G): H 6.942 6.942 8.466 -1.524 RESID 159 (K): N 116.608 116.608 119.809 -3.201 RESID 159 (K): HA 5.521 5.521 5.181 0.340 RESID 159 (K): C 172.966 172.966 174.713 -1.747 RESID 159 (K): CA 53.141 53.141 54.510 -1.369 RESID 159 (K): CB 34.705 34.705 35.405 -0.700 RESID 159 (K): H 7.925 7.925 7.917 0.008 RESID 160 (F): N 121.804 121.804 121.050 0.754 RESID 160 (F): HA 5.525 5.525 4.787 0.738 RESID 160 (F): C 168.125 168.125 173.516 -5.391 RESID 160 (F): CA 53.315 53.315 56.948 -3.633 RESID 160 (F): CB 39.051 39.051 43.261 -4.210 RESID 160 (F): H 8.834 8.834 9.065 -0.231 RESID 161 (V): N 119.787 119.787 119.124 0.663 RESID 161 (V): HA 5.378 5.378 5.110 0.268 RESID 161 (V): C 170.736 170.736 174.616 -3.880 RESID 161 (V): CA 56.656 56.656 60.298 -3.642 RESID 161 (V): CB 31.937 31.937 35.773 -3.836 RESID 161 (V): H 9.277 9.277 8.342 0.935 RESID 162 (V): N 121.357 121.357 115.169 6.188 RESID 162 (V): HA 5.967 5.967 5.213 0.754 RESID 162 (V): C 170.928 170.928 174.139 -3.211 RESID 162 (V): CA 55.686 55.686 58.689 -3.003 RESID 162 (V): CB 33.842 33.842 35.653 -1.811 RESID 162 (V): H 8.453 8.453 8.665 -0.212 RESID 163 (D): N 119.088 119.088 120.427 -1.339 RESID 163 (D): HA 5.579 5.579 5.340 0.239 RESID 163 (D): C 172.563 172.563 174.775 -2.212 RESID 163 (D): CA 49.482 49.482 53.138 -3.656 RESID 163 (D): CB 42.463 42.463 45.239 -2.776 RESID 163 (D): H 9.233 9.233 8.997 0.236 RESID 164 (N): N 117.316 117.316 117.215 0.101 RESID 164 (N): HA 4.649 4.649 4.452 0.198 RESID 164 (N): C 170.940 170.940 174.436 -3.496 RESID 164 (N): CA 52.672 52.672 54.742 -2.070 RESID 164 (N): CB 35.395 35.395 36.871 -1.476 RESID 164 (N): H 9.864 9.864 9.010 0.854 RESID 165 (I): N 118.660 118.660 120.128 -1.468 RESID 165 (I): HA 5.439 5.439 4.612 0.827 RESID 165 (I): C 173.336 173.336 175.682 -2.346 RESID 165 (I): CA 59.155 59.155 62.283 -3.128 RESID 165 (I): CB 35.187 35.187 37.737 -2.550 RESID 165 (I): H 8.716 8.716 8.389 0.327 RESID 166 (K): N 127.896 127.896 125.647 2.249 RESID 166 (K): HA 5.178 5.178 5.016 0.162 RESID 166 (K): C 170.453 170.453 174.876 -4.423 RESID 166 (K): CA 52.524 52.524 54.540 -2.016 RESID 166 (K): CB 35.246 35.246 37.506 -2.260 RESID 166 (K): H 9.921 9.921 9.005 0.916 RESID 167 (L): N 120.747 120.747 120.537 0.210 RESID 167 (L): HA 4.836 4.836 4.893 -0.057 RESID 167 (L): C 173.703 173.703 175.715 -2.012 RESID 167 (L): CA 50.579 50.579 53.774 -3.195 RESID 167 (L): CB 40.711 40.711 43.884 -3.173 RESID 167 (L): H 8.552 8.552 8.578 -0.026 RESID 168 (I): N 116.914 116.914 120.510 -3.596 RESID 168 (I): HA 4.989 4.989 5.077 -0.088 RESID 168 (I): C 173.923 173.923 176.793 -2.870 RESID 168 (I): CA 57.376 57.376 58.805 -1.429 RESID 168 (I): CB 38.938 38.938 39.835 -0.897 RESID 168 (I): H 8.523 8.523 9.094 -0.571 RESID 169 (G): N 114.527 114.527 113.348 1.179 RESID 169 (G): C 169.252 169.252 173.513 -4.261 RESID 169 (G): CA 42.925 42.925 44.574 -1.649 RESID 169 (G): H 8.942 8.942 9.136 -0.194 RESID 170 (A): N 123.678 123.678 122.994 0.684 RESID 170 (A): HA 4.424 4.424 4.527 -0.103 RESID 170 (A): C 174.985 174.985 176.909 -1.924 RESID 170 (A): CA 49.344 49.344 51.499 -2.155 RESID 170 (A): CB 17.087 17.087 20.516 -3.429 RESID 170 (A): H 8.321 8.321 7.451 0.870 RESID 171 (L): N 122.139 122.139 115.804 6.335 RESID 171 (L): HA 4.405 4.405 4.647 -0.242 RESID 171 (L): C 174.478 174.478 176.352 -1.874 RESID 171 (L): CA 52.634 52.634 54.524 -1.890 RESID 171 (L): CB 40.111 40.111 41.366 -1.255 RESID 171 (L): H 8.182 8.182 8.224 -0.042 N HA C CA CB H RESID 3 (S): -4.178 ----- -0.775 ----- ----- -0.438 RESID 6 (G): 3.685 ----- -1.981 -2.084 ----- 0.810 RESID 7 (E): -2.898 -0.305 -2.927 -2.775 -1.955 -0.073 RESID 8 (K): 2.296 -0.173 -2.796 -2.106 -1.458 -0.198 RESID 9 (M): 5.229 0.165 -2.167 -2.751 -4.413 0.309 RESID 10 (L): 4.229 -0.017 -1.910 -2.256 -3.281 1.010 RESID 11 (D): -1.402 -0.034 -3.285 -0.377 -3.607 0.269 RESID 12 (D): -0.699 0.182 -1.014 -1.942 -2.319 -0.575 RESID 13 (F): 4.072 -0.193 -3.594 -0.064 -4.235 1.887 RESID 14 (E): -4.356 0.512 -2.766 -5.396 -4.922 -0.251 RESID 15 (G): 0.714 ----- -2.948 -3.209 ----- 0.002 RESID 16 (V): 2.058 0.100 -2.011 -2.258 -3.218 0.282 RESID 17 (L): -1.304 0.423 -1.829 -2.757 -3.961 0.024 RESID 18 (N): 7.237 0.684 -1.816 -1.306 -1.184 1.478 RESID 19 (W): 0.915 -0.064 -1.312 -0.443 -4.496 -0.227 RESID 20 (G): 3.076 ----- -1.707 -4.163 ----- 0.712 RESID 21 (S): -0.609 0.275 -3.066 -1.635 -2.773 0.343 RESID 22 (Y): -2.274 0.251 -2.163 -3.683 -2.900 0.160 RESID 23 (S): -6.793 -0.557 -3.255 -1.536 -4.450 -0.275 RESID 24 (G): -3.607 ----- -2.587 -2.681 ----- -1.245 RESID 25 (E): -3.251 0.141 -3.121 -3.700 -2.977 0.123 RESID 26 (G): 4.003 ----- -2.853 -1.746 ----- 0.164 RESID 27 (A): -0.376 0.152 -1.769 -2.522 -3.034 -0.361 RESID 28 (K): -2.486 0.147 -3.352 -3.143 -1.990 0.185 RESID 29 (V): -5.307 0.017 -5.126 -2.922 -2.920 -0.229 RESID 30 (S): -0.125 0.186 -2.670 -4.015 -1.728 0.264 RESID 31 (T): -3.883 0.501 -2.862 -4.538 0.105 -0.033 RESID 32 (K): -5.697 0.130 -3.063 -1.350 -2.708 -0.315 RESID 33 (I): 2.758 0.025 -2.448 -1.456 -5.268 0.381 RESID 34 (V): -0.182 0.165 -2.055 -3.269 -1.245 -0.167 RESID 35 (S): -1.945 0.052 ----- -1.155 -2.766 -0.262 RESID 36 (G): 1.407 ----- -3.186 -2.627 ----- 1.290 RESID 37 (K): 11.154 -0.776 -1.943 -2.805 -3.394 0.315 RESID 38 (T): -1.304 -0.114 -2.165 -4.261 -2.890 -0.549 RESID 40 (N): 7.348 0.413 -1.026 -1.963 -3.176 2.182 RESID 41 (G): 5.456 ----- -5.469 -1.665 ----- 0.892 RESID 42 (M): -0.508 -0.167 -2.796 -2.670 -1.926 -0.126 RESID 43 (E): 1.384 -0.462 -2.400 -2.389 -2.810 0.536 RESID 44 (V): 8.424 -0.528 -2.573 -1.037 -6.292 0.086 RESID 45 (S): 3.361 0.165 -2.983 -3.659 -2.486 0.432 RESID 46 (Y): -4.122 0.747 -3.796 -2.123 -0.775 -0.501 RESID 47 (T): -3.657 0.162 -2.786 -3.728 -0.421 0.124 RESID 48 (G): -1.998 ----- -2.908 -2.268 ----- -0.901 RESID 49 (T): -6.118 -0.045 -3.797 -3.228 -1.040 -0.262 RESID 51 (D): -1.715 0.147 -2.780 -1.526 -2.824 0.152 RESID 52 (G): -1.653 ----- -2.570 -1.858 ----- 0.121 RESID 53 (Y): -6.182 0.104 -3.977 -5.008 -2.513 -1.106 RESID 54 (W): -9.155 -0.162 -2.662 -2.921 -3.422 -1.133 RESID 55 (G): 1.912 ----- -3.002 -2.137 ----- 0.164 RESID 56 (T): -1.538 1.022 -3.255 -3.849 -3.324 1.094 RESID 57 (V): -0.242 1.541 -4.691 -5.223 -1.468 0.402 RESID 58 (Y): 5.816 -0.605 -1.291 -5.144 -6.643 0.187 RESID 59 (S): -0.326 -0.526 -2.829 -1.724 -3.975 -0.582 RESID 60 (L): -2.073 -0.430 -2.099 -3.785 -2.900 -0.983 RESID 61 (P): ----- 0.243 -2.443 -2.946 -2.869 ----- RESID 62 (D): -0.819 0.054 -3.030 -3.078 -2.245 -1.033 RESID 63 (G): 2.031 ----- -2.320 -1.428 ----- -0.237 RESID 64 (D): -2.915 0.090 -1.029 -1.347 -4.845 -0.525 RESID 65 (W): 7.294 0.290 -2.539 -4.197 -2.411 1.407 RESID 66 (S): -3.641 -0.121 ----- -0.759 -1.790 0.083 RESID 70 (K): 1.047 0.198 -4.260 -3.494 -1.780 0.398 RESID 71 (I): -1.891 0.532 -4.880 -4.001 -1.561 -0.498 RESID 72 (S): 3.002 0.604 -2.974 -3.403 -0.795 0.561 RESID 73 (F): -3.240 -0.443 -2.725 -1.605 -3.183 0.250 RESID 74 (D): -0.705 0.703 -0.830 -2.358 -2.802 0.014 RESID 75 (I): -4.415 1.380 -2.229 -1.932 -0.044 0.640 RESID 76 (K): -0.782 -0.649 -2.995 -1.195 -4.372 -0.248 RESID 77 (S): 4.045 -0.232 -1.066 -1.199 -3.903 0.181 RESID 78 (V): -1.665 0.037 -1.299 -0.683 -2.420 -0.229 RESID 79 (D): -0.721 -0.108 -3.380 -1.762 -5.136 0.572 RESID 80 (G): -0.767 ----- -3.391 -2.615 ----- -0.229 RESID 81 (S): -1.342 0.165 -1.856 -3.654 -2.248 0.279 RESID 82 (A): 3.244 0.355 -3.155 -2.743 -2.775 0.375 RESID 83 (N): 2.618 0.485 -4.574 -1.933 -0.070 0.140 RESID 84 (E): 7.038 0.009 -3.819 -0.957 -2.311 -0.123 RESID 85 (I): 2.285 -0.230 -2.278 -0.833 -1.434 0.226 RESID 86 (R): -1.186 -0.048 -3.466 -1.364 -2.599 0.551 RESID 87 (F): 4.228 -0.114 ----- -2.973 -4.436 -0.066 RESID 88 (M): 8.521 0.191 -3.296 -4.044 -0.176 -0.285 RESID 89 (I): 0.146 -0.401 -2.792 -1.718 -3.036 -0.063 RESID 90 (A): 1.029 0.069 0.125 -3.299 -4.284 -0.279 RESID 91 (E): -2.386 -0.173 -1.926 -1.208 -1.957 0.137 RESID 92 (K): -0.323 -0.120 -1.808 -1.222 -3.319 0.120 RESID 93 (S): 0.332 -0.319 -2.636 -4.021 -2.304 -0.229 RESID 94 (I): 0.670 0.370 -2.228 -2.883 -1.457 0.437 RESID 95 (N): -0.905 0.286 -2.162 -3.892 -2.935 -0.104 RESID 96 (G): -1.904 ----- -3.191 -1.988 ----- -0.473 RESID 97 (V): -0.847 0.459 -3.329 -2.802 -2.018 0.311 RESID 98 (G): 5.367 ----- -3.746 -3.296 ----- -0.049 RESID 99 (D): -1.137 0.057 -2.310 -2.452 -1.225 0.893 RESID 100 (G): 0.448 ----- -5.447 -4.414 ----- 0.710 RESID 101 (E): 0.734 0.492 -2.154 -2.327 0.942 -0.271 RESID 102 (H): 3.470 -0.021 -0.093 -2.250 1.905 0.645 RESID 103 (W): 2.925 -0.501 -1.977 -1.602 -2.805 -0.270 RESID 104 (V): -2.026 0.425 -0.595 -1.956 -0.388 0.853 RESID 105 (Y): 0.052 -0.253 -1.357 -1.011 -1.301 0.530 RESID 106 (S): 5.800 -0.252 -2.360 0.144 -4.498 0.374 RESID 107 (I): 1.130 0.258 -2.239 -2.450 -1.699 -0.082 RESID 108 (T): 4.327 0.129 -2.863 -1.558 -2.528 0.482 RESID 109 (P): ----- -0.275 -3.777 -2.559 -3.055 ----- RESID 110 (D): 5.759 0.206 -2.695 -2.637 -2.879 0.849 RESID 111 (S): -3.463 -0.183 ----- -2.337 -2.532 -0.110 RESID 112 (S): -1.869 0.418 -4.086 -3.195 -0.314 -0.017 RESID 113 (W): -4.962 0.270 -1.654 -0.324 -1.626 -0.332 RESID 114 (K): -2.884 0.184 -2.810 -1.501 -1.216 0.758 RESID 115 (T): -1.274 0.539 -2.595 -2.683 -2.144 0.018 RESID 116 (I): 5.249 0.010 -3.372 -3.470 -3.087 0.507 RESID 117 (E): -3.283 0.481 -2.493 -4.695 0.378 -0.501 RESID 118 (I): -1.172 0.186 -1.737 -2.390 -1.168 0.936 RESID 119 (P): ----- 0.296 -1.180 -2.505 -3.362 ----- RESID 120 (F): 5.023 0.525 -1.190 -0.227 -2.679 -0.193 RESID 121 (S): -1.599 0.249 -2.074 -1.937 -3.209 -0.013 RESID 122 (S): 0.240 0.474 -2.033 -2.036 -2.001 1.010 RESID 123 (F): 0.140 -0.191 -2.865 -0.730 -1.343 0.198 RESID 124 (R): -2.785 0.323 -2.629 -2.592 -2.452 -0.074 RESID 125 (R): 4.678 -1.306 -2.114 -0.272 -2.655 0.053 RESID 126 (R): 0.620 -0.227 -2.593 0.492 1.459 -0.649 RESID 127 (L): 4.005 0.495 -1.560 -4.470 -0.056 1.041 RESID 128 (D): -1.140 0.042 -3.407 -2.380 -3.471 0.550 RESID 129 (Y): -0.962 -0.269 -4.831 -1.463 -1.354 -0.621 RESID 130 (Q): -0.474 -0.765 -4.515 -5.131 0.641 -1.488 RESID 132 (P): ----- -0.027 -1.773 -1.779 -3.403 ----- RESID 133 (G): -5.422 ----- -1.411 -2.056 ----- -0.410 RESID 134 (Q): -4.523 -0.234 -2.179 -1.252 -6.996 -0.439 RESID 135 (D): -5.501 -0.197 -1.917 -2.112 -3.693 -0.141 RESID 136 (M): -1.115 -0.101 -1.755 -1.717 -2.361 -0.257 RESID 137 (S): 3.658 -0.076 -1.417 -2.145 -1.662 1.127 RESID 138 (G): 2.076 ----- -3.107 -1.933 ----- 1.715 RESID 139 (T): -2.632 -0.009 -5.070 -3.406 -3.023 0.780 RESID 140 (L): 7.639 -0.688 -3.366 -2.495 -5.559 0.235 RESID 141 (D): 6.109 0.011 -4.508 -2.637 -2.670 0.582 RESID 142 (L): -0.892 0.207 ----- -2.559 -1.016 -0.538 RESID 143 (D): -1.584 0.614 -2.399 -4.003 -2.932 0.165 RESID 144 (N): 3.981 0.234 -2.233 -2.973 -2.013 0.342 RESID 145 (I): 3.168 -0.098 -3.091 -2.717 -3.596 1.101 RESID 146 (D): -2.293 0.039 -2.975 -2.519 0.503 0.420 RESID 147 (S): -2.421 -0.044 -2.436 -2.972 -3.552 0.039 RESID 148 (I): -4.220 0.520 -1.578 -2.584 -2.894 -0.443 RESID 149 (H): -1.729 1.540 0.526 -2.240 -1.060 0.476 RESID 150 (F): -1.771 0.665 -1.749 0.856 -1.640 0.946 RESID 151 (M): 1.862 -0.186 -3.822 -1.742 -3.299 0.738 RESID 152 (Y): -1.790 0.967 -2.087 -1.420 -0.936 -1.497 RESID 153 (A): -1.405 0.385 -1.208 -2.370 0.504 1.872 RESID 154 (N): -1.601 0.370 -1.495 -2.629 -3.125 0.339 RESID 156 (K): -1.377 0.459 -1.915 -3.279 -2.918 0.223 RESID 157 (S): 2.377 -0.542 -4.230 -1.408 -3.921 -0.309 RESID 158 (G): -0.149 ----- -2.995 -1.770 ----- -1.524 RESID 159 (K): -3.201 0.340 -1.747 -1.369 -0.700 0.008 RESID 160 (F): 0.754 0.738 -5.391 -3.633 -4.210 -0.231 RESID 161 (V): 0.663 0.268 -3.880 -3.642 -3.836 0.935 RESID 162 (V): 6.188 0.754 -3.211 -3.003 -1.811 -0.212 RESID 163 (D): -1.339 0.239 -2.212 -3.656 -2.776 0.236 RESID 164 (N): 0.101 0.198 -3.496 -2.070 -1.476 0.854 RESID 165 (I): -1.468 0.827 -2.346 -3.128 -2.550 0.327 RESID 166 (K): 2.249 0.162 -4.423 -2.016 -2.260 0.916 RESID 167 (L): 0.210 -0.057 -2.012 -3.195 -3.173 -0.026 RESID 168 (I): -3.596 -0.088 -2.870 -1.429 -0.897 -0.571 RESID 169 (G): 1.179 ----- -4.261 -1.649 ----- -0.194 RESID 170 (A): 0.684 -0.103 -1.924 -2.155 -3.429 0.870 RESID 171 (L): 6.335 -0.242 -1.874 -1.890 -1.255 -0.042 DATA CS_STAT_INFO N RMS: 3.562 ppm Count: 157 Average Difference: -0.162 +/- 3.570 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 179 Average Difference: -0.093 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 2.840 ppm Count: 156 Average Difference: 2.628 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 2.684 ppm Count: 160 Average Difference: 2.418 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 2.872 ppm Count: 141 Average Difference: 2.433 +/- 1.531 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 157 Average Difference: -0.145 +/- 0.636 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 124.357 -5.309 RESID 2 (A): HA 4.284 4.284 4.396 -0.112 RESID 2 (A): C 174.144 174.144 178.017 -3.873 RESID 2 (A): CA 48.383 48.383 52.742 -4.359 RESID 2 (A): CB 19.829 19.829 18.716 1.113 RESID 2 (A): H 9.577 9.577 8.219 1.358 RESID 3 (S): N 114.278 114.278 112.894 1.384 RESID 3 (S): C 173.040 173.040 173.500 -0.460 RESID 3 (S): H 8.152 8.152 8.811 -0.659 RESID 6 (G): N 112.362 112.362 113.965 -1.603 RESID 6 (G): C 170.686 170.686 173.039 -2.353 RESID 6 (G): CA 43.313 43.313 45.331 -2.018 RESID 6 (G): H 8.750 8.750 8.832 -0.082 RESID 7 (E): N 117.722 117.722 122.570 -4.848 RESID 7 (E): HA 5.429 5.429 5.386 0.043 RESID 7 (E): C 172.744 172.744 175.507 -2.763 RESID 7 (E): CA 52.248 52.248 53.997 -1.749 RESID 7 (E): CB 31.170 31.170 33.266 -2.096 RESID 7 (E): H 8.078 8.078 7.884 0.194 RESID 8 (K): N 122.832 122.832 119.717 3.115 RESID 8 (K): HA 4.539 4.539 4.622 -0.083 RESID 8 (K): C 171.963 171.963 174.601 -2.638 RESID 8 (K): CA 52.565 52.565 54.939 -2.374 RESID 8 (K): CB 33.185 33.185 36.076 -2.891 RESID 8 (K): H 8.434 8.434 8.616 -0.182 RESID 9 (M): N 128.562 128.562 123.263 5.299 RESID 9 (M): HA 4.536 4.536 4.307 0.229 RESID 9 (M): C 172.911 172.911 175.457 -2.546 RESID 9 (M): CA 53.012 53.012 56.778 -3.766 RESID 9 (M): CB 28.376 28.376 33.200 -4.824 RESID 9 (M): H 8.984 8.984 8.619 0.365 RESID 10 (L): N 129.881 129.881 122.967 6.914 RESID 10 (L): HA 4.664 4.664 4.645 0.019 RESID 10 (L): C 174.887 174.887 175.865 -0.978 RESID 10 (L): CA 53.213 53.213 55.176 -1.963 RESID 10 (L): CB 40.399 40.399 43.998 -3.599 RESID 10 (L): H 9.751 9.751 8.857 0.894 RESID 11 (D): N 115.516 115.516 116.271 -0.755 RESID 11 (D): HA 4.723 4.723 4.666 0.057 RESID 11 (D): C 170.836 170.836 173.744 -2.908 RESID 11 (D): CA 53.583 53.583 54.259 -0.676 RESID 11 (D): CB 40.219 40.219 43.482 -3.263 RESID 11 (D): H 8.110 8.110 7.963 0.147 RESID 12 (D): N 124.144 124.144 124.830 -0.686 RESID 12 (D): HA 4.851 4.851 4.844 0.007 RESID 12 (D): C 175.055 175.055 175.678 -0.623 RESID 12 (D): CA 50.310 50.310 51.815 -1.505 RESID 12 (D): CB 38.195 38.195 41.672 -3.477 RESID 12 (D): H 8.053 8.053 8.535 -0.482 RESID 13 (F): N 117.584 117.584 114.850 2.734 RESID 13 (F): HA 4.272 4.272 4.226 0.046 RESID 13 (F): C 171.960 171.960 175.189 -3.229 RESID 13 (F): CA 58.913 58.913 59.014 -0.101 RESID 13 (F): CB 32.175 32.175 36.793 -4.618 RESID 13 (F): H 9.327 9.327 7.550 1.777 RESID 14 (E): N 113.122 113.122 117.859 -4.737 RESID 14 (E): HA 5.049 5.049 4.465 0.584 RESID 14 (E): C 175.300 175.300 177.728 -2.428 RESID 14 (E): CA 51.981 51.981 57.428 -5.447 RESID 14 (E): CB 24.994 24.994 29.621 -4.627 RESID 14 (E): H 8.165 8.165 8.265 -0.100 RESID 15 (G): N 110.108 110.108 108.695 1.413 RESID 15 (G): C 171.609 171.609 174.235 -2.626 RESID 15 (G): CA 41.854 41.854 44.690 -2.836 RESID 15 (G): H 8.117 8.117 7.884 0.233 RESID 16 (V): N 121.792 121.792 121.301 0.491 RESID 16 (V): HA 4.271 4.271 4.183 0.088 RESID 16 (V): C 173.203 173.203 175.953 -2.750 RESID 16 (V): CA 59.283 59.283 61.762 -2.479 RESID 16 (V): CB 30.201 30.201 33.339 -3.138 RESID 16 (V): H 8.190 8.190 8.098 0.092 RESID 17 (L): N 124.682 124.682 127.464 -2.782 RESID 17 (L): HA 4.898 4.898 4.545 0.353 RESID 17 (L): C 174.685 174.685 176.847 -2.162 RESID 17 (L): CA 52.798 52.798 55.564 -2.766 RESID 17 (L): CB 39.136 39.136 41.897 -2.761 RESID 17 (L): H 8.500 8.500 8.680 -0.180 RESID 18 (N): N 127.589 127.589 123.905 3.684 RESID 18 (N): HA 5.147 5.147 4.805 0.342 RESID 18 (N): C 171.583 171.583 173.883 -2.300 RESID 18 (N): CA 50.977 50.977 52.402 -1.425 RESID 18 (N): CB 37.143 37.143 38.350 -1.207 RESID 18 (N): H 9.956 9.956 8.767 1.189 RESID 19 (W): N 119.913 119.913 119.660 0.253 RESID 19 (W): HA 5.058 5.058 5.256 -0.198 RESID 19 (W): C 174.918 174.918 176.972 -2.054 RESID 19 (W): CA 55.376 55.376 56.396 -1.020 RESID 19 (W): CB 27.400 27.400 32.219 -4.819 RESID 19 (W): H 7.057 7.057 7.325 -0.268 RESID 20 (G): N 112.934 112.934 110.408 2.526 RESID 20 (G): C 171.436 171.436 173.759 -2.323 RESID 20 (G): CA 40.940 40.940 44.612 -3.672 RESID 20 (G): H 9.622 9.622 8.908 0.714 RESID 21 (S): N 114.752 114.752 121.548 -6.796 RESID 21 (S): HA 5.686 5.686 5.037 0.649 RESID 21 (S): C 170.314 170.314 173.833 -3.519 RESID 21 (S): CA 55.911 55.911 58.193 -2.282 RESID 21 (S): CB 64.070 64.070 64.566 -0.496 RESID 21 (S): H 8.899 8.899 8.591 0.308 RESID 22 (Y): N 118.001 118.001 121.667 -3.666 RESID 22 (Y): HA 5.300 5.300 5.035 0.265 RESID 22 (Y): C 170.760 170.760 173.240 -2.480 RESID 22 (Y): CA 53.650 53.650 56.731 -3.081 RESID 22 (Y): CB 37.824 37.824 39.698 -1.874 RESID 22 (Y): H 8.807 8.807 8.358 0.449 RESID 23 (S): N 109.826 109.826 115.075 -5.249 RESID 23 (S): HA 4.912 4.912 4.597 0.315 RESID 23 (S): C 169.918 169.918 173.808 -3.890 RESID 23 (S): CA 55.664 55.664 56.923 -1.259 RESID 23 (S): CB 62.361 62.361 65.992 -3.631 RESID 23 (S): H 8.435 8.435 8.165 0.270 RESID 24 (G): N 103.788 103.788 108.158 -4.370 RESID 24 (G): C 170.240 170.240 175.610 -5.370 RESID 24 (G): CA 42.767 42.767 44.044 -1.277 RESID 24 (G): H 7.339 7.339 7.980 -0.641 RESID 25 (E): N 116.420 116.420 119.216 -2.796 RESID 25 (E): HA 4.109 4.109 4.062 0.047 RESID 25 (E): C 173.683 173.683 177.795 -4.112 RESID 25 (E): CA 53.687 53.687 58.550 -4.864 RESID 25 (E): CB 25.146 25.146 29.271 -4.125 RESID 25 (E): H 8.962 8.962 8.579 0.383 RESID 26 (G): N 106.660 106.660 105.003 1.657 RESID 26 (G): C 171.638 171.638 173.503 -1.865 RESID 26 (G): CA 43.173 43.173 44.388 -1.215 RESID 26 (G): H 8.483 8.483 8.234 0.249 RESID 27 (A): N 123.407 123.407 121.832 1.575 RESID 27 (A): HA 4.647 4.647 4.702 -0.055 RESID 27 (A): C 174.232 174.232 175.529 -1.297 RESID 27 (A): CA 49.563 49.563 50.557 -0.994 RESID 27 (A): CB 17.538 17.538 21.768 -4.231 RESID 27 (A): H 7.182 7.182 7.526 -0.344 RESID 28 (K): N 117.590 117.590 120.080 -2.490 RESID 28 (K): HA 4.892 4.892 4.711 0.181 RESID 28 (K): C 171.365 171.365 174.169 -2.804 RESID 28 (K): CA 52.419 52.419 56.798 -4.379 RESID 28 (K): CB 34.544 34.544 36.378 -1.834 RESID 28 (K): H 8.650 8.650 8.848 -0.198 RESID 29 (V): N 118.148 118.148 125.468 -7.320 RESID 29 (V): HA 5.241 5.241 4.882 0.359 RESID 29 (V): C 169.809 169.809 174.855 -5.046 RESID 29 (V): CA 57.083 57.083 59.779 -2.696 RESID 29 (V): CB 31.475 31.475 34.452 -2.977 RESID 29 (V): H 8.327 8.327 8.581 -0.254 RESID 30 (S): N 120.964 120.964 121.181 -0.217 RESID 30 (S): HA 4.993 4.993 4.784 0.209 RESID 30 (S): C 170.354 170.354 172.384 -2.030 RESID 30 (S): CA 54.438 54.438 57.802 -3.364 RESID 30 (S): CB 63.262 63.262 65.805 -2.543 RESID 30 (S): H 8.797 8.797 8.702 0.095 RESID 31 (T): N 112.970 112.970 116.310 -3.340 RESID 31 (T): HA 5.618 5.618 5.179 0.439 RESID 31 (T): C 171.857 171.857 174.028 -2.171 RESID 31 (T): CA 56.212 56.212 61.275 -5.063 RESID 31 (T): CB 69.719 69.719 71.332 -1.613 RESID 31 (T): H 8.384 8.384 8.486 -0.102 RESID 32 (K): N 119.710 119.710 124.284 -4.574 RESID 32 (K): HA 4.726 4.726 4.799 -0.073 RESID 32 (K): C 171.734 171.734 175.132 -3.398 RESID 32 (K): CA 52.973 52.973 53.865 -0.892 RESID 32 (K): CB 34.094 34.094 35.573 -1.479 RESID 32 (K): H 8.530 8.530 9.179 -0.649 RESID 33 (I): N 124.276 124.276 121.960 2.316 RESID 33 (I): HA 4.974 4.974 4.713 0.261 RESID 33 (I): C 173.578 173.578 176.585 -3.007 RESID 33 (I): CA 57.439 57.439 59.420 -1.981 RESID 33 (I): CB 33.463 33.463 37.860 -4.397 RESID 33 (I): H 8.669 8.669 8.451 0.218 RESID 34 (V): N 121.698 121.698 121.721 -0.023 RESID 34 (V): HA 4.867 4.867 4.706 0.161 RESID 34 (V): C 172.702 172.702 174.430 -1.728 RESID 34 (V): CA 56.659 56.659 59.852 -3.193 RESID 34 (V): CB 33.909 33.909 34.785 -0.876 RESID 34 (V): H 8.463 8.463 8.389 0.074 RESID 35 (S): N 115.704 115.704 115.790 -0.086 RESID 35 (S): HA 4.590 4.590 4.579 0.011 RESID 35 (S): CA 58.345 58.345 58.840 -0.495 RESID 35 (S): CB 60.619 60.619 63.492 -2.873 RESID 35 (S): H 8.271 8.271 8.443 -0.172 RESID 36 (G): N 113.970 113.970 112.674 1.296 RESID 36 (G): C 170.257 170.257 173.704 -3.447 RESID 36 (G): CA 40.698 40.698 44.374 -3.676 RESID 36 (G): H 9.267 9.267 8.048 1.219 RESID 37 (K): N 129.227 129.227 117.796 11.431 RESID 37 (K): HA 3.355 3.355 4.216 -0.861 RESID 37 (K): C 174.912 174.912 177.122 -2.210 RESID 37 (K): CA 55.555 55.555 58.256 -2.701 RESID 37 (K): CB 29.409 29.409 32.684 -3.276 RESID 37 (K): H 8.484 8.484 8.584 -0.099 RESID 38 (T): N 109.924 109.924 111.961 -2.037 RESID 38 (T): HA 4.398 4.398 4.502 -0.104 RESID 38 (T): C 171.818 171.818 173.683 -1.865 RESID 38 (T): CA 57.223 57.223 61.363 -4.140 RESID 38 (T): CB 67.805 67.805 69.933 -2.128 RESID 38 (T): H 7.549 7.549 8.322 -0.773 RESID 40 (N): N 129.674 129.674 122.791 6.883 RESID 40 (N): HA 5.523 5.523 5.019 0.504 RESID 40 (N): C 173.717 173.717 174.979 -1.262 RESID 40 (N): CA 50.322 50.322 52.420 -2.098 RESID 40 (N): CB 38.188 38.188 41.139 -2.951 RESID 40 (N): H 10.958 10.958 8.878 2.080 RESID 41 (G): N 111.261 111.261 106.452 4.809 RESID 41 (G): C 166.652 166.652 172.215 -5.563 RESID 41 (G): CA 41.711 41.711 43.241 -1.530 RESID 41 (G): H 9.674 9.674 8.695 0.979 RESID 42 (M): N 119.165 119.165 119.045 0.120 RESID 42 (M): HA 4.849 4.849 5.136 -0.287 RESID 42 (M): C 171.154 171.154 173.456 -2.302 RESID 42 (M): CA 51.503 51.503 54.219 -2.716 RESID 42 (M): CB 33.293 33.293 36.133 -2.840 RESID 42 (M): H 7.550 7.550 8.377 -0.827 RESID 43 (E): N 128.221 128.221 126.045 2.176 RESID 43 (E): HA 4.866 4.866 5.267 -0.401 RESID 43 (E): C 172.612 172.612 174.029 -1.417 RESID 43 (E): CA 51.679 51.679 54.169 -2.490 RESID 43 (E): CB 30.396 30.396 34.306 -3.910 RESID 43 (E): H 9.355 9.355 8.976 0.379 RESID 44 (V): N 131.011 131.011 124.747 6.264 RESID 44 (V): HA 4.362 4.362 5.041 -0.679 RESID 44 (V): C 171.752 171.752 173.264 -1.512 RESID 44 (V): CA 58.335 58.335 59.541 -1.206 RESID 44 (V): CB 28.950 28.950 35.127 -6.177 RESID 44 (V): H 9.002 9.002 9.132 -0.130 RESID 45 (S): N 120.764 120.764 122.853 -2.089 RESID 45 (S): HA 4.975 4.975 5.508 -0.533 RESID 45 (S): C 170.500 170.500 172.950 -2.450 RESID 45 (S): CA 53.547 53.547 56.205 -2.658 RESID 45 (S): CB 61.650 61.650 65.322 -3.672 RESID 45 (S): H 8.511 8.511 8.632 -0.121 RESID 46 (Y): N 123.478 123.478 123.501 -0.023 RESID 46 (Y): HA 5.275 5.275 5.535 -0.260 RESID 46 (Y): C 171.644 171.644 173.688 -2.044 RESID 46 (Y): CA 52.235 52.235 55.798 -3.563 RESID 46 (Y): CB 37.465 37.465 41.335 -3.870 RESID 46 (Y): H 8.511 8.511 9.251 -0.740 RESID 47 (T): N 118.641 118.641 117.984 0.657 RESID 47 (T): HA 4.793 4.793 4.293 0.500 RESID 47 (T): C 171.614 171.614 173.999 -2.385 RESID 47 (T): CA 58.267 58.267 61.279 -3.012 RESID 47 (T): CB 68.820 68.820 70.224 -1.404 RESID 47 (T): H 8.935 8.935 8.643 0.292 RESID 48 (G): N 112.467 112.467 112.221 0.246 RESID 48 (G): C 170.521 170.521 172.203 -1.682 RESID 48 (G): CA 42.076 42.076 42.870 -0.793 RESID 48 (G): H 7.723 7.723 7.739 -0.016 RESID 49 (T): N 106.823 106.823 109.932 -3.109 RESID 49 (T): HA 4.913 4.913 4.516 0.397 RESID 49 (T): C 172.529 172.529 174.958 -2.429 RESID 49 (T): CA 57.385 57.385 59.690 -2.305 RESID 49 (T): CB 69.609 69.609 71.414 -1.805 RESID 49 (T): H 8.019 8.019 6.969 1.050 RESID 51 (D): N 118.095 118.095 121.344 -3.249 RESID 51 (D): HA 5.004 5.004 4.819 0.185 RESID 51 (D): C 172.913 172.913 176.888 -3.975 RESID 51 (D): CA 52.245 52.245 55.157 -2.912 RESID 51 (D): CB 38.770 38.770 42.011 -3.241 RESID 51 (D): H 8.613 8.613 8.381 0.232 RESID 52 (G): N 107.075 107.075 106.957 0.118 RESID 52 (G): C 169.748 169.748 172.913 -3.165 RESID 52 (G): CA 42.906 42.906 45.265 -2.359 RESID 52 (G): H 7.651 7.651 7.684 -0.033 RESID 53 (Y): N 112.556 112.556 115.321 -2.765 RESID 53 (Y): HA 3.621 3.621 4.362 -0.741 RESID 53 (Y): C 169.219 169.219 173.402 -4.183 RESID 53 (Y): CA 52.106 52.106 56.299 -4.193 RESID 53 (Y): CB 39.030 39.030 39.664 -0.634 RESID 53 (Y): H 6.918 6.918 8.033 -1.115 RESID 54 (W): N 112.748 112.748 118.000 -5.252 RESID 54 (W): HA 5.379 5.379 4.946 0.433 RESID 54 (W): C 171.085 171.085 175.005 -3.920 RESID 54 (W): CA 52.260 52.260 55.028 -2.768 RESID 54 (W): CB 29.975 29.975 31.342 -1.367 RESID 54 (W): H 6.406 6.406 7.506 -1.100 RESID 55 (G): N 108.552 108.552 104.430 4.122 RESID 55 (G): C 168.023 168.023 172.116 -4.093 RESID 55 (G): CA 43.448 43.448 45.154 -1.706 RESID 55 (G): H 8.689 8.689 7.885 0.804 RESID 56 (T): N 113.376 113.376 116.824 -3.448 RESID 56 (T): HA 5.868 5.868 4.782 1.086 RESID 56 (T): C 170.376 170.376 172.785 -2.409 RESID 56 (T): CA 57.238 57.238 61.548 -4.310 RESID 56 (T): CB 69.053 69.053 70.760 -1.707 RESID 56 (T): H 9.518 9.518 8.077 1.441 RESID 57 (V): N 123.361 123.361 126.942 -3.581 RESID 57 (V): HA 5.453 5.453 4.373 1.080 RESID 57 (V): C 169.082 169.082 173.843 -4.761 RESID 57 (V): CA 56.049 56.049 61.099 -5.050 RESID 57 (V): CB 33.347 33.347 35.459 -2.111 RESID 57 (V): H 8.956 8.956 8.022 0.934 RESID 58 (Y): N 131.224 131.224 127.725 3.499 RESID 58 (Y): HA 4.576 4.576 4.498 0.078 RESID 58 (Y): C 172.050 172.050 173.813 -1.763 RESID 58 (Y): CA 51.582 51.582 55.860 -4.278 RESID 58 (Y): CB 34.961 34.961 41.335 -6.374 RESID 58 (Y): H 8.641 8.641 7.982 0.659 RESID 59 (S): N 123.126 123.126 120.066 3.060 RESID 59 (S): HA 4.304 4.304 4.696 -0.392 RESID 59 (S): C 170.891 170.891 174.163 -3.272 RESID 59 (S): CA 55.452 55.452 56.539 -1.087 RESID 59 (S): CB 60.048 60.048 63.743 -3.695 RESID 59 (S): H 8.217 8.217 8.374 -0.157 RESID 60 (L): N 126.809 126.809 129.246 -2.437 RESID 60 (L): HA 4.253 4.253 4.717 -0.464 RESID 60 (L): C 173.994 173.994 176.545 -2.551 RESID 60 (L): CA 50.050 50.050 53.262 -3.212 RESID 60 (L): CB 39.357 39.357 42.252 -2.895 RESID 60 (L): H 7.838 7.838 8.655 -0.817 RESID 61 (P): HA 4.573 4.573 4.379 0.194 RESID 61 (P): C 173.514 173.514 176.697 -3.183 RESID 61 (P): CA 61.252 61.252 63.892 -2.640 RESID 61 (P): CB 29.315 29.315 32.103 -2.788 RESID 62 (D): N 115.943 115.943 116.218 -0.275 RESID 62 (D): HA 4.839 4.839 4.622 0.217 RESID 62 (D): C 172.949 172.949 174.054 -1.105 RESID 62 (D): CA 50.706 50.706 53.824 -3.118 RESID 62 (D): CB 40.031 40.031 43.370 -3.339 RESID 62 (D): H 7.018 7.018 7.861 -0.843 RESID 63 (G): N 112.680 112.680 107.446 5.234 RESID 63 (G): C 170.273 170.273 172.891 -2.618 RESID 63 (G): CA 43.001 43.001 43.785 -0.784 RESID 63 (G): H 8.417 8.417 8.439 -0.022 RESID 64 (D): N 115.221 115.221 120.908 -5.687 RESID 64 (D): HA 5.293 5.293 4.605 0.688 RESID 64 (D): C 174.354 174.354 175.997 -1.643 RESID 64 (D): CA 50.267 50.267 53.722 -3.455 RESID 64 (D): CB 37.340 37.340 41.353 -4.013 RESID 64 (D): H 7.766 7.766 7.565 0.201 RESID 65 (W): N 130.747 130.747 119.637 11.110 RESID 65 (W): HA 5.431 5.431 5.004 0.427 RESID 65 (W): C 173.930 173.930 175.978 -2.048 RESID 65 (W): CA 52.044 52.044 54.396 -2.352 RESID 65 (W): CB 26.607 26.607 27.286 -0.679 RESID 65 (W): H 9.687 9.687 7.155 2.532 RESID 66 (S): N 114.151 114.151 118.821 -4.670 RESID 66 (S): HA 4.041 4.041 4.309 -0.268 RESID 66 (S): CA 59.812 59.812 59.000 0.812 RESID 66 (S): CB 60.892 60.892 61.733 -0.841 RESID 66 (S): H 8.568 8.568 8.214 0.354 RESID 70 (K): N 117.090 117.090 115.949 1.141 RESID 70 (K): HA 4.398 4.398 5.072 -0.674 RESID 70 (K): C 170.030 170.030 174.698 -4.668 RESID 70 (K): CA 50.859 50.859 54.834 -3.975 RESID 70 (K): CB 34.956 34.956 36.277 -1.321 RESID 70 (K): H 8.308 8.308 7.656 0.652 RESID 71 (I): N 118.764 118.764 120.712 -1.948 RESID 71 (I): HA 5.214 5.214 4.169 1.045 RESID 71 (I): C 169.396 169.396 174.251 -4.855 RESID 71 (I): CA 55.333 55.333 59.802 -4.469 RESID 71 (I): CB 39.646 39.646 40.164 -0.518 RESID 71 (I): H 7.816 7.816 8.471 -0.655 RESID 72 (S): N 120.952 120.952 117.149 3.803 RESID 72 (S): HA 5.852 5.852 4.868 0.984 RESID 72 (S): C 170.208 170.208 172.561 -2.353 RESID 72 (S): CA 52.457 52.457 56.064 -3.607 RESID 72 (S): CB 64.125 64.125 64.885 -0.760 RESID 72 (S): H 9.237 9.237 8.517 0.721 RESID 73 (F): N 117.161 117.161 120.089 -2.928 RESID 73 (F): HA 5.371 5.371 5.487 -0.116 RESID 73 (F): C 170.381 170.381 173.566 -3.185 RESID 73 (F): CA 53.797 53.797 55.339 -1.542 RESID 73 (F): CB 38.572 38.572 41.312 -2.740 RESID 73 (F): H 8.093 8.093 7.517 0.576 RESID 74 (D): N 120.210 120.210 121.372 -1.162 RESID 74 (D): HA 6.154 6.154 5.268 0.886 RESID 74 (D): C 173.653 173.653 174.497 -0.844 RESID 74 (D): CA 50.896 50.896 54.464 -3.568 RESID 74 (D): CB 41.487 41.487 41.769 -0.282 RESID 74 (D): H 8.993 8.993 8.224 0.769 RESID 75 (I): N 121.051 121.051 124.776 -3.725 RESID 75 (I): HA 6.253 6.253 5.479 0.774 RESID 75 (I): C 171.229 171.229 173.574 -2.345 RESID 75 (I): CA 57.521 57.521 59.288 -1.767 RESID 75 (I): CB 41.521 41.521 42.294 -0.773 RESID 75 (I): H 9.681 9.681 8.212 1.469 RESID 76 (K): N 124.693 124.693 126.261 -1.568 RESID 76 (K): HA 4.831 4.831 5.375 -0.544 RESID 76 (K): C 172.283 172.283 174.600 -2.317 RESID 76 (K): CA 53.402 53.402 54.493 -1.091 RESID 76 (K): CB 32.722 32.722 36.114 -3.392 RESID 76 (K): H 8.454 8.454 9.378 -0.924 RESID 77 (S): N 118.916 118.916 115.858 3.058 RESID 77 (S): HA 4.816 4.816 5.011 -0.195 RESID 77 (S): C 172.741 172.741 174.688 -1.947 RESID 77 (S): CA 55.341 55.341 57.484 -2.143 RESID 77 (S): CB 61.792 61.792 64.034 -2.242 RESID 77 (S): H 9.236 9.236 8.836 0.400 RESID 78 (V): N 120.723 120.723 126.749 -6.026 RESID 78 (V): HA 4.334 4.334 4.211 0.123 RESID 78 (V): C 172.941 172.941 175.361 -2.420 RESID 78 (V): CA 59.795 59.795 60.788 -0.993 RESID 78 (V): CB 30.268 30.268 32.602 -2.334 RESID 78 (V): H 8.132 8.132 8.688 -0.556 RESID 79 (D): N 119.240 119.240 120.525 -1.285 RESID 79 (D): HA 4.741 4.741 4.375 0.366 RESID 79 (D): C 174.199 174.199 177.167 -2.968 RESID 79 (D): CA 51.112 51.112 55.856 -4.744 RESID 79 (D): CB 39.073 39.073 41.401 -2.328 RESID 79 (D): H 8.190 8.190 7.743 0.447 RESID 80 (G): N 108.323 108.323 106.718 1.605 RESID 80 (G): C 171.858 171.858 174.781 -2.923 RESID 80 (G): CA 43.103 43.103 45.261 -2.158 RESID 80 (G): H 8.275 8.275 7.818 0.457 RESID 81 (S): N 116.291 116.291 117.443 -1.152 RESID 81 (S): HA 4.588 4.588 4.574 0.014 RESID 81 (S): C 171.588 171.588 174.579 -2.991 RESID 81 (S): CA 55.552 55.552 57.447 -1.895 RESID 81 (S): CB 61.910 61.910 64.401 -2.491 RESID 81 (S): H 8.201 8.201 8.029 0.172 RESID 82 (A): N 128.019 128.019 127.983 0.036 RESID 82 (A): HA 4.962 4.962 4.650 0.312 RESID 82 (A): C 173.332 173.332 177.538 -4.206 RESID 82 (A): CA 49.079 49.079 51.018 -1.939 RESID 82 (A): CB 16.570 16.570 18.127 -1.557 RESID 82 (A): H 8.613 8.613 8.750 -0.137 RESID 83 (N): N 119.651 119.651 121.086 -1.435 RESID 83 (N): HA 5.062 5.062 4.686 0.376 RESID 83 (N): C 170.848 170.848 174.986 -4.138 RESID 83 (N): CA 50.760 50.760 53.480 -2.720 RESID 83 (N): CB 38.789 38.789 38.713 0.076 RESID 83 (N): H 8.153 8.153 8.127 0.026 RESID 84 (E): N 127.150 127.150 121.497 5.653 RESID 84 (E): HA 4.712 4.712 4.477 0.235 RESID 84 (E): C 171.647 171.647 175.231 -3.584 RESID 84 (E): CA 54.772 54.772 55.600 -0.828 RESID 84 (E): CB 28.701 28.701 31.462 -2.761 RESID 84 (E): H 8.122 8.122 8.399 -0.277 RESID 85 (I): N 117.590 117.590 113.580 4.010 RESID 85 (I): HA 4.633 4.633 4.582 0.051 RESID 85 (I): C 171.902 171.902 173.350 -1.448 RESID 85 (I): CA 58.031 58.031 59.566 -1.535 RESID 85 (I): CB 40.252 40.252 41.655 -1.403 RESID 85 (I): H 8.910 8.910 8.483 0.427 RESID 86 (R): N 116.697 116.697 119.346 -2.649 RESID 86 (R): HA 5.396 5.396 4.581 0.815 RESID 86 (R): C 171.787 171.787 174.348 -2.561 RESID 86 (R): CA 53.115 53.115 54.190 -1.075 RESID 86 (R): CB 32.062 32.062 32.899 -0.837 RESID 86 (R): H 9.149 9.149 8.161 0.988 RESID 87 (F): N 123.607 123.607 120.906 2.701 RESID 87 (F): HA 5.488 5.488 4.507 0.981 RESID 87 (F): CA 53.817 53.817 55.820 -2.003 RESID 87 (F): CB 40.112 40.112 39.909 0.203 RESID 87 (F): H 9.235 9.235 8.371 0.864 RESID 88 (M): N 129.893 129.893 120.429 9.464 RESID 88 (M): HA 5.836 5.836 5.652 0.184 RESID 88 (M): C 170.768 170.768 174.283 -3.515 RESID 88 (M): CA 51.118 51.118 54.056 -2.938 RESID 88 (M): CB 37.224 37.224 37.439 -0.215 RESID 88 (M): H 8.868 8.868 8.360 0.508 RESID 89 (I): N 124.630 124.630 123.436 1.194 RESID 89 (I): HA 4.538 4.538 4.981 -0.443 RESID 89 (I): C 171.047 171.047 173.837 -2.790 RESID 89 (I): CA 57.971 57.971 60.131 -2.160 RESID 89 (I): CB 38.920 38.920 42.584 -3.664 RESID 89 (I): H 9.258 9.258 9.290 -0.032 RESID 90 (A): N 128.743 128.743 129.064 -0.321 RESID 90 (A): HA 5.666 5.666 5.100 0.566 RESID 90 (A): C 176.041 176.041 176.800 -0.759 RESID 90 (A): CA 46.821 46.821 50.014 -3.193 RESID 90 (A): CB 18.331 18.331 21.036 -2.705 RESID 90 (A): H 8.749 8.749 9.183 -0.434 RESID 91 (E): N 121.616 121.616 124.343 -2.727 RESID 91 (E): HA 4.718 4.718 4.564 0.154 RESID 91 (E): C 174.217 174.217 177.043 -2.826 RESID 91 (E): CA 53.143 53.143 55.910 -2.767 RESID 91 (E): CB 29.847 29.847 31.847 -2.000 RESID 91 (E): H 8.749 8.749 9.050 -0.301 RESID 92 (K): N 117.975 117.975 119.549 -1.574 RESID 92 (K): HA 4.369 4.369 4.552 -0.183 RESID 92 (K): C 174.743 174.743 176.492 -1.749 RESID 92 (K): CA 54.360 54.360 55.783 -1.423 RESID 92 (K): CB 30.656 30.656 33.837 -3.182 RESID 92 (K): H 8.014 8.014 8.178 -0.164 RESID 93 (S): N 115.092 115.092 114.721 0.371 RESID 93 (S): HA 4.215 4.215 4.586 -0.371 RESID 93 (S): C 174.964 174.964 175.603 -0.639 RESID 93 (S): CA 53.874 53.874 57.365 -3.491 RESID 93 (S): CB 61.736 61.736 64.017 -2.281 RESID 93 (S): H 8.083 8.083 8.692 -0.609 RESID 94 (I): N 121.880 121.880 120.885 0.995 RESID 94 (I): HA 4.386 4.386 4.273 0.113 RESID 94 (I): C 174.020 174.020 176.592 -2.572 RESID 94 (I): CA 60.345 60.345 61.971 -1.626 RESID 94 (I): CB 36.001 36.001 38.159 -2.158 RESID 94 (I): H 9.150 9.150 8.673 0.477 RESID 95 (N): N 117.349 117.349 119.342 -1.993 RESID 95 (N): HA 5.055 5.055 4.818 0.237 RESID 95 (N): C 173.659 173.659 175.899 -2.240 RESID 95 (N): CA 49.387 49.387 52.954 -3.567 RESID 95 (N): CB 36.666 36.666 38.513 -1.847 RESID 95 (N): H 8.163 8.163 8.157 0.006 RESID 96 (G): N 106.957 106.957 106.892 0.065 RESID 96 (G): C 170.704 170.704 174.611 -3.907 RESID 96 (G): CA 43.319 43.319 45.366 -2.047 RESID 96 (G): H 7.530 7.530 7.849 -0.319 RESID 97 (V): N 119.393 119.393 120.863 -1.470 RESID 97 (V): HA 4.354 4.354 4.132 0.222 RESID 97 (V): C 173.622 173.622 176.869 -3.247 RESID 97 (V): CA 59.142 59.142 62.217 -3.075 RESID 97 (V): CB 30.771 30.771 32.294 -1.523 RESID 97 (V): H 7.650 7.650 7.328 0.322 RESID 98 (G): N 115.075 115.075 108.656 6.419 RESID 98 (G): C 170.065 170.065 174.044 -3.979 RESID 98 (G): CA 42.739 42.739 46.533 -3.794 RESID 98 (G): H 8.712 8.712 8.610 0.102 RESID 99 (D): N 119.064 119.064 117.532 1.532 RESID 99 (D): HA 4.675 4.675 5.021 -0.346 RESID 99 (D): C 172.502 172.502 175.210 -2.708 RESID 99 (D): CA 50.581 50.581 53.075 -2.494 RESID 99 (D): CB 39.195 39.195 44.144 -4.949 RESID 99 (D): H 8.746 8.746 7.502 1.244 RESID 100 (G): N 109.333 109.333 107.522 1.811 RESID 100 (G): C 167.638 167.638 174.036 -6.398 RESID 100 (G): CA 40.109 40.109 44.349 -4.240 RESID 100 (G): H 8.285 8.285 8.587 -0.302 RESID 101 (E): N 120.835 120.835 120.561 0.274 RESID 101 (E): HA 4.727 4.727 4.400 0.327 RESID 101 (E): C 173.652 173.652 175.425 -1.773 RESID 101 (E): CA 55.449 55.449 56.795 -1.346 RESID 101 (E): CB 31.014 31.014 31.140 -0.126 RESID 101 (E): H 8.339 8.339 8.460 -0.121 RESID 102 (H): N 126.597 126.597 121.435 5.162 RESID 102 (H): HA 5.406 5.406 5.187 0.219 RESID 102 (H): C 174.479 174.479 173.132 1.347 RESID 102 (H): CA 52.912 52.912 54.723 -1.811 RESID 102 (H): CB 33.756 33.756 32.493 1.263 RESID 102 (H): H 10.029 10.029 9.207 0.822 RESID 103 (W): N 125.616 125.616 126.636 -1.020 RESID 103 (W): HA 5.031 5.031 5.386 -0.355 RESID 103 (W): C 173.236 173.236 174.902 -1.666 RESID 103 (W): CA 54.833 54.833 55.944 -1.111 RESID 103 (W): CB 29.190 29.190 32.581 -3.391 RESID 103 (W): H 9.242 9.242 9.126 0.116 RESID 104 (V): N 114.086 114.086 118.297 -4.211 RESID 104 (V): HA 6.133 6.133 5.402 0.731 RESID 104 (V): C 173.194 173.194 174.842 -1.648 RESID 104 (V): CA 57.329 57.329 59.472 -2.143 RESID 104 (V): CB 35.443 35.443 34.979 0.464 RESID 104 (V): H 10.273 10.273 9.272 1.001 RESID 105 (Y): N 123.278 123.278 125.953 -2.675 RESID 105 (Y): HA 4.660 4.660 4.687 -0.027 RESID 105 (Y): C 172.030 172.030 176.423 -4.393 RESID 105 (Y): CA 56.722 56.722 57.898 -1.176 RESID 105 (Y): CB 40.973 40.973 39.588 1.385 RESID 105 (Y): H 9.219 9.219 9.097 0.122 RESID 106 (S): N 123.619 123.619 114.947 8.672 RESID 106 (S): HA 5.226 5.226 4.716 0.510 RESID 106 (S): C 170.291 170.291 173.040 -2.749 RESID 106 (S): CA 56.800 56.800 57.881 -1.081 RESID 106 (S): CB 61.265 61.265 64.363 -3.098 RESID 106 (S): H 7.768 7.768 8.958 -1.190 RESID 107 (I): N 120.192 120.192 125.149 -4.957 RESID 107 (I): HA 4.759 4.759 4.547 0.212 RESID 107 (I): C 171.471 171.471 173.109 -1.638 RESID 107 (I): CA 57.011 57.011 60.689 -3.678 RESID 107 (I): CB 39.759 39.759 41.733 -1.974 RESID 107 (I): H 8.942 8.942 8.518 0.424 RESID 108 (T): N 118.723 118.723 117.544 1.179 RESID 108 (T): HA 5.017 5.017 4.547 0.470 RESID 108 (T): C 170.359 170.359 172.146 -1.787 RESID 108 (T): CA 56.686 56.686 58.454 -1.768 RESID 108 (T): CB 67.488 67.488 69.971 -2.483 RESID 108 (T): H 8.718 8.718 8.096 0.622 RESID 109 (P): HA 4.410 4.410 4.790 -0.380 RESID 109 (P): C 171.443 171.443 175.237 -3.794 RESID 109 (P): CA 59.824 59.824 62.612 -2.788 RESID 109 (P): CB 29.978 29.978 33.613 -3.635 RESID 110 (D): N 122.785 122.785 117.847 4.938 RESID 110 (D): HA 5.148 5.148 5.044 0.104 RESID 110 (D): C 174.113 174.113 177.419 -3.306 RESID 110 (D): CA 50.056 50.056 53.108 -3.052 RESID 110 (D): CB 40.689 40.689 44.453 -3.764 RESID 110 (D): H 9.061 9.061 8.597 0.464 RESID 111 (S): N 112.595 112.595 113.913 -1.318 RESID 111 (S): HA 4.432 4.432 4.379 0.053 RESID 111 (S): CA 58.333 58.333 60.605 -2.272 RESID 111 (S): CB 61.046 61.046 63.611 -2.564 RESID 111 (S): H 8.435 8.435 8.643 -0.208 RESID 112 (S): N 116.615 116.615 114.798 1.817 RESID 112 (S): HA 4.862 4.862 4.506 0.356 RESID 112 (S): C 170.519 170.519 173.482 -2.963 RESID 112 (S): CA 54.017 54.017 57.119 -3.102 RESID 112 (S): CB 62.948 62.948 65.195 -2.247 RESID 112 (S): H 8.035 8.035 7.814 0.221 RESID 113 (W): N 120.576 120.576 122.421 -1.845 RESID 113 (W): HA 4.554 4.554 4.647 -0.093 RESID 113 (W): C 174.599 174.599 176.907 -2.308 RESID 113 (W): CA 56.882 56.882 56.782 0.100 RESID 113 (W): CB 27.360 27.360 29.036 -1.676 RESID 113 (W): H 8.318 8.318 8.553 -0.235 RESID 114 (K): N 123.372 123.372 125.277 -1.905 RESID 114 (K): HA 4.894 4.894 4.796 0.098 RESID 114 (K): C 172.772 172.772 175.775 -3.003 RESID 114 (K): CA 52.948 52.948 54.434 -1.486 RESID 114 (K): CB 34.250 34.250 36.260 -2.010 RESID 114 (K): H 8.782 8.782 8.093 0.689 RESID 115 (T): N 120.929 120.929 120.633 0.296 RESID 115 (T): HA 5.226 5.226 4.672 0.554 RESID 115 (T): C 171.778 171.778 174.632 -2.854 RESID 115 (T): CA 59.671 59.671 62.889 -3.217 RESID 115 (T): CB 66.938 66.938 68.129 -1.191 RESID 115 (T): H 8.689 8.689 8.689 0.000 RESID 116 (I): N 131.929 131.929 128.717 3.212 RESID 116 (I): HA 4.184 4.184 4.056 0.128 RESID 116 (I): C 171.012 171.012 175.092 -4.080 RESID 116 (I): CA 56.357 56.357 60.932 -4.575 RESID 116 (I): CB 34.331 34.331 36.911 -2.580 RESID 116 (I): H 9.470 9.470 8.789 0.681 RESID 117 (E): N 124.514 124.514 128.235 -3.721 RESID 117 (E): HA 4.870 4.870 4.447 0.423 RESID 117 (E): C 173.332 173.332 175.548 -2.216 RESID 117 (E): CA 51.798 51.798 55.583 -3.785 RESID 117 (E): CB 29.693 29.693 29.318 0.375 RESID 117 (E): H 8.089 8.089 8.213 -0.124 RESID 118 (I): N 125.005 125.005 124.306 0.699 RESID 118 (I): HA 4.423 4.423 4.513 -0.090 RESID 118 (I): C 171.765 171.765 174.455 -2.690 RESID 118 (I): CA 55.640 55.640 58.438 -2.798 RESID 118 (I): CB 37.429 37.429 38.877 -1.448 RESID 118 (I): H 9.322 9.322 7.568 1.754 RESID 119 (P): HA 4.837 4.837 5.053 -0.216 RESID 119 (P): C 176.780 176.780 178.472 -1.692 RESID 119 (P): CA 59.404 59.404 61.642 -2.238 RESID 119 (P): CB 29.065 29.065 32.579 -3.514 RESID 120 (F): N 124.627 124.627 117.048 7.579 RESID 120 (F): HA 4.994 4.994 4.144 0.850 RESID 120 (F): C 175.402 175.402 177.023 -1.621 RESID 120 (F): CA 59.272 59.272 59.466 -0.194 RESID 120 (F): CB 35.245 35.245 37.415 -2.170 RESID 120 (F): H 8.160 8.160 7.598 0.562 RESID 121 (S): N 110.551 110.551 116.790 -6.239 RESID 121 (S): HA 4.647 4.647 4.342 0.305 RESID 121 (S): C 173.187 173.187 175.814 -2.627 RESID 121 (S): CA 57.359 57.359 60.747 -3.388 RESID 121 (S): CB 60.639 60.639 62.583 -1.944 RESID 121 (S): H 8.367 8.367 8.201 0.166 RESID 122 (S): N 117.166 117.166 116.191 0.975 RESID 122 (S): HA 4.946 4.946 4.441 0.505 RESID 122 (S): C 172.296 172.296 173.269 -0.973 RESID 122 (S): CA 57.525 57.525 60.187 -2.662 RESID 122 (S): CB 61.716 61.716 63.722 -2.006 RESID 122 (S): H 8.537 8.537 7.882 0.655 RESID 123 (F): N 119.840 119.840 114.837 5.003 RESID 123 (F): HA 4.647 4.647 4.756 -0.109 RESID 123 (F): C 173.527 173.527 173.349 0.178 RESID 123 (F): CA 58.778 58.778 56.345 2.433 RESID 123 (F): CB 38.547 38.547 41.250 -2.703 RESID 123 (F): H 7.807 7.807 7.309 0.498 RESID 124 (R): N 120.098 120.098 119.882 0.216 RESID 124 (R): HA 5.341 5.341 4.970 0.371 RESID 124 (R): C 172.631 172.631 174.666 -2.035 RESID 124 (R): CA 51.325 51.325 53.829 -2.504 RESID 124 (R): CB 30.721 30.721 33.910 -3.189 RESID 124 (R): H 9.297 9.297 9.139 0.158 RESID 125 (R): N 126.739 126.739 122.251 4.488 RESID 125 (R): HA 2.962 2.962 3.689 -0.727 RESID 125 (R): C 174.319 174.319 176.059 -1.740 RESID 125 (R): CA 55.036 55.036 55.814 -0.778 RESID 125 (R): CB 27.348 27.348 29.938 -2.590 RESID 125 (R): H 8.611 8.611 8.055 0.556 RESID 126 (R): N 126.556 126.556 127.589 -1.033 RESID 126 (R): HA 3.964 3.964 4.162 -0.198 RESID 126 (R): C 174.021 174.021 175.208 -1.187 RESID 126 (R): CA 55.538 55.538 56.786 -1.248 RESID 126 (R): CB 29.739 29.739 30.796 -1.057 RESID 126 (R): H 7.917 7.917 8.275 -0.358 RESID 127 (L): N 124.550 124.550 126.277 -1.727 RESID 127 (L): HA 4.654 4.654 4.384 0.270 RESID 127 (L): C 175.775 175.775 177.782 -2.007 RESID 127 (L): CA 53.208 53.208 56.829 -3.621 RESID 127 (L): CB 41.378 41.378 41.567 -0.189 RESID 127 (L): H 8.817 8.817 8.402 0.415 RESID 128 (D): N 116.209 116.209 117.497 -1.288 RESID 128 (D): HA 4.549 4.549 4.528 0.021 RESID 128 (D): C 172.491 172.491 175.664 -3.173 RESID 128 (D): CA 52.492 52.492 54.929 -2.437 RESID 128 (D): CB 36.582 36.582 41.285 -4.703 RESID 128 (D): H 9.072 9.072 8.230 0.842 RESID 129 (Y): N 119.329 119.329 119.513 -0.184 RESID 129 (Y): HA 4.353 4.353 4.657 -0.304 RESID 129 (Y): C 169.992 169.992 173.350 -3.358 RESID 129 (Y): CA 56.345 56.345 57.432 -1.087 RESID 129 (Y): CB 38.447 38.447 40.098 -1.651 RESID 129 (Y): H 7.002 7.002 7.501 -0.499 RESID 130 (Q): N 121.469 121.469 123.455 -1.986 RESID 130 (Q): HA 3.909 3.909 3.985 -0.076 RESID 130 (Q): C 170.223 170.223 172.919 -2.696 RESID 130 (Q): CA 49.789 49.789 52.164 -2.375 RESID 130 (Q): CB 29.625 29.625 31.255 -1.630 RESID 130 (Q): H 6.288 6.288 7.958 -1.670 RESID 132 (P): HA 4.410 4.410 4.349 0.061 RESID 132 (P): C 175.720 175.720 176.933 -1.213 RESID 132 (P): CA 62.073 62.073 64.212 -2.139 RESID 132 (P): CB 29.115 29.115 32.011 -2.896 RESID 133 (G): N 104.558 104.558 108.574 -4.016 RESID 133 (G): C 171.229 171.229 173.751 -2.522 RESID 133 (G): CA 42.515 42.515 43.677 -1.162 RESID 133 (G): H 8.298 8.298 8.527 -0.229 RESID 134 (Q): N 116.684 116.684 119.370 -2.686 RESID 134 (Q): HA 4.367 4.367 4.200 0.167 RESID 134 (Q): C 172.815 172.815 174.807 -1.992 RESID 134 (Q): CA 53.804 53.804 56.018 -2.214 RESID 134 (Q): CB 24.866 24.866 29.173 -4.307 RESID 134 (Q): H 7.273 7.273 7.487 -0.214 RESID 135 (D): N 118.688 118.688 119.888 -1.200 RESID 135 (D): HA 4.362 4.362 4.569 -0.207 RESID 135 (D): C 174.301 174.301 176.764 -2.463 RESID 135 (D): CA 51.810 51.810 54.200 -2.390 RESID 135 (D): CB 36.904 36.904 41.696 -4.792 RESID 135 (D): H 8.844 8.844 8.453 0.391 RESID 136 (M): N 114.721 114.721 117.222 -2.501 RESID 136 (M): HA 4.035 4.035 4.577 -0.542 RESID 136 (M): C 174.252 174.252 176.343 -2.091 RESID 136 (M): CA 54.461 54.461 56.365 -1.904 RESID 136 (M): CB 29.439 29.439 32.098 -2.659 RESID 136 (M): H 7.585 7.585 8.276 -0.691 RESID 137 (S): N 118.130 118.130 113.863 4.267 RESID 137 (S): HA 4.392 4.392 4.438 -0.046 RESID 137 (S): C 174.811 174.811 176.372 -1.561 RESID 137 (S): CA 57.841 57.841 58.647 -0.805 RESID 137 (S): CB 62.369 62.369 63.979 -1.610 RESID 137 (S): H 9.140 9.140 8.184 0.956 RESID 138 (G): N 114.534 114.534 111.554 2.980 RESID 138 (G): C 170.903 170.903 174.111 -3.208 RESID 138 (G): CA 44.197 44.197 46.097 -1.900 RESID 138 (G): H 10.549 10.549 8.435 2.114 RESID 139 (T): N 112.564 112.564 113.234 -0.670 RESID 139 (T): HA 4.538 4.538 4.558 -0.020 RESID 139 (T): C 168.086 168.086 172.551 -4.465 RESID 139 (T): CA 57.132 57.132 60.449 -3.317 RESID 139 (T): CB 68.854 68.854 72.278 -3.424 RESID 139 (T): H 8.504 8.504 7.594 0.910 RESID 140 (L): N 129.971 129.971 125.818 4.153 RESID 140 (L): HA 3.771 3.771 3.830 -0.059 RESID 140 (L): C 172.175 172.175 175.184 -3.009 RESID 140 (L): CA 51.335 51.335 53.223 -1.888 RESID 140 (L): CB 35.872 35.872 41.523 -5.651 RESID 140 (L): H 7.900 7.900 8.040 -0.140 RESID 141 (D): N 132.200 132.200 129.535 2.665 RESID 141 (D): HA 4.704 4.704 4.603 0.101 RESID 141 (D): C 172.137 172.137 176.168 -4.031 RESID 141 (D): CA 51.692 51.692 53.872 -2.180 RESID 141 (D): CB 38.561 38.561 40.398 -1.837 RESID 141 (D): H 9.101 9.101 8.613 0.488 RESID 142 (L): N 122.667 122.667 122.097 0.570 RESID 142 (L): HA 3.740 3.740 4.007 -0.267 RESID 142 (L): CA 53.747 53.747 57.537 -3.790 RESID 142 (L): CB 39.898 39.898 41.411 -1.513 RESID 142 (L): H 7.799 7.799 7.783 0.016 RESID 143 (D): N 112.789 112.789 114.367 -1.578 RESID 143 (D): HA 4.916 4.916 4.359 0.557 RESID 143 (D): C 173.547 173.547 176.399 -2.852 RESID 143 (D): CA 51.101 51.101 54.748 -3.647 RESID 143 (D): CB 37.298 37.298 40.428 -3.131 RESID 143 (D): H 8.473 8.473 8.165 0.308 RESID 144 (N): N 120.743 120.743 117.032 3.711 RESID 144 (N): HA 5.079 5.079 4.862 0.217 RESID 144 (N): C 171.278 171.278 173.287 -2.009 RESID 144 (N): CA 49.474 49.474 52.434 -2.960 RESID 144 (N): CB 38.179 38.179 40.019 -1.839 RESID 144 (N): H 7.867 7.867 7.763 0.104 RESID 145 (I): N 122.844 122.844 119.797 3.047 RESID 145 (I): HA 3.840 3.840 4.262 -0.422 RESID 145 (I): C 172.420 172.420 175.089 -2.669 RESID 145 (I): CA 57.861 57.861 59.489 -1.627 RESID 145 (I): CB 33.407 33.407 37.689 -4.282 RESID 145 (I): H 8.770 8.770 7.955 0.815 RESID 146 (D): N 125.428 125.428 126.685 -1.257 RESID 146 (D): HA 4.653 4.653 4.557 0.096 RESID 146 (D): C 172.931 172.931 176.049 -3.118 RESID 146 (D): CA 53.352 53.352 56.493 -3.141 RESID 146 (D): CB 43.912 43.912 43.164 0.748 RESID 146 (D): H 9.355 9.355 8.915 0.440 RESID 147 (S): N 108.442 108.442 110.295 -1.853 RESID 147 (S): HA 5.054 5.054 4.826 0.228 RESID 147 (S): C 169.957 169.957 172.570 -2.613 RESID 147 (S): CA 54.584 54.584 57.645 -3.061 RESID 147 (S): CB 62.518 62.518 65.868 -3.350 RESID 147 (S): H 7.927 7.927 7.694 0.233 RESID 148 (I): N 110.150 110.150 114.703 -4.553 RESID 148 (I): HA 5.649 5.649 4.986 0.663 RESID 148 (I): C 171.932 171.932 173.783 -1.851 RESID 148 (I): CA 56.622 56.622 59.734 -3.112 RESID 148 (I): CB 38.713 38.713 41.866 -3.153 RESID 148 (I): H 8.043 8.043 7.971 0.072 RESID 149 (H): N 118.612 118.612 120.297 -1.685 RESID 149 (H): HA 6.490 6.490 5.241 1.249 RESID 149 (H): C 174.287 174.287 173.640 0.647 RESID 149 (H): CA 51.902 51.902 55.132 -3.230 RESID 149 (H): CB 33.959 33.959 35.079 -1.120 RESID 149 (H): H 9.331 9.331 8.516 0.815 RESID 150 (F): N 117.037 117.037 121.916 -4.879 RESID 150 (F): HA 5.530 5.530 4.774 0.756 RESID 150 (F): C 172.808 172.808 173.613 -0.805 RESID 150 (F): CA 56.503 56.503 57.638 -1.135 RESID 150 (F): CB 39.280 39.280 41.027 -1.747 RESID 150 (F): H 8.788 8.788 8.084 0.704 RESID 151 (M): N 119.781 119.781 123.258 -3.477 RESID 151 (M): HA 4.664 4.664 4.214 0.450 RESID 151 (M): C 170.282 170.282 173.393 -3.111 RESID 151 (M): CA 52.146 52.146 54.022 -1.876 RESID 151 (M): CB 34.947 34.947 37.622 -2.675 RESID 151 (M): H 9.761 9.761 8.330 1.431 RESID 152 (Y): N 117.149 117.149 120.068 -2.919 RESID 152 (Y): HA 4.076 4.076 4.726 -0.650 RESID 152 (Y): C 171.554 171.554 174.571 -3.017 RESID 152 (Y): CA 55.345 55.345 57.734 -2.389 RESID 152 (Y): CB 36.904 36.904 39.573 -2.669 RESID 152 (Y): H 6.275 6.275 8.333 -2.058 RESID 153 (A): N 121.523 121.523 124.981 -3.458 RESID 153 (A): HA 4.163 4.163 4.505 -0.342 RESID 153 (A): C 173.777 173.777 175.734 -1.957 RESID 153 (A): CA 49.185 49.185 52.067 -2.882 RESID 153 (A): CB 19.965 19.965 20.698 -0.733 RESID 153 (A): H 10.019 10.019 8.347 1.672 RESID 154 (N): N 114.643 114.643 116.832 -2.189 RESID 154 (N): HA 5.184 5.184 4.902 0.282 RESID 154 (N): C 173.267 173.267 174.622 -1.355 RESID 154 (N): CA 49.915 49.915 53.010 -3.095 RESID 154 (N): CB 36.713 36.713 41.786 -5.073 RESID 154 (N): H 8.141 8.141 8.374 -0.233 RESID 156 (K): N 119.099 119.099 120.949 -1.850 RESID 156 (K): HA 4.738 4.738 4.111 0.627 RESID 156 (K): C 173.965 173.965 175.422 -1.457 RESID 156 (K): CA 53.872 53.872 56.758 -2.886 RESID 156 (K): CB 30.426 30.426 33.108 -2.682 RESID 156 (K): H 8.298 8.298 7.926 0.372 RESID 157 (S): N 115.584 115.584 113.883 1.701 RESID 157 (S): HA 5.055 5.055 3.894 1.161 RESID 157 (S): C 169.925 169.925 174.205 -4.280 RESID 157 (S): CA 55.617 55.617 58.174 -2.557 RESID 157 (S): CB 63.180 63.180 63.482 -0.302 RESID 157 (S): H 8.240 8.240 8.174 0.066 RESID 158 (G): N 108.219 108.219 109.423 -1.204 RESID 158 (G): C 168.322 168.322 171.523 -3.201 RESID 158 (G): CA 43.565 43.565 44.650 -1.085 RESID 158 (G): H 6.942 6.942 7.724 -0.782 RESID 159 (K): N 116.608 116.608 119.067 -2.459 RESID 159 (K): HA 5.521 5.521 5.371 0.150 RESID 159 (K): C 172.966 172.966 174.821 -1.855 RESID 159 (K): CA 53.141 53.141 54.799 -1.658 RESID 159 (K): CB 34.705 34.705 36.510 -1.805 RESID 159 (K): H 7.925 7.925 8.027 -0.102 RESID 160 (F): N 121.804 121.804 120.585 1.219 RESID 160 (F): HA 5.525 5.525 5.606 -0.081 RESID 160 (F): C 168.125 168.125 173.996 -5.871 RESID 160 (F): CA 53.315 53.315 56.489 -3.174 RESID 160 (F): CB 39.051 39.051 44.037 -4.986 RESID 160 (F): H 8.834 8.834 9.239 -0.405 RESID 161 (V): N 119.787 119.787 118.947 0.840 RESID 161 (V): HA 5.378 5.378 5.226 0.152 RESID 161 (V): C 170.736 170.736 173.997 -3.261 RESID 161 (V): CA 56.656 56.656 60.435 -3.779 RESID 161 (V): CB 31.937 31.937 35.780 -3.843 RESID 161 (V): H 9.277 9.277 8.973 0.304 RESID 162 (V): N 121.357 121.357 121.212 0.145 RESID 162 (V): HA 5.967 5.967 5.348 0.619 RESID 162 (V): C 170.928 170.928 173.286 -2.358 RESID 162 (V): CA 55.686 55.686 59.348 -3.662 RESID 162 (V): CB 33.842 33.842 35.947 -2.105 RESID 162 (V): H 8.453 8.453 9.052 -0.599 RESID 163 (D): N 119.088 119.088 120.381 -1.293 RESID 163 (D): HA 5.579 5.579 5.254 0.325 RESID 163 (D): C 172.563 172.563 174.962 -2.399 RESID 163 (D): CA 49.482 49.482 51.701 -2.219 RESID 163 (D): CB 42.463 42.463 44.889 -2.425 RESID 163 (D): H 9.233 9.233 7.701 1.532 RESID 164 (N): N 117.316 117.316 116.352 0.964 RESID 164 (N): HA 4.649 4.649 4.418 0.231 RESID 164 (N): C 170.940 170.940 174.293 -3.353 RESID 164 (N): CA 52.672 52.672 54.297 -1.625 RESID 164 (N): CB 35.395 35.395 36.878 -1.483 RESID 164 (N): H 9.864 9.864 8.993 0.871 RESID 165 (I): N 118.660 118.660 120.264 -1.604 RESID 165 (I): HA 5.439 5.439 4.418 1.021 RESID 165 (I): C 173.336 173.336 175.185 -1.849 RESID 165 (I): CA 59.155 59.155 62.281 -3.126 RESID 165 (I): CB 35.187 35.187 37.356 -2.170 RESID 165 (I): H 8.716 8.716 8.389 0.327 RESID 166 (K): N 127.896 127.896 125.408 2.488 RESID 166 (K): HA 5.178 5.178 5.003 0.175 RESID 166 (K): C 170.453 170.453 174.403 -3.950 RESID 166 (K): CA 52.524 52.524 53.932 -1.408 RESID 166 (K): CB 35.246 35.246 36.844 -1.598 RESID 166 (K): H 9.921 9.921 8.946 0.975 RESID 167 (L): N 120.747 120.747 120.124 0.623 RESID 167 (L): HA 4.836 4.836 4.333 0.503 RESID 167 (L): C 173.703 173.703 175.786 -2.083 RESID 167 (L): CA 50.579 50.579 53.651 -3.072 RESID 167 (L): CB 40.711 40.711 43.515 -2.804 RESID 167 (L): H 8.552 8.552 8.698 -0.146 RESID 168 (I): N 116.914 116.914 121.089 -4.175 RESID 168 (I): HA 4.989 4.989 4.792 0.197 RESID 168 (I): C 173.923 173.923 176.400 -2.477 RESID 168 (I): CA 57.376 57.376 58.365 -0.990 RESID 168 (I): CB 38.938 38.938 38.405 0.533 RESID 168 (I): H 8.523 8.523 8.822 -0.299 RESID 169 (G): N 114.527 114.527 114.255 0.272 RESID 169 (G): C 169.252 169.252 173.181 -3.929 RESID 169 (G): CA 42.925 42.925 43.779 -0.854 RESID 169 (G): H 8.942 8.942 8.916 0.026 RESID 170 (A): N 123.678 123.678 120.602 3.076 RESID 170 (A): HA 4.424 4.424 4.235 0.189 RESID 170 (A): C 174.985 174.985 176.946 -1.961 RESID 170 (A): CA 49.344 49.344 52.479 -3.135 RESID 170 (A): CB 17.087 17.087 19.331 -2.244 RESID 170 (A): H 8.321 8.321 8.336 -0.015 RESID 171 (L): N 122.139 122.139 122.379 -0.240 RESID 171 (L): HA 4.405 4.405 4.683 -0.278 RESID 171 (L): C 174.478 174.478 175.332 -0.854 RESID 171 (L): CA 52.634 52.634 55.075 -2.441 RESID 171 (L): CB 40.111 40.111 42.794 -2.683 RESID 171 (L): H 8.182 8.182 8.396 -0.214 N HA C CA CB H RESID 3 (S): 1.384 ----- -0.460 ----- ----- -0.659 RESID 6 (G): -1.603 ----- -2.353 -2.018 ----- -0.082 RESID 7 (E): -4.848 0.043 -2.763 -1.749 -2.096 0.194 RESID 8 (K): 3.115 -0.083 -2.638 -2.374 -2.891 -0.182 RESID 9 (M): 5.299 0.229 -2.546 -3.766 -4.824 0.365 RESID 10 (L): 6.914 0.019 -0.978 -1.963 -3.599 0.894 RESID 11 (D): -0.755 0.057 -2.908 -0.676 -3.263 0.147 RESID 12 (D): -0.686 0.007 -0.623 -1.505 -3.477 -0.482 RESID 13 (F): 2.734 0.046 -3.229 -0.101 -4.618 1.777 RESID 14 (E): -4.737 0.584 -2.428 -5.447 -4.627 -0.100 RESID 15 (G): 1.413 ----- -2.626 -2.836 ----- 0.233 RESID 16 (V): 0.491 0.088 -2.750 -2.479 -3.138 0.092 RESID 17 (L): -2.782 0.353 -2.162 -2.766 -2.761 -0.180 RESID 18 (N): 3.684 0.342 -2.300 -1.425 -1.207 1.189 RESID 19 (W): 0.253 -0.198 -2.054 -1.020 -4.819 -0.268 RESID 20 (G): 2.526 ----- -2.323 -3.672 ----- 0.714 RESID 21 (S): -6.796 0.649 -3.519 -2.282 -0.496 0.308 RESID 22 (Y): -3.666 0.265 -2.480 -3.081 -1.874 0.449 RESID 23 (S): -5.249 0.315 -3.890 -1.259 -3.631 0.270 RESID 24 (G): -4.370 ----- -5.370 -1.277 ----- -0.641 RESID 25 (E): -2.796 0.047 -4.112 -4.864 -4.125 0.383 RESID 26 (G): 1.657 ----- -1.865 -1.215 ----- 0.249 RESID 27 (A): 1.575 -0.055 -1.297 -0.994 -4.231 -0.344 RESID 28 (K): -2.490 0.181 -2.804 -4.379 -1.834 -0.198 RESID 29 (V): -7.320 0.359 -5.046 -2.696 -2.977 -0.254 RESID 30 (S): -0.217 0.209 -2.030 -3.364 -2.543 0.095 RESID 31 (T): -3.340 0.439 -2.171 -5.063 -1.613 -0.102 RESID 32 (K): -4.574 -0.073 -3.398 -0.892 -1.479 -0.649 RESID 33 (I): 2.316 0.261 -3.007 -1.981 -4.397 0.218 RESID 34 (V): -0.023 0.161 -1.728 -3.193 -0.876 0.074 RESID 35 (S): -0.086 0.011 ----- -0.495 -2.873 -0.172 RESID 36 (G): 1.296 ----- -3.447 -3.676 ----- 1.219 RESID 37 (K): 11.431 -0.861 -2.210 -2.701 -3.276 -0.099 RESID 38 (T): -2.037 -0.104 -1.865 -4.140 -2.128 -0.773 RESID 40 (N): 6.883 0.504 -1.262 -2.098 -2.951 2.080 RESID 41 (G): 4.809 ----- -5.563 -1.530 ----- 0.979 RESID 42 (M): 0.120 -0.287 -2.302 -2.716 -2.840 -0.827 RESID 43 (E): 2.176 -0.401 -1.417 -2.490 -3.910 0.379 RESID 44 (V): 6.264 -0.679 -1.512 -1.206 -6.177 -0.130 RESID 45 (S): -2.089 -0.533 -2.450 -2.658 -3.672 -0.121 RESID 46 (Y): -0.023 -0.260 -2.044 -3.563 -3.870 -0.740 RESID 47 (T): 0.657 0.500 -2.385 -3.012 -1.404 0.292 RESID 48 (G): 0.246 ----- -1.682 -0.793 ----- -0.016 RESID 49 (T): -3.109 0.397 -2.429 -2.305 -1.805 1.050 RESID 51 (D): -3.249 0.185 -3.975 -2.912 -3.241 0.232 RESID 52 (G): 0.118 ----- -3.165 -2.359 ----- -0.033 RESID 53 (Y): -2.765 -0.741 -4.183 -4.193 -0.634 -1.115 RESID 54 (W): -5.252 0.433 -3.920 -2.768 -1.367 -1.100 RESID 55 (G): 4.122 ----- -4.093 -1.706 ----- 0.804 RESID 56 (T): -3.448 1.086 -2.409 -4.310 -1.707 1.441 RESID 57 (V): -3.581 1.080 -4.761 -5.050 -2.111 0.934 RESID 58 (Y): 3.499 0.078 -1.763 -4.278 -6.374 0.659 RESID 59 (S): 3.060 -0.392 -3.272 -1.087 -3.695 -0.157 RESID 60 (L): -2.437 -0.464 -2.551 -3.212 -2.895 -0.817 RESID 61 (P): ----- 0.194 -3.183 -2.640 -2.788 ----- RESID 62 (D): -0.275 0.217 -1.105 -3.118 -3.339 -0.843 RESID 63 (G): 5.234 ----- -2.618 -0.784 ----- -0.022 RESID 64 (D): -5.687 0.688 -1.643 -3.455 -4.013 0.201 RESID 65 (W): 11.110 0.427 -2.048 -2.352 -0.679 2.532 RESID 66 (S): -4.670 -0.268 ----- 0.812 -0.841 0.354 RESID 70 (K): 1.141 -0.674 -4.668 -3.975 -1.321 0.652 RESID 71 (I): -1.948 1.045 -4.855 -4.469 -0.518 -0.655 RESID 72 (S): 3.803 0.984 -2.353 -3.607 -0.760 0.721 RESID 73 (F): -2.928 -0.116 -3.185 -1.542 -2.740 0.576 RESID 74 (D): -1.162 0.886 -0.844 -3.568 -0.282 0.769 RESID 75 (I): -3.725 0.774 -2.345 -1.767 -0.773 1.469 RESID 76 (K): -1.568 -0.544 -2.317 -1.091 -3.392 -0.924 RESID 77 (S): 3.058 -0.195 -1.947 -2.143 -2.242 0.400 RESID 78 (V): -6.026 0.123 -2.420 -0.993 -2.334 -0.556 RESID 79 (D): -1.285 0.366 -2.968 -4.744 -2.328 0.447 RESID 80 (G): 1.605 ----- -2.923 -2.158 ----- 0.457 RESID 81 (S): -1.152 0.014 -2.991 -1.895 -2.491 0.172 RESID 82 (A): 0.036 0.312 -4.206 -1.939 -1.557 -0.137 RESID 83 (N): -1.435 0.376 -4.138 -2.720 0.076 0.026 RESID 84 (E): 5.653 0.235 -3.584 -0.828 -2.761 -0.277 RESID 85 (I): 4.010 0.051 -1.448 -1.535 -1.403 0.427 RESID 86 (R): -2.649 0.815 -2.561 -1.075 -0.837 0.988 RESID 87 (F): 2.701 0.981 ----- -2.003 0.203 0.864 RESID 88 (M): 9.464 0.184 -3.515 -2.938 -0.215 0.508 RESID 89 (I): 1.194 -0.443 -2.790 -2.160 -3.664 -0.032 RESID 90 (A): -0.321 0.566 -0.759 -3.193 -2.705 -0.434 RESID 91 (E): -2.727 0.154 -2.826 -2.767 -2.000 -0.301 RESID 92 (K): -1.574 -0.183 -1.749 -1.423 -3.182 -0.164 RESID 93 (S): 0.371 -0.371 -0.639 -3.491 -2.281 -0.609 RESID 94 (I): 0.995 0.113 -2.572 -1.626 -2.158 0.477 RESID 95 (N): -1.993 0.237 -2.240 -3.567 -1.847 0.006 RESID 96 (G): 0.065 ----- -3.907 -2.047 ----- -0.319 RESID 97 (V): -1.470 0.222 -3.247 -3.075 -1.523 0.322 RESID 98 (G): 6.419 ----- -3.979 -3.794 ----- 0.102 RESID 99 (D): 1.532 -0.346 -2.708 -2.494 -4.949 1.244 RESID 100 (G): 1.811 ----- -6.398 -4.240 ----- -0.302 RESID 101 (E): 0.274 0.327 -1.773 -1.346 -0.126 -0.121 RESID 102 (H): 5.162 0.219 1.347 -1.811 1.263 0.822 RESID 103 (W): -1.020 -0.355 -1.666 -1.111 -3.391 0.116 RESID 104 (V): -4.211 0.731 -1.648 -2.143 0.464 1.001 RESID 105 (Y): -2.675 -0.027 -4.393 -1.176 1.385 0.122 RESID 106 (S): 8.672 0.510 -2.749 -1.081 -3.098 -1.190 RESID 107 (I): -4.957 0.212 -1.638 -3.678 -1.974 0.424 RESID 108 (T): 1.179 0.470 -1.787 -1.768 -2.483 0.622 RESID 109 (P): ----- -0.380 -3.794 -2.788 -3.635 ----- RESID 110 (D): 4.938 0.104 -3.306 -3.052 -3.764 0.464 RESID 111 (S): -1.318 0.053 ----- -2.272 -2.564 -0.208 RESID 112 (S): 1.817 0.356 -2.963 -3.102 -2.247 0.221 RESID 113 (W): -1.845 -0.093 -2.308 0.100 -1.676 -0.235 RESID 114 (K): -1.905 0.098 -3.003 -1.486 -2.010 0.689 RESID 115 (T): 0.296 0.554 -2.854 -3.217 -1.191 0.000 RESID 116 (I): 3.212 0.128 -4.080 -4.575 -2.580 0.681 RESID 117 (E): -3.721 0.423 -2.216 -3.785 0.375 -0.124 RESID 118 (I): 0.699 -0.090 -2.690 -2.798 -1.448 1.754 RESID 119 (P): ----- -0.216 -1.692 -2.238 -3.514 ----- RESID 120 (F): 7.579 0.850 -1.621 -0.194 -2.170 0.562 RESID 121 (S): -6.239 0.305 -2.627 -3.388 -1.944 0.166 RESID 122 (S): 0.975 0.505 -0.973 -2.662 -2.006 0.655 RESID 123 (F): 5.003 -0.109 0.178 2.433 -2.703 0.498 RESID 124 (R): 0.216 0.371 -2.035 -2.504 -3.189 0.158 RESID 125 (R): 4.488 -0.727 -1.740 -0.778 -2.590 0.556 RESID 126 (R): -1.033 -0.198 -1.187 -1.248 -1.057 -0.358 RESID 127 (L): -1.727 0.270 -2.007 -3.621 -0.189 0.415 RESID 128 (D): -1.288 0.021 -3.173 -2.437 -4.703 0.842 RESID 129 (Y): -0.184 -0.304 -3.358 -1.087 -1.651 -0.499 RESID 130 (Q): -1.986 -0.076 -2.696 -2.375 -1.630 -1.670 RESID 132 (P): ----- 0.061 -1.213 -2.139 -2.896 ----- RESID 133 (G): -4.016 ----- -2.522 -1.162 ----- -0.229 RESID 134 (Q): -2.686 0.167 -1.992 -2.214 -4.307 -0.214 RESID 135 (D): -1.200 -0.207 -2.463 -2.390 -4.792 0.391 RESID 136 (M): -2.501 -0.542 -2.091 -1.904 -2.659 -0.691 RESID 137 (S): 4.267 -0.046 -1.561 -0.805 -1.610 0.956 RESID 138 (G): 2.980 ----- -3.208 -1.900 ----- 2.114 RESID 139 (T): -0.670 -0.020 -4.465 -3.317 -3.424 0.910 RESID 140 (L): 4.153 -0.059 -3.009 -1.888 -5.651 -0.140 RESID 141 (D): 2.665 0.101 -4.031 -2.180 -1.837 0.488 RESID 142 (L): 0.570 -0.267 ----- -3.790 -1.513 0.016 RESID 143 (D): -1.578 0.557 -2.852 -3.647 -3.131 0.308 RESID 144 (N): 3.711 0.217 -2.009 -2.960 -1.839 0.104 RESID 145 (I): 3.047 -0.422 -2.669 -1.627 -4.282 0.815 RESID 146 (D): -1.257 0.096 -3.118 -3.141 0.748 0.440 RESID 147 (S): -1.853 0.228 -2.613 -3.061 -3.350 0.233 RESID 148 (I): -4.553 0.663 -1.851 -3.112 -3.153 0.072 RESID 149 (H): -1.685 1.249 0.647 -3.230 -1.120 0.815 RESID 150 (F): -4.879 0.756 -0.805 -1.135 -1.747 0.704 RESID 151 (M): -3.477 0.450 -3.111 -1.876 -2.675 1.431 RESID 152 (Y): -2.919 -0.650 -3.017 -2.389 -2.669 -2.058 RESID 153 (A): -3.458 -0.342 -1.957 -2.882 -0.733 1.672 RESID 154 (N): -2.189 0.282 -1.355 -3.095 -5.073 -0.233 RESID 156 (K): -1.850 0.627 -1.457 -2.886 -2.682 0.372 RESID 157 (S): 1.701 1.161 -4.280 -2.557 -0.302 0.066 RESID 158 (G): -1.204 ----- -3.201 -1.085 ----- -0.782 RESID 159 (K): -2.459 0.150 -1.855 -1.658 -1.805 -0.102 RESID 160 (F): 1.219 -0.081 -5.871 -3.174 -4.986 -0.405 RESID 161 (V): 0.840 0.152 -3.261 -3.779 -3.843 0.304 RESID 162 (V): 0.145 0.619 -2.358 -3.662 -2.105 -0.599 RESID 163 (D): -1.293 0.325 -2.399 -2.219 -2.425 1.532 RESID 164 (N): 0.964 0.231 -3.353 -1.625 -1.483 0.871 RESID 165 (I): -1.604 1.021 -1.849 -3.126 -2.170 0.327 RESID 166 (K): 2.488 0.175 -3.950 -1.408 -1.598 0.975 RESID 167 (L): 0.623 0.503 -2.083 -3.072 -2.804 -0.146 RESID 168 (I): -4.175 0.197 -2.477 -0.990 0.533 -0.299 RESID 169 (G): 0.272 ----- -3.929 -0.854 ----- 0.026 RESID 170 (A): 3.076 0.189 -1.961 -3.135 -2.244 -0.015 RESID 171 (L): -0.240 -0.278 -0.854 -2.441 -2.683 -0.214 DATA CS_STAT_INFO N RMS: 3.517 ppm Count: 157 Average Difference: 0.017 +/- 3.528 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 179 Average Difference: -0.132 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 2.849 ppm Count: 156 Average Difference: 2.596 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 2.694 ppm Count: 160 Average Difference: 2.407 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 2.790 ppm Count: 141 Average Difference: 2.363 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 157 Average Difference: -0.211 +/- 0.702 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 125.705 -6.657 RESID 2 (A): HA 4.284 4.284 4.835 -0.551 RESID 2 (A): C 174.144 174.144 175.728 -1.584 RESID 2 (A): CA 48.383 48.383 52.328 -3.945 RESID 2 (A): CB 19.829 19.829 20.813 -0.984 RESID 2 (A): H 9.577 9.577 8.421 1.156 RESID 3 (S): N 114.278 114.278 116.232 -1.954 RESID 3 (S): C 173.040 173.040 173.448 -0.408 RESID 3 (S): H 8.152 8.152 8.589 -0.437 RESID 6 (G): N 112.362 112.362 114.358 -1.996 RESID 6 (G): C 170.686 170.686 173.535 -2.849 RESID 6 (G): CA 43.313 43.313 45.775 -2.462 RESID 6 (G): H 8.750 8.750 8.995 -0.245 RESID 7 (E): N 117.722 117.722 120.115 -2.393 RESID 7 (E): HA 5.429 5.429 4.898 0.531 RESID 7 (E): C 172.744 172.744 173.643 -0.899 RESID 7 (E): CA 52.248 52.248 55.212 -2.963 RESID 7 (E): CB 31.170 31.170 32.635 -1.465 RESID 7 (E): H 8.078 8.078 7.959 0.119 RESID 8 (K): N 122.832 122.832 127.351 -4.519 RESID 8 (K): HA 4.539 4.539 4.612 -0.073 RESID 8 (K): C 171.963 171.963 174.235 -2.272 RESID 8 (K): CA 52.565 52.565 54.843 -2.278 RESID 8 (K): CB 33.185 33.185 36.006 -2.821 RESID 8 (K): H 8.434 8.434 8.558 -0.124 RESID 9 (M): N 128.562 128.562 124.910 3.652 RESID 9 (M): HA 4.536 4.536 4.737 -0.201 RESID 9 (M): C 172.911 172.911 175.573 -2.662 RESID 9 (M): CA 53.012 53.012 56.273 -3.261 RESID 9 (M): CB 28.376 28.376 33.769 -5.393 RESID 9 (M): H 8.984 8.984 8.841 0.143 RESID 10 (L): N 129.881 129.881 121.950 7.931 RESID 10 (L): HA 4.664 4.664 4.673 -0.009 RESID 10 (L): C 174.887 174.887 177.141 -2.254 RESID 10 (L): CA 53.213 53.213 55.374 -2.161 RESID 10 (L): CB 40.399 40.399 43.703 -3.304 RESID 10 (L): H 9.751 9.751 8.824 0.927 RESID 11 (D): N 115.516 115.516 119.828 -4.312 RESID 11 (D): HA 4.723 4.723 5.050 -0.327 RESID 11 (D): C 170.836 170.836 175.038 -4.202 RESID 11 (D): CA 53.583 53.583 54.270 -0.687 RESID 11 (D): CB 40.219 40.219 43.658 -3.439 RESID 11 (D): H 8.110 8.110 7.746 0.364 RESID 12 (D): N 124.144 124.144 123.112 1.032 RESID 12 (D): HA 4.851 4.851 4.863 -0.012 RESID 12 (D): C 175.055 175.055 176.994 -1.939 RESID 12 (D): CA 50.310 50.310 54.969 -4.659 RESID 12 (D): CB 38.195 38.195 41.528 -3.333 RESID 12 (D): H 8.053 8.053 8.940 -0.887 RESID 13 (F): N 117.584 117.584 114.475 3.109 RESID 13 (F): HA 4.272 4.272 4.335 -0.063 RESID 13 (F): C 171.960 171.960 175.307 -3.347 RESID 13 (F): CA 58.913 58.913 58.891 0.022 RESID 13 (F): CB 32.175 32.175 37.384 -5.209 RESID 13 (F): H 9.327 9.327 8.555 0.772 RESID 14 (E): N 113.122 113.122 119.103 -5.981 RESID 14 (E): HA 5.049 5.049 4.264 0.785 RESID 14 (E): C 175.300 175.300 177.156 -1.856 RESID 14 (E): CA 51.981 51.981 57.098 -5.117 RESID 14 (E): CB 24.994 24.994 29.462 -4.468 RESID 14 (E): H 8.165 8.165 8.343 -0.178 RESID 15 (G): N 110.108 110.108 108.867 1.241 RESID 15 (G): C 171.609 171.609 174.198 -2.589 RESID 15 (G): CA 41.854 41.854 44.917 -3.063 RESID 15 (G): H 8.117 8.117 7.870 0.247 RESID 16 (V): N 121.792 121.792 120.382 1.410 RESID 16 (V): HA 4.271 4.271 4.056 0.215 RESID 16 (V): C 173.203 173.203 175.462 -2.259 RESID 16 (V): CA 59.283 59.283 62.071 -2.788 RESID 16 (V): CB 30.201 30.201 32.760 -2.559 RESID 16 (V): H 8.190 8.190 7.973 0.217 RESID 17 (L): N 124.682 124.682 125.009 -0.327 RESID 17 (L): HA 4.898 4.898 4.376 0.522 RESID 17 (L): C 174.685 174.685 177.086 -2.401 RESID 17 (L): CA 52.798 52.798 55.504 -2.706 RESID 17 (L): CB 39.136 39.136 42.175 -3.039 RESID 17 (L): H 8.500 8.500 8.465 0.035 RESID 18 (N): N 127.589 127.589 124.164 3.425 RESID 18 (N): HA 5.147 5.147 4.329 0.818 RESID 18 (N): C 171.583 171.583 173.572 -1.989 RESID 18 (N): CA 50.977 50.977 51.931 -0.954 RESID 18 (N): CB 37.143 37.143 36.802 0.341 RESID 18 (N): H 9.956 9.956 8.291 1.665 RESID 19 (W): N 119.913 119.913 118.381 1.532 RESID 19 (W): HA 5.058 5.058 4.827 0.231 RESID 19 (W): C 174.918 174.918 176.995 -2.077 RESID 19 (W): CA 55.376 55.376 55.879 -0.503 RESID 19 (W): CB 27.400 27.400 31.746 -4.346 RESID 19 (W): H 7.057 7.057 7.194 -0.137 RESID 20 (G): N 112.934 112.934 109.239 3.695 RESID 20 (G): C 171.436 171.436 173.103 -1.667 RESID 20 (G): CA 40.940 40.940 45.539 -4.599 RESID 20 (G): H 9.622 9.622 8.984 0.638 RESID 21 (S): N 114.752 114.752 116.937 -2.185 RESID 21 (S): HA 5.686 5.686 5.314 0.372 RESID 21 (S): C 170.314 170.314 173.401 -3.087 RESID 21 (S): CA 55.911 55.911 57.454 -1.543 RESID 21 (S): CB 64.070 64.070 66.103 -2.033 RESID 21 (S): H 8.899 8.899 8.612 0.287 RESID 22 (Y): N 118.001 118.001 121.490 -3.489 RESID 22 (Y): HA 5.300 5.300 4.959 0.341 RESID 22 (Y): C 170.760 170.760 172.729 -1.969 RESID 22 (Y): CA 53.650 53.650 57.361 -3.711 RESID 22 (Y): CB 37.824 37.824 40.064 -2.240 RESID 22 (Y): H 8.807 8.807 8.693 0.114 RESID 23 (S): N 109.826 109.826 114.636 -4.810 RESID 23 (S): HA 4.912 4.912 4.953 -0.041 RESID 23 (S): C 169.918 169.918 172.976 -3.058 RESID 23 (S): CA 55.664 55.664 57.556 -1.892 RESID 23 (S): CB 62.361 62.361 67.087 -4.726 RESID 23 (S): H 8.435 8.435 8.440 -0.005 RESID 24 (G): N 103.788 103.788 106.633 -2.845 RESID 24 (G): C 170.240 170.240 173.306 -3.066 RESID 24 (G): CA 42.767 42.767 44.598 -1.831 RESID 24 (G): H 7.339 7.339 8.325 -0.986 RESID 25 (E): N 116.420 116.420 121.211 -4.791 RESID 25 (E): HA 4.109 4.109 3.809 0.300 RESID 25 (E): C 173.683 173.683 176.539 -2.856 RESID 25 (E): CA 53.687 53.687 57.397 -3.710 RESID 25 (E): CB 25.146 25.146 28.257 -3.111 RESID 25 (E): H 8.962 8.962 9.085 -0.123 RESID 26 (G): N 106.660 106.660 101.881 4.779 RESID 26 (G): C 171.638 171.638 173.317 -1.679 RESID 26 (G): CA 43.173 43.173 44.454 -1.281 RESID 26 (G): H 8.483 8.483 8.504 -0.021 RESID 27 (A): N 123.407 123.407 122.412 0.995 RESID 27 (A): HA 4.647 4.647 4.532 0.115 RESID 27 (A): C 174.232 174.232 175.674 -1.442 RESID 27 (A): CA 49.563 49.563 51.641 -2.078 RESID 27 (A): CB 17.538 17.538 20.962 -3.424 RESID 27 (A): H 7.182 7.182 7.457 -0.275 RESID 28 (K): N 117.590 117.590 118.857 -1.267 RESID 28 (K): HA 4.892 4.892 4.625 0.267 RESID 28 (K): C 171.365 171.365 174.632 -3.267 RESID 28 (K): CA 52.419 52.419 55.852 -3.433 RESID 28 (K): CB 34.544 34.544 36.310 -1.766 RESID 28 (K): H 8.650 8.650 8.484 0.166 RESID 29 (V): N 118.148 118.148 120.960 -2.812 RESID 29 (V): HA 5.241 5.241 4.724 0.517 RESID 29 (V): C 169.809 169.809 174.874 -5.065 RESID 29 (V): CA 57.083 57.083 60.459 -3.376 RESID 29 (V): CB 31.475 31.475 33.575 -2.100 RESID 29 (V): H 8.327 8.327 8.472 -0.145 RESID 30 (S): N 120.964 120.964 122.357 -1.393 RESID 30 (S): HA 4.993 4.993 4.914 0.079 RESID 30 (S): C 170.354 170.354 173.185 -2.831 RESID 30 (S): CA 54.438 54.438 58.032 -3.594 RESID 30 (S): CB 63.262 63.262 66.115 -2.853 RESID 30 (S): H 8.797 8.797 8.543 0.254 RESID 31 (T): N 112.970 112.970 116.063 -3.093 RESID 31 (T): HA 5.618 5.618 5.289 0.329 RESID 31 (T): C 171.857 171.857 173.865 -2.008 RESID 31 (T): CA 56.212 56.212 60.427 -4.215 RESID 31 (T): CB 69.719 69.719 71.406 -1.687 RESID 31 (T): H 8.384 8.384 8.443 -0.059 RESID 32 (K): N 119.710 119.710 123.903 -4.193 RESID 32 (K): HA 4.726 4.726 4.837 -0.111 RESID 32 (K): C 171.734 171.734 175.229 -3.495 RESID 32 (K): CA 52.973 52.973 53.547 -0.574 RESID 32 (K): CB 34.094 34.094 36.044 -1.950 RESID 32 (K): H 8.530 8.530 9.138 -0.608 RESID 33 (I): N 124.276 124.276 120.771 3.505 RESID 33 (I): HA 4.974 4.974 4.905 0.069 RESID 33 (I): C 173.578 173.578 176.298 -2.720 RESID 33 (I): CA 57.439 57.439 60.285 -2.846 RESID 33 (I): CB 33.463 33.463 39.661 -6.198 RESID 33 (I): H 8.669 8.669 8.407 0.262 RESID 34 (V): N 121.698 121.698 121.636 0.062 RESID 34 (V): HA 4.867 4.867 4.732 0.135 RESID 34 (V): C 172.702 172.702 174.488 -1.786 RESID 34 (V): CA 56.659 56.659 59.952 -3.293 RESID 34 (V): CB 33.909 33.909 34.799 -0.890 RESID 34 (V): H 8.463 8.463 9.047 -0.584 RESID 35 (S): N 115.704 115.704 114.997 0.707 RESID 35 (S): HA 4.590 4.590 4.823 -0.233 RESID 35 (S): CA 58.345 58.345 57.219 1.126 RESID 35 (S): CB 60.619 60.619 64.343 -3.724 RESID 35 (S): H 8.271 8.271 8.418 -0.147 RESID 36 (G): N 113.970 113.970 110.552 3.418 RESID 36 (G): C 170.257 170.257 173.021 -2.764 RESID 36 (G): CA 40.698 40.698 45.105 -4.407 RESID 36 (G): H 9.267 9.267 8.264 1.003 RESID 37 (K): N 129.227 129.227 118.748 10.479 RESID 37 (K): HA 3.355 3.355 3.825 -0.470 RESID 37 (K): C 174.912 174.912 176.647 -1.735 RESID 37 (K): CA 55.555 55.555 57.526 -1.970 RESID 37 (K): CB 29.409 29.409 32.556 -3.147 RESID 37 (K): H 8.484 8.484 8.128 0.356 RESID 38 (T): N 109.924 109.924 112.890 -2.966 RESID 38 (T): HA 4.398 4.398 4.378 0.020 RESID 38 (T): C 171.818 171.818 174.713 -2.895 RESID 38 (T): CA 57.223 57.223 60.369 -3.146 RESID 38 (T): CB 67.805 67.805 69.285 -1.480 RESID 38 (T): H 7.549 7.549 7.408 0.141 RESID 40 (N): N 129.674 129.674 122.910 6.764 RESID 40 (N): HA 5.523 5.523 4.809 0.714 RESID 40 (N): C 173.717 173.717 175.360 -1.643 RESID 40 (N): CA 50.322 50.322 52.720 -2.398 RESID 40 (N): CB 38.188 38.188 39.452 -1.264 RESID 40 (N): H 10.958 10.958 8.906 2.052 RESID 41 (G): N 111.261 111.261 104.531 6.730 RESID 41 (G): C 166.652 166.652 172.657 -6.005 RESID 41 (G): CA 41.711 41.711 43.763 -2.052 RESID 41 (G): H 9.674 9.674 8.454 1.220 RESID 42 (M): N 119.165 119.165 121.338 -2.173 RESID 42 (M): HA 4.849 4.849 5.308 -0.459 RESID 42 (M): C 171.154 171.154 174.120 -2.966 RESID 42 (M): CA 51.503 51.503 52.890 -1.387 RESID 42 (M): CB 33.293 33.293 35.598 -2.305 RESID 42 (M): H 7.550 7.550 8.514 -0.964 RESID 43 (E): N 128.221 128.221 128.647 -0.426 RESID 43 (E): HA 4.866 4.866 4.770 0.096 RESID 43 (E): C 172.612 172.612 174.464 -1.852 RESID 43 (E): CA 51.679 51.679 55.351 -3.672 RESID 43 (E): CB 30.396 30.396 32.251 -1.855 RESID 43 (E): H 9.355 9.355 8.958 0.397 RESID 44 (V): N 131.011 131.011 126.883 4.128 RESID 44 (V): HA 4.362 4.362 4.906 -0.544 RESID 44 (V): C 171.752 171.752 173.437 -1.685 RESID 44 (V): CA 58.335 58.335 59.377 -1.042 RESID 44 (V): CB 28.950 28.950 34.855 -5.905 RESID 44 (V): H 9.002 9.002 8.836 0.166 RESID 45 (S): N 120.764 120.764 123.593 -2.829 RESID 45 (S): HA 4.975 4.975 5.204 -0.229 RESID 45 (S): C 170.500 170.500 172.781 -2.281 RESID 45 (S): CA 53.547 53.547 56.148 -2.601 RESID 45 (S): CB 61.650 61.650 64.597 -2.947 RESID 45 (S): H 8.511 8.511 8.605 -0.094 RESID 46 (Y): N 123.478 123.478 125.456 -1.978 RESID 46 (Y): HA 5.275 5.275 5.507 -0.232 RESID 46 (Y): C 171.644 171.644 174.082 -2.438 RESID 46 (Y): CA 52.235 52.235 55.313 -3.078 RESID 46 (Y): CB 37.465 37.465 41.613 -4.148 RESID 46 (Y): H 8.511 8.511 9.220 -0.709 RESID 47 (T): N 118.641 118.641 119.928 -1.287 RESID 47 (T): HA 4.793 4.793 4.216 0.577 RESID 47 (T): C 171.614 171.614 174.202 -2.588 RESID 47 (T): CA 58.267 58.267 61.764 -3.497 RESID 47 (T): CB 68.820 68.820 69.905 -1.085 RESID 47 (T): H 8.935 8.935 8.147 0.788 RESID 48 (G): N 112.467 112.467 111.935 0.532 RESID 48 (G): C 170.521 170.521 172.412 -1.891 RESID 48 (G): CA 42.076 42.076 42.621 -0.545 RESID 48 (G): H 7.723 7.723 7.516 0.207 RESID 49 (T): N 106.823 106.823 112.378 -5.555 RESID 49 (T): HA 4.913 4.913 4.397 0.516 RESID 49 (T): C 172.529 172.529 175.630 -3.101 RESID 49 (T): CA 57.385 57.385 59.893 -2.508 RESID 49 (T): CB 69.609 69.609 70.468 -0.858 RESID 49 (T): H 8.019 8.019 7.116 0.903 RESID 51 (D): N 118.095 118.095 120.704 -2.609 RESID 51 (D): HA 5.004 5.004 4.875 0.129 RESID 51 (D): C 172.913 172.913 176.326 -3.413 RESID 51 (D): CA 52.245 52.245 54.834 -2.589 RESID 51 (D): CB 38.770 38.770 42.888 -4.118 RESID 51 (D): H 8.613 8.613 8.036 0.577 RESID 52 (G): N 107.075 107.075 108.522 -1.447 RESID 52 (G): C 169.748 169.748 173.036 -3.288 RESID 52 (G): CA 42.906 42.906 45.171 -2.265 RESID 52 (G): H 7.651 7.651 7.642 0.009 RESID 53 (Y): N 112.556 112.556 115.177 -2.621 RESID 53 (Y): HA 3.621 3.621 4.519 -0.898 RESID 53 (Y): C 169.219 169.219 173.146 -3.927 RESID 53 (Y): CA 52.106 52.106 56.346 -4.240 RESID 53 (Y): CB 39.030 39.030 39.956 -0.926 RESID 53 (Y): H 6.918 6.918 7.959 -1.041 RESID 54 (W): N 112.748 112.748 117.461 -4.713 RESID 54 (W): HA 5.379 5.379 5.393 -0.014 RESID 54 (W): C 171.085 171.085 175.345 -4.260 RESID 54 (W): CA 52.260 52.260 55.080 -2.820 RESID 54 (W): CB 29.975 29.975 31.552 -1.577 RESID 54 (W): H 6.406 6.406 7.703 -1.297 RESID 55 (G): N 108.552 108.552 105.699 2.853 RESID 55 (G): C 168.023 168.023 171.641 -3.618 RESID 55 (G): CA 43.448 43.448 45.365 -1.917 RESID 55 (G): H 8.689 8.689 7.860 0.829 RESID 56 (T): N 113.376 113.376 114.939 -1.563 RESID 56 (T): HA 5.868 5.868 4.602 1.266 RESID 56 (T): C 170.376 170.376 173.279 -2.903 RESID 56 (T): CA 57.238 57.238 61.620 -4.382 RESID 56 (T): CB 69.053 69.053 72.141 -3.088 RESID 56 (T): H 9.518 9.518 8.125 1.393 RESID 57 (V): N 123.361 123.361 124.880 -1.519 RESID 57 (V): HA 5.453 5.453 4.064 1.389 RESID 57 (V): C 169.082 169.082 174.100 -5.018 RESID 57 (V): CA 56.049 56.049 61.730 -5.681 RESID 57 (V): CB 33.347 33.347 34.099 -0.752 RESID 57 (V): H 8.956 8.956 8.581 0.375 RESID 58 (Y): N 131.224 131.224 127.998 3.226 RESID 58 (Y): HA 4.576 4.576 5.261 -0.685 RESID 58 (Y): C 172.050 172.050 173.334 -1.284 RESID 58 (Y): CA 51.582 51.582 56.042 -4.460 RESID 58 (Y): CB 34.961 34.961 41.611 -6.650 RESID 58 (Y): H 8.641 8.641 8.886 -0.245 RESID 59 (S): N 123.126 123.126 123.454 -0.328 RESID 59 (S): HA 4.304 4.304 4.925 -0.621 RESID 59 (S): C 170.891 170.891 173.975 -3.084 RESID 59 (S): CA 55.452 55.452 56.385 -0.933 RESID 59 (S): CB 60.048 60.048 64.234 -4.186 RESID 59 (S): H 8.217 8.217 8.927 -0.710 RESID 60 (L): N 126.809 126.809 130.140 -3.331 RESID 60 (L): HA 4.253 4.253 4.981 -0.728 RESID 60 (L): C 173.994 173.994 175.722 -1.728 RESID 60 (L): CA 50.050 50.050 53.176 -3.126 RESID 60 (L): CB 39.357 39.357 42.172 -2.814 RESID 60 (L): H 7.838 7.838 8.305 -0.467 RESID 61 (P): HA 4.573 4.573 4.319 0.254 RESID 61 (P): C 173.514 173.514 176.811 -3.297 RESID 61 (P): CA 61.252 61.252 64.351 -3.099 RESID 61 (P): CB 29.315 29.315 32.184 -2.869 RESID 62 (D): N 115.943 115.943 115.429 0.514 RESID 62 (D): HA 4.839 4.839 4.648 0.191 RESID 62 (D): C 172.949 172.949 175.260 -2.311 RESID 62 (D): CA 50.706 50.706 53.878 -3.172 RESID 62 (D): CB 40.031 40.031 42.656 -2.625 RESID 62 (D): H 7.018 7.018 7.869 -0.851 RESID 63 (G): N 112.680 112.680 107.602 5.078 RESID 63 (G): C 170.273 170.273 173.631 -3.358 RESID 63 (G): CA 43.001 43.001 44.392 -1.391 RESID 63 (G): H 8.417 8.417 8.165 0.252 RESID 64 (D): N 115.221 115.221 119.446 -4.225 RESID 64 (D): HA 5.293 5.293 4.548 0.745 RESID 64 (D): C 174.354 174.354 176.251 -1.897 RESID 64 (D): CA 50.267 50.267 52.105 -1.837 RESID 64 (D): CB 37.340 37.340 38.467 -1.127 RESID 64 (D): H 7.766 7.766 8.370 -0.604 RESID 65 (W): N 130.747 130.747 119.456 11.291 RESID 65 (W): HA 5.431 5.431 4.842 0.589 RESID 65 (W): C 173.930 173.930 177.976 -4.046 RESID 65 (W): CA 52.044 52.044 56.918 -4.874 RESID 65 (W): CB 26.607 26.607 27.476 -0.869 RESID 65 (W): H 9.687 9.687 7.450 2.237 RESID 66 (S): N 114.151 114.151 114.998 -0.847 RESID 66 (S): HA 4.041 4.041 4.205 -0.164 RESID 66 (S): CA 59.812 59.812 60.418 -0.606 RESID 66 (S): CB 60.892 60.892 62.854 -1.962 RESID 66 (S): H 8.568 8.568 8.140 0.428 RESID 70 (K): N 117.090 117.090 115.962 1.128 RESID 70 (K): HA 4.398 4.398 4.796 -0.398 RESID 70 (K): C 170.030 170.030 174.341 -4.311 RESID 70 (K): CA 50.859 50.859 54.975 -4.117 RESID 70 (K): CB 34.956 34.956 37.260 -2.304 RESID 70 (K): H 8.308 8.308 7.911 0.397 RESID 71 (I): N 118.764 118.764 120.072 -1.308 RESID 71 (I): HA 5.214 5.214 4.794 0.420 RESID 71 (I): C 169.396 169.396 173.893 -4.497 RESID 71 (I): CA 55.333 55.333 58.862 -3.530 RESID 71 (I): CB 39.646 39.646 41.622 -1.976 RESID 71 (I): H 7.816 7.816 8.819 -1.003 RESID 72 (S): N 120.952 120.952 118.799 2.153 RESID 72 (S): HA 5.852 5.852 5.250 0.602 RESID 72 (S): C 170.208 170.208 173.036 -2.828 RESID 72 (S): CA 52.457 52.457 56.301 -3.844 RESID 72 (S): CB 64.125 64.125 65.113 -0.988 RESID 72 (S): H 9.237 9.237 8.780 0.457 RESID 73 (F): N 117.161 117.161 120.719 -3.558 RESID 73 (F): HA 5.371 5.371 5.678 -0.307 RESID 73 (F): C 170.381 170.381 173.611 -3.230 RESID 73 (F): CA 53.797 53.797 54.892 -1.095 RESID 73 (F): CB 38.572 38.572 41.466 -2.894 RESID 73 (F): H 8.093 8.093 8.669 -0.576 RESID 74 (D): N 120.210 120.210 120.614 -0.404 RESID 74 (D): HA 6.154 6.154 5.213 0.941 RESID 74 (D): C 173.653 173.653 175.074 -1.421 RESID 74 (D): CA 50.896 50.896 54.135 -3.239 RESID 74 (D): CB 41.487 41.487 43.327 -1.840 RESID 74 (D): H 8.993 8.993 8.768 0.225 RESID 75 (I): N 121.051 121.051 121.058 -0.007 RESID 75 (I): HA 6.253 6.253 4.883 1.370 RESID 75 (I): C 171.229 171.229 173.070 -1.841 RESID 75 (I): CA 57.521 57.521 60.819 -3.298 RESID 75 (I): CB 41.521 41.521 41.456 0.065 RESID 75 (I): H 9.681 9.681 8.192 1.489 RESID 76 (K): N 124.693 124.693 127.566 -2.873 RESID 76 (K): HA 4.831 4.831 4.784 0.047 RESID 76 (K): C 172.283 172.283 174.980 -2.697 RESID 76 (K): CA 53.402 53.402 54.793 -1.391 RESID 76 (K): CB 32.722 32.722 36.524 -3.802 RESID 76 (K): H 8.454 8.454 8.090 0.364 RESID 77 (S): N 118.916 118.916 121.269 -2.353 RESID 77 (S): HA 4.816 4.816 4.469 0.347 RESID 77 (S): C 172.741 172.741 174.175 -1.434 RESID 77 (S): CA 55.341 55.341 59.731 -4.390 RESID 77 (S): CB 61.792 61.792 63.535 -1.743 RESID 77 (S): H 9.236 9.236 8.879 0.357 RESID 78 (V): N 120.723 120.723 124.291 -3.568 RESID 78 (V): HA 4.334 4.334 4.300 0.034 RESID 78 (V): C 172.941 172.941 175.474 -2.533 RESID 78 (V): CA 59.795 59.795 61.687 -1.892 RESID 78 (V): CB 30.268 30.268 32.562 -2.294 RESID 78 (V): H 8.132 8.132 8.179 -0.047 RESID 79 (D): N 119.240 119.240 118.889 0.351 RESID 79 (D): HA 4.741 4.741 4.763 -0.022 RESID 79 (D): C 174.199 174.199 174.985 -0.786 RESID 79 (D): CA 51.112 51.112 54.667 -3.555 RESID 79 (D): CB 39.073 39.073 42.525 -3.452 RESID 79 (D): H 8.190 8.190 7.710 0.480 RESID 80 (G): N 108.323 108.323 111.249 -2.926 RESID 80 (G): C 171.858 171.858 172.871 -1.013 RESID 80 (G): CA 43.103 43.103 45.668 -2.565 RESID 80 (G): H 8.275 8.275 8.078 0.197 RESID 81 (S): N 116.291 116.291 114.603 1.688 RESID 81 (S): HA 4.588 4.588 4.650 -0.062 RESID 81 (S): C 171.588 171.588 174.533 -2.945 RESID 81 (S): CA 55.552 55.552 57.858 -2.306 RESID 81 (S): CB 61.910 61.910 66.216 -4.306 RESID 81 (S): H 8.201 8.201 8.366 -0.165 RESID 82 (A): N 128.019 128.019 125.343 2.676 RESID 82 (A): HA 4.962 4.962 4.355 0.607 RESID 82 (A): C 173.332 173.332 176.324 -2.992 RESID 82 (A): CA 49.079 49.079 52.048 -2.969 RESID 82 (A): CB 16.570 16.570 17.484 -0.914 RESID 82 (A): H 8.613 8.613 8.588 0.025 RESID 83 (N): N 119.651 119.651 118.553 1.098 RESID 83 (N): HA 5.062 5.062 4.996 0.066 RESID 83 (N): C 170.848 170.848 174.301 -3.453 RESID 83 (N): CA 50.760 50.760 51.856 -1.096 RESID 83 (N): CB 38.789 38.789 40.672 -1.883 RESID 83 (N): H 8.153 8.153 7.848 0.305 RESID 84 (E): N 127.150 127.150 120.196 6.954 RESID 84 (E): HA 4.712 4.712 4.385 0.327 RESID 84 (E): C 171.647 171.647 175.795 -4.148 RESID 84 (E): CA 54.772 54.772 56.604 -1.832 RESID 84 (E): CB 28.701 28.701 30.676 -1.975 RESID 84 (E): H 8.122 8.122 8.446 -0.324 RESID 85 (I): N 117.590 117.590 114.263 3.327 RESID 85 (I): HA 4.633 4.633 4.625 0.008 RESID 85 (I): C 171.902 171.902 174.279 -2.377 RESID 85 (I): CA 58.031 58.031 59.489 -1.458 RESID 85 (I): CB 40.252 40.252 41.541 -1.288 RESID 85 (I): H 8.910 8.910 8.676 0.234 RESID 86 (R): N 116.697 116.697 117.797 -1.100 RESID 86 (R): HA 5.396 5.396 5.384 0.012 RESID 86 (R): C 171.787 171.787 175.170 -3.383 RESID 86 (R): CA 53.115 53.115 54.076 -0.961 RESID 86 (R): CB 32.062 32.062 34.569 -2.507 RESID 86 (R): H 9.149 9.149 8.504 0.645 RESID 87 (F): N 123.607 123.607 118.844 4.763 RESID 87 (F): HA 5.488 5.488 5.305 0.183 RESID 87 (F): CA 53.817 53.817 56.627 -2.810 RESID 87 (F): CB 40.112 40.112 43.934 -3.822 RESID 87 (F): H 9.235 9.235 9.245 -0.010 RESID 88 (M): N 129.893 129.893 121.096 8.797 RESID 88 (M): HA 5.836 5.836 5.584 0.252 RESID 88 (M): C 170.768 170.768 174.206 -3.438 RESID 88 (M): CA 51.118 51.118 54.104 -2.986 RESID 88 (M): CB 37.224 37.224 37.246 -0.022 RESID 88 (M): H 8.868 8.868 8.973 -0.105 RESID 89 (I): N 124.630 124.630 124.019 0.611 RESID 89 (I): HA 4.538 4.538 5.051 -0.513 RESID 89 (I): C 171.047 171.047 173.838 -2.791 RESID 89 (I): CA 57.971 57.971 59.836 -1.865 RESID 89 (I): CB 38.920 38.920 42.330 -3.409 RESID 89 (I): H 9.258 9.258 9.249 0.009 RESID 90 (A): N 128.743 128.743 128.975 -0.232 RESID 90 (A): HA 5.666 5.666 5.340 0.326 RESID 90 (A): C 176.041 176.041 176.966 -0.925 RESID 90 (A): CA 46.821 46.821 49.777 -2.956 RESID 90 (A): CB 18.331 18.331 21.006 -2.675 RESID 90 (A): H 8.749 8.749 9.033 -0.284 RESID 91 (E): N 121.616 121.616 125.182 -3.566 RESID 91 (E): HA 4.718 4.718 4.418 0.300 RESID 91 (E): C 174.217 174.217 177.093 -2.876 RESID 91 (E): CA 53.143 53.143 56.801 -3.658 RESID 91 (E): CB 29.847 29.847 31.216 -1.369 RESID 91 (E): H 8.749 8.749 8.742 0.007 RESID 92 (K): N 117.975 117.975 119.335 -1.360 RESID 92 (K): HA 4.369 4.369 4.504 -0.135 RESID 92 (K): C 174.743 174.743 176.877 -2.134 RESID 92 (K): CA 54.360 54.360 55.050 -0.690 RESID 92 (K): CB 30.656 30.656 33.148 -2.492 RESID 92 (K): H 8.014 8.014 8.169 -0.155 RESID 93 (S): N 115.092 115.092 116.174 -1.082 RESID 93 (S): HA 4.215 4.215 4.523 -0.308 RESID 93 (S): C 174.964 174.964 175.732 -0.768 RESID 93 (S): CA 53.874 53.874 58.286 -4.412 RESID 93 (S): CB 61.736 61.736 63.882 -2.146 RESID 93 (S): H 8.083 8.083 8.746 -0.663 RESID 94 (I): N 121.880 121.880 120.661 1.219 RESID 94 (I): HA 4.386 4.386 4.247 0.139 RESID 94 (I): C 174.020 174.020 176.702 -2.682 RESID 94 (I): CA 60.345 60.345 62.347 -2.002 RESID 94 (I): CB 36.001 36.001 38.286 -2.285 RESID 94 (I): H 9.150 9.150 8.319 0.831 RESID 95 (N): N 117.349 117.349 119.651 -2.302 RESID 95 (N): HA 5.055 5.055 4.765 0.290 RESID 95 (N): C 173.659 173.659 175.908 -2.249 RESID 95 (N): CA 49.387 49.387 53.251 -3.864 RESID 95 (N): CB 36.666 36.666 38.256 -1.590 RESID 95 (N): H 8.163 8.163 8.158 0.005 RESID 96 (G): N 106.957 106.957 106.872 0.085 RESID 96 (G): C 170.704 170.704 174.481 -3.777 RESID 96 (G): CA 43.319 43.319 45.313 -1.994 RESID 96 (G): H 7.530 7.530 7.845 -0.315 RESID 97 (V): N 119.393 119.393 120.676 -1.283 RESID 97 (V): HA 4.354 4.354 4.244 0.110 RESID 97 (V): C 173.622 173.622 177.103 -3.481 RESID 97 (V): CA 59.142 59.142 62.134 -2.992 RESID 97 (V): CB 30.771 30.771 32.296 -1.525 RESID 97 (V): H 7.650 7.650 7.450 0.200 RESID 98 (G): N 115.075 115.075 108.437 6.638 RESID 98 (G): C 170.065 170.065 173.889 -3.824 RESID 98 (G): CA 42.739 42.739 45.930 -3.191 RESID 98 (G): H 8.712 8.712 8.595 0.117 RESID 99 (D): N 119.064 119.064 118.468 0.596 RESID 99 (D): HA 4.675 4.675 4.828 -0.153 RESID 99 (D): C 172.502 172.502 175.299 -2.797 RESID 99 (D): CA 50.581 50.581 53.204 -2.623 RESID 99 (D): CB 39.195 39.195 44.104 -4.909 RESID 99 (D): H 8.746 8.746 7.505 1.241 RESID 100 (G): N 109.333 109.333 107.928 1.405 RESID 100 (G): C 167.638 167.638 174.238 -6.600 RESID 100 (G): CA 40.109 40.109 44.132 -4.023 RESID 100 (G): H 8.285 8.285 8.675 -0.390 RESID 101 (E): N 120.835 120.835 120.288 0.547 RESID 101 (E): HA 4.727 4.727 4.287 0.440 RESID 101 (E): C 173.652 173.652 175.632 -1.980 RESID 101 (E): CA 55.449 55.449 57.164 -1.715 RESID 101 (E): CB 31.014 31.014 30.827 0.187 RESID 101 (E): H 8.339 8.339 8.194 0.145 RESID 102 (H): N 126.597 126.597 121.101 5.496 RESID 102 (H): HA 5.406 5.406 5.236 0.170 RESID 102 (H): C 174.479 174.479 173.631 0.848 RESID 102 (H): CA 52.912 52.912 54.303 -1.391 RESID 102 (H): CB 33.756 33.756 32.446 1.310 RESID 102 (H): H 10.029 10.029 8.589 1.440 RESID 103 (W): N 125.616 125.616 125.953 -0.337 RESID 103 (W): HA 5.031 5.031 5.466 -0.435 RESID 103 (W): C 173.236 173.236 174.751 -1.515 RESID 103 (W): CA 54.833 54.833 55.996 -1.163 RESID 103 (W): CB 29.190 29.190 32.905 -3.715 RESID 103 (W): H 9.242 9.242 8.671 0.571 RESID 104 (V): N 114.086 114.086 114.105 -0.019 RESID 104 (V): HA 6.133 6.133 5.491 0.642 RESID 104 (V): C 173.194 173.194 173.312 -0.118 RESID 104 (V): CA 57.329 57.329 59.463 -2.134 RESID 104 (V): CB 35.443 35.443 36.094 -0.651 RESID 104 (V): H 10.273 10.273 9.528 0.745 RESID 105 (Y): N 123.278 123.278 123.196 0.082 RESID 105 (Y): HA 4.660 4.660 4.791 -0.131 RESID 105 (Y): C 172.030 172.030 173.233 -1.203 RESID 105 (Y): CA 56.722 56.722 57.289 -0.567 RESID 105 (Y): CB 40.973 40.973 41.519 -0.546 RESID 105 (Y): H 9.219 9.219 8.584 0.635 RESID 106 (S): N 123.619 123.619 122.019 1.600 RESID 106 (S): HA 5.226 5.226 5.339 -0.113 RESID 106 (S): C 170.291 170.291 172.707 -2.416 RESID 106 (S): CA 56.800 56.800 56.805 -0.005 RESID 106 (S): CB 61.265 61.265 64.720 -3.455 RESID 106 (S): H 7.768 7.768 8.327 -0.559 RESID 107 (I): N 120.192 120.192 120.129 0.063 RESID 107 (I): HA 4.759 4.759 4.564 0.195 RESID 107 (I): C 171.471 171.471 173.792 -2.321 RESID 107 (I): CA 57.011 57.011 58.835 -1.824 RESID 107 (I): CB 39.759 39.759 41.580 -1.821 RESID 107 (I): H 8.942 8.942 8.806 0.136 RESID 108 (T): N 118.723 118.723 113.104 5.619 RESID 108 (T): HA 5.017 5.017 4.672 0.345 RESID 108 (T): C 170.359 170.359 173.263 -2.904 RESID 108 (T): CA 56.686 56.686 59.242 -2.556 RESID 108 (T): CB 67.488 67.488 68.291 -0.803 RESID 108 (T): H 8.718 8.718 8.160 0.558 RESID 109 (P): HA 4.410 4.410 4.272 0.138 RESID 109 (P): C 171.443 171.443 175.764 -4.321 RESID 109 (P): CA 59.824 59.824 63.014 -3.191 RESID 109 (P): CB 29.978 29.978 32.141 -2.163 RESID 110 (D): N 122.785 122.785 117.583 5.202 RESID 110 (D): HA 5.148 5.148 4.785 0.363 RESID 110 (D): C 174.113 174.113 176.333 -2.220 RESID 110 (D): CA 50.056 50.056 52.472 -2.416 RESID 110 (D): CB 40.689 40.689 43.221 -2.532 RESID 110 (D): H 9.061 9.061 8.110 0.951 RESID 111 (S): N 112.595 112.595 113.349 -0.754 RESID 111 (S): HA 4.432 4.432 4.745 -0.313 RESID 111 (S): CA 58.333 58.333 58.872 -0.539 RESID 111 (S): CB 61.046 61.046 64.579 -3.534 RESID 111 (S): H 8.435 8.435 8.433 0.002 RESID 112 (S): N 116.615 116.615 117.628 -1.013 RESID 112 (S): HA 4.862 4.862 4.489 0.373 RESID 112 (S): C 170.519 170.519 173.849 -3.330 RESID 112 (S): CA 54.017 54.017 59.932 -5.915 RESID 112 (S): CB 62.948 62.948 64.058 -1.110 RESID 112 (S): H 8.035 8.035 7.978 0.057 RESID 113 (W): N 120.576 120.576 118.898 1.678 RESID 113 (W): HA 4.554 4.554 4.638 -0.084 RESID 113 (W): C 174.599 174.599 174.788 -0.189 RESID 113 (W): CA 56.882 56.882 57.228 -0.346 RESID 113 (W): CB 27.360 27.360 31.975 -4.615 RESID 113 (W): H 8.318 8.318 7.241 1.077 RESID 114 (K): N 123.372 123.372 122.401 0.971 RESID 114 (K): HA 4.894 4.894 4.227 0.667 RESID 114 (K): C 172.772 172.772 175.680 -2.908 RESID 114 (K): CA 52.948 52.948 57.118 -4.170 RESID 114 (K): CB 34.250 34.250 31.250 3.000 RESID 114 (K): H 8.782 8.782 7.135 1.647 RESID 115 (T): N 120.929 120.929 120.632 0.297 RESID 115 (T): HA 5.226 5.226 4.865 0.361 RESID 115 (T): C 171.778 171.778 172.916 -1.138 RESID 115 (T): CA 59.671 59.671 61.670 -1.999 RESID 115 (T): CB 66.938 66.938 71.798 -4.860 RESID 115 (T): H 8.689 8.689 8.172 0.517 RESID 116 (I): N 131.929 131.929 123.217 8.712 RESID 116 (I): HA 4.184 4.184 4.537 -0.353 RESID 116 (I): C 171.012 171.012 173.372 -2.360 RESID 116 (I): CA 56.357 56.357 58.731 -2.374 RESID 116 (I): CB 34.331 34.331 41.592 -7.261 RESID 116 (I): H 9.470 9.470 8.876 0.594 RESID 117 (E): N 124.514 124.514 124.830 -0.316 RESID 117 (E): HA 4.870 4.870 4.962 -0.092 RESID 117 (E): C 173.332 173.332 175.360 -2.028 RESID 117 (E): CA 51.798 51.798 54.450 -2.651 RESID 117 (E): CB 29.693 29.693 31.585 -1.892 RESID 117 (E): H 8.089 8.089 8.316 -0.227 RESID 118 (I): N 125.005 125.005 120.908 4.097 RESID 118 (I): HA 4.423 4.423 4.483 -0.060 RESID 118 (I): C 171.765 171.765 172.967 -1.202 RESID 118 (I): CA 55.640 55.640 58.291 -2.651 RESID 118 (I): CB 37.429 37.429 41.489 -4.059 RESID 118 (I): H 9.322 9.322 8.827 0.495 RESID 119 (P): HA 4.837 4.837 4.719 0.118 RESID 119 (P): C 176.780 176.780 178.179 -1.399 RESID 119 (P): CA 59.404 59.404 61.481 -2.078 RESID 119 (P): CB 29.065 29.065 32.369 -3.304 RESID 120 (F): N 124.627 124.627 117.081 7.546 RESID 120 (F): HA 4.994 4.994 4.173 0.821 RESID 120 (F): C 175.402 175.402 176.058 -0.656 RESID 120 (F): CA 59.272 59.272 60.145 -0.873 RESID 120 (F): CB 35.245 35.245 37.833 -2.588 RESID 120 (F): H 8.160 8.160 8.271 -0.111 RESID 121 (S): N 110.551 110.551 112.541 -1.990 RESID 121 (S): HA 4.647 4.647 4.282 0.365 RESID 121 (S): C 173.187 173.187 175.005 -1.818 RESID 121 (S): CA 57.359 57.359 59.148 -1.789 RESID 121 (S): CB 60.639 60.639 63.039 -2.400 RESID 121 (S): H 8.367 8.367 7.762 0.605 RESID 122 (S): N 117.166 117.166 116.090 1.076 RESID 122 (S): HA 4.946 4.946 4.177 0.769 RESID 122 (S): C 172.296 172.296 174.023 -1.727 RESID 122 (S): CA 57.525 57.525 58.844 -1.319 RESID 122 (S): CB 61.716 61.716 63.293 -1.577 RESID 122 (S): H 8.537 8.537 7.412 1.125 RESID 123 (F): N 119.840 119.840 120.428 -0.588 RESID 123 (F): HA 4.647 4.647 4.593 0.054 RESID 123 (F): C 173.527 173.527 175.651 -2.124 RESID 123 (F): CA 58.778 58.778 59.819 -1.040 RESID 123 (F): CB 38.547 38.547 39.630 -1.083 RESID 123 (F): H 7.807 7.807 7.463 0.344 RESID 124 (R): N 120.098 120.098 121.985 -1.887 RESID 124 (R): HA 5.341 5.341 5.017 0.324 RESID 124 (R): C 172.631 172.631 175.182 -2.551 RESID 124 (R): CA 51.325 51.325 53.595 -2.270 RESID 124 (R): CB 30.721 30.721 34.395 -3.675 RESID 124 (R): H 9.297 9.297 9.167 0.130 RESID 125 (R): N 126.739 126.739 122.462 4.277 RESID 125 (R): HA 2.962 2.962 4.016 -1.054 RESID 125 (R): C 174.319 174.319 175.876 -1.557 RESID 125 (R): CA 55.036 55.036 56.320 -1.284 RESID 125 (R): CB 27.348 27.348 30.428 -3.080 RESID 125 (R): H 8.611 8.611 8.632 -0.021 RESID 126 (R): N 126.556 126.556 126.508 0.048 RESID 126 (R): HA 3.964 3.964 4.253 -0.289 RESID 126 (R): C 174.021 174.021 175.019 -0.998 RESID 126 (R): CA 55.538 55.538 56.432 -0.894 RESID 126 (R): CB 29.739 29.739 29.852 -0.113 RESID 126 (R): H 7.917 7.917 8.084 -0.167 RESID 127 (L): N 124.550 124.550 126.288 -1.738 RESID 127 (L): HA 4.654 4.654 4.540 0.114 RESID 127 (L): C 175.775 175.775 177.706 -1.931 RESID 127 (L): CA 53.208 53.208 55.150 -1.942 RESID 127 (L): CB 41.378 41.378 42.633 -1.255 RESID 127 (L): H 8.817 8.817 8.475 0.342 RESID 128 (D): N 116.209 116.209 119.625 -3.416 RESID 128 (D): HA 4.549 4.549 4.510 0.039 RESID 128 (D): C 172.491 172.491 174.819 -2.328 RESID 128 (D): CA 52.492 52.492 55.331 -2.838 RESID 128 (D): CB 36.582 36.582 41.078 -4.496 RESID 128 (D): H 9.072 9.072 8.170 0.902 RESID 129 (Y): N 119.329 119.329 117.691 1.638 RESID 129 (Y): HA 4.353 4.353 4.619 -0.266 RESID 129 (Y): C 169.992 169.992 173.239 -3.247 RESID 129 (Y): CA 56.345 56.345 57.039 -0.695 RESID 129 (Y): CB 38.447 38.447 40.633 -2.186 RESID 129 (Y): H 7.002 7.002 7.521 -0.519 RESID 130 (Q): N 121.469 121.469 124.059 -2.590 RESID 130 (Q): HA 3.909 3.909 4.187 -0.278 RESID 130 (Q): C 170.223 170.223 172.918 -2.695 RESID 130 (Q): CA 49.789 49.789 52.213 -2.424 RESID 130 (Q): CB 29.625 29.625 31.175 -1.550 RESID 130 (Q): H 6.288 6.288 7.898 -1.610 RESID 132 (P): HA 4.410 4.410 4.283 0.127 RESID 132 (P): C 175.720 175.720 177.234 -1.514 RESID 132 (P): CA 62.073 62.073 64.361 -2.288 RESID 132 (P): CB 29.115 29.115 31.910 -2.795 RESID 133 (G): N 104.558 104.558 108.071 -3.513 RESID 133 (G): C 171.229 171.229 173.610 -2.381 RESID 133 (G): CA 42.515 42.515 43.781 -1.266 RESID 133 (G): H 8.298 8.298 8.641 -0.343 RESID 134 (Q): N 116.684 116.684 119.384 -2.700 RESID 134 (Q): HA 4.367 4.367 4.112 0.255 RESID 134 (Q): C 172.815 172.815 175.710 -2.895 RESID 134 (Q): CA 53.804 53.804 55.070 -1.266 RESID 134 (Q): CB 24.866 24.866 28.745 -3.879 RESID 134 (Q): H 7.273 7.273 7.411 -0.138 RESID 135 (D): N 118.688 118.688 119.111 -0.423 RESID 135 (D): HA 4.362 4.362 4.466 -0.104 RESID 135 (D): C 174.301 174.301 176.270 -1.969 RESID 135 (D): CA 51.810 51.810 53.986 -2.176 RESID 135 (D): CB 36.904 36.904 40.244 -3.340 RESID 135 (D): H 8.844 8.844 8.510 0.334 RESID 136 (M): N 114.721 114.721 115.925 -1.204 RESID 136 (M): HA 4.035 4.035 4.129 -0.094 RESID 136 (M): C 174.252 174.252 176.428 -2.176 RESID 136 (M): CA 54.461 54.461 57.231 -2.770 RESID 136 (M): CB 29.439 29.439 31.796 -2.357 RESID 136 (M): H 7.585 7.585 8.213 -0.628 RESID 137 (S): N 118.130 118.130 114.417 3.713 RESID 137 (S): HA 4.392 4.392 4.470 -0.078 RESID 137 (S): C 174.811 174.811 176.157 -1.346 RESID 137 (S): CA 57.841 57.841 59.527 -1.686 RESID 137 (S): CB 62.369 62.369 64.313 -1.944 RESID 137 (S): H 9.140 9.140 7.950 1.190 RESID 138 (G): N 114.534 114.534 111.347 3.187 RESID 138 (G): C 170.903 170.903 174.621 -3.718 RESID 138 (G): CA 44.197 44.197 45.938 -1.741 RESID 138 (G): H 10.549 10.549 8.683 1.866 RESID 139 (T): N 112.564 112.564 116.684 -4.120 RESID 139 (T): HA 4.538 4.538 4.619 -0.081 RESID 139 (T): C 168.086 168.086 173.358 -5.272 RESID 139 (T): CA 57.132 57.132 61.169 -4.037 RESID 139 (T): CB 68.854 68.854 71.496 -2.642 RESID 139 (T): H 8.504 8.504 7.742 0.762 RESID 140 (L): N 129.971 129.971 125.636 4.335 RESID 140 (L): HA 3.771 3.771 3.975 -0.204 RESID 140 (L): C 172.175 172.175 175.475 -3.300 RESID 140 (L): CA 51.335 51.335 53.744 -2.409 RESID 140 (L): CB 35.872 35.872 41.397 -5.525 RESID 140 (L): H 7.900 7.900 8.050 -0.150 RESID 141 (D): N 132.200 132.200 129.376 2.824 RESID 141 (D): HA 4.704 4.704 4.714 -0.010 RESID 141 (D): C 172.137 172.137 175.563 -3.426 RESID 141 (D): CA 51.692 51.692 53.009 -1.317 RESID 141 (D): CB 38.561 38.561 41.550 -2.989 RESID 141 (D): H 9.101 9.101 8.426 0.675 RESID 142 (L): N 122.667 122.667 125.468 -2.801 RESID 142 (L): HA 3.740 3.740 4.265 -0.525 RESID 142 (L): CA 53.747 53.747 53.611 0.136 RESID 142 (L): CB 39.898 39.898 39.249 0.648 RESID 142 (L): H 7.799 7.799 8.619 -0.820 RESID 143 (D): N 112.789 112.789 118.733 -5.944 RESID 143 (D): HA 4.916 4.916 4.480 0.436 RESID 143 (D): C 173.547 173.547 176.070 -2.523 RESID 143 (D): CA 51.101 51.101 54.969 -3.868 RESID 143 (D): CB 37.298 37.298 42.289 -4.991 RESID 143 (D): H 8.473 8.473 7.830 0.643 RESID 144 (N): N 120.743 120.743 118.279 2.464 RESID 144 (N): HA 5.079 5.079 4.926 0.153 RESID 144 (N): C 171.278 171.278 173.326 -2.048 RESID 144 (N): CA 49.474 49.474 52.558 -3.084 RESID 144 (N): CB 38.179 38.179 40.350 -2.171 RESID 144 (N): H 7.867 7.867 7.691 0.176 RESID 145 (I): N 122.844 122.844 122.845 -0.001 RESID 145 (I): HA 3.840 3.840 4.424 -0.584 RESID 145 (I): C 172.420 172.420 174.442 -2.022 RESID 145 (I): CA 57.861 57.861 58.708 -0.847 RESID 145 (I): CB 33.407 33.407 40.801 -7.394 RESID 145 (I): H 8.770 8.770 8.253 0.517 RESID 146 (D): N 125.428 125.428 124.424 1.004 RESID 146 (D): HA 4.653 4.653 4.724 -0.071 RESID 146 (D): C 172.931 172.931 175.829 -2.898 RESID 146 (D): CA 53.352 53.352 55.691 -2.340 RESID 146 (D): CB 43.912 43.912 43.839 0.073 RESID 146 (D): H 9.355 9.355 8.969 0.386 RESID 147 (S): N 108.442 108.442 111.015 -2.573 RESID 147 (S): HA 5.054 5.054 5.307 -0.253 RESID 147 (S): C 169.957 169.957 172.711 -2.754 RESID 147 (S): CA 54.584 54.584 57.471 -2.888 RESID 147 (S): CB 62.518 62.518 66.726 -4.208 RESID 147 (S): H 7.927 7.927 7.689 0.238 RESID 148 (I): N 110.150 110.150 116.274 -6.124 RESID 148 (I): HA 5.649 5.649 5.157 0.492 RESID 148 (I): C 171.932 171.932 174.603 -2.671 RESID 148 (I): CA 56.622 56.622 59.784 -3.162 RESID 148 (I): CB 38.713 38.713 40.960 -2.247 RESID 148 (I): H 8.043 8.043 8.895 -0.852 RESID 149 (H): N 118.612 118.612 120.977 -2.365 RESID 149 (H): HA 6.490 6.490 5.467 1.023 RESID 149 (H): C 174.287 174.287 174.072 0.215 RESID 149 (H): CA 51.902 51.902 54.375 -2.473 RESID 149 (H): CB 33.959 33.959 35.292 -1.333 RESID 149 (H): H 9.331 9.331 8.756 0.575 RESID 150 (F): N 117.037 117.037 119.671 -2.634 RESID 150 (F): HA 5.530 5.530 4.491 1.039 RESID 150 (F): C 172.808 172.808 174.364 -1.556 RESID 150 (F): CA 56.503 56.503 57.453 -0.950 RESID 150 (F): CB 39.280 39.280 40.597 -1.317 RESID 150 (F): H 8.788 8.788 8.171 0.617 RESID 151 (M): N 119.781 119.781 117.931 1.850 RESID 151 (M): HA 4.664 4.664 4.483 0.181 RESID 151 (M): C 170.282 170.282 173.260 -2.978 RESID 151 (M): CA 52.146 52.146 54.056 -1.910 RESID 151 (M): CB 34.947 34.947 37.239 -2.292 RESID 151 (M): H 9.761 9.761 8.249 1.512 RESID 152 (Y): N 117.149 117.149 119.119 -1.970 RESID 152 (Y): HA 4.076 4.076 4.622 -0.546 RESID 152 (Y): C 171.554 171.554 174.871 -3.317 RESID 152 (Y): CA 55.345 55.345 58.004 -2.659 RESID 152 (Y): CB 36.904 36.904 40.399 -3.495 RESID 152 (Y): H 6.275 6.275 8.203 -1.928 RESID 153 (A): N 121.523 121.523 123.773 -2.250 RESID 153 (A): HA 4.163 4.163 4.560 -0.397 RESID 153 (A): C 173.777 173.777 175.728 -1.951 RESID 153 (A): CA 49.185 49.185 51.755 -2.570 RESID 153 (A): CB 19.965 19.965 20.281 -0.316 RESID 153 (A): H 10.019 10.019 8.837 1.182 RESID 154 (N): N 114.643 114.643 116.596 -1.953 RESID 154 (N): HA 5.184 5.184 4.898 0.286 RESID 154 (N): C 173.267 173.267 175.119 -1.852 RESID 154 (N): CA 49.915 49.915 52.816 -2.901 RESID 154 (N): CB 36.713 36.713 41.148 -4.435 RESID 154 (N): H 8.141 8.141 8.248 -0.107 RESID 156 (K): N 119.099 119.099 120.989 -1.890 RESID 156 (K): HA 4.738 4.738 4.155 0.583 RESID 156 (K): C 173.965 173.965 176.079 -2.114 RESID 156 (K): CA 53.872 53.872 56.598 -2.726 RESID 156 (K): CB 30.426 30.426 33.641 -3.215 RESID 156 (K): H 8.298 8.298 7.829 0.469 RESID 157 (S): N 115.584 115.584 114.135 1.449 RESID 157 (S): HA 5.055 5.055 3.505 1.550 RESID 157 (S): C 169.925 169.925 173.512 -3.587 RESID 157 (S): CA 55.617 55.617 58.289 -2.672 RESID 157 (S): CB 63.180 63.180 64.355 -1.175 RESID 157 (S): H 8.240 8.240 8.271 -0.031 RESID 158 (G): N 108.219 108.219 106.156 2.063 RESID 158 (G): C 168.322 168.322 171.646 -3.324 RESID 158 (G): CA 43.565 43.565 45.501 -1.935 RESID 158 (G): H 6.942 6.942 7.523 -0.581 RESID 159 (K): N 116.608 116.608 120.174 -3.566 RESID 159 (K): HA 5.521 5.521 5.598 -0.077 RESID 159 (K): C 172.966 172.966 175.175 -2.209 RESID 159 (K): CA 53.141 53.141 54.773 -1.632 RESID 159 (K): CB 34.705 34.705 36.669 -1.964 RESID 159 (K): H 7.925 7.925 8.553 -0.628 RESID 160 (F): N 121.804 121.804 117.987 3.817 RESID 160 (F): HA 5.525 5.525 4.975 0.550 RESID 160 (F): C 168.125 168.125 173.031 -4.906 RESID 160 (F): CA 53.315 53.315 56.935 -3.620 RESID 160 (F): CB 39.051 39.051 41.493 -2.442 RESID 160 (F): H 8.834 8.834 8.653 0.181 RESID 161 (V): N 119.787 119.787 119.459 0.328 RESID 161 (V): HA 5.378 5.378 4.988 0.390 RESID 161 (V): C 170.736 170.736 175.265 -4.529 RESID 161 (V): CA 56.656 56.656 61.025 -4.369 RESID 161 (V): CB 31.937 31.937 33.474 -1.537 RESID 161 (V): H 9.277 9.277 8.754 0.523 RESID 162 (V): N 121.357 121.357 123.518 -2.161 RESID 162 (V): HA 5.967 5.967 4.994 0.973 RESID 162 (V): C 170.928 170.928 174.415 -3.487 RESID 162 (V): CA 55.686 55.686 59.823 -4.137 RESID 162 (V): CB 33.842 33.842 35.059 -1.218 RESID 162 (V): H 8.453 8.453 8.755 -0.302 RESID 163 (D): N 119.088 119.088 123.052 -3.964 RESID 163 (D): HA 5.579 5.579 4.542 1.037 RESID 163 (D): C 172.563 172.563 174.441 -1.878 RESID 163 (D): CA 49.482 49.482 53.224 -3.742 RESID 163 (D): CB 42.463 42.463 44.726 -2.263 RESID 163 (D): H 9.233 9.233 8.240 0.993 RESID 164 (N): N 117.316 117.316 118.104 -0.788 RESID 164 (N): HA 4.649 4.649 4.585 0.064 RESID 164 (N): C 170.940 170.940 174.987 -4.047 RESID 164 (N): CA 52.672 52.672 54.204 -1.532 RESID 164 (N): CB 35.395 35.395 37.852 -2.457 RESID 164 (N): H 9.864 9.864 8.941 0.923 RESID 165 (I): N 118.660 118.660 121.138 -2.478 RESID 165 (I): HA 5.439 5.439 4.486 0.953 RESID 165 (I): C 173.336 173.336 175.417 -2.081 RESID 165 (I): CA 59.155 59.155 62.352 -3.197 RESID 165 (I): CB 35.187 35.187 37.508 -2.321 RESID 165 (I): H 8.716 8.716 8.673 0.043 RESID 166 (K): N 127.896 127.896 126.195 1.701 RESID 166 (K): HA 5.178 5.178 5.122 0.056 RESID 166 (K): C 170.453 170.453 174.925 -4.472 RESID 166 (K): CA 52.524 52.524 53.990 -1.466 RESID 166 (K): CB 35.246 35.246 36.308 -1.062 RESID 166 (K): H 9.921 9.921 9.000 0.921 RESID 167 (L): N 120.747 120.747 121.595 -0.848 RESID 167 (L): HA 4.836 4.836 4.922 -0.086 RESID 167 (L): C 173.703 173.703 175.745 -2.042 RESID 167 (L): CA 50.579 50.579 53.278 -2.699 RESID 167 (L): CB 40.711 40.711 42.737 -2.026 RESID 167 (L): H 8.552 8.552 8.675 -0.123 RESID 168 (I): N 116.914 116.914 120.637 -3.723 RESID 168 (I): HA 4.989 4.989 4.805 0.184 RESID 168 (I): C 173.923 173.923 175.345 -1.422 RESID 168 (I): CA 57.376 57.376 59.801 -2.425 RESID 168 (I): CB 38.938 38.938 41.646 -2.708 RESID 168 (I): H 8.523 8.523 8.962 -0.439 RESID 169 (G): N 114.527 114.527 113.623 0.904 RESID 169 (G): C 169.252 169.252 172.638 -3.386 RESID 169 (G): CA 42.925 42.925 44.492 -1.567 RESID 169 (G): H 8.942 8.942 8.777 0.165 RESID 170 (A): N 123.678 123.678 120.928 2.750 RESID 170 (A): HA 4.424 4.424 4.575 -0.151 RESID 170 (A): C 174.985 174.985 176.419 -1.434 RESID 170 (A): CA 49.344 49.344 51.851 -2.507 RESID 170 (A): CB 17.087 17.087 20.653 -3.566 RESID 170 (A): H 8.321 8.321 8.219 0.102 RESID 171 (L): N 122.139 122.139 116.146 5.993 RESID 171 (L): HA 4.405 4.405 4.843 -0.438 RESID 171 (L): C 174.478 174.478 175.726 -1.248 RESID 171 (L): CA 52.634 52.634 55.197 -2.562 RESID 171 (L): CB 40.111 40.111 42.728 -2.617 RESID 171 (L): H 8.182 8.182 8.219 -0.037 N HA C CA CB H RESID 3 (S): -1.954 ----- -0.408 ----- ----- -0.437 RESID 6 (G): -1.996 ----- -2.849 -2.462 ----- -0.245 RESID 7 (E): -2.393 0.531 -0.899 -2.963 -1.465 0.119 RESID 8 (K): -4.519 -0.073 -2.272 -2.278 -2.821 -0.124 RESID 9 (M): 3.652 -0.201 -2.662 -3.261 -5.393 0.143 RESID 10 (L): 7.931 -0.009 -2.254 -2.161 -3.304 0.927 RESID 11 (D): -4.312 -0.327 -4.202 -0.687 -3.439 0.364 RESID 12 (D): 1.032 -0.012 -1.939 -4.659 -3.333 -0.887 RESID 13 (F): 3.109 -0.063 -3.347 0.022 -5.209 0.772 RESID 14 (E): -5.981 0.785 -1.856 -5.117 -4.468 -0.178 RESID 15 (G): 1.241 ----- -2.589 -3.063 ----- 0.247 RESID 16 (V): 1.410 0.215 -2.259 -2.788 -2.559 0.217 RESID 17 (L): -0.327 0.522 -2.401 -2.706 -3.039 0.035 RESID 18 (N): 3.425 0.818 -1.989 -0.954 0.341 1.665 RESID 19 (W): 1.532 0.231 -2.077 -0.503 -4.346 -0.137 RESID 20 (G): 3.695 ----- -1.667 -4.599 ----- 0.638 RESID 21 (S): -2.185 0.372 -3.087 -1.543 -2.033 0.287 RESID 22 (Y): -3.489 0.341 -1.969 -3.711 -2.240 0.114 RESID 23 (S): -4.810 -0.041 -3.058 -1.892 -4.726 -0.005 RESID 24 (G): -2.845 ----- -3.066 -1.831 ----- -0.986 RESID 25 (E): -4.791 0.300 -2.856 -3.710 -3.111 -0.123 RESID 26 (G): 4.779 ----- -1.679 -1.281 ----- -0.021 RESID 27 (A): 0.995 0.115 -1.442 -2.078 -3.424 -0.275 RESID 28 (K): -1.267 0.267 -3.267 -3.433 -1.766 0.166 RESID 29 (V): -2.812 0.517 -5.065 -3.376 -2.100 -0.145 RESID 30 (S): -1.393 0.079 -2.831 -3.594 -2.853 0.254 RESID 31 (T): -3.093 0.329 -2.008 -4.215 -1.687 -0.059 RESID 32 (K): -4.193 -0.111 -3.495 -0.574 -1.950 -0.608 RESID 33 (I): 3.505 0.069 -2.720 -2.846 -6.198 0.262 RESID 34 (V): 0.062 0.135 -1.786 -3.293 -0.890 -0.584 RESID 35 (S): 0.707 -0.233 ----- 1.126 -3.724 -0.147 RESID 36 (G): 3.418 ----- -2.764 -4.407 ----- 1.003 RESID 37 (K): 10.479 -0.470 -1.735 -1.970 -3.147 0.356 RESID 38 (T): -2.966 0.020 -2.895 -3.146 -1.480 0.141 RESID 40 (N): 6.764 0.714 -1.643 -2.398 -1.264 2.052 RESID 41 (G): 6.730 ----- -6.005 -2.052 ----- 1.220 RESID 42 (M): -2.173 -0.459 -2.966 -1.387 -2.305 -0.964 RESID 43 (E): -0.426 0.096 -1.852 -3.672 -1.855 0.397 RESID 44 (V): 4.128 -0.544 -1.685 -1.042 -5.905 0.166 RESID 45 (S): -2.829 -0.229 -2.281 -2.601 -2.947 -0.094 RESID 46 (Y): -1.978 -0.232 -2.438 -3.078 -4.148 -0.709 RESID 47 (T): -1.287 0.577 -2.588 -3.497 -1.085 0.788 RESID 48 (G): 0.532 ----- -1.891 -0.545 ----- 0.207 RESID 49 (T): -5.555 0.516 -3.101 -2.508 -0.858 0.903 RESID 51 (D): -2.609 0.129 -3.413 -2.589 -4.118 0.577 RESID 52 (G): -1.447 ----- -3.288 -2.265 ----- 0.009 RESID 53 (Y): -2.621 -0.898 -3.927 -4.240 -0.926 -1.041 RESID 54 (W): -4.713 -0.014 -4.260 -2.820 -1.577 -1.297 RESID 55 (G): 2.853 ----- -3.618 -1.917 ----- 0.829 RESID 56 (T): -1.563 1.266 -2.903 -4.382 -3.088 1.393 RESID 57 (V): -1.519 1.389 -5.018 -5.681 -0.752 0.375 RESID 58 (Y): 3.226 -0.685 -1.284 -4.460 -6.650 -0.245 RESID 59 (S): -0.328 -0.621 -3.084 -0.933 -4.186 -0.710 RESID 60 (L): -3.331 -0.728 -1.728 -3.126 -2.814 -0.467 RESID 61 (P): ----- 0.254 -3.297 -3.099 -2.869 ----- RESID 62 (D): 0.514 0.191 -2.311 -3.172 -2.625 -0.851 RESID 63 (G): 5.078 ----- -3.358 -1.391 ----- 0.252 RESID 64 (D): -4.225 0.745 -1.897 -1.837 -1.127 -0.604 RESID 65 (W): 11.291 0.589 -4.046 -4.874 -0.869 2.237 RESID 66 (S): -0.847 -0.164 ----- -0.606 -1.962 0.428 RESID 70 (K): 1.128 -0.398 -4.311 -4.117 -2.304 0.397 RESID 71 (I): -1.308 0.420 -4.497 -3.530 -1.976 -1.003 RESID 72 (S): 2.153 0.602 -2.828 -3.844 -0.988 0.457 RESID 73 (F): -3.558 -0.307 -3.230 -1.095 -2.894 -0.576 RESID 74 (D): -0.404 0.941 -1.421 -3.239 -1.840 0.225 RESID 75 (I): -0.007 1.370 -1.841 -3.298 0.065 1.489 RESID 76 (K): -2.873 0.047 -2.697 -1.391 -3.802 0.364 RESID 77 (S): -2.353 0.347 -1.434 -4.390 -1.743 0.357 RESID 78 (V): -3.568 0.034 -2.533 -1.892 -2.294 -0.047 RESID 79 (D): 0.351 -0.022 -0.786 -3.555 -3.452 0.480 RESID 80 (G): -2.926 ----- -1.013 -2.565 ----- 0.197 RESID 81 (S): 1.688 -0.062 -2.945 -2.306 -4.306 -0.165 RESID 82 (A): 2.676 0.607 -2.992 -2.969 -0.914 0.025 RESID 83 (N): 1.098 0.066 -3.453 -1.096 -1.883 0.305 RESID 84 (E): 6.954 0.327 -4.148 -1.832 -1.975 -0.324 RESID 85 (I): 3.327 0.008 -2.377 -1.458 -1.288 0.234 RESID 86 (R): -1.100 0.012 -3.383 -0.961 -2.507 0.645 RESID 87 (F): 4.763 0.183 ----- -2.810 -3.822 -0.010 RESID 88 (M): 8.797 0.252 -3.438 -2.986 -0.022 -0.105 RESID 89 (I): 0.611 -0.513 -2.791 -1.865 -3.409 0.009 RESID 90 (A): -0.232 0.326 -0.925 -2.956 -2.675 -0.284 RESID 91 (E): -3.566 0.300 -2.876 -3.658 -1.369 0.007 RESID 92 (K): -1.360 -0.135 -2.134 -0.690 -2.492 -0.155 RESID 93 (S): -1.082 -0.308 -0.768 -4.412 -2.146 -0.663 RESID 94 (I): 1.219 0.139 -2.682 -2.002 -2.285 0.831 RESID 95 (N): -2.302 0.290 -2.249 -3.864 -1.590 0.005 RESID 96 (G): 0.085 ----- -3.777 -1.994 ----- -0.315 RESID 97 (V): -1.283 0.110 -3.481 -2.992 -1.525 0.200 RESID 98 (G): 6.638 ----- -3.824 -3.191 ----- 0.117 RESID 99 (D): 0.596 -0.153 -2.797 -2.623 -4.909 1.241 RESID 100 (G): 1.405 ----- -6.600 -4.023 ----- -0.390 RESID 101 (E): 0.547 0.440 -1.980 -1.715 0.187 0.145 RESID 102 (H): 5.496 0.170 0.848 -1.391 1.310 1.440 RESID 103 (W): -0.337 -0.435 -1.515 -1.163 -3.715 0.571 RESID 104 (V): -0.019 0.642 -0.118 -2.134 -0.651 0.745 RESID 105 (Y): 0.082 -0.131 -1.203 -0.567 -0.546 0.635 RESID 106 (S): 1.600 -0.113 -2.416 -0.005 -3.455 -0.559 RESID 107 (I): 0.063 0.195 -2.321 -1.824 -1.821 0.136 RESID 108 (T): 5.619 0.345 -2.904 -2.556 -0.803 0.558 RESID 109 (P): ----- 0.138 -4.321 -3.191 -2.163 ----- RESID 110 (D): 5.202 0.363 -2.220 -2.416 -2.532 0.951 RESID 111 (S): -0.754 -0.313 ----- -0.539 -3.534 0.002 RESID 112 (S): -1.013 0.373 -3.330 -5.915 -1.110 0.057 RESID 113 (W): 1.678 -0.084 -0.189 -0.346 -4.615 1.077 RESID 114 (K): 0.971 0.667 -2.908 -4.170 3.000 1.647 RESID 115 (T): 0.297 0.361 -1.138 -1.999 -4.860 0.517 RESID 116 (I): 8.712 -0.353 -2.360 -2.374 -7.261 0.594 RESID 117 (E): -0.316 -0.092 -2.028 -2.651 -1.892 -0.227 RESID 118 (I): 4.097 -0.060 -1.202 -2.651 -4.059 0.495 RESID 119 (P): ----- 0.118 -1.399 -2.078 -3.304 ----- RESID 120 (F): 7.546 0.821 -0.656 -0.873 -2.588 -0.111 RESID 121 (S): -1.990 0.365 -1.818 -1.789 -2.400 0.605 RESID 122 (S): 1.076 0.769 -1.727 -1.319 -1.577 1.125 RESID 123 (F): -0.588 0.054 -2.124 -1.040 -1.083 0.344 RESID 124 (R): -1.887 0.324 -2.551 -2.270 -3.675 0.130 RESID 125 (R): 4.277 -1.054 -1.557 -1.284 -3.080 -0.021 RESID 126 (R): 0.048 -0.289 -0.998 -0.894 -0.113 -0.167 RESID 127 (L): -1.738 0.114 -1.931 -1.942 -1.255 0.342 RESID 128 (D): -3.416 0.039 -2.328 -2.838 -4.496 0.902 RESID 129 (Y): 1.638 -0.266 -3.247 -0.695 -2.186 -0.519 RESID 130 (Q): -2.590 -0.278 -2.695 -2.424 -1.550 -1.610 RESID 132 (P): ----- 0.127 -1.514 -2.288 -2.795 ----- RESID 133 (G): -3.513 ----- -2.381 -1.266 ----- -0.343 RESID 134 (Q): -2.700 0.255 -2.895 -1.266 -3.879 -0.138 RESID 135 (D): -0.423 -0.104 -1.969 -2.176 -3.340 0.334 RESID 136 (M): -1.204 -0.094 -2.176 -2.770 -2.357 -0.628 RESID 137 (S): 3.713 -0.078 -1.346 -1.686 -1.944 1.190 RESID 138 (G): 3.187 ----- -3.718 -1.741 ----- 1.866 RESID 139 (T): -4.120 -0.081 -5.272 -4.037 -2.642 0.762 RESID 140 (L): 4.335 -0.204 -3.300 -2.409 -5.525 -0.150 RESID 141 (D): 2.824 -0.010 -3.426 -1.317 -2.989 0.675 RESID 142 (L): -2.801 -0.525 ----- 0.136 0.648 -0.820 RESID 143 (D): -5.944 0.436 -2.523 -3.868 -4.991 0.643 RESID 144 (N): 2.464 0.153 -2.048 -3.084 -2.171 0.176 RESID 145 (I): -0.001 -0.584 -2.022 -0.847 -7.394 0.517 RESID 146 (D): 1.004 -0.071 -2.898 -2.340 0.073 0.386 RESID 147 (S): -2.573 -0.253 -2.754 -2.888 -4.208 0.238 RESID 148 (I): -6.124 0.492 -2.671 -3.162 -2.247 -0.852 RESID 149 (H): -2.365 1.023 0.215 -2.473 -1.333 0.575 RESID 150 (F): -2.634 1.039 -1.556 -0.950 -1.317 0.617 RESID 151 (M): 1.850 0.181 -2.978 -1.910 -2.292 1.512 RESID 152 (Y): -1.970 -0.546 -3.317 -2.659 -3.495 -1.928 RESID 153 (A): -2.250 -0.397 -1.951 -2.570 -0.316 1.182 RESID 154 (N): -1.953 0.286 -1.852 -2.901 -4.435 -0.107 RESID 156 (K): -1.890 0.583 -2.114 -2.726 -3.215 0.469 RESID 157 (S): 1.449 1.550 -3.587 -2.672 -1.175 -0.031 RESID 158 (G): 2.063 ----- -3.324 -1.935 ----- -0.581 RESID 159 (K): -3.566 -0.077 -2.209 -1.632 -1.964 -0.628 RESID 160 (F): 3.817 0.550 -4.906 -3.620 -2.442 0.181 RESID 161 (V): 0.328 0.390 -4.529 -4.369 -1.537 0.523 RESID 162 (V): -2.161 0.973 -3.487 -4.137 -1.218 -0.302 RESID 163 (D): -3.964 1.037 -1.878 -3.742 -2.263 0.993 RESID 164 (N): -0.788 0.064 -4.047 -1.532 -2.457 0.923 RESID 165 (I): -2.478 0.953 -2.081 -3.197 -2.321 0.043 RESID 166 (K): 1.701 0.056 -4.472 -1.466 -1.062 0.921 RESID 167 (L): -0.848 -0.086 -2.042 -2.699 -2.026 -0.123 RESID 168 (I): -3.723 0.184 -1.422 -2.425 -2.708 -0.439 RESID 169 (G): 0.904 ----- -3.386 -1.567 ----- 0.165 RESID 170 (A): 2.750 -0.151 -1.434 -2.507 -3.566 0.102 RESID 171 (L): 5.993 -0.438 -1.248 -2.562 -2.617 -0.037 DATA CS_STAT_INFO N RMS: 3.447 ppm Count: 157 Average Difference: -0.133 +/- 3.455 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 179 Average Difference: -0.119 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 2.783 ppm Count: 156 Average Difference: 2.538 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 2.739 ppm Count: 160 Average Difference: 2.450 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 2.962 ppm Count: 141 Average Difference: 2.489 +/- 1.611 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 157 Average Difference: -0.191 +/- 0.677 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 123.700 -4.652 RESID 2 (A): HA 4.284 4.284 4.677 -0.393 RESID 2 (A): C 174.144 174.144 176.556 -2.412 RESID 2 (A): CA 48.383 48.383 51.479 -3.096 RESID 2 (A): CB 19.829 19.829 20.071 -0.242 RESID 2 (A): H 9.577 9.577 7.890 1.687 RESID 3 (S): N 114.278 114.278 114.873 -0.595 RESID 3 (S): C 173.040 173.040 174.799 -1.759 RESID 3 (S): H 8.152 8.152 8.541 -0.389 RESID 6 (G): N 112.362 112.362 109.321 3.041 RESID 6 (G): C 170.686 170.686 173.644 -2.958 RESID 6 (G): CA 43.313 43.313 44.365 -1.052 RESID 6 (G): H 8.750 8.750 8.591 0.159 RESID 7 (E): N 117.722 117.722 120.469 -2.747 RESID 7 (E): HA 5.429 5.429 4.488 0.941 RESID 7 (E): C 172.744 172.744 176.029 -3.285 RESID 7 (E): CA 52.248 52.248 56.089 -3.841 RESID 7 (E): CB 31.170 31.170 29.647 1.523 RESID 7 (E): H 8.078 8.078 7.642 0.436 RESID 8 (K): N 122.832 122.832 126.382 -3.550 RESID 8 (K): HA 4.539 4.539 4.608 -0.069 RESID 8 (K): C 171.963 171.963 175.039 -3.076 RESID 8 (K): CA 52.565 52.565 54.788 -2.223 RESID 8 (K): CB 33.185 33.185 35.297 -2.112 RESID 8 (K): H 8.434 8.434 8.834 -0.400 RESID 9 (M): N 128.562 128.562 124.917 3.645 RESID 9 (M): HA 4.536 4.536 4.355 0.181 RESID 9 (M): C 172.911 172.911 175.909 -2.998 RESID 9 (M): CA 53.012 53.012 55.421 -2.409 RESID 9 (M): CB 28.376 28.376 32.683 -4.307 RESID 9 (M): H 8.984 8.984 8.813 0.171 RESID 10 (L): N 129.881 129.881 128.222 1.659 RESID 10 (L): HA 4.664 4.664 4.504 0.160 RESID 10 (L): C 174.887 174.887 177.101 -2.214 RESID 10 (L): CA 53.213 53.213 55.638 -2.425 RESID 10 (L): CB 40.399 40.399 43.101 -2.702 RESID 10 (L): H 9.751 9.751 8.986 0.765 RESID 11 (D): N 115.516 115.516 117.308 -1.792 RESID 11 (D): HA 4.723 4.723 4.764 -0.041 RESID 11 (D): C 170.836 170.836 174.009 -3.173 RESID 11 (D): CA 53.583 53.583 54.099 -0.516 RESID 11 (D): CB 40.219 40.219 43.826 -3.607 RESID 11 (D): H 8.110 8.110 7.958 0.152 RESID 12 (D): N 124.144 124.144 124.824 -0.680 RESID 12 (D): HA 4.851 4.851 4.898 -0.047 RESID 12 (D): C 175.055 175.055 175.684 -0.629 RESID 12 (D): CA 50.310 50.310 52.301 -1.991 RESID 12 (D): CB 38.195 38.195 40.897 -2.702 RESID 12 (D): H 8.053 8.053 8.575 -0.522 RESID 13 (F): N 117.584 117.584 115.276 2.308 RESID 13 (F): HA 4.272 4.272 4.267 0.005 RESID 13 (F): C 171.960 171.960 175.442 -3.482 RESID 13 (F): CA 58.913 58.913 59.264 -0.351 RESID 13 (F): CB 32.175 32.175 37.013 -4.838 RESID 13 (F): H 9.327 9.327 8.230 1.097 RESID 14 (E): N 113.122 113.122 118.633 -5.511 RESID 14 (E): HA 5.049 5.049 4.250 0.799 RESID 14 (E): C 175.300 175.300 177.434 -2.134 RESID 14 (E): CA 51.981 51.981 57.536 -5.555 RESID 14 (E): CB 24.994 24.994 29.296 -4.302 RESID 14 (E): H 8.165 8.165 8.378 -0.213 RESID 15 (G): N 110.108 110.108 108.980 1.128 RESID 15 (G): C 171.609 171.609 174.412 -2.803 RESID 15 (G): CA 41.854 41.854 45.061 -3.207 RESID 15 (G): H 8.117 8.117 8.108 0.009 RESID 16 (V): N 121.792 121.792 120.504 1.288 RESID 16 (V): HA 4.271 4.271 4.237 0.034 RESID 16 (V): C 173.203 173.203 175.449 -2.246 RESID 16 (V): CA 59.283 59.283 61.607 -2.324 RESID 16 (V): CB 30.201 30.201 34.144 -3.943 RESID 16 (V): H 8.190 8.190 7.967 0.223 RESID 17 (L): N 124.682 124.682 124.393 0.289 RESID 17 (L): HA 4.898 4.898 4.397 0.501 RESID 17 (L): C 174.685 174.685 176.505 -1.820 RESID 17 (L): CA 52.798 52.798 55.972 -3.174 RESID 17 (L): CB 39.136 39.136 42.814 -3.678 RESID 17 (L): H 8.500 8.500 8.445 0.055 RESID 18 (N): N 127.589 127.589 121.712 5.877 RESID 18 (N): HA 5.147 5.147 4.480 0.667 RESID 18 (N): C 171.583 171.583 173.446 -1.863 RESID 18 (N): CA 50.977 50.977 52.218 -1.241 RESID 18 (N): CB 37.143 37.143 38.865 -1.722 RESID 18 (N): H 9.956 9.956 7.954 2.002 RESID 19 (W): N 119.913 119.913 118.521 1.392 RESID 19 (W): HA 5.058 5.058 5.205 -0.147 RESID 19 (W): C 174.918 174.918 177.177 -2.259 RESID 19 (W): CA 55.376 55.376 54.869 0.507 RESID 19 (W): CB 27.400 27.400 31.539 -4.139 RESID 19 (W): H 7.057 7.057 7.189 -0.132 RESID 20 (G): N 112.934 112.934 109.901 3.033 RESID 20 (G): C 171.436 171.436 173.423 -1.987 RESID 20 (G): CA 40.940 40.940 45.691 -4.751 RESID 20 (G): H 9.622 9.622 9.094 0.528 RESID 21 (S): N 114.752 114.752 116.304 -1.552 RESID 21 (S): HA 5.686 5.686 5.102 0.584 RESID 21 (S): C 170.314 170.314 173.422 -3.108 RESID 21 (S): CA 55.911 55.911 57.735 -1.824 RESID 21 (S): CB 64.070 64.070 66.005 -1.935 RESID 21 (S): H 8.899 8.899 8.485 0.414 RESID 22 (Y): N 118.001 118.001 120.964 -2.963 RESID 22 (Y): HA 5.300 5.300 5.002 0.298 RESID 22 (Y): C 170.760 170.760 172.974 -2.214 RESID 22 (Y): CA 53.650 53.650 57.250 -3.600 RESID 22 (Y): CB 37.824 37.824 40.187 -2.363 RESID 22 (Y): H 8.807 8.807 8.084 0.723 RESID 23 (S): N 109.826 109.826 115.182 -5.356 RESID 23 (S): HA 4.912 4.912 4.939 -0.027 RESID 23 (S): C 169.918 169.918 173.256 -3.338 RESID 23 (S): CA 55.664 55.664 57.697 -2.033 RESID 23 (S): CB 62.361 62.361 67.074 -4.713 RESID 23 (S): H 8.435 8.435 8.450 -0.015 RESID 24 (G): N 103.788 103.788 107.587 -3.799 RESID 24 (G): C 170.240 170.240 173.468 -3.228 RESID 24 (G): CA 42.767 42.767 45.901 -3.134 RESID 24 (G): H 7.339 7.339 7.963 -0.624 RESID 25 (E): N 116.420 116.420 120.499 -4.079 RESID 25 (E): HA 4.109 4.109 4.533 -0.424 RESID 25 (E): C 173.683 173.683 175.793 -2.110 RESID 25 (E): CA 53.687 53.687 55.594 -1.907 RESID 25 (E): CB 25.146 25.146 30.025 -4.879 RESID 25 (E): H 8.962 8.962 7.567 1.395 RESID 26 (G): N 106.660 106.660 108.696 -2.036 RESID 26 (G): C 171.638 171.638 173.637 -1.999 RESID 26 (G): CA 43.173 43.173 45.799 -2.626 RESID 26 (G): H 8.483 8.483 8.365 0.118 RESID 27 (A): N 123.407 123.407 122.562 0.845 RESID 27 (A): HA 4.647 4.647 4.318 0.329 RESID 27 (A): C 174.232 174.232 175.291 -1.059 RESID 27 (A): CA 49.563 49.563 51.494 -1.931 RESID 27 (A): CB 17.538 17.538 20.927 -3.389 RESID 27 (A): H 7.182 7.182 7.764 -0.582 RESID 28 (K): N 117.590 117.590 119.626 -2.036 RESID 28 (K): HA 4.892 4.892 4.583 0.309 RESID 28 (K): C 171.365 171.365 174.669 -3.304 RESID 28 (K): CA 52.419 52.419 56.105 -3.686 RESID 28 (K): CB 34.544 34.544 36.135 -1.591 RESID 28 (K): H 8.650 8.650 8.647 0.003 RESID 29 (V): N 118.148 118.148 125.556 -7.408 RESID 29 (V): HA 5.241 5.241 4.933 0.308 RESID 29 (V): C 169.809 169.809 175.383 -5.574 RESID 29 (V): CA 57.083 57.083 61.105 -4.022 RESID 29 (V): CB 31.475 31.475 33.805 -2.330 RESID 29 (V): H 8.327 8.327 8.671 -0.344 RESID 30 (S): N 120.964 120.964 120.754 0.210 RESID 30 (S): HA 4.993 4.993 4.946 0.047 RESID 30 (S): C 170.354 170.354 172.643 -2.289 RESID 30 (S): CA 54.438 54.438 56.885 -2.447 RESID 30 (S): CB 63.262 63.262 65.255 -1.994 RESID 30 (S): H 8.797 8.797 9.310 -0.513 RESID 31 (T): N 112.970 112.970 115.993 -3.023 RESID 31 (T): HA 5.618 5.618 5.529 0.089 RESID 31 (T): C 171.857 171.857 174.185 -2.328 RESID 31 (T): CA 56.212 56.212 60.228 -4.016 RESID 31 (T): CB 69.719 69.719 70.962 -1.243 RESID 31 (T): H 8.384 8.384 8.257 0.127 RESID 32 (K): N 119.710 119.710 122.995 -3.285 RESID 32 (K): HA 4.726 4.726 4.761 -0.035 RESID 32 (K): C 171.734 171.734 174.893 -3.159 RESID 32 (K): CA 52.973 52.973 54.754 -1.781 RESID 32 (K): CB 34.094 34.094 36.668 -2.574 RESID 32 (K): H 8.530 8.530 8.956 -0.426 RESID 33 (I): N 124.276 124.276 122.064 2.212 RESID 33 (I): HA 4.974 4.974 4.780 0.194 RESID 33 (I): C 173.578 173.578 175.905 -2.327 RESID 33 (I): CA 57.439 57.439 60.588 -3.149 RESID 33 (I): CB 33.463 33.463 38.742 -5.279 RESID 33 (I): H 8.669 8.669 8.434 0.235 RESID 34 (V): N 121.698 121.698 123.701 -2.003 RESID 34 (V): HA 4.867 4.867 4.612 0.255 RESID 34 (V): C 172.702 172.702 174.847 -2.145 RESID 34 (V): CA 56.659 56.659 59.529 -2.870 RESID 34 (V): CB 33.909 33.909 34.359 -0.450 RESID 34 (V): H 8.463 8.463 8.860 -0.397 RESID 35 (S): N 115.704 115.704 115.439 0.265 RESID 35 (S): HA 4.590 4.590 4.637 -0.047 RESID 35 (S): CA 58.345 58.345 58.066 0.279 RESID 35 (S): CB 60.619 60.619 64.072 -3.453 RESID 35 (S): H 8.271 8.271 8.282 -0.011 RESID 36 (G): N 113.970 113.970 108.958 5.012 RESID 36 (G): C 170.257 170.257 173.127 -2.870 RESID 36 (G): CA 40.698 40.698 44.320 -3.622 RESID 36 (G): H 9.267 9.267 7.888 1.379 RESID 37 (K): N 129.227 129.227 119.415 9.812 RESID 37 (K): HA 3.355 3.355 4.038 -0.683 RESID 37 (K): C 174.912 174.912 176.721 -1.809 RESID 37 (K): CA 55.555 55.555 57.588 -2.033 RESID 37 (K): CB 29.409 29.409 33.635 -4.226 RESID 37 (K): H 8.484 8.484 8.396 0.088 RESID 38 (T): N 109.924 109.924 110.465 -0.541 RESID 38 (T): HA 4.398 4.398 4.423 -0.025 RESID 38 (T): C 171.818 171.818 174.039 -2.221 RESID 38 (T): CA 57.223 57.223 61.614 -4.391 RESID 38 (T): CB 67.805 67.805 70.697 -2.892 RESID 38 (T): H 7.549 7.549 8.126 -0.577 RESID 40 (N): N 129.674 129.674 122.575 7.099 RESID 40 (N): HA 5.523 5.523 5.111 0.412 RESID 40 (N): C 173.717 173.717 175.115 -1.398 RESID 40 (N): CA 50.322 50.322 51.583 -1.261 RESID 40 (N): CB 38.188 38.188 40.944 -2.756 RESID 40 (N): H 10.958 10.958 8.813 2.145 RESID 41 (G): N 111.261 111.261 105.375 5.886 RESID 41 (G): C 166.652 166.652 172.101 -5.449 RESID 41 (G): CA 41.711 41.711 44.138 -2.427 RESID 41 (G): H 9.674 9.674 8.494 1.180 RESID 42 (M): N 119.165 119.165 119.494 -0.329 RESID 42 (M): HA 4.849 4.849 5.118 -0.269 RESID 42 (M): C 171.154 171.154 173.819 -2.665 RESID 42 (M): CA 51.503 51.503 53.780 -2.277 RESID 42 (M): CB 33.293 33.293 36.688 -3.396 RESID 42 (M): H 7.550 7.550 8.849 -1.299 RESID 43 (E): N 128.221 128.221 126.299 1.922 RESID 43 (E): HA 4.866 4.866 5.253 -0.388 RESID 43 (E): C 172.612 172.612 174.655 -2.043 RESID 43 (E): CA 51.679 51.679 54.305 -2.626 RESID 43 (E): CB 30.396 30.396 33.172 -2.776 RESID 43 (E): H 9.355 9.355 8.930 0.425 RESID 44 (V): N 131.011 131.011 126.316 4.695 RESID 44 (V): HA 4.362 4.362 4.972 -0.610 RESID 44 (V): C 171.752 171.752 173.655 -1.903 RESID 44 (V): CA 58.335 58.335 59.973 -1.638 RESID 44 (V): CB 28.950 28.950 34.413 -5.463 RESID 44 (V): H 9.002 9.002 9.032 -0.030 RESID 45 (S): N 120.764 120.764 123.306 -2.542 RESID 45 (S): HA 4.975 4.975 5.630 -0.655 RESID 45 (S): C 170.500 170.500 172.702 -2.202 RESID 45 (S): CA 53.547 53.547 55.824 -2.277 RESID 45 (S): CB 61.650 61.650 65.508 -3.858 RESID 45 (S): H 8.511 8.511 9.167 -0.656 RESID 46 (Y): N 123.478 123.478 122.575 0.903 RESID 46 (Y): HA 5.275 5.275 5.514 -0.239 RESID 46 (Y): C 171.644 171.644 173.846 -2.202 RESID 46 (Y): CA 52.235 52.235 55.522 -3.287 RESID 46 (Y): CB 37.465 37.465 41.218 -3.753 RESID 46 (Y): H 8.511 8.511 9.168 -0.657 RESID 47 (T): N 118.641 118.641 119.656 -1.015 RESID 47 (T): HA 4.793 4.793 4.137 0.656 RESID 47 (T): C 171.614 171.614 174.114 -2.500 RESID 47 (T): CA 58.267 58.267 62.737 -4.470 RESID 47 (T): CB 68.820 68.820 69.154 -0.334 RESID 47 (T): H 8.935 8.935 8.363 0.572 RESID 48 (G): N 112.467 112.467 111.589 0.878 RESID 48 (G): C 170.521 170.521 171.855 -1.334 RESID 48 (G): CA 42.076 42.076 43.373 -1.297 RESID 48 (G): H 7.723 7.723 7.619 0.104 RESID 49 (T): N 106.823 106.823 110.984 -4.161 RESID 49 (T): HA 4.913 4.913 4.525 0.388 RESID 49 (T): C 172.529 172.529 174.751 -2.222 RESID 49 (T): CA 57.385 57.385 59.527 -2.142 RESID 49 (T): CB 69.609 69.609 72.021 -2.412 RESID 49 (T): H 8.019 8.019 7.034 0.985 RESID 51 (D): N 118.095 118.095 117.557 0.538 RESID 51 (D): HA 5.004 5.004 4.887 0.117 RESID 51 (D): C 172.913 172.913 176.029 -3.116 RESID 51 (D): CA 52.245 52.245 53.956 -1.711 RESID 51 (D): CB 38.770 38.770 41.522 -2.752 RESID 51 (D): H 8.613 8.613 8.105 0.508 RESID 52 (G): N 107.075 107.075 107.860 -0.785 RESID 52 (G): C 169.748 169.748 173.296 -3.548 RESID 52 (G): CA 42.906 42.906 44.897 -1.991 RESID 52 (G): H 7.651 7.651 8.456 -0.805 RESID 53 (Y): N 112.556 112.556 114.383 -1.827 RESID 53 (Y): HA 3.621 3.621 4.452 -0.831 RESID 53 (Y): C 169.219 169.219 173.214 -3.995 RESID 53 (Y): CA 52.106 52.106 55.799 -3.693 RESID 53 (Y): CB 39.030 39.030 39.680 -0.650 RESID 53 (Y): H 6.918 6.918 8.160 -1.242 RESID 54 (W): N 112.748 112.748 119.489 -6.741 RESID 54 (W): HA 5.379 5.379 5.782 -0.403 RESID 54 (W): C 171.085 171.085 175.284 -4.199 RESID 54 (W): CA 52.260 52.260 55.198 -2.938 RESID 54 (W): CB 29.975 29.975 31.721 -1.746 RESID 54 (W): H 6.406 6.406 7.645 -1.239 RESID 55 (G): N 108.552 108.552 106.397 2.155 RESID 55 (G): C 168.023 168.023 172.358 -4.335 RESID 55 (G): CA 43.448 43.448 45.434 -1.986 RESID 55 (G): H 8.689 8.689 8.007 0.682 RESID 56 (T): N 113.376 113.376 116.296 -2.920 RESID 56 (T): HA 5.868 5.868 4.617 1.251 RESID 56 (T): C 170.376 170.376 173.123 -2.747 RESID 56 (T): CA 57.238 57.238 62.029 -4.790 RESID 56 (T): CB 69.053 69.053 72.293 -3.240 RESID 56 (T): H 9.518 9.518 8.324 1.194 RESID 57 (V): N 123.361 123.361 124.166 -0.805 RESID 57 (V): HA 5.453 5.453 4.458 0.995 RESID 57 (V): C 169.082 169.082 174.027 -4.945 RESID 57 (V): CA 56.049 56.049 61.244 -5.195 RESID 57 (V): CB 33.347 33.347 35.904 -2.557 RESID 57 (V): H 8.956 8.956 8.244 0.712 RESID 58 (Y): N 131.224 131.224 126.715 4.509 RESID 58 (Y): HA 4.576 4.576 5.346 -0.770 RESID 58 (Y): C 172.050 172.050 173.419 -1.369 RESID 58 (Y): CA 51.582 51.582 56.933 -5.351 RESID 58 (Y): CB 34.961 34.961 41.816 -6.855 RESID 58 (Y): H 8.641 8.641 8.260 0.381 RESID 59 (S): N 123.126 123.126 124.130 -1.004 RESID 59 (S): HA 4.304 4.304 5.041 -0.737 RESID 59 (S): C 170.891 170.891 174.371 -3.480 RESID 59 (S): CA 55.452 55.452 56.541 -1.089 RESID 59 (S): CB 60.048 60.048 63.922 -3.874 RESID 59 (S): H 8.217 8.217 8.881 -0.664 RESID 60 (L): N 126.809 126.809 130.924 -4.115 RESID 60 (L): HA 4.253 4.253 4.779 -0.526 RESID 60 (L): C 173.994 173.994 175.912 -1.918 RESID 60 (L): CA 50.050 50.050 53.882 -3.832 RESID 60 (L): CB 39.357 39.357 42.181 -2.824 RESID 60 (L): H 7.838 7.838 8.070 -0.232 RESID 61 (P): HA 4.573 4.573 4.366 0.207 RESID 61 (P): C 173.514 173.514 176.499 -2.985 RESID 61 (P): CA 61.252 61.252 64.297 -3.045 RESID 61 (P): CB 29.315 29.315 32.130 -2.815 RESID 62 (D): N 115.943 115.943 118.025 -2.082 RESID 62 (D): HA 4.839 4.839 4.888 -0.048 RESID 62 (D): C 172.949 172.949 176.001 -3.052 RESID 62 (D): CA 50.706 50.706 53.948 -3.242 RESID 62 (D): CB 40.031 40.031 42.847 -2.816 RESID 62 (D): H 7.018 7.018 8.310 -1.292 RESID 63 (G): N 112.680 112.680 108.439 4.241 RESID 63 (G): C 170.273 170.273 172.152 -1.879 RESID 63 (G): CA 43.001 43.001 44.489 -1.488 RESID 63 (G): H 8.417 8.417 8.673 -0.256 RESID 64 (D): N 115.221 115.221 117.693 -2.472 RESID 64 (D): HA 5.293 5.293 5.137 0.156 RESID 64 (D): C 174.354 174.354 175.172 -0.818 RESID 64 (D): CA 50.267 50.267 51.739 -1.472 RESID 64 (D): CB 37.340 37.340 42.207 -4.867 RESID 64 (D): H 7.766 7.766 7.719 0.047 RESID 65 (W): N 130.747 130.747 123.237 7.510 RESID 65 (W): HA 5.431 5.431 4.825 0.606 RESID 65 (W): C 173.930 173.930 177.861 -3.931 RESID 65 (W): CA 52.044 52.044 56.321 -4.277 RESID 65 (W): CB 26.607 26.607 29.583 -2.976 RESID 65 (W): H 9.687 9.687 8.949 0.738 RESID 66 (S): N 114.151 114.151 117.635 -3.484 RESID 66 (S): HA 4.041 4.041 4.254 -0.213 RESID 66 (S): CA 59.812 59.812 60.909 -1.097 RESID 66 (S): CB 60.892 60.892 63.018 -2.126 RESID 66 (S): H 8.568 8.568 7.702 0.866 RESID 70 (K): N 117.090 117.090 114.266 2.824 RESID 70 (K): HA 4.398 4.398 4.787 -0.389 RESID 70 (K): C 170.030 170.030 174.333 -4.303 RESID 70 (K): CA 50.859 50.859 54.928 -4.069 RESID 70 (K): CB 34.956 34.956 36.783 -1.827 RESID 70 (K): H 8.308 8.308 7.356 0.952 RESID 71 (I): N 118.764 118.764 120.739 -1.975 RESID 71 (I): HA 5.214 5.214 4.470 0.744 RESID 71 (I): C 169.396 169.396 174.125 -4.729 RESID 71 (I): CA 55.333 55.333 59.411 -4.078 RESID 71 (I): CB 39.646 39.646 40.492 -0.846 RESID 71 (I): H 7.816 7.816 8.394 -0.578 RESID 72 (S): N 120.952 120.952 115.931 5.021 RESID 72 (S): HA 5.852 5.852 5.036 0.816 RESID 72 (S): C 170.208 170.208 172.993 -2.785 RESID 72 (S): CA 52.457 52.457 56.817 -4.360 RESID 72 (S): CB 64.125 64.125 66.245 -2.120 RESID 72 (S): H 9.237 9.237 8.718 0.519 RESID 73 (F): N 117.161 117.161 114.909 2.252 RESID 73 (F): HA 5.371 5.371 5.478 -0.107 RESID 73 (F): C 170.381 170.381 173.535 -3.154 RESID 73 (F): CA 53.797 53.797 55.744 -1.947 RESID 73 (F): CB 38.572 38.572 41.447 -2.875 RESID 73 (F): H 8.093 8.093 8.315 -0.222 RESID 74 (D): N 120.210 120.210 120.921 -0.711 RESID 74 (D): HA 6.154 6.154 5.335 0.819 RESID 74 (D): C 173.653 173.653 174.465 -0.812 RESID 74 (D): CA 50.896 50.896 53.360 -2.464 RESID 74 (D): CB 41.487 41.487 43.851 -2.364 RESID 74 (D): H 8.993 8.993 8.912 0.081 RESID 75 (I): N 121.051 121.051 125.484 -4.433 RESID 75 (I): HA 6.253 6.253 5.032 1.221 RESID 75 (I): C 171.229 171.229 173.191 -1.962 RESID 75 (I): CA 57.521 57.521 59.720 -2.199 RESID 75 (I): CB 41.521 41.521 41.532 -0.011 RESID 75 (I): H 9.681 9.681 7.659 2.022 RESID 76 (K): N 124.693 124.693 126.176 -1.483 RESID 76 (K): HA 4.831 4.831 5.042 -0.211 RESID 76 (K): C 172.283 172.283 175.501 -3.218 RESID 76 (K): CA 53.402 53.402 54.239 -0.837 RESID 76 (K): CB 32.722 32.722 36.574 -3.852 RESID 76 (K): H 8.454 8.454 8.730 -0.276 RESID 77 (S): N 118.916 118.916 116.536 2.380 RESID 77 (S): HA 4.816 4.816 4.619 0.197 RESID 77 (S): C 172.741 172.741 173.757 -1.016 RESID 77 (S): CA 55.341 55.341 59.758 -4.418 RESID 77 (S): CB 61.792 61.792 64.036 -2.244 RESID 77 (S): H 9.236 9.236 8.914 0.322 RESID 78 (V): N 120.723 120.723 122.093 -1.370 RESID 78 (V): HA 4.334 4.334 4.292 0.042 RESID 78 (V): C 172.941 172.941 174.648 -1.707 RESID 78 (V): CA 59.795 59.795 61.492 -1.697 RESID 78 (V): CB 30.268 30.268 33.227 -2.959 RESID 78 (V): H 8.132 8.132 8.308 -0.176 RESID 79 (D): N 119.240 119.240 118.339 0.901 RESID 79 (D): HA 4.741 4.741 4.533 0.208 RESID 79 (D): C 174.199 174.199 176.230 -2.031 RESID 79 (D): CA 51.112 51.112 54.821 -3.709 RESID 79 (D): CB 39.073 39.073 42.393 -3.320 RESID 79 (D): H 8.190 8.190 7.506 0.684 RESID 80 (G): N 108.323 108.323 108.510 -0.187 RESID 80 (G): C 171.858 171.858 173.937 -2.079 RESID 80 (G): CA 43.103 43.103 45.702 -2.599 RESID 80 (G): H 8.275 8.275 7.553 0.722 RESID 81 (S): N 116.291 116.291 113.501 2.790 RESID 81 (S): HA 4.588 4.588 4.005 0.584 RESID 81 (S): C 171.588 171.588 174.034 -2.446 RESID 81 (S): CA 55.552 55.552 59.191 -3.639 RESID 81 (S): CB 61.910 61.910 63.202 -1.292 RESID 81 (S): H 8.201 8.201 7.519 0.682 RESID 82 (A): N 128.019 128.019 124.202 3.817 RESID 82 (A): HA 4.962 4.962 4.347 0.615 RESID 82 (A): C 173.332 173.332 176.465 -3.133 RESID 82 (A): CA 49.079 49.079 51.520 -2.442 RESID 82 (A): CB 16.570 16.570 18.015 -1.444 RESID 82 (A): H 8.613 8.613 8.336 0.277 RESID 83 (N): N 119.651 119.651 118.654 0.997 RESID 83 (N): HA 5.062 5.062 4.879 0.183 RESID 83 (N): C 170.848 170.848 174.629 -3.781 RESID 83 (N): CA 50.760 50.760 52.106 -1.346 RESID 83 (N): CB 38.789 38.789 40.271 -1.482 RESID 83 (N): H 8.153 8.153 7.805 0.348 RESID 84 (E): N 127.150 127.150 122.301 4.849 RESID 84 (E): HA 4.712 4.712 4.487 0.225 RESID 84 (E): C 171.647 171.647 176.021 -4.374 RESID 84 (E): CA 54.772 54.772 56.615 -1.843 RESID 84 (E): CB 28.701 28.701 30.389 -1.688 RESID 84 (E): H 8.122 8.122 8.558 -0.436 RESID 85 (I): N 117.590 117.590 120.773 -3.183 RESID 85 (I): HA 4.633 4.633 4.612 0.021 RESID 85 (I): C 171.902 171.902 173.784 -1.882 RESID 85 (I): CA 58.031 58.031 59.136 -1.105 RESID 85 (I): CB 40.252 40.252 42.342 -2.090 RESID 85 (I): H 8.910 8.910 8.792 0.118 RESID 86 (R): N 116.697 116.697 118.008 -1.311 RESID 86 (R): HA 5.396 5.396 5.152 0.244 RESID 86 (R): C 171.787 171.787 175.272 -3.485 RESID 86 (R): CA 53.115 53.115 54.180 -1.065 RESID 86 (R): CB 32.062 32.062 34.633 -2.571 RESID 86 (R): H 9.149 9.149 8.182 0.967 RESID 87 (F): N 123.607 123.607 119.119 4.488 RESID 87 (F): HA 5.488 5.488 5.050 0.438 RESID 87 (F): CA 53.817 53.817 54.446 -0.629 RESID 87 (F): CB 40.112 40.112 42.557 -2.446 RESID 87 (F): H 9.235 9.235 8.788 0.447 RESID 88 (M): N 129.893 129.893 120.469 9.424 RESID 88 (M): HA 5.836 5.836 5.188 0.648 RESID 88 (M): C 170.768 170.768 173.992 -3.224 RESID 88 (M): CA 51.118 51.118 54.578 -3.460 RESID 88 (M): CB 37.224 37.224 37.091 0.133 RESID 88 (M): H 8.868 8.868 8.719 0.149 RESID 89 (I): N 124.630 124.630 125.382 -0.752 RESID 89 (I): HA 4.538 4.538 4.653 -0.115 RESID 89 (I): C 171.047 171.047 174.577 -3.530 RESID 89 (I): CA 57.971 57.971 58.499 -0.528 RESID 89 (I): CB 38.920 38.920 38.809 0.112 RESID 89 (I): H 9.258 9.258 9.065 0.193 RESID 90 (A): N 128.743 128.743 130.077 -1.334 RESID 90 (A): HA 5.666 5.666 4.901 0.765 RESID 90 (A): C 176.041 176.041 175.634 0.407 RESID 90 (A): CA 46.821 46.821 50.019 -3.198 RESID 90 (A): CB 18.331 18.331 21.357 -3.026 RESID 90 (A): H 8.749 8.749 9.113 -0.364 RESID 91 (E): N 121.616 121.616 125.986 -4.370 RESID 91 (E): HA 4.718 4.718 4.646 0.072 RESID 91 (E): C 174.217 174.217 176.575 -2.358 RESID 91 (E): CA 53.143 53.143 55.038 -1.895 RESID 91 (E): CB 29.847 29.847 32.424 -2.577 RESID 91 (E): H 8.749 8.749 8.746 0.003 RESID 92 (K): N 117.975 117.975 125.803 -7.828 RESID 92 (K): HA 4.369 4.369 4.426 -0.057 RESID 92 (K): C 174.743 174.743 176.421 -1.678 RESID 92 (K): CA 54.360 54.360 56.647 -2.287 RESID 92 (K): CB 30.656 30.656 33.367 -2.711 RESID 92 (K): H 8.014 8.014 8.519 -0.505 RESID 93 (S): N 115.092 115.092 116.793 -1.701 RESID 93 (S): HA 4.215 4.215 4.370 -0.155 RESID 93 (S): C 174.964 174.964 177.177 -2.213 RESID 93 (S): CA 53.874 53.874 57.507 -3.633 RESID 93 (S): CB 61.736 61.736 64.049 -2.313 RESID 93 (S): H 8.083 8.083 8.584 -0.501 RESID 94 (I): N 121.880 121.880 121.558 0.322 RESID 94 (I): HA 4.386 4.386 3.882 0.504 RESID 94 (I): C 174.020 174.020 175.730 -1.710 RESID 94 (I): CA 60.345 60.345 63.283 -2.938 RESID 94 (I): CB 36.001 36.001 37.530 -1.529 RESID 94 (I): H 9.150 9.150 8.792 0.358 RESID 95 (N): N 117.349 117.349 118.365 -1.016 RESID 95 (N): HA 5.055 5.055 4.732 0.323 RESID 95 (N): C 173.659 173.659 176.056 -2.397 RESID 95 (N): CA 49.387 49.387 53.432 -4.045 RESID 95 (N): CB 36.666 36.666 38.977 -2.311 RESID 95 (N): H 8.163 8.163 8.195 -0.032 RESID 96 (G): N 106.957 106.957 107.308 -0.351 RESID 96 (G): C 170.704 170.704 174.025 -3.321 RESID 96 (G): CA 43.319 43.319 44.835 -1.516 RESID 96 (G): H 7.530 7.530 7.856 -0.326 RESID 97 (V): N 119.393 119.393 121.073 -1.680 RESID 97 (V): HA 4.354 4.354 4.000 0.354 RESID 97 (V): C 173.622 173.622 177.283 -3.661 RESID 97 (V): CA 59.142 59.142 62.926 -3.784 RESID 97 (V): CB 30.771 30.771 32.009 -1.238 RESID 97 (V): H 7.650 7.650 7.597 0.053 RESID 98 (G): N 115.075 115.075 110.705 4.370 RESID 98 (G): C 170.065 170.065 173.379 -3.314 RESID 98 (G): CA 42.739 42.739 45.375 -2.636 RESID 98 (G): H 8.712 8.712 8.772 -0.060 RESID 99 (D): N 119.064 119.064 117.316 1.748 RESID 99 (D): HA 4.675 4.675 4.972 -0.297 RESID 99 (D): C 172.502 172.502 175.354 -2.852 RESID 99 (D): CA 50.581 50.581 53.089 -2.508 RESID 99 (D): CB 39.195 39.195 44.298 -5.103 RESID 99 (D): H 8.746 8.746 7.244 1.502 RESID 100 (G): N 109.333 109.333 106.858 2.475 RESID 100 (G): C 167.638 167.638 172.776 -5.138 RESID 100 (G): CA 40.109 40.109 45.711 -5.602 RESID 100 (G): H 8.285 8.285 7.809 0.476 RESID 101 (E): N 120.835 120.835 122.962 -2.127 RESID 101 (E): HA 4.727 4.727 4.910 -0.183 RESID 101 (E): C 173.652 173.652 173.951 -0.299 RESID 101 (E): CA 55.449 55.449 54.691 0.757 RESID 101 (E): CB 31.014 31.014 32.648 -1.633 RESID 101 (E): H 8.339 8.339 7.338 1.001 RESID 102 (H): N 126.597 126.597 123.537 3.060 RESID 102 (H): HA 5.406 5.406 5.420 -0.014 RESID 102 (H): C 174.479 174.479 173.815 0.664 RESID 102 (H): CA 52.912 52.912 54.347 -1.435 RESID 102 (H): CB 33.756 33.756 33.028 0.728 RESID 102 (H): H 10.029 10.029 9.006 1.023 RESID 103 (W): N 125.616 125.616 122.676 2.940 RESID 103 (W): HA 5.031 5.031 5.286 -0.255 RESID 103 (W): C 173.236 173.236 174.953 -1.717 RESID 103 (W): CA 54.833 54.833 55.884 -1.051 RESID 103 (W): CB 29.190 29.190 31.684 -2.494 RESID 103 (W): H 9.242 9.242 9.099 0.143 RESID 104 (V): N 114.086 114.086 118.449 -4.363 RESID 104 (V): HA 6.133 6.133 5.086 1.047 RESID 104 (V): C 173.194 173.194 173.464 -0.270 RESID 104 (V): CA 57.329 57.329 59.362 -2.033 RESID 104 (V): CB 35.443 35.443 35.212 0.231 RESID 104 (V): H 10.273 10.273 8.901 1.372 RESID 105 (Y): N 123.278 123.278 125.307 -2.029 RESID 105 (Y): HA 4.660 4.660 4.809 -0.149 RESID 105 (Y): C 172.030 172.030 174.047 -2.017 RESID 105 (Y): CA 56.722 56.722 56.087 0.635 RESID 105 (Y): CB 40.973 40.973 42.070 -1.097 RESID 105 (Y): H 9.219 9.219 8.560 0.659 RESID 106 (S): N 123.619 123.619 121.084 2.535 RESID 106 (S): HA 5.226 5.226 5.211 0.015 RESID 106 (S): C 170.291 170.291 172.526 -2.235 RESID 106 (S): CA 56.800 56.800 56.022 0.778 RESID 106 (S): CB 61.265 61.265 64.361 -3.096 RESID 106 (S): H 7.768 7.768 8.321 -0.553 RESID 107 (I): N 120.192 120.192 121.926 -1.734 RESID 107 (I): HA 4.759 4.759 4.450 0.309 RESID 107 (I): C 171.471 171.471 173.499 -2.028 RESID 107 (I): CA 57.011 57.011 59.396 -2.385 RESID 107 (I): CB 39.759 39.759 41.163 -1.404 RESID 107 (I): H 8.942 8.942 8.829 0.113 RESID 108 (T): N 118.723 118.723 116.288 2.435 RESID 108 (T): HA 5.017 5.017 4.924 0.093 RESID 108 (T): C 170.359 170.359 173.501 -3.142 RESID 108 (T): CA 56.686 56.686 58.915 -2.229 RESID 108 (T): CB 67.488 67.488 69.698 -2.210 RESID 108 (T): H 8.718 8.718 8.264 0.454 RESID 109 (P): HA 4.410 4.410 4.564 -0.154 RESID 109 (P): C 171.443 171.443 175.513 -4.070 RESID 109 (P): CA 59.824 59.824 62.637 -2.813 RESID 109 (P): CB 29.978 29.978 33.374 -3.396 RESID 110 (D): N 122.785 122.785 118.189 4.596 RESID 110 (D): HA 5.148 5.148 4.904 0.244 RESID 110 (D): C 174.113 174.113 176.054 -1.941 RESID 110 (D): CA 50.056 50.056 52.901 -2.845 RESID 110 (D): CB 40.689 40.689 43.957 -3.268 RESID 110 (D): H 9.061 9.061 8.377 0.684 RESID 111 (S): N 112.595 112.595 114.183 -1.588 RESID 111 (S): HA 4.432 4.432 4.801 -0.369 RESID 111 (S): CA 58.333 58.333 58.255 0.077 RESID 111 (S): CB 61.046 61.046 64.446 -3.400 RESID 111 (S): H 8.435 8.435 8.454 -0.019 RESID 112 (S): N 116.615 116.615 117.424 -0.809 RESID 112 (S): HA 4.862 4.862 4.630 0.232 RESID 112 (S): C 170.519 170.519 173.149 -2.630 RESID 112 (S): CA 54.017 54.017 57.652 -3.635 RESID 112 (S): CB 62.948 62.948 64.646 -1.698 RESID 112 (S): H 8.035 8.035 8.046 -0.011 RESID 113 (W): N 120.576 120.576 126.848 -6.272 RESID 113 (W): HA 4.554 4.554 4.769 -0.215 RESID 113 (W): C 174.599 174.599 174.991 -0.392 RESID 113 (W): CA 56.882 56.882 56.782 0.100 RESID 113 (W): CB 27.360 27.360 29.175 -1.815 RESID 113 (W): H 8.318 8.318 8.470 -0.152 RESID 114 (K): N 123.372 123.372 126.635 -3.263 RESID 114 (K): HA 4.894 4.894 4.703 0.191 RESID 114 (K): C 172.772 172.772 174.804 -2.032 RESID 114 (K): CA 52.948 52.948 55.539 -2.591 RESID 114 (K): CB 34.250 34.250 36.444 -2.194 RESID 114 (K): H 8.782 8.782 8.427 0.355 RESID 115 (T): N 120.929 120.929 118.231 2.698 RESID 115 (T): HA 5.226 5.226 4.795 0.431 RESID 115 (T): C 171.778 171.778 174.860 -3.082 RESID 115 (T): CA 59.671 59.671 62.395 -2.724 RESID 115 (T): CB 66.938 66.938 69.318 -2.380 RESID 115 (T): H 8.689 8.689 8.445 0.244 RESID 116 (I): N 131.929 131.929 129.181 2.748 RESID 116 (I): HA 4.184 4.184 4.191 -0.007 RESID 116 (I): C 171.012 171.012 174.620 -3.608 RESID 116 (I): CA 56.357 56.357 60.901 -4.544 RESID 116 (I): CB 34.331 34.331 37.983 -3.652 RESID 116 (I): H 9.470 9.470 9.103 0.367 RESID 117 (E): N 124.514 124.514 127.750 -3.236 RESID 117 (E): HA 4.870 4.870 4.782 0.088 RESID 117 (E): C 173.332 173.332 175.525 -2.193 RESID 117 (E): CA 51.798 51.798 54.471 -2.674 RESID 117 (E): CB 29.693 29.693 30.678 -0.985 RESID 117 (E): H 8.089 8.089 8.563 -0.474 RESID 118 (I): N 125.005 125.005 118.968 6.037 RESID 118 (I): HA 4.423 4.423 4.577 -0.154 RESID 118 (I): C 171.765 171.765 173.753 -1.988 RESID 118 (I): CA 55.640 55.640 56.931 -1.291 RESID 118 (I): CB 37.429 37.429 38.177 -0.748 RESID 118 (I): H 9.322 9.322 8.280 1.042 RESID 119 (P): HA 4.837 4.837 4.674 0.163 RESID 119 (P): C 176.780 176.780 178.279 -1.499 RESID 119 (P): CA 59.404 59.404 63.670 -4.266 RESID 119 (P): CB 29.065 29.065 32.089 -3.024 RESID 120 (F): N 124.627 124.627 115.661 8.966 RESID 120 (F): HA 4.994 4.994 4.474 0.520 RESID 120 (F): C 175.402 175.402 175.393 0.009 RESID 120 (F): CA 59.272 59.272 58.262 1.010 RESID 120 (F): CB 35.245 35.245 37.602 -2.357 RESID 120 (F): H 8.160 8.160 7.778 0.382 RESID 121 (S): N 110.551 110.551 113.717 -3.166 RESID 121 (S): HA 4.647 4.647 3.791 0.856 RESID 121 (S): C 173.187 173.187 174.110 -0.923 RESID 121 (S): CA 57.359 57.359 58.626 -1.266 RESID 121 (S): CB 60.639 60.639 61.835 -1.196 RESID 121 (S): H 8.367 8.367 7.956 0.411 RESID 122 (S): N 117.166 117.166 113.495 3.671 RESID 122 (S): HA 4.946 4.946 1.051 3.895 RESID 122 (S): C 172.296 172.296 174.014 -1.718 RESID 122 (S): CA 57.525 57.525 58.062 -0.537 RESID 122 (S): CB 61.716 61.716 60.841 0.875 RESID 122 (S): H 8.537 8.537 7.955 0.582 RESID 123 (F): N 119.840 119.840 112.403 7.437 RESID 123 (F): HA 4.647 4.647 4.102 0.545 RESID 123 (F): C 173.527 173.527 174.135 -0.608 RESID 123 (F): CA 58.778 58.778 59.054 -0.276 RESID 123 (F): CB 38.547 38.547 36.270 2.277 RESID 123 (F): H 7.807 7.807 7.578 0.229 RESID 124 (R): N 120.098 120.098 122.066 -1.968 RESID 124 (R): HA 5.341 5.341 4.923 0.418 RESID 124 (R): C 172.631 172.631 175.775 -3.144 RESID 124 (R): CA 51.325 51.325 54.650 -3.325 RESID 124 (R): CB 30.721 30.721 31.526 -0.805 RESID 124 (R): H 9.297 9.297 8.342 0.955 RESID 125 (R): N 126.739 126.739 124.541 2.198 RESID 125 (R): HA 2.962 2.962 4.454 -1.492 RESID 125 (R): C 174.319 174.319 176.750 -2.431 RESID 125 (R): CA 55.036 55.036 55.486 -0.450 RESID 125 (R): CB 27.348 27.348 30.395 -3.047 RESID 125 (R): H 8.611 8.611 8.991 -0.380 RESID 126 (R): N 126.556 126.556 125.036 1.520 RESID 126 (R): HA 3.964 3.964 4.225 -0.261 RESID 126 (R): C 174.021 174.021 176.316 -2.295 RESID 126 (R): CA 55.538 55.538 54.925 0.613 RESID 126 (R): CB 29.739 29.739 28.326 1.413 RESID 126 (R): H 7.917 7.917 8.375 -0.458 RESID 127 (L): N 124.550 124.550 122.052 2.498 RESID 127 (L): HA 4.654 4.654 4.053 0.601 RESID 127 (L): C 175.775 175.775 177.197 -1.422 RESID 127 (L): CA 53.208 53.208 57.137 -3.929 RESID 127 (L): CB 41.378 41.378 41.569 -0.191 RESID 127 (L): H 8.817 8.817 7.790 1.027 RESID 128 (D): N 116.209 116.209 117.729 -1.520 RESID 128 (D): HA 4.549 4.549 4.560 -0.011 RESID 128 (D): C 172.491 172.491 176.577 -4.086 RESID 128 (D): CA 52.492 52.492 56.206 -3.714 RESID 128 (D): CB 36.582 36.582 40.940 -4.358 RESID 128 (D): H 9.072 9.072 8.278 0.794 RESID 129 (Y): N 119.329 119.329 118.122 1.207 RESID 129 (Y): HA 4.353 4.353 4.653 -0.300 RESID 129 (Y): C 169.992 169.992 174.536 -4.544 RESID 129 (Y): CA 56.345 56.345 58.192 -1.847 RESID 129 (Y): CB 38.447 38.447 40.592 -2.145 RESID 129 (Y): H 7.002 7.002 7.768 -0.766 RESID 130 (Q): N 121.469 121.469 121.787 -0.318 RESID 130 (Q): HA 3.909 3.909 4.648 -0.739 RESID 130 (Q): C 170.223 170.223 173.914 -3.691 RESID 130 (Q): CA 49.789 49.789 53.340 -3.551 RESID 130 (Q): CB 29.625 29.625 29.467 0.158 RESID 130 (Q): H 6.288 6.288 8.168 -1.880 RESID 132 (P): HA 4.410 4.410 4.530 -0.120 RESID 132 (P): C 175.720 175.720 177.406 -1.686 RESID 132 (P): CA 62.073 62.073 63.388 -1.315 RESID 132 (P): CB 29.115 29.115 32.816 -3.701 RESID 133 (G): N 104.558 104.558 108.192 -3.634 RESID 133 (G): C 171.229 171.229 173.260 -2.031 RESID 133 (G): CA 42.515 42.515 44.702 -2.187 RESID 133 (G): H 8.298 8.298 8.483 -0.185 RESID 134 (Q): N 116.684 116.684 117.251 -0.567 RESID 134 (Q): HA 4.367 4.367 4.574 -0.207 RESID 134 (Q): C 172.815 172.815 173.963 -1.148 RESID 134 (Q): CA 53.804 53.804 54.332 -0.528 RESID 134 (Q): CB 24.866 24.866 32.352 -7.486 RESID 134 (Q): H 7.273 7.273 7.680 -0.407 RESID 135 (D): N 118.688 118.688 121.193 -2.505 RESID 135 (D): HA 4.362 4.362 4.563 -0.201 RESID 135 (D): C 174.301 174.301 175.605 -1.304 RESID 135 (D): CA 51.810 51.810 55.587 -3.777 RESID 135 (D): CB 36.904 36.904 40.782 -3.878 RESID 135 (D): H 8.844 8.844 8.598 0.246 RESID 136 (M): N 114.721 114.721 120.828 -6.107 RESID 136 (M): HA 4.035 4.035 5.085 -1.050 RESID 136 (M): C 174.252 174.252 175.986 -1.734 RESID 136 (M): CA 54.461 54.461 54.321 0.140 RESID 136 (M): CB 29.439 29.439 32.294 -2.855 RESID 136 (M): H 7.585 7.585 8.218 -0.633 RESID 137 (S): N 118.130 118.130 116.220 1.910 RESID 137 (S): HA 4.392 4.392 4.473 -0.081 RESID 137 (S): C 174.811 174.811 176.089 -1.278 RESID 137 (S): CA 57.841 57.841 58.830 -0.989 RESID 137 (S): CB 62.369 62.369 63.473 -1.104 RESID 137 (S): H 9.140 9.140 8.864 0.276 RESID 138 (G): N 114.534 114.534 110.789 3.745 RESID 138 (G): C 170.903 170.903 173.505 -2.602 RESID 138 (G): CA 44.197 44.197 45.795 -1.598 RESID 138 (G): H 10.549 10.549 8.842 1.707 RESID 139 (T): N 112.564 112.564 113.745 -1.181 RESID 139 (T): HA 4.538 4.538 4.724 -0.186 RESID 139 (T): C 168.086 168.086 172.913 -4.827 RESID 139 (T): CA 57.132 57.132 59.479 -2.347 RESID 139 (T): CB 68.854 68.854 70.655 -1.801 RESID 139 (T): H 8.504 8.504 7.520 0.984 RESID 140 (L): N 129.971 129.971 123.417 6.554 RESID 140 (L): HA 3.771 3.771 4.455 -0.684 RESID 140 (L): C 172.175 172.175 175.522 -3.347 RESID 140 (L): CA 51.335 51.335 53.481 -2.146 RESID 140 (L): CB 35.872 35.872 41.248 -5.376 RESID 140 (L): H 7.900 7.900 7.983 -0.083 RESID 141 (D): N 132.200 132.200 127.239 4.961 RESID 141 (D): HA 4.704 4.704 4.766 -0.062 RESID 141 (D): C 172.137 172.137 175.820 -3.683 RESID 141 (D): CA 51.692 51.692 53.470 -1.778 RESID 141 (D): CB 38.561 38.561 40.797 -2.236 RESID 141 (D): H 9.101 9.101 8.919 0.182 RESID 142 (L): N 122.667 122.667 123.063 -0.396 RESID 142 (L): HA 3.740 3.740 4.074 -0.334 RESID 142 (L): CA 53.747 53.747 54.929 -1.183 RESID 142 (L): CB 39.898 39.898 40.454 -0.556 RESID 142 (L): H 7.799 7.799 7.882 -0.083 RESID 143 (D): N 112.789 112.789 116.247 -3.458 RESID 143 (D): HA 4.916 4.916 4.411 0.505 RESID 143 (D): C 173.547 173.547 176.420 -2.873 RESID 143 (D): CA 51.101 51.101 56.008 -4.907 RESID 143 (D): CB 37.298 37.298 40.653 -3.355 RESID 143 (D): H 8.473 8.473 8.123 0.350 RESID 144 (N): N 120.743 120.743 117.026 3.717 RESID 144 (N): HA 5.079 5.079 4.812 0.267 RESID 144 (N): C 171.278 171.278 173.152 -1.874 RESID 144 (N): CA 49.474 49.474 52.807 -3.333 RESID 144 (N): CB 38.179 38.179 39.960 -1.781 RESID 144 (N): H 7.867 7.867 7.846 0.021 RESID 145 (I): N 122.844 122.844 119.243 3.601 RESID 145 (I): HA 3.840 3.840 4.397 -0.557 RESID 145 (I): C 172.420 172.420 175.571 -3.151 RESID 145 (I): CA 57.861 57.861 59.696 -1.835 RESID 145 (I): CB 33.407 33.407 37.908 -4.501 RESID 145 (I): H 8.770 8.770 8.125 0.645 RESID 146 (D): N 125.428 125.428 125.158 0.270 RESID 146 (D): HA 4.653 4.653 4.789 -0.136 RESID 146 (D): C 172.931 172.931 175.470 -2.539 RESID 146 (D): CA 53.352 53.352 55.241 -1.889 RESID 146 (D): CB 43.912 43.912 44.249 -0.337 RESID 146 (D): H 9.355 9.355 8.881 0.474 RESID 147 (S): N 108.442 108.442 111.349 -2.907 RESID 147 (S): HA 5.054 5.054 5.563 -0.509 RESID 147 (S): C 169.957 169.957 172.693 -2.736 RESID 147 (S): CA 54.584 54.584 56.856 -2.272 RESID 147 (S): CB 62.518 62.518 66.714 -4.196 RESID 147 (S): H 7.927 7.927 7.614 0.313 RESID 148 (I): N 110.150 110.150 115.578 -5.428 RESID 148 (I): HA 5.649 5.649 5.152 0.497 RESID 148 (I): C 171.932 171.932 173.832 -1.900 RESID 148 (I): CA 56.622 56.622 59.231 -2.609 RESID 148 (I): CB 38.713 38.713 40.999 -2.286 RESID 148 (I): H 8.043 8.043 8.469 -0.426 RESID 149 (H): N 118.612 118.612 121.348 -2.736 RESID 149 (H): HA 6.490 6.490 5.330 1.160 RESID 149 (H): C 174.287 174.287 173.750 0.537 RESID 149 (H): CA 51.902 51.902 54.426 -2.524 RESID 149 (H): CB 33.959 33.959 35.170 -1.211 RESID 149 (H): H 9.331 9.331 8.748 0.583 RESID 150 (F): N 117.037 117.037 119.333 -2.296 RESID 150 (F): HA 5.530 5.530 4.779 0.751 RESID 150 (F): C 172.808 172.808 174.538 -1.730 RESID 150 (F): CA 56.503 56.503 56.957 -0.454 RESID 150 (F): CB 39.280 39.280 41.900 -2.620 RESID 150 (F): H 8.788 8.788 8.047 0.741 RESID 151 (M): N 119.781 119.781 118.247 1.534 RESID 151 (M): HA 4.664 4.664 4.169 0.495 RESID 151 (M): C 170.282 170.282 173.465 -3.183 RESID 151 (M): CA 52.146 52.146 54.283 -2.137 RESID 151 (M): CB 34.947 34.947 36.810 -1.863 RESID 151 (M): H 9.761 9.761 8.574 1.187 RESID 152 (Y): N 117.149 117.149 119.067 -1.918 RESID 152 (Y): HA 4.076 4.076 4.687 -0.611 RESID 152 (Y): C 171.554 171.554 174.836 -3.282 RESID 152 (Y): CA 55.345 55.345 56.279 -0.934 RESID 152 (Y): CB 36.904 36.904 36.981 -0.077 RESID 152 (Y): H 6.275 6.275 8.494 -2.219 RESID 153 (A): N 121.523 121.523 122.280 -0.757 RESID 153 (A): HA 4.163 4.163 4.291 -0.128 RESID 153 (A): C 173.777 173.777 176.873 -3.096 RESID 153 (A): CA 49.185 49.185 52.861 -3.676 RESID 153 (A): CB 19.965 19.965 19.236 0.729 RESID 153 (A): H 10.019 10.019 8.329 1.690 RESID 154 (N): N 114.643 114.643 115.766 -1.123 RESID 154 (N): HA 5.184 5.184 4.955 0.229 RESID 154 (N): C 173.267 173.267 174.568 -1.301 RESID 154 (N): CA 49.915 49.915 52.922 -3.007 RESID 154 (N): CB 36.713 36.713 40.662 -3.949 RESID 154 (N): H 8.141 8.141 8.043 0.098 RESID 156 (K): N 119.099 119.099 121.831 -2.732 RESID 156 (K): HA 4.738 4.738 4.046 0.692 RESID 156 (K): C 173.965 173.965 176.106 -2.141 RESID 156 (K): CA 53.872 53.872 56.797 -2.925 RESID 156 (K): CB 30.426 30.426 32.523 -2.097 RESID 156 (K): H 8.298 8.298 8.127 0.171 RESID 157 (S): N 115.584 115.584 117.783 -2.199 RESID 157 (S): HA 5.055 5.055 3.622 1.433 RESID 157 (S): C 169.925 169.925 174.552 -4.627 RESID 157 (S): CA 55.617 55.617 59.103 -3.486 RESID 157 (S): CB 63.180 63.180 63.237 -0.057 RESID 157 (S): H 8.240 8.240 8.261 -0.021 RESID 158 (G): N 108.219 108.219 112.260 -4.041 RESID 158 (G): C 168.322 168.322 171.193 -2.871 RESID 158 (G): CA 43.565 43.565 45.365 -1.800 RESID 158 (G): H 6.942 6.942 7.462 -0.520 RESID 159 (K): N 116.608 116.608 117.791 -1.183 RESID 159 (K): HA 5.521 5.521 5.425 0.096 RESID 159 (K): C 172.966 172.966 174.688 -1.722 RESID 159 (K): CA 53.141 53.141 55.143 -2.002 RESID 159 (K): CB 34.705 34.705 36.475 -1.770 RESID 159 (K): H 7.925 7.925 7.887 0.038 RESID 160 (F): N 121.804 121.804 117.993 3.811 RESID 160 (F): HA 5.525 5.525 5.110 0.415 RESID 160 (F): C 168.125 168.125 173.793 -5.668 RESID 160 (F): CA 53.315 53.315 56.811 -3.496 RESID 160 (F): CB 39.051 39.051 43.595 -4.544 RESID 160 (F): H 8.834 8.834 9.172 -0.338 RESID 161 (V): N 119.787 119.787 116.355 3.432 RESID 161 (V): HA 5.378 5.378 5.358 0.020 RESID 161 (V): C 170.736 170.736 174.598 -3.862 RESID 161 (V): CA 56.656 56.656 59.902 -3.246 RESID 161 (V): CB 31.937 31.937 35.035 -3.098 RESID 161 (V): H 9.277 9.277 9.030 0.247 RESID 162 (V): N 121.357 121.357 116.953 4.404 RESID 162 (V): HA 5.967 5.967 5.461 0.506 RESID 162 (V): C 170.928 170.928 174.305 -3.377 RESID 162 (V): CA 55.686 55.686 58.785 -3.099 RESID 162 (V): CB 33.842 33.842 35.587 -1.745 RESID 162 (V): H 8.453 8.453 8.923 -0.470 RESID 163 (D): N 119.088 119.088 122.855 -3.767 RESID 163 (D): HA 5.579 5.579 5.506 0.073 RESID 163 (D): C 172.563 172.563 175.512 -2.949 RESID 163 (D): CA 49.482 49.482 52.504 -3.022 RESID 163 (D): CB 42.463 42.463 45.454 -2.991 RESID 163 (D): H 9.233 9.233 8.770 0.463 RESID 164 (N): N 117.316 117.316 116.605 0.711 RESID 164 (N): HA 4.649 4.649 4.620 0.029 RESID 164 (N): C 170.940 170.940 174.009 -3.069 RESID 164 (N): CA 52.672 52.672 54.260 -1.588 RESID 164 (N): CB 35.395 35.395 37.975 -2.580 RESID 164 (N): H 9.864 9.864 8.705 1.159 RESID 165 (I): N 118.660 118.660 119.913 -1.253 RESID 165 (I): HA 5.439 5.439 4.679 0.760 RESID 165 (I): C 173.336 173.336 175.658 -2.322 RESID 165 (I): CA 59.155 59.155 62.105 -2.950 RESID 165 (I): CB 35.187 35.187 37.178 -1.991 RESID 165 (I): H 8.716 8.716 8.349 0.367 RESID 166 (K): N 127.896 127.896 125.607 2.289 RESID 166 (K): HA 5.178 5.178 5.194 -0.016 RESID 166 (K): C 170.453 170.453 174.850 -4.397 RESID 166 (K): CA 52.524 52.524 54.243 -1.719 RESID 166 (K): CB 35.246 35.246 36.321 -1.075 RESID 166 (K): H 9.921 9.921 8.887 1.034 RESID 167 (L): N 120.747 120.747 115.241 5.506 RESID 167 (L): HA 4.836 4.836 5.183 -0.347 RESID 167 (L): C 173.703 173.703 174.706 -1.003 RESID 167 (L): CA 50.579 50.579 53.405 -2.826 RESID 167 (L): CB 40.711 40.711 45.862 -5.151 RESID 167 (L): H 8.552 8.552 8.586 -0.034 RESID 168 (I): N 116.914 116.914 120.791 -3.877 RESID 168 (I): HA 4.989 4.989 4.680 0.309 RESID 168 (I): C 173.923 173.923 174.149 -0.226 RESID 168 (I): CA 57.376 57.376 58.505 -1.129 RESID 168 (I): CB 38.938 38.938 40.946 -2.008 RESID 168 (I): H 8.523 8.523 8.433 0.090 RESID 169 (G): N 114.527 114.527 114.030 0.497 RESID 169 (G): C 169.252 169.252 171.502 -2.250 RESID 169 (G): CA 42.925 42.925 45.193 -2.268 RESID 169 (G): H 8.942 8.942 7.609 1.333 RESID 170 (A): N 123.678 123.678 122.395 1.283 RESID 170 (A): HA 4.424 4.424 4.609 -0.185 RESID 170 (A): C 174.985 174.985 177.339 -2.354 RESID 170 (A): CA 49.344 49.344 51.546 -2.202 RESID 170 (A): CB 17.087 17.087 20.580 -3.493 RESID 170 (A): H 8.321 8.321 8.669 -0.348 RESID 171 (L): N 122.139 122.139 121.734 0.405 RESID 171 (L): HA 4.405 4.405 4.504 -0.099 RESID 171 (L): C 174.478 174.478 176.066 -1.588 RESID 171 (L): CA 52.634 52.634 55.701 -3.067 RESID 171 (L): CB 40.111 40.111 41.267 -1.156 RESID 171 (L): H 8.182 8.182 8.707 -0.525 N HA C CA CB H RESID 3 (S): -0.595 ----- -1.759 ----- ----- -0.389 RESID 6 (G): 3.041 ----- -2.958 -1.052 ----- 0.159 RESID 7 (E): -2.747 0.941 -3.285 -3.841 1.523 0.436 RESID 8 (K): -3.550 -0.069 -3.076 -2.223 -2.112 -0.400 RESID 9 (M): 3.645 0.181 -2.998 -2.409 -4.307 0.171 RESID 10 (L): 1.659 0.160 -2.214 -2.425 -2.702 0.765 RESID 11 (D): -1.792 -0.041 -3.173 -0.516 -3.607 0.152 RESID 12 (D): -0.680 -0.047 -0.629 -1.991 -2.702 -0.522 RESID 13 (F): 2.308 0.005 -3.482 -0.351 -4.838 1.097 RESID 14 (E): -5.511 0.799 -2.134 -5.555 -4.302 -0.213 RESID 15 (G): 1.128 ----- -2.803 -3.207 ----- 0.009 RESID 16 (V): 1.288 0.034 -2.246 -2.324 -3.943 0.223 RESID 17 (L): 0.289 0.501 -1.820 -3.174 -3.678 0.055 RESID 18 (N): 5.877 0.667 -1.863 -1.241 -1.722 2.002 RESID 19 (W): 1.392 -0.147 -2.259 0.507 -4.139 -0.132 RESID 20 (G): 3.033 ----- -1.987 -4.751 ----- 0.528 RESID 21 (S): -1.552 0.584 -3.108 -1.824 -1.935 0.414 RESID 22 (Y): -2.963 0.298 -2.214 -3.600 -2.363 0.723 RESID 23 (S): -5.356 -0.027 -3.338 -2.033 -4.713 -0.015 RESID 24 (G): -3.799 ----- -3.228 -3.134 ----- -0.624 RESID 25 (E): -4.079 -0.424 -2.110 -1.907 -4.879 1.395 RESID 26 (G): -2.036 ----- -1.999 -2.626 ----- 0.118 RESID 27 (A): 0.845 0.329 -1.059 -1.931 -3.389 -0.582 RESID 28 (K): -2.036 0.309 -3.304 -3.686 -1.591 0.003 RESID 29 (V): -7.408 0.308 -5.574 -4.022 -2.330 -0.344 RESID 30 (S): 0.210 0.047 -2.289 -2.447 -1.994 -0.513 RESID 31 (T): -3.023 0.089 -2.328 -4.016 -1.243 0.127 RESID 32 (K): -3.285 -0.035 -3.159 -1.781 -2.574 -0.426 RESID 33 (I): 2.212 0.194 -2.327 -3.149 -5.279 0.235 RESID 34 (V): -2.003 0.255 -2.145 -2.870 -0.450 -0.397 RESID 35 (S): 0.265 -0.047 ----- 0.279 -3.453 -0.011 RESID 36 (G): 5.012 ----- -2.870 -3.622 ----- 1.379 RESID 37 (K): 9.812 -0.683 -1.809 -2.033 -4.226 0.088 RESID 38 (T): -0.541 -0.025 -2.221 -4.391 -2.892 -0.577 RESID 40 (N): 7.099 0.412 -1.398 -1.261 -2.756 2.145 RESID 41 (G): 5.886 ----- -5.449 -2.427 ----- 1.180 RESID 42 (M): -0.329 -0.269 -2.665 -2.277 -3.396 -1.299 RESID 43 (E): 1.922 -0.388 -2.043 -2.626 -2.776 0.425 RESID 44 (V): 4.695 -0.610 -1.903 -1.638 -5.463 -0.030 RESID 45 (S): -2.542 -0.655 -2.202 -2.277 -3.858 -0.656 RESID 46 (Y): 0.903 -0.239 -2.202 -3.287 -3.753 -0.657 RESID 47 (T): -1.015 0.656 -2.500 -4.470 -0.334 0.572 RESID 48 (G): 0.878 ----- -1.334 -1.297 ----- 0.104 RESID 49 (T): -4.161 0.388 -2.222 -2.142 -2.412 0.985 RESID 51 (D): 0.538 0.117 -3.116 -1.711 -2.752 0.508 RESID 52 (G): -0.785 ----- -3.548 -1.991 ----- -0.805 RESID 53 (Y): -1.827 -0.831 -3.995 -3.693 -0.650 -1.242 RESID 54 (W): -6.741 -0.403 -4.199 -2.938 -1.746 -1.239 RESID 55 (G): 2.155 ----- -4.335 -1.986 ----- 0.682 RESID 56 (T): -2.920 1.251 -2.747 -4.790 -3.240 1.194 RESID 57 (V): -0.805 0.995 -4.945 -5.195 -2.557 0.712 RESID 58 (Y): 4.509 -0.770 -1.369 -5.351 -6.855 0.381 RESID 59 (S): -1.004 -0.737 -3.480 -1.089 -3.874 -0.664 RESID 60 (L): -4.115 -0.526 -1.918 -3.832 -2.824 -0.232 RESID 61 (P): ----- 0.207 -2.985 -3.045 -2.815 ----- RESID 62 (D): -2.082 -0.048 -3.052 -3.242 -2.816 -1.292 RESID 63 (G): 4.241 ----- -1.879 -1.488 ----- -0.256 RESID 64 (D): -2.472 0.156 -0.818 -1.472 -4.867 0.047 RESID 65 (W): 7.510 0.606 -3.931 -4.277 -2.976 0.738 RESID 66 (S): -3.484 -0.213 ----- -1.097 -2.126 0.866 RESID 70 (K): 2.824 -0.389 -4.303 -4.069 -1.827 0.952 RESID 71 (I): -1.975 0.744 -4.729 -4.078 -0.846 -0.578 RESID 72 (S): 5.021 0.816 -2.785 -4.360 -2.120 0.519 RESID 73 (F): 2.252 -0.107 -3.154 -1.947 -2.875 -0.222 RESID 74 (D): -0.711 0.819 -0.812 -2.464 -2.364 0.081 RESID 75 (I): -4.433 1.221 -1.962 -2.199 -0.011 2.022 RESID 76 (K): -1.483 -0.211 -3.218 -0.837 -3.852 -0.276 RESID 77 (S): 2.380 0.197 -1.016 -4.418 -2.244 0.322 RESID 78 (V): -1.370 0.042 -1.707 -1.697 -2.959 -0.176 RESID 79 (D): 0.901 0.208 -2.031 -3.709 -3.320 0.684 RESID 80 (G): -0.187 ----- -2.079 -2.599 ----- 0.722 RESID 81 (S): 2.790 0.584 -2.446 -3.639 -1.292 0.682 RESID 82 (A): 3.817 0.615 -3.133 -2.442 -1.444 0.277 RESID 83 (N): 0.997 0.183 -3.781 -1.346 -1.482 0.348 RESID 84 (E): 4.849 0.225 -4.374 -1.843 -1.688 -0.436 RESID 85 (I): -3.183 0.021 -1.882 -1.105 -2.090 0.118 RESID 86 (R): -1.311 0.244 -3.485 -1.065 -2.571 0.967 RESID 87 (F): 4.488 0.438 ----- -0.629 -2.446 0.447 RESID 88 (M): 9.424 0.648 -3.224 -3.460 0.133 0.149 RESID 89 (I): -0.752 -0.115 -3.530 -0.528 0.112 0.193 RESID 90 (A): -1.334 0.765 0.407 -3.198 -3.026 -0.364 RESID 91 (E): -4.370 0.072 -2.358 -1.895 -2.577 0.003 RESID 92 (K): -7.828 -0.057 -1.678 -2.287 -2.711 -0.505 RESID 93 (S): -1.701 -0.155 -2.213 -3.633 -2.313 -0.501 RESID 94 (I): 0.322 0.504 -1.710 -2.938 -1.529 0.358 RESID 95 (N): -1.016 0.323 -2.397 -4.045 -2.311 -0.032 RESID 96 (G): -0.351 ----- -3.321 -1.516 ----- -0.326 RESID 97 (V): -1.680 0.354 -3.661 -3.784 -1.238 0.053 RESID 98 (G): 4.370 ----- -3.314 -2.636 ----- -0.060 RESID 99 (D): 1.748 -0.297 -2.852 -2.508 -5.103 1.502 RESID 100 (G): 2.475 ----- -5.138 -5.602 ----- 0.476 RESID 101 (E): -2.127 -0.183 -0.299 0.757 -1.633 1.001 RESID 102 (H): 3.060 -0.014 0.664 -1.435 0.728 1.023 RESID 103 (W): 2.940 -0.255 -1.717 -1.051 -2.494 0.143 RESID 104 (V): -4.363 1.047 -0.270 -2.033 0.231 1.372 RESID 105 (Y): -2.029 -0.149 -2.017 0.635 -1.097 0.659 RESID 106 (S): 2.535 0.015 -2.235 0.778 -3.096 -0.553 RESID 107 (I): -1.734 0.309 -2.028 -2.385 -1.404 0.113 RESID 108 (T): 2.435 0.093 -3.142 -2.229 -2.210 0.454 RESID 109 (P): ----- -0.154 -4.070 -2.813 -3.396 ----- RESID 110 (D): 4.596 0.244 -1.941 -2.845 -3.268 0.684 RESID 111 (S): -1.588 -0.369 ----- 0.077 -3.400 -0.019 RESID 112 (S): -0.809 0.232 -2.630 -3.635 -1.698 -0.011 RESID 113 (W): -6.272 -0.215 -0.392 0.100 -1.815 -0.152 RESID 114 (K): -3.263 0.191 -2.032 -2.591 -2.194 0.355 RESID 115 (T): 2.698 0.431 -3.082 -2.724 -2.380 0.244 RESID 116 (I): 2.748 -0.007 -3.608 -4.544 -3.652 0.367 RESID 117 (E): -3.236 0.088 -2.193 -2.674 -0.985 -0.474 RESID 118 (I): 6.037 -0.154 -1.988 -1.291 -0.748 1.042 RESID 119 (P): ----- 0.163 -1.499 -4.266 -3.024 ----- RESID 120 (F): 8.966 0.520 0.009 1.010 -2.357 0.382 RESID 121 (S): -3.166 0.856 -0.923 -1.266 -1.196 0.411 RESID 122 (S): 3.671 3.895 -1.718 -0.537 0.875 0.582 RESID 123 (F): 7.437 0.545 -0.608 -0.276 2.277 0.229 RESID 124 (R): -1.968 0.418 -3.144 -3.325 -0.805 0.955 RESID 125 (R): 2.198 -1.492 -2.431 -0.450 -3.047 -0.380 RESID 126 (R): 1.520 -0.261 -2.295 0.613 1.413 -0.458 RESID 127 (L): 2.498 0.601 -1.422 -3.929 -0.191 1.027 RESID 128 (D): -1.520 -0.011 -4.086 -3.714 -4.358 0.794 RESID 129 (Y): 1.207 -0.300 -4.544 -1.847 -2.145 -0.766 RESID 130 (Q): -0.318 -0.739 -3.691 -3.551 0.158 -1.880 RESID 132 (P): ----- -0.120 -1.686 -1.315 -3.701 ----- RESID 133 (G): -3.634 ----- -2.031 -2.187 ----- -0.185 RESID 134 (Q): -0.567 -0.207 -1.148 -0.528 -7.486 -0.407 RESID 135 (D): -2.505 -0.201 -1.304 -3.777 -3.878 0.246 RESID 136 (M): -6.107 -1.050 -1.734 0.140 -2.855 -0.633 RESID 137 (S): 1.910 -0.081 -1.278 -0.989 -1.104 0.276 RESID 138 (G): 3.745 ----- -2.602 -1.598 ----- 1.707 RESID 139 (T): -1.181 -0.186 -4.827 -2.347 -1.801 0.984 RESID 140 (L): 6.554 -0.684 -3.347 -2.146 -5.376 -0.083 RESID 141 (D): 4.961 -0.062 -3.683 -1.778 -2.236 0.182 RESID 142 (L): -0.396 -0.334 ----- -1.183 -0.556 -0.083 RESID 143 (D): -3.458 0.505 -2.873 -4.907 -3.355 0.350 RESID 144 (N): 3.717 0.267 -1.874 -3.333 -1.781 0.021 RESID 145 (I): 3.601 -0.557 -3.151 -1.835 -4.501 0.645 RESID 146 (D): 0.270 -0.136 -2.539 -1.889 -0.337 0.474 RESID 147 (S): -2.907 -0.509 -2.736 -2.272 -4.196 0.313 RESID 148 (I): -5.428 0.497 -1.900 -2.609 -2.286 -0.426 RESID 149 (H): -2.736 1.160 0.537 -2.524 -1.211 0.583 RESID 150 (F): -2.296 0.751 -1.730 -0.454 -2.620 0.741 RESID 151 (M): 1.534 0.495 -3.183 -2.137 -1.863 1.187 RESID 152 (Y): -1.918 -0.611 -3.282 -0.934 -0.077 -2.219 RESID 153 (A): -0.757 -0.128 -3.096 -3.676 0.729 1.690 RESID 154 (N): -1.123 0.229 -1.301 -3.007 -3.949 0.098 RESID 156 (K): -2.732 0.692 -2.141 -2.925 -2.097 0.171 RESID 157 (S): -2.199 1.433 -4.627 -3.486 -0.057 -0.021 RESID 158 (G): -4.041 ----- -2.871 -1.800 ----- -0.520 RESID 159 (K): -1.183 0.096 -1.722 -2.002 -1.770 0.038 RESID 160 (F): 3.811 0.415 -5.668 -3.496 -4.544 -0.338 RESID 161 (V): 3.432 0.020 -3.862 -3.246 -3.098 0.247 RESID 162 (V): 4.404 0.506 -3.377 -3.099 -1.745 -0.470 RESID 163 (D): -3.767 0.073 -2.949 -3.022 -2.991 0.463 RESID 164 (N): 0.711 0.029 -3.069 -1.588 -2.580 1.159 RESID 165 (I): -1.253 0.760 -2.322 -2.950 -1.991 0.367 RESID 166 (K): 2.289 -0.016 -4.397 -1.719 -1.075 1.034 RESID 167 (L): 5.506 -0.347 -1.003 -2.826 -5.151 -0.034 RESID 168 (I): -3.877 0.309 -0.226 -1.129 -2.008 0.090 RESID 169 (G): 0.497 ----- -2.250 -2.268 ----- 1.333 RESID 170 (A): 1.283 -0.185 -2.354 -2.202 -3.493 -0.348 RESID 171 (L): 0.405 -0.099 -1.588 -3.067 -1.156 -0.525 DATA CS_STAT_INFO N RMS: 3.478 ppm Count: 157 Average Difference: -0.141 +/- 3.486 ppm DATA CS_STAT_INFO HA RMS: 0.575 ppm Count: 179 Average Difference: -0.132 +/- 0.561 ppm DATA CS_STAT_INFO C RMS: 2.781 ppm Count: 156 Average Difference: 2.518 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 2.735 ppm Count: 160 Average Difference: 2.371 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 2.874 ppm Count: 141 Average Difference: 2.383 +/- 1.611 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 157 Average Difference: -0.200 +/- 0.710 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 124.195 -5.147 RESID 2 (A): HA 4.284 4.284 4.656 -0.372 RESID 2 (A): C 174.144 174.144 176.552 -2.408 RESID 2 (A): CA 48.383 48.383 51.806 -3.423 RESID 2 (A): CB 19.829 19.829 19.587 0.242 RESID 2 (A): H 9.577 9.577 8.484 1.093 RESID 3 (S): N 114.278 114.278 115.841 -1.563 RESID 3 (S): C 173.040 173.040 173.339 -0.299 RESID 3 (S): H 8.152 8.152 8.420 -0.268 RESID 6 (G): N 112.362 112.362 108.711 3.651 RESID 6 (G): C 170.686 170.686 173.677 -2.991 RESID 6 (G): CA 43.313 43.313 45.477 -2.164 RESID 6 (G): H 8.750 8.750 8.739 0.011 RESID 7 (E): N 117.722 117.722 117.606 0.116 RESID 7 (E): HA 5.429 5.429 5.634 -0.205 RESID 7 (E): C 172.744 172.744 174.945 -2.201 RESID 7 (E): CA 52.248 52.248 54.723 -2.475 RESID 7 (E): CB 31.170 31.170 33.196 -2.026 RESID 7 (E): H 8.078 8.078 7.972 0.106 RESID 8 (K): N 122.832 122.832 121.644 1.188 RESID 8 (K): HA 4.539 4.539 4.678 -0.139 RESID 8 (K): C 171.963 171.963 174.870 -2.907 RESID 8 (K): CA 52.565 52.565 54.868 -2.303 RESID 8 (K): CB 33.185 33.185 35.204 -2.019 RESID 8 (K): H 8.434 8.434 8.539 -0.105 RESID 9 (M): N 128.562 128.562 124.230 4.332 RESID 9 (M): HA 4.536 4.536 4.335 0.201 RESID 9 (M): C 172.911 172.911 175.494 -2.583 RESID 9 (M): CA 53.012 53.012 55.209 -2.196 RESID 9 (M): CB 28.376 28.376 32.822 -4.446 RESID 9 (M): H 8.984 8.984 8.561 0.423 RESID 10 (L): N 129.881 129.881 125.905 3.976 RESID 10 (L): HA 4.664 4.664 4.525 0.139 RESID 10 (L): C 174.887 174.887 177.460 -2.573 RESID 10 (L): CA 53.213 53.213 55.763 -2.550 RESID 10 (L): CB 40.399 40.399 42.826 -2.427 RESID 10 (L): H 9.751 9.751 8.948 0.803 RESID 11 (D): N 115.516 115.516 117.610 -2.094 RESID 11 (D): HA 4.723 4.723 4.844 -0.121 RESID 11 (D): C 170.836 170.836 174.138 -3.302 RESID 11 (D): CA 53.583 53.583 53.758 -0.175 RESID 11 (D): CB 40.219 40.219 44.665 -4.446 RESID 11 (D): H 8.110 8.110 7.626 0.484 RESID 12 (D): N 124.144 124.144 119.700 4.444 RESID 12 (D): HA 4.851 4.851 4.760 0.091 RESID 12 (D): C 175.055 175.055 175.913 -0.858 RESID 12 (D): CA 50.310 50.310 53.339 -3.029 RESID 12 (D): CB 38.195 38.195 42.187 -3.992 RESID 12 (D): H 8.053 8.053 8.587 -0.534 RESID 13 (F): N 117.584 117.584 115.439 2.145 RESID 13 (F): HA 4.272 4.272 4.145 0.127 RESID 13 (F): C 171.960 171.960 175.431 -3.471 RESID 13 (F): CA 58.913 58.913 59.410 -0.497 RESID 13 (F): CB 32.175 32.175 36.992 -4.817 RESID 13 (F): H 9.327 9.327 8.069 1.258 RESID 14 (E): N 113.122 113.122 118.606 -5.484 RESID 14 (E): HA 5.049 5.049 4.199 0.850 RESID 14 (E): C 175.300 175.300 177.464 -2.164 RESID 14 (E): CA 51.981 51.981 57.118 -5.137 RESID 14 (E): CB 24.994 24.994 29.810 -4.816 RESID 14 (E): H 8.165 8.165 8.363 -0.198 RESID 15 (G): N 110.108 110.108 109.665 0.443 RESID 15 (G): C 171.609 171.609 174.132 -2.523 RESID 15 (G): CA 41.854 41.854 44.066 -2.212 RESID 15 (G): H 8.117 8.117 7.837 0.280 RESID 16 (V): N 121.792 121.792 120.601 1.191 RESID 16 (V): HA 4.271 4.271 4.093 0.178 RESID 16 (V): C 173.203 173.203 175.926 -2.723 RESID 16 (V): CA 59.283 59.283 62.317 -3.034 RESID 16 (V): CB 30.201 30.201 32.287 -2.086 RESID 16 (V): H 8.190 8.190 8.241 -0.051 RESID 17 (L): N 124.682 124.682 128.705 -4.023 RESID 17 (L): HA 4.898 4.898 4.591 0.307 RESID 17 (L): C 174.685 174.685 176.605 -1.920 RESID 17 (L): CA 52.798 52.798 55.334 -2.536 RESID 17 (L): CB 39.136 39.136 42.366 -3.230 RESID 17 (L): H 8.500 8.500 8.535 -0.035 RESID 18 (N): N 127.589 127.589 124.698 2.891 RESID 18 (N): HA 5.147 5.147 4.945 0.202 RESID 18 (N): C 171.583 171.583 173.478 -1.895 RESID 18 (N): CA 50.977 50.977 52.359 -1.383 RESID 18 (N): CB 37.143 37.143 38.566 -1.423 RESID 18 (N): H 9.956 9.956 9.073 0.883 RESID 19 (W): N 119.913 119.913 120.030 -0.117 RESID 19 (W): HA 5.058 5.058 5.353 -0.295 RESID 19 (W): C 174.918 174.918 176.744 -1.826 RESID 19 (W): CA 55.376 55.376 56.081 -0.705 RESID 19 (W): CB 27.400 27.400 31.882 -4.482 RESID 19 (W): H 7.057 7.057 8.151 -1.094 RESID 20 (G): N 112.934 112.934 112.597 0.337 RESID 20 (G): C 171.436 171.436 174.074 -2.638 RESID 20 (G): CA 40.940 40.940 44.352 -3.412 RESID 20 (G): H 9.622 9.622 9.120 0.502 RESID 21 (S): N 114.752 114.752 121.927 -7.175 RESID 21 (S): HA 5.686 5.686 4.968 0.718 RESID 21 (S): C 170.314 170.314 174.023 -3.709 RESID 21 (S): CA 55.911 55.911 58.827 -2.916 RESID 21 (S): CB 64.070 64.070 64.330 -0.260 RESID 21 (S): H 8.899 8.899 8.226 0.673 RESID 22 (Y): N 118.001 118.001 119.524 -1.523 RESID 22 (Y): HA 5.300 5.300 4.893 0.407 RESID 22 (Y): C 170.760 170.760 173.237 -2.477 RESID 22 (Y): CA 53.650 53.650 56.176 -2.526 RESID 22 (Y): CB 37.824 37.824 40.412 -2.588 RESID 22 (Y): H 8.807 8.807 8.666 0.141 RESID 23 (S): N 109.826 109.826 115.377 -5.551 RESID 23 (S): HA 4.912 4.912 5.107 -0.195 RESID 23 (S): C 169.918 169.918 174.024 -4.106 RESID 23 (S): CA 55.664 55.664 57.122 -1.458 RESID 23 (S): CB 62.361 62.361 66.328 -3.967 RESID 23 (S): H 8.435 8.435 8.427 0.008 RESID 24 (G): N 103.788 103.788 109.058 -5.270 RESID 24 (G): C 170.240 170.240 173.627 -3.387 RESID 24 (G): CA 42.767 42.767 45.115 -2.349 RESID 24 (G): H 7.339 7.339 7.654 -0.315 RESID 25 (E): N 116.420 116.420 118.792 -2.372 RESID 25 (E): HA 4.109 4.109 4.477 -0.368 RESID 25 (E): C 173.683 173.683 176.285 -2.602 RESID 25 (E): CA 53.687 53.687 55.361 -1.674 RESID 25 (E): CB 25.146 25.146 31.325 -6.179 RESID 25 (E): H 8.962 8.962 7.526 1.436 RESID 26 (G): N 106.660 106.660 112.157 -5.497 RESID 26 (G): C 171.638 171.638 173.957 -2.319 RESID 26 (G): CA 43.173 43.173 45.747 -2.574 RESID 26 (G): H 8.483 8.483 8.713 -0.230 RESID 27 (A): N 123.407 123.407 123.507 -0.100 RESID 27 (A): HA 4.647 4.647 4.438 0.209 RESID 27 (A): C 174.232 174.232 175.731 -1.499 RESID 27 (A): CA 49.563 49.563 51.215 -1.652 RESID 27 (A): CB 17.538 17.538 21.076 -3.538 RESID 27 (A): H 7.182 7.182 7.873 -0.691 RESID 28 (K): N 117.590 117.590 120.606 -3.016 RESID 28 (K): HA 4.892 4.892 4.568 0.324 RESID 28 (K): C 171.365 171.365 175.407 -4.042 RESID 28 (K): CA 52.419 52.419 55.138 -2.719 RESID 28 (K): CB 34.544 34.544 34.755 -0.211 RESID 28 (K): H 8.650 8.650 8.656 -0.006 RESID 29 (V): N 118.148 118.148 125.736 -7.588 RESID 29 (V): HA 5.241 5.241 4.183 1.058 RESID 29 (V): C 169.809 169.809 174.767 -4.958 RESID 29 (V): CA 57.083 57.083 61.428 -4.345 RESID 29 (V): CB 31.475 31.475 33.108 -1.633 RESID 29 (V): H 8.327 8.327 8.816 -0.489 RESID 30 (S): N 120.964 120.964 122.625 -1.661 RESID 30 (S): HA 4.993 4.993 4.816 0.177 RESID 30 (S): C 170.354 170.354 172.246 -1.892 RESID 30 (S): CA 54.438 54.438 57.880 -3.442 RESID 30 (S): CB 63.262 63.262 65.775 -2.513 RESID 30 (S): H 8.797 8.797 8.318 0.479 RESID 31 (T): N 112.970 112.970 119.368 -6.398 RESID 31 (T): HA 5.618 5.618 4.990 0.628 RESID 31 (T): C 171.857 171.857 173.837 -1.980 RESID 31 (T): CA 56.212 56.212 60.923 -4.712 RESID 31 (T): CB 69.719 69.719 70.595 -0.876 RESID 31 (T): H 8.384 8.384 8.312 0.072 RESID 32 (K): N 119.710 119.710 125.217 -5.507 RESID 32 (K): HA 4.726 4.726 4.660 0.066 RESID 32 (K): C 171.734 171.734 174.805 -3.071 RESID 32 (K): CA 52.973 52.973 54.751 -1.778 RESID 32 (K): CB 34.094 34.094 36.260 -2.166 RESID 32 (K): H 8.530 8.530 8.774 -0.244 RESID 33 (I): N 124.276 124.276 123.056 1.220 RESID 33 (I): HA 4.974 4.974 4.747 0.227 RESID 33 (I): C 173.578 173.578 175.748 -2.170 RESID 33 (I): CA 57.439 57.439 60.382 -2.943 RESID 33 (I): CB 33.463 33.463 38.611 -5.148 RESID 33 (I): H 8.669 8.669 8.410 0.259 RESID 34 (V): N 121.698 121.698 124.833 -3.135 RESID 34 (V): HA 4.867 4.867 4.671 0.196 RESID 34 (V): C 172.702 172.702 174.764 -2.062 RESID 34 (V): CA 56.659 56.659 59.017 -2.358 RESID 34 (V): CB 33.909 33.909 34.542 -0.633 RESID 34 (V): H 8.463 8.463 8.652 -0.189 RESID 35 (S): N 115.704 115.704 116.579 -0.875 RESID 35 (S): HA 4.590 4.590 4.962 -0.372 RESID 35 (S): CA 58.345 58.345 58.374 -0.029 RESID 35 (S): CB 60.619 60.619 63.622 -3.003 RESID 35 (S): H 8.271 8.271 8.367 -0.096 RESID 36 (G): N 113.970 113.970 112.619 1.351 RESID 36 (G): C 170.257 170.257 172.750 -2.493 RESID 36 (G): CA 40.698 40.698 43.143 -2.445 RESID 36 (G): H 9.267 9.267 8.374 0.893 RESID 37 (K): N 129.227 129.227 117.265 11.962 RESID 37 (K): HA 3.355 3.355 3.632 -0.277 RESID 37 (K): C 174.912 174.912 176.729 -1.817 RESID 37 (K): CA 55.555 55.555 57.866 -2.311 RESID 37 (K): CB 29.409 29.409 32.296 -2.887 RESID 37 (K): H 8.484 8.484 7.330 1.154 RESID 38 (T): N 109.924 109.924 110.093 -0.169 RESID 38 (T): HA 4.398 4.398 4.495 -0.097 RESID 38 (T): C 171.818 171.818 173.960 -2.142 RESID 38 (T): CA 57.223 57.223 60.563 -3.340 RESID 38 (T): CB 67.805 67.805 70.742 -2.937 RESID 38 (T): H 7.549 7.549 7.817 -0.268 RESID 40 (N): N 129.674 129.674 123.875 5.799 RESID 40 (N): HA 5.523 5.523 5.270 0.253 RESID 40 (N): C 173.717 173.717 175.670 -1.953 RESID 40 (N): CA 50.322 50.322 52.762 -2.440 RESID 40 (N): CB 38.188 38.188 39.563 -1.375 RESID 40 (N): H 10.958 10.958 8.732 2.226 RESID 41 (G): N 111.261 111.261 106.173 5.088 RESID 41 (G): C 166.652 166.652 172.181 -5.529 RESID 41 (G): CA 41.711 41.711 43.968 -2.257 RESID 41 (G): H 9.674 9.674 8.715 0.959 RESID 42 (M): N 119.165 119.165 119.921 -0.756 RESID 42 (M): HA 4.849 4.849 5.046 -0.197 RESID 42 (M): C 171.154 171.154 173.575 -2.421 RESID 42 (M): CA 51.503 51.503 53.059 -1.556 RESID 42 (M): CB 33.293 33.293 35.007 -1.714 RESID 42 (M): H 7.550 7.550 8.343 -0.793 RESID 43 (E): N 128.221 128.221 127.981 0.240 RESID 43 (E): HA 4.866 4.866 4.756 0.110 RESID 43 (E): C 172.612 172.612 173.946 -1.334 RESID 43 (E): CA 51.679 51.679 54.791 -3.112 RESID 43 (E): CB 30.396 30.396 33.092 -2.696 RESID 43 (E): H 9.355 9.355 8.806 0.549 RESID 44 (V): N 131.011 131.011 126.609 4.402 RESID 44 (V): HA 4.362 4.362 4.944 -0.582 RESID 44 (V): C 171.752 171.752 173.077 -1.325 RESID 44 (V): CA 58.335 58.335 59.425 -1.090 RESID 44 (V): CB 28.950 28.950 35.329 -6.379 RESID 44 (V): H 9.002 9.002 8.694 0.308 RESID 45 (S): N 120.764 120.764 123.783 -3.019 RESID 45 (S): HA 4.975 4.975 5.559 -0.584 RESID 45 (S): C 170.500 170.500 172.836 -2.336 RESID 45 (S): CA 53.547 53.547 56.871 -3.324 RESID 45 (S): CB 61.650 61.650 66.040 -4.390 RESID 45 (S): H 8.511 8.511 8.706 -0.195 RESID 46 (Y): N 123.478 123.478 119.856 3.622 RESID 46 (Y): HA 5.275 5.275 5.581 -0.306 RESID 46 (Y): C 171.644 171.644 173.960 -2.316 RESID 46 (Y): CA 52.235 52.235 55.860 -3.625 RESID 46 (Y): CB 37.465 37.465 41.286 -3.821 RESID 46 (Y): H 8.511 8.511 9.230 -0.719 RESID 47 (T): N 118.641 118.641 119.197 -0.556 RESID 47 (T): HA 4.793 4.793 4.254 0.539 RESID 47 (T): C 171.614 171.614 174.367 -2.753 RESID 47 (T): CA 58.267 58.267 62.501 -4.234 RESID 47 (T): CB 68.820 68.820 69.243 -0.423 RESID 47 (T): H 8.935 8.935 8.223 0.712 RESID 48 (G): N 112.467 112.467 111.821 0.646 RESID 48 (G): C 170.521 170.521 171.903 -1.382 RESID 48 (G): CA 42.076 42.076 43.434 -1.358 RESID 48 (G): H 7.723 7.723 7.887 -0.164 RESID 49 (T): N 106.823 106.823 111.680 -4.857 RESID 49 (T): HA 4.913 4.913 4.461 0.452 RESID 49 (T): C 172.529 172.529 175.264 -2.735 RESID 49 (T): CA 57.385 57.385 59.797 -2.412 RESID 49 (T): CB 69.609 69.609 70.431 -0.822 RESID 49 (T): H 8.019 8.019 6.887 1.132 RESID 51 (D): N 118.095 118.095 120.858 -2.763 RESID 51 (D): HA 5.004 5.004 4.875 0.129 RESID 51 (D): C 172.913 172.913 176.469 -3.556 RESID 51 (D): CA 52.245 52.245 54.598 -2.353 RESID 51 (D): CB 38.770 38.770 42.424 -3.654 RESID 51 (D): H 8.613 8.613 7.809 0.804 RESID 52 (G): N 107.075 107.075 108.187 -1.112 RESID 52 (G): C 169.748 169.748 172.691 -2.943 RESID 52 (G): CA 42.906 42.906 45.197 -2.291 RESID 52 (G): H 7.651 7.651 7.633 0.018 RESID 53 (Y): N 112.556 112.556 115.354 -2.798 RESID 53 (Y): HA 3.621 3.621 4.326 -0.705 RESID 53 (Y): C 169.219 169.219 173.389 -4.170 RESID 53 (Y): CA 52.106 52.106 55.959 -3.853 RESID 53 (Y): CB 39.030 39.030 40.179 -1.149 RESID 53 (Y): H 6.918 6.918 7.749 -0.831 RESID 54 (W): N 112.748 112.748 119.515 -6.767 RESID 54 (W): HA 5.379 5.379 5.625 -0.246 RESID 54 (W): C 171.085 171.085 174.414 -3.329 RESID 54 (W): CA 52.260 52.260 56.334 -4.074 RESID 54 (W): CB 29.975 29.975 32.823 -2.848 RESID 54 (W): H 6.406 6.406 7.825 -1.419 RESID 55 (G): N 108.552 108.552 107.294 1.258 RESID 55 (G): C 168.023 168.023 171.527 -3.504 RESID 55 (G): CA 43.448 43.448 45.690 -2.242 RESID 55 (G): H 8.689 8.689 8.696 -0.007 RESID 56 (T): N 113.376 113.376 113.637 -0.261 RESID 56 (T): HA 5.868 5.868 4.856 1.012 RESID 56 (T): C 170.376 170.376 172.506 -2.130 RESID 56 (T): CA 57.238 57.238 60.827 -3.589 RESID 56 (T): CB 69.053 69.053 71.619 -2.566 RESID 56 (T): H 9.518 9.518 8.528 0.990 RESID 57 (V): N 123.361 123.361 126.420 -3.059 RESID 57 (V): HA 5.453 5.453 4.437 1.016 RESID 57 (V): C 169.082 169.082 174.749 -5.667 RESID 57 (V): CA 56.049 56.049 61.236 -5.187 RESID 57 (V): CB 33.347 33.347 33.858 -0.511 RESID 57 (V): H 8.956 8.956 8.559 0.397 RESID 58 (Y): N 131.224 131.224 129.761 1.463 RESID 58 (Y): HA 4.576 4.576 4.145 0.431 RESID 58 (Y): C 172.050 172.050 173.814 -1.764 RESID 58 (Y): CA 51.582 51.582 55.203 -3.622 RESID 58 (Y): CB 34.961 34.961 38.037 -3.076 RESID 58 (Y): H 8.641 8.641 8.861 -0.220 RESID 59 (S): N 123.126 123.126 124.735 -1.609 RESID 59 (S): HA 4.304 4.304 4.399 -0.095 RESID 59 (S): C 170.891 170.891 173.512 -2.621 RESID 59 (S): CA 55.452 55.452 56.069 -0.617 RESID 59 (S): CB 60.048 60.048 62.650 -2.602 RESID 59 (S): H 8.217 8.217 8.459 -0.242 RESID 60 (L): N 126.809 126.809 124.541 2.268 RESID 60 (L): HA 4.253 4.253 3.905 0.348 RESID 60 (L): C 173.994 173.994 175.659 -1.665 RESID 60 (L): CA 50.050 50.050 53.402 -3.352 RESID 60 (L): CB 39.357 39.357 40.266 -0.909 RESID 60 (L): H 7.838 7.838 6.915 0.923 RESID 61 (P): HA 4.573 4.573 4.207 0.366 RESID 61 (P): C 173.514 173.514 176.160 -2.646 RESID 61 (P): CA 61.252 61.252 64.816 -3.564 RESID 61 (P): CB 29.315 29.315 32.065 -2.750 RESID 62 (D): N 115.943 115.943 115.992 -0.049 RESID 62 (D): HA 4.839 4.839 4.701 0.138 RESID 62 (D): C 172.949 172.949 175.356 -2.407 RESID 62 (D): CA 50.706 50.706 53.855 -3.149 RESID 62 (D): CB 40.031 40.031 42.832 -2.801 RESID 62 (D): H 7.018 7.018 7.562 -0.544 RESID 63 (G): N 112.680 112.680 110.714 1.966 RESID 63 (G): C 170.273 170.273 172.282 -2.009 RESID 63 (G): CA 43.001 43.001 44.391 -1.390 RESID 63 (G): H 8.417 8.417 8.569 -0.152 RESID 64 (D): N 115.221 115.221 121.028 -5.807 RESID 64 (D): HA 5.293 5.293 4.819 0.474 RESID 64 (D): C 174.354 174.354 175.110 -0.756 RESID 64 (D): CA 50.267 50.267 52.468 -2.201 RESID 64 (D): CB 37.340 37.340 41.551 -4.211 RESID 64 (D): H 7.766 7.766 7.437 0.329 RESID 65 (W): N 130.747 130.747 123.553 7.194 RESID 65 (W): HA 5.431 5.431 5.241 0.190 RESID 65 (W): C 173.930 173.930 176.750 -2.820 RESID 65 (W): CA 52.044 52.044 55.779 -3.735 RESID 65 (W): CB 26.607 26.607 28.976 -2.369 RESID 65 (W): H 9.687 9.687 8.349 1.338 RESID 66 (S): N 114.151 114.151 118.335 -4.184 RESID 66 (S): HA 4.041 4.041 4.107 -0.066 RESID 66 (S): CA 59.812 59.812 61.584 -1.772 RESID 66 (S): CB 60.892 60.892 63.084 -2.192 RESID 66 (S): H 8.568 8.568 8.039 0.529 RESID 70 (K): N 117.090 117.090 116.925 0.165 RESID 70 (K): HA 4.398 4.398 5.141 -0.743 RESID 70 (K): C 170.030 170.030 175.910 -5.880 RESID 70 (K): CA 50.859 50.859 54.624 -3.765 RESID 70 (K): CB 34.956 34.956 36.820 -1.864 RESID 70 (K): H 8.308 8.308 7.974 0.334 RESID 71 (I): N 118.764 118.764 117.127 1.637 RESID 71 (I): HA 5.214 5.214 4.657 0.557 RESID 71 (I): C 169.396 169.396 175.906 -6.510 RESID 71 (I): CA 55.333 55.333 60.784 -5.451 RESID 71 (I): CB 39.646 39.646 38.451 1.195 RESID 71 (I): H 7.816 7.816 8.054 -0.238 RESID 72 (S): N 120.952 120.952 113.783 7.169 RESID 72 (S): HA 5.852 5.852 5.211 0.641 RESID 72 (S): C 170.208 170.208 173.542 -3.334 RESID 72 (S): CA 52.457 52.457 56.333 -3.876 RESID 72 (S): CB 64.125 64.125 66.224 -2.099 RESID 72 (S): H 9.237 9.237 8.451 0.786 RESID 73 (F): N 117.161 117.161 118.190 -1.029 RESID 73 (F): HA 5.371 5.371 5.791 -0.420 RESID 73 (F): C 170.381 170.381 174.410 -4.029 RESID 73 (F): CA 53.797 53.797 54.418 -0.621 RESID 73 (F): CB 38.572 38.572 41.887 -3.315 RESID 73 (F): H 8.093 8.093 8.101 -0.008 RESID 74 (D): N 120.210 120.210 122.181 -1.971 RESID 74 (D): HA 6.154 6.154 5.569 0.585 RESID 74 (D): C 173.653 173.653 174.812 -1.159 RESID 74 (D): CA 50.896 50.896 53.846 -2.950 RESID 74 (D): CB 41.487 41.487 42.962 -1.475 RESID 74 (D): H 8.993 8.993 8.849 0.144 RESID 75 (I): N 121.051 121.051 126.027 -4.976 RESID 75 (I): HA 6.253 6.253 5.112 1.141 RESID 75 (I): C 171.229 171.229 172.948 -1.719 RESID 75 (I): CA 57.521 57.521 59.589 -2.068 RESID 75 (I): CB 41.521 41.521 41.545 -0.024 RESID 75 (I): H 9.681 9.681 8.197 1.484 RESID 76 (K): N 124.693 124.693 126.336 -1.643 RESID 76 (K): HA 4.831 4.831 4.842 -0.011 RESID 76 (K): C 172.283 172.283 174.312 -2.029 RESID 76 (K): CA 53.402 53.402 54.138 -0.736 RESID 76 (K): CB 32.722 32.722 35.306 -2.584 RESID 76 (K): H 8.454 8.454 8.711 -0.257 RESID 77 (S): N 118.916 118.916 114.903 4.013 RESID 77 (S): HA 4.816 4.816 4.535 0.281 RESID 77 (S): C 172.741 172.741 175.207 -2.466 RESID 77 (S): CA 55.341 55.341 59.142 -3.801 RESID 77 (S): CB 61.792 61.792 63.655 -1.863 RESID 77 (S): H 9.236 9.236 8.576 0.660 RESID 78 (V): N 120.723 120.723 117.149 3.574 RESID 78 (V): HA 4.334 4.334 4.470 -0.136 RESID 78 (V): C 172.941 172.941 174.750 -1.809 RESID 78 (V): CA 59.795 59.795 60.687 -0.892 RESID 78 (V): CB 30.268 30.268 32.458 -2.190 RESID 78 (V): H 8.132 8.132 8.116 0.016 RESID 79 (D): N 119.240 119.240 121.859 -2.619 RESID 79 (D): HA 4.741 4.741 4.877 -0.136 RESID 79 (D): C 174.199 174.199 176.623 -2.424 RESID 79 (D): CA 51.112 51.112 53.429 -2.317 RESID 79 (D): CB 39.073 39.073 44.178 -5.105 RESID 79 (D): H 8.190 8.190 7.672 0.518 RESID 80 (G): N 108.323 108.323 106.556 1.767 RESID 80 (G): C 171.858 171.858 174.001 -2.143 RESID 80 (G): CA 43.103 43.103 45.414 -2.311 RESID 80 (G): H 8.275 8.275 8.544 -0.269 RESID 81 (S): N 116.291 116.291 115.107 1.184 RESID 81 (S): HA 4.588 4.588 4.661 -0.073 RESID 81 (S): C 171.588 171.588 172.699 -1.111 RESID 81 (S): CA 55.552 55.552 58.156 -2.604 RESID 81 (S): CB 61.910 61.910 66.008 -4.098 RESID 81 (S): H 8.201 8.201 7.609 0.592 RESID 82 (A): N 128.019 128.019 124.955 3.064 RESID 82 (A): HA 4.962 4.962 4.603 0.359 RESID 82 (A): C 173.332 173.332 176.348 -3.016 RESID 82 (A): CA 49.079 49.079 51.439 -2.360 RESID 82 (A): CB 16.570 16.570 18.870 -2.300 RESID 82 (A): H 8.613 8.613 8.397 0.216 RESID 83 (N): N 119.651 119.651 119.933 -0.282 RESID 83 (N): HA 5.062 5.062 4.646 0.416 RESID 83 (N): C 170.848 170.848 175.002 -4.154 RESID 83 (N): CA 50.760 50.760 53.422 -2.663 RESID 83 (N): CB 38.789 38.789 39.238 -0.449 RESID 83 (N): H 8.153 8.153 8.139 0.014 RESID 84 (E): N 127.150 127.150 120.948 6.202 RESID 84 (E): HA 4.712 4.712 4.793 -0.081 RESID 84 (E): C 171.647 171.647 176.316 -4.669 RESID 84 (E): CA 54.772 54.772 56.922 -2.150 RESID 84 (E): CB 28.701 28.701 30.410 -1.710 RESID 84 (E): H 8.122 8.122 8.590 -0.468 RESID 85 (I): N 117.590 117.590 119.606 -2.016 RESID 85 (I): HA 4.633 4.633 4.687 -0.054 RESID 85 (I): C 171.902 171.902 173.320 -1.418 RESID 85 (I): CA 58.031 58.031 59.152 -1.121 RESID 85 (I): CB 40.252 40.252 42.370 -2.118 RESID 85 (I): H 8.910 8.910 9.111 -0.201 RESID 86 (R): N 116.697 116.697 122.512 -5.815 RESID 86 (R): HA 5.396 5.396 4.949 0.447 RESID 86 (R): C 171.787 171.787 174.436 -2.649 RESID 86 (R): CA 53.115 53.115 54.831 -1.716 RESID 86 (R): CB 32.062 32.062 33.047 -0.985 RESID 86 (R): H 9.149 9.149 8.289 0.860 RESID 87 (F): N 123.607 123.607 124.248 -0.641 RESID 87 (F): HA 5.488 5.488 5.217 0.271 RESID 87 (F): CA 53.817 53.817 56.160 -2.343 RESID 87 (F): CB 40.112 40.112 40.465 -0.353 RESID 87 (F): H 9.235 9.235 9.229 0.006 RESID 88 (M): N 129.893 129.893 116.327 13.566 RESID 88 (M): HA 5.836 5.836 5.407 0.429 RESID 88 (M): C 170.768 170.768 175.612 -4.844 RESID 88 (M): CA 51.118 51.118 54.417 -3.299 RESID 88 (M): CB 37.224 37.224 36.901 0.323 RESID 88 (M): H 8.868 8.868 9.048 -0.180 RESID 89 (I): N 124.630 124.630 122.842 1.788 RESID 89 (I): HA 4.538 4.538 4.655 -0.117 RESID 89 (I): C 171.047 171.047 174.330 -3.283 RESID 89 (I): CA 57.971 57.971 59.498 -1.527 RESID 89 (I): CB 38.920 38.920 41.057 -2.137 RESID 89 (I): H 9.258 9.258 8.762 0.496 RESID 90 (A): N 128.743 128.743 130.972 -2.229 RESID 90 (A): HA 5.666 5.666 5.081 0.585 RESID 90 (A): C 176.041 176.041 176.686 -0.645 RESID 90 (A): CA 46.821 46.821 49.949 -3.128 RESID 90 (A): CB 18.331 18.331 20.436 -2.105 RESID 90 (A): H 8.749 8.749 9.129 -0.380 RESID 91 (E): N 121.616 121.616 125.591 -3.975 RESID 91 (E): HA 4.718 4.718 4.309 0.409 RESID 91 (E): C 174.217 174.217 176.750 -2.533 RESID 91 (E): CA 53.143 53.143 56.131 -2.988 RESID 91 (E): CB 29.847 29.847 31.427 -1.579 RESID 91 (E): H 8.749 8.749 8.567 0.182 RESID 92 (K): N 117.975 117.975 120.343 -2.368 RESID 92 (K): HA 4.369 4.369 4.219 0.150 RESID 92 (K): C 174.743 174.743 177.275 -2.532 RESID 92 (K): CA 54.360 54.360 57.124 -2.764 RESID 92 (K): CB 30.656 30.656 33.138 -2.482 RESID 92 (K): H 8.014 8.014 8.057 -0.043 RESID 93 (S): N 115.092 115.092 115.821 -0.729 RESID 93 (S): HA 4.215 4.215 4.548 -0.333 RESID 93 (S): C 174.964 174.964 175.796 -0.832 RESID 93 (S): CA 53.874 53.874 58.657 -4.783 RESID 93 (S): CB 61.736 61.736 63.947 -2.211 RESID 93 (S): H 8.083 8.083 8.719 -0.636 RESID 94 (I): N 121.880 121.880 120.530 1.350 RESID 94 (I): HA 4.386 4.386 4.250 0.136 RESID 94 (I): C 174.020 174.020 176.675 -2.655 RESID 94 (I): CA 60.345 60.345 62.264 -1.919 RESID 94 (I): CB 36.001 36.001 38.368 -2.367 RESID 94 (I): H 9.150 9.150 8.782 0.368 RESID 95 (N): N 117.349 117.349 119.800 -2.451 RESID 95 (N): HA 5.055 5.055 4.748 0.307 RESID 95 (N): C 173.659 173.659 175.991 -2.332 RESID 95 (N): CA 49.387 49.387 53.305 -3.918 RESID 95 (N): CB 36.666 36.666 38.788 -2.122 RESID 95 (N): H 8.163 8.163 7.958 0.205 RESID 96 (G): N 106.957 106.957 106.784 0.173 RESID 96 (G): C 170.704 170.704 174.759 -4.055 RESID 96 (G): CA 43.319 43.319 44.989 -1.670 RESID 96 (G): H 7.530 7.530 8.440 -0.910 RESID 97 (V): N 119.393 119.393 120.925 -1.532 RESID 97 (V): HA 4.354 4.354 4.147 0.207 RESID 97 (V): C 173.622 173.622 176.700 -3.078 RESID 97 (V): CA 59.142 59.142 61.562 -2.420 RESID 97 (V): CB 30.771 30.771 33.108 -2.337 RESID 97 (V): H 7.650 7.650 7.466 0.184 RESID 98 (G): N 115.075 115.075 108.568 6.507 RESID 98 (G): C 170.065 170.065 173.613 -3.548 RESID 98 (G): CA 42.739 42.739 45.859 -3.120 RESID 98 (G): H 8.712 8.712 8.603 0.109 RESID 99 (D): N 119.064 119.064 118.208 0.856 RESID 99 (D): HA 4.675 4.675 5.075 -0.400 RESID 99 (D): C 172.502 172.502 174.876 -2.374 RESID 99 (D): CA 50.581 50.581 53.060 -2.479 RESID 99 (D): CB 39.195 39.195 44.367 -5.172 RESID 99 (D): H 8.746 8.746 7.361 1.385 RESID 100 (G): N 109.333 109.333 107.581 1.752 RESID 100 (G): C 167.638 167.638 173.026 -5.388 RESID 100 (G): CA 40.109 40.109 43.913 -3.804 RESID 100 (G): H 8.285 8.285 8.396 -0.111 RESID 101 (E): N 120.835 120.835 122.500 -1.665 RESID 101 (E): HA 4.727 4.727 4.307 0.420 RESID 101 (E): C 173.652 173.652 175.380 -1.728 RESID 101 (E): CA 55.449 55.449 56.690 -1.241 RESID 101 (E): CB 31.014 31.014 30.748 0.266 RESID 101 (E): H 8.339 8.339 8.554 -0.215 RESID 102 (H): N 126.597 126.597 125.911 0.686 RESID 102 (H): HA 5.406 5.406 5.111 0.295 RESID 102 (H): C 174.479 174.479 173.329 1.150 RESID 102 (H): CA 52.912 52.912 54.338 -1.426 RESID 102 (H): CB 33.756 33.756 32.777 0.979 RESID 102 (H): H 10.029 10.029 9.066 0.963 RESID 103 (W): N 125.616 125.616 126.169 -0.553 RESID 103 (W): HA 5.031 5.031 5.407 -0.376 RESID 103 (W): C 173.236 173.236 174.828 -1.592 RESID 103 (W): CA 54.833 54.833 56.070 -1.237 RESID 103 (W): CB 29.190 29.190 32.650 -3.460 RESID 103 (W): H 9.242 9.242 8.447 0.795 RESID 104 (V): N 114.086 114.086 116.983 -2.897 RESID 104 (V): HA 6.133 6.133 5.367 0.766 RESID 104 (V): C 173.194 173.194 174.532 -1.338 RESID 104 (V): CA 57.329 57.329 59.136 -1.807 RESID 104 (V): CB 35.443 35.443 35.671 -0.228 RESID 104 (V): H 10.273 10.273 9.296 0.977 RESID 105 (Y): N 123.278 123.278 122.354 0.924 RESID 105 (Y): HA 4.660 4.660 5.079 -0.419 RESID 105 (Y): C 172.030 172.030 176.246 -4.216 RESID 105 (Y): CA 56.722 56.722 55.575 1.147 RESID 105 (Y): CB 40.973 40.973 40.268 0.705 RESID 105 (Y): H 9.219 9.219 8.528 0.691 RESID 106 (S): N 123.619 123.619 113.456 10.163 RESID 106 (S): HA 5.226 5.226 5.431 -0.205 RESID 106 (S): C 170.291 170.291 173.160 -2.869 RESID 106 (S): CA 56.800 56.800 57.361 -0.561 RESID 106 (S): CB 61.265 61.265 65.460 -4.195 RESID 106 (S): H 7.768 7.768 8.443 -0.675 RESID 107 (I): N 120.192 120.192 123.159 -2.967 RESID 107 (I): HA 4.759 4.759 4.575 0.184 RESID 107 (I): C 171.471 171.471 173.326 -1.855 RESID 107 (I): CA 57.011 57.011 60.579 -3.568 RESID 107 (I): CB 39.759 39.759 43.061 -3.302 RESID 107 (I): H 8.942 8.942 9.256 -0.314 RESID 108 (T): N 118.723 118.723 111.549 7.174 RESID 108 (T): HA 5.017 5.017 5.269 -0.252 RESID 108 (T): C 170.359 170.359 173.039 -2.680 RESID 108 (T): CA 56.686 56.686 58.033 -1.347 RESID 108 (T): CB 67.488 67.488 69.718 -2.229 RESID 108 (T): H 8.718 8.718 8.281 0.437 RESID 109 (P): HA 4.410 4.410 4.663 -0.253 RESID 109 (P): C 171.443 171.443 175.835 -4.392 RESID 109 (P): CA 59.824 59.824 62.501 -2.677 RESID 109 (P): CB 29.978 29.978 32.740 -2.762 RESID 110 (D): N 122.785 122.785 118.777 4.008 RESID 110 (D): HA 5.148 5.148 4.786 0.362 RESID 110 (D): C 174.113 174.113 177.042 -2.929 RESID 110 (D): CA 50.056 50.056 53.325 -3.269 RESID 110 (D): CB 40.689 40.689 42.907 -2.218 RESID 110 (D): H 9.061 9.061 8.260 0.801 RESID 111 (S): N 112.595 112.595 113.465 -0.870 RESID 111 (S): HA 4.432 4.432 4.607 -0.175 RESID 111 (S): CA 58.333 58.333 58.886 -0.553 RESID 111 (S): CB 61.046 61.046 64.472 -3.426 RESID 111 (S): H 8.435 8.435 8.475 -0.040 RESID 112 (S): N 116.615 116.615 115.709 0.906 RESID 112 (S): HA 4.862 4.862 4.627 0.235 RESID 112 (S): C 170.519 170.519 173.004 -2.485 RESID 112 (S): CA 54.017 54.017 57.601 -3.584 RESID 112 (S): CB 62.948 62.948 65.382 -2.434 RESID 112 (S): H 8.035 8.035 7.965 0.070 RESID 113 (W): N 120.576 120.576 122.277 -1.701 RESID 113 (W): HA 4.554 4.554 4.539 0.015 RESID 113 (W): C 174.599 174.599 176.811 -2.212 RESID 113 (W): CA 56.882 56.882 58.145 -1.264 RESID 113 (W): CB 27.360 27.360 29.729 -2.369 RESID 113 (W): H 8.318 8.318 8.550 -0.232 RESID 114 (K): N 123.372 123.372 125.322 -1.950 RESID 114 (K): HA 4.894 4.894 4.520 0.374 RESID 114 (K): C 172.772 172.772 175.023 -2.251 RESID 114 (K): CA 52.948 52.948 56.057 -3.109 RESID 114 (K): CB 34.250 34.250 35.656 -1.406 RESID 114 (K): H 8.782 8.782 9.385 -0.603 RESID 115 (T): N 120.929 120.929 122.273 -1.344 RESID 115 (T): HA 5.226 5.226 4.633 0.593 RESID 115 (T): C 171.778 171.778 174.851 -3.073 RESID 115 (T): CA 59.671 59.671 63.230 -3.559 RESID 115 (T): CB 66.938 66.938 68.330 -1.392 RESID 115 (T): H 8.689 8.689 8.570 0.119 RESID 116 (I): N 131.929 131.929 129.322 2.607 RESID 116 (I): HA 4.184 4.184 4.149 0.035 RESID 116 (I): C 171.012 171.012 174.982 -3.970 RESID 116 (I): CA 56.357 56.357 60.776 -4.419 RESID 116 (I): CB 34.331 34.331 37.411 -3.080 RESID 116 (I): H 9.470 9.470 9.108 0.362 RESID 117 (E): N 124.514 124.514 128.673 -4.159 RESID 117 (E): HA 4.870 4.870 4.463 0.407 RESID 117 (E): C 173.332 173.332 175.583 -2.251 RESID 117 (E): CA 51.798 51.798 55.912 -4.114 RESID 117 (E): CB 29.693 29.693 29.215 0.478 RESID 117 (E): H 8.089 8.089 8.415 -0.326 RESID 118 (I): N 125.005 125.005 125.741 -0.736 RESID 118 (I): HA 4.423 4.423 4.209 0.214 RESID 118 (I): C 171.765 171.765 173.766 -2.001 RESID 118 (I): CA 55.640 55.640 58.700 -3.061 RESID 118 (I): CB 37.429 37.429 38.843 -1.413 RESID 118 (I): H 9.322 9.322 7.659 1.663 RESID 119 (P): HA 4.837 4.837 5.144 -0.307 RESID 119 (P): C 176.780 176.780 178.664 -1.884 RESID 119 (P): CA 59.404 59.404 61.643 -2.239 RESID 119 (P): CB 29.065 29.065 32.805 -3.740 RESID 120 (F): N 124.627 124.627 119.434 5.193 RESID 120 (F): HA 4.994 4.994 4.421 0.573 RESID 120 (F): C 175.402 175.402 176.874 -1.472 RESID 120 (F): CA 59.272 59.272 61.225 -1.953 RESID 120 (F): CB 35.245 35.245 37.958 -2.713 RESID 120 (F): H 8.160 8.160 8.841 -0.681 RESID 121 (S): N 110.551 110.551 114.972 -4.421 RESID 121 (S): HA 4.647 4.647 3.913 0.734 RESID 121 (S): C 173.187 173.187 175.419 -2.232 RESID 121 (S): CA 57.359 57.359 60.398 -3.039 RESID 121 (S): CB 60.639 60.639 62.095 -1.456 RESID 121 (S): H 8.367 8.367 7.744 0.623 RESID 122 (S): N 117.166 117.166 117.143 0.023 RESID 122 (S): HA 4.946 4.946 4.195 0.751 RESID 122 (S): C 172.296 172.296 173.749 -1.453 RESID 122 (S): CA 57.525 57.525 60.585 -3.060 RESID 122 (S): CB 61.716 61.716 63.613 -1.897 RESID 122 (S): H 8.537 8.537 7.499 1.038 RESID 123 (F): N 119.840 119.840 120.728 -0.888 RESID 123 (F): HA 4.647 4.647 5.081 -0.434 RESID 123 (F): C 173.527 173.527 175.572 -2.045 RESID 123 (F): CA 58.778 58.778 58.744 0.034 RESID 123 (F): CB 38.547 38.547 39.866 -1.319 RESID 123 (F): H 7.807 7.807 7.445 0.362 RESID 124 (R): N 120.098 120.098 122.084 -1.986 RESID 124 (R): HA 5.341 5.341 5.170 0.171 RESID 124 (R): C 172.631 172.631 174.969 -2.338 RESID 124 (R): CA 51.325 51.325 53.892 -2.567 RESID 124 (R): CB 30.721 30.721 33.301 -2.580 RESID 124 (R): H 9.297 9.297 9.081 0.216 RESID 125 (R): N 126.739 126.739 122.738 4.001 RESID 125 (R): HA 2.962 2.962 3.828 -0.866 RESID 125 (R): C 174.319 174.319 176.311 -1.992 RESID 125 (R): CA 55.036 55.036 56.137 -1.101 RESID 125 (R): CB 27.348 27.348 30.560 -3.212 RESID 125 (R): H 8.611 8.611 8.688 -0.077 RESID 126 (R): N 126.556 126.556 126.492 0.064 RESID 126 (R): HA 3.964 3.964 4.208 -0.244 RESID 126 (R): C 174.021 174.021 175.719 -1.698 RESID 126 (R): CA 55.538 55.538 56.883 -1.345 RESID 126 (R): CB 29.739 29.739 30.171 -0.432 RESID 126 (R): H 7.917 7.917 8.345 -0.428 RESID 127 (L): N 124.550 124.550 127.239 -2.689 RESID 127 (L): HA 4.654 4.654 4.401 0.253 RESID 127 (L): C 175.775 175.775 177.482 -1.707 RESID 127 (L): CA 53.208 53.208 56.870 -3.663 RESID 127 (L): CB 41.378 41.378 41.687 -0.309 RESID 127 (L): H 8.817 8.817 8.542 0.275 RESID 128 (D): N 116.209 116.209 116.596 -0.387 RESID 128 (D): HA 4.549 4.549 4.580 -0.031 RESID 128 (D): C 172.491 172.491 175.875 -3.384 RESID 128 (D): CA 52.492 52.492 54.956 -2.464 RESID 128 (D): CB 36.582 36.582 41.443 -4.861 RESID 128 (D): H 9.072 9.072 8.358 0.714 RESID 129 (Y): N 119.329 119.329 120.172 -0.843 RESID 129 (Y): HA 4.353 4.353 4.587 -0.234 RESID 129 (Y): C 169.992 169.992 173.403 -3.411 RESID 129 (Y): CA 56.345 56.345 57.428 -1.083 RESID 129 (Y): CB 38.447 38.447 40.326 -1.879 RESID 129 (Y): H 7.002 7.002 7.594 -0.592 RESID 130 (Q): N 121.469 121.469 123.462 -1.993 RESID 130 (Q): HA 3.909 3.909 4.403 -0.494 RESID 130 (Q): C 170.223 170.223 172.858 -2.635 RESID 130 (Q): CA 49.789 49.789 52.296 -2.507 RESID 130 (Q): CB 29.625 29.625 31.359 -1.734 RESID 130 (Q): H 6.288 6.288 7.915 -1.627 RESID 132 (P): HA 4.410 4.410 4.236 0.174 RESID 132 (P): C 175.720 175.720 177.187 -1.467 RESID 132 (P): CA 62.073 62.073 64.339 -2.266 RESID 132 (P): CB 29.115 29.115 31.840 -2.724 RESID 133 (G): N 104.558 104.558 107.370 -2.812 RESID 133 (G): C 171.229 171.229 174.120 -2.891 RESID 133 (G): CA 42.515 42.515 43.857 -1.342 RESID 133 (G): H 8.298 8.298 8.494 -0.196 RESID 134 (Q): N 116.684 116.684 119.880 -3.196 RESID 134 (Q): HA 4.367 4.367 4.059 0.308 RESID 134 (Q): C 172.815 172.815 175.067 -2.252 RESID 134 (Q): CA 53.804 53.804 56.054 -2.250 RESID 134 (Q): CB 24.866 24.866 28.507 -3.641 RESID 134 (Q): H 7.273 7.273 7.452 -0.179 RESID 135 (D): N 118.688 118.688 120.745 -2.057 RESID 135 (D): HA 4.362 4.362 4.620 -0.258 RESID 135 (D): C 174.301 174.301 175.869 -1.568 RESID 135 (D): CA 51.810 51.810 53.323 -1.513 RESID 135 (D): CB 36.904 36.904 42.201 -5.297 RESID 135 (D): H 8.844 8.844 8.524 0.320 RESID 136 (M): N 114.721 114.721 120.793 -6.072 RESID 136 (M): HA 4.035 4.035 4.812 -0.777 RESID 136 (M): C 174.252 174.252 176.173 -1.921 RESID 136 (M): CA 54.461 54.461 54.540 -0.079 RESID 136 (M): CB 29.439 29.439 32.894 -3.455 RESID 136 (M): H 7.585 7.585 8.451 -0.866 RESID 137 (S): N 118.130 118.130 114.761 3.369 RESID 137 (S): HA 4.392 4.392 4.443 -0.051 RESID 137 (S): C 174.811 174.811 175.962 -1.151 RESID 137 (S): CA 57.841 57.841 58.930 -1.089 RESID 137 (S): CB 62.369 62.369 63.353 -0.984 RESID 137 (S): H 9.140 9.140 8.949 0.191 RESID 138 (G): N 114.534 114.534 109.243 5.291 RESID 138 (G): C 170.903 170.903 174.371 -3.468 RESID 138 (G): CA 44.197 44.197 45.382 -1.185 RESID 138 (G): H 10.549 10.549 8.669 1.880 RESID 139 (T): N 112.564 112.564 113.325 -0.761 RESID 139 (T): HA 4.538 4.538 4.269 0.269 RESID 139 (T): C 168.086 168.086 172.611 -4.525 RESID 139 (T): CA 57.132 57.132 60.800 -3.668 RESID 139 (T): CB 68.854 68.854 70.603 -1.749 RESID 139 (T): H 8.504 8.504 7.309 1.195 RESID 140 (L): N 129.971 129.971 120.888 9.083 RESID 140 (L): HA 3.771 3.771 4.401 -0.630 RESID 140 (L): C 172.175 172.175 175.574 -3.399 RESID 140 (L): CA 51.335 51.335 53.807 -2.472 RESID 140 (L): CB 35.872 35.872 41.234 -5.362 RESID 140 (L): H 7.900 7.900 7.621 0.279 RESID 141 (D): N 132.200 132.200 122.724 9.476 RESID 141 (D): HA 4.704 4.704 4.745 -0.041 RESID 141 (D): C 172.137 172.137 175.519 -3.382 RESID 141 (D): CA 51.692 51.692 52.721 -1.029 RESID 141 (D): CB 38.561 38.561 42.367 -3.806 RESID 141 (D): H 9.101 9.101 8.314 0.787 RESID 142 (L): N 122.667 122.667 122.538 0.129 RESID 142 (L): HA 3.740 3.740 3.886 -0.146 RESID 142 (L): CA 53.747 53.747 56.139 -2.392 RESID 142 (L): CB 39.898 39.898 41.578 -1.680 RESID 142 (L): H 7.799 7.799 8.622 -0.823 RESID 143 (D): N 112.789 112.789 115.152 -2.363 RESID 143 (D): HA 4.916 4.916 4.481 0.435 RESID 143 (D): C 173.547 173.547 176.273 -2.726 RESID 143 (D): CA 51.101 51.101 55.752 -4.651 RESID 143 (D): CB 37.298 37.298 40.343 -3.045 RESID 143 (D): H 8.473 8.473 8.054 0.419 RESID 144 (N): N 120.743 120.743 117.840 2.903 RESID 144 (N): HA 5.079 5.079 4.677 0.402 RESID 144 (N): C 171.278 171.278 173.413 -2.135 RESID 144 (N): CA 49.474 49.474 52.604 -3.130 RESID 144 (N): CB 38.179 38.179 39.951 -1.772 RESID 144 (N): H 7.867 7.867 7.506 0.361 RESID 145 (I): N 122.844 122.844 121.872 0.972 RESID 145 (I): HA 3.840 3.840 4.349 -0.509 RESID 145 (I): C 172.420 172.420 174.732 -2.312 RESID 145 (I): CA 57.861 57.861 58.890 -1.029 RESID 145 (I): CB 33.407 33.407 39.320 -5.913 RESID 145 (I): H 8.770 8.770 8.137 0.633 RESID 146 (D): N 125.428 125.428 126.360 -0.932 RESID 146 (D): HA 4.653 4.653 4.542 0.111 RESID 146 (D): C 172.931 172.931 175.813 -2.882 RESID 146 (D): CA 53.352 53.352 56.038 -2.686 RESID 146 (D): CB 43.912 43.912 43.046 0.866 RESID 146 (D): H 9.355 9.355 8.896 0.459 RESID 147 (S): N 108.442 108.442 109.948 -1.506 RESID 147 (S): HA 5.054 5.054 4.740 0.314 RESID 147 (S): C 169.957 169.957 172.283 -2.326 RESID 147 (S): CA 54.584 54.584 57.390 -2.806 RESID 147 (S): CB 62.518 62.518 65.542 -3.024 RESID 147 (S): H 7.927 7.927 7.838 0.089 RESID 148 (I): N 110.150 110.150 116.724 -6.574 RESID 148 (I): HA 5.649 5.649 5.177 0.472 RESID 148 (I): C 171.932 171.932 173.758 -1.826 RESID 148 (I): CA 56.622 56.622 59.208 -2.586 RESID 148 (I): CB 38.713 38.713 41.976 -3.263 RESID 148 (I): H 8.043 8.043 7.916 0.127 RESID 149 (H): N 118.612 118.612 122.677 -4.065 RESID 149 (H): HA 6.490 6.490 5.498 0.992 RESID 149 (H): C 174.287 174.287 174.237 0.050 RESID 149 (H): CA 51.902 51.902 54.689 -2.787 RESID 149 (H): CB 33.959 33.959 34.011 -0.052 RESID 149 (H): H 9.331 9.331 8.805 0.526 RESID 150 (F): N 117.037 117.037 123.758 -6.721 RESID 150 (F): HA 5.530 5.530 4.657 0.873 RESID 150 (F): C 172.808 172.808 172.908 -0.100 RESID 150 (F): CA 56.503 56.503 56.997 -0.494 RESID 150 (F): CB 39.280 39.280 40.740 -1.460 RESID 150 (F): H 8.788 8.788 9.226 -0.438 RESID 151 (M): N 119.781 119.781 123.404 -3.623 RESID 151 (M): HA 4.664 4.664 4.417 0.247 RESID 151 (M): C 170.282 170.282 174.143 -3.861 RESID 151 (M): CA 52.146 52.146 53.194 -1.048 RESID 151 (M): CB 34.947 34.947 37.514 -2.567 RESID 151 (M): H 9.761 9.761 7.922 1.839 RESID 152 (Y): N 117.149 117.149 116.828 0.321 RESID 152 (Y): HA 4.076 4.076 4.428 -0.352 RESID 152 (Y): C 171.554 171.554 173.844 -2.290 RESID 152 (Y): CA 55.345 55.345 56.512 -1.167 RESID 152 (Y): CB 36.904 36.904 38.365 -1.461 RESID 152 (Y): H 6.275 6.275 8.101 -1.826 RESID 153 (A): N 121.523 121.523 122.086 -0.563 RESID 153 (A): HA 4.163 4.163 4.455 -0.292 RESID 153 (A): C 173.777 173.777 175.373 -1.596 RESID 153 (A): CA 49.185 49.185 51.872 -2.687 RESID 153 (A): CB 19.965 19.965 18.918 1.047 RESID 153 (A): H 10.019 10.019 8.163 1.856 RESID 154 (N): N 114.643 114.643 116.781 -2.138 RESID 154 (N): HA 5.184 5.184 4.950 0.234 RESID 154 (N): C 173.267 173.267 174.032 -0.765 RESID 154 (N): CA 49.915 49.915 52.468 -2.553 RESID 154 (N): CB 36.713 36.713 39.955 -3.242 RESID 154 (N): H 8.141 8.141 7.973 0.168 RESID 156 (K): N 119.099 119.099 120.771 -1.672 RESID 156 (K): HA 4.738 4.738 4.576 0.162 RESID 156 (K): C 173.965 173.965 176.111 -2.146 RESID 156 (K): CA 53.872 53.872 54.312 -0.440 RESID 156 (K): CB 30.426 30.426 33.987 -3.561 RESID 156 (K): H 8.298 8.298 8.735 -0.437 RESID 157 (S): N 115.584 115.584 114.472 1.112 RESID 157 (S): HA 5.055 5.055 3.496 1.559 RESID 157 (S): C 169.925 169.925 174.007 -4.082 RESID 157 (S): CA 55.617 55.617 58.796 -3.179 RESID 157 (S): CB 63.180 63.180 63.631 -0.451 RESID 157 (S): H 8.240 8.240 8.448 -0.208 RESID 158 (G): N 108.219 108.219 107.607 0.612 RESID 158 (G): C 168.322 168.322 171.556 -3.234 RESID 158 (G): CA 43.565 43.565 45.237 -1.672 RESID 158 (G): H 6.942 6.942 7.519 -0.577 RESID 159 (K): N 116.608 116.608 119.247 -2.639 RESID 159 (K): HA 5.521 5.521 5.593 -0.072 RESID 159 (K): C 172.966 172.966 175.472 -2.506 RESID 159 (K): CA 53.141 53.141 55.158 -2.017 RESID 159 (K): CB 34.705 34.705 36.484 -1.779 RESID 159 (K): H 7.925 7.925 8.571 -0.646 RESID 160 (F): N 121.804 121.804 120.599 1.205 RESID 160 (F): HA 5.525 5.525 5.353 0.172 RESID 160 (F): C 168.125 168.125 172.315 -4.190 RESID 160 (F): CA 53.315 53.315 56.111 -2.796 RESID 160 (F): CB 39.051 39.051 42.321 -3.270 RESID 160 (F): H 8.834 8.834 9.149 -0.315 RESID 161 (V): N 119.787 119.787 118.368 1.419 RESID 161 (V): HA 5.378 5.378 4.904 0.474 RESID 161 (V): C 170.736 170.736 173.163 -2.427 RESID 161 (V): CA 56.656 56.656 60.430 -3.774 RESID 161 (V): CB 31.937 31.937 36.214 -4.277 RESID 161 (V): H 9.277 9.277 8.888 0.389 RESID 162 (V): N 121.357 121.357 124.541 -3.184 RESID 162 (V): HA 5.967 5.967 5.288 0.679 RESID 162 (V): C 170.928 170.928 173.274 -2.346 RESID 162 (V): CA 55.686 55.686 58.854 -3.168 RESID 162 (V): CB 33.842 33.842 35.214 -1.372 RESID 162 (V): H 8.453 8.453 8.826 -0.373 RESID 163 (D): N 119.088 119.088 124.380 -5.292 RESID 163 (D): HA 5.579 5.579 5.416 0.163 RESID 163 (D): C 172.563 172.563 174.462 -1.899 RESID 163 (D): CA 49.482 49.482 52.782 -3.300 RESID 163 (D): CB 42.463 42.463 44.346 -1.883 RESID 163 (D): H 9.233 9.233 8.833 0.400 RESID 164 (N): N 117.316 117.316 116.211 1.105 RESID 164 (N): HA 4.649 4.649 4.562 0.087 RESID 164 (N): C 170.940 170.940 174.669 -3.729 RESID 164 (N): CA 52.672 52.672 54.594 -1.923 RESID 164 (N): CB 35.395 35.395 37.361 -1.966 RESID 164 (N): H 9.864 9.864 8.598 1.266 RESID 165 (I): N 118.660 118.660 120.588 -1.928 RESID 165 (I): HA 5.439 5.439 4.450 0.989 RESID 165 (I): C 173.336 173.336 175.656 -2.320 RESID 165 (I): CA 59.155 59.155 60.171 -1.016 RESID 165 (I): CB 35.187 35.187 35.347 -0.160 RESID 165 (I): H 8.716 8.716 8.257 0.459 RESID 166 (K): N 127.896 127.896 126.646 1.250 RESID 166 (K): HA 5.178 5.178 5.023 0.155 RESID 166 (K): C 170.453 170.453 175.727 -5.274 RESID 166 (K): CA 52.524 52.524 54.180 -1.656 RESID 166 (K): CB 35.246 35.246 36.087 -0.841 RESID 166 (K): H 9.921 9.921 9.174 0.747 RESID 167 (L): N 120.747 120.747 121.106 -0.359 RESID 167 (L): HA 4.836 4.836 4.714 0.122 RESID 167 (L): C 173.703 173.703 175.730 -2.027 RESID 167 (L): CA 50.579 50.579 53.895 -3.316 RESID 167 (L): CB 40.711 40.711 43.279 -2.567 RESID 167 (L): H 8.552 8.552 8.548 0.004 RESID 168 (I): N 116.914 116.914 121.003 -4.089 RESID 168 (I): HA 4.989 4.989 5.401 -0.412 RESID 168 (I): C 173.923 173.923 176.481 -2.558 RESID 168 (I): CA 57.376 57.376 58.555 -1.179 RESID 168 (I): CB 38.938 38.938 40.932 -1.994 RESID 168 (I): H 8.523 8.523 9.046 -0.523 RESID 169 (G): N 114.527 114.527 113.181 1.346 RESID 169 (G): C 169.252 169.252 173.563 -4.311 RESID 169 (G): CA 42.925 42.925 43.728 -0.803 RESID 169 (G): H 8.942 8.942 8.933 0.009 RESID 170 (A): N 123.678 123.678 121.330 2.348 RESID 170 (A): HA 4.424 4.424 4.318 0.106 RESID 170 (A): C 174.985 174.985 179.220 -4.235 RESID 170 (A): CA 49.344 49.344 51.846 -2.502 RESID 170 (A): CB 17.087 17.087 19.441 -2.354 RESID 170 (A): H 8.321 8.321 8.249 0.072 RESID 171 (L): N 122.139 122.139 117.497 4.642 RESID 171 (L): HA 4.405 4.405 4.566 -0.161 RESID 171 (L): C 174.478 174.478 176.151 -1.673 RESID 171 (L): CA 52.634 52.634 54.725 -2.091 RESID 171 (L): CB 40.111 40.111 38.802 1.309 RESID 171 (L): H 8.182 8.182 8.437 -0.255 N HA C CA CB H RESID 3 (S): -1.563 ----- -0.299 ----- ----- -0.268 RESID 6 (G): 3.651 ----- -2.991 -2.164 ----- 0.011 RESID 7 (E): 0.116 -0.205 -2.201 -2.475 -2.026 0.106 RESID 8 (K): 1.188 -0.139 -2.907 -2.303 -2.019 -0.105 RESID 9 (M): 4.332 0.201 -2.583 -2.196 -4.446 0.423 RESID 10 (L): 3.976 0.139 -2.573 -2.550 -2.427 0.803 RESID 11 (D): -2.094 -0.121 -3.302 -0.175 -4.446 0.484 RESID 12 (D): 4.444 0.091 -0.858 -3.029 -3.992 -0.534 RESID 13 (F): 2.145 0.127 -3.471 -0.497 -4.817 1.258 RESID 14 (E): -5.484 0.850 -2.164 -5.137 -4.816 -0.198 RESID 15 (G): 0.443 ----- -2.523 -2.212 ----- 0.280 RESID 16 (V): 1.191 0.178 -2.723 -3.034 -2.086 -0.051 RESID 17 (L): -4.023 0.307 -1.920 -2.536 -3.230 -0.035 RESID 18 (N): 2.891 0.202 -1.895 -1.383 -1.423 0.883 RESID 19 (W): -0.117 -0.295 -1.826 -0.705 -4.482 -1.094 RESID 20 (G): 0.337 ----- -2.638 -3.412 ----- 0.502 RESID 21 (S): -7.175 0.718 -3.709 -2.916 -0.260 0.673 RESID 22 (Y): -1.523 0.407 -2.477 -2.526 -2.588 0.141 RESID 23 (S): -5.551 -0.195 -4.106 -1.458 -3.967 0.008 RESID 24 (G): -5.270 ----- -3.387 -2.349 ----- -0.315 RESID 25 (E): -2.372 -0.368 -2.602 -1.674 -6.179 1.436 RESID 26 (G): -5.497 ----- -2.319 -2.574 ----- -0.230 RESID 27 (A): -0.100 0.209 -1.499 -1.652 -3.538 -0.691 RESID 28 (K): -3.016 0.324 -4.042 -2.719 -0.211 -0.006 RESID 29 (V): -7.588 1.058 -4.958 -4.345 -1.633 -0.489 RESID 30 (S): -1.661 0.177 -1.892 -3.442 -2.513 0.479 RESID 31 (T): -6.398 0.628 -1.980 -4.712 -0.876 0.072 RESID 32 (K): -5.507 0.066 -3.071 -1.778 -2.166 -0.244 RESID 33 (I): 1.220 0.227 -2.170 -2.943 -5.148 0.259 RESID 34 (V): -3.135 0.196 -2.062 -2.358 -0.633 -0.189 RESID 35 (S): -0.875 -0.372 ----- -0.029 -3.003 -0.096 RESID 36 (G): 1.351 ----- -2.493 -2.445 ----- 0.893 RESID 37 (K): 11.962 -0.277 -1.817 -2.311 -2.887 1.154 RESID 38 (T): -0.169 -0.097 -2.142 -3.340 -2.937 -0.268 RESID 40 (N): 5.799 0.253 -1.953 -2.440 -1.375 2.226 RESID 41 (G): 5.088 ----- -5.529 -2.257 ----- 0.959 RESID 42 (M): -0.756 -0.197 -2.421 -1.556 -1.714 -0.793 RESID 43 (E): 0.240 0.110 -1.334 -3.112 -2.696 0.549 RESID 44 (V): 4.402 -0.582 -1.325 -1.090 -6.379 0.308 RESID 45 (S): -3.019 -0.584 -2.336 -3.324 -4.390 -0.195 RESID 46 (Y): 3.622 -0.306 -2.316 -3.625 -3.821 -0.719 RESID 47 (T): -0.556 0.539 -2.753 -4.234 -0.423 0.712 RESID 48 (G): 0.646 ----- -1.382 -1.358 ----- -0.164 RESID 49 (T): -4.857 0.452 -2.735 -2.412 -0.822 1.132 RESID 51 (D): -2.763 0.129 -3.556 -2.353 -3.654 0.804 RESID 52 (G): -1.112 ----- -2.943 -2.291 ----- 0.018 RESID 53 (Y): -2.798 -0.705 -4.170 -3.853 -1.149 -0.831 RESID 54 (W): -6.767 -0.246 -3.329 -4.074 -2.848 -1.419 RESID 55 (G): 1.258 ----- -3.504 -2.242 ----- -0.007 RESID 56 (T): -0.261 1.012 -2.130 -3.589 -2.566 0.990 RESID 57 (V): -3.059 1.016 -5.667 -5.187 -0.511 0.397 RESID 58 (Y): 1.463 0.431 -1.764 -3.622 -3.076 -0.220 RESID 59 (S): -1.609 -0.095 -2.621 -0.617 -2.602 -0.242 RESID 60 (L): 2.268 0.348 -1.665 -3.352 -0.909 0.923 RESID 61 (P): ----- 0.366 -2.646 -3.564 -2.750 ----- RESID 62 (D): -0.049 0.138 -2.407 -3.149 -2.801 -0.544 RESID 63 (G): 1.966 ----- -2.009 -1.390 ----- -0.152 RESID 64 (D): -5.807 0.474 -0.756 -2.201 -4.211 0.329 RESID 65 (W): 7.194 0.190 -2.820 -3.735 -2.369 1.338 RESID 66 (S): -4.184 -0.066 ----- -1.772 -2.192 0.529 RESID 70 (K): 0.165 -0.743 -5.880 -3.765 -1.864 0.334 RESID 71 (I): 1.637 0.557 -6.510 -5.451 1.195 -0.238 RESID 72 (S): 7.169 0.641 -3.334 -3.876 -2.099 0.786 RESID 73 (F): -1.029 -0.420 -4.029 -0.621 -3.315 -0.008 RESID 74 (D): -1.971 0.585 -1.159 -2.950 -1.475 0.144 RESID 75 (I): -4.976 1.141 -1.719 -2.068 -0.024 1.484 RESID 76 (K): -1.643 -0.011 -2.029 -0.736 -2.584 -0.257 RESID 77 (S): 4.013 0.281 -2.466 -3.801 -1.863 0.660 RESID 78 (V): 3.574 -0.136 -1.809 -0.892 -2.190 0.016 RESID 79 (D): -2.619 -0.136 -2.424 -2.317 -5.105 0.518 RESID 80 (G): 1.767 ----- -2.143 -2.311 ----- -0.269 RESID 81 (S): 1.184 -0.073 -1.111 -2.604 -4.098 0.592 RESID 82 (A): 3.064 0.359 -3.016 -2.360 -2.300 0.216 RESID 83 (N): -0.282 0.416 -4.154 -2.663 -0.449 0.014 RESID 84 (E): 6.202 -0.081 -4.669 -2.150 -1.710 -0.468 RESID 85 (I): -2.016 -0.054 -1.418 -1.121 -2.118 -0.201 RESID 86 (R): -5.815 0.447 -2.649 -1.716 -0.985 0.860 RESID 87 (F): -0.641 0.271 ----- -2.343 -0.353 0.006 RESID 88 (M): 13.566 0.429 -4.844 -3.299 0.323 -0.180 RESID 89 (I): 1.788 -0.117 -3.283 -1.527 -2.137 0.496 RESID 90 (A): -2.229 0.585 -0.645 -3.128 -2.105 -0.380 RESID 91 (E): -3.975 0.409 -2.533 -2.988 -1.579 0.182 RESID 92 (K): -2.368 0.150 -2.532 -2.764 -2.482 -0.043 RESID 93 (S): -0.729 -0.333 -0.832 -4.783 -2.211 -0.636 RESID 94 (I): 1.350 0.136 -2.655 -1.919 -2.367 0.368 RESID 95 (N): -2.451 0.307 -2.332 -3.918 -2.122 0.205 RESID 96 (G): 0.173 ----- -4.055 -1.670 ----- -0.910 RESID 97 (V): -1.532 0.207 -3.078 -2.420 -2.337 0.184 RESID 98 (G): 6.507 ----- -3.548 -3.120 ----- 0.109 RESID 99 (D): 0.856 -0.400 -2.374 -2.479 -5.172 1.385 RESID 100 (G): 1.752 ----- -5.388 -3.804 ----- -0.111 RESID 101 (E): -1.665 0.420 -1.728 -1.241 0.266 -0.215 RESID 102 (H): 0.686 0.295 1.150 -1.426 0.979 0.963 RESID 103 (W): -0.553 -0.376 -1.592 -1.237 -3.460 0.795 RESID 104 (V): -2.897 0.766 -1.338 -1.807 -0.228 0.977 RESID 105 (Y): 0.924 -0.419 -4.216 1.147 0.705 0.691 RESID 106 (S): 10.163 -0.205 -2.869 -0.561 -4.195 -0.675 RESID 107 (I): -2.967 0.184 -1.855 -3.568 -3.302 -0.314 RESID 108 (T): 7.174 -0.252 -2.680 -1.347 -2.229 0.437 RESID 109 (P): ----- -0.253 -4.392 -2.677 -2.762 ----- RESID 110 (D): 4.008 0.362 -2.929 -3.269 -2.218 0.801 RESID 111 (S): -0.870 -0.175 ----- -0.553 -3.426 -0.040 RESID 112 (S): 0.906 0.235 -2.485 -3.584 -2.434 0.070 RESID 113 (W): -1.701 0.015 -2.212 -1.264 -2.369 -0.232 RESID 114 (K): -1.950 0.374 -2.251 -3.109 -1.406 -0.603 RESID 115 (T): -1.344 0.593 -3.073 -3.559 -1.392 0.119 RESID 116 (I): 2.607 0.035 -3.970 -4.419 -3.080 0.362 RESID 117 (E): -4.159 0.407 -2.251 -4.114 0.478 -0.326 RESID 118 (I): -0.736 0.214 -2.001 -3.061 -1.413 1.663 RESID 119 (P): ----- -0.307 -1.884 -2.239 -3.740 ----- RESID 120 (F): 5.193 0.573 -1.472 -1.953 -2.713 -0.681 RESID 121 (S): -4.421 0.734 -2.232 -3.039 -1.456 0.623 RESID 122 (S): 0.023 0.751 -1.453 -3.060 -1.897 1.038 RESID 123 (F): -0.888 -0.434 -2.045 0.034 -1.319 0.362 RESID 124 (R): -1.986 0.171 -2.338 -2.567 -2.580 0.216 RESID 125 (R): 4.001 -0.866 -1.992 -1.101 -3.212 -0.077 RESID 126 (R): 0.064 -0.244 -1.698 -1.345 -0.432 -0.428 RESID 127 (L): -2.689 0.253 -1.707 -3.663 -0.309 0.275 RESID 128 (D): -0.387 -0.031 -3.384 -2.464 -4.861 0.714 RESID 129 (Y): -0.843 -0.234 -3.411 -1.083 -1.879 -0.592 RESID 130 (Q): -1.993 -0.494 -2.635 -2.507 -1.734 -1.627 RESID 132 (P): ----- 0.174 -1.467 -2.266 -2.724 ----- RESID 133 (G): -2.812 ----- -2.891 -1.342 ----- -0.196 RESID 134 (Q): -3.196 0.308 -2.252 -2.250 -3.641 -0.179 RESID 135 (D): -2.057 -0.258 -1.568 -1.513 -5.297 0.320 RESID 136 (M): -6.072 -0.777 -1.921 -0.079 -3.455 -0.866 RESID 137 (S): 3.369 -0.051 -1.151 -1.089 -0.984 0.191 RESID 138 (G): 5.291 ----- -3.468 -1.185 ----- 1.880 RESID 139 (T): -0.761 0.269 -4.525 -3.668 -1.749 1.195 RESID 140 (L): 9.083 -0.630 -3.399 -2.472 -5.362 0.279 RESID 141 (D): 9.476 -0.041 -3.382 -1.029 -3.806 0.787 RESID 142 (L): 0.129 -0.146 ----- -2.392 -1.680 -0.823 RESID 143 (D): -2.363 0.435 -2.726 -4.651 -3.045 0.419 RESID 144 (N): 2.903 0.402 -2.135 -3.130 -1.772 0.361 RESID 145 (I): 0.972 -0.509 -2.312 -1.029 -5.913 0.633 RESID 146 (D): -0.932 0.111 -2.882 -2.686 0.866 0.459 RESID 147 (S): -1.506 0.314 -2.326 -2.806 -3.024 0.089 RESID 148 (I): -6.574 0.472 -1.826 -2.586 -3.263 0.127 RESID 149 (H): -4.065 0.992 0.050 -2.787 -0.052 0.526 RESID 150 (F): -6.721 0.873 -0.100 -0.494 -1.460 -0.438 RESID 151 (M): -3.623 0.247 -3.861 -1.048 -2.567 1.839 RESID 152 (Y): 0.321 -0.352 -2.290 -1.167 -1.461 -1.826 RESID 153 (A): -0.563 -0.292 -1.596 -2.687 1.047 1.856 RESID 154 (N): -2.138 0.234 -0.765 -2.553 -3.242 0.168 RESID 156 (K): -1.672 0.162 -2.146 -0.440 -3.561 -0.437 RESID 157 (S): 1.112 1.559 -4.082 -3.179 -0.451 -0.208 RESID 158 (G): 0.612 ----- -3.234 -1.672 ----- -0.577 RESID 159 (K): -2.639 -0.072 -2.506 -2.017 -1.779 -0.646 RESID 160 (F): 1.205 0.172 -4.190 -2.796 -3.270 -0.315 RESID 161 (V): 1.419 0.474 -2.427 -3.774 -4.277 0.389 RESID 162 (V): -3.184 0.679 -2.346 -3.168 -1.372 -0.373 RESID 163 (D): -5.292 0.163 -1.899 -3.300 -1.883 0.400 RESID 164 (N): 1.105 0.087 -3.729 -1.923 -1.966 1.266 RESID 165 (I): -1.928 0.989 -2.320 -1.016 -0.160 0.459 RESID 166 (K): 1.250 0.155 -5.274 -1.656 -0.841 0.747 RESID 167 (L): -0.359 0.122 -2.027 -3.316 -2.567 0.004 RESID 168 (I): -4.089 -0.412 -2.558 -1.179 -1.994 -0.523 RESID 169 (G): 1.346 ----- -4.311 -0.803 ----- 0.009 RESID 170 (A): 2.348 0.106 -4.235 -2.502 -2.354 0.072 RESID 171 (L): 4.642 -0.161 -1.673 -2.091 1.309 -0.255 DATA CS_STAT_INFO N RMS: 3.772 ppm Count: 157 Average Difference: 0.194 +/- 3.779 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 179 Average Difference: -0.113 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 2.850 ppm Count: 156 Average Difference: 2.599 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 2.660 ppm Count: 160 Average Difference: 2.395 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 2.767 ppm Count: 141 Average Difference: 2.274 +/- 1.581 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 157 Average Difference: -0.179 +/- 0.674 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 124.177 -5.129 RESID 2 (A): HA 4.284 4.284 4.552 -0.268 RESID 2 (A): C 174.144 174.144 177.376 -3.232 RESID 2 (A): CA 48.383 48.383 51.486 -3.103 RESID 2 (A): CB 19.829 19.829 19.461 0.368 RESID 2 (A): H 9.577 9.577 8.297 1.280 RESID 3 (S): N 114.278 114.278 115.977 -1.699 RESID 3 (S): C 173.040 173.040 175.385 -2.345 RESID 3 (S): H 8.152 8.152 8.605 -0.453 RESID 6 (G): N 112.362 112.362 108.797 3.565 RESID 6 (G): C 170.686 170.686 173.115 -2.429 RESID 6 (G): CA 43.313 43.313 46.084 -2.772 RESID 6 (G): H 8.750 8.750 8.718 0.032 RESID 7 (E): N 117.722 117.722 117.512 0.210 RESID 7 (E): HA 5.429 5.429 5.328 0.101 RESID 7 (E): C 172.744 172.744 174.375 -1.631 RESID 7 (E): CA 52.248 52.248 54.193 -1.945 RESID 7 (E): CB 31.170 31.170 33.743 -2.573 RESID 7 (E): H 8.078 8.078 7.673 0.405 RESID 8 (K): N 122.832 122.832 119.678 3.154 RESID 8 (K): HA 4.539 4.539 4.615 -0.076 RESID 8 (K): C 171.963 171.963 174.387 -2.424 RESID 8 (K): CA 52.565 52.565 55.214 -2.649 RESID 8 (K): CB 33.185 33.185 36.471 -3.286 RESID 8 (K): H 8.434 8.434 8.231 0.203 RESID 9 (M): N 128.562 128.562 124.107 4.455 RESID 9 (M): HA 4.536 4.536 4.678 -0.142 RESID 9 (M): C 172.911 172.911 175.997 -3.086 RESID 9 (M): CA 53.012 53.012 55.160 -2.148 RESID 9 (M): CB 28.376 28.376 32.987 -4.611 RESID 9 (M): H 8.984 8.984 8.590 0.394 RESID 10 (L): N 129.881 129.881 127.534 2.347 RESID 10 (L): HA 4.664 4.664 4.571 0.094 RESID 10 (L): C 174.887 174.887 177.071 -2.184 RESID 10 (L): CA 53.213 53.213 55.828 -2.615 RESID 10 (L): CB 40.399 40.399 43.175 -2.776 RESID 10 (L): H 9.751 9.751 9.044 0.707 RESID 11 (D): N 115.516 115.516 116.830 -1.314 RESID 11 (D): HA 4.723 4.723 4.739 -0.016 RESID 11 (D): C 170.836 170.836 173.849 -3.013 RESID 11 (D): CA 53.583 53.583 53.985 -0.402 RESID 11 (D): CB 40.219 40.219 44.076 -3.857 RESID 11 (D): H 8.110 8.110 7.641 0.469 RESID 12 (D): N 124.144 124.144 122.782 1.362 RESID 12 (D): HA 4.851 4.851 4.441 0.410 RESID 12 (D): C 175.055 175.055 175.150 -0.095 RESID 12 (D): CA 50.310 50.310 52.368 -2.058 RESID 12 (D): CB 38.195 38.195 40.653 -2.458 RESID 12 (D): H 8.053 8.053 8.602 -0.549 RESID 13 (F): N 117.584 117.584 115.465 2.119 RESID 13 (F): HA 4.272 4.272 4.260 0.012 RESID 13 (F): C 171.960 171.960 175.847 -3.887 RESID 13 (F): CA 58.913 58.913 58.949 -0.036 RESID 13 (F): CB 32.175 32.175 36.404 -4.229 RESID 13 (F): H 9.327 9.327 8.001 1.326 RESID 14 (E): N 113.122 113.122 116.703 -3.581 RESID 14 (E): HA 5.049 5.049 4.573 0.476 RESID 14 (E): C 175.300 175.300 177.391 -2.091 RESID 14 (E): CA 51.981 51.981 56.922 -4.941 RESID 14 (E): CB 24.994 24.994 30.385 -5.391 RESID 14 (E): H 8.165 8.165 8.578 -0.413 RESID 15 (G): N 110.108 110.108 108.536 1.572 RESID 15 (G): C 171.609 171.609 173.503 -1.894 RESID 15 (G): CA 41.854 41.854 44.733 -2.879 RESID 15 (G): H 8.117 8.117 7.763 0.354 RESID 16 (V): N 121.792 121.792 121.083 0.709 RESID 16 (V): HA 4.271 4.271 4.112 0.159 RESID 16 (V): C 173.203 173.203 176.068 -2.865 RESID 16 (V): CA 59.283 59.283 62.292 -3.009 RESID 16 (V): CB 30.201 30.201 32.351 -2.150 RESID 16 (V): H 8.190 8.190 8.077 0.113 RESID 17 (L): N 124.682 124.682 125.979 -1.297 RESID 17 (L): HA 4.898 4.898 4.425 0.473 RESID 17 (L): C 174.685 174.685 176.404 -1.719 RESID 17 (L): CA 52.798 52.798 55.654 -2.856 RESID 17 (L): CB 39.136 39.136 42.513 -3.377 RESID 17 (L): H 8.500 8.500 8.250 0.250 RESID 18 (N): N 127.589 127.589 122.630 4.959 RESID 18 (N): HA 5.147 5.147 4.410 0.737 RESID 18 (N): C 171.583 171.583 173.015 -1.432 RESID 18 (N): CA 50.977 50.977 52.018 -1.041 RESID 18 (N): CB 37.143 37.143 38.441 -1.298 RESID 18 (N): H 9.956 9.956 8.114 1.842 RESID 19 (W): N 119.913 119.913 118.215 1.698 RESID 19 (W): HA 5.058 5.058 4.984 0.074 RESID 19 (W): C 174.918 174.918 176.814 -1.896 RESID 19 (W): CA 55.376 55.376 55.939 -0.563 RESID 19 (W): CB 27.400 27.400 31.545 -4.145 RESID 19 (W): H 7.057 7.057 7.416 -0.359 RESID 20 (G): N 112.934 112.934 109.749 3.185 RESID 20 (G): C 171.436 171.436 173.023 -1.587 RESID 20 (G): CA 40.940 40.940 44.767 -3.827 RESID 20 (G): H 9.622 9.622 8.999 0.623 RESID 21 (S): N 114.752 114.752 115.407 -0.655 RESID 21 (S): HA 5.686 5.686 5.377 0.309 RESID 21 (S): C 170.314 170.314 173.413 -3.099 RESID 21 (S): CA 55.911 55.911 57.410 -1.499 RESID 21 (S): CB 64.070 64.070 66.727 -2.656 RESID 21 (S): H 8.899 8.899 8.477 0.422 RESID 22 (Y): N 118.001 118.001 121.260 -3.259 RESID 22 (Y): HA 5.300 5.300 5.053 0.247 RESID 22 (Y): C 170.760 170.760 173.386 -2.626 RESID 22 (Y): CA 53.650 53.650 56.315 -2.665 RESID 22 (Y): CB 37.824 37.824 41.377 -3.554 RESID 22 (Y): H 8.807 8.807 8.661 0.146 RESID 23 (S): N 109.826 109.826 115.680 -5.854 RESID 23 (S): HA 4.912 4.912 5.030 -0.118 RESID 23 (S): C 169.918 169.918 173.702 -3.784 RESID 23 (S): CA 55.664 55.664 56.870 -1.206 RESID 23 (S): CB 62.361 62.361 66.234 -3.873 RESID 23 (S): H 8.435 8.435 8.420 0.015 RESID 24 (G): N 103.788 103.788 107.473 -3.685 RESID 24 (G): C 170.240 170.240 174.313 -4.073 RESID 24 (G): CA 42.767 42.767 46.357 -3.590 RESID 24 (G): H 7.339 7.339 8.578 -1.239 RESID 25 (E): N 116.420 116.420 122.015 -5.595 RESID 25 (E): HA 4.109 4.109 4.699 -0.590 RESID 25 (E): C 173.683 173.683 176.299 -2.616 RESID 25 (E): CA 53.687 53.687 55.534 -1.847 RESID 25 (E): CB 25.146 25.146 29.314 -4.168 RESID 25 (E): H 8.962 8.962 7.899 1.063 RESID 26 (G): N 106.660 106.660 108.482 -1.822 RESID 26 (G): C 171.638 171.638 173.408 -1.770 RESID 26 (G): CA 43.173 43.173 45.891 -2.718 RESID 26 (G): H 8.483 8.483 8.658 -0.175 RESID 27 (A): N 123.407 123.407 120.664 2.743 RESID 27 (A): HA 4.647 4.647 4.589 0.058 RESID 27 (A): C 174.232 174.232 175.125 -0.893 RESID 27 (A): CA 49.563 49.563 51.052 -1.489 RESID 27 (A): CB 17.538 17.538 21.957 -4.419 RESID 27 (A): H 7.182 7.182 7.662 -0.480 RESID 28 (K): N 117.590 117.590 119.218 -1.628 RESID 28 (K): HA 4.892 4.892 4.703 0.189 RESID 28 (K): C 171.365 171.365 174.086 -2.721 RESID 28 (K): CA 52.419 52.419 56.317 -3.898 RESID 28 (K): CB 34.544 34.544 36.562 -2.018 RESID 28 (K): H 8.650 8.650 8.664 -0.014 RESID 29 (V): N 118.148 118.148 124.533 -6.385 RESID 29 (V): HA 5.241 5.241 4.249 0.992 RESID 29 (V): C 169.809 169.809 175.578 -5.769 RESID 29 (V): CA 57.083 57.083 62.105 -5.022 RESID 29 (V): CB 31.475 31.475 32.875 -1.400 RESID 29 (V): H 8.327 8.327 8.422 -0.095 RESID 30 (S): N 120.964 120.964 125.857 -4.893 RESID 30 (S): HA 4.993 4.993 4.824 0.169 RESID 30 (S): C 170.354 170.354 173.219 -2.865 RESID 30 (S): CA 54.438 54.438 56.916 -2.478 RESID 30 (S): CB 63.262 63.262 64.357 -1.095 RESID 30 (S): H 8.797 8.797 8.718 0.079 RESID 31 (T): N 112.970 112.970 117.973 -5.003 RESID 31 (T): HA 5.618 5.618 5.259 0.359 RESID 31 (T): C 171.857 171.857 174.568 -2.711 RESID 31 (T): CA 56.212 56.212 60.868 -4.656 RESID 31 (T): CB 69.719 69.719 69.354 0.365 RESID 31 (T): H 8.384 8.384 8.607 -0.223 RESID 32 (K): N 119.710 119.710 125.992 -6.282 RESID 32 (K): HA 4.726 4.726 4.709 0.017 RESID 32 (K): C 171.734 171.734 174.782 -3.048 RESID 32 (K): CA 52.973 52.973 54.503 -1.530 RESID 32 (K): CB 34.094 34.094 36.980 -2.886 RESID 32 (K): H 8.530 8.530 8.829 -0.299 RESID 33 (I): N 124.276 124.276 122.369 1.907 RESID 33 (I): HA 4.974 4.974 4.249 0.725 RESID 33 (I): C 173.578 173.578 176.296 -2.718 RESID 33 (I): CA 57.439 57.439 61.503 -4.064 RESID 33 (I): CB 33.463 33.463 38.068 -4.605 RESID 33 (I): H 8.669 8.669 8.483 0.186 RESID 34 (V): N 121.698 121.698 121.542 0.156 RESID 34 (V): HA 4.867 4.867 4.658 0.209 RESID 34 (V): C 172.702 172.702 174.719 -2.017 RESID 34 (V): CA 56.659 56.659 59.625 -2.966 RESID 34 (V): CB 33.909 33.909 35.165 -1.256 RESID 34 (V): H 8.463 8.463 8.178 0.285 RESID 35 (S): N 115.704 115.704 116.335 -0.631 RESID 35 (S): HA 4.590 4.590 4.453 0.137 RESID 35 (S): CA 58.345 58.345 59.731 -1.386 RESID 35 (S): CB 60.619 60.619 63.525 -2.906 RESID 35 (S): H 8.271 8.271 8.567 -0.296 RESID 36 (G): N 113.970 113.970 112.941 1.029 RESID 36 (G): C 170.257 170.257 174.121 -3.864 RESID 36 (G): CA 40.698 40.698 43.767 -3.069 RESID 36 (G): H 9.267 9.267 8.284 0.983 RESID 37 (K): N 129.227 129.227 119.253 9.974 RESID 37 (K): HA 3.355 3.355 4.207 -0.852 RESID 37 (K): C 174.912 174.912 176.679 -1.767 RESID 37 (K): CA 55.555 55.555 58.083 -2.528 RESID 37 (K): CB 29.409 29.409 32.670 -3.261 RESID 37 (K): H 8.484 8.484 8.213 0.271 RESID 38 (T): N 109.924 109.924 111.970 -2.046 RESID 38 (T): HA 4.398 4.398 4.510 -0.112 RESID 38 (T): C 171.818 171.818 174.109 -2.291 RESID 38 (T): CA 57.223 57.223 60.972 -3.749 RESID 38 (T): CB 67.805 67.805 70.811 -3.006 RESID 38 (T): H 7.549 7.549 8.055 -0.506 RESID 40 (N): N 129.674 129.674 122.895 6.779 RESID 40 (N): HA 5.523 5.523 4.964 0.559 RESID 40 (N): C 173.717 173.717 175.421 -1.704 RESID 40 (N): CA 50.322 50.322 52.613 -2.291 RESID 40 (N): CB 38.188 38.188 40.366 -2.178 RESID 40 (N): H 10.958 10.958 8.351 2.607 RESID 41 (G): N 111.261 111.261 106.972 4.289 RESID 41 (G): C 166.652 166.652 172.707 -6.055 RESID 41 (G): CA 41.711 41.711 43.757 -2.046 RESID 41 (G): H 9.674 9.674 8.799 0.875 RESID 42 (M): N 119.165 119.165 118.909 0.256 RESID 42 (M): HA 4.849 4.849 5.009 -0.160 RESID 42 (M): C 171.154 171.154 173.676 -2.522 RESID 42 (M): CA 51.503 51.503 53.651 -2.148 RESID 42 (M): CB 33.293 33.293 36.555 -3.262 RESID 42 (M): H 7.550 7.550 7.989 -0.439 RESID 43 (E): N 128.221 128.221 125.623 2.598 RESID 43 (E): HA 4.866 4.866 4.985 -0.119 RESID 43 (E): C 172.612 172.612 175.023 -2.411 RESID 43 (E): CA 51.679 51.679 54.085 -2.406 RESID 43 (E): CB 30.396 30.396 33.162 -2.766 RESID 43 (E): H 9.355 9.355 9.142 0.213 RESID 44 (V): N 131.011 131.011 126.727 4.284 RESID 44 (V): HA 4.362 4.362 4.315 0.047 RESID 44 (V): C 171.752 171.752 175.261 -3.509 RESID 44 (V): CA 58.335 58.335 61.429 -3.094 RESID 44 (V): CB 28.950 28.950 31.315 -2.365 RESID 44 (V): H 9.002 9.002 8.738 0.264 RESID 45 (S): N 120.764 120.764 124.795 -4.031 RESID 45 (S): HA 4.975 4.975 4.650 0.325 RESID 45 (S): C 170.500 170.500 173.748 -3.248 RESID 45 (S): CA 53.547 53.547 58.698 -5.151 RESID 45 (S): CB 61.650 61.650 63.050 -1.401 RESID 45 (S): H 8.511 8.511 8.860 -0.349 RESID 46 (Y): N 123.478 123.478 128.700 -5.222 RESID 46 (Y): HA 5.275 5.275 4.585 0.690 RESID 46 (Y): C 171.644 171.644 176.562 -4.918 RESID 46 (Y): CA 52.235 52.235 59.627 -7.391 RESID 46 (Y): CB 37.465 37.465 40.501 -3.036 RESID 46 (Y): H 8.511 8.511 8.794 -0.283 RESID 47 (T): N 118.641 118.641 122.272 -3.631 RESID 47 (T): HA 4.793 4.793 4.770 0.023 RESID 47 (T): C 171.614 171.614 173.691 -2.077 RESID 47 (T): CA 58.267 58.267 61.766 -3.499 RESID 47 (T): CB 68.820 68.820 70.633 -1.813 RESID 47 (T): H 8.935 8.935 8.730 0.205 RESID 48 (G): N 112.467 112.467 112.533 -0.066 RESID 48 (G): C 170.521 170.521 171.896 -1.375 RESID 48 (G): CA 42.076 42.076 43.694 -1.618 RESID 48 (G): H 7.723 7.723 7.655 0.068 RESID 49 (T): N 106.823 106.823 109.933 -3.110 RESID 49 (T): HA 4.913 4.913 4.646 0.267 RESID 49 (T): C 172.529 172.529 175.276 -2.747 RESID 49 (T): CA 57.385 57.385 59.820 -2.435 RESID 49 (T): CB 69.609 69.609 72.060 -2.451 RESID 49 (T): H 8.019 8.019 7.078 0.941 RESID 51 (D): N 118.095 118.095 120.261 -2.166 RESID 51 (D): HA 5.004 5.004 4.720 0.284 RESID 51 (D): C 172.913 172.913 176.548 -3.635 RESID 51 (D): CA 52.245 52.245 53.838 -1.593 RESID 51 (D): CB 38.770 38.770 41.027 -2.257 RESID 51 (D): H 8.613 8.613 8.455 0.158 RESID 52 (G): N 107.075 107.075 107.986 -0.911 RESID 52 (G): C 169.748 169.748 172.259 -2.511 RESID 52 (G): CA 42.906 42.906 44.577 -1.671 RESID 52 (G): H 7.651 7.651 7.945 -0.294 RESID 53 (Y): N 112.556 112.556 118.970 -6.414 RESID 53 (Y): HA 3.621 3.621 3.795 -0.174 RESID 53 (Y): C 169.219 169.219 173.053 -3.834 RESID 53 (Y): CA 52.106 52.106 57.135 -5.029 RESID 53 (Y): CB 39.030 39.030 40.117 -1.087 RESID 53 (Y): H 6.918 6.918 8.121 -1.203 RESID 54 (W): N 112.748 112.748 122.504 -9.756 RESID 54 (W): HA 5.379 5.379 5.355 0.024 RESID 54 (W): C 171.085 171.085 173.532 -2.447 RESID 54 (W): CA 52.260 52.260 55.513 -3.253 RESID 54 (W): CB 29.975 29.975 32.695 -2.720 RESID 54 (W): H 6.406 6.406 6.808 -0.402 RESID 55 (G): N 108.552 108.552 107.689 0.863 RESID 55 (G): C 168.023 168.023 170.909 -2.886 RESID 55 (G): CA 43.448 43.448 45.016 -1.568 RESID 55 (G): H 8.689 8.689 7.983 0.706 RESID 56 (T): N 113.376 113.376 115.039 -1.663 RESID 56 (T): HA 5.868 5.868 4.740 1.128 RESID 56 (T): C 170.376 170.376 173.527 -3.151 RESID 56 (T): CA 57.238 57.238 61.251 -4.013 RESID 56 (T): CB 69.053 69.053 72.365 -3.312 RESID 56 (T): H 9.518 9.518 7.791 1.727 RESID 57 (V): N 123.361 123.361 123.735 -0.374 RESID 57 (V): HA 5.453 5.453 4.165 1.288 RESID 57 (V): C 169.082 169.082 174.248 -5.166 RESID 57 (V): CA 56.049 56.049 61.287 -5.238 RESID 57 (V): CB 33.347 33.347 34.493 -1.146 RESID 57 (V): H 8.956 8.956 8.563 0.393 RESID 58 (Y): N 131.224 131.224 125.935 5.289 RESID 58 (Y): HA 4.576 4.576 5.266 -0.690 RESID 58 (Y): C 172.050 172.050 173.269 -1.219 RESID 58 (Y): CA 51.582 51.582 56.759 -5.177 RESID 58 (Y): CB 34.961 34.961 41.866 -6.905 RESID 58 (Y): H 8.641 8.641 8.302 0.339 RESID 59 (S): N 123.126 123.126 123.307 -0.181 RESID 59 (S): HA 4.304 4.304 4.957 -0.653 RESID 59 (S): C 170.891 170.891 173.786 -2.895 RESID 59 (S): CA 55.452 55.452 57.131 -1.679 RESID 59 (S): CB 60.048 60.048 63.834 -3.787 RESID 59 (S): H 8.217 8.217 8.842 -0.625 RESID 60 (L): N 126.809 126.809 127.801 -0.992 RESID 60 (L): HA 4.253 4.253 4.706 -0.453 RESID 60 (L): C 173.994 173.994 176.218 -2.224 RESID 60 (L): CA 50.050 50.050 54.015 -3.965 RESID 60 (L): CB 39.357 39.357 42.109 -2.752 RESID 60 (L): H 7.838 7.838 7.936 -0.098 RESID 61 (P): HA 4.573 4.573 4.374 0.199 RESID 61 (P): C 173.514 173.514 176.996 -3.482 RESID 61 (P): CA 61.252 61.252 64.547 -3.295 RESID 61 (P): CB 29.315 29.315 32.144 -2.829 RESID 62 (D): N 115.943 115.943 119.133 -3.190 RESID 62 (D): HA 4.839 4.839 4.928 -0.089 RESID 62 (D): C 172.949 172.949 176.148 -3.199 RESID 62 (D): CA 50.706 50.706 53.785 -3.079 RESID 62 (D): CB 40.031 40.031 41.017 -0.986 RESID 62 (D): H 7.018 7.018 8.405 -1.387 RESID 63 (G): N 112.680 112.680 108.570 4.110 RESID 63 (G): C 170.273 170.273 172.437 -2.164 RESID 63 (G): CA 43.001 43.001 44.689 -1.688 RESID 63 (G): H 8.417 8.417 8.576 -0.159 RESID 64 (D): N 115.221 115.221 117.673 -2.452 RESID 64 (D): HA 5.293 5.293 4.497 0.796 RESID 64 (D): C 174.354 174.354 175.215 -0.861 RESID 64 (D): CA 50.267 50.267 51.851 -1.584 RESID 64 (D): CB 37.340 37.340 41.714 -4.374 RESID 64 (D): H 7.766 7.766 7.720 0.046 RESID 65 (W): N 130.747 130.747 122.545 8.202 RESID 65 (W): HA 5.431 5.431 4.818 0.613 RESID 65 (W): C 173.930 173.930 177.117 -3.187 RESID 65 (W): CA 52.044 52.044 56.069 -4.025 RESID 65 (W): CB 26.607 26.607 30.142 -3.535 RESID 65 (W): H 9.687 9.687 8.373 1.314 RESID 66 (S): N 114.151 114.151 116.567 -2.416 RESID 66 (S): HA 4.041 4.041 4.081 -0.040 RESID 66 (S): CA 59.812 59.812 60.922 -1.110 RESID 66 (S): CB 60.892 60.892 62.974 -2.082 RESID 66 (S): H 8.568 8.568 7.862 0.706 RESID 70 (K): N 117.090 117.090 115.163 1.927 RESID 70 (K): HA 4.398 4.398 4.113 0.285 RESID 70 (K): C 170.030 170.030 174.239 -4.209 RESID 70 (K): CA 50.859 50.859 54.859 -4.000 RESID 70 (K): CB 34.956 34.956 36.907 -1.952 RESID 70 (K): H 8.308 8.308 7.588 0.720 RESID 71 (I): N 118.764 118.764 119.978 -1.214 RESID 71 (I): HA 5.214 5.214 4.715 0.499 RESID 71 (I): C 169.396 169.396 174.191 -4.795 RESID 71 (I): CA 55.333 55.333 59.167 -3.834 RESID 71 (I): CB 39.646 39.646 41.156 -1.510 RESID 71 (I): H 7.816 7.816 8.187 -0.371 RESID 72 (S): N 120.952 120.952 117.589 3.363 RESID 72 (S): HA 5.852 5.852 4.982 0.870 RESID 72 (S): C 170.208 170.208 172.796 -2.588 RESID 72 (S): CA 52.457 52.457 55.897 -3.440 RESID 72 (S): CB 64.125 64.125 64.971 -0.846 RESID 72 (S): H 9.237 9.237 8.588 0.649 RESID 73 (F): N 117.161 117.161 119.833 -2.672 RESID 73 (F): HA 5.371 5.371 5.864 -0.493 RESID 73 (F): C 170.381 170.381 173.385 -3.004 RESID 73 (F): CA 53.797 53.797 55.297 -1.500 RESID 73 (F): CB 38.572 38.572 41.899 -3.327 RESID 73 (F): H 8.093 8.093 7.608 0.485 RESID 74 (D): N 120.210 120.210 121.338 -1.128 RESID 74 (D): HA 6.154 6.154 5.567 0.587 RESID 74 (D): C 173.653 173.653 174.485 -0.832 RESID 74 (D): CA 50.896 50.896 53.413 -2.517 RESID 74 (D): CB 41.487 41.487 44.020 -2.533 RESID 74 (D): H 8.993 8.993 8.868 0.125 RESID 75 (I): N 121.051 121.051 125.604 -4.553 RESID 75 (I): HA 6.253 6.253 5.149 1.104 RESID 75 (I): C 171.229 171.229 173.416 -2.187 RESID 75 (I): CA 57.521 57.521 59.586 -2.065 RESID 75 (I): CB 41.521 41.521 41.637 -0.116 RESID 75 (I): H 9.681 9.681 8.997 0.684 RESID 76 (K): N 124.693 124.693 126.180 -1.487 RESID 76 (K): HA 4.831 4.831 5.370 -0.539 RESID 76 (K): C 172.283 172.283 175.054 -2.771 RESID 76 (K): CA 53.402 53.402 54.688 -1.286 RESID 76 (K): CB 32.722 32.722 37.241 -4.519 RESID 76 (K): H 8.454 8.454 9.086 -0.632 RESID 77 (S): N 118.916 118.916 115.339 3.577 RESID 77 (S): HA 4.816 4.816 4.981 -0.165 RESID 77 (S): C 172.741 172.741 174.047 -1.306 RESID 77 (S): CA 55.341 55.341 56.323 -0.982 RESID 77 (S): CB 61.792 61.792 65.302 -3.510 RESID 77 (S): H 9.236 9.236 9.016 0.220 RESID 78 (V): N 120.723 120.723 124.648 -3.925 RESID 78 (V): HA 4.334 4.334 4.460 -0.126 RESID 78 (V): C 172.941 172.941 174.624 -1.683 RESID 78 (V): CA 59.795 59.795 62.199 -2.404 RESID 78 (V): CB 30.268 30.268 33.465 -3.197 RESID 78 (V): H 8.132 8.132 8.768 -0.636 RESID 79 (D): N 119.240 119.240 120.763 -1.523 RESID 79 (D): HA 4.741 4.741 4.688 0.053 RESID 79 (D): C 174.199 174.199 176.613 -2.414 RESID 79 (D): CA 51.112 51.112 54.706 -3.594 RESID 79 (D): CB 39.073 39.073 42.687 -3.614 RESID 79 (D): H 8.190 8.190 7.886 0.303 RESID 80 (G): N 108.323 108.323 108.796 -0.473 RESID 80 (G): C 171.858 171.858 173.970 -2.112 RESID 80 (G): CA 43.103 43.103 45.627 -2.524 RESID 80 (G): H 8.275 8.275 8.405 -0.130 RESID 81 (S): N 116.291 116.291 117.339 -1.048 RESID 81 (S): HA 4.588 4.588 4.314 0.274 RESID 81 (S): C 171.588 171.588 173.933 -2.345 RESID 81 (S): CA 55.552 55.552 58.101 -2.549 RESID 81 (S): CB 61.910 61.910 62.834 -0.924 RESID 81 (S): H 8.201 8.201 7.681 0.520 RESID 82 (A): N 128.019 128.019 127.065 0.954 RESID 82 (A): HA 4.962 4.962 4.457 0.505 RESID 82 (A): C 173.332 173.332 176.572 -3.240 RESID 82 (A): CA 49.079 49.079 51.866 -2.787 RESID 82 (A): CB 16.570 16.570 19.718 -3.148 RESID 82 (A): H 8.613 8.613 8.451 0.162 RESID 83 (N): N 119.651 119.651 117.480 2.171 RESID 83 (N): HA 5.062 5.062 4.503 0.559 RESID 83 (N): C 170.848 170.848 174.896 -4.048 RESID 83 (N): CA 50.760 50.760 52.252 -1.492 RESID 83 (N): CB 38.789 38.789 38.989 -0.200 RESID 83 (N): H 8.153 8.153 7.890 0.263 RESID 84 (E): N 127.150 127.150 118.540 8.610 RESID 84 (E): HA 4.712 4.712 4.656 0.056 RESID 84 (E): C 171.647 171.647 175.554 -3.907 RESID 84 (E): CA 54.772 54.772 55.807 -1.035 RESID 84 (E): CB 28.701 28.701 30.978 -2.277 RESID 84 (E): H 8.122 8.122 8.299 -0.177 RESID 85 (I): N 117.590 117.590 111.545 6.045 RESID 85 (I): HA 4.633 4.633 4.752 -0.119 RESID 85 (I): C 171.902 171.902 174.253 -2.351 RESID 85 (I): CA 58.031 58.031 59.116 -1.085 RESID 85 (I): CB 40.252 40.252 42.240 -1.988 RESID 85 (I): H 8.910 8.910 8.497 0.413 RESID 86 (R): N 116.697 116.697 120.308 -3.611 RESID 86 (R): HA 5.396 5.396 4.854 0.542 RESID 86 (R): C 171.787 171.787 175.113 -3.326 RESID 86 (R): CA 53.115 53.115 53.831 -0.716 RESID 86 (R): CB 32.062 32.062 33.316 -1.254 RESID 86 (R): H 9.149 9.149 8.631 0.518 RESID 87 (F): N 123.607 123.607 123.853 -0.246 RESID 87 (F): HA 5.488 5.488 5.696 -0.208 RESID 87 (F): CA 53.817 53.817 55.502 -1.685 RESID 87 (F): CB 40.112 40.112 41.816 -1.704 RESID 87 (F): H 9.235 9.235 9.152 0.083 RESID 88 (M): N 129.893 129.893 123.254 6.639 RESID 88 (M): HA 5.836 5.836 5.547 0.289 RESID 88 (M): C 170.768 170.768 174.165 -3.397 RESID 88 (M): CA 51.118 51.118 54.562 -3.444 RESID 88 (M): CB 37.224 37.224 37.290 -0.066 RESID 88 (M): H 8.868 8.868 8.921 -0.053 RESID 89 (I): N 124.630 124.630 123.989 0.641 RESID 89 (I): HA 4.538 4.538 5.267 -0.729 RESID 89 (I): C 171.047 171.047 174.186 -3.139 RESID 89 (I): CA 57.971 57.971 59.252 -1.281 RESID 89 (I): CB 38.920 38.920 42.316 -3.397 RESID 89 (I): H 9.258 9.258 9.265 -0.007 RESID 90 (A): N 128.743 128.743 127.327 1.416 RESID 90 (A): HA 5.666 5.666 5.632 0.034 RESID 90 (A): C 176.041 176.041 176.393 -0.352 RESID 90 (A): CA 46.821 46.821 49.462 -2.640 RESID 90 (A): CB 18.331 18.331 22.555 -4.224 RESID 90 (A): H 8.749 8.749 9.128 -0.379 RESID 91 (E): N 121.616 121.616 122.660 -1.044 RESID 91 (E): HA 4.718 4.718 4.733 -0.015 RESID 91 (E): C 174.217 174.217 176.766 -2.549 RESID 91 (E): CA 53.143 53.143 55.536 -2.393 RESID 91 (E): CB 29.847 29.847 31.915 -2.068 RESID 91 (E): H 8.749 8.749 8.711 0.038 RESID 92 (K): N 117.975 117.975 120.560 -2.585 RESID 92 (K): HA 4.369 4.369 4.227 0.142 RESID 92 (K): C 174.743 174.743 177.014 -2.271 RESID 92 (K): CA 54.360 54.360 57.114 -2.754 RESID 92 (K): CB 30.656 30.656 32.939 -2.283 RESID 92 (K): H 8.014 8.014 8.539 -0.525 RESID 93 (S): N 115.092 115.092 116.732 -1.640 RESID 93 (S): HA 4.215 4.215 4.722 -0.507 RESID 93 (S): C 174.964 174.964 175.773 -0.809 RESID 93 (S): CA 53.874 53.874 57.343 -3.469 RESID 93 (S): CB 61.736 61.736 63.942 -2.206 RESID 93 (S): H 8.083 8.083 8.649 -0.566 RESID 94 (I): N 121.880 121.880 121.343 0.537 RESID 94 (I): HA 4.386 4.386 4.206 0.180 RESID 94 (I): C 174.020 174.020 176.581 -2.561 RESID 94 (I): CA 60.345 60.345 62.135 -1.790 RESID 94 (I): CB 36.001 36.001 38.192 -2.191 RESID 94 (I): H 9.150 9.150 8.505 0.645 RESID 95 (N): N 117.349 117.349 118.701 -1.352 RESID 95 (N): HA 5.055 5.055 4.840 0.215 RESID 95 (N): C 173.659 173.659 175.712 -2.053 RESID 95 (N): CA 49.387 49.387 53.168 -3.781 RESID 95 (N): CB 36.666 36.666 39.434 -2.768 RESID 95 (N): H 8.163 8.163 8.189 -0.026 RESID 96 (G): N 106.957 106.957 108.585 -1.628 RESID 96 (G): C 170.704 170.704 174.259 -3.555 RESID 96 (G): CA 43.319 43.319 44.969 -1.650 RESID 96 (G): H 7.530 7.530 7.820 -0.290 RESID 97 (V): N 119.393 119.393 120.805 -1.412 RESID 97 (V): HA 4.354 4.354 4.356 -0.002 RESID 97 (V): C 173.622 173.622 176.704 -3.082 RESID 97 (V): CA 59.142 59.142 61.066 -1.924 RESID 97 (V): CB 30.771 30.771 33.650 -2.878 RESID 97 (V): H 7.650 7.650 7.291 0.359 RESID 98 (G): N 115.075 115.075 110.949 4.126 RESID 98 (G): C 170.065 170.065 174.085 -4.020 RESID 98 (G): CA 42.739 42.739 46.068 -3.329 RESID 98 (G): H 8.712 8.712 8.559 0.153 RESID 99 (D): N 119.064 119.064 118.228 0.836 RESID 99 (D): HA 4.675 4.675 4.850 -0.175 RESID 99 (D): C 172.502 172.502 174.706 -2.204 RESID 99 (D): CA 50.581 50.581 53.097 -2.516 RESID 99 (D): CB 39.195 39.195 43.748 -4.553 RESID 99 (D): H 8.746 8.746 7.463 1.283 RESID 100 (G): N 109.333 109.333 107.094 2.239 RESID 100 (G): C 167.638 167.638 173.362 -5.724 RESID 100 (G): CA 40.109 40.109 44.586 -4.477 RESID 100 (G): H 8.285 8.285 8.384 -0.099 RESID 101 (E): N 120.835 120.835 121.406 -0.571 RESID 101 (E): HA 4.727 4.727 3.958 0.769 RESID 101 (E): C 173.652 173.652 175.616 -1.964 RESID 101 (E): CA 55.449 55.449 56.566 -1.117 RESID 101 (E): CB 31.014 31.014 30.357 0.657 RESID 101 (E): H 8.339 8.339 8.467 -0.128 RESID 102 (H): N 126.597 126.597 122.346 4.251 RESID 102 (H): HA 5.406 5.406 5.066 0.340 RESID 102 (H): C 174.479 174.479 174.807 -0.328 RESID 102 (H): CA 52.912 52.912 55.026 -2.114 RESID 102 (H): CB 33.756 33.756 31.697 2.059 RESID 102 (H): H 10.029 10.029 8.285 1.744 RESID 103 (W): N 125.616 125.616 121.602 4.014 RESID 103 (W): HA 5.031 5.031 5.104 -0.073 RESID 103 (W): C 173.236 173.236 174.867 -1.631 RESID 103 (W): CA 54.833 54.833 56.463 -1.630 RESID 103 (W): CB 29.190 29.190 32.573 -3.383 RESID 103 (W): H 9.242 9.242 9.361 -0.119 RESID 104 (V): N 114.086 114.086 118.688 -4.602 RESID 104 (V): HA 6.133 6.133 5.546 0.587 RESID 104 (V): C 173.194 173.194 174.090 -0.896 RESID 104 (V): CA 57.329 57.329 59.523 -2.194 RESID 104 (V): CB 35.443 35.443 35.236 0.207 RESID 104 (V): H 10.273 10.273 8.726 1.547 RESID 105 (Y): N 123.278 123.278 124.518 -1.240 RESID 105 (Y): HA 4.660 4.660 4.969 -0.309 RESID 105 (Y): C 172.030 172.030 173.742 -1.712 RESID 105 (Y): CA 56.722 56.722 57.093 -0.371 RESID 105 (Y): CB 40.973 40.973 42.383 -1.411 RESID 105 (Y): H 9.219 9.219 8.782 0.437 RESID 106 (S): N 123.619 123.619 116.277 7.342 RESID 106 (S): HA 5.226 5.226 5.185 0.041 RESID 106 (S): C 170.291 170.291 172.298 -2.007 RESID 106 (S): CA 56.800 56.800 56.957 -0.157 RESID 106 (S): CB 61.265 61.265 65.809 -4.544 RESID 106 (S): H 7.768 7.768 7.291 0.477 RESID 107 (I): N 120.192 120.192 118.783 1.409 RESID 107 (I): HA 4.759 4.759 4.554 0.205 RESID 107 (I): C 171.471 171.471 173.642 -2.171 RESID 107 (I): CA 57.011 57.011 59.306 -2.295 RESID 107 (I): CB 39.759 39.759 42.058 -2.299 RESID 107 (I): H 8.942 8.942 8.630 0.312 RESID 108 (T): N 118.723 118.723 111.919 6.804 RESID 108 (T): HA 5.017 5.017 4.843 0.174 RESID 108 (T): C 170.359 170.359 172.932 -2.573 RESID 108 (T): CA 56.686 56.686 58.097 -1.411 RESID 108 (T): CB 67.488 67.488 69.562 -2.074 RESID 108 (T): H 8.718 8.718 8.135 0.583 RESID 109 (P): HA 4.410 4.410 4.832 -0.422 RESID 109 (P): C 171.443 171.443 175.750 -4.307 RESID 109 (P): CA 59.824 59.824 62.181 -2.357 RESID 109 (P): CB 29.978 29.978 33.148 -3.170 RESID 110 (D): N 122.785 122.785 117.582 5.203 RESID 110 (D): HA 5.148 5.148 4.966 0.182 RESID 110 (D): C 174.113 174.113 176.775 -2.662 RESID 110 (D): CA 50.056 50.056 53.449 -3.393 RESID 110 (D): CB 40.689 40.689 44.718 -4.029 RESID 110 (D): H 9.061 9.061 7.960 1.101 RESID 111 (S): N 112.595 112.595 115.146 -2.551 RESID 111 (S): HA 4.432 4.432 4.570 -0.138 RESID 111 (S): CA 58.333 58.333 60.049 -1.716 RESID 111 (S): CB 61.046 61.046 63.759 -2.713 RESID 111 (S): H 8.435 8.435 8.505 -0.070 RESID 112 (S): N 116.615 116.615 116.239 0.376 RESID 112 (S): HA 4.862 4.862 4.433 0.429 RESID 112 (S): C 170.519 170.519 174.273 -3.754 RESID 112 (S): CA 54.017 54.017 56.726 -2.709 RESID 112 (S): CB 62.948 62.948 63.930 -0.982 RESID 112 (S): H 8.035 8.035 7.631 0.404 RESID 113 (W): N 120.576 120.576 124.039 -3.463 RESID 113 (W): HA 4.554 4.554 4.295 0.259 RESID 113 (W): C 174.599 174.599 176.136 -1.537 RESID 113 (W): CA 56.882 56.882 57.500 -0.618 RESID 113 (W): CB 27.360 27.360 29.344 -1.984 RESID 113 (W): H 8.318 8.318 8.746 -0.428 RESID 114 (K): N 123.372 123.372 125.154 -1.782 RESID 114 (K): HA 4.894 4.894 4.730 0.164 RESID 114 (K): C 172.772 172.772 175.416 -2.644 RESID 114 (K): CA 52.948 52.948 55.126 -2.178 RESID 114 (K): CB 34.250 34.250 35.243 -0.993 RESID 114 (K): H 8.782 8.782 8.277 0.505 RESID 115 (T): N 120.929 120.929 123.005 -2.076 RESID 115 (T): HA 5.226 5.226 4.722 0.504 RESID 115 (T): C 171.778 171.778 174.317 -2.539 RESID 115 (T): CA 59.671 59.671 62.647 -2.976 RESID 115 (T): CB 66.938 66.938 68.899 -1.961 RESID 115 (T): H 8.689 8.689 8.714 -0.025 RESID 116 (I): N 131.929 131.929 129.144 2.785 RESID 116 (I): HA 4.184 4.184 4.192 -0.008 RESID 116 (I): C 171.012 171.012 174.653 -3.641 RESID 116 (I): CA 56.357 56.357 60.212 -3.856 RESID 116 (I): CB 34.331 34.331 38.014 -3.683 RESID 116 (I): H 9.470 9.470 8.957 0.513 RESID 117 (E): N 124.514 124.514 128.630 -4.116 RESID 117 (E): HA 4.870 4.870 4.344 0.526 RESID 117 (E): C 173.332 173.332 175.861 -2.529 RESID 117 (E): CA 51.798 51.798 56.077 -4.279 RESID 117 (E): CB 29.693 29.693 28.986 0.707 RESID 117 (E): H 8.089 8.089 8.448 -0.359 RESID 118 (I): N 125.005 125.005 125.167 -0.162 RESID 118 (I): HA 4.423 4.423 4.248 0.175 RESID 118 (I): C 171.765 171.765 174.044 -2.279 RESID 118 (I): CA 55.640 55.640 56.987 -1.347 RESID 118 (I): CB 37.429 37.429 37.084 0.346 RESID 118 (I): H 9.322 9.322 7.750 1.572 RESID 119 (P): HA 4.837 4.837 4.288 0.549 RESID 119 (P): C 176.780 176.780 177.305 -0.525 RESID 119 (P): CA 59.404 59.404 61.501 -2.097 RESID 119 (P): CB 29.065 29.065 32.787 -3.722 RESID 120 (F): N 124.627 124.627 118.210 6.417 RESID 120 (F): HA 4.994 4.994 4.638 0.356 RESID 120 (F): C 175.402 175.402 175.907 -0.505 RESID 120 (F): CA 59.272 59.272 58.871 0.401 RESID 120 (F): CB 35.245 35.245 37.874 -2.629 RESID 120 (F): H 8.160 8.160 8.008 0.152 RESID 121 (S): N 110.551 110.551 112.705 -2.154 RESID 121 (S): HA 4.647 4.647 4.391 0.256 RESID 121 (S): C 173.187 173.187 175.756 -2.569 RESID 121 (S): CA 57.359 57.359 58.935 -1.576 RESID 121 (S): CB 60.639 60.639 64.162 -3.523 RESID 121 (S): H 8.367 8.367 8.059 0.308 RESID 122 (S): N 117.166 117.166 118.925 -1.759 RESID 122 (S): HA 4.946 4.946 4.243 0.703 RESID 122 (S): C 172.296 172.296 174.662 -2.366 RESID 122 (S): CA 57.525 57.525 59.573 -2.048 RESID 122 (S): CB 61.716 61.716 63.125 -1.409 RESID 122 (S): H 8.537 8.537 7.514 1.023 RESID 123 (F): N 119.840 119.840 119.742 0.098 RESID 123 (F): HA 4.647 4.647 4.776 -0.129 RESID 123 (F): C 173.527 173.527 176.414 -2.887 RESID 123 (F): CA 58.778 58.778 59.852 -1.074 RESID 123 (F): CB 38.547 38.547 39.839 -1.292 RESID 123 (F): H 7.807 7.807 7.820 -0.013 RESID 124 (R): N 120.098 120.098 121.371 -1.273 RESID 124 (R): HA 5.341 5.341 4.905 0.436 RESID 124 (R): C 172.631 172.631 175.689 -3.058 RESID 124 (R): CA 51.325 51.325 54.630 -3.305 RESID 124 (R): CB 30.721 30.721 34.133 -3.412 RESID 124 (R): H 9.297 9.297 9.244 0.053 RESID 125 (R): N 126.739 126.739 125.433 1.306 RESID 125 (R): HA 2.962 2.962 4.082 -1.120 RESID 125 (R): C 174.319 174.319 175.895 -1.576 RESID 125 (R): CA 55.036 55.036 56.243 -1.207 RESID 125 (R): CB 27.348 27.348 31.122 -3.774 RESID 125 (R): H 8.611 8.611 8.879 -0.268 RESID 126 (R): N 126.556 126.556 127.004 -0.448 RESID 126 (R): HA 3.964 3.964 4.564 -0.600 RESID 126 (R): C 174.021 174.021 175.281 -1.260 RESID 126 (R): CA 55.538 55.538 55.635 -0.097 RESID 126 (R): CB 29.739 29.739 30.579 -0.840 RESID 126 (R): H 7.917 7.917 8.467 -0.550 RESID 127 (L): N 124.550 124.550 121.756 2.794 RESID 127 (L): HA 4.654 4.654 4.376 0.278 RESID 127 (L): C 175.775 175.775 177.741 -1.966 RESID 127 (L): CA 53.208 53.208 56.520 -3.312 RESID 127 (L): CB 41.378 41.378 42.035 -0.657 RESID 127 (L): H 8.817 8.817 8.530 0.287 RESID 128 (D): N 116.209 116.209 115.998 0.211 RESID 128 (D): HA 4.549 4.549 4.648 -0.099 RESID 128 (D): C 172.491 172.491 176.519 -4.028 RESID 128 (D): CA 52.492 52.492 54.015 -1.523 RESID 128 (D): CB 36.582 36.582 41.922 -5.340 RESID 128 (D): H 9.072 9.072 8.020 1.052 RESID 129 (Y): N 119.329 119.329 124.361 -5.032 RESID 129 (Y): HA 4.353 4.353 4.510 -0.157 RESID 129 (Y): C 169.992 169.992 174.084 -4.092 RESID 129 (Y): CA 56.345 56.345 57.834 -1.489 RESID 129 (Y): CB 38.447 38.447 37.085 1.362 RESID 129 (Y): H 7.002 7.002 8.076 -1.074 RESID 130 (Q): N 121.469 121.469 124.847 -3.378 RESID 130 (Q): HA 3.909 3.909 4.327 -0.418 RESID 130 (Q): C 170.223 170.223 173.508 -3.285 RESID 130 (Q): CA 49.789 49.789 53.089 -3.300 RESID 130 (Q): CB 29.625 29.625 29.611 0.014 RESID 130 (Q): H 6.288 6.288 7.748 -1.460 RESID 132 (P): HA 4.410 4.410 4.433 -0.023 RESID 132 (P): C 175.720 175.720 177.370 -1.650 RESID 132 (P): CA 62.073 62.073 64.285 -2.212 RESID 132 (P): CB 29.115 29.115 31.612 -2.497 RESID 133 (G): N 104.558 104.558 107.532 -2.974 RESID 133 (G): C 171.229 171.229 174.273 -3.044 RESID 133 (G): CA 42.515 42.515 43.807 -1.292 RESID 133 (G): H 8.298 8.298 8.299 -0.001 RESID 134 (Q): N 116.684 116.684 119.572 -2.888 RESID 134 (Q): HA 4.367 4.367 3.981 0.386 RESID 134 (Q): C 172.815 172.815 174.808 -1.993 RESID 134 (Q): CA 53.804 53.804 55.492 -1.688 RESID 134 (Q): CB 24.866 24.866 29.140 -4.274 RESID 134 (Q): H 7.273 7.273 7.335 -0.062 RESID 135 (D): N 118.688 118.688 118.373 0.315 RESID 135 (D): HA 4.362 4.362 4.666 -0.304 RESID 135 (D): C 174.301 174.301 176.246 -1.945 RESID 135 (D): CA 51.810 51.810 53.608 -1.798 RESID 135 (D): CB 36.904 36.904 41.920 -5.016 RESID 135 (D): H 8.844 8.844 8.379 0.465 RESID 136 (M): N 114.721 114.721 121.846 -7.125 RESID 136 (M): HA 4.035 4.035 4.498 -0.463 RESID 136 (M): C 174.252 174.252 176.913 -2.661 RESID 136 (M): CA 54.461 54.461 54.673 -0.212 RESID 136 (M): CB 29.439 29.439 31.562 -2.123 RESID 136 (M): H 7.585 7.585 8.743 -1.158 RESID 137 (S): N 118.130 118.130 114.663 3.467 RESID 137 (S): HA 4.392 4.392 4.354 0.038 RESID 137 (S): C 174.811 174.811 176.342 -1.531 RESID 137 (S): CA 57.841 57.841 59.311 -1.470 RESID 137 (S): CB 62.369 62.369 63.487 -1.118 RESID 137 (S): H 9.140 9.140 7.928 1.212 RESID 138 (G): N 114.534 114.534 110.208 4.326 RESID 138 (G): C 170.903 170.903 173.569 -2.666 RESID 138 (G): CA 44.197 44.197 46.212 -2.015 RESID 138 (G): H 10.549 10.549 8.585 1.964 RESID 139 (T): N 112.564 112.564 113.722 -1.158 RESID 139 (T): HA 4.538 4.538 4.468 0.070 RESID 139 (T): C 168.086 168.086 172.781 -4.695 RESID 139 (T): CA 57.132 57.132 60.986 -3.854 RESID 139 (T): CB 68.854 68.854 72.313 -3.459 RESID 139 (T): H 8.504 8.504 7.681 0.823 RESID 140 (L): N 129.971 129.971 120.803 9.168 RESID 140 (L): HA 3.771 3.771 4.344 -0.573 RESID 140 (L): C 172.175 172.175 175.201 -3.026 RESID 140 (L): CA 51.335 51.335 53.699 -2.364 RESID 140 (L): CB 35.872 35.872 41.904 -6.032 RESID 140 (L): H 7.900 7.900 7.517 0.383 RESID 141 (D): N 132.200 132.200 125.196 7.004 RESID 141 (D): HA 4.704 4.704 4.739 -0.035 RESID 141 (D): C 172.137 172.137 175.666 -3.529 RESID 141 (D): CA 51.692 51.692 53.429 -1.737 RESID 141 (D): CB 38.561 38.561 42.384 -3.823 RESID 141 (D): H 9.101 9.101 8.065 1.036 RESID 142 (L): N 122.667 122.667 124.569 -1.902 RESID 142 (L): HA 3.740 3.740 3.913 -0.173 RESID 142 (L): CA 53.747 53.747 54.187 -0.440 RESID 142 (L): CB 39.898 39.898 39.490 0.408 RESID 142 (L): H 7.799 7.799 8.624 -0.825 RESID 143 (D): N 112.789 112.789 119.741 -6.952 RESID 143 (D): HA 4.916 4.916 4.603 0.313 RESID 143 (D): C 173.547 173.547 175.567 -2.020 RESID 143 (D): CA 51.101 51.101 54.799 -3.698 RESID 143 (D): CB 37.298 37.298 43.381 -6.083 RESID 143 (D): H 8.473 8.473 8.122 0.351 RESID 144 (N): N 120.743 120.743 117.071 3.672 RESID 144 (N): HA 5.079 5.079 4.840 0.239 RESID 144 (N): C 171.278 171.278 173.773 -2.495 RESID 144 (N): CA 49.474 49.474 52.500 -3.026 RESID 144 (N): CB 38.179 38.179 40.437 -2.257 RESID 144 (N): H 7.867 7.867 7.547 0.320 RESID 145 (I): N 122.844 122.844 120.393 2.451 RESID 145 (I): HA 3.840 3.840 4.082 -0.242 RESID 145 (I): C 172.420 172.420 175.372 -2.952 RESID 145 (I): CA 57.861 57.861 60.721 -2.860 RESID 145 (I): CB 33.407 33.407 36.407 -3.000 RESID 145 (I): H 8.770 8.770 7.718 1.052 RESID 146 (D): N 125.428 125.428 127.017 -1.589 RESID 146 (D): HA 4.653 4.653 4.720 -0.067 RESID 146 (D): C 172.931 172.931 175.731 -2.800 RESID 146 (D): CA 53.352 53.352 55.847 -2.495 RESID 146 (D): CB 43.912 43.912 43.914 -0.002 RESID 146 (D): H 9.355 9.355 9.111 0.244 RESID 147 (S): N 108.442 108.442 111.409 -2.967 RESID 147 (S): HA 5.054 5.054 5.429 -0.375 RESID 147 (S): C 169.957 169.957 172.844 -2.887 RESID 147 (S): CA 54.584 54.584 57.093 -2.509 RESID 147 (S): CB 62.518 62.518 66.810 -4.292 RESID 147 (S): H 7.927 7.927 7.752 0.175 RESID 148 (I): N 110.150 110.150 115.282 -5.132 RESID 148 (I): HA 5.649 5.649 5.199 0.450 RESID 148 (I): C 171.932 171.932 173.755 -1.823 RESID 148 (I): CA 56.622 56.622 59.508 -2.886 RESID 148 (I): CB 38.713 38.713 41.472 -2.759 RESID 148 (I): H 8.043 8.043 8.857 -0.814 RESID 149 (H): N 118.612 118.612 122.337 -3.725 RESID 149 (H): HA 6.490 6.490 5.424 1.066 RESID 149 (H): C 174.287 174.287 174.053 0.234 RESID 149 (H): CA 51.902 51.902 54.748 -2.846 RESID 149 (H): CB 33.959 33.959 34.819 -0.861 RESID 149 (H): H 9.331 9.331 9.030 0.301 RESID 150 (F): N 117.037 117.037 127.011 -9.974 RESID 150 (F): HA 5.530 5.530 5.328 0.202 RESID 150 (F): C 172.808 172.808 173.619 -0.811 RESID 150 (F): CA 56.503 56.503 56.207 0.296 RESID 150 (F): CB 39.280 39.280 39.660 -0.381 RESID 150 (F): H 8.788 8.788 8.306 0.482 RESID 151 (M): N 119.781 119.781 126.353 -6.572 RESID 151 (M): HA 4.664 4.664 4.569 0.095 RESID 151 (M): C 170.282 170.282 174.743 -4.461 RESID 151 (M): CA 52.146 52.146 52.591 -0.445 RESID 151 (M): CB 34.947 34.947 36.991 -2.044 RESID 151 (M): H 9.761 9.761 9.108 0.653 RESID 152 (Y): N 117.149 117.149 115.959 1.190 RESID 152 (Y): HA 4.076 4.076 5.147 -1.071 RESID 152 (Y): C 171.554 171.554 174.653 -3.099 RESID 152 (Y): CA 55.345 55.345 56.779 -1.434 RESID 152 (Y): CB 36.904 36.904 39.050 -2.146 RESID 152 (Y): H 6.275 6.275 7.867 -1.592 RESID 153 (A): N 121.523 121.523 125.645 -4.122 RESID 153 (A): HA 4.163 4.163 4.549 -0.386 RESID 153 (A): C 173.777 173.777 175.632 -1.855 RESID 153 (A): CA 49.185 49.185 52.344 -3.159 RESID 153 (A): CB 19.965 19.965 20.195 -0.230 RESID 153 (A): H 10.019 10.019 8.700 1.319 RESID 154 (N): N 114.643 114.643 115.941 -1.298 RESID 154 (N): HA 5.184 5.184 4.962 0.223 RESID 154 (N): C 173.267 173.267 173.010 0.257 RESID 154 (N): CA 49.915 49.915 52.832 -2.917 RESID 154 (N): CB 36.713 36.713 40.034 -3.321 RESID 154 (N): H 8.141 8.141 8.219 -0.078 RESID 156 (K): N 119.099 119.099 120.656 -1.557 RESID 156 (K): HA 4.738 4.738 4.165 0.574 RESID 156 (K): C 173.965 173.965 175.222 -1.257 RESID 156 (K): CA 53.872 53.872 57.250 -3.378 RESID 156 (K): CB 30.426 30.426 33.082 -2.656 RESID 156 (K): H 8.298 8.298 7.971 0.327 RESID 157 (S): N 115.584 115.584 116.012 -0.428 RESID 157 (S): HA 5.055 5.055 4.231 0.824 RESID 157 (S): C 169.925 169.925 173.129 -3.204 RESID 157 (S): CA 55.617 55.617 55.840 -0.223 RESID 157 (S): CB 63.180 63.180 64.312 -1.132 RESID 157 (S): H 8.240 8.240 8.009 0.231 RESID 158 (G): N 108.219 108.219 108.826 -0.607 RESID 158 (G): C 168.322 168.322 171.711 -3.389 RESID 158 (G): CA 43.565 43.565 44.906 -1.341 RESID 158 (G): H 6.942 6.942 8.203 -1.261 RESID 159 (K): N 116.608 116.608 120.990 -4.382 RESID 159 (K): HA 5.521 5.521 5.582 -0.061 RESID 159 (K): C 172.966 172.966 175.360 -2.394 RESID 159 (K): CA 53.141 53.141 54.876 -1.735 RESID 159 (K): CB 34.705 34.705 35.499 -0.794 RESID 159 (K): H 7.925 7.925 8.310 -0.385 RESID 160 (F): N 121.804 121.804 122.939 -1.135 RESID 160 (F): HA 5.525 5.525 4.982 0.543 RESID 160 (F): C 168.125 168.125 172.262 -4.137 RESID 160 (F): CA 53.315 53.315 56.712 -3.397 RESID 160 (F): CB 39.051 39.051 42.370 -3.319 RESID 160 (F): H 8.834 8.834 9.129 -0.295 RESID 161 (V): N 119.787 119.787 120.913 -1.126 RESID 161 (V): HA 5.378 5.378 4.846 0.532 RESID 161 (V): C 170.736 170.736 174.474 -3.738 RESID 161 (V): CA 56.656 56.656 59.983 -3.327 RESID 161 (V): CB 31.937 31.937 35.755 -3.818 RESID 161 (V): H 9.277 9.277 8.481 0.796 RESID 162 (V): N 121.357 121.357 120.997 0.360 RESID 162 (V): HA 5.967 5.967 5.049 0.918 RESID 162 (V): C 170.928 170.928 174.296 -3.368 RESID 162 (V): CA 55.686 55.686 60.286 -4.601 RESID 162 (V): CB 33.842 33.842 35.552 -1.710 RESID 162 (V): H 8.453 8.453 8.518 -0.065 RESID 163 (D): N 119.088 119.088 121.436 -2.348 RESID 163 (D): HA 5.579 5.579 5.290 0.289 RESID 163 (D): C 172.563 172.563 174.513 -1.950 RESID 163 (D): CA 49.482 49.482 52.778 -3.296 RESID 163 (D): CB 42.463 42.463 45.407 -2.944 RESID 163 (D): H 9.233 9.233 9.065 0.168 RESID 164 (N): N 117.316 117.316 116.721 0.595 RESID 164 (N): HA 4.649 4.649 4.266 0.383 RESID 164 (N): C 170.940 170.940 174.233 -3.293 RESID 164 (N): CA 52.672 52.672 54.330 -1.657 RESID 164 (N): CB 35.395 35.395 37.256 -1.861 RESID 164 (N): H 9.864 9.864 8.910 0.954 RESID 165 (I): N 118.660 118.660 120.596 -1.936 RESID 165 (I): HA 5.439 5.439 4.389 1.050 RESID 165 (I): C 173.336 173.336 175.140 -1.804 RESID 165 (I): CA 59.155 59.155 61.988 -2.833 RESID 165 (I): CB 35.187 35.187 37.381 -2.194 RESID 165 (I): H 8.716 8.716 8.406 0.310 RESID 166 (K): N 127.896 127.896 125.853 2.043 RESID 166 (K): HA 5.178 5.178 5.232 -0.054 RESID 166 (K): C 170.453 170.453 174.599 -4.146 RESID 166 (K): CA 52.524 52.524 53.980 -1.456 RESID 166 (K): CB 35.246 35.246 36.947 -1.701 RESID 166 (K): H 9.921 9.921 8.910 1.011 RESID 167 (L): N 120.747 120.747 121.894 -1.147 RESID 167 (L): HA 4.836 4.836 4.789 0.047 RESID 167 (L): C 173.703 173.703 175.386 -1.683 RESID 167 (L): CA 50.579 50.579 53.591 -3.012 RESID 167 (L): CB 40.711 40.711 44.053 -3.342 RESID 167 (L): H 8.552 8.552 8.593 -0.041 RESID 168 (I): N 116.914 116.914 121.826 -4.912 RESID 168 (I): HA 4.989 4.989 4.710 0.279 RESID 168 (I): C 173.923 173.923 176.421 -2.498 RESID 168 (I): CA 57.376 57.376 58.282 -0.906 RESID 168 (I): CB 38.938 38.938 38.021 0.917 RESID 168 (I): H 8.523 8.523 9.030 -0.507 RESID 169 (G): N 114.527 114.527 114.225 0.302 RESID 169 (G): C 169.252 169.252 173.882 -4.630 RESID 169 (G): CA 42.925 42.925 44.551 -1.626 RESID 169 (G): H 8.942 8.942 8.888 0.054 RESID 170 (A): N 123.678 123.678 122.691 0.987 RESID 170 (A): HA 4.424 4.424 4.864 -0.440 RESID 170 (A): C 174.985 174.985 175.883 -0.898 RESID 170 (A): CA 49.344 49.344 51.151 -1.807 RESID 170 (A): CB 17.087 17.087 20.910 -3.823 RESID 170 (A): H 8.321 8.321 7.374 0.947 RESID 171 (L): N 122.139 122.139 114.794 7.345 RESID 171 (L): HA 4.405 4.405 4.667 -0.262 RESID 171 (L): C 174.478 174.478 175.795 -1.317 RESID 171 (L): CA 52.634 52.634 54.663 -2.030 RESID 171 (L): CB 40.111 40.111 43.007 -2.896 RESID 171 (L): H 8.182 8.182 8.314 -0.132 N HA C CA CB H RESID 3 (S): -1.699 ----- -2.345 ----- ----- -0.453 RESID 6 (G): 3.565 ----- -2.429 -2.772 ----- 0.032 RESID 7 (E): 0.210 0.101 -1.631 -1.945 -2.573 0.405 RESID 8 (K): 3.154 -0.076 -2.424 -2.649 -3.286 0.203 RESID 9 (M): 4.455 -0.142 -3.086 -2.148 -4.611 0.394 RESID 10 (L): 2.347 0.094 -2.184 -2.615 -2.776 0.707 RESID 11 (D): -1.314 -0.016 -3.013 -0.402 -3.857 0.469 RESID 12 (D): 1.362 0.410 -0.095 -2.058 -2.458 -0.549 RESID 13 (F): 2.119 0.012 -3.887 -0.036 -4.229 1.326 RESID 14 (E): -3.581 0.476 -2.091 -4.941 -5.391 -0.413 RESID 15 (G): 1.572 ----- -1.894 -2.879 ----- 0.354 RESID 16 (V): 0.709 0.159 -2.865 -3.009 -2.150 0.113 RESID 17 (L): -1.297 0.473 -1.719 -2.856 -3.377 0.250 RESID 18 (N): 4.959 0.737 -1.432 -1.041 -1.298 1.842 RESID 19 (W): 1.698 0.074 -1.896 -0.563 -4.145 -0.359 RESID 20 (G): 3.185 ----- -1.587 -3.827 ----- 0.623 RESID 21 (S): -0.655 0.309 -3.099 -1.499 -2.656 0.422 RESID 22 (Y): -3.259 0.247 -2.626 -2.665 -3.554 0.146 RESID 23 (S): -5.854 -0.118 -3.784 -1.206 -3.873 0.015 RESID 24 (G): -3.685 ----- -4.073 -3.590 ----- -1.239 RESID 25 (E): -5.595 -0.590 -2.616 -1.847 -4.168 1.063 RESID 26 (G): -1.822 ----- -1.770 -2.718 ----- -0.175 RESID 27 (A): 2.743 0.058 -0.893 -1.489 -4.419 -0.480 RESID 28 (K): -1.628 0.189 -2.721 -3.898 -2.018 -0.014 RESID 29 (V): -6.385 0.992 -5.769 -5.022 -1.400 -0.095 RESID 30 (S): -4.893 0.169 -2.865 -2.478 -1.095 0.079 RESID 31 (T): -5.003 0.359 -2.711 -4.656 0.365 -0.223 RESID 32 (K): -6.282 0.017 -3.048 -1.530 -2.886 -0.299 RESID 33 (I): 1.907 0.725 -2.718 -4.064 -4.605 0.186 RESID 34 (V): 0.156 0.209 -2.017 -2.966 -1.256 0.285 RESID 35 (S): -0.631 0.137 ----- -1.386 -2.906 -0.296 RESID 36 (G): 1.029 ----- -3.864 -3.069 ----- 0.983 RESID 37 (K): 9.974 -0.852 -1.767 -2.528 -3.261 0.271 RESID 38 (T): -2.046 -0.112 -2.291 -3.749 -3.006 -0.506 RESID 40 (N): 6.779 0.559 -1.704 -2.291 -2.178 2.607 RESID 41 (G): 4.289 ----- -6.055 -2.046 ----- 0.875 RESID 42 (M): 0.256 -0.160 -2.522 -2.148 -3.262 -0.439 RESID 43 (E): 2.598 -0.119 -2.411 -2.406 -2.766 0.213 RESID 44 (V): 4.284 0.047 -3.509 -3.094 -2.365 0.264 RESID 45 (S): -4.031 0.325 -3.248 -5.151 -1.401 -0.349 RESID 46 (Y): -5.222 0.690 -4.918 -7.391 -3.036 -0.283 RESID 47 (T): -3.631 0.023 -2.077 -3.499 -1.813 0.205 RESID 48 (G): -0.066 ----- -1.375 -1.618 ----- 0.068 RESID 49 (T): -3.110 0.267 -2.747 -2.435 -2.451 0.941 RESID 51 (D): -2.166 0.284 -3.635 -1.593 -2.257 0.158 RESID 52 (G): -0.911 ----- -2.511 -1.671 ----- -0.294 RESID 53 (Y): -6.414 -0.174 -3.834 -5.029 -1.087 -1.203 RESID 54 (W): -9.756 0.024 -2.447 -3.253 -2.720 -0.402 RESID 55 (G): 0.863 ----- -2.886 -1.568 ----- 0.706 RESID 56 (T): -1.663 1.128 -3.151 -4.013 -3.312 1.727 RESID 57 (V): -0.374 1.288 -5.166 -5.238 -1.146 0.393 RESID 58 (Y): 5.289 -0.690 -1.219 -5.177 -6.905 0.339 RESID 59 (S): -0.181 -0.653 -2.895 -1.679 -3.787 -0.625 RESID 60 (L): -0.992 -0.453 -2.224 -3.965 -2.752 -0.098 RESID 61 (P): ----- 0.199 -3.482 -3.295 -2.829 ----- RESID 62 (D): -3.190 -0.089 -3.199 -3.079 -0.986 -1.387 RESID 63 (G): 4.110 ----- -2.164 -1.688 ----- -0.159 RESID 64 (D): -2.452 0.796 -0.861 -1.584 -4.374 0.046 RESID 65 (W): 8.202 0.613 -3.187 -4.025 -3.535 1.314 RESID 66 (S): -2.416 -0.040 ----- -1.110 -2.082 0.706 RESID 70 (K): 1.927 0.285 -4.209 -4.000 -1.952 0.720 RESID 71 (I): -1.214 0.499 -4.795 -3.834 -1.510 -0.371 RESID 72 (S): 3.363 0.870 -2.588 -3.440 -0.846 0.649 RESID 73 (F): -2.672 -0.493 -3.004 -1.500 -3.327 0.485 RESID 74 (D): -1.128 0.587 -0.832 -2.517 -2.533 0.125 RESID 75 (I): -4.553 1.104 -2.187 -2.065 -0.116 0.684 RESID 76 (K): -1.487 -0.539 -2.771 -1.286 -4.519 -0.632 RESID 77 (S): 3.577 -0.165 -1.306 -0.982 -3.510 0.220 RESID 78 (V): -3.925 -0.126 -1.683 -2.404 -3.197 -0.636 RESID 79 (D): -1.523 0.053 -2.414 -3.594 -3.614 0.303 RESID 80 (G): -0.473 ----- -2.112 -2.524 ----- -0.130 RESID 81 (S): -1.048 0.274 -2.345 -2.549 -0.924 0.520 RESID 82 (A): 0.954 0.505 -3.240 -2.787 -3.148 0.162 RESID 83 (N): 2.171 0.559 -4.048 -1.492 -0.200 0.263 RESID 84 (E): 8.610 0.056 -3.907 -1.035 -2.277 -0.177 RESID 85 (I): 6.045 -0.119 -2.351 -1.085 -1.988 0.413 RESID 86 (R): -3.611 0.542 -3.326 -0.716 -1.254 0.518 RESID 87 (F): -0.246 -0.208 ----- -1.685 -1.704 0.083 RESID 88 (M): 6.639 0.289 -3.397 -3.444 -0.066 -0.053 RESID 89 (I): 0.641 -0.729 -3.139 -1.281 -3.397 -0.007 RESID 90 (A): 1.416 0.034 -0.352 -2.640 -4.224 -0.379 RESID 91 (E): -1.044 -0.015 -2.549 -2.393 -2.068 0.038 RESID 92 (K): -2.585 0.142 -2.271 -2.754 -2.283 -0.525 RESID 93 (S): -1.640 -0.507 -0.809 -3.469 -2.206 -0.566 RESID 94 (I): 0.537 0.180 -2.561 -1.790 -2.191 0.645 RESID 95 (N): -1.352 0.215 -2.053 -3.781 -2.768 -0.026 RESID 96 (G): -1.628 ----- -3.555 -1.650 ----- -0.290 RESID 97 (V): -1.412 -0.002 -3.082 -1.924 -2.878 0.359 RESID 98 (G): 4.126 ----- -4.020 -3.329 ----- 0.153 RESID 99 (D): 0.836 -0.175 -2.204 -2.516 -4.553 1.283 RESID 100 (G): 2.239 ----- -5.724 -4.477 ----- -0.099 RESID 101 (E): -0.571 0.769 -1.964 -1.117 0.657 -0.128 RESID 102 (H): 4.251 0.340 -0.328 -2.114 2.059 1.744 RESID 103 (W): 4.014 -0.073 -1.631 -1.630 -3.383 -0.119 RESID 104 (V): -4.602 0.587 -0.896 -2.194 0.207 1.547 RESID 105 (Y): -1.240 -0.309 -1.712 -0.371 -1.411 0.437 RESID 106 (S): 7.342 0.041 -2.007 -0.157 -4.544 0.477 RESID 107 (I): 1.409 0.205 -2.171 -2.295 -2.299 0.312 RESID 108 (T): 6.804 0.174 -2.573 -1.411 -2.074 0.583 RESID 109 (P): ----- -0.422 -4.307 -2.357 -3.170 ----- RESID 110 (D): 5.203 0.182 -2.662 -3.393 -4.029 1.101 RESID 111 (S): -2.551 -0.138 ----- -1.716 -2.713 -0.070 RESID 112 (S): 0.376 0.429 -3.754 -2.709 -0.982 0.404 RESID 113 (W): -3.463 0.259 -1.537 -0.618 -1.984 -0.428 RESID 114 (K): -1.782 0.164 -2.644 -2.178 -0.993 0.505 RESID 115 (T): -2.076 0.504 -2.539 -2.976 -1.961 -0.025 RESID 116 (I): 2.785 -0.008 -3.641 -3.856 -3.683 0.513 RESID 117 (E): -4.116 0.526 -2.529 -4.279 0.707 -0.359 RESID 118 (I): -0.162 0.175 -2.279 -1.347 0.346 1.572 RESID 119 (P): ----- 0.549 -0.525 -2.097 -3.722 ----- RESID 120 (F): 6.417 0.356 -0.505 0.401 -2.629 0.152 RESID 121 (S): -2.154 0.256 -2.569 -1.576 -3.523 0.308 RESID 122 (S): -1.759 0.703 -2.366 -2.048 -1.409 1.023 RESID 123 (F): 0.098 -0.129 -2.887 -1.074 -1.292 -0.013 RESID 124 (R): -1.273 0.436 -3.058 -3.305 -3.412 0.053 RESID 125 (R): 1.306 -1.120 -1.576 -1.207 -3.774 -0.268 RESID 126 (R): -0.448 -0.600 -1.260 -0.097 -0.840 -0.550 RESID 127 (L): 2.794 0.278 -1.966 -3.312 -0.657 0.287 RESID 128 (D): 0.211 -0.099 -4.028 -1.523 -5.340 1.052 RESID 129 (Y): -5.032 -0.157 -4.092 -1.489 1.362 -1.074 RESID 130 (Q): -3.378 -0.418 -3.285 -3.300 0.014 -1.460 RESID 132 (P): ----- -0.023 -1.650 -2.212 -2.497 ----- RESID 133 (G): -2.974 ----- -3.044 -1.292 ----- -0.001 RESID 134 (Q): -2.888 0.386 -1.993 -1.688 -4.274 -0.062 RESID 135 (D): 0.315 -0.304 -1.945 -1.798 -5.016 0.465 RESID 136 (M): -7.125 -0.463 -2.661 -0.212 -2.123 -1.158 RESID 137 (S): 3.467 0.038 -1.531 -1.470 -1.118 1.212 RESID 138 (G): 4.326 ----- -2.666 -2.015 ----- 1.964 RESID 139 (T): -1.158 0.070 -4.695 -3.854 -3.459 0.823 RESID 140 (L): 9.168 -0.573 -3.026 -2.364 -6.032 0.383 RESID 141 (D): 7.004 -0.035 -3.529 -1.737 -3.823 1.036 RESID 142 (L): -1.902 -0.173 ----- -0.440 0.408 -0.825 RESID 143 (D): -6.952 0.313 -2.020 -3.698 -6.083 0.351 RESID 144 (N): 3.672 0.239 -2.495 -3.026 -2.257 0.320 RESID 145 (I): 2.451 -0.242 -2.952 -2.860 -3.000 1.052 RESID 146 (D): -1.589 -0.067 -2.800 -2.495 -0.002 0.244 RESID 147 (S): -2.967 -0.375 -2.887 -2.509 -4.292 0.175 RESID 148 (I): -5.132 0.450 -1.823 -2.886 -2.759 -0.814 RESID 149 (H): -3.725 1.066 0.234 -2.846 -0.861 0.301 RESID 150 (F): -9.974 0.202 -0.811 0.296 -0.381 0.482 RESID 151 (M): -6.572 0.095 -4.461 -0.445 -2.044 0.653 RESID 152 (Y): 1.190 -1.071 -3.099 -1.434 -2.146 -1.592 RESID 153 (A): -4.122 -0.386 -1.855 -3.159 -0.230 1.319 RESID 154 (N): -1.298 0.223 0.257 -2.917 -3.321 -0.078 RESID 156 (K): -1.557 0.574 -1.257 -3.378 -2.656 0.327 RESID 157 (S): -0.428 0.824 -3.204 -0.223 -1.132 0.231 RESID 158 (G): -0.607 ----- -3.389 -1.341 ----- -1.261 RESID 159 (K): -4.382 -0.061 -2.394 -1.735 -0.794 -0.385 RESID 160 (F): -1.135 0.543 -4.137 -3.397 -3.319 -0.295 RESID 161 (V): -1.126 0.532 -3.738 -3.327 -3.818 0.796 RESID 162 (V): 0.360 0.918 -3.368 -4.601 -1.710 -0.065 RESID 163 (D): -2.348 0.289 -1.950 -3.296 -2.944 0.168 RESID 164 (N): 0.595 0.383 -3.293 -1.657 -1.861 0.954 RESID 165 (I): -1.936 1.050 -1.804 -2.833 -2.194 0.310 RESID 166 (K): 2.043 -0.054 -4.146 -1.456 -1.701 1.011 RESID 167 (L): -1.147 0.047 -1.683 -3.012 -3.342 -0.041 RESID 168 (I): -4.912 0.279 -2.498 -0.906 0.917 -0.507 RESID 169 (G): 0.302 ----- -4.630 -1.626 ----- 0.054 RESID 170 (A): 0.987 -0.440 -0.898 -1.807 -3.823 0.947 RESID 171 (L): 7.345 -0.262 -1.317 -2.030 -2.896 -0.132 DATA CS_STAT_INFO N RMS: 3.732 ppm Count: 157 Average Difference: 0.257 +/- 3.735 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 179 Average Difference: -0.130 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 2.835 ppm Count: 156 Average Difference: 2.597 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 2.703 ppm Count: 160 Average Difference: 2.395 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 2.888 ppm Count: 141 Average Difference: 2.425 +/- 1.574 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 157 Average Difference: -0.200 +/- 0.684 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 126.447 -7.399 RESID 2 (A): HA 4.284 4.284 4.732 -0.448 RESID 2 (A): C 174.144 174.144 176.043 -1.899 RESID 2 (A): CA 48.383 48.383 51.913 -3.530 RESID 2 (A): CB 19.829 19.829 19.993 -0.164 RESID 2 (A): H 9.577 9.577 8.578 0.999 RESID 3 (S): N 114.278 114.278 113.619 0.659 RESID 3 (S): C 173.040 173.040 173.804 -0.764 RESID 3 (S): H 8.152 8.152 8.487 -0.335 RESID 6 (G): N 112.362 112.362 107.626 4.736 RESID 6 (G): C 170.686 170.686 173.515 -2.829 RESID 6 (G): CA 43.313 43.313 45.815 -2.502 RESID 6 (G): H 8.750 8.750 8.368 0.382 RESID 7 (E): N 117.722 117.722 119.058 -1.336 RESID 7 (E): HA 5.429 5.429 4.954 0.475 RESID 7 (E): C 172.744 172.744 174.599 -1.855 RESID 7 (E): CA 52.248 52.248 54.303 -2.054 RESID 7 (E): CB 31.170 31.170 31.890 -0.720 RESID 7 (E): H 8.078 8.078 7.661 0.417 RESID 8 (K): N 122.832 122.832 126.725 -3.893 RESID 8 (K): HA 4.539 4.539 4.519 0.020 RESID 8 (K): C 171.963 171.963 175.753 -3.790 RESID 8 (K): CA 52.565 52.565 55.601 -3.036 RESID 8 (K): CB 33.185 33.185 32.793 0.392 RESID 8 (K): H 8.434 8.434 7.559 0.875 RESID 9 (M): N 128.562 128.562 126.010 2.552 RESID 9 (M): HA 4.536 4.536 4.657 -0.121 RESID 9 (M): C 172.911 172.911 175.505 -2.594 RESID 9 (M): CA 53.012 53.012 56.350 -3.338 RESID 9 (M): CB 28.376 28.376 33.462 -5.086 RESID 9 (M): H 8.984 8.984 8.308 0.676 RESID 10 (L): N 129.881 129.881 122.461 7.420 RESID 10 (L): HA 4.664 4.664 4.809 -0.145 RESID 10 (L): C 174.887 174.887 177.222 -2.335 RESID 10 (L): CA 53.213 53.213 55.331 -2.118 RESID 10 (L): CB 40.399 40.399 43.635 -3.236 RESID 10 (L): H 9.751 9.751 9.007 0.744 RESID 11 (D): N 115.516 115.516 118.187 -2.671 RESID 11 (D): HA 4.723 4.723 4.822 -0.099 RESID 11 (D): C 170.836 170.836 174.366 -3.530 RESID 11 (D): CA 53.583 53.583 53.744 -0.161 RESID 11 (D): CB 40.219 40.219 43.571 -3.352 RESID 11 (D): H 8.110 8.110 7.578 0.532 RESID 12 (D): N 124.144 124.144 118.300 5.844 RESID 12 (D): HA 4.851 4.851 4.705 0.146 RESID 12 (D): C 175.055 175.055 173.997 1.058 RESID 12 (D): CA 50.310 50.310 53.944 -3.635 RESID 12 (D): CB 38.195 38.195 41.679 -3.484 RESID 12 (D): H 8.053 8.053 7.195 0.858 RESID 13 (F): N 117.584 117.584 115.919 1.665 RESID 13 (F): HA 4.272 4.272 5.016 -0.744 RESID 13 (F): C 171.960 171.960 176.163 -4.203 RESID 13 (F): CA 58.913 58.913 56.286 2.627 RESID 13 (F): CB 32.175 32.175 39.897 -7.722 RESID 13 (F): H 9.327 9.327 6.656 2.671 RESID 14 (E): N 113.122 113.122 119.588 -6.466 RESID 14 (E): HA 5.049 5.049 3.754 1.295 RESID 14 (E): C 175.300 175.300 177.987 -2.687 RESID 14 (E): CA 51.981 51.981 59.341 -7.360 RESID 14 (E): CB 24.994 24.994 28.159 -3.165 RESID 14 (E): H 8.165 8.165 8.247 -0.082 RESID 15 (G): N 110.108 110.108 107.766 2.342 RESID 15 (G): C 171.609 171.609 174.743 -3.134 RESID 15 (G): CA 41.854 41.854 46.796 -4.942 RESID 15 (G): H 8.117 8.117 8.351 -0.234 RESID 16 (V): N 121.792 121.792 122.244 -0.452 RESID 16 (V): HA 4.271 4.271 4.139 0.132 RESID 16 (V): C 173.203 173.203 174.820 -1.617 RESID 16 (V): CA 59.283 59.283 63.221 -3.938 RESID 16 (V): CB 30.201 30.201 33.232 -3.031 RESID 16 (V): H 8.190 8.190 7.935 0.255 RESID 17 (L): N 124.682 124.682 117.723 6.959 RESID 17 (L): HA 4.898 4.898 4.579 0.319 RESID 17 (L): C 174.685 174.685 176.107 -1.422 RESID 17 (L): CA 52.798 52.798 54.254 -1.456 RESID 17 (L): CB 39.136 39.136 43.047 -3.911 RESID 17 (L): H 8.500 8.500 7.651 0.849 RESID 18 (N): N 127.589 127.589 123.935 3.654 RESID 18 (N): HA 5.147 5.147 4.836 0.311 RESID 18 (N): C 171.583 171.583 175.086 -3.503 RESID 18 (N): CA 50.977 50.977 53.485 -2.508 RESID 18 (N): CB 37.143 37.143 38.279 -1.135 RESID 18 (N): H 9.956 9.956 8.728 1.228 RESID 19 (W): N 119.913 119.913 119.015 0.898 RESID 19 (W): HA 5.058 5.058 4.915 0.143 RESID 19 (W): C 174.918 174.918 177.153 -2.235 RESID 19 (W): CA 55.376 55.376 55.589 -0.213 RESID 19 (W): CB 27.400 27.400 30.681 -3.281 RESID 19 (W): H 7.057 7.057 7.373 -0.316 RESID 20 (G): N 112.934 112.934 107.474 5.460 RESID 20 (G): C 171.436 171.436 172.397 -0.961 RESID 20 (G): CA 40.940 40.940 44.757 -3.817 RESID 20 (G): H 9.622 9.622 8.869 0.753 RESID 21 (S): N 114.752 114.752 116.006 -1.254 RESID 21 (S): HA 5.686 5.686 5.104 0.582 RESID 21 (S): C 170.314 170.314 172.979 -2.665 RESID 21 (S): CA 55.911 55.911 57.302 -1.391 RESID 21 (S): CB 64.070 64.070 66.901 -2.831 RESID 21 (S): H 8.899 8.899 7.816 1.083 RESID 22 (Y): N 118.001 118.001 121.728 -3.727 RESID 22 (Y): HA 5.300 5.300 4.946 0.354 RESID 22 (Y): C 170.760 170.760 174.127 -3.367 RESID 22 (Y): CA 53.650 53.650 57.063 -3.413 RESID 22 (Y): CB 37.824 37.824 42.155 -4.331 RESID 22 (Y): H 8.807 8.807 9.166 -0.359 RESID 23 (S): N 109.826 109.826 116.054 -6.228 RESID 23 (S): HA 4.912 4.912 5.367 -0.455 RESID 23 (S): C 169.918 169.918 174.345 -4.427 RESID 23 (S): CA 55.664 55.664 57.297 -1.633 RESID 23 (S): CB 62.361 62.361 65.974 -3.613 RESID 23 (S): H 8.435 8.435 8.743 -0.308 RESID 24 (G): N 103.788 103.788 111.019 -7.231 RESID 24 (G): C 170.240 170.240 174.169 -3.929 RESID 24 (G): CA 42.767 42.767 45.371 -2.604 RESID 24 (G): H 7.339 7.339 8.678 -1.339 RESID 25 (E): N 116.420 116.420 119.446 -3.026 RESID 25 (E): HA 4.109 4.109 4.489 -0.381 RESID 25 (E): C 173.683 173.683 176.506 -2.823 RESID 25 (E): CA 53.687 53.687 55.818 -2.131 RESID 25 (E): CB 25.146 25.146 31.640 -6.494 RESID 25 (E): H 8.962 8.962 7.203 1.759 RESID 26 (G): N 106.660 106.660 113.064 -6.404 RESID 26 (G): C 171.638 171.638 174.244 -2.606 RESID 26 (G): CA 43.173 43.173 46.155 -2.982 RESID 26 (G): H 8.483 8.483 8.781 -0.298 RESID 27 (A): N 123.407 123.407 123.316 0.091 RESID 27 (A): HA 4.647 4.647 4.162 0.485 RESID 27 (A): C 174.232 174.232 176.187 -1.955 RESID 27 (A): CA 49.563 49.563 51.598 -2.035 RESID 27 (A): CB 17.538 17.538 20.252 -2.714 RESID 27 (A): H 7.182 7.182 7.909 -0.727 RESID 28 (K): N 117.590 117.590 120.124 -2.534 RESID 28 (K): HA 4.892 4.892 4.447 0.445 RESID 28 (K): C 171.365 171.365 175.338 -3.973 RESID 28 (K): CA 52.419 52.419 55.711 -3.292 RESID 28 (K): CB 34.544 34.544 34.615 -0.071 RESID 28 (K): H 8.650 8.650 8.618 0.032 RESID 29 (V): N 118.148 118.148 126.651 -8.503 RESID 29 (V): HA 5.241 5.241 3.737 1.504 RESID 29 (V): C 169.809 169.809 175.140 -5.331 RESID 29 (V): CA 57.083 57.083 62.414 -5.331 RESID 29 (V): CB 31.475 31.475 32.561 -1.086 RESID 29 (V): H 8.327 8.327 8.397 -0.070 RESID 30 (S): N 120.964 120.964 120.802 0.162 RESID 30 (S): HA 4.993 4.993 4.653 0.340 RESID 30 (S): C 170.354 170.354 172.156 -1.802 RESID 30 (S): CA 54.438 54.438 57.654 -3.216 RESID 30 (S): CB 63.262 63.262 66.017 -2.755 RESID 30 (S): H 8.797 8.797 7.900 0.897 RESID 31 (T): N 112.970 112.970 114.575 -1.605 RESID 31 (T): HA 5.618 5.618 5.272 0.346 RESID 31 (T): C 171.857 171.857 174.119 -2.262 RESID 31 (T): CA 56.212 56.212 60.012 -3.800 RESID 31 (T): CB 69.719 69.719 70.999 -1.280 RESID 31 (T): H 8.384 8.384 8.122 0.262 RESID 32 (K): N 119.710 119.710 123.566 -3.856 RESID 32 (K): HA 4.726 4.726 4.650 0.076 RESID 32 (K): C 171.734 171.734 174.977 -3.243 RESID 32 (K): CA 52.973 52.973 54.880 -1.907 RESID 32 (K): CB 34.094 34.094 36.701 -2.607 RESID 32 (K): H 8.530 8.530 8.758 -0.228 RESID 33 (I): N 124.276 124.276 122.382 1.894 RESID 33 (I): HA 4.974 4.974 4.806 0.168 RESID 33 (I): C 173.578 173.578 175.873 -2.295 RESID 33 (I): CA 57.439 57.439 60.637 -3.198 RESID 33 (I): CB 33.463 33.463 38.762 -5.299 RESID 33 (I): H 8.669 8.669 8.378 0.291 RESID 34 (V): N 121.698 121.698 122.793 -1.095 RESID 34 (V): HA 4.867 4.867 4.729 0.138 RESID 34 (V): C 172.702 172.702 174.557 -1.855 RESID 34 (V): CA 56.659 56.659 59.107 -2.448 RESID 34 (V): CB 33.909 33.909 34.601 -0.692 RESID 34 (V): H 8.463 8.463 8.890 -0.427 RESID 35 (S): N 115.704 115.704 116.253 -0.549 RESID 35 (S): HA 4.590 4.590 4.743 -0.153 RESID 35 (S): CA 58.345 58.345 59.417 -1.072 RESID 35 (S): CB 60.619 60.619 63.629 -3.010 RESID 35 (S): H 8.271 8.271 8.467 -0.196 RESID 36 (G): N 113.970 113.970 111.382 2.588 RESID 36 (G): C 170.257 170.257 173.027 -2.770 RESID 36 (G): CA 40.698 40.698 44.169 -3.471 RESID 36 (G): H 9.267 9.267 8.615 0.652 RESID 37 (K): N 129.227 129.227 117.765 11.462 RESID 37 (K): HA 3.355 3.355 3.944 -0.589 RESID 37 (K): C 174.912 174.912 176.569 -1.657 RESID 37 (K): CA 55.555 55.555 56.395 -0.840 RESID 37 (K): CB 29.409 29.409 32.456 -3.047 RESID 37 (K): H 8.484 8.484 7.708 0.776 RESID 38 (T): N 109.924 109.924 111.137 -1.213 RESID 38 (T): HA 4.398 4.398 4.447 -0.049 RESID 38 (T): C 171.818 171.818 174.578 -2.760 RESID 38 (T): CA 57.223 57.223 60.598 -3.375 RESID 38 (T): CB 67.805 67.805 68.670 -0.865 RESID 38 (T): H 7.549 7.549 8.141 -0.592 RESID 40 (N): N 129.674 129.674 124.455 5.219 RESID 40 (N): HA 5.523 5.523 5.152 0.371 RESID 40 (N): C 173.717 173.717 175.899 -2.182 RESID 40 (N): CA 50.322 50.322 52.688 -2.366 RESID 40 (N): CB 38.188 38.188 39.405 -1.217 RESID 40 (N): H 10.958 10.958 8.112 2.846 RESID 41 (G): N 111.261 111.261 106.007 5.254 RESID 41 (G): C 166.652 166.652 172.145 -5.493 RESID 41 (G): CA 41.711 41.711 44.738 -3.027 RESID 41 (G): H 9.674 9.674 8.817 0.857 RESID 42 (M): N 119.165 119.165 121.768 -2.603 RESID 42 (M): HA 4.849 4.849 4.783 0.066 RESID 42 (M): C 171.154 171.154 174.081 -2.927 RESID 42 (M): CA 51.503 51.503 54.677 -3.174 RESID 42 (M): CB 33.293 33.293 34.749 -1.456 RESID 42 (M): H 7.550 7.550 8.402 -0.852 RESID 43 (E): N 128.221 128.221 127.842 0.379 RESID 43 (E): HA 4.866 4.866 4.983 -0.117 RESID 43 (E): C 172.612 172.612 174.172 -1.560 RESID 43 (E): CA 51.679 51.679 54.949 -3.270 RESID 43 (E): CB 30.396 30.396 33.290 -2.894 RESID 43 (E): H 9.355 9.355 8.903 0.452 RESID 44 (V): N 131.011 131.011 125.699 5.312 RESID 44 (V): HA 4.362 4.362 4.853 -0.491 RESID 44 (V): C 171.752 171.752 173.029 -1.277 RESID 44 (V): CA 58.335 58.335 59.797 -1.462 RESID 44 (V): CB 28.950 28.950 36.166 -7.216 RESID 44 (V): H 9.002 9.002 8.799 0.203 RESID 45 (S): N 120.764 120.764 121.767 -1.003 RESID 45 (S): HA 4.975 4.975 5.190 -0.215 RESID 45 (S): C 170.500 170.500 172.364 -1.864 RESID 45 (S): CA 53.547 53.547 56.146 -2.599 RESID 45 (S): CB 61.650 61.650 64.985 -3.335 RESID 45 (S): H 8.511 8.511 8.749 -0.238 RESID 46 (Y): N 123.478 123.478 124.052 -0.574 RESID 46 (Y): HA 5.275 5.275 5.142 0.133 RESID 46 (Y): C 171.644 171.644 175.548 -3.904 RESID 46 (Y): CA 52.235 52.235 56.746 -4.511 RESID 46 (Y): CB 37.465 37.465 43.334 -5.869 RESID 46 (Y): H 8.511 8.511 9.302 -0.791 RESID 47 (T): N 118.641 118.641 120.733 -2.092 RESID 47 (T): HA 4.793 4.793 4.272 0.521 RESID 47 (T): C 171.614 171.614 173.876 -2.262 RESID 47 (T): CA 58.267 58.267 63.052 -4.785 RESID 47 (T): CB 68.820 68.820 69.083 -0.263 RESID 47 (T): H 8.935 8.935 8.201 0.734 RESID 48 (G): N 112.467 112.467 112.597 -0.130 RESID 48 (G): C 170.521 170.521 171.829 -1.308 RESID 48 (G): CA 42.076 42.076 43.059 -0.983 RESID 48 (G): H 7.723 7.723 8.226 -0.503 RESID 49 (T): N 106.823 106.823 114.260 -7.437 RESID 49 (T): HA 4.913 4.913 4.408 0.505 RESID 49 (T): C 172.529 172.529 175.114 -2.585 RESID 49 (T): CA 57.385 57.385 59.055 -1.670 RESID 49 (T): CB 69.609 69.609 70.199 -0.590 RESID 49 (T): H 8.019 8.019 6.563 1.456 RESID 51 (D): N 118.095 118.095 122.485 -4.390 RESID 51 (D): HA 5.004 5.004 4.923 0.081 RESID 51 (D): C 172.913 172.913 175.438 -2.525 RESID 51 (D): CA 52.245 52.245 54.150 -1.905 RESID 51 (D): CB 38.770 38.770 41.932 -3.162 RESID 51 (D): H 8.613 8.613 8.324 0.289 RESID 52 (G): N 107.075 107.075 108.419 -1.344 RESID 52 (G): C 169.748 169.748 172.434 -2.686 RESID 52 (G): CA 42.906 42.906 45.000 -2.094 RESID 52 (G): H 7.651 7.651 7.901 -0.250 RESID 53 (Y): N 112.556 112.556 114.101 -1.545 RESID 53 (Y): HA 3.621 3.621 3.810 -0.189 RESID 53 (Y): C 169.219 169.219 172.780 -3.561 RESID 53 (Y): CA 52.106 52.106 56.551 -4.445 RESID 53 (Y): CB 39.030 39.030 40.018 -0.988 RESID 53 (Y): H 6.918 6.918 7.586 -0.668 RESID 54 (W): N 112.748 112.748 118.741 -5.993 RESID 54 (W): HA 5.379 5.379 5.502 -0.123 RESID 54 (W): C 171.085 171.085 174.901 -3.816 RESID 54 (W): CA 52.260 52.260 55.626 -3.366 RESID 54 (W): CB 29.975 29.975 32.463 -2.488 RESID 54 (W): H 6.406 6.406 7.798 -1.392 RESID 55 (G): N 108.552 108.552 107.193 1.359 RESID 55 (G): C 168.023 168.023 172.086 -4.063 RESID 55 (G): CA 43.448 43.448 45.535 -2.087 RESID 55 (G): H 8.689 8.689 8.918 -0.229 RESID 56 (T): N 113.376 113.376 115.607 -2.231 RESID 56 (T): HA 5.868 5.868 4.715 1.153 RESID 56 (T): C 170.376 170.376 173.261 -2.885 RESID 56 (T): CA 57.238 57.238 61.916 -4.678 RESID 56 (T): CB 69.053 69.053 70.109 -1.056 RESID 56 (T): H 9.518 9.518 8.707 0.811 RESID 57 (V): N 123.361 123.361 128.423 -5.062 RESID 57 (V): HA 5.453 5.453 4.762 0.691 RESID 57 (V): C 169.082 169.082 173.728 -4.646 RESID 57 (V): CA 56.049 56.049 61.044 -4.995 RESID 57 (V): CB 33.347 33.347 35.785 -2.438 RESID 57 (V): H 8.956 8.956 8.517 0.439 RESID 58 (Y): N 131.224 131.224 128.109 3.115 RESID 58 (Y): HA 4.576 4.576 4.497 0.079 RESID 58 (Y): C 172.050 172.050 173.380 -1.330 RESID 58 (Y): CA 51.582 51.582 55.978 -4.396 RESID 58 (Y): CB 34.961 34.961 41.035 -6.074 RESID 58 (Y): H 8.641 8.641 8.549 0.092 RESID 59 (S): N 123.126 123.126 121.422 1.704 RESID 59 (S): HA 4.304 4.304 4.640 -0.336 RESID 59 (S): C 170.891 170.891 173.703 -2.812 RESID 59 (S): CA 55.452 55.452 56.774 -1.322 RESID 59 (S): CB 60.048 60.048 63.774 -3.726 RESID 59 (S): H 8.217 8.217 8.263 -0.046 RESID 60 (L): N 126.809 126.809 129.687 -2.878 RESID 60 (L): HA 4.253 4.253 4.924 -0.671 RESID 60 (L): C 173.994 173.994 175.918 -1.924 RESID 60 (L): CA 50.050 50.050 52.451 -2.401 RESID 60 (L): CB 39.357 39.357 42.599 -3.242 RESID 60 (L): H 7.838 7.838 8.161 -0.323 RESID 61 (P): HA 4.573 4.573 4.335 0.238 RESID 61 (P): C 173.514 173.514 176.989 -3.475 RESID 61 (P): CA 61.252 61.252 64.317 -3.065 RESID 61 (P): CB 29.315 29.315 32.175 -2.860 RESID 62 (D): N 115.943 115.943 117.534 -1.591 RESID 62 (D): HA 4.839 4.839 4.740 0.099 RESID 62 (D): C 172.949 172.949 177.049 -4.100 RESID 62 (D): CA 50.706 50.706 53.614 -2.909 RESID 62 (D): CB 40.031 40.031 40.791 -0.760 RESID 62 (D): H 7.018 7.018 8.013 -0.995 RESID 63 (G): N 112.680 112.680 110.537 2.143 RESID 63 (G): C 170.273 170.273 172.909 -2.636 RESID 63 (G): CA 43.001 43.001 44.732 -1.731 RESID 63 (G): H 8.417 8.417 8.700 -0.283 RESID 64 (D): N 115.221 115.221 118.725 -3.504 RESID 64 (D): HA 5.293 5.293 5.031 0.262 RESID 64 (D): C 174.354 174.354 175.488 -1.134 RESID 64 (D): CA 50.267 50.267 51.827 -1.560 RESID 64 (D): CB 37.340 37.340 41.259 -3.919 RESID 64 (D): H 7.766 7.766 7.892 -0.126 RESID 65 (W): N 130.747 130.747 123.880 6.867 RESID 65 (W): HA 5.431 5.431 5.173 0.258 RESID 65 (W): C 173.930 173.930 177.929 -3.999 RESID 65 (W): CA 52.044 52.044 55.235 -3.191 RESID 65 (W): CB 26.607 26.607 30.079 -3.472 RESID 65 (W): H 9.687 9.687 8.868 0.819 RESID 66 (S): N 114.151 114.151 117.241 -3.090 RESID 66 (S): HA 4.041 4.041 4.144 -0.103 RESID 66 (S): CA 59.812 59.812 60.906 -1.094 RESID 66 (S): CB 60.892 60.892 62.401 -1.509 RESID 66 (S): H 8.568 8.568 8.106 0.462 RESID 70 (K): N 117.090 117.090 116.583 0.507 RESID 70 (K): HA 4.398 4.398 4.760 -0.362 RESID 70 (K): C 170.030 170.030 174.387 -4.357 RESID 70 (K): CA 50.859 50.859 55.162 -4.303 RESID 70 (K): CB 34.956 34.956 37.055 -2.099 RESID 70 (K): H 8.308 8.308 7.789 0.519 RESID 71 (I): N 118.764 118.764 119.647 -0.883 RESID 71 (I): HA 5.214 5.214 5.013 0.201 RESID 71 (I): C 169.396 169.396 174.361 -4.965 RESID 71 (I): CA 55.333 55.333 58.809 -3.476 RESID 71 (I): CB 39.646 39.646 41.749 -2.103 RESID 71 (I): H 7.816 7.816 8.861 -1.045 RESID 72 (S): N 120.952 120.952 117.597 3.355 RESID 72 (S): HA 5.852 5.852 5.517 0.335 RESID 72 (S): C 170.208 170.208 173.428 -3.220 RESID 72 (S): CA 52.457 52.457 56.654 -4.197 RESID 72 (S): CB 64.125 64.125 66.439 -2.314 RESID 72 (S): H 9.237 9.237 8.590 0.647 RESID 73 (F): N 117.161 117.161 117.421 -0.260 RESID 73 (F): HA 5.371 5.371 5.358 0.013 RESID 73 (F): C 170.381 170.381 173.612 -3.231 RESID 73 (F): CA 53.797 53.797 55.703 -1.906 RESID 73 (F): CB 38.572 38.572 41.839 -3.267 RESID 73 (F): H 8.093 8.093 8.179 -0.086 RESID 74 (D): N 120.210 120.210 120.459 -0.249 RESID 74 (D): HA 6.154 6.154 5.691 0.463 RESID 74 (D): C 173.653 173.653 175.391 -1.738 RESID 74 (D): CA 50.896 50.896 54.224 -3.328 RESID 74 (D): CB 41.487 41.487 43.969 -2.482 RESID 74 (D): H 8.993 8.993 8.539 0.454 RESID 75 (I): N 121.051 121.051 122.223 -1.172 RESID 75 (I): HA 6.253 6.253 5.540 0.713 RESID 75 (I): C 171.229 171.229 172.950 -1.721 RESID 75 (I): CA 57.521 57.521 59.333 -1.812 RESID 75 (I): CB 41.521 41.521 42.747 -1.226 RESID 75 (I): H 9.681 9.681 9.041 0.640 RESID 76 (K): N 124.693 124.693 123.386 1.307 RESID 76 (K): HA 4.831 4.831 4.962 -0.131 RESID 76 (K): C 172.283 172.283 174.391 -2.108 RESID 76 (K): CA 53.402 53.402 54.027 -0.625 RESID 76 (K): CB 32.722 32.722 35.895 -3.173 RESID 76 (K): H 8.454 8.454 8.402 0.052 RESID 77 (S): N 118.916 118.916 115.013 3.903 RESID 77 (S): HA 4.816 4.816 4.757 0.059 RESID 77 (S): C 172.741 172.741 174.771 -2.030 RESID 77 (S): CA 55.341 55.341 58.320 -2.979 RESID 77 (S): CB 61.792 61.792 63.962 -2.170 RESID 77 (S): H 9.236 9.236 8.546 0.690 RESID 78 (V): N 120.723 120.723 125.409 -4.686 RESID 78 (V): HA 4.334 4.334 4.316 0.018 RESID 78 (V): C 172.941 172.941 173.895 -0.954 RESID 78 (V): CA 59.795 59.795 60.702 -0.907 RESID 78 (V): CB 30.268 30.268 34.051 -3.783 RESID 78 (V): H 8.132 8.132 8.737 -0.605 RESID 79 (D): N 119.240 119.240 118.096 1.144 RESID 79 (D): HA 4.741 4.741 4.725 0.016 RESID 79 (D): C 174.199 174.199 174.341 -0.142 RESID 79 (D): CA 51.112 51.112 54.394 -3.282 RESID 79 (D): CB 39.073 39.073 42.984 -3.911 RESID 79 (D): H 8.190 8.190 7.587 0.603 RESID 80 (G): N 108.323 108.323 113.636 -5.313 RESID 80 (G): C 171.858 171.858 174.328 -2.470 RESID 80 (G): CA 43.103 43.103 44.785 -1.682 RESID 80 (G): H 8.275 8.275 8.455 -0.180 RESID 81 (S): N 116.291 116.291 120.237 -3.946 RESID 81 (S): HA 4.588 4.588 4.280 0.308 RESID 81 (S): C 171.588 171.588 174.631 -3.043 RESID 81 (S): CA 55.552 55.552 59.658 -4.106 RESID 81 (S): CB 61.910 61.910 63.867 -1.957 RESID 81 (S): H 8.201 8.201 8.486 -0.285 RESID 82 (A): N 128.019 128.019 127.661 0.358 RESID 82 (A): HA 4.962 4.962 4.656 0.306 RESID 82 (A): C 173.332 173.332 175.777 -2.445 RESID 82 (A): CA 49.079 49.079 50.532 -1.453 RESID 82 (A): CB 16.570 16.570 18.816 -2.246 RESID 82 (A): H 8.613 8.613 8.383 0.230 RESID 83 (N): N 119.651 119.651 122.314 -2.663 RESID 83 (N): HA 5.062 5.062 4.447 0.615 RESID 83 (N): C 170.848 170.848 175.186 -4.338 RESID 83 (N): CA 50.760 50.760 52.967 -2.207 RESID 83 (N): CB 38.789 38.789 39.134 -0.345 RESID 83 (N): H 8.153 8.153 8.265 -0.112 RESID 84 (E): N 127.150 127.150 120.575 6.575 RESID 84 (E): HA 4.712 4.712 4.145 0.567 RESID 84 (E): C 171.647 171.647 177.086 -5.439 RESID 84 (E): CA 54.772 54.772 57.556 -2.784 RESID 84 (E): CB 28.701 28.701 29.438 -0.737 RESID 84 (E): H 8.122 8.122 8.486 -0.364 RESID 85 (I): N 117.590 117.590 121.413 -3.823 RESID 85 (I): HA 4.633 4.633 4.558 0.075 RESID 85 (I): C 171.902 171.902 174.503 -2.601 RESID 85 (I): CA 58.031 58.031 59.807 -1.776 RESID 85 (I): CB 40.252 40.252 40.157 0.095 RESID 85 (I): H 8.910 8.910 8.844 0.066 RESID 86 (R): N 116.697 116.697 118.955 -2.258 RESID 86 (R): HA 5.396 5.396 5.297 0.099 RESID 86 (R): C 171.787 171.787 175.444 -3.657 RESID 86 (R): CA 53.115 53.115 53.981 -0.866 RESID 86 (R): CB 32.062 32.062 33.037 -0.975 RESID 86 (R): H 9.149 9.149 7.987 1.162 RESID 87 (F): N 123.607 123.607 120.869 2.738 RESID 87 (F): HA 5.488 5.488 5.242 0.246 RESID 87 (F): CA 53.817 53.817 56.611 -2.793 RESID 87 (F): CB 40.112 40.112 43.996 -3.884 RESID 87 (F): H 9.235 9.235 9.143 0.092 RESID 88 (M): N 129.893 129.893 121.272 8.621 RESID 88 (M): HA 5.836 5.836 5.658 0.178 RESID 88 (M): C 170.768 170.768 174.119 -3.351 RESID 88 (M): CA 51.118 51.118 54.842 -3.724 RESID 88 (M): CB 37.224 37.224 37.455 -0.231 RESID 88 (M): H 8.868 8.868 9.051 -0.183 RESID 89 (I): N 124.630 124.630 123.322 1.308 RESID 89 (I): HA 4.538 4.538 5.044 -0.506 RESID 89 (I): C 171.047 171.047 174.108 -3.061 RESID 89 (I): CA 57.971 57.971 59.752 -1.780 RESID 89 (I): CB 38.920 38.920 42.154 -3.234 RESID 89 (I): H 9.258 9.258 9.319 -0.061 RESID 90 (A): N 128.743 128.743 128.518 0.225 RESID 90 (A): HA 5.666 5.666 5.132 0.534 RESID 90 (A): C 176.041 176.041 175.701 0.340 RESID 90 (A): CA 46.821 46.821 50.168 -3.347 RESID 90 (A): CB 18.331 18.331 21.790 -3.459 RESID 90 (A): H 8.749 8.749 9.180 -0.431 RESID 91 (E): N 121.616 121.616 123.654 -2.038 RESID 91 (E): HA 4.718 4.718 4.777 -0.059 RESID 91 (E): C 174.217 174.217 176.047 -1.830 RESID 91 (E): CA 53.143 53.143 54.674 -1.531 RESID 91 (E): CB 29.847 29.847 33.278 -3.431 RESID 91 (E): H 8.749 8.749 8.673 0.076 RESID 92 (K): N 117.975 117.975 119.578 -1.603 RESID 92 (K): HA 4.369 4.369 4.406 -0.037 RESID 92 (K): C 174.743 174.743 176.098 -1.355 RESID 92 (K): CA 54.360 54.360 56.345 -1.985 RESID 92 (K): CB 30.656 30.656 33.545 -2.889 RESID 92 (K): H 8.014 8.014 8.370 -0.356 RESID 93 (S): N 115.092 115.092 114.502 0.590 RESID 93 (S): HA 4.215 4.215 4.844 -0.629 RESID 93 (S): C 174.964 174.964 175.625 -0.661 RESID 93 (S): CA 53.874 53.874 55.605 -1.731 RESID 93 (S): CB 61.736 61.736 64.382 -2.646 RESID 93 (S): H 8.083 8.083 8.225 -0.142 RESID 94 (I): N 121.880 121.880 119.721 2.159 RESID 94 (I): HA 4.386 4.386 4.167 0.219 RESID 94 (I): C 174.020 174.020 176.444 -2.424 RESID 94 (I): CA 60.345 60.345 62.278 -1.933 RESID 94 (I): CB 36.001 36.001 38.036 -2.035 RESID 94 (I): H 9.150 9.150 8.847 0.303 RESID 95 (N): N 117.349 117.349 119.885 -2.536 RESID 95 (N): HA 5.055 5.055 4.802 0.253 RESID 95 (N): C 173.659 173.659 176.057 -2.398 RESID 95 (N): CA 49.387 49.387 52.886 -3.499 RESID 95 (N): CB 36.666 36.666 38.545 -1.879 RESID 95 (N): H 8.163 8.163 8.122 0.041 RESID 96 (G): N 106.957 106.957 107.329 -0.372 RESID 96 (G): C 170.704 170.704 174.065 -3.361 RESID 96 (G): CA 43.319 43.319 46.063 -2.744 RESID 96 (G): H 7.530 7.530 7.686 -0.156 RESID 97 (V): N 119.393 119.393 121.643 -2.250 RESID 97 (V): HA 4.354 4.354 4.328 0.026 RESID 97 (V): C 173.622 173.622 175.321 -1.699 RESID 97 (V): CA 59.142 59.142 61.341 -2.199 RESID 97 (V): CB 30.771 30.771 34.261 -3.490 RESID 97 (V): H 7.650 7.650 7.206 0.444 RESID 98 (G): N 115.075 115.075 114.656 0.419 RESID 98 (G): C 170.065 170.065 173.353 -3.288 RESID 98 (G): CA 42.739 42.739 45.291 -2.552 RESID 98 (G): H 8.712 8.712 8.552 0.160 RESID 99 (D): N 119.064 119.064 123.594 -4.530 RESID 99 (D): HA 4.675 4.675 5.058 -0.383 RESID 99 (D): C 172.502 172.502 176.735 -4.233 RESID 99 (D): CA 50.581 50.581 53.669 -3.088 RESID 99 (D): CB 39.195 39.195 44.069 -4.874 RESID 99 (D): H 8.746 8.746 8.080 0.666 RESID 100 (G): N 109.333 109.333 110.312 -0.979 RESID 100 (G): C 167.638 167.638 173.134 -5.496 RESID 100 (G): CA 40.109 40.109 46.454 -6.345 RESID 100 (G): H 8.285 8.285 8.139 0.146 RESID 101 (E): N 120.835 120.835 123.866 -3.031 RESID 101 (E): HA 4.727 4.727 4.838 -0.111 RESID 101 (E): C 173.652 173.652 174.691 -1.039 RESID 101 (E): CA 55.449 55.449 54.844 0.605 RESID 101 (E): CB 31.014 31.014 33.244 -2.230 RESID 101 (E): H 8.339 8.339 8.187 0.152 RESID 102 (H): N 126.597 126.597 124.918 1.679 RESID 102 (H): HA 5.406 5.406 4.975 0.431 RESID 102 (H): C 174.479 174.479 174.637 -0.158 RESID 102 (H): CA 52.912 52.912 54.754 -1.842 RESID 102 (H): CB 33.756 33.756 30.765 2.991 RESID 102 (H): H 10.029 10.029 8.878 1.151 RESID 103 (W): N 125.616 125.616 124.294 1.322 RESID 103 (W): HA 5.031 5.031 5.576 -0.545 RESID 103 (W): C 173.236 173.236 175.150 -1.914 RESID 103 (W): CA 54.833 54.833 56.275 -1.442 RESID 103 (W): CB 29.190 29.190 32.236 -3.046 RESID 103 (W): H 9.242 9.242 8.772 0.470 RESID 104 (V): N 114.086 114.086 114.817 -0.731 RESID 104 (V): HA 6.133 6.133 5.597 0.536 RESID 104 (V): C 173.194 173.194 173.463 -0.269 RESID 104 (V): CA 57.329 57.329 59.462 -2.133 RESID 104 (V): CB 35.443 35.443 35.995 -0.551 RESID 104 (V): H 10.273 10.273 9.425 0.848 RESID 105 (Y): N 123.278 123.278 122.501 0.777 RESID 105 (Y): HA 4.660 4.660 4.855 -0.195 RESID 105 (Y): C 172.030 172.030 173.294 -1.264 RESID 105 (Y): CA 56.722 56.722 57.208 -0.486 RESID 105 (Y): CB 40.973 40.973 41.930 -0.957 RESID 105 (Y): H 9.219 9.219 8.754 0.465 RESID 106 (S): N 123.619 123.619 117.611 6.008 RESID 106 (S): HA 5.226 5.226 5.362 -0.136 RESID 106 (S): C 170.291 170.291 172.433 -2.142 RESID 106 (S): CA 56.800 56.800 56.574 0.226 RESID 106 (S): CB 61.265 61.265 65.335 -4.070 RESID 106 (S): H 7.768 7.768 7.378 0.390 RESID 107 (I): N 120.192 120.192 118.733 1.459 RESID 107 (I): HA 4.759 4.759 4.438 0.321 RESID 107 (I): C 171.471 171.471 173.432 -1.961 RESID 107 (I): CA 57.011 57.011 58.764 -1.753 RESID 107 (I): CB 39.759 39.759 41.515 -1.756 RESID 107 (I): H 8.942 8.942 8.802 0.140 RESID 108 (T): N 118.723 118.723 114.434 4.289 RESID 108 (T): HA 5.017 5.017 4.868 0.149 RESID 108 (T): C 170.359 170.359 173.354 -2.995 RESID 108 (T): CA 56.686 56.686 58.784 -2.098 RESID 108 (T): CB 67.488 67.488 69.635 -2.147 RESID 108 (T): H 8.718 8.718 8.171 0.547 RESID 109 (P): HA 4.410 4.410 4.565 -0.155 RESID 109 (P): C 171.443 171.443 175.807 -4.364 RESID 109 (P): CA 59.824 59.824 62.385 -2.561 RESID 109 (P): CB 29.978 29.978 33.092 -3.114 RESID 110 (D): N 122.785 122.785 116.510 6.275 RESID 110 (D): HA 5.148 5.148 4.787 0.361 RESID 110 (D): C 174.113 174.113 176.539 -2.426 RESID 110 (D): CA 50.056 50.056 52.864 -2.808 RESID 110 (D): CB 40.689 40.689 43.733 -3.044 RESID 110 (D): H 9.061 9.061 8.110 0.951 RESID 111 (S): N 112.595 112.595 113.905 -1.310 RESID 111 (S): HA 4.432 4.432 4.667 -0.235 RESID 111 (S): CA 58.333 58.333 59.102 -0.769 RESID 111 (S): CB 61.046 61.046 63.703 -2.657 RESID 111 (S): H 8.435 8.435 8.359 0.076 RESID 112 (S): N 116.615 116.615 117.598 -0.983 RESID 112 (S): HA 4.862 4.862 4.485 0.377 RESID 112 (S): C 170.519 170.519 173.417 -2.898 RESID 112 (S): CA 54.017 54.017 57.736 -3.720 RESID 112 (S): CB 62.948 62.948 64.388 -1.440 RESID 112 (S): H 8.035 8.035 7.867 0.168 RESID 113 (W): N 120.576 120.576 122.377 -1.801 RESID 113 (W): HA 4.554 4.554 4.561 -0.007 RESID 113 (W): C 174.599 174.599 177.104 -2.505 RESID 113 (W): CA 56.882 56.882 58.052 -1.170 RESID 113 (W): CB 27.360 27.360 29.893 -2.533 RESID 113 (W): H 8.318 8.318 8.515 -0.197 RESID 114 (K): N 123.372 123.372 125.547 -2.175 RESID 114 (K): HA 4.894 4.894 4.793 0.101 RESID 114 (K): C 172.772 172.772 175.653 -2.881 RESID 114 (K): CA 52.948 52.948 54.190 -1.242 RESID 114 (K): CB 34.250 34.250 35.749 -1.500 RESID 114 (K): H 8.782 8.782 9.239 -0.457 RESID 115 (T): N 120.929 120.929 122.383 -1.454 RESID 115 (T): HA 5.226 5.226 4.803 0.423 RESID 115 (T): C 171.778 171.778 174.421 -2.643 RESID 115 (T): CA 59.671 59.671 62.801 -3.131 RESID 115 (T): CB 66.938 66.938 69.024 -2.086 RESID 115 (T): H 8.689 8.689 8.742 -0.053 RESID 116 (I): N 131.929 131.929 128.528 3.401 RESID 116 (I): HA 4.184 4.184 4.112 0.072 RESID 116 (I): C 171.012 171.012 174.754 -3.742 RESID 116 (I): CA 56.357 56.357 60.126 -3.769 RESID 116 (I): CB 34.331 34.331 36.673 -2.342 RESID 116 (I): H 9.470 9.470 8.719 0.751 RESID 117 (E): N 124.514 124.514 128.324 -3.810 RESID 117 (E): HA 4.870 4.870 4.535 0.335 RESID 117 (E): C 173.332 173.332 175.840 -2.508 RESID 117 (E): CA 51.798 51.798 56.557 -4.760 RESID 117 (E): CB 29.693 29.693 29.975 -0.282 RESID 117 (E): H 8.089 8.089 8.336 -0.247 RESID 118 (I): N 125.005 125.005 124.416 0.589 RESID 118 (I): HA 4.423 4.423 4.590 -0.167 RESID 118 (I): C 171.765 171.765 173.061 -1.296 RESID 118 (I): CA 55.640 55.640 58.142 -2.502 RESID 118 (I): CB 37.429 37.429 41.425 -3.996 RESID 118 (I): H 9.322 9.322 8.681 0.641 RESID 119 (P): HA 4.837 4.837 4.865 -0.028 RESID 119 (P): C 176.780 176.780 178.374 -1.594 RESID 119 (P): CA 59.404 59.404 61.669 -2.265 RESID 119 (P): CB 29.065 29.065 32.376 -3.311 RESID 120 (F): N 124.627 124.627 118.322 6.305 RESID 120 (F): HA 4.994 4.994 4.247 0.747 RESID 120 (F): C 175.402 175.402 177.205 -1.803 RESID 120 (F): CA 59.272 59.272 60.958 -1.686 RESID 120 (F): CB 35.245 35.245 38.138 -2.893 RESID 120 (F): H 8.160 8.160 8.933 -0.773 RESID 121 (S): N 110.551 110.551 114.416 -3.865 RESID 121 (S): HA 4.647 4.647 3.994 0.653 RESID 121 (S): C 173.187 173.187 175.415 -2.228 RESID 121 (S): CA 57.359 57.359 60.629 -3.270 RESID 121 (S): CB 60.639 60.639 62.124 -1.485 RESID 121 (S): H 8.367 8.367 7.769 0.598 RESID 122 (S): N 117.166 117.166 115.628 1.538 RESID 122 (S): HA 4.946 4.946 4.233 0.713 RESID 122 (S): C 172.296 172.296 174.006 -1.710 RESID 122 (S): CA 57.525 57.525 58.361 -0.836 RESID 122 (S): CB 61.716 61.716 63.360 -1.644 RESID 122 (S): H 8.537 8.537 7.279 1.258 RESID 123 (F): N 119.840 119.840 121.303 -1.463 RESID 123 (F): HA 4.647 4.647 4.742 -0.095 RESID 123 (F): C 173.527 173.527 175.418 -1.891 RESID 123 (F): CA 58.778 58.778 59.483 -0.705 RESID 123 (F): CB 38.547 38.547 40.411 -1.864 RESID 123 (F): H 7.807 7.807 7.493 0.314 RESID 124 (R): N 120.098 120.098 121.864 -1.766 RESID 124 (R): HA 5.341 5.341 5.161 0.180 RESID 124 (R): C 172.631 172.631 174.188 -1.557 RESID 124 (R): CA 51.325 51.325 53.404 -2.079 RESID 124 (R): CB 30.721 30.721 33.396 -2.675 RESID 124 (R): H 9.297 9.297 9.313 -0.016 RESID 125 (R): N 126.739 126.739 121.989 4.750 RESID 125 (R): HA 2.962 2.962 3.996 -1.034 RESID 125 (R): C 174.319 174.319 175.786 -1.467 RESID 125 (R): CA 55.036 55.036 55.721 -0.685 RESID 125 (R): CB 27.348 27.348 30.573 -3.225 RESID 125 (R): H 8.611 8.611 8.614 -0.003 RESID 126 (R): N 126.556 126.556 127.707 -1.151 RESID 126 (R): HA 3.964 3.964 4.332 -0.368 RESID 126 (R): C 174.021 174.021 175.632 -1.611 RESID 126 (R): CA 55.538 55.538 55.075 0.463 RESID 126 (R): CB 29.739 29.739 29.041 0.698 RESID 126 (R): H 7.917 7.917 8.173 -0.256 RESID 127 (L): N 124.550 124.550 121.762 2.788 RESID 127 (L): HA 4.654 4.654 4.546 0.108 RESID 127 (L): C 175.775 175.775 176.828 -1.053 RESID 127 (L): CA 53.208 53.208 55.271 -2.063 RESID 127 (L): CB 41.378 41.378 42.169 -0.791 RESID 127 (L): H 8.817 8.817 8.075 0.742 RESID 128 (D): N 116.209 116.209 118.004 -1.795 RESID 128 (D): HA 4.549 4.549 4.564 -0.015 RESID 128 (D): C 172.491 172.491 175.925 -3.434 RESID 128 (D): CA 52.492 52.492 54.076 -1.584 RESID 128 (D): CB 36.582 36.582 41.533 -4.951 RESID 128 (D): H 9.072 9.072 8.200 0.872 RESID 129 (Y): N 119.329 119.329 121.666 -2.337 RESID 129 (Y): HA 4.353 4.353 4.825 -0.472 RESID 129 (Y): C 169.992 169.992 173.885 -3.893 RESID 129 (Y): CA 56.345 56.345 56.927 -0.582 RESID 129 (Y): CB 38.447 38.447 38.792 -0.345 RESID 129 (Y): H 7.002 7.002 7.800 -0.798 RESID 130 (Q): N 121.469 121.469 126.927 -5.458 RESID 130 (Q): HA 3.909 3.909 4.111 -0.202 RESID 130 (Q): C 170.223 170.223 173.451 -3.228 RESID 130 (Q): CA 49.789 49.789 51.779 -1.990 RESID 130 (Q): CB 29.625 29.625 30.853 -1.228 RESID 130 (Q): H 6.288 6.288 8.296 -2.008 RESID 132 (P): HA 4.410 4.410 4.376 0.034 RESID 132 (P): C 175.720 175.720 176.790 -1.070 RESID 132 (P): CA 62.073 62.073 63.351 -1.278 RESID 132 (P): CB 29.115 29.115 32.268 -3.153 RESID 133 (G): N 104.558 104.558 109.378 -4.820 RESID 133 (G): C 171.229 171.229 172.907 -1.678 RESID 133 (G): CA 42.515 42.515 44.480 -1.965 RESID 133 (G): H 8.298 8.298 8.238 0.060 RESID 134 (Q): N 116.684 116.684 124.560 -7.876 RESID 134 (Q): HA 4.367 4.367 4.628 -0.261 RESID 134 (Q): C 172.815 172.815 174.274 -1.459 RESID 134 (Q): CA 53.804 53.804 53.632 0.172 RESID 134 (Q): CB 24.866 24.866 31.110 -6.244 RESID 134 (Q): H 7.273 7.273 7.835 -0.562 RESID 135 (D): N 118.688 118.688 121.543 -2.855 RESID 135 (D): HA 4.362 4.362 4.653 -0.291 RESID 135 (D): C 174.301 174.301 176.965 -2.664 RESID 135 (D): CA 51.810 51.810 55.006 -3.196 RESID 135 (D): CB 36.904 36.904 43.453 -6.549 RESID 135 (D): H 8.844 8.844 8.829 0.016 RESID 136 (M): N 114.721 114.721 115.506 -0.785 RESID 136 (M): HA 4.035 4.035 4.164 -0.129 RESID 136 (M): C 174.252 174.252 175.965 -1.713 RESID 136 (M): CA 54.461 54.461 56.665 -2.204 RESID 136 (M): CB 29.439 29.439 30.019 -0.580 RESID 136 (M): H 7.585 7.585 7.650 -0.065 RESID 137 (S): N 118.130 118.130 112.372 5.758 RESID 137 (S): HA 4.392 4.392 4.341 0.051 RESID 137 (S): C 174.811 174.811 176.025 -1.214 RESID 137 (S): CA 57.841 57.841 59.489 -1.648 RESID 137 (S): CB 62.369 62.369 63.782 -1.413 RESID 137 (S): H 9.140 9.140 8.798 0.342 RESID 138 (G): N 114.534 114.534 110.389 4.145 RESID 138 (G): C 170.903 170.903 174.418 -3.515 RESID 138 (G): CA 44.197 44.197 45.748 -1.550 RESID 138 (G): H 10.549 10.549 8.925 1.624 RESID 139 (T): N 112.564 112.564 116.588 -4.024 RESID 139 (T): HA 4.538 4.538 4.761 -0.223 RESID 139 (T): C 168.086 168.086 173.443 -5.357 RESID 139 (T): CA 57.132 57.132 61.246 -4.114 RESID 139 (T): CB 68.854 68.854 72.000 -3.146 RESID 139 (T): H 8.504 8.504 7.619 0.885 RESID 140 (L): N 129.971 129.971 121.462 8.509 RESID 140 (L): HA 3.771 3.771 4.035 -0.264 RESID 140 (L): C 172.175 172.175 176.108 -3.933 RESID 140 (L): CA 51.335 51.335 54.076 -2.741 RESID 140 (L): CB 35.872 35.872 41.278 -5.406 RESID 140 (L): H 7.900 7.900 7.789 0.111 RESID 141 (D): N 132.200 132.200 125.481 6.719 RESID 141 (D): HA 4.704 4.704 4.780 -0.076 RESID 141 (D): C 172.137 172.137 175.441 -3.304 RESID 141 (D): CA 51.692 51.692 53.128 -1.436 RESID 141 (D): CB 38.561 38.561 41.307 -2.746 RESID 141 (D): H 9.101 9.101 8.523 0.578 RESID 142 (L): N 122.667 122.667 123.442 -0.775 RESID 142 (L): HA 3.740 3.740 4.057 -0.317 RESID 142 (L): CA 53.747 53.747 55.889 -2.142 RESID 142 (L): CB 39.898 39.898 41.377 -1.480 RESID 142 (L): H 7.799 7.799 8.434 -0.635 RESID 143 (D): N 112.789 112.789 116.950 -4.161 RESID 143 (D): HA 4.916 4.916 4.636 0.280 RESID 143 (D): C 173.547 173.547 175.975 -2.428 RESID 143 (D): CA 51.101 51.101 55.236 -4.135 RESID 143 (D): CB 37.298 37.298 41.653 -4.355 RESID 143 (D): H 8.473 8.473 8.096 0.377 RESID 144 (N): N 120.743 120.743 117.304 3.439 RESID 144 (N): HA 5.079 5.079 4.908 0.171 RESID 144 (N): C 171.278 171.278 173.321 -2.043 RESID 144 (N): CA 49.474 49.474 52.841 -3.367 RESID 144 (N): CB 38.179 38.179 40.189 -2.010 RESID 144 (N): H 7.867 7.867 8.078 -0.211 RESID 145 (I): N 122.844 122.844 119.637 3.207 RESID 145 (I): HA 3.840 3.840 4.060 -0.220 RESID 145 (I): C 172.420 172.420 175.786 -3.366 RESID 145 (I): CA 57.861 57.861 60.165 -2.304 RESID 145 (I): CB 33.407 33.407 37.079 -3.672 RESID 145 (I): H 8.770 8.770 7.869 0.901 RESID 146 (D): N 125.428 125.428 127.030 -1.602 RESID 146 (D): HA 4.653 4.653 4.639 0.014 RESID 146 (D): C 172.931 172.931 175.751 -2.820 RESID 146 (D): CA 53.352 53.352 55.735 -2.383 RESID 146 (D): CB 43.912 43.912 43.681 0.231 RESID 146 (D): H 9.355 9.355 8.808 0.547 RESID 147 (S): N 108.442 108.442 110.979 -2.537 RESID 147 (S): HA 5.054 5.054 5.106 -0.052 RESID 147 (S): C 169.957 169.957 172.541 -2.584 RESID 147 (S): CA 54.584 54.584 57.569 -2.985 RESID 147 (S): CB 62.518 62.518 66.148 -3.630 RESID 147 (S): H 7.927 7.927 7.741 0.186 RESID 148 (I): N 110.150 110.150 114.159 -4.009 RESID 148 (I): HA 5.649 5.649 5.179 0.470 RESID 148 (I): C 171.932 171.932 174.043 -2.111 RESID 148 (I): CA 56.622 56.622 59.468 -2.846 RESID 148 (I): CB 38.713 38.713 41.722 -3.009 RESID 148 (I): H 8.043 8.043 8.809 -0.766 RESID 149 (H): N 118.612 118.612 121.113 -2.501 RESID 149 (H): HA 6.490 6.490 5.266 1.224 RESID 149 (H): C 174.287 174.287 173.863 0.424 RESID 149 (H): CA 51.902 51.902 54.998 -3.096 RESID 149 (H): CB 33.959 33.959 35.001 -1.042 RESID 149 (H): H 9.331 9.331 9.131 0.200 RESID 150 (F): N 117.037 117.037 124.013 -6.976 RESID 150 (F): HA 5.530 5.530 4.592 0.938 RESID 150 (F): C 172.808 172.808 174.133 -1.325 RESID 150 (F): CA 56.503 56.503 57.767 -1.264 RESID 150 (F): CB 39.280 39.280 40.483 -1.203 RESID 150 (F): H 8.788 8.788 8.318 0.470 RESID 151 (M): N 119.781 119.781 125.070 -5.289 RESID 151 (M): HA 4.664 4.664 4.130 0.534 RESID 151 (M): C 170.282 170.282 173.620 -3.338 RESID 151 (M): CA 52.146 52.146 53.150 -1.004 RESID 151 (M): CB 34.947 34.947 35.581 -0.634 RESID 151 (M): H 9.761 9.761 7.921 1.840 RESID 152 (Y): N 117.149 117.149 120.578 -3.429 RESID 152 (Y): HA 4.076 4.076 4.232 -0.156 RESID 152 (Y): C 171.554 171.554 174.535 -2.981 RESID 152 (Y): CA 55.345 55.345 57.874 -2.529 RESID 152 (Y): CB 36.904 36.904 38.269 -1.365 RESID 152 (Y): H 6.275 6.275 7.630 -1.355 RESID 153 (A): N 121.523 121.523 125.586 -4.063 RESID 153 (A): HA 4.163 4.163 4.303 -0.140 RESID 153 (A): C 173.777 173.777 176.143 -2.366 RESID 153 (A): CA 49.185 49.185 52.032 -2.846 RESID 153 (A): CB 19.965 19.965 19.984 -0.019 RESID 153 (A): H 10.019 10.019 8.394 1.625 RESID 154 (N): N 114.643 114.643 116.690 -2.047 RESID 154 (N): HA 5.184 5.184 4.876 0.308 RESID 154 (N): C 173.267 173.267 174.026 -0.759 RESID 154 (N): CA 49.915 49.915 52.890 -2.975 RESID 154 (N): CB 36.713 36.713 39.992 -3.279 RESID 154 (N): H 8.141 8.141 7.894 0.247 RESID 156 (K): N 119.099 119.099 120.889 -1.790 RESID 156 (K): HA 4.738 4.738 4.436 0.302 RESID 156 (K): C 173.965 173.965 175.456 -1.491 RESID 156 (K): CA 53.872 53.872 56.575 -2.704 RESID 156 (K): CB 30.426 30.426 34.163 -3.737 RESID 156 (K): H 8.298 8.298 7.582 0.716 RESID 157 (S): N 115.584 115.584 113.815 1.769 RESID 157 (S): HA 5.055 5.055 4.675 0.380 RESID 157 (S): C 169.925 169.925 173.499 -3.574 RESID 157 (S): CA 55.617 55.617 57.507 -1.890 RESID 157 (S): CB 63.180 63.180 65.986 -2.806 RESID 157 (S): H 8.240 8.240 8.302 -0.062 RESID 158 (G): N 108.219 108.219 110.372 -2.153 RESID 158 (G): C 168.322 168.322 171.809 -3.487 RESID 158 (G): CA 43.565 43.565 45.876 -2.311 RESID 158 (G): H 6.942 6.942 8.659 -1.717 RESID 159 (K): N 116.608 116.608 119.438 -2.830 RESID 159 (K): HA 5.521 5.521 5.593 -0.072 RESID 159 (K): C 172.966 172.966 175.221 -2.255 RESID 159 (K): CA 53.141 53.141 54.930 -1.789 RESID 159 (K): CB 34.705 34.705 36.952 -2.247 RESID 159 (K): H 7.925 7.925 8.751 -0.826 RESID 160 (F): N 121.804 121.804 121.118 0.686 RESID 160 (F): HA 5.525 5.525 5.630 -0.105 RESID 160 (F): C 168.125 168.125 172.615 -4.490 RESID 160 (F): CA 53.315 53.315 55.549 -2.234 RESID 160 (F): CB 39.051 39.051 43.252 -4.201 RESID 160 (F): H 8.834 8.834 9.236 -0.402 RESID 161 (V): N 119.787 119.787 120.183 -0.396 RESID 161 (V): HA 5.378 5.378 5.077 0.301 RESID 161 (V): C 170.736 170.736 173.672 -2.936 RESID 161 (V): CA 56.656 56.656 59.759 -3.103 RESID 161 (V): CB 31.937 31.937 36.194 -4.257 RESID 161 (V): H 9.277 9.277 8.567 0.710 RESID 162 (V): N 121.357 121.357 127.333 -5.976 RESID 162 (V): HA 5.967 5.967 5.452 0.515 RESID 162 (V): C 170.928 170.928 174.302 -3.374 RESID 162 (V): CA 55.686 55.686 60.486 -4.800 RESID 162 (V): CB 33.842 33.842 36.381 -2.539 RESID 162 (V): H 8.453 8.453 8.521 -0.068 RESID 163 (D): N 119.088 119.088 121.262 -2.174 RESID 163 (D): HA 5.579 5.579 4.912 0.667 RESID 163 (D): C 172.563 172.563 174.527 -1.964 RESID 163 (D): CA 49.482 49.482 52.763 -3.280 RESID 163 (D): CB 42.463 42.463 44.745 -2.281 RESID 163 (D): H 9.233 9.233 8.483 0.750 RESID 164 (N): N 117.316 117.316 117.202 0.114 RESID 164 (N): HA 4.649 4.649 4.451 0.198 RESID 164 (N): C 170.940 170.940 174.804 -3.864 RESID 164 (N): CA 52.672 52.672 54.417 -1.746 RESID 164 (N): CB 35.395 35.395 37.742 -2.347 RESID 164 (N): H 9.864 9.864 8.836 1.028 RESID 165 (I): N 118.660 118.660 120.109 -1.449 RESID 165 (I): HA 5.439 5.439 4.561 0.878 RESID 165 (I): C 173.336 173.336 175.380 -2.044 RESID 165 (I): CA 59.155 59.155 62.379 -3.224 RESID 165 (I): CB 35.187 35.187 37.864 -2.677 RESID 165 (I): H 8.716 8.716 8.224 0.492 RESID 166 (K): N 127.896 127.896 124.760 3.136 RESID 166 (K): HA 5.178 5.178 5.179 -0.001 RESID 166 (K): C 170.453 170.453 175.427 -4.974 RESID 166 (K): CA 52.524 52.524 54.078 -1.554 RESID 166 (K): CB 35.246 35.246 36.470 -1.224 RESID 166 (K): H 9.921 9.921 9.161 0.760 RESID 167 (L): N 120.747 120.747 122.771 -2.024 RESID 167 (L): HA 4.836 4.836 4.426 0.410 RESID 167 (L): C 173.703 173.703 175.991 -2.288 RESID 167 (L): CA 50.579 50.579 54.367 -3.788 RESID 167 (L): CB 40.711 40.711 41.797 -1.086 RESID 167 (L): H 8.552 8.552 8.447 0.105 RESID 168 (I): N 116.914 116.914 120.551 -3.637 RESID 168 (I): HA 4.989 4.989 4.592 0.397 RESID 168 (I): C 173.923 173.923 175.606 -1.683 RESID 168 (I): CA 57.376 57.376 59.275 -1.899 RESID 168 (I): CB 38.938 38.938 40.258 -1.320 RESID 168 (I): H 8.523 8.523 8.928 -0.405 RESID 169 (G): N 114.527 114.527 111.984 2.543 RESID 169 (G): C 169.252 169.252 173.638 -4.386 RESID 169 (G): CA 42.925 42.925 45.569 -2.644 RESID 169 (G): H 8.942 8.942 9.053 -0.111 RESID 170 (A): N 123.678 123.678 124.078 -0.400 RESID 170 (A): HA 4.424 4.424 4.556 -0.132 RESID 170 (A): C 174.985 174.985 177.832 -2.847 RESID 170 (A): CA 49.344 49.344 51.632 -2.288 RESID 170 (A): CB 17.087 17.087 19.872 -2.784 RESID 170 (A): H 8.321 8.321 7.962 0.359 RESID 171 (L): N 122.139 122.139 124.129 -1.990 RESID 171 (L): HA 4.405 4.405 4.553 -0.148 RESID 171 (L): C 174.478 174.478 176.150 -1.672 RESID 171 (L): CA 52.634 52.634 53.959 -1.325 RESID 171 (L): CB 40.111 40.111 41.296 -1.185 RESID 171 (L): H 8.182 8.182 8.537 -0.355 N HA C CA CB H RESID 3 (S): 0.659 ----- -0.764 ----- ----- -0.335 RESID 6 (G): 4.736 ----- -2.829 -2.502 ----- 0.382 RESID 7 (E): -1.336 0.475 -1.855 -2.054 -0.720 0.417 RESID 8 (K): -3.893 0.020 -3.790 -3.036 0.392 0.875 RESID 9 (M): 2.552 -0.121 -2.594 -3.338 -5.086 0.676 RESID 10 (L): 7.420 -0.145 -2.335 -2.118 -3.236 0.744 RESID 11 (D): -2.671 -0.099 -3.530 -0.161 -3.352 0.532 RESID 12 (D): 5.844 0.146 1.058 -3.635 -3.484 0.858 RESID 13 (F): 1.665 -0.744 -4.203 2.627 -7.722 2.671 RESID 14 (E): -6.466 1.295 -2.687 -7.360 -3.165 -0.082 RESID 15 (G): 2.342 ----- -3.134 -4.942 ----- -0.234 RESID 16 (V): -0.452 0.132 -1.617 -3.938 -3.031 0.255 RESID 17 (L): 6.959 0.319 -1.422 -1.456 -3.911 0.849 RESID 18 (N): 3.654 0.311 -3.503 -2.508 -1.135 1.228 RESID 19 (W): 0.898 0.143 -2.235 -0.213 -3.281 -0.316 RESID 20 (G): 5.460 ----- -0.961 -3.817 ----- 0.753 RESID 21 (S): -1.254 0.582 -2.665 -1.391 -2.831 1.083 RESID 22 (Y): -3.727 0.354 -3.367 -3.413 -4.331 -0.359 RESID 23 (S): -6.228 -0.455 -4.427 -1.633 -3.613 -0.308 RESID 24 (G): -7.231 ----- -3.929 -2.604 ----- -1.339 RESID 25 (E): -3.026 -0.381 -2.823 -2.131 -6.494 1.759 RESID 26 (G): -6.404 ----- -2.606 -2.982 ----- -0.298 RESID 27 (A): 0.091 0.485 -1.955 -2.035 -2.714 -0.727 RESID 28 (K): -2.534 0.445 -3.973 -3.292 -0.071 0.032 RESID 29 (V): -8.503 1.504 -5.331 -5.331 -1.086 -0.070 RESID 30 (S): 0.162 0.340 -1.802 -3.216 -2.755 0.897 RESID 31 (T): -1.605 0.346 -2.262 -3.800 -1.280 0.262 RESID 32 (K): -3.856 0.076 -3.243 -1.907 -2.607 -0.228 RESID 33 (I): 1.894 0.168 -2.295 -3.198 -5.299 0.291 RESID 34 (V): -1.095 0.138 -1.855 -2.448 -0.692 -0.427 RESID 35 (S): -0.549 -0.153 ----- -1.072 -3.010 -0.196 RESID 36 (G): 2.588 ----- -2.770 -3.471 ----- 0.652 RESID 37 (K): 11.462 -0.589 -1.657 -0.840 -3.047 0.776 RESID 38 (T): -1.213 -0.049 -2.760 -3.375 -0.865 -0.592 RESID 40 (N): 5.219 0.371 -2.182 -2.366 -1.217 2.846 RESID 41 (G): 5.254 ----- -5.493 -3.027 ----- 0.857 RESID 42 (M): -2.603 0.066 -2.927 -3.174 -1.456 -0.852 RESID 43 (E): 0.379 -0.117 -1.560 -3.270 -2.894 0.452 RESID 44 (V): 5.312 -0.491 -1.277 -1.462 -7.216 0.203 RESID 45 (S): -1.003 -0.215 -1.864 -2.599 -3.335 -0.238 RESID 46 (Y): -0.574 0.133 -3.904 -4.511 -5.869 -0.791 RESID 47 (T): -2.092 0.521 -2.262 -4.785 -0.263 0.734 RESID 48 (G): -0.130 ----- -1.308 -0.983 ----- -0.503 RESID 49 (T): -7.437 0.505 -2.585 -1.670 -0.590 1.456 RESID 51 (D): -4.390 0.081 -2.525 -1.905 -3.162 0.289 RESID 52 (G): -1.344 ----- -2.686 -2.094 ----- -0.250 RESID 53 (Y): -1.545 -0.189 -3.561 -4.445 -0.988 -0.668 RESID 54 (W): -5.993 -0.123 -3.816 -3.366 -2.488 -1.392 RESID 55 (G): 1.359 ----- -4.063 -2.087 ----- -0.229 RESID 56 (T): -2.231 1.153 -2.885 -4.678 -1.056 0.811 RESID 57 (V): -5.062 0.691 -4.646 -4.995 -2.438 0.439 RESID 58 (Y): 3.115 0.079 -1.330 -4.396 -6.074 0.092 RESID 59 (S): 1.704 -0.336 -2.812 -1.322 -3.726 -0.046 RESID 60 (L): -2.878 -0.671 -1.924 -2.401 -3.242 -0.323 RESID 61 (P): ----- 0.238 -3.475 -3.065 -2.860 ----- RESID 62 (D): -1.591 0.099 -4.100 -2.909 -0.760 -0.995 RESID 63 (G): 2.143 ----- -2.636 -1.731 ----- -0.283 RESID 64 (D): -3.504 0.262 -1.134 -1.560 -3.919 -0.126 RESID 65 (W): 6.867 0.258 -3.999 -3.191 -3.472 0.819 RESID 66 (S): -3.090 -0.103 ----- -1.094 -1.509 0.462 RESID 70 (K): 0.507 -0.362 -4.357 -4.303 -2.099 0.519 RESID 71 (I): -0.883 0.201 -4.965 -3.476 -2.103 -1.045 RESID 72 (S): 3.355 0.335 -3.220 -4.197 -2.314 0.647 RESID 73 (F): -0.260 0.013 -3.231 -1.906 -3.267 -0.086 RESID 74 (D): -0.249 0.463 -1.738 -3.328 -2.482 0.454 RESID 75 (I): -1.172 0.713 -1.721 -1.812 -1.226 0.640 RESID 76 (K): 1.307 -0.131 -2.108 -0.625 -3.173 0.052 RESID 77 (S): 3.903 0.059 -2.030 -2.979 -2.170 0.690 RESID 78 (V): -4.686 0.018 -0.954 -0.907 -3.783 -0.605 RESID 79 (D): 1.144 0.016 -0.142 -3.282 -3.911 0.603 RESID 80 (G): -5.313 ----- -2.470 -1.682 ----- -0.180 RESID 81 (S): -3.946 0.308 -3.043 -4.106 -1.957 -0.285 RESID 82 (A): 0.358 0.306 -2.445 -1.453 -2.246 0.230 RESID 83 (N): -2.663 0.615 -4.338 -2.207 -0.345 -0.112 RESID 84 (E): 6.575 0.567 -5.439 -2.784 -0.737 -0.364 RESID 85 (I): -3.823 0.075 -2.601 -1.776 0.095 0.066 RESID 86 (R): -2.258 0.099 -3.657 -0.866 -0.975 1.162 RESID 87 (F): 2.738 0.246 ----- -2.793 -3.884 0.092 RESID 88 (M): 8.621 0.178 -3.351 -3.724 -0.231 -0.183 RESID 89 (I): 1.308 -0.506 -3.061 -1.780 -3.234 -0.061 RESID 90 (A): 0.225 0.534 0.340 -3.347 -3.459 -0.431 RESID 91 (E): -2.038 -0.059 -1.830 -1.531 -3.431 0.076 RESID 92 (K): -1.603 -0.037 -1.355 -1.985 -2.889 -0.356 RESID 93 (S): 0.590 -0.629 -0.661 -1.731 -2.646 -0.142 RESID 94 (I): 2.159 0.219 -2.424 -1.933 -2.035 0.303 RESID 95 (N): -2.536 0.253 -2.398 -3.499 -1.879 0.041 RESID 96 (G): -0.372 ----- -3.361 -2.744 ----- -0.156 RESID 97 (V): -2.250 0.026 -1.699 -2.199 -3.490 0.444 RESID 98 (G): 0.419 ----- -3.288 -2.552 ----- 0.160 RESID 99 (D): -4.530 -0.383 -4.233 -3.088 -4.874 0.666 RESID 100 (G): -0.979 ----- -5.496 -6.345 ----- 0.146 RESID 101 (E): -3.031 -0.111 -1.039 0.605 -2.230 0.152 RESID 102 (H): 1.679 0.431 -0.158 -1.842 2.991 1.151 RESID 103 (W): 1.322 -0.545 -1.914 -1.442 -3.046 0.470 RESID 104 (V): -0.731 0.536 -0.269 -2.133 -0.551 0.848 RESID 105 (Y): 0.777 -0.195 -1.264 -0.486 -0.957 0.465 RESID 106 (S): 6.008 -0.136 -2.142 0.226 -4.070 0.390 RESID 107 (I): 1.459 0.321 -1.961 -1.753 -1.756 0.140 RESID 108 (T): 4.289 0.149 -2.995 -2.098 -2.147 0.547 RESID 109 (P): ----- -0.155 -4.364 -2.561 -3.114 ----- RESID 110 (D): 6.275 0.361 -2.426 -2.808 -3.044 0.951 RESID 111 (S): -1.310 -0.235 ----- -0.769 -2.657 0.076 RESID 112 (S): -0.983 0.377 -2.898 -3.720 -1.440 0.168 RESID 113 (W): -1.801 -0.007 -2.505 -1.170 -2.533 -0.197 RESID 114 (K): -2.175 0.101 -2.881 -1.242 -1.500 -0.457 RESID 115 (T): -1.454 0.423 -2.643 -3.131 -2.086 -0.053 RESID 116 (I): 3.401 0.072 -3.742 -3.769 -2.342 0.751 RESID 117 (E): -3.810 0.335 -2.508 -4.760 -0.282 -0.247 RESID 118 (I): 0.589 -0.167 -1.296 -2.502 -3.996 0.641 RESID 119 (P): ----- -0.028 -1.594 -2.265 -3.311 ----- RESID 120 (F): 6.305 0.747 -1.803 -1.686 -2.893 -0.773 RESID 121 (S): -3.865 0.653 -2.228 -3.270 -1.485 0.598 RESID 122 (S): 1.538 0.713 -1.710 -0.836 -1.644 1.258 RESID 123 (F): -1.463 -0.095 -1.891 -0.705 -1.864 0.314 RESID 124 (R): -1.766 0.180 -1.557 -2.079 -2.675 -0.016 RESID 125 (R): 4.750 -1.034 -1.467 -0.685 -3.225 -0.003 RESID 126 (R): -1.151 -0.368 -1.611 0.463 0.698 -0.256 RESID 127 (L): 2.788 0.108 -1.053 -2.063 -0.791 0.742 RESID 128 (D): -1.795 -0.015 -3.434 -1.584 -4.951 0.872 RESID 129 (Y): -2.337 -0.472 -3.893 -0.582 -0.345 -0.798 RESID 130 (Q): -5.458 -0.202 -3.228 -1.990 -1.228 -2.008 RESID 132 (P): ----- 0.034 -1.070 -1.278 -3.153 ----- RESID 133 (G): -4.820 ----- -1.678 -1.965 ----- 0.060 RESID 134 (Q): -7.876 -0.261 -1.459 0.172 -6.244 -0.562 RESID 135 (D): -2.855 -0.291 -2.664 -3.196 -6.549 0.016 RESID 136 (M): -0.785 -0.129 -1.713 -2.204 -0.580 -0.065 RESID 137 (S): 5.758 0.051 -1.214 -1.648 -1.413 0.342 RESID 138 (G): 4.145 ----- -3.515 -1.550 ----- 1.624 RESID 139 (T): -4.024 -0.223 -5.357 -4.114 -3.146 0.885 RESID 140 (L): 8.509 -0.264 -3.933 -2.741 -5.406 0.111 RESID 141 (D): 6.719 -0.076 -3.304 -1.436 -2.746 0.578 RESID 142 (L): -0.775 -0.317 ----- -2.142 -1.480 -0.635 RESID 143 (D): -4.161 0.280 -2.428 -4.135 -4.355 0.377 RESID 144 (N): 3.439 0.171 -2.043 -3.367 -2.010 -0.211 RESID 145 (I): 3.207 -0.220 -3.366 -2.304 -3.672 0.901 RESID 146 (D): -1.602 0.014 -2.820 -2.383 0.231 0.547 RESID 147 (S): -2.537 -0.052 -2.584 -2.985 -3.630 0.186 RESID 148 (I): -4.009 0.470 -2.111 -2.846 -3.009 -0.766 RESID 149 (H): -2.501 1.224 0.424 -3.096 -1.042 0.200 RESID 150 (F): -6.976 0.938 -1.325 -1.264 -1.203 0.470 RESID 151 (M): -5.289 0.534 -3.338 -1.004 -0.634 1.840 RESID 152 (Y): -3.429 -0.156 -2.981 -2.529 -1.365 -1.355 RESID 153 (A): -4.063 -0.140 -2.366 -2.846 -0.019 1.625 RESID 154 (N): -2.047 0.308 -0.759 -2.975 -3.279 0.247 RESID 156 (K): -1.790 0.302 -1.491 -2.704 -3.737 0.716 RESID 157 (S): 1.769 0.380 -3.574 -1.890 -2.806 -0.062 RESID 158 (G): -2.153 ----- -3.487 -2.311 ----- -1.717 RESID 159 (K): -2.830 -0.072 -2.255 -1.789 -2.247 -0.826 RESID 160 (F): 0.686 -0.105 -4.490 -2.234 -4.201 -0.402 RESID 161 (V): -0.396 0.301 -2.936 -3.103 -4.257 0.710 RESID 162 (V): -5.976 0.515 -3.374 -4.800 -2.539 -0.068 RESID 163 (D): -2.174 0.667 -1.964 -3.280 -2.281 0.750 RESID 164 (N): 0.114 0.198 -3.864 -1.746 -2.347 1.028 RESID 165 (I): -1.449 0.878 -2.044 -3.224 -2.677 0.492 RESID 166 (K): 3.136 -0.001 -4.974 -1.554 -1.224 0.760 RESID 167 (L): -2.024 0.410 -2.288 -3.788 -1.086 0.105 RESID 168 (I): -3.637 0.397 -1.683 -1.899 -1.320 -0.405 RESID 169 (G): 2.543 ----- -4.386 -2.644 ----- -0.111 RESID 170 (A): -0.400 -0.132 -2.847 -2.288 -2.784 0.359 RESID 171 (L): -1.990 -0.148 -1.672 -1.325 -1.185 -0.355 DATA CS_STAT_INFO N RMS: 3.756 ppm Count: 157 Average Difference: 0.420 +/- 3.744 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 179 Average Difference: -0.119 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 2.848 ppm Count: 156 Average Difference: 2.575 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 2.780 ppm Count: 160 Average Difference: 2.445 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 2.980 ppm Count: 141 Average Difference: 2.480 +/- 1.658 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 157 Average Difference: -0.193 +/- 0.715 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 124.423 -5.375 RESID 2 (A): HA 4.284 4.284 4.528 -0.244 RESID 2 (A): C 174.144 174.144 178.003 -3.859 RESID 2 (A): CA 48.383 48.383 51.569 -3.186 RESID 2 (A): CB 19.829 19.829 19.439 0.391 RESID 2 (A): H 9.577 9.577 8.037 1.540 RESID 3 (S): N 114.278 114.278 115.760 -1.482 RESID 3 (S): C 173.040 173.040 175.038 -1.998 RESID 3 (S): H 8.152 8.152 8.254 -0.102 RESID 6 (G): N 112.362 112.362 115.388 -3.026 RESID 6 (G): C 170.686 170.686 174.458 -3.772 RESID 6 (G): CA 43.313 43.313 44.610 -1.297 RESID 6 (G): H 8.750 8.750 8.869 -0.119 RESID 7 (E): N 117.722 117.722 120.145 -2.423 RESID 7 (E): HA 5.429 5.429 4.359 1.071 RESID 7 (E): C 172.744 172.744 176.066 -3.322 RESID 7 (E): CA 52.248 52.248 57.205 -4.957 RESID 7 (E): CB 31.170 31.170 29.862 1.308 RESID 7 (E): H 8.078 8.078 7.799 0.279 RESID 8 (K): N 122.832 122.832 122.654 0.178 RESID 8 (K): HA 4.539 4.539 4.595 -0.056 RESID 8 (K): C 171.963 171.963 175.323 -3.360 RESID 8 (K): CA 52.565 52.565 54.964 -2.399 RESID 8 (K): CB 33.185 33.185 34.743 -1.558 RESID 8 (K): H 8.434 8.434 8.512 -0.078 RESID 9 (M): N 128.562 128.562 122.595 5.967 RESID 9 (M): HA 4.536 4.536 4.563 -0.027 RESID 9 (M): C 172.911 172.911 175.787 -2.876 RESID 9 (M): CA 53.012 53.012 56.035 -3.023 RESID 9 (M): CB 28.376 28.376 34.184 -5.808 RESID 9 (M): H 8.984 8.984 8.697 0.287 RESID 10 (L): N 129.881 129.881 120.976 8.905 RESID 10 (L): HA 4.664 4.664 4.502 0.162 RESID 10 (L): C 174.887 174.887 176.178 -1.291 RESID 10 (L): CA 53.213 53.213 55.081 -1.868 RESID 10 (L): CB 40.399 40.399 43.289 -2.890 RESID 10 (L): H 9.751 9.751 8.946 0.805 RESID 11 (D): N 115.516 115.516 119.053 -3.537 RESID 11 (D): HA 4.723 4.723 3.114 1.609 RESID 11 (D): C 170.836 170.836 174.656 -3.820 RESID 11 (D): CA 53.583 53.583 53.149 0.434 RESID 11 (D): CB 40.219 40.219 42.572 -2.353 RESID 11 (D): H 8.110 8.110 7.602 0.508 RESID 12 (D): N 124.144 124.144 121.928 2.216 RESID 12 (D): HA 4.851 4.851 4.817 0.034 RESID 12 (D): C 175.055 175.055 174.899 0.156 RESID 12 (D): CA 50.310 50.310 54.727 -4.417 RESID 12 (D): CB 38.195 38.195 43.311 -5.116 RESID 12 (D): H 8.053 8.053 8.727 -0.674 RESID 13 (F): N 117.584 117.584 114.385 3.199 RESID 13 (F): HA 4.272 4.272 4.731 -0.459 RESID 13 (F): C 171.960 171.960 175.249 -3.289 RESID 13 (F): CA 58.913 58.913 57.924 0.989 RESID 13 (F): CB 32.175 32.175 39.716 -7.541 RESID 13 (F): H 9.327 9.327 8.011 1.316 RESID 14 (E): N 113.122 113.122 120.915 -7.793 RESID 14 (E): HA 5.049 5.049 3.183 1.866 RESID 14 (E): C 175.300 175.300 177.486 -2.186 RESID 14 (E): CA 51.981 51.981 56.920 -4.939 RESID 14 (E): CB 24.994 24.994 29.208 -4.214 RESID 14 (E): H 8.165 8.165 8.364 -0.199 RESID 15 (G): N 110.108 110.108 108.440 1.668 RESID 15 (G): C 171.609 171.609 174.414 -2.805 RESID 15 (G): CA 41.854 41.854 45.375 -3.521 RESID 15 (G): H 8.117 8.117 8.512 -0.395 RESID 16 (V): N 121.792 121.792 116.331 5.461 RESID 16 (V): HA 4.271 4.271 3.642 0.629 RESID 16 (V): C 173.203 173.203 175.317 -2.114 RESID 16 (V): CA 59.283 59.283 62.764 -3.481 RESID 16 (V): CB 30.201 30.201 32.019 -1.818 RESID 16 (V): H 8.190 8.190 7.843 0.347 RESID 17 (L): N 124.682 124.682 125.572 -0.890 RESID 17 (L): HA 4.898 4.898 4.735 0.163 RESID 17 (L): C 174.685 174.685 175.458 -0.773 RESID 17 (L): CA 52.798 52.798 54.865 -2.067 RESID 17 (L): CB 39.136 39.136 43.979 -4.843 RESID 17 (L): H 8.500 8.500 7.954 0.546 RESID 18 (N): N 127.589 127.589 119.179 8.410 RESID 18 (N): HA 5.147 5.147 4.725 0.422 RESID 18 (N): C 171.583 171.583 175.078 -3.495 RESID 18 (N): CA 50.977 50.977 53.200 -2.223 RESID 18 (N): CB 37.143 37.143 39.035 -1.892 RESID 18 (N): H 9.956 9.956 8.681 1.275 RESID 19 (W): N 119.913 119.913 120.524 -0.611 RESID 19 (W): HA 5.058 5.058 4.923 0.135 RESID 19 (W): C 174.918 174.918 177.329 -2.411 RESID 19 (W): CA 55.376 55.376 56.789 -1.413 RESID 19 (W): CB 27.400 27.400 29.897 -2.497 RESID 19 (W): H 7.057 7.057 7.841 -0.784 RESID 20 (G): N 112.934 112.934 110.671 2.263 RESID 20 (G): C 171.436 171.436 173.266 -1.830 RESID 20 (G): CA 40.940 40.940 44.815 -3.875 RESID 20 (G): H 9.622 9.622 8.830 0.792 RESID 21 (S): N 114.752 114.752 115.994 -1.242 RESID 21 (S): HA 5.686 5.686 5.187 0.499 RESID 21 (S): C 170.314 170.314 173.298 -2.984 RESID 21 (S): CA 55.911 55.911 57.435 -1.524 RESID 21 (S): CB 64.070 64.070 67.175 -3.105 RESID 21 (S): H 8.899 8.899 8.255 0.644 RESID 22 (Y): N 118.001 118.001 118.982 -0.981 RESID 22 (Y): HA 5.300 5.300 4.966 0.334 RESID 22 (Y): C 170.760 170.760 173.459 -2.699 RESID 22 (Y): CA 53.650 53.650 57.109 -3.459 RESID 22 (Y): CB 37.824 37.824 40.473 -2.649 RESID 22 (Y): H 8.807 8.807 8.770 0.037 RESID 23 (S): N 109.826 109.826 116.240 -6.414 RESID 23 (S): HA 4.912 4.912 5.475 -0.563 RESID 23 (S): C 169.918 169.918 173.840 -3.922 RESID 23 (S): CA 55.664 55.664 57.329 -1.665 RESID 23 (S): CB 62.361 62.361 66.491 -4.130 RESID 23 (S): H 8.435 8.435 8.661 -0.226 RESID 24 (G): N 103.788 103.788 107.913 -4.125 RESID 24 (G): C 170.240 170.240 173.213 -2.973 RESID 24 (G): CA 42.767 42.767 45.251 -2.484 RESID 24 (G): H 7.339 7.339 8.041 -0.702 RESID 25 (E): N 116.420 116.420 119.488 -3.068 RESID 25 (E): HA 4.109 4.109 4.424 -0.315 RESID 25 (E): C 173.683 173.683 175.982 -2.299 RESID 25 (E): CA 53.687 53.687 56.085 -2.398 RESID 25 (E): CB 25.146 25.146 32.064 -6.918 RESID 25 (E): H 8.962 8.962 7.295 1.667 RESID 26 (G): N 106.660 106.660 112.419 -5.759 RESID 26 (G): C 171.638 171.638 173.036 -1.398 RESID 26 (G): CA 43.173 43.173 46.238 -3.065 RESID 26 (G): H 8.483 8.483 8.703 -0.220 RESID 27 (A): N 123.407 123.407 121.049 2.358 RESID 27 (A): HA 4.647 4.647 4.547 0.100 RESID 27 (A): C 174.232 174.232 175.962 -1.730 RESID 27 (A): CA 49.563 49.563 50.461 -0.898 RESID 27 (A): CB 17.538 17.538 21.450 -3.912 RESID 27 (A): H 7.182 7.182 7.429 -0.247 RESID 28 (K): N 117.590 117.590 119.951 -2.361 RESID 28 (K): HA 4.892 4.892 4.530 0.362 RESID 28 (K): C 171.365 171.365 175.260 -3.895 RESID 28 (K): CA 52.419 52.419 55.705 -3.286 RESID 28 (K): CB 34.544 34.544 33.917 0.627 RESID 28 (K): H 8.650 8.650 8.677 -0.027 RESID 29 (V): N 118.148 118.148 124.806 -6.658 RESID 29 (V): HA 5.241 5.241 3.697 1.544 RESID 29 (V): C 169.809 169.809 175.228 -5.419 RESID 29 (V): CA 57.083 57.083 62.213 -5.130 RESID 29 (V): CB 31.475 31.475 32.769 -1.294 RESID 29 (V): H 8.327 8.327 8.200 0.127 RESID 30 (S): N 120.964 120.964 120.774 0.190 RESID 30 (S): HA 4.993 4.993 4.781 0.212 RESID 30 (S): C 170.354 170.354 172.203 -1.849 RESID 30 (S): CA 54.438 54.438 57.487 -3.049 RESID 30 (S): CB 63.262 63.262 64.692 -1.430 RESID 30 (S): H 8.797 8.797 8.168 0.629 RESID 31 (T): N 112.970 112.970 115.720 -2.750 RESID 31 (T): HA 5.618 5.618 5.328 0.290 RESID 31 (T): C 171.857 171.857 173.305 -1.448 RESID 31 (T): CA 56.212 56.212 60.502 -4.290 RESID 31 (T): CB 69.719 69.719 71.491 -1.772 RESID 31 (T): H 8.384 8.384 8.257 0.127 RESID 32 (K): N 119.710 119.710 123.891 -4.181 RESID 32 (K): HA 4.726 4.726 4.677 0.049 RESID 32 (K): C 171.734 171.734 174.036 -2.302 RESID 32 (K): CA 52.973 52.973 54.235 -1.262 RESID 32 (K): CB 34.094 34.094 34.368 -0.274 RESID 32 (K): H 8.530 8.530 8.749 -0.219 RESID 33 (I): N 124.276 124.276 120.960 3.316 RESID 33 (I): HA 4.974 4.974 4.530 0.444 RESID 33 (I): C 173.578 173.578 176.619 -3.041 RESID 33 (I): CA 57.439 57.439 61.652 -4.213 RESID 33 (I): CB 33.463 33.463 38.311 -4.848 RESID 33 (I): H 8.669 8.669 8.433 0.236 RESID 34 (V): N 121.698 121.698 122.143 -0.445 RESID 34 (V): HA 4.867 4.867 4.683 0.184 RESID 34 (V): C 172.702 172.702 174.457 -1.755 RESID 34 (V): CA 56.659 56.659 59.584 -2.925 RESID 34 (V): CB 33.909 33.909 35.356 -1.447 RESID 34 (V): H 8.463 8.463 8.528 -0.065 RESID 35 (S): N 115.704 115.704 117.806 -2.102 RESID 35 (S): HA 4.590 4.590 4.601 -0.011 RESID 35 (S): CA 58.345 58.345 58.321 0.024 RESID 35 (S): CB 60.619 60.619 63.230 -2.611 RESID 35 (S): H 8.271 8.271 8.444 -0.173 RESID 36 (G): N 113.970 113.970 111.498 2.472 RESID 36 (G): C 170.257 170.257 173.622 -3.365 RESID 36 (G): CA 40.698 40.698 43.915 -3.217 RESID 36 (G): H 9.267 9.267 7.873 1.394 RESID 37 (K): N 129.227 129.227 117.552 11.675 RESID 37 (K): HA 3.355 3.355 3.788 -0.433 RESID 37 (K): C 174.912 174.912 177.120 -2.208 RESID 37 (K): CA 55.555 55.555 57.528 -1.973 RESID 37 (K): CB 29.409 29.409 32.555 -3.146 RESID 37 (K): H 8.484 8.484 7.231 1.253 RESID 38 (T): N 109.924 109.924 110.857 -0.933 RESID 38 (T): HA 4.398 4.398 4.512 -0.114 RESID 38 (T): C 171.818 171.818 174.622 -2.804 RESID 38 (T): CA 57.223 57.223 60.525 -3.302 RESID 38 (T): CB 67.805 67.805 69.910 -2.105 RESID 38 (T): H 7.549 7.549 7.420 0.129 RESID 40 (N): N 129.674 129.674 122.645 7.029 RESID 40 (N): HA 5.523 5.523 5.134 0.389 RESID 40 (N): C 173.717 173.717 175.260 -1.543 RESID 40 (N): CA 50.322 50.322 51.605 -1.284 RESID 40 (N): CB 38.188 38.188 40.563 -2.375 RESID 40 (N): H 10.958 10.958 8.135 2.823 RESID 41 (G): N 111.261 111.261 107.131 4.130 RESID 41 (G): C 166.652 166.652 172.313 -5.661 RESID 41 (G): CA 41.711 41.711 44.085 -2.374 RESID 41 (G): H 9.674 9.674 8.980 0.694 RESID 42 (M): N 119.165 119.165 118.948 0.217 RESID 42 (M): HA 4.849 4.849 5.069 -0.220 RESID 42 (M): C 171.154 171.154 174.036 -2.882 RESID 42 (M): CA 51.503 51.503 54.077 -2.574 RESID 42 (M): CB 33.293 33.293 37.464 -4.171 RESID 42 (M): H 7.550 7.550 8.511 -0.961 RESID 43 (E): N 128.221 128.221 124.757 3.464 RESID 43 (E): HA 4.866 4.866 5.197 -0.331 RESID 43 (E): C 172.612 172.612 174.738 -2.126 RESID 43 (E): CA 51.679 51.679 55.066 -3.387 RESID 43 (E): CB 30.396 30.396 32.491 -2.095 RESID 43 (E): H 9.355 9.355 9.061 0.294 RESID 44 (V): N 131.011 131.011 125.329 5.682 RESID 44 (V): HA 4.362 4.362 5.009 -0.647 RESID 44 (V): C 171.752 171.752 173.486 -1.734 RESID 44 (V): CA 58.335 58.335 59.489 -1.154 RESID 44 (V): CB 28.950 28.950 35.557 -6.607 RESID 44 (V): H 9.002 9.002 8.753 0.249 RESID 45 (S): N 120.764 120.764 123.409 -2.645 RESID 45 (S): HA 4.975 4.975 5.125 -0.150 RESID 45 (S): C 170.500 170.500 172.344 -1.844 RESID 45 (S): CA 53.547 53.547 56.280 -2.733 RESID 45 (S): CB 61.650 61.650 64.921 -3.272 RESID 45 (S): H 8.511 8.511 8.842 -0.331 RESID 46 (Y): N 123.478 123.478 124.071 -0.593 RESID 46 (Y): HA 5.275 5.275 5.182 0.093 RESID 46 (Y): C 171.644 171.644 175.394 -3.750 RESID 46 (Y): CA 52.235 52.235 56.981 -4.746 RESID 46 (Y): CB 37.465 37.465 43.728 -6.263 RESID 46 (Y): H 8.511 8.511 9.293 -0.782 RESID 47 (T): N 118.641 118.641 121.037 -2.396 RESID 47 (T): HA 4.793 4.793 4.492 0.301 RESID 47 (T): C 171.614 171.614 174.115 -2.501 RESID 47 (T): CA 58.267 58.267 62.363 -4.096 RESID 47 (T): CB 68.820 68.820 69.656 -0.836 RESID 47 (T): H 8.935 8.935 8.312 0.623 RESID 48 (G): N 112.467 112.467 112.707 -0.240 RESID 48 (G): C 170.521 170.521 172.395 -1.874 RESID 48 (G): CA 42.076 42.076 43.134 -1.058 RESID 48 (G): H 7.723 7.723 8.216 -0.493 RESID 49 (T): N 106.823 106.823 111.356 -4.533 RESID 49 (T): HA 4.913 4.913 4.519 0.394 RESID 49 (T): C 172.529 172.529 175.390 -2.861 RESID 49 (T): CA 57.385 57.385 58.401 -1.016 RESID 49 (T): CB 69.609 69.609 70.552 -0.943 RESID 49 (T): H 8.019 8.019 6.358 1.661 RESID 51 (D): N 118.095 118.095 120.023 -1.928 RESID 51 (D): HA 5.004 5.004 4.866 0.138 RESID 51 (D): C 172.913 172.913 176.496 -3.583 RESID 51 (D): CA 52.245 52.245 54.015 -1.770 RESID 51 (D): CB 38.770 38.770 43.105 -4.335 RESID 51 (D): H 8.613 8.613 8.214 0.399 RESID 52 (G): N 107.075 107.075 109.177 -2.102 RESID 52 (G): C 169.748 169.748 172.834 -3.086 RESID 52 (G): CA 42.906 42.906 45.191 -2.285 RESID 52 (G): H 7.651 7.651 8.251 -0.600 RESID 53 (Y): N 112.556 112.556 114.389 -1.833 RESID 53 (Y): HA 3.621 3.621 4.135 -0.514 RESID 53 (Y): C 169.219 169.219 173.027 -3.808 RESID 53 (Y): CA 52.106 52.106 56.327 -4.221 RESID 53 (Y): CB 39.030 39.030 39.535 -0.505 RESID 53 (Y): H 6.918 6.918 8.033 -1.115 RESID 54 (W): N 112.748 112.748 119.269 -6.521 RESID 54 (W): HA 5.379 5.379 6.050 -0.671 RESID 54 (W): C 171.085 171.085 175.225 -4.140 RESID 54 (W): CA 52.260 52.260 55.462 -3.202 RESID 54 (W): CB 29.975 29.975 32.719 -2.744 RESID 54 (W): H 6.406 6.406 8.026 -1.620 RESID 55 (G): N 108.552 108.552 107.450 1.102 RESID 55 (G): C 168.023 168.023 171.703 -3.680 RESID 55 (G): CA 43.448 43.448 45.926 -2.478 RESID 55 (G): H 8.689 8.689 9.010 -0.321 RESID 56 (T): N 113.376 113.376 114.840 -1.464 RESID 56 (T): HA 5.868 5.868 4.691 1.177 RESID 56 (T): C 170.376 170.376 172.805 -2.429 RESID 56 (T): CA 57.238 57.238 62.226 -4.988 RESID 56 (T): CB 69.053 69.053 72.243 -3.190 RESID 56 (T): H 9.518 9.518 7.974 1.544 RESID 57 (V): N 123.361 123.361 122.656 0.705 RESID 57 (V): HA 5.453 5.453 4.840 0.613 RESID 57 (V): C 169.082 169.082 173.852 -4.770 RESID 57 (V): CA 56.049 56.049 60.655 -4.606 RESID 57 (V): CB 33.347 33.347 36.061 -2.714 RESID 57 (V): H 8.956 8.956 8.984 -0.028 RESID 58 (Y): N 131.224 131.224 125.382 5.842 RESID 58 (Y): HA 4.576 4.576 4.489 0.087 RESID 58 (Y): C 172.050 172.050 173.014 -0.964 RESID 58 (Y): CA 51.582 51.582 56.656 -5.074 RESID 58 (Y): CB 34.961 34.961 41.748 -6.787 RESID 58 (Y): H 8.641 8.641 9.053 -0.412 RESID 59 (S): N 123.126 123.126 121.315 1.811 RESID 59 (S): HA 4.304 4.304 4.693 -0.389 RESID 59 (S): C 170.891 170.891 173.340 -2.449 RESID 59 (S): CA 55.452 55.452 57.056 -1.604 RESID 59 (S): CB 60.048 60.048 64.024 -3.976 RESID 59 (S): H 8.217 8.217 8.262 -0.045 RESID 60 (L): N 126.809 126.809 126.614 0.195 RESID 60 (L): HA 4.253 4.253 4.558 -0.305 RESID 60 (L): C 173.994 173.994 175.942 -1.948 RESID 60 (L): CA 50.050 50.050 52.909 -2.859 RESID 60 (L): CB 39.357 39.357 41.939 -2.582 RESID 60 (L): H 7.838 7.838 7.978 -0.140 RESID 61 (P): HA 4.573 4.573 4.333 0.240 RESID 61 (P): C 173.514 173.514 176.236 -2.722 RESID 61 (P): CA 61.252 61.252 64.153 -2.901 RESID 61 (P): CB 29.315 29.315 32.181 -2.866 RESID 62 (D): N 115.943 115.943 117.491 -1.548 RESID 62 (D): HA 4.839 4.839 4.896 -0.057 RESID 62 (D): C 172.949 172.949 176.457 -3.508 RESID 62 (D): CA 50.706 50.706 54.003 -3.297 RESID 62 (D): CB 40.031 40.031 44.106 -4.075 RESID 62 (D): H 7.018 7.018 8.012 -0.994 RESID 63 (G): N 112.680 112.680 108.516 4.164 RESID 63 (G): C 170.273 170.273 172.369 -2.096 RESID 63 (G): CA 43.001 43.001 44.762 -1.761 RESID 63 (G): H 8.417 8.417 8.747 -0.330 RESID 64 (D): N 115.221 115.221 118.401 -3.180 RESID 64 (D): HA 5.293 5.293 4.732 0.561 RESID 64 (D): C 174.354 174.354 175.235 -0.881 RESID 64 (D): CA 50.267 50.267 51.898 -1.631 RESID 64 (D): CB 37.340 37.340 41.782 -4.442 RESID 64 (D): H 7.766 7.766 7.682 0.084 RESID 65 (W): N 130.747 130.747 121.780 8.967 RESID 65 (W): HA 5.431 5.431 5.286 0.145 RESID 65 (W): C 173.930 173.930 177.583 -3.653 RESID 65 (W): CA 52.044 52.044 56.576 -4.532 RESID 65 (W): CB 26.607 26.607 30.330 -3.723 RESID 65 (W): H 9.687 9.687 8.671 1.016 RESID 66 (S): N 114.151 114.151 116.997 -2.846 RESID 66 (S): HA 4.041 4.041 4.395 -0.354 RESID 66 (S): CA 59.812 59.812 60.424 -0.612 RESID 66 (S): CB 60.892 60.892 63.118 -2.226 RESID 66 (S): H 8.568 8.568 7.734 0.834 RESID 70 (K): N 117.090 117.090 113.800 3.290 RESID 70 (K): HA 4.398 4.398 4.009 0.389 RESID 70 (K): C 170.030 170.030 174.055 -4.025 RESID 70 (K): CA 50.859 50.859 54.847 -3.988 RESID 70 (K): CB 34.956 34.956 36.222 -1.266 RESID 70 (K): H 8.308 8.308 7.343 0.965 RESID 71 (I): N 118.764 118.764 120.260 -1.496 RESID 71 (I): HA 5.214 5.214 4.114 1.100 RESID 71 (I): C 169.396 169.396 173.736 -4.340 RESID 71 (I): CA 55.333 55.333 60.330 -4.997 RESID 71 (I): CB 39.646 39.646 40.275 -0.629 RESID 71 (I): H 7.816 7.816 7.857 -0.041 RESID 72 (S): N 120.952 120.952 118.407 2.545 RESID 72 (S): HA 5.852 5.852 4.956 0.896 RESID 72 (S): C 170.208 170.208 173.067 -2.859 RESID 72 (S): CA 52.457 52.457 56.088 -3.631 RESID 72 (S): CB 64.125 64.125 65.889 -1.764 RESID 72 (S): H 9.237 9.237 8.137 1.100 RESID 73 (F): N 117.161 117.161 115.700 1.461 RESID 73 (F): HA 5.371 5.371 5.415 -0.044 RESID 73 (F): C 170.381 170.381 173.582 -3.201 RESID 73 (F): CA 53.797 53.797 55.794 -1.997 RESID 73 (F): CB 38.572 38.572 41.483 -2.911 RESID 73 (F): H 8.093 8.093 7.573 0.520 RESID 74 (D): N 120.210 120.210 121.383 -1.173 RESID 74 (D): HA 6.154 6.154 5.501 0.653 RESID 74 (D): C 173.653 173.653 175.138 -1.485 RESID 74 (D): CA 50.896 50.896 53.725 -2.829 RESID 74 (D): CB 41.487 41.487 43.451 -1.964 RESID 74 (D): H 8.993 8.993 8.490 0.503 RESID 75 (I): N 121.051 121.051 126.950 -5.899 RESID 75 (I): HA 6.253 6.253 4.929 1.324 RESID 75 (I): C 171.229 171.229 173.103 -1.874 RESID 75 (I): CA 57.521 57.521 59.633 -2.112 RESID 75 (I): CB 41.521 41.521 41.346 0.175 RESID 75 (I): H 9.681 9.681 8.108 1.573 RESID 76 (K): N 124.693 124.693 126.288 -1.595 RESID 76 (K): HA 4.831 4.831 4.921 -0.090 RESID 76 (K): C 172.283 172.283 174.217 -1.934 RESID 76 (K): CA 53.402 53.402 54.403 -1.001 RESID 76 (K): CB 32.722 32.722 34.908 -2.186 RESID 76 (K): H 8.454 8.454 8.510 -0.056 RESID 77 (S): N 118.916 118.916 114.694 4.222 RESID 77 (S): HA 4.816 4.816 4.766 0.050 RESID 77 (S): C 172.741 172.741 174.221 -1.480 RESID 77 (S): CA 55.341 55.341 59.163 -3.822 RESID 77 (S): CB 61.792 61.792 64.099 -2.307 RESID 77 (S): H 9.236 9.236 8.685 0.551 RESID 78 (V): N 120.723 120.723 122.497 -1.774 RESID 78 (V): HA 4.334 4.334 4.386 -0.052 RESID 78 (V): C 172.941 172.941 173.385 -0.444 RESID 78 (V): CA 59.795 59.795 60.372 -0.577 RESID 78 (V): CB 30.268 30.268 33.366 -3.098 RESID 78 (V): H 8.132 8.132 8.578 -0.446 RESID 79 (D): N 119.240 119.240 119.523 -0.283 RESID 79 (D): HA 4.741 4.741 4.850 -0.109 RESID 79 (D): C 174.199 174.199 177.451 -3.252 RESID 79 (D): CA 51.112 51.112 52.940 -1.828 RESID 79 (D): CB 39.073 39.073 43.868 -4.795 RESID 79 (D): H 8.190 8.190 7.371 0.819 RESID 80 (G): N 108.323 108.323 107.319 1.004 RESID 80 (G): C 171.858 171.858 174.468 -2.610 RESID 80 (G): CA 43.103 43.103 46.293 -3.190 RESID 80 (G): H 8.275 8.275 8.608 -0.333 RESID 81 (S): N 116.291 116.291 114.612 1.679 RESID 81 (S): HA 4.588 4.588 4.286 0.302 RESID 81 (S): C 171.588 171.588 173.742 -2.154 RESID 81 (S): CA 55.552 55.552 59.120 -3.567 RESID 81 (S): CB 61.910 61.910 63.790 -1.880 RESID 81 (S): H 8.201 8.201 7.622 0.579 RESID 82 (A): N 128.019 128.019 124.885 3.134 RESID 82 (A): HA 4.962 4.962 4.633 0.329 RESID 82 (A): C 173.332 173.332 175.861 -2.529 RESID 82 (A): CA 49.079 49.079 51.767 -2.688 RESID 82 (A): CB 16.570 16.570 20.255 -3.685 RESID 82 (A): H 8.613 8.613 8.598 0.015 RESID 83 (N): N 119.651 119.651 117.301 2.350 RESID 83 (N): HA 5.062 5.062 4.772 0.290 RESID 83 (N): C 170.848 170.848 175.305 -4.457 RESID 83 (N): CA 50.760 50.760 53.240 -2.480 RESID 83 (N): CB 38.789 38.789 39.354 -0.565 RESID 83 (N): H 8.153 8.153 8.101 0.052 RESID 84 (E): N 127.150 127.150 119.793 7.357 RESID 84 (E): HA 4.712 4.712 4.488 0.224 RESID 84 (E): C 171.647 171.647 176.067 -4.420 RESID 84 (E): CA 54.772 54.772 57.150 -2.378 RESID 84 (E): CB 28.701 28.701 30.299 -1.598 RESID 84 (E): H 8.122 8.122 8.508 -0.386 RESID 85 (I): N 117.590 117.590 118.296 -0.706 RESID 85 (I): HA 4.633 4.633 4.547 0.086 RESID 85 (I): C 171.902 171.902 173.841 -1.939 RESID 85 (I): CA 58.031 58.031 58.612 -0.581 RESID 85 (I): CB 40.252 40.252 41.651 -1.399 RESID 85 (I): H 8.910 8.910 8.769 0.141 RESID 86 (R): N 116.697 116.697 118.805 -2.108 RESID 86 (R): HA 5.396 5.396 4.616 0.780 RESID 86 (R): C 171.787 171.787 175.000 -3.213 RESID 86 (R): CA 53.115 53.115 53.813 -0.698 RESID 86 (R): CB 32.062 32.062 33.265 -1.203 RESID 86 (R): H 9.149 9.149 8.203 0.946 RESID 87 (F): N 123.607 123.607 120.322 3.285 RESID 87 (F): HA 5.488 5.488 5.385 0.103 RESID 87 (F): CA 53.817 53.817 55.409 -1.592 RESID 87 (F): CB 40.112 40.112 40.500 -0.388 RESID 87 (F): H 9.235 9.235 7.884 1.351 RESID 88 (M): N 129.893 129.893 120.226 9.667 RESID 88 (M): HA 5.836 5.836 5.798 0.038 RESID 88 (M): C 170.768 170.768 174.359 -3.591 RESID 88 (M): CA 51.118 51.118 54.377 -3.259 RESID 88 (M): CB 37.224 37.224 37.515 -0.291 RESID 88 (M): H 8.868 8.868 9.119 -0.251 RESID 89 (I): N 124.630 124.630 123.282 1.348 RESID 89 (I): HA 4.538 4.538 5.039 -0.501 RESID 89 (I): C 171.047 171.047 174.280 -3.233 RESID 89 (I): CA 57.971 57.971 59.941 -1.970 RESID 89 (I): CB 38.920 38.920 41.708 -2.788 RESID 89 (I): H 9.258 9.258 9.306 -0.048 RESID 90 (A): N 128.743 128.743 130.151 -1.408 RESID 90 (A): HA 5.666 5.666 5.317 0.349 RESID 90 (A): C 176.041 176.041 176.287 -0.246 RESID 90 (A): CA 46.821 46.821 50.183 -3.362 RESID 90 (A): CB 18.331 18.331 20.711 -2.380 RESID 90 (A): H 8.749 8.749 9.212 -0.463 RESID 91 (E): N 121.616 121.616 125.189 -3.573 RESID 91 (E): HA 4.718 4.718 4.268 0.450 RESID 91 (E): C 174.217 174.217 176.159 -1.942 RESID 91 (E): CA 53.143 53.143 56.132 -2.989 RESID 91 (E): CB 29.847 29.847 31.637 -1.790 RESID 91 (E): H 8.749 8.749 8.246 0.503 RESID 92 (K): N 117.975 117.975 120.747 -2.772 RESID 92 (K): HA 4.369 4.369 4.256 0.113 RESID 92 (K): C 174.743 174.743 176.067 -1.324 RESID 92 (K): CA 54.360 54.360 56.707 -2.347 RESID 92 (K): CB 30.656 30.656 33.136 -2.480 RESID 92 (K): H 8.014 8.014 8.141 -0.127 RESID 93 (S): N 115.092 115.092 116.958 -1.866 RESID 93 (S): HA 4.215 4.215 4.377 -0.162 RESID 93 (S): C 174.964 174.964 176.486 -1.522 RESID 93 (S): CA 53.874 53.874 57.477 -3.603 RESID 93 (S): CB 61.736 61.736 64.111 -2.375 RESID 93 (S): H 8.083 8.083 8.465 -0.382 RESID 94 (I): N 121.880 121.880 119.447 2.433 RESID 94 (I): HA 4.386 4.386 4.154 0.232 RESID 94 (I): C 174.020 174.020 176.629 -2.609 RESID 94 (I): CA 60.345 60.345 62.725 -2.380 RESID 94 (I): CB 36.001 36.001 38.069 -2.068 RESID 94 (I): H 9.150 9.150 8.577 0.573 RESID 95 (N): N 117.349 117.349 118.721 -1.372 RESID 95 (N): HA 5.055 5.055 4.826 0.229 RESID 95 (N): C 173.659 173.659 175.724 -2.065 RESID 95 (N): CA 49.387 49.387 52.877 -3.490 RESID 95 (N): CB 36.666 36.666 38.750 -2.084 RESID 95 (N): H 8.163 8.163 8.068 0.095 RESID 96 (G): N 106.957 106.957 107.627 -0.670 RESID 96 (G): C 170.704 170.704 173.950 -3.246 RESID 96 (G): CA 43.319 43.319 45.237 -1.918 RESID 96 (G): H 7.530 7.530 7.720 -0.190 RESID 97 (V): N 119.393 119.393 122.550 -3.157 RESID 97 (V): HA 4.354 4.354 4.286 0.068 RESID 97 (V): C 173.622 173.622 176.733 -3.111 RESID 97 (V): CA 59.142 59.142 61.494 -2.352 RESID 97 (V): CB 30.771 30.771 32.141 -1.370 RESID 97 (V): H 7.650 7.650 7.199 0.451 RESID 98 (G): N 115.075 115.075 116.963 -1.888 RESID 98 (G): C 170.065 170.065 173.714 -3.649 RESID 98 (G): CA 42.739 42.739 46.862 -4.123 RESID 98 (G): H 8.712 8.712 8.936 -0.224 RESID 99 (D): N 119.064 119.064 125.403 -6.339 RESID 99 (D): HA 4.675 4.675 4.900 -0.225 RESID 99 (D): C 172.502 172.502 176.577 -4.075 RESID 99 (D): CA 50.581 50.581 53.474 -2.893 RESID 99 (D): CB 39.195 39.195 42.361 -3.166 RESID 99 (D): H 8.746 8.746 8.253 0.493 RESID 100 (G): N 109.333 109.333 109.447 -0.114 RESID 100 (G): C 167.638 167.638 173.139 -5.501 RESID 100 (G): CA 40.109 40.109 46.208 -6.099 RESID 100 (G): H 8.285 8.285 7.698 0.587 RESID 101 (E): N 120.835 120.835 122.832 -1.997 RESID 101 (E): HA 4.727 4.727 4.773 -0.046 RESID 101 (E): C 173.652 173.652 174.621 -0.969 RESID 101 (E): CA 55.449 55.449 54.548 0.901 RESID 101 (E): CB 31.014 31.014 32.580 -1.566 RESID 101 (E): H 8.339 8.339 8.022 0.317 RESID 102 (H): N 126.597 126.597 126.123 0.474 RESID 102 (H): HA 5.406 5.406 5.027 0.379 RESID 102 (H): C 174.479 174.479 174.856 -0.377 RESID 102 (H): CA 52.912 52.912 55.513 -2.601 RESID 102 (H): CB 33.756 33.756 30.592 3.164 RESID 102 (H): H 10.029 10.029 8.190 1.839 RESID 103 (W): N 125.616 125.616 124.872 0.744 RESID 103 (W): HA 5.031 5.031 5.530 -0.499 RESID 103 (W): C 173.236 173.236 175.227 -1.991 RESID 103 (W): CA 54.833 54.833 56.210 -1.377 RESID 103 (W): CB 29.190 29.190 32.261 -3.071 RESID 103 (W): H 9.242 9.242 8.949 0.293 RESID 104 (V): N 114.086 114.086 118.125 -4.039 RESID 104 (V): HA 6.133 6.133 5.304 0.829 RESID 104 (V): C 173.194 173.194 174.522 -1.328 RESID 104 (V): CA 57.329 57.329 60.200 -2.871 RESID 104 (V): CB 35.443 35.443 34.551 0.892 RESID 104 (V): H 10.273 10.273 9.457 0.816 RESID 105 (Y): N 123.278 123.278 126.924 -3.646 RESID 105 (Y): HA 4.660 4.660 4.880 -0.220 RESID 105 (Y): C 172.030 172.030 175.935 -3.905 RESID 105 (Y): CA 56.722 56.722 57.779 -1.056 RESID 105 (Y): CB 40.973 40.973 41.335 -0.362 RESID 105 (Y): H 9.219 9.219 9.192 0.027 RESID 106 (S): N 123.619 123.619 117.085 6.534 RESID 106 (S): HA 5.226 5.226 5.302 -0.076 RESID 106 (S): C 170.291 170.291 173.178 -2.887 RESID 106 (S): CA 56.800 56.800 57.506 -0.706 RESID 106 (S): CB 61.265 61.265 64.626 -3.361 RESID 106 (S): H 7.768 7.768 8.696 -0.928 RESID 107 (I): N 120.192 120.192 121.517 -1.325 RESID 107 (I): HA 4.759 4.759 4.672 0.087 RESID 107 (I): C 171.471 171.471 173.059 -1.588 RESID 107 (I): CA 57.011 57.011 59.598 -2.587 RESID 107 (I): CB 39.759 39.759 41.784 -2.025 RESID 107 (I): H 8.942 8.942 8.804 0.138 RESID 108 (T): N 118.723 118.723 113.089 5.634 RESID 108 (T): HA 5.017 5.017 4.869 0.148 RESID 108 (T): C 170.359 170.359 172.927 -2.568 RESID 108 (T): CA 56.686 56.686 58.237 -1.552 RESID 108 (T): CB 67.488 67.488 69.971 -2.483 RESID 108 (T): H 8.718 8.718 8.144 0.574 RESID 109 (P): HA 4.410 4.410 4.662 -0.252 RESID 109 (P): C 171.443 171.443 176.051 -4.608 RESID 109 (P): CA 59.824 59.824 62.398 -2.574 RESID 109 (P): CB 29.978 29.978 33.227 -3.248 RESID 110 (D): N 122.785 122.785 121.376 1.409 RESID 110 (D): HA 5.148 5.148 4.887 0.261 RESID 110 (D): C 174.113 174.113 177.391 -3.278 RESID 110 (D): CA 50.056 50.056 53.506 -3.450 RESID 110 (D): CB 40.689 40.689 43.542 -2.853 RESID 110 (D): H 9.061 9.061 8.603 0.458 RESID 111 (S): N 112.595 112.595 113.964 -1.369 RESID 111 (S): HA 4.432 4.432 4.326 0.106 RESID 111 (S): CA 58.333 58.333 60.083 -1.750 RESID 111 (S): CB 61.046 61.046 63.697 -2.651 RESID 111 (S): H 8.435 8.435 8.576 -0.141 RESID 112 (S): N 116.615 116.615 115.000 1.615 RESID 112 (S): HA 4.862 4.862 4.570 0.292 RESID 112 (S): C 170.519 170.519 173.430 -2.911 RESID 112 (S): CA 54.017 54.017 56.514 -2.497 RESID 112 (S): CB 62.948 62.948 65.462 -2.514 RESID 112 (S): H 8.035 8.035 7.410 0.625 RESID 113 (W): N 120.576 120.576 121.755 -1.179 RESID 113 (W): HA 4.554 4.554 4.585 -0.031 RESID 113 (W): C 174.599 174.599 176.653 -2.054 RESID 113 (W): CA 56.882 56.882 58.722 -1.840 RESID 113 (W): CB 27.360 27.360 29.709 -2.349 RESID 113 (W): H 8.318 8.318 8.353 -0.035 RESID 114 (K): N 123.372 123.372 125.444 -2.072 RESID 114 (K): HA 4.894 4.894 4.581 0.313 RESID 114 (K): C 172.772 172.772 174.980 -2.208 RESID 114 (K): CA 52.948 52.948 56.104 -3.156 RESID 114 (K): CB 34.250 34.250 35.170 -0.920 RESID 114 (K): H 8.782 8.782 9.320 -0.538 RESID 115 (T): N 120.929 120.929 122.788 -1.859 RESID 115 (T): HA 5.226 5.226 4.672 0.554 RESID 115 (T): C 171.778 171.778 174.342 -2.564 RESID 115 (T): CA 59.671 59.671 61.991 -2.320 RESID 115 (T): CB 66.938 66.938 68.389 -1.451 RESID 115 (T): H 8.689 8.689 8.367 0.322 RESID 116 (I): N 131.929 131.929 129.045 2.884 RESID 116 (I): HA 4.184 4.184 4.016 0.168 RESID 116 (I): C 171.012 171.012 175.254 -4.242 RESID 116 (I): CA 56.357 56.357 59.340 -2.983 RESID 116 (I): CB 34.331 34.331 35.818 -1.486 RESID 116 (I): H 9.470 9.470 8.840 0.630 RESID 117 (E): N 124.514 124.514 127.364 -2.850 RESID 117 (E): HA 4.870 4.870 4.654 0.216 RESID 117 (E): C 173.332 173.332 175.780 -2.448 RESID 117 (E): CA 51.798 51.798 55.731 -3.933 RESID 117 (E): CB 29.693 29.693 30.146 -0.453 RESID 117 (E): H 8.089 8.089 8.102 -0.013 RESID 118 (I): N 125.005 125.005 123.317 1.688 RESID 118 (I): HA 4.423 4.423 4.573 -0.150 RESID 118 (I): C 171.765 171.765 173.284 -1.519 RESID 118 (I): CA 55.640 55.640 58.292 -2.652 RESID 118 (I): CB 37.429 37.429 41.373 -3.944 RESID 118 (I): H 9.322 9.322 8.633 0.689 RESID 119 (P): HA 4.837 4.837 4.355 0.482 RESID 119 (P): C 176.780 176.780 177.608 -0.828 RESID 119 (P): CA 59.404 59.404 61.935 -2.531 RESID 119 (P): CB 29.065 29.065 32.504 -3.439 RESID 120 (F): N 124.627 124.627 116.554 8.073 RESID 120 (F): HA 4.994 4.994 4.724 0.270 RESID 120 (F): C 175.402 175.402 176.765 -1.363 RESID 120 (F): CA 59.272 59.272 58.870 0.402 RESID 120 (F): CB 35.245 35.245 38.073 -2.828 RESID 120 (F): H 8.160 8.160 8.623 -0.463 RESID 121 (S): N 110.551 110.551 111.223 -0.672 RESID 121 (S): HA 4.647 4.647 4.277 0.370 RESID 121 (S): C 173.187 173.187 175.067 -1.880 RESID 121 (S): CA 57.359 57.359 58.443 -1.084 RESID 121 (S): CB 60.639 60.639 63.650 -3.011 RESID 121 (S): H 8.367 8.367 8.030 0.337 RESID 122 (S): N 117.166 117.166 117.997 -0.831 RESID 122 (S): HA 4.946 4.946 4.459 0.487 RESID 122 (S): C 172.296 172.296 173.278 -0.982 RESID 122 (S): CA 57.525 57.525 60.052 -2.527 RESID 122 (S): CB 61.716 61.716 63.703 -1.987 RESID 122 (S): H 8.537 8.537 7.760 0.777 RESID 123 (F): N 119.840 119.840 114.138 5.702 RESID 123 (F): HA 4.647 4.647 4.719 -0.072 RESID 123 (F): C 173.527 173.527 173.250 0.277 RESID 123 (F): CA 58.778 58.778 55.962 2.816 RESID 123 (F): CB 38.547 38.547 40.312 -1.765 RESID 123 (F): H 7.807 7.807 7.152 0.655 RESID 124 (R): N 120.098 120.098 120.087 0.011 RESID 124 (R): HA 5.341 5.341 4.917 0.424 RESID 124 (R): C 172.631 172.631 175.318 -2.687 RESID 124 (R): CA 51.325 51.325 54.418 -3.093 RESID 124 (R): CB 30.721 30.721 33.522 -2.801 RESID 124 (R): H 9.297 9.297 9.055 0.242 RESID 125 (R): N 126.739 126.739 121.105 5.634 RESID 125 (R): HA 2.962 2.962 4.190 -1.228 RESID 125 (R): C 174.319 174.319 176.080 -1.761 RESID 125 (R): CA 55.036 55.036 55.437 -0.401 RESID 125 (R): CB 27.348 27.348 30.641 -3.293 RESID 125 (R): H 8.611 8.611 8.213 0.398 RESID 126 (R): N 126.556 126.556 125.742 0.814 RESID 126 (R): HA 3.964 3.964 4.523 -0.559 RESID 126 (R): C 174.021 174.021 174.762 -0.741 RESID 126 (R): CA 55.538 55.538 55.181 0.357 RESID 126 (R): CB 29.739 29.739 31.914 -2.175 RESID 126 (R): H 7.917 7.917 8.505 -0.588 RESID 127 (L): N 124.550 124.550 119.549 5.001 RESID 127 (L): HA 4.654 4.654 5.036 -0.382 RESID 127 (L): C 175.775 175.775 176.388 -0.613 RESID 127 (L): CA 53.208 53.208 54.894 -1.685 RESID 127 (L): CB 41.378 41.378 42.591 -1.213 RESID 127 (L): H 8.817 8.817 8.450 0.367 RESID 128 (D): N 116.209 116.209 121.501 -5.292 RESID 128 (D): HA 4.549 4.549 4.482 0.067 RESID 128 (D): C 172.491 172.491 174.731 -2.240 RESID 128 (D): CA 52.492 52.492 55.727 -3.235 RESID 128 (D): CB 36.582 36.582 40.915 -4.333 RESID 128 (D): H 9.072 9.072 8.546 0.526 RESID 129 (Y): N 119.329 119.329 116.232 3.097 RESID 129 (Y): HA 4.353 4.353 4.805 -0.452 RESID 129 (Y): C 169.992 169.992 173.417 -3.425 RESID 129 (Y): CA 56.345 56.345 56.125 0.220 RESID 129 (Y): CB 38.447 38.447 40.572 -2.125 RESID 129 (Y): H 7.002 7.002 7.466 -0.464 RESID 130 (Q): N 121.469 121.469 122.749 -1.280 RESID 130 (Q): HA 3.909 3.909 4.040 -0.131 RESID 130 (Q): C 170.223 170.223 173.336 -3.113 RESID 130 (Q): CA 49.789 49.789 52.856 -3.067 RESID 130 (Q): CB 29.625 29.625 30.534 -0.909 RESID 130 (Q): H 6.288 6.288 8.077 -1.789 RESID 132 (P): HA 4.410 4.410 4.331 0.079 RESID 132 (P): C 175.720 175.720 176.447 -0.727 RESID 132 (P): CA 62.073 62.073 63.693 -1.620 RESID 132 (P): CB 29.115 29.115 32.319 -3.204 RESID 133 (G): N 104.558 104.558 109.059 -4.501 RESID 133 (G): C 171.229 171.229 173.009 -1.780 RESID 133 (G): CA 42.515 42.515 44.458 -1.942 RESID 133 (G): H 8.298 8.298 8.127 0.171 RESID 134 (Q): N 116.684 116.684 125.002 -8.318 RESID 134 (Q): HA 4.367 4.367 4.844 -0.477 RESID 134 (Q): C 172.815 172.815 174.491 -1.676 RESID 134 (Q): CA 53.804 53.804 52.873 0.931 RESID 134 (Q): CB 24.866 24.866 30.711 -5.845 RESID 134 (Q): H 7.273 7.273 8.174 -0.901 RESID 135 (D): N 118.688 118.688 120.343 -1.655 RESID 135 (D): HA 4.362 4.362 4.625 -0.263 RESID 135 (D): C 174.301 174.301 175.028 -0.727 RESID 135 (D): CA 51.810 51.810 54.416 -2.606 RESID 135 (D): CB 36.904 36.904 42.335 -5.431 RESID 135 (D): H 8.844 8.844 8.520 0.324 RESID 136 (M): N 114.721 114.721 124.924 -10.203 RESID 136 (M): HA 4.035 4.035 4.690 -0.655 RESID 136 (M): C 174.252 174.252 176.154 -1.902 RESID 136 (M): CA 54.461 54.461 54.513 -0.052 RESID 136 (M): CB 29.439 29.439 32.282 -2.843 RESID 136 (M): H 7.585 7.585 8.567 -0.982 RESID 137 (S): N 118.130 118.130 115.905 2.225 RESID 137 (S): HA 4.392 4.392 4.523 -0.131 RESID 137 (S): C 174.811 174.811 175.986 -1.175 RESID 137 (S): CA 57.841 57.841 58.819 -0.978 RESID 137 (S): CB 62.369 62.369 64.195 -1.826 RESID 137 (S): H 9.140 9.140 9.326 -0.186 RESID 138 (G): N 114.534 114.534 110.993 3.541 RESID 138 (G): C 170.903 170.903 173.892 -2.989 RESID 138 (G): CA 44.197 44.197 45.556 -1.359 RESID 138 (G): H 10.549 10.549 8.313 2.236 RESID 139 (T): N 112.564 112.564 112.759 -0.195 RESID 139 (T): HA 4.538 4.538 4.537 0.001 RESID 139 (T): C 168.086 168.086 173.406 -5.320 RESID 139 (T): CA 57.132 57.132 60.100 -2.968 RESID 139 (T): CB 68.854 68.854 71.928 -3.074 RESID 139 (T): H 8.504 8.504 7.582 0.921 RESID 140 (L): N 129.971 129.971 125.139 4.832 RESID 140 (L): HA 3.771 3.771 3.799 -0.028 RESID 140 (L): C 172.175 172.175 175.946 -3.771 RESID 140 (L): CA 51.335 51.335 54.307 -2.972 RESID 140 (L): CB 35.872 35.872 41.157 -5.285 RESID 140 (L): H 7.900 7.900 7.914 -0.014 RESID 141 (D): N 132.200 132.200 130.174 2.026 RESID 141 (D): HA 4.704 4.704 4.712 -0.008 RESID 141 (D): C 172.137 172.137 175.210 -3.073 RESID 141 (D): CA 51.692 51.692 53.006 -1.314 RESID 141 (D): CB 38.561 38.561 40.872 -2.311 RESID 141 (D): H 9.101 9.101 9.232 -0.131 RESID 142 (L): N 122.667 122.667 123.349 -0.682 RESID 142 (L): HA 3.740 3.740 3.780 -0.040 RESID 142 (L): CA 53.747 53.747 54.473 -0.726 RESID 142 (L): CB 39.898 39.898 39.888 0.010 RESID 142 (L): H 7.799 7.799 8.199 -0.400 RESID 143 (D): N 112.789 112.789 114.995 -2.206 RESID 143 (D): HA 4.916 4.916 4.418 0.498 RESID 143 (D): C 173.547 173.547 175.784 -2.237 RESID 143 (D): CA 51.101 51.101 54.810 -3.709 RESID 143 (D): CB 37.298 37.298 41.102 -3.804 RESID 143 (D): H 8.473 8.473 8.029 0.444 RESID 144 (N): N 120.743 120.743 117.297 3.446 RESID 144 (N): HA 5.079 5.079 4.889 0.190 RESID 144 (N): C 171.278 171.278 173.165 -1.887 RESID 144 (N): CA 49.474 49.474 52.675 -3.201 RESID 144 (N): CB 38.179 38.179 39.949 -1.770 RESID 144 (N): H 7.867 7.867 7.786 0.081 RESID 145 (I): N 122.844 122.844 119.832 3.012 RESID 145 (I): HA 3.840 3.840 4.178 -0.338 RESID 145 (I): C 172.420 172.420 174.645 -2.225 RESID 145 (I): CA 57.861 57.861 59.583 -1.722 RESID 145 (I): CB 33.407 33.407 38.564 -5.157 RESID 145 (I): H 8.770 8.770 7.919 0.851 RESID 146 (D): N 125.428 125.428 124.213 1.215 RESID 146 (D): HA 4.653 4.653 4.700 -0.047 RESID 146 (D): C 172.931 172.931 175.624 -2.693 RESID 146 (D): CA 53.352 53.352 55.187 -1.835 RESID 146 (D): CB 43.912 43.912 43.944 -0.032 RESID 146 (D): H 9.355 9.355 8.854 0.501 RESID 147 (S): N 108.442 108.442 112.098 -3.656 RESID 147 (S): HA 5.054 5.054 5.125 -0.071 RESID 147 (S): C 169.957 169.957 172.487 -2.530 RESID 147 (S): CA 54.584 54.584 57.730 -3.147 RESID 147 (S): CB 62.518 62.518 66.366 -3.848 RESID 147 (S): H 7.927 7.927 8.200 -0.273 RESID 148 (I): N 110.150 110.150 114.105 -3.955 RESID 148 (I): HA 5.649 5.649 5.270 0.379 RESID 148 (I): C 171.932 171.932 173.838 -1.906 RESID 148 (I): CA 56.622 56.622 59.081 -2.459 RESID 148 (I): CB 38.713 38.713 42.038 -3.325 RESID 148 (I): H 8.043 8.043 9.010 -0.967 RESID 149 (H): N 118.612 118.612 119.230 -0.618 RESID 149 (H): HA 6.490 6.490 5.689 0.801 RESID 149 (H): C 174.287 174.287 173.801 0.486 RESID 149 (H): CA 51.902 51.902 54.992 -3.090 RESID 149 (H): CB 33.959 33.959 35.165 -1.206 RESID 149 (H): H 9.331 9.331 9.257 0.074 RESID 150 (F): N 117.037 117.037 123.502 -6.465 RESID 150 (F): HA 5.530 5.530 5.355 0.175 RESID 150 (F): C 172.808 172.808 173.072 -0.264 RESID 150 (F): CA 56.503 56.503 56.431 0.072 RESID 150 (F): CB 39.280 39.280 42.298 -3.018 RESID 150 (F): H 8.788 8.788 9.189 -0.401 RESID 151 (M): N 119.781 119.781 123.897 -4.116 RESID 151 (M): HA 4.664 4.664 4.762 -0.098 RESID 151 (M): C 170.282 170.282 174.539 -4.257 RESID 151 (M): CA 52.146 52.146 53.476 -1.330 RESID 151 (M): CB 34.947 34.947 37.796 -2.849 RESID 151 (M): H 9.761 9.761 8.690 1.071 RESID 152 (Y): N 117.149 117.149 118.355 -1.206 RESID 152 (Y): HA 4.076 4.076 4.049 0.027 RESID 152 (Y): C 171.554 171.554 174.205 -2.651 RESID 152 (Y): CA 55.345 55.345 57.930 -2.585 RESID 152 (Y): CB 36.904 36.904 37.538 -0.634 RESID 152 (Y): H 6.275 6.275 8.224 -1.949 RESID 153 (A): N 121.523 121.523 126.555 -5.032 RESID 153 (A): HA 4.163 4.163 4.438 -0.275 RESID 153 (A): C 173.777 173.777 175.277 -1.500 RESID 153 (A): CA 49.185 49.185 52.055 -2.870 RESID 153 (A): CB 19.965 19.965 20.418 -0.453 RESID 153 (A): H 10.019 10.019 8.425 1.594 RESID 154 (N): N 114.643 114.643 115.068 -0.425 RESID 154 (N): HA 5.184 5.184 4.899 0.285 RESID 154 (N): C 173.267 173.267 173.677 -0.410 RESID 154 (N): CA 49.915 49.915 52.733 -2.818 RESID 154 (N): CB 36.713 36.713 40.605 -3.892 RESID 154 (N): H 8.141 8.141 7.875 0.266 RESID 156 (K): N 119.099 119.099 121.284 -2.185 RESID 156 (K): HA 4.738 4.738 4.389 0.349 RESID 156 (K): C 173.965 173.965 176.852 -2.887 RESID 156 (K): CA 53.872 53.872 56.225 -2.353 RESID 156 (K): CB 30.426 30.426 33.258 -2.832 RESID 156 (K): H 8.298 8.298 8.049 0.249 RESID 157 (S): N 115.584 115.584 114.674 0.910 RESID 157 (S): HA 5.055 5.055 4.580 0.475 RESID 157 (S): C 169.925 169.925 174.800 -4.875 RESID 157 (S): CA 55.617 55.617 59.207 -3.590 RESID 157 (S): CB 63.180 63.180 64.015 -0.835 RESID 157 (S): H 8.240 8.240 8.387 -0.147 RESID 158 (G): N 108.219 108.219 106.313 1.906 RESID 158 (G): C 168.322 168.322 171.371 -3.049 RESID 158 (G): CA 43.565 43.565 45.228 -1.663 RESID 158 (G): H 6.942 6.942 8.529 -1.587 RESID 159 (K): N 116.608 116.608 119.405 -2.797 RESID 159 (K): HA 5.521 5.521 5.164 0.357 RESID 159 (K): C 172.966 172.966 174.689 -1.723 RESID 159 (K): CA 53.141 53.141 54.270 -1.129 RESID 159 (K): CB 34.705 34.705 36.359 -1.654 RESID 159 (K): H 7.925 7.925 7.361 0.564 RESID 160 (F): N 121.804 121.804 120.287 1.517 RESID 160 (F): HA 5.525 5.525 5.239 0.286 RESID 160 (F): C 168.125 168.125 173.850 -5.725 RESID 160 (F): CA 53.315 53.315 56.334 -3.019 RESID 160 (F): CB 39.051 39.051 43.415 -4.364 RESID 160 (F): H 8.834 8.834 9.177 -0.343 RESID 161 (V): N 119.787 119.787 116.289 3.498 RESID 161 (V): HA 5.378 5.378 5.111 0.267 RESID 161 (V): C 170.736 170.736 173.694 -2.958 RESID 161 (V): CA 56.656 56.656 60.166 -3.510 RESID 161 (V): CB 31.937 31.937 34.666 -2.729 RESID 161 (V): H 9.277 9.277 9.097 0.180 RESID 162 (V): N 121.357 121.357 123.499 -2.142 RESID 162 (V): HA 5.967 5.967 5.129 0.838 RESID 162 (V): C 170.928 170.928 173.624 -2.696 RESID 162 (V): CA 55.686 55.686 59.961 -4.275 RESID 162 (V): CB 33.842 33.842 35.363 -1.521 RESID 162 (V): H 8.453 8.453 7.717 0.736 RESID 163 (D): N 119.088 119.088 124.392 -5.304 RESID 163 (D): HA 5.579 5.579 4.993 0.586 RESID 163 (D): C 172.563 172.563 174.435 -1.872 RESID 163 (D): CA 49.482 49.482 53.630 -4.149 RESID 163 (D): CB 42.463 42.463 44.773 -2.310 RESID 163 (D): H 9.233 9.233 8.086 1.147 RESID 164 (N): N 117.316 117.316 116.894 0.422 RESID 164 (N): HA 4.649 4.649 4.483 0.166 RESID 164 (N): C 170.940 170.940 173.791 -2.851 RESID 164 (N): CA 52.672 52.672 53.979 -1.307 RESID 164 (N): CB 35.395 35.395 37.996 -2.601 RESID 164 (N): H 9.864 9.864 9.174 0.690 RESID 165 (I): N 118.660 118.660 118.820 -0.160 RESID 165 (I): HA 5.439 5.439 4.354 1.085 RESID 165 (I): C 173.336 173.336 174.890 -1.554 RESID 165 (I): CA 59.155 59.155 61.783 -2.628 RESID 165 (I): CB 35.187 35.187 37.341 -2.154 RESID 165 (I): H 8.716 8.716 7.989 0.727 RESID 166 (K): N 127.896 127.896 125.940 1.956 RESID 166 (K): HA 5.178 5.178 5.123 0.055 RESID 166 (K): C 170.453 170.453 175.317 -4.864 RESID 166 (K): CA 52.524 52.524 53.689 -1.165 RESID 166 (K): CB 35.246 35.246 36.043 -0.797 RESID 166 (K): H 9.921 9.921 8.988 0.933 RESID 167 (L): N 120.747 120.747 124.454 -3.707 RESID 167 (L): HA 4.836 4.836 4.679 0.157 RESID 167 (L): C 173.703 173.703 176.397 -2.694 RESID 167 (L): CA 50.579 50.579 54.056 -3.477 RESID 167 (L): CB 40.711 40.711 42.987 -2.276 RESID 167 (L): H 8.552 8.552 8.783 -0.231 RESID 168 (I): N 116.914 116.914 122.812 -5.898 RESID 168 (I): HA 4.989 4.989 4.268 0.721 RESID 168 (I): C 173.923 173.923 177.426 -3.503 RESID 168 (I): CA 57.376 57.376 59.574 -2.198 RESID 168 (I): CB 38.938 38.938 36.228 2.710 RESID 168 (I): H 8.523 8.523 8.593 -0.070 RESID 169 (G): N 114.527 114.527 116.124 -1.597 RESID 169 (G): C 169.252 169.252 173.707 -4.455 RESID 169 (G): CA 42.925 42.925 46.124 -3.199 RESID 169 (G): H 8.942 8.942 9.528 -0.586 RESID 170 (A): N 123.678 123.678 121.181 2.497 RESID 170 (A): HA 4.424 4.424 4.684 -0.260 RESID 170 (A): C 174.985 174.985 176.067 -1.082 RESID 170 (A): CA 49.344 49.344 51.138 -1.794 RESID 170 (A): CB 17.087 17.087 21.634 -4.547 RESID 170 (A): H 8.321 8.321 7.442 0.879 RESID 171 (L): N 122.139 122.139 123.687 -1.548 RESID 171 (L): HA 4.405 4.405 4.621 -0.216 RESID 171 (L): C 174.478 174.478 175.697 -1.219 RESID 171 (L): CA 52.634 52.634 53.949 -1.315 RESID 171 (L): CB 40.111 40.111 40.951 -0.840 RESID 171 (L): H 8.182 8.182 8.671 -0.489 N HA C CA CB H RESID 3 (S): -1.482 ----- -1.998 ----- ----- -0.102 RESID 6 (G): -3.026 ----- -3.772 -1.297 ----- -0.119 RESID 7 (E): -2.423 1.071 -3.322 -4.957 1.308 0.279 RESID 8 (K): 0.178 -0.056 -3.360 -2.399 -1.558 -0.078 RESID 9 (M): 5.967 -0.027 -2.876 -3.023 -5.808 0.287 RESID 10 (L): 8.905 0.162 -1.291 -1.868 -2.890 0.805 RESID 11 (D): -3.537 1.609 -3.820 0.434 -2.353 0.508 RESID 12 (D): 2.216 0.034 0.156 -4.417 -5.116 -0.674 RESID 13 (F): 3.199 -0.459 -3.289 0.989 -7.541 1.316 RESID 14 (E): -7.793 1.866 -2.186 -4.939 -4.214 -0.199 RESID 15 (G): 1.668 ----- -2.805 -3.521 ----- -0.395 RESID 16 (V): 5.461 0.629 -2.114 -3.481 -1.818 0.347 RESID 17 (L): -0.890 0.163 -0.773 -2.067 -4.843 0.546 RESID 18 (N): 8.410 0.422 -3.495 -2.223 -1.892 1.275 RESID 19 (W): -0.611 0.135 -2.411 -1.413 -2.497 -0.784 RESID 20 (G): 2.263 ----- -1.830 -3.875 ----- 0.792 RESID 21 (S): -1.242 0.499 -2.984 -1.524 -3.105 0.644 RESID 22 (Y): -0.981 0.334 -2.699 -3.459 -2.649 0.037 RESID 23 (S): -6.414 -0.563 -3.922 -1.665 -4.130 -0.226 RESID 24 (G): -4.125 ----- -2.973 -2.484 ----- -0.702 RESID 25 (E): -3.068 -0.315 -2.299 -2.398 -6.918 1.667 RESID 26 (G): -5.759 ----- -1.398 -3.065 ----- -0.220 RESID 27 (A): 2.358 0.100 -1.730 -0.898 -3.912 -0.247 RESID 28 (K): -2.361 0.362 -3.895 -3.286 0.627 -0.027 RESID 29 (V): -6.658 1.544 -5.419 -5.130 -1.294 0.127 RESID 30 (S): 0.190 0.212 -1.849 -3.049 -1.430 0.629 RESID 31 (T): -2.750 0.290 -1.448 -4.290 -1.772 0.127 RESID 32 (K): -4.181 0.049 -2.302 -1.262 -0.274 -0.219 RESID 33 (I): 3.316 0.444 -3.041 -4.213 -4.848 0.236 RESID 34 (V): -0.445 0.184 -1.755 -2.925 -1.447 -0.065 RESID 35 (S): -2.102 -0.011 ----- 0.024 -2.611 -0.173 RESID 36 (G): 2.472 ----- -3.365 -3.217 ----- 1.394 RESID 37 (K): 11.675 -0.433 -2.208 -1.973 -3.146 1.253 RESID 38 (T): -0.933 -0.114 -2.804 -3.302 -2.105 0.129 RESID 40 (N): 7.029 0.389 -1.543 -1.284 -2.375 2.823 RESID 41 (G): 4.130 ----- -5.661 -2.374 ----- 0.694 RESID 42 (M): 0.217 -0.220 -2.882 -2.574 -4.171 -0.961 RESID 43 (E): 3.464 -0.331 -2.126 -3.387 -2.095 0.294 RESID 44 (V): 5.682 -0.647 -1.734 -1.154 -6.607 0.249 RESID 45 (S): -2.645 -0.150 -1.844 -2.733 -3.272 -0.331 RESID 46 (Y): -0.593 0.093 -3.750 -4.746 -6.263 -0.782 RESID 47 (T): -2.396 0.301 -2.501 -4.096 -0.836 0.623 RESID 48 (G): -0.240 ----- -1.874 -1.058 ----- -0.493 RESID 49 (T): -4.533 0.394 -2.861 -1.016 -0.943 1.661 RESID 51 (D): -1.928 0.138 -3.583 -1.770 -4.335 0.399 RESID 52 (G): -2.102 ----- -3.086 -2.285 ----- -0.600 RESID 53 (Y): -1.833 -0.514 -3.808 -4.221 -0.505 -1.115 RESID 54 (W): -6.521 -0.671 -4.140 -3.202 -2.744 -1.620 RESID 55 (G): 1.102 ----- -3.680 -2.478 ----- -0.321 RESID 56 (T): -1.464 1.177 -2.429 -4.988 -3.190 1.544 RESID 57 (V): 0.705 0.613 -4.770 -4.606 -2.714 -0.028 RESID 58 (Y): 5.842 0.087 -0.964 -5.074 -6.787 -0.412 RESID 59 (S): 1.811 -0.389 -2.449 -1.604 -3.976 -0.045 RESID 60 (L): 0.195 -0.305 -1.948 -2.859 -2.582 -0.140 RESID 61 (P): ----- 0.240 -2.722 -2.901 -2.866 ----- RESID 62 (D): -1.548 -0.057 -3.508 -3.297 -4.075 -0.994 RESID 63 (G): 4.164 ----- -2.096 -1.761 ----- -0.330 RESID 64 (D): -3.180 0.561 -0.881 -1.631 -4.442 0.084 RESID 65 (W): 8.967 0.145 -3.653 -4.532 -3.723 1.016 RESID 66 (S): -2.846 -0.354 ----- -0.612 -2.226 0.834 RESID 70 (K): 3.290 0.389 -4.025 -3.988 -1.266 0.965 RESID 71 (I): -1.496 1.100 -4.340 -4.997 -0.629 -0.041 RESID 72 (S): 2.545 0.896 -2.859 -3.631 -1.764 1.100 RESID 73 (F): 1.461 -0.044 -3.201 -1.997 -2.911 0.520 RESID 74 (D): -1.173 0.653 -1.485 -2.829 -1.964 0.503 RESID 75 (I): -5.899 1.324 -1.874 -2.112 0.175 1.573 RESID 76 (K): -1.595 -0.090 -1.934 -1.001 -2.186 -0.056 RESID 77 (S): 4.222 0.050 -1.480 -3.822 -2.307 0.551 RESID 78 (V): -1.774 -0.052 -0.444 -0.577 -3.098 -0.446 RESID 79 (D): -0.283 -0.109 -3.252 -1.828 -4.795 0.819 RESID 80 (G): 1.004 ----- -2.610 -3.190 ----- -0.333 RESID 81 (S): 1.679 0.302 -2.154 -3.567 -1.880 0.579 RESID 82 (A): 3.134 0.329 -2.529 -2.688 -3.685 0.015 RESID 83 (N): 2.350 0.290 -4.457 -2.480 -0.565 0.052 RESID 84 (E): 7.357 0.224 -4.420 -2.378 -1.598 -0.386 RESID 85 (I): -0.706 0.086 -1.939 -0.581 -1.399 0.141 RESID 86 (R): -2.108 0.780 -3.213 -0.698 -1.203 0.946 RESID 87 (F): 3.285 0.103 ----- -1.592 -0.388 1.351 RESID 88 (M): 9.667 0.038 -3.591 -3.259 -0.291 -0.251 RESID 89 (I): 1.348 -0.501 -3.233 -1.970 -2.788 -0.048 RESID 90 (A): -1.408 0.349 -0.246 -3.362 -2.380 -0.463 RESID 91 (E): -3.573 0.450 -1.942 -2.989 -1.790 0.503 RESID 92 (K): -2.772 0.113 -1.324 -2.347 -2.480 -0.127 RESID 93 (S): -1.866 -0.162 -1.522 -3.603 -2.375 -0.382 RESID 94 (I): 2.433 0.232 -2.609 -2.380 -2.068 0.573 RESID 95 (N): -1.372 0.229 -2.065 -3.490 -2.084 0.095 RESID 96 (G): -0.670 ----- -3.246 -1.918 ----- -0.190 RESID 97 (V): -3.157 0.068 -3.111 -2.352 -1.370 0.451 RESID 98 (G): -1.888 ----- -3.649 -4.123 ----- -0.224 RESID 99 (D): -6.339 -0.225 -4.075 -2.893 -3.166 0.493 RESID 100 (G): -0.114 ----- -5.501 -6.099 ----- 0.587 RESID 101 (E): -1.997 -0.046 -0.969 0.901 -1.566 0.317 RESID 102 (H): 0.474 0.379 -0.377 -2.601 3.164 1.839 RESID 103 (W): 0.744 -0.499 -1.991 -1.377 -3.071 0.293 RESID 104 (V): -4.039 0.829 -1.328 -2.871 0.892 0.816 RESID 105 (Y): -3.646 -0.220 -3.905 -1.056 -0.362 0.027 RESID 106 (S): 6.534 -0.076 -2.887 -0.706 -3.361 -0.928 RESID 107 (I): -1.325 0.087 -1.588 -2.587 -2.025 0.138 RESID 108 (T): 5.634 0.148 -2.568 -1.552 -2.483 0.574 RESID 109 (P): ----- -0.252 -4.608 -2.574 -3.248 ----- RESID 110 (D): 1.409 0.261 -3.278 -3.450 -2.853 0.458 RESID 111 (S): -1.369 0.106 ----- -1.750 -2.651 -0.141 RESID 112 (S): 1.615 0.292 -2.911 -2.497 -2.514 0.625 RESID 113 (W): -1.179 -0.031 -2.054 -1.840 -2.349 -0.035 RESID 114 (K): -2.072 0.313 -2.208 -3.156 -0.920 -0.538 RESID 115 (T): -1.859 0.554 -2.564 -2.320 -1.451 0.322 RESID 116 (I): 2.884 0.168 -4.242 -2.983 -1.486 0.630 RESID 117 (E): -2.850 0.216 -2.448 -3.933 -0.453 -0.013 RESID 118 (I): 1.688 -0.150 -1.519 -2.652 -3.944 0.689 RESID 119 (P): ----- 0.482 -0.828 -2.531 -3.439 ----- RESID 120 (F): 8.073 0.270 -1.363 0.402 -2.828 -0.463 RESID 121 (S): -0.672 0.370 -1.880 -1.084 -3.011 0.337 RESID 122 (S): -0.831 0.487 -0.982 -2.527 -1.987 0.777 RESID 123 (F): 5.702 -0.072 0.277 2.816 -1.765 0.655 RESID 124 (R): 0.011 0.424 -2.687 -3.093 -2.801 0.242 RESID 125 (R): 5.634 -1.228 -1.761 -0.401 -3.293 0.398 RESID 126 (R): 0.814 -0.559 -0.741 0.357 -2.175 -0.588 RESID 127 (L): 5.001 -0.382 -0.613 -1.685 -1.213 0.367 RESID 128 (D): -5.292 0.067 -2.240 -3.235 -4.333 0.526 RESID 129 (Y): 3.097 -0.452 -3.425 0.220 -2.125 -0.464 RESID 130 (Q): -1.280 -0.131 -3.113 -3.067 -0.909 -1.789 RESID 132 (P): ----- 0.079 -0.727 -1.620 -3.204 ----- RESID 133 (G): -4.501 ----- -1.780 -1.942 ----- 0.171 RESID 134 (Q): -8.318 -0.477 -1.676 0.931 -5.845 -0.901 RESID 135 (D): -1.655 -0.263 -0.727 -2.606 -5.431 0.324 RESID 136 (M): -10.203 -0.655 -1.902 -0.052 -2.843 -0.982 RESID 137 (S): 2.225 -0.131 -1.175 -0.978 -1.826 -0.186 RESID 138 (G): 3.541 ----- -2.989 -1.359 ----- 2.236 RESID 139 (T): -0.195 0.001 -5.320 -2.968 -3.074 0.921 RESID 140 (L): 4.832 -0.028 -3.771 -2.972 -5.285 -0.014 RESID 141 (D): 2.026 -0.008 -3.073 -1.314 -2.311 -0.131 RESID 142 (L): -0.682 -0.040 ----- -0.726 0.010 -0.400 RESID 143 (D): -2.206 0.498 -2.237 -3.709 -3.804 0.444 RESID 144 (N): 3.446 0.190 -1.887 -3.201 -1.770 0.081 RESID 145 (I): 3.012 -0.338 -2.225 -1.722 -5.157 0.851 RESID 146 (D): 1.215 -0.047 -2.693 -1.835 -0.032 0.501 RESID 147 (S): -3.656 -0.071 -2.530 -3.147 -3.848 -0.273 RESID 148 (I): -3.955 0.379 -1.906 -2.459 -3.325 -0.967 RESID 149 (H): -0.618 0.801 0.486 -3.090 -1.206 0.074 RESID 150 (F): -6.465 0.175 -0.264 0.072 -3.018 -0.401 RESID 151 (M): -4.116 -0.098 -4.257 -1.330 -2.849 1.071 RESID 152 (Y): -1.206 0.027 -2.651 -2.585 -0.634 -1.949 RESID 153 (A): -5.032 -0.275 -1.500 -2.870 -0.453 1.594 RESID 154 (N): -0.425 0.285 -0.410 -2.818 -3.892 0.266 RESID 156 (K): -2.185 0.349 -2.887 -2.353 -2.832 0.249 RESID 157 (S): 0.910 0.475 -4.875 -3.590 -0.835 -0.147 RESID 158 (G): 1.906 ----- -3.049 -1.663 ----- -1.587 RESID 159 (K): -2.797 0.357 -1.723 -1.129 -1.654 0.564 RESID 160 (F): 1.517 0.286 -5.725 -3.019 -4.364 -0.343 RESID 161 (V): 3.498 0.267 -2.958 -3.510 -2.729 0.180 RESID 162 (V): -2.142 0.838 -2.696 -4.275 -1.521 0.736 RESID 163 (D): -5.304 0.586 -1.872 -4.149 -2.310 1.147 RESID 164 (N): 0.422 0.166 -2.851 -1.307 -2.601 0.690 RESID 165 (I): -0.160 1.085 -1.554 -2.628 -2.154 0.727 RESID 166 (K): 1.956 0.055 -4.864 -1.165 -0.797 0.933 RESID 167 (L): -3.707 0.157 -2.694 -3.477 -2.276 -0.231 RESID 168 (I): -5.898 0.721 -3.503 -2.198 2.710 -0.070 RESID 169 (G): -1.597 ----- -4.455 -3.199 ----- -0.586 RESID 170 (A): 2.497 -0.260 -1.082 -1.794 -4.547 0.879 RESID 171 (L): -1.548 -0.216 -1.219 -1.315 -0.840 -0.489 DATA CS_STAT_INFO N RMS: 3.800 ppm Count: 157 Average Difference: 0.099 +/- 3.811 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 179 Average Difference: -0.153 +/- 0.472 ppm DATA CS_STAT_INFO C RMS: 2.824 ppm Count: 156 Average Difference: 2.538 +/- 1.242 ppm DATA CS_STAT_INFO CA RMS: 2.775 ppm Count: 160 Average Difference: 2.402 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 3.017 ppm Count: 141 Average Difference: 2.468 +/- 1.742 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 157 Average Difference: -0.195 +/- 0.740 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 119.048 119.048 125.486 -6.438 RESID 2 (A): HA 4.284 4.284 4.790 -0.506 RESID 2 (A): C 174.144 174.144 177.734 -3.590 RESID 2 (A): CA 48.383 48.383 51.327 -2.944 RESID 2 (A): CB 19.829 19.829 19.817 0.012 RESID 2 (A): H 9.577 9.577 8.311 1.266 RESID 3 (S): N 114.278 114.278 117.532 -3.254 RESID 3 (S): C 173.040 173.040 174.360 -1.320 RESID 3 (S): H 8.152 8.152 8.423 -0.271 RESID 6 (G): N 112.362 112.362 110.763 1.599 RESID 6 (G): C 170.686 170.686 173.556 -2.870 RESID 6 (G): CA 43.313 43.313 44.925 -1.612 RESID 6 (G): H 8.750 8.750 8.857 -0.107 RESID 7 (E): N 117.722 117.722 122.182 -4.460 RESID 7 (E): HA 5.429 5.429 5.422 0.007 RESID 7 (E): C 172.744 172.744 175.630 -2.886 RESID 7 (E): CA 52.248 52.248 54.056 -1.808 RESID 7 (E): CB 31.170 31.170 32.836 -1.666 RESID 7 (E): H 8.078 8.078 8.050 0.028 RESID 8 (K): N 122.832 122.832 118.971 3.861 RESID 8 (K): HA 4.539 4.539 4.628 -0.089 RESID 8 (K): C 171.963 171.963 174.698 -2.735 RESID 8 (K): CA 52.565 52.565 54.183 -1.618 RESID 8 (K): CB 33.185 33.185 34.462 -1.277 RESID 8 (K): H 8.434 8.434 8.702 -0.268 RESID 9 (M): N 128.562 128.562 123.651 4.911 RESID 9 (M): HA 4.536 4.536 4.391 0.145 RESID 9 (M): C 172.911 172.911 175.291 -2.380 RESID 9 (M): CA 53.012 53.012 54.926 -1.914 RESID 9 (M): CB 28.376 28.376 33.124 -4.748 RESID 9 (M): H 8.984 8.984 8.626 0.358 RESID 10 (L): N 129.881 129.881 127.078 2.803 RESID 10 (L): HA 4.664 4.664 4.615 0.049 RESID 10 (L): C 174.887 174.887 175.993 -1.106 RESID 10 (L): CA 53.213 53.213 55.630 -2.417 RESID 10 (L): CB 40.399 40.399 43.767 -3.368 RESID 10 (L): H 9.751 9.751 8.867 0.884 RESID 11 (D): N 115.516 115.516 115.058 0.458 RESID 11 (D): HA 4.723 4.723 4.771 -0.048 RESID 11 (D): C 170.836 170.836 173.938 -3.102 RESID 11 (D): CA 53.583 53.583 53.814 -0.231 RESID 11 (D): CB 40.219 40.219 43.737 -3.518 RESID 11 (D): H 8.110 8.110 7.471 0.639 RESID 12 (D): N 124.144 124.144 123.107 1.037 RESID 12 (D): HA 4.851 4.851 4.715 0.136 RESID 12 (D): C 175.055 175.055 176.176 -1.121 RESID 12 (D): CA 50.310 50.310 52.517 -2.207 RESID 12 (D): CB 38.195 38.195 41.280 -3.085 RESID 12 (D): H 8.053 8.053 8.524 -0.471 RESID 13 (F): N 117.584 117.584 115.749 1.835 RESID 13 (F): HA 4.272 4.272 4.226 0.046 RESID 13 (F): C 171.960 171.960 175.459 -3.499 RESID 13 (F): CA 58.913 58.913 59.235 -0.322 RESID 13 (F): CB 32.175 32.175 36.554 -4.379 RESID 13 (F): H 9.327 9.327 7.985 1.342 RESID 14 (E): N 113.122 113.122 117.465 -4.343 RESID 14 (E): HA 5.049 5.049 4.609 0.440 RESID 14 (E): C 175.300 175.300 177.029 -1.729 RESID 14 (E): CA 51.981 51.981 56.707 -4.726 RESID 14 (E): CB 24.994 24.994 30.018 -5.024 RESID 14 (E): H 8.165 8.165 8.550 -0.385 RESID 15 (G): N 110.108 110.108 107.942 2.166 RESID 15 (G): C 171.609 171.609 172.904 -1.295 RESID 15 (G): CA 41.854 41.854 44.956 -3.102 RESID 15 (G): H 8.117 8.117 7.661 0.456 RESID 16 (V): N 121.792 121.792 121.512 0.280 RESID 16 (V): HA 4.271 4.271 4.219 0.052 RESID 16 (V): C 173.203 173.203 176.063 -2.860 RESID 16 (V): CA 59.283 59.283 62.445 -3.162 RESID 16 (V): CB 30.201 30.201 31.846 -1.645 RESID 16 (V): H 8.190 8.190 8.156 0.034 RESID 17 (L): N 124.682 124.682 126.502 -1.820 RESID 17 (L): HA 4.898 4.898 4.734 0.164 RESID 17 (L): C 174.685 174.685 177.155 -2.470 RESID 17 (L): CA 52.798 52.798 55.310 -2.512 RESID 17 (L): CB 39.136 39.136 43.461 -4.325 RESID 17 (L): H 8.500 8.500 8.493 0.007 RESID 18 (N): N 127.589 127.589 118.801 8.788 RESID 18 (N): HA 5.147 5.147 4.808 0.339 RESID 18 (N): C 171.583 171.583 174.736 -3.153 RESID 18 (N): CA 50.977 50.977 52.650 -1.673 RESID 18 (N): CB 37.143 37.143 39.136 -1.993 RESID 18 (N): H 9.956 9.956 8.735 1.221 RESID 19 (W): N 119.913 119.913 121.221 -1.308 RESID 19 (W): HA 5.058 5.058 5.142 -0.084 RESID 19 (W): C 174.918 174.918 177.557 -2.639 RESID 19 (W): CA 55.376 55.376 56.721 -1.345 RESID 19 (W): CB 27.400 27.400 30.252 -2.852 RESID 19 (W): H 7.057 7.057 7.820 -0.763 RESID 20 (G): N 112.934 112.934 109.835 3.099 RESID 20 (G): C 171.436 171.436 172.526 -1.090 RESID 20 (G): CA 40.940 40.940 44.764 -3.824 RESID 20 (G): H 9.622 9.622 9.113 0.509 RESID 21 (S): N 114.752 114.752 116.141 -1.389 RESID 21 (S): HA 5.686 5.686 5.440 0.246 RESID 21 (S): C 170.314 170.314 173.364 -3.050 RESID 21 (S): CA 55.911 55.911 57.234 -1.323 RESID 21 (S): CB 64.070 64.070 67.120 -3.050 RESID 21 (S): H 8.899 8.899 8.359 0.540 RESID 22 (Y): N 118.001 118.001 119.981 -1.980 RESID 22 (Y): HA 5.300 5.300 4.951 0.349 RESID 22 (Y): C 170.760 170.760 172.870 -2.110 RESID 22 (Y): CA 53.650 53.650 57.310 -3.660 RESID 22 (Y): CB 37.824 37.824 40.918 -3.094 RESID 22 (Y): H 8.807 8.807 8.624 0.183 RESID 23 (S): N 109.826 109.826 115.619 -5.793 RESID 23 (S): HA 4.912 4.912 4.798 0.114 RESID 23 (S): C 169.918 169.918 173.850 -3.932 RESID 23 (S): CA 55.664 55.664 57.654 -1.990 RESID 23 (S): CB 62.361 62.361 65.893 -3.532 RESID 23 (S): H 8.435 8.435 8.490 -0.055 RESID 24 (G): N 103.788 103.788 108.918 -5.130 RESID 24 (G): C 170.240 170.240 174.871 -4.631 RESID 24 (G): CA 42.767 42.767 45.157 -2.390 RESID 24 (G): H 7.339 7.339 7.490 -0.151 RESID 25 (E): N 116.420 116.420 121.613 -5.193 RESID 25 (E): HA 4.109 4.109 4.698 -0.589 RESID 25 (E): C 173.683 173.683 176.357 -2.674 RESID 25 (E): CA 53.687 53.687 55.594 -1.907 RESID 25 (E): CB 25.146 25.146 29.646 -4.500 RESID 25 (E): H 8.962 8.962 7.652 1.310 RESID 26 (G): N 106.660 106.660 112.180 -5.520 RESID 26 (G): C 171.638 171.638 174.331 -2.693 RESID 26 (G): CA 43.173 43.173 45.976 -2.803 RESID 26 (G): H 8.483 8.483 8.822 -0.339 RESID 27 (A): N 123.407 123.407 123.087 0.320 RESID 27 (A): HA 4.647 4.647 4.312 0.335 RESID 27 (A): C 174.232 174.232 175.706 -1.474 RESID 27 (A): CA 49.563 49.563 51.643 -2.080 RESID 27 (A): CB 17.538 17.538 20.786 -3.248 RESID 27 (A): H 7.182 7.182 7.619 -0.437 RESID 28 (K): N 117.590 117.590 122.073 -4.483 RESID 28 (K): HA 4.892 4.892 4.547 0.345 RESID 28 (K): C 171.365 171.365 175.400 -4.035 RESID 28 (K): CA 52.419 52.419 55.989 -3.570 RESID 28 (K): CB 34.544 34.544 34.870 -0.326 RESID 28 (K): H 8.650 8.650 8.843 -0.193 RESID 29 (V): N 118.148 118.148 125.752 -7.604 RESID 29 (V): HA 5.241 5.241 4.472 0.769 RESID 29 (V): C 169.809 169.809 175.280 -5.471 RESID 29 (V): CA 57.083 57.083 63.274 -6.191 RESID 29 (V): CB 31.475 31.475 32.445 -0.970 RESID 29 (V): H 8.327 8.327 8.419 -0.092 RESID 30 (S): N 120.964 120.964 120.323 0.641 RESID 30 (S): HA 4.993 4.993 4.838 0.155 RESID 30 (S): C 170.354 170.354 172.350 -1.996 RESID 30 (S): CA 54.438 54.438 57.930 -3.492 RESID 30 (S): CB 63.262 63.262 66.286 -3.024 RESID 30 (S): H 8.797 8.797 8.416 0.381 RESID 31 (T): N 112.970 112.970 115.194 -2.224 RESID 31 (T): HA 5.618 5.618 5.414 0.204 RESID 31 (T): C 171.857 171.857 174.331 -2.474 RESID 31 (T): CA 56.212 56.212 60.024 -3.812 RESID 31 (T): CB 69.719 69.719 70.907 -1.188 RESID 31 (T): H 8.384 8.384 8.216 0.168 RESID 32 (K): N 119.710 119.710 122.862 -3.152 RESID 32 (K): HA 4.726 4.726 4.619 0.107 RESID 32 (K): C 171.734 171.734 174.955 -3.221 RESID 32 (K): CA 52.973 52.973 54.800 -1.827 RESID 32 (K): CB 34.094 34.094 36.256 -2.162 RESID 32 (K): H 8.530 8.530 8.718 -0.188 RESID 33 (I): N 124.276 124.276 123.152 1.124 RESID 33 (I): HA 4.974 4.974 4.501 0.473 RESID 33 (I): C 173.578 173.578 176.148 -2.570 RESID 33 (I): CA 57.439 57.439 60.228 -2.789 RESID 33 (I): CB 33.463 33.463 37.066 -3.603 RESID 33 (I): H 8.669 8.669 8.451 0.218 RESID 34 (V): N 121.698 121.698 124.234 -2.536 RESID 34 (V): HA 4.867 4.867 4.709 0.158 RESID 34 (V): C 172.702 172.702 175.078 -2.376 RESID 34 (V): CA 56.659 56.659 59.537 -2.878 RESID 34 (V): CB 33.909 33.909 33.996 -0.087 RESID 34 (V): H 8.463 8.463 8.606 -0.143 RESID 35 (S): N 115.704 115.704 115.501 0.203 RESID 35 (S): HA 4.590 4.590 4.448 0.142 RESID 35 (S): CA 58.345 58.345 59.230 -0.885 RESID 35 (S): CB 60.619 60.619 63.365 -2.746 RESID 35 (S): H 8.271 8.271 8.363 -0.092 RESID 36 (G): N 113.970 113.970 111.130 2.840 RESID 36 (G): C 170.257 170.257 173.188 -2.931 RESID 36 (G): CA 40.698 40.698 44.118 -3.420 RESID 36 (G): H 9.267 9.267 7.921 1.346 RESID 37 (K): N 129.227 129.227 118.940 10.287 RESID 37 (K): HA 3.355 3.355 4.266 -0.911 RESID 37 (K): C 174.912 174.912 176.661 -1.749 RESID 37 (K): CA 55.555 55.555 57.886 -2.331 RESID 37 (K): CB 29.409 29.409 33.263 -3.854 RESID 37 (K): H 8.484 8.484 8.876 -0.392 RESID 38 (T): N 109.924 109.924 111.672 -1.748 RESID 38 (T): HA 4.398 4.398 4.527 -0.129 RESID 38 (T): C 171.818 171.818 173.764 -1.946 RESID 38 (T): CA 57.223 57.223 61.249 -4.026 RESID 38 (T): CB 67.805 67.805 70.367 -2.562 RESID 38 (T): H 7.549 7.549 8.134 -0.585 RESID 40 (N): N 129.674 129.674 122.493 7.181 RESID 40 (N): HA 5.523 5.523 4.840 0.683 RESID 40 (N): C 173.717 173.717 175.309 -1.592 RESID 40 (N): CA 50.322 50.322 52.522 -2.200 RESID 40 (N): CB 38.188 38.188 40.605 -2.417 RESID 40 (N): H 10.958 10.958 8.847 2.111 RESID 41 (G): N 111.261 111.261 106.015 5.246 RESID 41 (G): C 166.652 166.652 172.046 -5.394 RESID 41 (G): CA 41.711 41.711 43.550 -1.839 RESID 41 (G): H 9.674 9.674 8.739 0.935 RESID 42 (M): N 119.165 119.165 119.587 -0.422 RESID 42 (M): HA 4.849 4.849 5.150 -0.301 RESID 42 (M): C 171.154 171.154 173.325 -2.171 RESID 42 (M): CA 51.503 51.503 53.955 -2.452 RESID 42 (M): CB 33.293 33.293 36.111 -2.818 RESID 42 (M): H 7.550 7.550 8.569 -1.019 RESID 43 (E): N 128.221 128.221 125.457 2.764 RESID 43 (E): HA 4.866 4.866 5.284 -0.418 RESID 43 (E): C 172.612 172.612 174.140 -1.528 RESID 43 (E): CA 51.679 51.679 54.022 -2.343 RESID 43 (E): CB 30.396 30.396 33.746 -3.350 RESID 43 (E): H 9.355 9.355 9.041 0.314 RESID 44 (V): N 131.011 131.011 121.001 10.010 RESID 44 (V): HA 4.362 4.362 5.135 -0.773 RESID 44 (V): C 171.752 171.752 173.628 -1.876 RESID 44 (V): CA 58.335 58.335 59.248 -0.914 RESID 44 (V): CB 28.950 28.950 35.055 -6.105 RESID 44 (V): H 9.002 9.002 8.872 0.130 RESID 45 (S): N 120.764 120.764 121.832 -1.068 RESID 45 (S): HA 4.975 4.975 5.555 -0.580 RESID 45 (S): C 170.500 170.500 172.529 -2.029 RESID 45 (S): CA 53.547 53.547 55.958 -2.411 RESID 45 (S): CB 61.650 61.650 65.479 -3.829 RESID 45 (S): H 8.511 8.511 8.829 -0.318 RESID 46 (Y): N 123.478 123.478 122.140 1.338 RESID 46 (Y): HA 5.275 5.275 5.522 -0.247 RESID 46 (Y): C 171.644 171.644 173.712 -2.068 RESID 46 (Y): CA 52.235 52.235 55.568 -3.333 RESID 46 (Y): CB 37.465 37.465 41.074 -3.609 RESID 46 (Y): H 8.511 8.511 9.008 -0.497 RESID 47 (T): N 118.641 118.641 118.895 -0.254 RESID 47 (T): HA 4.793 4.793 4.211 0.582 RESID 47 (T): C 171.614 171.614 174.218 -2.604 RESID 47 (T): CA 58.267 58.267 61.982 -3.715 RESID 47 (T): CB 68.820 68.820 69.760 -0.940 RESID 47 (T): H 8.935 8.935 8.016 0.919 RESID 48 (G): N 112.467 112.467 111.645 0.822 RESID 48 (G): C 170.521 170.521 172.425 -1.904 RESID 48 (G): CA 42.076 42.076 43.037 -0.961 RESID 48 (G): H 7.723 7.723 7.832 -0.109 RESID 49 (T): N 106.823 106.823 110.208 -3.385 RESID 49 (T): HA 4.913 4.913 4.487 0.426 RESID 49 (T): C 172.529 172.529 174.009 -1.480 RESID 49 (T): CA 57.385 57.385 59.621 -2.236 RESID 49 (T): CB 69.609 69.609 71.468 -1.859 RESID 49 (T): H 8.019 8.019 6.945 1.074 RESID 51 (D): N 118.095 118.095 119.133 -1.038 RESID 51 (D): HA 5.004 5.004 4.785 0.219 RESID 51 (D): C 172.913 172.913 176.041 -3.128 RESID 51 (D): CA 52.245 52.245 54.057 -1.812 RESID 51 (D): CB 38.770 38.770 41.040 -2.270 RESID 51 (D): H 8.613 8.613 8.072 0.541 RESID 52 (G): N 107.075 107.075 109.187 -2.112 RESID 52 (G): C 169.748 169.748 173.161 -3.413 RESID 52 (G): CA 42.906 42.906 45.091 -2.185 RESID 52 (G): H 7.651 7.651 8.311 -0.660 RESID 53 (Y): N 112.556 112.556 114.793 -2.237 RESID 53 (Y): HA 3.621 3.621 4.056 -0.435 RESID 53 (Y): C 169.219 169.219 172.797 -3.578 RESID 53 (Y): CA 52.106 52.106 56.396 -4.290 RESID 53 (Y): CB 39.030 39.030 39.696 -0.666 RESID 53 (Y): H 6.918 6.918 8.249 -1.331 RESID 54 (W): N 112.748 112.748 118.807 -6.059 RESID 54 (W): HA 5.379 5.379 5.461 -0.082 RESID 54 (W): C 171.085 171.085 174.543 -3.458 RESID 54 (W): CA 52.260 52.260 55.971 -3.711 RESID 54 (W): CB 29.975 29.975 31.945 -1.970 RESID 54 (W): H 6.406 6.406 7.779 -1.373 RESID 55 (G): N 108.552 108.552 108.434 0.118 RESID 55 (G): C 168.023 168.023 171.571 -3.548 RESID 55 (G): CA 43.448 43.448 45.126 -1.678 RESID 55 (G): H 8.689 8.689 8.640 0.049 RESID 56 (T): N 113.376 113.376 114.658 -1.282 RESID 56 (T): HA 5.868 5.868 4.826 1.042 RESID 56 (T): C 170.376 170.376 172.451 -2.075 RESID 56 (T): CA 57.238 57.238 61.540 -4.302 RESID 56 (T): CB 69.053 69.053 70.615 -1.562 RESID 56 (T): H 9.518 9.518 8.146 1.372 RESID 57 (V): N 123.361 123.361 126.331 -2.970 RESID 57 (V): HA 5.453 5.453 4.695 0.758 RESID 57 (V): C 169.082 169.082 173.729 -4.647 RESID 57 (V): CA 56.049 56.049 60.519 -4.470 RESID 57 (V): CB 33.347 33.347 35.774 -2.427 RESID 57 (V): H 8.956 8.956 8.503 0.453 RESID 58 (Y): N 131.224 131.224 125.115 6.109 RESID 58 (Y): HA 4.576 4.576 4.473 0.103 RESID 58 (Y): C 172.050 172.050 173.171 -1.121 RESID 58 (Y): CA 51.582 51.582 56.311 -4.729 RESID 58 (Y): CB 34.961 34.961 41.306 -6.345 RESID 58 (Y): H 8.641 8.641 8.912 -0.271 RESID 59 (S): N 123.126 123.126 122.616 0.510 RESID 59 (S): HA 4.304 4.304 4.740 -0.436 RESID 59 (S): C 170.891 170.891 173.659 -2.768 RESID 59 (S): CA 55.452 55.452 56.119 -0.667 RESID 59 (S): CB 60.048 60.048 63.602 -3.554 RESID 59 (S): H 8.217 8.217 8.263 -0.046 RESID 60 (L): N 126.809 126.809 128.884 -2.075 RESID 60 (L): HA 4.253 4.253 4.464 -0.211 RESID 60 (L): C 173.994 173.994 176.268 -2.274 RESID 60 (L): CA 50.050 50.050 52.787 -2.737 RESID 60 (L): CB 39.357 39.357 41.971 -2.614 RESID 60 (L): H 7.838 7.838 7.877 -0.039 RESID 61 (P): HA 4.573 4.573 4.497 0.076 RESID 61 (P): C 173.514 173.514 176.041 -2.527 RESID 61 (P): CA 61.252 61.252 63.783 -2.531 RESID 61 (P): CB 29.315 29.315 32.472 -3.157 RESID 62 (D): N 115.943 115.943 118.745 -2.802 RESID 62 (D): HA 4.839 4.839 4.805 0.034 RESID 62 (D): C 172.949 172.949 174.968 -2.019 RESID 62 (D): CA 50.706 50.706 54.341 -3.635 RESID 62 (D): CB 40.031 40.031 43.004 -2.973 RESID 62 (D): H 7.018 7.018 8.103 -1.085 RESID 63 (G): N 112.680 112.680 111.564 1.116 RESID 63 (G): C 170.273 170.273 172.591 -2.318 RESID 63 (G): CA 43.001 43.001 44.714 -1.712 RESID 63 (G): H 8.417 8.417 8.552 -0.135 RESID 64 (D): N 115.221 115.221 121.059 -5.838 RESID 64 (D): HA 5.293 5.293 4.924 0.369 RESID 64 (D): C 174.354 174.354 175.883 -1.529 RESID 64 (D): CA 50.267 50.267 52.742 -2.475 RESID 64 (D): CB 37.340 37.340 41.112 -3.772 RESID 64 (D): H 7.766 7.766 7.855 -0.089 RESID 65 (W): N 130.747 130.747 119.892 10.855 RESID 65 (W): HA 5.431 5.431 5.049 0.382 RESID 65 (W): C 173.930 173.930 177.348 -3.418 RESID 65 (W): CA 52.044 52.044 56.457 -4.413 RESID 65 (W): CB 26.607 26.607 28.988 -2.381 RESID 65 (W): H 9.687 9.687 7.891 1.796 RESID 66 (S): N 114.151 114.151 116.076 -1.925 RESID 66 (S): HA 4.041 4.041 4.164 -0.123 RESID 66 (S): CA 59.812 59.812 60.677 -0.865 RESID 66 (S): CB 60.892 60.892 62.514 -1.622 RESID 66 (S): H 8.568 8.568 8.354 0.214 RESID 70 (K): N 117.090 117.090 115.409 1.681 RESID 70 (K): HA 4.398 4.398 4.053 0.345 RESID 70 (K): C 170.030 170.030 173.908 -3.878 RESID 70 (K): CA 50.859 50.859 54.448 -3.589 RESID 70 (K): CB 34.956 34.956 36.734 -1.778 RESID 70 (K): H 8.308 8.308 7.596 0.712 RESID 71 (I): N 118.764 118.764 118.957 -0.193 RESID 71 (I): HA 5.214 5.214 4.797 0.417 RESID 71 (I): C 169.396 169.396 174.090 -4.694 RESID 71 (I): CA 55.333 55.333 58.657 -3.324 RESID 71 (I): CB 39.646 39.646 41.480 -1.834 RESID 71 (I): H 7.816 7.816 7.896 -0.080 RESID 72 (S): N 120.952 120.952 115.260 5.692 RESID 72 (S): HA 5.852 5.852 4.863 0.989 RESID 72 (S): C 170.208 170.208 172.830 -2.622 RESID 72 (S): CA 52.457 52.457 56.510 -4.053 RESID 72 (S): CB 64.125 64.125 66.513 -2.388 RESID 72 (S): H 9.237 9.237 8.362 0.875 RESID 73 (F): N 117.161 117.161 115.769 1.392 RESID 73 (F): HA 5.371 5.371 5.271 0.100 RESID 73 (F): C 170.381 170.381 174.033 -3.652 RESID 73 (F): CA 53.797 53.797 55.670 -1.873 RESID 73 (F): CB 38.572 38.572 41.102 -2.530 RESID 73 (F): H 8.093 8.093 7.978 0.115 RESID 74 (D): N 120.210 120.210 121.808 -1.598 RESID 74 (D): HA 6.154 6.154 5.161 0.993 RESID 74 (D): C 173.653 173.653 174.796 -1.143 RESID 74 (D): CA 50.896 50.896 54.964 -4.068 RESID 74 (D): CB 41.487 41.487 41.054 0.433 RESID 74 (D): H 8.993 8.993 8.887 0.106 RESID 75 (I): N 121.051 121.051 124.148 -3.097 RESID 75 (I): HA 6.253 6.253 4.959 1.294 RESID 75 (I): C 171.229 171.229 173.305 -2.076 RESID 75 (I): CA 57.521 57.521 59.398 -1.877 RESID 75 (I): CB 41.521 41.521 41.018 0.503 RESID 75 (I): H 9.681 9.681 7.603 2.078 RESID 76 (K): N 124.693 124.693 126.074 -1.381 RESID 76 (K): HA 4.831 4.831 4.732 0.099 RESID 76 (K): C 172.283 172.283 174.103 -1.820 RESID 76 (K): CA 53.402 53.402 54.983 -1.581 RESID 76 (K): CB 32.722 32.722 34.551 -1.829 RESID 76 (K): H 8.454 8.454 7.958 0.496 RESID 77 (S): N 118.916 118.916 114.477 4.439 RESID 77 (S): HA 4.816 4.816 4.233 0.583 RESID 77 (S): C 172.741 172.741 176.123 -3.382 RESID 77 (S): CA 55.341 55.341 58.800 -3.459 RESID 77 (S): CB 61.792 61.792 63.982 -2.190 RESID 77 (S): H 9.236 9.236 8.659 0.577 RESID 78 (V): N 120.723 120.723 119.215 1.508 RESID 78 (V): HA 4.334 4.334 4.353 -0.019 RESID 78 (V): C 172.941 172.941 175.560 -2.619 RESID 78 (V): CA 59.795 59.795 62.053 -2.258 RESID 78 (V): CB 30.268 30.268 32.334 -2.067 RESID 78 (V): H 8.132 8.132 8.293 -0.161 RESID 79 (D): N 119.240 119.240 120.247 -1.007 RESID 79 (D): HA 4.741 4.741 4.680 0.061 RESID 79 (D): C 174.199 174.199 176.957 -2.758 RESID 79 (D): CA 51.112 51.112 53.509 -2.397 RESID 79 (D): CB 39.073 39.073 42.564 -3.491 RESID 79 (D): H 8.190 8.190 7.575 0.615 RESID 80 (G): N 108.323 108.323 109.416 -1.093 RESID 80 (G): C 171.858 171.858 174.753 -2.895 RESID 80 (G): CA 43.103 43.103 45.629 -2.526 RESID 80 (G): H 8.275 8.275 8.081 0.194 RESID 81 (S): N 116.291 116.291 115.324 0.967 RESID 81 (S): HA 4.588 4.588 4.519 0.069 RESID 81 (S): C 171.588 171.588 175.156 -3.568 RESID 81 (S): CA 55.552 55.552 58.282 -2.730 RESID 81 (S): CB 61.910 61.910 64.322 -2.412 RESID 81 (S): H 8.201 8.201 7.505 0.696 RESID 82 (A): N 128.019 128.019 126.003 2.016 RESID 82 (A): HA 4.962 4.962 4.369 0.593 RESID 82 (A): C 173.332 173.332 177.292 -3.960 RESID 82 (A): CA 49.079 49.079 52.461 -3.382 RESID 82 (A): CB 16.570 16.570 19.274 -2.704 RESID 82 (A): H 8.613 8.613 8.387 0.226 RESID 83 (N): N 119.651 119.651 118.702 0.949 RESID 83 (N): HA 5.062 5.062 4.779 0.283 RESID 83 (N): C 170.848 170.848 175.293 -4.445 RESID 83 (N): CA 50.760 50.760 53.034 -2.274 RESID 83 (N): CB 38.789 38.789 38.703 0.086 RESID 83 (N): H 8.153 8.153 8.061 0.092 RESID 84 (E): N 127.150 127.150 121.183 5.967 RESID 84 (E): HA 4.712 4.712 4.432 0.280 RESID 84 (E): C 171.647 171.647 175.218 -3.571 RESID 84 (E): CA 54.772 54.772 56.088 -1.316 RESID 84 (E): CB 28.701 28.701 31.365 -2.664 RESID 84 (E): H 8.122 8.122 8.512 -0.390 RESID 85 (I): N 117.590 117.590 113.213 4.377 RESID 85 (I): HA 4.633 4.633 4.694 -0.061 RESID 85 (I): C 171.902 171.902 174.071 -2.169 RESID 85 (I): CA 58.031 58.031 59.598 -1.567 RESID 85 (I): CB 40.252 40.252 41.370 -1.118 RESID 85 (I): H 8.910 8.910 8.174 0.736 RESID 86 (R): N 116.697 116.697 118.485 -1.788 RESID 86 (R): HA 5.396 5.396 4.935 0.461 RESID 86 (R): C 171.787 171.787 174.741 -2.954 RESID 86 (R): CA 53.115 53.115 54.606 -1.492 RESID 86 (R): CB 32.062 32.062 33.745 -1.683 RESID 86 (R): H 9.149 9.149 8.317 0.832 RESID 87 (F): N 123.607 123.607 119.433 4.174 RESID 87 (F): HA 5.488 5.488 4.863 0.625 RESID 87 (F): CA 53.817 53.817 55.110 -1.293 RESID 87 (F): CB 40.112 40.112 40.174 -0.062 RESID 87 (F): H 9.235 9.235 8.772 0.463 RESID 88 (M): N 129.893 129.893 118.943 10.950 RESID 88 (M): HA 5.836 5.836 5.294 0.542 RESID 88 (M): C 170.768 170.768 173.950 -3.182 RESID 88 (M): CA 51.118 51.118 54.882 -3.764 RESID 88 (M): CB 37.224 37.224 37.489 -0.265 RESID 88 (M): H 8.868 8.868 8.795 0.073 RESID 89 (I): N 124.630 124.630 122.288 2.342 RESID 89 (I): HA 4.538 4.538 5.242 -0.704 RESID 89 (I): C 171.047 171.047 174.076 -3.029 RESID 89 (I): CA 57.971 57.971 58.450 -0.479 RESID 89 (I): CB 38.920 38.920 42.060 -3.140 RESID 89 (I): H 9.258 9.258 9.241 0.017 RESID 90 (A): N 128.743 128.743 128.382 0.361 RESID 90 (A): HA 5.666 5.666 5.389 0.277 RESID 90 (A): C 176.041 176.041 176.396 -0.355 RESID 90 (A): CA 46.821 46.821 49.672 -2.851 RESID 90 (A): CB 18.331 18.331 21.848 -3.517 RESID 90 (A): H 8.749 8.749 9.259 -0.510 RESID 91 (E): N 121.616 121.616 125.250 -3.634 RESID 91 (E): HA 4.718 4.718 4.728 -0.010 RESID 91 (E): C 174.217 174.217 177.225 -3.008 RESID 91 (E): CA 53.143 53.143 55.796 -2.653 RESID 91 (E): CB 29.847 29.847 31.630 -1.783 RESID 91 (E): H 8.749 8.749 9.015 -0.266 RESID 92 (K): N 117.975 117.975 122.342 -4.367 RESID 92 (K): HA 4.369 4.369 4.274 0.095 RESID 92 (K): C 174.743 174.743 176.954 -2.211 RESID 92 (K): CA 54.360 54.360 56.828 -2.468 RESID 92 (K): CB 30.656 30.656 33.190 -2.534 RESID 92 (K): H 8.014 8.014 8.633 -0.619 RESID 93 (S): N 115.092 115.092 116.940 -1.848 RESID 93 (S): HA 4.215 4.215 4.441 -0.226 RESID 93 (S): C 174.964 174.964 176.066 -1.102 RESID 93 (S): CA 53.874 53.874 58.724 -4.850 RESID 93 (S): CB 61.736 61.736 63.769 -2.033 RESID 93 (S): H 8.083 8.083 8.664 -0.581 RESID 94 (I): N 121.880 121.880 120.953 0.927 RESID 94 (I): HA 4.386 4.386 4.142 0.244 RESID 94 (I): C 174.020 174.020 176.375 -2.355 RESID 94 (I): CA 60.345 60.345 62.331 -1.986 RESID 94 (I): CB 36.001 36.001 38.050 -2.049 RESID 94 (I): H 9.150 9.150 8.414 0.736 RESID 95 (N): N 117.349 117.349 119.406 -2.057 RESID 95 (N): HA 5.055 5.055 4.870 0.185 RESID 95 (N): C 173.659 173.659 175.716 -2.057 RESID 95 (N): CA 49.387 49.387 52.774 -3.387 RESID 95 (N): CB 36.666 36.666 39.532 -2.866 RESID 95 (N): H 8.163 8.163 8.101 0.062 RESID 96 (G): N 106.957 106.957 108.222 -1.265 RESID 96 (G): C 170.704 170.704 173.727 -3.023 RESID 96 (G): CA 43.319 43.319 45.409 -2.090 RESID 96 (G): H 7.530 7.530 8.255 -0.725 RESID 97 (V): N 119.393 119.393 120.141 -0.748 RESID 97 (V): HA 4.354 4.354 4.380 -0.026 RESID 97 (V): C 173.622 173.622 175.337 -1.715 RESID 97 (V): CA 59.142 59.142 60.736 -1.594 RESID 97 (V): CB 30.771 30.771 33.838 -3.067 RESID 97 (V): H 7.650 7.650 7.260 0.390 RESID 98 (G): N 115.075 115.075 114.730 0.345 RESID 98 (G): C 170.065 170.065 172.962 -2.897 RESID 98 (G): CA 42.739 42.739 45.235 -2.496 RESID 98 (G): H 8.712 8.712 8.609 0.103 RESID 99 (D): N 119.064 119.064 121.731 -2.667 RESID 99 (D): HA 4.675 4.675 4.960 -0.285 RESID 99 (D): C 172.502 172.502 176.715 -4.213 RESID 99 (D): CA 50.581 50.581 53.404 -2.823 RESID 99 (D): CB 39.195 39.195 43.306 -4.111 RESID 99 (D): H 8.746 8.746 8.145 0.601 RESID 100 (G): N 109.333 109.333 106.858 2.475 RESID 100 (G): C 167.638 167.638 173.149 -5.511 RESID 100 (G): CA 40.109 40.109 45.307 -5.199 RESID 100 (G): H 8.285 8.285 8.830 -0.545 RESID 101 (E): N 120.835 120.835 120.801 0.034 RESID 101 (E): HA 4.727 4.727 4.713 0.014 RESID 101 (E): C 173.652 173.652 173.997 -0.345 RESID 101 (E): CA 55.449 55.449 55.348 0.101 RESID 101 (E): CB 31.014 31.014 32.420 -1.407 RESID 101 (E): H 8.339 8.339 7.496 0.843 RESID 102 (H): N 126.597 126.597 125.379 1.218 RESID 102 (H): HA 5.406 5.406 4.835 0.571 RESID 102 (H): C 174.479 174.479 174.307 0.172 RESID 102 (H): CA 52.912 52.912 54.867 -1.955 RESID 102 (H): CB 33.756 33.756 30.755 3.002 RESID 102 (H): H 10.029 10.029 8.502 1.527 RESID 103 (W): N 125.616 125.616 124.050 1.566 RESID 103 (W): HA 5.031 5.031 5.527 -0.496 RESID 103 (W): C 173.236 173.236 175.126 -1.890 RESID 103 (W): CA 54.833 54.833 55.993 -1.160 RESID 103 (W): CB 29.190 29.190 32.797 -3.607 RESID 103 (W): H 9.242 9.242 9.199 0.043 RESID 104 (V): N 114.086 114.086 115.259 -1.173 RESID 104 (V): HA 6.133 6.133 5.091 1.042 RESID 104 (V): C 173.194 173.194 174.327 -1.133 RESID 104 (V): CA 57.329 57.329 59.389 -2.060 RESID 104 (V): CB 35.443 35.443 35.543 -0.100 RESID 104 (V): H 10.273 10.273 9.209 1.064 RESID 105 (Y): N 123.278 123.278 121.977 1.301 RESID 105 (Y): HA 4.660 4.660 4.663 -0.003 RESID 105 (Y): C 172.030 172.030 176.300 -4.270 RESID 105 (Y): CA 56.722 56.722 56.159 0.563 RESID 105 (Y): CB 40.973 40.973 39.863 1.110 RESID 105 (Y): H 9.219 9.219 8.723 0.496 RESID 106 (S): N 123.619 123.619 115.202 8.417 RESID 106 (S): HA 5.226 5.226 4.940 0.286 RESID 106 (S): C 170.291 170.291 173.681 -3.390 RESID 106 (S): CA 56.800 56.800 58.561 -1.761 RESID 106 (S): CB 61.265 61.265 63.954 -2.689 RESID 106 (S): H 7.768 7.768 8.691 -0.923 RESID 107 (I): N 120.192 120.192 124.990 -4.798 RESID 107 (I): HA 4.759 4.759 4.749 0.010 RESID 107 (I): C 171.471 171.471 174.340 -2.869 RESID 107 (I): CA 57.011 57.011 60.247 -3.236 RESID 107 (I): CB 39.759 39.759 43.367 -3.608 RESID 107 (I): H 8.942 8.942 8.189 0.753 RESID 108 (T): N 118.723 118.723 113.887 4.836 RESID 108 (T): HA 5.017 5.017 4.929 0.088 RESID 108 (T): C 170.359 170.359 172.759 -2.400 RESID 108 (T): CA 56.686 56.686 58.794 -2.108 RESID 108 (T): CB 67.488 67.488 69.734 -2.246 RESID 108 (T): H 8.718 8.718 8.272 0.446 RESID 109 (P): HA 4.410 4.410 4.764 -0.354 RESID 109 (P): C 171.443 171.443 175.887 -4.444 RESID 109 (P): CA 59.824 59.824 62.457 -2.633 RESID 109 (P): CB 29.978 29.978 33.497 -3.519 RESID 110 (D): N 122.785 122.785 119.251 3.534 RESID 110 (D): HA 5.148 5.148 4.871 0.277 RESID 110 (D): C 174.113 174.113 176.659 -2.546 RESID 110 (D): CA 50.056 50.056 53.457 -3.401 RESID 110 (D): CB 40.689 40.689 42.994 -2.305 RESID 110 (D): H 9.061 9.061 8.533 0.528 RESID 111 (S): N 112.595 112.595 112.597 -0.002 RESID 111 (S): HA 4.432 4.432 4.931 -0.499 RESID 111 (S): CA 58.333 58.333 57.714 0.619 RESID 111 (S): CB 61.046 61.046 64.182 -3.136 RESID 111 (S): H 8.435 8.435 8.483 -0.048 RESID 112 (S): N 116.615 116.615 117.123 -0.508 RESID 112 (S): HA 4.862 4.862 4.864 -0.002 RESID 112 (S): C 170.519 170.519 173.150 -2.631 RESID 112 (S): CA 54.017 54.017 57.478 -3.461 RESID 112 (S): CB 62.948 62.948 64.827 -1.879 RESID 112 (S): H 8.035 8.035 8.185 -0.150 RESID 113 (W): N 120.576 120.576 122.123 -1.547 RESID 113 (W): HA 4.554 4.554 4.614 -0.060 RESID 113 (W): C 174.599 174.599 176.174 -1.575 RESID 113 (W): CA 56.882 56.882 56.702 0.180 RESID 113 (W): CB 27.360 27.360 29.621 -2.261 RESID 113 (W): H 8.318 8.318 8.934 -0.616 RESID 114 (K): N 123.372 123.372 122.740 0.632 RESID 114 (K): HA 4.894 4.894 4.728 0.166 RESID 114 (K): C 172.772 172.772 175.934 -3.162 RESID 114 (K): CA 52.948 52.948 54.072 -1.124 RESID 114 (K): CB 34.250 34.250 35.723 -1.473 RESID 114 (K): H 8.782 8.782 8.633 0.149 RESID 115 (T): N 120.929 120.929 119.030 1.899 RESID 115 (T): HA 5.226 5.226 4.478 0.748 RESID 115 (T): C 171.778 171.778 174.626 -2.848 RESID 115 (T): CA 59.671 59.671 62.702 -3.031 RESID 115 (T): CB 66.938 66.938 67.543 -0.605 RESID 115 (T): H 8.689 8.689 8.571 0.118 RESID 116 (I): N 131.929 131.929 126.863 5.066 RESID 116 (I): HA 4.184 4.184 3.930 0.254 RESID 116 (I): C 171.012 171.012 175.406 -4.394 RESID 116 (I): CA 56.357 56.357 61.593 -5.236 RESID 116 (I): CB 34.331 34.331 37.267 -2.936 RESID 116 (I): H 9.470 9.470 8.572 0.898 RESID 117 (E): N 124.514 124.514 129.093 -4.579 RESID 117 (E): HA 4.870 4.870 4.272 0.598 RESID 117 (E): C 173.332 173.332 175.805 -2.473 RESID 117 (E): CA 51.798 51.798 56.359 -4.561 RESID 117 (E): CB 29.693 29.693 29.779 -0.086 RESID 117 (E): H 8.089 8.089 8.310 -0.221 RESID 118 (I): N 125.005 125.005 124.896 0.109 RESID 118 (I): HA 4.423 4.423 4.235 0.188 RESID 118 (I): C 171.765 171.765 174.913 -3.148 RESID 118 (I): CA 55.640 55.640 57.138 -1.498 RESID 118 (I): CB 37.429 37.429 37.867 -0.438 RESID 118 (I): H 9.322 9.322 7.836 1.486 RESID 119 (P): HA 4.837 4.837 4.427 0.410 RESID 119 (P): C 176.780 176.780 177.294 -0.514 RESID 119 (P): CA 59.404 59.404 63.003 -3.599 RESID 119 (P): CB 29.065 29.065 30.342 -1.277 RESID 120 (F): N 124.627 124.627 119.844 4.783 RESID 120 (F): HA 4.994 4.994 4.008 0.986 RESID 120 (F): C 175.402 175.402 175.455 -0.053 RESID 120 (F): CA 59.272 59.272 61.654 -2.382 RESID 120 (F): CB 35.245 35.245 37.596 -2.350 RESID 120 (F): H 8.160 8.160 8.371 -0.211 RESID 121 (S): N 110.551 110.551 112.364 -1.813 RESID 121 (S): HA 4.647 4.647 4.062 0.585 RESID 121 (S): C 173.187 173.187 172.531 0.656 RESID 121 (S): CA 57.359 57.359 58.532 -1.173 RESID 121 (S): CB 60.639 60.639 64.500 -3.861 RESID 121 (S): H 8.367 8.367 8.066 0.301 RESID 122 (S): N 117.166 117.166 115.156 2.010 RESID 122 (S): HA 4.946 4.946 3.936 1.010 RESID 122 (S): C 172.296 172.296 173.655 -1.359 RESID 122 (S): CA 57.525 57.525 58.861 -1.336 RESID 122 (S): CB 61.716 61.716 62.292 -0.577 RESID 122 (S): H 8.537 8.537 8.078 0.459 RESID 123 (F): N 119.840 119.840 119.954 -0.114 RESID 123 (F): HA 4.647 4.647 4.640 0.007 RESID 123 (F): C 173.527 173.527 176.452 -2.925 RESID 123 (F): CA 58.778 58.778 59.856 -1.078 RESID 123 (F): CB 38.547 38.547 38.809 -0.262 RESID 123 (F): H 7.807 7.807 8.359 -0.552 RESID 124 (R): N 120.098 120.098 124.673 -4.575 RESID 124 (R): HA 5.341 5.341 5.046 0.295 RESID 124 (R): C 172.631 172.631 174.567 -1.936 RESID 124 (R): CA 51.325 51.325 54.533 -3.208 RESID 124 (R): CB 30.721 30.721 34.934 -4.213 RESID 124 (R): H 9.297 9.297 8.608 0.689 RESID 125 (R): N 126.739 126.739 121.154 5.585 RESID 125 (R): HA 2.962 2.962 5.010 -2.048 RESID 125 (R): C 174.319 174.319 175.890 -1.571 RESID 125 (R): CA 55.036 55.036 53.994 1.042 RESID 125 (R): CB 27.348 27.348 31.486 -4.138 RESID 125 (R): H 8.611 8.611 8.530 0.081 RESID 126 (R): N 126.556 126.556 123.182 3.374 RESID 126 (R): HA 3.964 3.964 4.177 -0.213 RESID 126 (R): C 174.021 174.021 175.946 -1.925 RESID 126 (R): CA 55.538 55.538 56.327 -0.789 RESID 126 (R): CB 29.739 29.739 30.450 -0.711 RESID 126 (R): H 7.917 7.917 8.258 -0.341 RESID 127 (L): N 124.550 124.550 114.122 10.428 RESID 127 (L): HA 4.654 4.654 4.614 0.040 RESID 127 (L): C 175.775 175.775 176.253 -0.478 RESID 127 (L): CA 53.208 53.208 55.044 -1.836 RESID 127 (L): CB 41.378 41.378 42.828 -1.450 RESID 127 (L): H 8.817 8.817 8.071 0.746 RESID 128 (D): N 116.209 116.209 118.414 -2.205 RESID 128 (D): HA 4.549 4.549 4.673 -0.124 RESID 128 (D): C 172.491 172.491 176.284 -3.793 RESID 128 (D): CA 52.492 52.492 53.997 -1.505 RESID 128 (D): CB 36.582 36.582 41.850 -5.268 RESID 128 (D): H 9.072 9.072 8.282 0.790 RESID 129 (Y): N 119.329 119.329 123.461 -4.132 RESID 129 (Y): HA 4.353 4.353 4.855 -0.502 RESID 129 (Y): C 169.992 169.992 174.058 -4.066 RESID 129 (Y): CA 56.345 56.345 56.491 -0.146 RESID 129 (Y): CB 38.447 38.447 37.443 1.004 RESID 129 (Y): H 7.002 7.002 8.002 -1.000 RESID 130 (Q): N 121.469 121.469 125.718 -4.249 RESID 130 (Q): HA 3.909 3.909 4.372 -0.463 RESID 130 (Q): C 170.223 170.223 173.772 -3.549 RESID 130 (Q): CA 49.789 49.789 52.842 -3.053 RESID 130 (Q): CB 29.625 29.625 31.187 -1.562 RESID 130 (Q): H 6.288 6.288 8.181 -1.893 RESID 132 (P): HA 4.410 4.410 4.408 0.002 RESID 132 (P): C 175.720 175.720 177.807 -2.087 RESID 132 (P): CA 62.073 62.073 63.764 -1.691 RESID 132 (P): CB 29.115 29.115 32.305 -3.190 RESID 133 (G): N 104.558 104.558 110.216 -5.658 RESID 133 (G): C 171.229 171.229 173.114 -1.885 RESID 133 (G): CA 42.515 42.515 43.982 -1.467 RESID 133 (G): H 8.298 8.298 8.719 -0.421 RESID 134 (Q): N 116.684 116.684 120.865 -4.181 RESID 134 (Q): HA 4.367 4.367 4.429 -0.062 RESID 134 (Q): C 172.815 172.815 175.084 -2.269 RESID 134 (Q): CA 53.804 53.804 54.103 -0.299 RESID 134 (Q): CB 24.866 24.866 29.263 -4.397 RESID 134 (Q): H 7.273 7.273 7.388 -0.115 RESID 135 (D): N 118.688 118.688 123.923 -5.235 RESID 135 (D): HA 4.362 4.362 4.577 -0.215 RESID 135 (D): C 174.301 174.301 175.168 -0.867 RESID 135 (D): CA 51.810 51.810 54.452 -2.642 RESID 135 (D): CB 36.904 36.904 41.630 -4.726 RESID 135 (D): H 8.844 8.844 8.369 0.475 RESID 136 (M): N 114.721 114.721 124.916 -10.195 RESID 136 (M): HA 4.035 4.035 4.627 -0.592 RESID 136 (M): C 174.252 174.252 176.560 -2.308 RESID 136 (M): CA 54.461 54.461 53.282 1.179 RESID 136 (M): CB 29.439 29.439 32.727 -3.288 RESID 136 (M): H 7.585 7.585 8.645 -1.060 RESID 137 (S): N 118.130 118.130 114.890 3.240 RESID 137 (S): HA 4.392 4.392 4.377 0.015 RESID 137 (S): C 174.811 174.811 176.221 -1.410 RESID 137 (S): CA 57.841 57.841 59.207 -1.366 RESID 137 (S): CB 62.369 62.369 63.721 -1.352 RESID 137 (S): H 9.140 9.140 8.084 1.056 RESID 138 (G): N 114.534 114.534 111.788 2.746 RESID 138 (G): C 170.903 170.903 173.793 -2.890 RESID 138 (G): CA 44.197 44.197 45.764 -1.567 RESID 138 (G): H 10.549 10.549 8.704 1.845 RESID 139 (T): N 112.564 112.564 114.169 -1.605 RESID 139 (T): HA 4.538 4.538 4.703 -0.165 RESID 139 (T): C 168.086 168.086 173.313 -5.227 RESID 139 (T): CA 57.132 57.132 59.876 -2.744 RESID 139 (T): CB 68.854 68.854 70.870 -2.016 RESID 139 (T): H 8.504 8.504 7.603 0.901 RESID 140 (L): N 129.971 129.971 120.408 9.563 RESID 140 (L): HA 3.771 3.771 4.282 -0.511 RESID 140 (L): C 172.175 172.175 175.565 -3.390 RESID 140 (L): CA 51.335 51.335 53.976 -2.641 RESID 140 (L): CB 35.872 35.872 41.691 -5.819 RESID 140 (L): H 7.900 7.900 8.019 -0.119 RESID 141 (D): N 132.200 132.200 122.978 9.222 RESID 141 (D): HA 4.704 4.704 4.754 -0.050 RESID 141 (D): C 172.137 172.137 176.177 -4.040 RESID 141 (D): CA 51.692 51.692 53.472 -1.780 RESID 141 (D): CB 38.561 38.561 41.656 -3.095 RESID 141 (D): H 9.101 9.101 8.146 0.955 RESID 142 (L): N 122.667 122.667 122.750 -0.083 RESID 142 (L): HA 3.740 3.740 3.659 0.081 RESID 142 (L): CA 53.747 53.747 56.696 -2.949 RESID 142 (L): CB 39.898 39.898 41.419 -1.521 RESID 142 (L): H 7.799 7.799 8.378 -0.579 RESID 143 (D): N 112.789 112.789 118.867 -6.078 RESID 143 (D): HA 4.916 4.916 4.387 0.529 RESID 143 (D): C 173.547 173.547 175.921 -2.374 RESID 143 (D): CA 51.101 51.101 56.296 -5.195 RESID 143 (D): CB 37.298 37.298 40.705 -3.407 RESID 143 (D): H 8.473 8.473 8.323 0.150 RESID 144 (N): N 120.743 120.743 116.094 4.649 RESID 144 (N): HA 5.079 5.079 4.748 0.331 RESID 144 (N): C 171.278 171.278 173.227 -1.949 RESID 144 (N): CA 49.474 49.474 52.252 -2.777 RESID 144 (N): CB 38.179 38.179 39.791 -1.613 RESID 144 (N): H 7.867 7.867 7.521 0.346 RESID 145 (I): N 122.844 122.844 121.227 1.617 RESID 145 (I): HA 3.840 3.840 4.532 -0.692 RESID 145 (I): C 172.420 172.420 175.397 -2.977 RESID 145 (I): CA 57.861 57.861 59.654 -1.793 RESID 145 (I): CB 33.407 33.407 37.484 -4.077 RESID 145 (I): H 8.770 8.770 8.204 0.566 RESID 146 (D): N 125.428 125.428 126.778 -1.350 RESID 146 (D): HA 4.653 4.653 4.617 0.036 RESID 146 (D): C 172.931 172.931 175.544 -2.613 RESID 146 (D): CA 53.352 53.352 55.678 -2.326 RESID 146 (D): CB 43.912 43.912 43.907 0.005 RESID 146 (D): H 9.355 9.355 9.141 0.214 RESID 147 (S): N 108.442 108.442 111.066 -2.624 RESID 147 (S): HA 5.054 5.054 5.270 -0.216 RESID 147 (S): C 169.957 169.957 172.640 -2.683 RESID 147 (S): CA 54.584 54.584 57.208 -2.624 RESID 147 (S): CB 62.518 62.518 66.455 -3.937 RESID 147 (S): H 7.927 7.927 7.612 0.315 RESID 148 (I): N 110.150 110.150 114.684 -4.534 RESID 148 (I): HA 5.649 5.649 5.363 0.286 RESID 148 (I): C 171.932 171.932 174.268 -2.336 RESID 148 (I): CA 56.622 56.622 59.119 -2.497 RESID 148 (I): CB 38.713 38.713 41.726 -3.013 RESID 148 (I): H 8.043 8.043 8.878 -0.835 RESID 149 (H): N 118.612 118.612 119.118 -0.506 RESID 149 (H): HA 6.490 6.490 5.454 1.036 RESID 149 (H): C 174.287 174.287 173.929 0.358 RESID 149 (H): CA 51.902 51.902 54.813 -2.911 RESID 149 (H): CB 33.959 33.959 35.184 -1.225 RESID 149 (H): H 9.331 9.331 8.982 0.349 RESID 150 (F): N 117.037 117.037 119.781 -2.744 RESID 150 (F): HA 5.530 5.530 4.937 0.593 RESID 150 (F): C 172.808 172.808 174.512 -1.704 RESID 150 (F): CA 56.503 56.503 57.309 -0.806 RESID 150 (F): CB 39.280 39.280 41.916 -2.636 RESID 150 (F): H 8.788 8.788 8.120 0.668 RESID 151 (M): N 119.781 119.781 118.506 1.275 RESID 151 (M): HA 4.664 4.664 4.783 -0.119 RESID 151 (M): C 170.282 170.282 174.290 -4.008 RESID 151 (M): CA 52.146 52.146 54.144 -1.998 RESID 151 (M): CB 34.947 34.947 37.842 -2.895 RESID 151 (M): H 9.761 9.761 8.960 0.801 RESID 152 (Y): N 117.149 117.149 118.808 -1.659 RESID 152 (Y): HA 4.076 4.076 4.913 -0.837 RESID 152 (Y): C 171.554 171.554 174.761 -3.207 RESID 152 (Y): CA 55.345 55.345 57.233 -1.888 RESID 152 (Y): CB 36.904 36.904 38.901 -1.997 RESID 152 (Y): H 6.275 6.275 8.403 -2.128 RESID 153 (A): N 121.523 121.523 123.368 -1.845 RESID 153 (A): HA 4.163 4.163 4.670 -0.507 RESID 153 (A): C 173.777 173.777 175.863 -2.086 RESID 153 (A): CA 49.185 49.185 51.903 -2.718 RESID 153 (A): CB 19.965 19.965 19.889 0.076 RESID 153 (A): H 10.019 10.019 8.611 1.408 RESID 154 (N): N 114.643 114.643 116.669 -2.026 RESID 154 (N): HA 5.184 5.184 4.924 0.260 RESID 154 (N): C 173.267 173.267 173.401 -0.134 RESID 154 (N): CA 49.915 49.915 53.150 -3.235 RESID 154 (N): CB 36.713 36.713 39.765 -3.052 RESID 154 (N): H 8.141 8.141 8.166 -0.026 RESID 156 (K): N 119.099 119.099 121.597 -2.498 RESID 156 (K): HA 4.738 4.738 4.137 0.601 RESID 156 (K): C 173.965 173.965 176.050 -2.085 RESID 156 (K): CA 53.872 53.872 56.320 -2.448 RESID 156 (K): CB 30.426 30.426 32.780 -2.354 RESID 156 (K): H 8.298 8.298 8.059 0.239 RESID 157 (S): N 115.584 115.584 116.847 -1.263 RESID 157 (S): HA 5.055 5.055 3.794 1.261 RESID 157 (S): C 169.925 169.925 174.255 -4.330 RESID 157 (S): CA 55.617 55.617 58.925 -3.308 RESID 157 (S): CB 63.180 63.180 63.446 -0.266 RESID 157 (S): H 8.240 8.240 8.174 0.066 RESID 158 (G): N 108.219 108.219 111.728 -3.509 RESID 158 (G): C 168.322 168.322 171.792 -3.470 RESID 158 (G): CA 43.565 43.565 44.831 -1.266 RESID 158 (G): H 6.942 6.942 8.191 -1.249 RESID 159 (K): N 116.608 116.608 120.611 -4.003 RESID 159 (K): HA 5.521 5.521 5.301 0.220 RESID 159 (K): C 172.966 172.966 174.688 -1.722 RESID 159 (K): CA 53.141 53.141 55.160 -2.019 RESID 159 (K): CB 34.705 34.705 35.812 -1.107 RESID 159 (K): H 7.925 7.925 7.844 0.081 RESID 160 (F): N 121.804 121.804 121.134 0.670 RESID 160 (F): HA 5.525 5.525 5.002 0.523 RESID 160 (F): C 168.125 168.125 173.545 -5.420 RESID 160 (F): CA 53.315 53.315 57.041 -3.726 RESID 160 (F): CB 39.051 39.051 43.640 -4.589 RESID 160 (F): H 8.834 8.834 9.050 -0.216 RESID 161 (V): N 119.787 119.787 117.025 2.762 RESID 161 (V): HA 5.378 5.378 5.023 0.355 RESID 161 (V): C 170.736 170.736 174.973 -4.237 RESID 161 (V): CA 56.656 56.656 59.730 -3.074 RESID 161 (V): CB 31.937 31.937 33.629 -1.692 RESID 161 (V): H 9.277 9.277 8.369 0.908 RESID 162 (V): N 121.357 121.357 115.680 5.677 RESID 162 (V): HA 5.967 5.967 5.067 0.900 RESID 162 (V): C 170.928 170.928 174.350 -3.422 RESID 162 (V): CA 55.686 55.686 59.403 -3.717 RESID 162 (V): CB 33.842 33.842 35.944 -2.102 RESID 162 (V): H 8.453 8.453 8.767 -0.314 RESID 163 (D): N 119.088 119.088 122.482 -3.394 RESID 163 (D): HA 5.579 5.579 5.323 0.256 RESID 163 (D): C 172.563 172.563 175.394 -2.831 RESID 163 (D): CA 49.482 49.482 52.676 -3.195 RESID 163 (D): CB 42.463 42.463 45.243 -2.780 RESID 163 (D): H 9.233 9.233 8.115 1.118 RESID 164 (N): N 117.316 117.316 116.963 0.353 RESID 164 (N): HA 4.649 4.649 4.578 0.071 RESID 164 (N): C 170.940 170.940 174.572 -3.632 RESID 164 (N): CA 52.672 52.672 54.315 -1.643 RESID 164 (N): CB 35.395 35.395 37.651 -2.256 RESID 164 (N): H 9.864 9.864 8.855 1.009 RESID 165 (I): N 118.660 118.660 120.371 -1.711 RESID 165 (I): HA 5.439 5.439 4.579 0.860 RESID 165 (I): C 173.336 173.336 175.150 -1.814 RESID 165 (I): CA 59.155 59.155 62.066 -2.912 RESID 165 (I): CB 35.187 35.187 37.596 -2.409 RESID 165 (I): H 8.716 8.716 7.648 1.068 RESID 166 (K): N 127.896 127.896 125.714 2.182 RESID 166 (K): HA 5.178 5.178 5.155 0.023 RESID 166 (K): C 170.453 170.453 174.451 -3.998 RESID 166 (K): CA 52.524 52.524 53.943 -1.419 RESID 166 (K): CB 35.246 35.246 36.907 -1.661 RESID 166 (K): H 9.921 9.921 8.871 1.050 RESID 167 (L): N 120.747 120.747 121.203 -0.456 RESID 167 (L): HA 4.836 4.836 4.882 -0.046 RESID 167 (L): C 173.703 173.703 175.077 -1.374 RESID 167 (L): CA 50.579 50.579 53.129 -2.550 RESID 167 (L): CB 40.711 40.711 44.886 -4.176 RESID 167 (L): H 8.552 8.552 8.626 -0.074 RESID 168 (I): N 116.914 116.914 119.744 -2.830 RESID 168 (I): HA 4.989 4.989 4.895 0.094 RESID 168 (I): C 173.923 173.923 176.161 -2.238 RESID 168 (I): CA 57.376 57.376 58.362 -0.986 RESID 168 (I): CB 38.938 38.938 39.919 -0.981 RESID 168 (I): H 8.523 8.523 8.796 -0.273 RESID 169 (G): N 114.527 114.527 112.937 1.590 RESID 169 (G): C 169.252 169.252 172.811 -3.559 RESID 169 (G): CA 42.925 42.925 43.765 -0.840 RESID 169 (G): H 8.942 8.942 9.049 -0.107 RESID 170 (A): N 123.678 123.678 120.728 2.950 RESID 170 (A): HA 4.424 4.424 4.557 -0.133 RESID 170 (A): C 174.985 174.985 176.678 -1.693 RESID 170 (A): CA 49.344 49.344 51.634 -2.290 RESID 170 (A): CB 17.087 17.087 21.192 -4.105 RESID 170 (A): H 8.321 8.321 8.295 0.026 RESID 171 (L): N 122.139 122.139 123.179 -1.040 RESID 171 (L): HA 4.405 4.405 4.687 -0.282 RESID 171 (L): C 174.478 174.478 176.153 -1.675 RESID 171 (L): CA 52.634 52.634 55.485 -2.851 RESID 171 (L): CB 40.111 40.111 41.622 -1.511 RESID 171 (L): H 8.182 8.182 8.391 -0.209 N HA C CA CB H RESID 3 (S): -3.254 ----- -1.320 ----- ----- -0.271 RESID 6 (G): 1.599 ----- -2.870 -1.612 ----- -0.107 RESID 7 (E): -4.460 0.007 -2.886 -1.808 -1.666 0.028 RESID 8 (K): 3.861 -0.089 -2.735 -1.618 -1.277 -0.268 RESID 9 (M): 4.911 0.145 -2.380 -1.914 -4.748 0.358 RESID 10 (L): 2.803 0.049 -1.106 -2.417 -3.368 0.884 RESID 11 (D): 0.458 -0.048 -3.102 -0.231 -3.518 0.639 RESID 12 (D): 1.037 0.136 -1.121 -2.207 -3.085 -0.471 RESID 13 (F): 1.835 0.046 -3.499 -0.322 -4.379 1.342 RESID 14 (E): -4.343 0.440 -1.729 -4.726 -5.024 -0.385 RESID 15 (G): 2.166 ----- -1.295 -3.102 ----- 0.456 RESID 16 (V): 0.280 0.052 -2.860 -3.162 -1.645 0.034 RESID 17 (L): -1.820 0.164 -2.470 -2.512 -4.325 0.007 RESID 18 (N): 8.788 0.339 -3.153 -1.673 -1.993 1.221 RESID 19 (W): -1.308 -0.084 -2.639 -1.345 -2.852 -0.763 RESID 20 (G): 3.099 ----- -1.090 -3.824 ----- 0.509 RESID 21 (S): -1.389 0.246 -3.050 -1.323 -3.050 0.540 RESID 22 (Y): -1.980 0.349 -2.110 -3.660 -3.094 0.183 RESID 23 (S): -5.793 0.114 -3.932 -1.990 -3.532 -0.055 RESID 24 (G): -5.130 ----- -4.631 -2.390 ----- -0.151 RESID 25 (E): -5.193 -0.589 -2.674 -1.907 -4.500 1.310 RESID 26 (G): -5.520 ----- -2.693 -2.803 ----- -0.339 RESID 27 (A): 0.320 0.335 -1.474 -2.080 -3.248 -0.437 RESID 28 (K): -4.483 0.345 -4.035 -3.570 -0.326 -0.193 RESID 29 (V): -7.604 0.769 -5.471 -6.191 -0.970 -0.092 RESID 30 (S): 0.641 0.155 -1.996 -3.492 -3.024 0.381 RESID 31 (T): -2.224 0.204 -2.474 -3.812 -1.188 0.168 RESID 32 (K): -3.152 0.107 -3.221 -1.827 -2.162 -0.188 RESID 33 (I): 1.124 0.473 -2.570 -2.789 -3.603 0.218 RESID 34 (V): -2.536 0.158 -2.376 -2.878 -0.087 -0.143 RESID 35 (S): 0.203 0.142 ----- -0.885 -2.746 -0.092 RESID 36 (G): 2.840 ----- -2.931 -3.420 ----- 1.346 RESID 37 (K): 10.287 -0.911 -1.749 -2.331 -3.854 -0.392 RESID 38 (T): -1.748 -0.129 -1.946 -4.026 -2.562 -0.585 RESID 40 (N): 7.181 0.683 -1.592 -2.200 -2.417 2.111 RESID 41 (G): 5.246 ----- -5.394 -1.839 ----- 0.935 RESID 42 (M): -0.422 -0.301 -2.171 -2.452 -2.818 -1.019 RESID 43 (E): 2.764 -0.418 -1.528 -2.343 -3.350 0.314 RESID 44 (V): 10.010 -0.773 -1.876 -0.914 -6.105 0.130 RESID 45 (S): -1.068 -0.580 -2.029 -2.411 -3.829 -0.318 RESID 46 (Y): 1.338 -0.247 -2.068 -3.333 -3.609 -0.497 RESID 47 (T): -0.254 0.582 -2.604 -3.715 -0.940 0.919 RESID 48 (G): 0.822 ----- -1.904 -0.961 ----- -0.109 RESID 49 (T): -3.385 0.426 -1.480 -2.236 -1.859 1.074 RESID 51 (D): -1.038 0.219 -3.128 -1.812 -2.270 0.541 RESID 52 (G): -2.112 ----- -3.413 -2.185 ----- -0.660 RESID 53 (Y): -2.237 -0.435 -3.578 -4.290 -0.666 -1.331 RESID 54 (W): -6.059 -0.082 -3.458 -3.711 -1.970 -1.373 RESID 55 (G): 0.118 ----- -3.548 -1.678 ----- 0.049 RESID 56 (T): -1.282 1.042 -2.075 -4.302 -1.562 1.372 RESID 57 (V): -2.970 0.758 -4.647 -4.470 -2.427 0.453 RESID 58 (Y): 6.109 0.103 -1.121 -4.729 -6.345 -0.271 RESID 59 (S): 0.510 -0.436 -2.768 -0.667 -3.554 -0.046 RESID 60 (L): -2.075 -0.211 -2.274 -2.737 -2.614 -0.039 RESID 61 (P): ----- 0.076 -2.527 -2.531 -3.157 ----- RESID 62 (D): -2.802 0.034 -2.019 -3.635 -2.973 -1.085 RESID 63 (G): 1.116 ----- -2.318 -1.712 ----- -0.135 RESID 64 (D): -5.838 0.369 -1.529 -2.475 -3.772 -0.089 RESID 65 (W): 10.855 0.382 -3.418 -4.413 -2.381 1.796 RESID 66 (S): -1.925 -0.123 ----- -0.865 -1.622 0.214 RESID 70 (K): 1.681 0.345 -3.878 -3.589 -1.778 0.712 RESID 71 (I): -0.193 0.417 -4.694 -3.324 -1.834 -0.080 RESID 72 (S): 5.692 0.989 -2.622 -4.053 -2.388 0.875 RESID 73 (F): 1.392 0.100 -3.652 -1.873 -2.530 0.115 RESID 74 (D): -1.598 0.993 -1.143 -4.068 0.433 0.106 RESID 75 (I): -3.097 1.294 -2.076 -1.877 0.503 2.078 RESID 76 (K): -1.381 0.099 -1.820 -1.581 -1.829 0.496 RESID 77 (S): 4.439 0.583 -3.382 -3.459 -2.190 0.577 RESID 78 (V): 1.508 -0.019 -2.619 -2.258 -2.067 -0.161 RESID 79 (D): -1.007 0.061 -2.758 -2.397 -3.491 0.615 RESID 80 (G): -1.093 ----- -2.895 -2.526 ----- 0.194 RESID 81 (S): 0.967 0.069 -3.568 -2.730 -2.412 0.696 RESID 82 (A): 2.016 0.593 -3.960 -3.382 -2.704 0.226 RESID 83 (N): 0.949 0.283 -4.445 -2.274 0.086 0.092 RESID 84 (E): 5.967 0.280 -3.571 -1.316 -2.664 -0.390 RESID 85 (I): 4.377 -0.061 -2.169 -1.567 -1.118 0.736 RESID 86 (R): -1.788 0.461 -2.954 -1.492 -1.683 0.832 RESID 87 (F): 4.174 0.625 ----- -1.293 -0.062 0.463 RESID 88 (M): 10.950 0.542 -3.182 -3.764 -0.265 0.073 RESID 89 (I): 2.342 -0.704 -3.029 -0.479 -3.140 0.017 RESID 90 (A): 0.361 0.277 -0.355 -2.851 -3.517 -0.510 RESID 91 (E): -3.634 -0.010 -3.008 -2.653 -1.783 -0.266 RESID 92 (K): -4.367 0.095 -2.211 -2.468 -2.534 -0.619 RESID 93 (S): -1.848 -0.226 -1.102 -4.850 -2.033 -0.581 RESID 94 (I): 0.927 0.244 -2.355 -1.986 -2.049 0.736 RESID 95 (N): -2.057 0.185 -2.057 -3.387 -2.866 0.062 RESID 96 (G): -1.265 ----- -3.023 -2.090 ----- -0.725 RESID 97 (V): -0.748 -0.026 -1.715 -1.594 -3.067 0.390 RESID 98 (G): 0.345 ----- -2.897 -2.496 ----- 0.103 RESID 99 (D): -2.667 -0.285 -4.213 -2.823 -4.111 0.601 RESID 100 (G): 2.475 ----- -5.511 -5.199 ----- -0.545 RESID 101 (E): 0.034 0.014 -0.345 0.101 -1.407 0.843 RESID 102 (H): 1.218 0.571 0.172 -1.955 3.002 1.527 RESID 103 (W): 1.566 -0.496 -1.890 -1.160 -3.607 0.043 RESID 104 (V): -1.173 1.042 -1.133 -2.060 -0.100 1.064 RESID 105 (Y): 1.301 -0.003 -4.270 0.563 1.110 0.496 RESID 106 (S): 8.417 0.286 -3.390 -1.761 -2.689 -0.923 RESID 107 (I): -4.798 0.010 -2.869 -3.236 -3.608 0.753 RESID 108 (T): 4.836 0.088 -2.400 -2.108 -2.246 0.446 RESID 109 (P): ----- -0.354 -4.444 -2.633 -3.519 ----- RESID 110 (D): 3.534 0.277 -2.546 -3.401 -2.305 0.528 RESID 111 (S): -0.002 -0.499 ----- 0.619 -3.136 -0.048 RESID 112 (S): -0.508 -0.002 -2.631 -3.461 -1.879 -0.150 RESID 113 (W): -1.547 -0.060 -1.575 0.180 -2.261 -0.616 RESID 114 (K): 0.632 0.166 -3.162 -1.124 -1.473 0.149 RESID 115 (T): 1.899 0.748 -2.848 -3.031 -0.605 0.118 RESID 116 (I): 5.066 0.254 -4.394 -5.236 -2.936 0.898 RESID 117 (E): -4.579 0.598 -2.473 -4.561 -0.086 -0.221 RESID 118 (I): 0.109 0.188 -3.148 -1.498 -0.438 1.486 RESID 119 (P): ----- 0.410 -0.514 -3.599 -1.277 ----- RESID 120 (F): 4.783 0.986 -0.053 -2.382 -2.350 -0.211 RESID 121 (S): -1.813 0.585 0.656 -1.173 -3.861 0.301 RESID 122 (S): 2.010 1.010 -1.359 -1.336 -0.577 0.459 RESID 123 (F): -0.114 0.007 -2.925 -1.078 -0.262 -0.552 RESID 124 (R): -4.575 0.295 -1.936 -3.208 -4.213 0.689 RESID 125 (R): 5.585 -2.048 -1.571 1.042 -4.138 0.081 RESID 126 (R): 3.374 -0.213 -1.925 -0.789 -0.711 -0.341 RESID 127 (L): 10.428 0.040 -0.478 -1.836 -1.450 0.746 RESID 128 (D): -2.205 -0.124 -3.793 -1.505 -5.268 0.790 RESID 129 (Y): -4.132 -0.502 -4.066 -0.146 1.004 -1.000 RESID 130 (Q): -4.249 -0.463 -3.549 -3.053 -1.562 -1.893 RESID 132 (P): ----- 0.002 -2.087 -1.691 -3.190 ----- RESID 133 (G): -5.658 ----- -1.885 -1.467 ----- -0.421 RESID 134 (Q): -4.181 -0.062 -2.269 -0.299 -4.397 -0.115 RESID 135 (D): -5.235 -0.215 -0.867 -2.642 -4.726 0.475 RESID 136 (M): -10.195 -0.592 -2.308 1.179 -3.288 -1.060 RESID 137 (S): 3.240 0.015 -1.410 -1.366 -1.352 1.056 RESID 138 (G): 2.746 ----- -2.890 -1.567 ----- 1.845 RESID 139 (T): -1.605 -0.165 -5.227 -2.744 -2.016 0.901 RESID 140 (L): 9.563 -0.511 -3.390 -2.641 -5.819 -0.119 RESID 141 (D): 9.222 -0.050 -4.040 -1.780 -3.095 0.955 RESID 142 (L): -0.083 0.081 ----- -2.949 -1.521 -0.579 RESID 143 (D): -6.078 0.529 -2.374 -5.195 -3.407 0.150 RESID 144 (N): 4.649 0.331 -1.949 -2.777 -1.613 0.346 RESID 145 (I): 1.617 -0.692 -2.977 -1.793 -4.077 0.566 RESID 146 (D): -1.350 0.036 -2.613 -2.326 0.005 0.214 RESID 147 (S): -2.624 -0.216 -2.683 -2.624 -3.937 0.315 RESID 148 (I): -4.534 0.286 -2.336 -2.497 -3.013 -0.835 RESID 149 (H): -0.506 1.036 0.358 -2.911 -1.225 0.349 RESID 150 (F): -2.744 0.593 -1.704 -0.806 -2.636 0.668 RESID 151 (M): 1.275 -0.119 -4.008 -1.998 -2.895 0.801 RESID 152 (Y): -1.659 -0.837 -3.207 -1.888 -1.997 -2.128 RESID 153 (A): -1.845 -0.507 -2.086 -2.718 0.076 1.408 RESID 154 (N): -2.026 0.260 -0.134 -3.235 -3.052 -0.026 RESID 156 (K): -2.498 0.601 -2.085 -2.448 -2.354 0.239 RESID 157 (S): -1.263 1.261 -4.330 -3.308 -0.266 0.066 RESID 158 (G): -3.509 ----- -3.470 -1.266 ----- -1.249 RESID 159 (K): -4.003 0.220 -1.722 -2.019 -1.107 0.081 RESID 160 (F): 0.670 0.523 -5.420 -3.726 -4.589 -0.216 RESID 161 (V): 2.762 0.355 -4.237 -3.074 -1.692 0.908 RESID 162 (V): 5.677 0.900 -3.422 -3.717 -2.102 -0.314 RESID 163 (D): -3.394 0.256 -2.831 -3.195 -2.780 1.118 RESID 164 (N): 0.353 0.071 -3.632 -1.643 -2.256 1.009 RESID 165 (I): -1.711 0.860 -1.814 -2.912 -2.409 1.068 RESID 166 (K): 2.182 0.023 -3.998 -1.419 -1.661 1.050 RESID 167 (L): -0.456 -0.046 -1.374 -2.550 -4.176 -0.074 RESID 168 (I): -2.830 0.094 -2.238 -0.986 -0.981 -0.273 RESID 169 (G): 1.590 ----- -3.559 -0.840 ----- -0.107 RESID 170 (A): 2.950 -0.133 -1.693 -2.290 -4.105 0.026 RESID 171 (L): -1.040 -0.282 -1.675 -2.851 -1.511 -0.209 DATA CS_STAT_INFO N RMS: 3.930 ppm Count: 157 Average Difference: -0.107 +/- 3.941 ppm DATA CS_STAT_INFO HA RMS: 0.505 ppm Count: 179 Average Difference: -0.102 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 2.852 ppm Count: 156 Average Difference: 2.596 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 2.680 ppm Count: 160 Average Difference: 2.368 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 2.790 ppm Count: 141 Average Difference: 2.349 +/- 1.511 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 157 Average Difference: -0.186 +/- 0.717 ppm