For BMRB entry 25482: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 121.343 8.033 RESID 2 (D): HA 5.596 5.596 5.328 0.268 RESID 2 (D): CA 53.836 53.836 53.293 0.543 RESID 2 (D): CB 43.829 43.829 44.451 -0.622 RESID 2 (D): H 9.699 9.699 8.149 1.550 RESID 3 (A): N 118.044 118.044 121.830 -3.786 RESID 3 (A): HA 5.754 5.754 4.778 0.976 RESID 3 (A): CA 49.866 49.866 50.603 -0.737 RESID 3 (A): CB 24.963 24.963 22.375 2.588 RESID 3 (A): H 8.944 8.944 8.905 0.039 RESID 4 (L): N 123.662 123.662 125.272 -1.610 RESID 4 (L): HA 5.504 5.504 5.674 -0.170 RESID 4 (L): CA 52.626 52.626 53.337 -0.712 RESID 4 (L): CB 45.856 45.856 45.505 0.351 RESID 4 (L): H 9.674 9.674 8.926 0.748 RESID 5 (I): N 124.004 124.004 126.995 -2.991 RESID 5 (I): HA 4.879 4.879 4.456 0.423 RESID 5 (I): CA 59.366 59.366 60.384 -1.018 RESID 5 (I): CB 38.715 38.715 38.801 -0.086 RESID 5 (I): H 9.470 9.470 9.252 0.218 RESID 6 (M): N 126.181 126.181 126.147 0.034 RESID 6 (M): HA 4.594 4.594 5.246 -0.652 RESID 6 (M): CA 54.699 54.699 54.338 0.361 RESID 6 (M): CB 32.126 32.126 32.227 -0.101 RESID 6 (M): H 8.631 8.631 8.124 0.507 RESID 7 (A): N 130.960 130.960 126.001 4.959 RESID 7 (A): HA 4.756 4.756 4.845 -0.089 RESID 7 (A): CA 51.103 51.103 51.358 -0.255 RESID 7 (A): CB 19.036 19.036 20.084 -1.048 RESID 7 (A): H 8.401 8.401 8.346 0.055 RESID 8 (G): N 104.612 104.612 109.662 -5.050 RESID 8 (G): CA 45.373 45.373 44.648 0.725 RESID 8 (G): H 8.134 8.134 8.509 -0.375 RESID 20 (P): HA 4.249 4.249 4.567 -0.318 RESID 20 (P): CA 65.266 65.266 64.061 1.206 RESID 20 (P): CB 32.111 32.111 32.313 -0.202 RESID 21 (L): N 109.333 109.333 117.993 -8.660 RESID 21 (L): HA 4.285 4.285 4.281 0.004 RESID 21 (L): CA 52.514 52.514 53.554 -1.040 RESID 21 (L): CB 41.059 41.059 41.224 -0.165 RESID 21 (L): H 7.497 7.497 7.835 -0.338 RESID 22 (I): N 122.694 122.694 121.884 0.810 RESID 22 (I): HA 3.625 3.625 3.912 -0.287 RESID 22 (I): CA 62.818 62.818 62.143 0.675 RESID 22 (I): CB 38.046 38.046 37.746 0.300 RESID 22 (I): H 7.550 7.550 7.198 0.352 RESID 23 (K): N 124.165 124.165 127.909 -3.744 RESID 23 (K): HA 4.634 4.634 5.076 -0.442 RESID 23 (K): CA 55.008 55.008 55.038 -0.030 RESID 23 (K): CB 33.136 33.136 34.196 -1.060 RESID 23 (K): H 7.973 7.973 8.319 -0.346 RESID 24 (L): N 124.041 124.041 125.196 -1.155 RESID 24 (L): HA 4.688 4.688 4.760 -0.072 RESID 24 (L): CA 53.800 53.800 54.779 -0.979 RESID 24 (L): CB 44.599 44.599 44.223 0.376 RESID 24 (L): H 9.010 9.010 9.255 -0.245 RESID 25 (C): HA 3.989 3.989 4.114 -0.125 RESID 25 (C): CA 59.797 59.797 60.100 -0.303 RESID 25 (C): CB 26.086 26.086 26.429 -0.343 RESID 25 (C): H 8.445 8.445 9.419 -0.974 RESID 26 (G): CA 45.369 45.369 44.877 0.492 RESID 26 (G): H 8.564 8.564 8.277 0.287 RESID 27 (R): N 119.594 119.594 121.025 -1.431 RESID 27 (R): HA 4.829 4.829 4.656 0.173 RESID 27 (R): CA 53.755 53.755 54.386 -0.631 RESID 27 (R): CB 32.609 32.609 33.441 -0.832 RESID 27 (R): H 7.601 7.601 7.717 -0.116 RESID 28 (C): N 121.233 121.233 118.704 2.529 RESID 28 (C): HA 4.372 4.372 4.612 -0.240 RESID 28 (C): CA 59.667 59.667 59.713 -0.046 RESID 28 (C): CB 27.708 27.708 28.537 -0.829 RESID 28 (C): H 8.541 8.541 9.021 -0.480 RESID 29 (L): N 124.858 124.858 124.615 0.243 RESID 29 (L): HA 4.244 4.244 4.083 0.161 RESID 29 (L): CA 58.820 58.820 58.758 0.062 RESID 29 (L): CB 41.126 41.126 42.127 -1.001 RESID 29 (L): H 8.727 8.727 8.466 0.261 RESID 30 (I): N 113.730 113.730 119.421 -5.691 RESID 30 (I): HA 4.280 4.280 3.760 0.520 RESID 30 (I): CA 63.425 63.425 64.899 -1.474 RESID 30 (I): CB 38.230 38.230 37.994 0.236 RESID 30 (I): H 8.965 8.965 8.180 0.785 RESID 31 (D): N 123.420 123.420 121.358 2.062 RESID 31 (D): HA 4.398 4.398 4.583 -0.185 RESID 31 (D): CA 57.632 57.632 57.902 -0.270 RESID 31 (D): CB 40.161 40.161 40.845 -0.684 RESID 31 (D): H 8.086 8.086 7.692 0.394 RESID 32 (Y): N 116.041 116.041 118.900 -2.859 RESID 32 (Y): HA 4.141 4.141 4.273 -0.132 RESID 32 (Y): CA 61.150 61.150 61.660 -0.510 RESID 32 (Y): CB 36.828 36.828 38.553 -1.725 RESID 32 (Y): H 8.007 8.007 8.229 -0.222 RESID 33 (V): N 119.618 119.618 119.050 0.568 RESID 33 (V): HA 4.027 4.027 3.805 0.222 RESID 33 (V): CA 64.307 64.307 66.285 -1.978 RESID 33 (V): CB 33.005 33.005 32.020 0.985 RESID 33 (V): H 7.584 7.584 7.867 -0.283 RESID 34 (V): N 117.527 117.527 118.825 -1.298 RESID 34 (V): HA 3.197 3.197 3.618 -0.421 RESID 34 (V): CA 67.025 67.025 65.851 1.174 RESID 34 (V): CB 31.977 31.977 31.451 0.526 RESID 34 (V): H 8.127 8.127 8.587 -0.460 RESID 35 (S): N 110.295 110.295 116.415 -6.120 RESID 35 (S): HA 4.202 4.202 4.304 -0.102 RESID 35 (S): CA 64.005 64.005 64.013 -0.008 RESID 35 (S): CB 60.590 60.590 61.472 -0.882 RESID 35 (S): H 7.718 7.718 8.240 -0.522 RESID 36 (P): HA 4.292 4.292 4.266 0.026 RESID 36 (P): CA 65.311 65.311 65.698 -0.387 RESID 36 (P): CB 30.416 30.416 31.508 -1.092 RESID 37 (L): N 117.720 117.720 117.930 -0.210 RESID 37 (L): HA 3.907 3.907 4.087 -0.180 RESID 37 (L): CA 57.736 57.736 57.578 0.158 RESID 37 (L): CB 41.692 41.692 41.744 -0.052 RESID 37 (L): H 6.761 6.761 7.362 -0.601 RESID 38 (L): N 121.961 121.961 119.902 2.059 RESID 38 (L): HA 4.020 4.020 3.980 0.040 RESID 38 (L): CA 57.149 57.149 57.790 -0.641 RESID 38 (L): CB 42.207 42.207 42.228 -0.021 RESID 38 (L): H 8.318 8.318 8.529 -0.211 RESID 39 (K): N 115.820 115.820 115.126 0.694 RESID 39 (K): HA 4.432 4.432 4.178 0.254 RESID 39 (K): CA 55.708 55.708 57.081 -1.373 RESID 39 (K): CB 32.728 32.728 32.599 0.129 RESID 39 (K): H 6.960 6.960 7.717 -0.757 RESID 40 (S): N 117.398 117.398 116.734 0.664 RESID 40 (S): HA 4.702 4.702 4.502 0.200 RESID 40 (S): CA 58.644 58.644 57.929 0.715 RESID 40 (S): CB 65.644 65.644 64.681 0.963 RESID 40 (S): H 7.501 7.501 7.637 -0.136 RESID 41 (K): N 114.948 114.948 120.416 -5.468 RESID 41 (K): HA 4.421 4.421 4.140 0.281 RESID 41 (K): CA 56.001 56.001 58.173 -2.172 RESID 41 (K): CB 32.160 32.160 32.690 -0.530 RESID 41 (K): H 9.057 9.057 8.509 0.548 RESID 42 (V): N 121.283 121.283 118.507 2.776 RESID 42 (V): HA 4.293 4.293 4.066 0.227 RESID 42 (V): CA 62.265 62.265 62.856 -0.591 RESID 42 (V): CB 31.859 31.859 32.926 -1.067 RESID 42 (V): H 7.920 7.920 7.410 0.510 RESID 43 (N): N 122.386 122.386 126.643 -4.257 RESID 43 (N): HA 4.881 4.881 4.639 0.242 RESID 43 (N): CA 54.629 54.629 55.301 -0.672 RESID 43 (N): CB 38.734 38.734 39.877 -1.143 RESID 43 (N): H 8.334 8.334 8.142 0.192 RESID 44 (N): N 117.830 117.830 117.403 0.427 RESID 44 (N): HA 4.968 4.968 4.916 0.052 RESID 44 (N): CA 52.541 52.541 53.130 -0.589 RESID 44 (N): CB 40.729 40.729 40.788 -0.059 RESID 44 (N): H 8.420 8.420 7.865 0.555 RESID 45 (I): N 121.083 121.083 120.983 0.100 RESID 45 (I): HA 4.419 4.419 4.576 -0.157 RESID 45 (I): CA 60.335 60.335 58.628 1.707 RESID 45 (I): CB 40.300 40.300 37.694 2.606 RESID 45 (I): H 8.617 8.617 8.919 -0.302 RESID 46 (F): N 126.956 126.956 127.372 -0.416 RESID 46 (F): HA 5.383 5.383 5.434 -0.051 RESID 46 (F): CA 55.166 55.166 56.278 -1.112 RESID 46 (F): CB 40.822 40.822 40.397 0.425 RESID 46 (F): H 9.487 9.487 9.554 -0.067 RESID 47 (I): N 121.877 121.877 125.767 -3.890 RESID 47 (I): HA 4.689 4.689 4.860 -0.171 RESID 47 (I): CA 60.513 60.513 60.101 0.412 RESID 47 (I): CB 39.388 39.388 39.633 -0.244 RESID 47 (I): H 9.123 9.123 9.295 -0.172 RESID 48 (A): N 130.572 130.572 132.132 -1.560 RESID 48 (A): HA 5.133 5.133 4.959 0.174 RESID 48 (A): CA 50.586 50.586 51.070 -0.484 RESID 48 (A): CB 19.697 19.697 20.470 -0.773 RESID 48 (A): H 8.909 8.909 8.886 0.023 RESID 49 (T): N 112.361 112.361 113.641 -1.280 RESID 49 (T): HA 4.351 4.351 5.136 -0.785 RESID 49 (T): CA 60.038 60.038 59.969 0.069 RESID 49 (T): CB 70.350 70.350 72.312 -1.962 RESID 49 (T): H 8.479 8.479 8.806 -0.327 RESID 50 (S): N 117.929 117.929 115.064 2.865 RESID 50 (S): HA 5.504 5.504 5.463 0.041 RESID 50 (S): CA 57.173 57.173 55.137 2.036 RESID 50 (S): CB 66.004 66.004 64.866 1.138 RESID 50 (S): H 8.224 8.224 8.166 0.058 RESID 51 (P): HA 4.448 4.448 4.364 0.084 RESID 51 (P): CA 64.248 64.248 64.776 -0.528 RESID 51 (P): CB 31.454 31.454 32.031 -0.577 RESID 52 (N): N 111.328 111.328 115.283 -3.955 RESID 52 (N): HA 4.715 4.715 4.744 -0.029 RESID 52 (N): CA 53.674 53.674 54.465 -0.791 RESID 52 (N): CB 39.388 39.388 38.795 0.593 RESID 52 (N): H 8.126 8.126 8.684 -0.558 RESID 53 (T): N 111.069 111.069 110.610 0.459 RESID 53 (T): HA 4.785 4.785 4.746 0.039 RESID 53 (T): CA 58.435 58.435 59.301 -0.866 RESID 53 (T): CB 69.350 69.350 69.387 -0.037 RESID 53 (T): H 8.015 8.015 7.735 0.280 RESID 54 (P): HA 4.504 4.504 5.001 -0.497 RESID 54 (P): CA 65.108 65.108 62.248 2.860 RESID 54 (P): CB 31.351 31.351 32.177 -0.826 RESID 55 (K): N 123.727 123.727 121.001 2.726 RESID 55 (K): HA 4.165 4.165 4.465 -0.300 RESID 55 (K): CA 58.635 58.635 57.566 1.069 RESID 55 (K): CB 30.000 30.000 33.690 -3.690 RESID 55 (K): H 10.670 10.670 7.864 2.806 RESID 56 (T): N 125.333 125.333 118.681 6.652 RESID 56 (T): HA 3.891 3.891 4.139 -0.248 RESID 56 (T): CA 68.413 68.413 66.783 1.630 RESID 56 (T): CB 67.546 67.546 68.570 -1.024 RESID 56 (T): H 9.850 9.850 8.223 1.627 RESID 57 (K): N 121.681 121.681 121.357 0.324 RESID 57 (K): HA 3.710 3.710 3.909 -0.199 RESID 57 (K): CA 60.784 60.784 60.720 0.064 RESID 57 (K): CB 31.427 31.427 32.345 -0.918 RESID 57 (K): H 7.489 7.489 7.701 -0.212 RESID 58 (E): N 116.752 116.752 118.005 -1.253 RESID 58 (E): HA 3.992 3.992 4.047 -0.055 RESID 58 (E): CA 59.122 59.122 59.155 -0.033 RESID 58 (E): CB 29.750 29.750 28.553 1.197 RESID 58 (E): H 7.508 7.508 8.197 -0.689 RESID 59 (Y): N 120.756 120.756 122.256 -1.500 RESID 59 (Y): HA 4.283 4.283 4.146 0.137 RESID 59 (Y): CA 61.114 61.114 61.497 -0.383 RESID 59 (Y): CB 38.810 38.810 38.683 0.127 RESID 59 (Y): H 8.565 8.565 7.969 0.596 RESID 60 (I): N 119.251 119.251 119.296 -0.045 RESID 60 (I): HA 3.516 3.516 3.286 0.230 RESID 60 (I): CA 63.139 63.139 66.130 -2.991 RESID 60 (I): CB 35.996 35.996 37.752 -1.756 RESID 60 (I): H 8.588 8.588 8.685 -0.097 RESID 61 (N): N 115.246 115.246 118.170 -2.924 RESID 61 (N): HA 4.425 4.425 4.322 0.103 RESID 61 (N): CA 54.931 54.931 56.801 -1.870 RESID 61 (N): CB 38.275 38.275 38.786 -0.511 RESID 61 (N): H 7.901 7.901 8.627 -0.727 RESID 62 (S): N 112.103 112.103 115.465 -3.362 RESID 62 (S): HA 4.418 4.418 4.199 0.219 RESID 62 (S): CA 59.613 59.613 61.415 -1.802 RESID 62 (S): CB 63.530 63.530 63.080 0.451 RESID 62 (S): H 7.519 7.519 7.676 -0.157 RESID 63 (A): N 123.469 123.469 124.572 -1.103 RESID 63 (A): HA 3.896 3.896 3.810 0.086 RESID 63 (A): CA 54.030 54.030 53.935 0.095 RESID 63 (A): CB 18.255 18.255 18.058 0.197 RESID 63 (A): H 8.785 8.785 7.748 1.037 RESID 64 (Y): N 113.136 113.136 115.093 -1.957 RESID 64 (Y): HA 4.832 4.832 4.779 0.053 RESID 64 (Y): CA 57.011 57.011 55.771 1.240 RESID 64 (Y): CB 36.310 36.310 36.660 -0.350 RESID 64 (Y): H 7.741 7.741 7.723 0.018 RESID 65 (K): N 119.743 119.743 120.102 -0.359 RESID 65 (K): HA 4.075 4.075 4.277 -0.202 RESID 65 (K): CA 58.575 58.575 59.375 -0.800 RESID 65 (K): CB 31.809 31.809 32.436 -0.627 RESID 65 (K): H 6.710 6.710 7.350 -0.640 RESID 66 (D): N 116.236 116.236 116.652 -0.416 RESID 66 (D): HA 4.518 4.518 4.519 -0.001 RESID 66 (D): CA 54.885 54.885 53.329 1.556 RESID 66 (D): CB 40.148 40.148 40.896 -0.748 RESID 66 (D): H 8.464 8.464 8.093 0.371 RESID 67 (Y): N 120.165 120.165 117.017 3.148 RESID 67 (Y): HA 4.556 4.556 4.266 0.290 RESID 67 (Y): CA 57.157 57.157 57.961 -0.803 RESID 67 (Y): CB 37.435 37.435 37.753 -0.318 RESID 67 (Y): H 7.772 7.772 7.740 0.032 RESID 68 (K): HA 4.215 4.215 4.210 0.005 RESID 68 (K): CA 57.142 57.142 57.256 -0.114 RESID 68 (K): CB 31.845 31.845 32.340 -0.496 RESID 68 (K): H 8.189 8.189 8.729 -0.540 RESID 69 (N): N 113.782 113.782 114.929 -1.147 RESID 69 (N): HA 4.570 4.570 4.752 -0.182 RESID 69 (N): CA 52.516 52.516 52.356 0.160 RESID 69 (N): CB 36.781 36.781 39.234 -2.453 RESID 69 (N): H 8.694 8.694 8.171 0.523 RESID 70 (I): N 119.594 119.594 120.512 -0.918 RESID 70 (I): HA 4.926 4.926 4.323 0.603 RESID 70 (I): CA 60.076 60.076 60.898 -0.822 RESID 70 (I): CB 38.398 38.398 38.300 0.098 RESID 70 (I): H 7.065 7.065 7.603 -0.538 RESID 71 (V): N 128.247 128.247 128.503 -0.256 RESID 71 (V): HA 4.129 4.129 4.118 0.011 RESID 71 (V): CA 60.411 60.411 60.701 -0.290 RESID 71 (V): CB 35.334 35.334 35.342 -0.008 RESID 71 (V): H 8.254 8.254 9.066 -0.812 RESID 72 (V): N 126.351 126.351 127.812 -1.461 RESID 72 (V): HA 4.757 4.757 4.658 0.099 RESID 72 (V): CA 61.504 61.504 60.749 0.755 RESID 72 (V): CB 32.003 32.003 33.443 -1.440 RESID 72 (V): H 8.400 8.400 8.206 0.194 RESID 73 (I): N 125.755 125.755 125.110 0.645 RESID 73 (I): HA 4.300 4.300 4.703 -0.403 RESID 73 (I): CA 59.410 59.410 58.959 0.451 RESID 73 (I): CB 41.035 41.035 42.041 -1.006 RESID 73 (I): H 8.918 8.918 9.008 -0.090 RESID 74 (D): N 122.997 122.997 122.625 0.372 RESID 74 (D): HA 4.940 4.940 5.510 -0.570 RESID 74 (D): CA 53.782 53.782 53.109 0.673 RESID 74 (D): CB 42.226 42.226 42.662 -0.436 RESID 74 (D): H 8.118 8.118 8.330 -0.212 RESID 75 (T): N 114.040 114.040 117.667 -3.627 RESID 75 (T): HA 4.825 4.825 4.630 0.195 RESID 75 (T): CA 59.764 59.764 60.959 -1.195 RESID 75 (T): CB 71.822 71.822 71.861 -0.039 RESID 75 (T): H 8.584 8.584 8.979 -0.395 RESID 76 (S): N 115.619 115.619 118.248 -2.629 RESID 76 (S): HA 4.285 4.285 4.377 -0.092 RESID 76 (S): CA 60.943 60.943 60.050 0.893 RESID 76 (S): CB 62.652 62.652 62.647 0.005 RESID 76 (S): H 10.293 10.293 8.826 1.467 RESID 77 (G): N 111.069 111.069 111.205 -0.136 RESID 77 (G): CA 47.014 47.014 47.218 -0.204 RESID 77 (G): H 8.437 8.437 8.479 -0.042 RESID 78 (K): N 120.110 120.110 122.665 -2.555 RESID 78 (K): HA 4.084 4.084 4.171 -0.087 RESID 78 (K): CA 57.171 57.171 57.790 -0.619 RESID 78 (K): CB 32.535 32.535 32.941 -0.406 RESID 78 (K): H 8.821 8.821 7.673 1.148 RESID 79 (G): N 105.830 105.830 106.651 -0.821 RESID 79 (G): CA 44.618 44.618 44.207 0.411 RESID 79 (G): H 7.314 7.314 8.454 -1.140 RESID 80 (Y): HA 4.088 4.088 4.118 -0.030 RESID 80 (Y): CA 62.555 62.555 62.363 0.192 RESID 80 (Y): CB 38.501 38.501 38.545 -0.044 RESID 80 (Y): H 8.804 8.804 8.969 -0.165 RESID 81 (I): N 117.442 117.442 113.653 3.789 RESID 81 (I): HA 3.616 3.616 3.785 -0.169 RESID 81 (I): CA 62.719 62.719 64.230 -1.511 RESID 81 (I): CB 36.908 36.908 37.596 -0.688 RESID 81 (I): H 8.205 8.205 8.161 0.044 RESID 82 (E): N 121.402 121.402 121.708 -0.306 RESID 82 (E): HA 3.909 3.909 3.945 -0.036 RESID 82 (E): CA 60.528 60.528 59.885 0.643 RESID 82 (E): CB 28.496 28.496 28.872 -0.376 RESID 82 (E): H 8.804 8.804 8.054 0.750 RESID 83 (D): N 120.627 120.627 120.825 -0.198 RESID 83 (D): HA 4.425 4.425 4.399 0.026 RESID 83 (D): CA 57.025 57.025 57.006 0.019 RESID 83 (D): CB 39.565 39.565 41.090 -1.525 RESID 83 (D): H 8.672 8.672 8.347 0.325 RESID 84 (L): N 122.103 122.103 120.727 1.376 RESID 84 (L): HA 3.726 3.726 3.925 -0.199 RESID 84 (L): CA 58.644 58.644 58.118 0.526 RESID 84 (L): CB 41.418 41.418 40.965 0.453 RESID 84 (L): H 8.355 8.355 7.900 0.455 RESID 85 (N): N 116.365 116.365 117.557 -1.192 RESID 85 (N): HA 4.441 4.441 4.234 0.207 RESID 85 (N): CA 55.933 55.933 56.722 -0.789 RESID 85 (N): CB 38.236 38.236 38.323 -0.087 RESID 85 (N): H 8.225 8.225 8.459 -0.234 RESID 86 (E): N 118.561 118.561 120.467 -1.906 RESID 86 (E): HA 4.211 4.211 3.801 0.410 RESID 86 (E): CA 58.403 58.403 58.731 -0.328 RESID 86 (E): CB 30.150 30.150 29.257 0.893 RESID 86 (E): H 7.788 7.788 7.948 -0.160 RESID 87 (C): N 115.977 115.977 117.700 -1.723 RESID 87 (C): HA 4.534 4.534 4.035 0.499 RESID 87 (C): CA 60.840 60.840 64.533 -3.693 RESID 87 (C): CB 29.156 29.156 27.864 1.292 RESID 87 (C): H 7.906 7.906 8.465 -0.559 RESID 88 (I): N 117.140 117.140 115.712 1.428 RESID 88 (I): HA 3.651 3.651 4.260 -0.609 RESID 88 (I): CA 65.618 65.618 64.000 1.618 RESID 88 (I): CB 38.409 38.409 37.462 0.948 RESID 88 (I): H 7.439 7.439 8.296 -0.857 RESID 89 (G): N 103.966 103.966 105.892 -1.926 RESID 89 (G): CA 45.438 45.438 45.258 0.180 RESID 89 (G): H 8.076 8.076 7.464 0.612 RESID 90 (Y): N 117.134 117.134 117.845 -0.711 RESID 90 (Y): HA 3.754 3.754 4.517 -0.763 RESID 90 (Y): CA 58.747 58.747 57.409 1.338 RESID 90 (Y): CB 36.461 36.461 39.498 -3.037 RESID 90 (Y): H 7.435 7.435 7.225 0.210 RESID 91 (F): N 117.317 117.317 118.992 -1.675 RESID 91 (F): HA 4.509 4.509 4.409 0.100 RESID 91 (F): CA 56.909 56.909 58.620 -1.711 RESID 91 (F): CB 42.589 42.589 39.490 3.099 RESID 91 (F): H 7.426 7.426 7.591 -0.165 RESID 92 (S): HA 4.602 4.602 4.519 0.083 RESID 92 (S): H 8.646 8.646 8.682 -0.036 RESID 93 (E): N 121.680 121.680 120.369 1.311 RESID 93 (E): HA 4.887 4.887 4.754 0.133 RESID 93 (E): CA 53.750 53.750 53.339 0.411 RESID 93 (E): CB 31.179 31.179 32.199 -1.020 RESID 93 (E): H 8.049 8.049 7.771 0.278 RESID 94 (P): HA 4.845 4.845 4.425 0.420 RESID 94 (P): CA 64.039 64.039 63.345 0.694 RESID 94 (P): CB 31.436 31.436 32.146 -0.710 RESID 95 (F): N 121.556 121.556 119.100 2.456 RESID 95 (F): HA 5.059 5.059 5.236 -0.177 RESID 95 (F): CA 54.374 54.374 55.445 -1.071 RESID 95 (F): CB 42.574 42.574 41.807 0.767 RESID 95 (F): H 8.671 8.671 7.550 1.121 RESID 96 (L): N 121.432 121.432 121.598 -0.166 RESID 96 (L): HA 4.588 4.588 5.014 -0.426 RESID 96 (L): CA 53.868 53.868 53.584 0.284 RESID 96 (L): CB 44.598 44.598 44.260 0.338 RESID 96 (L): H 8.198 8.198 9.001 -0.803 RESID 97 (V): N 126.078 126.078 125.966 0.112 RESID 97 (V): HA 5.086 5.086 4.429 0.657 RESID 97 (V): CA 61.380 61.380 61.667 -0.287 RESID 97 (V): CB 33.388 33.388 33.154 0.234 RESID 97 (V): H 9.421 9.421 9.095 0.326 RESID 98 (V): N 123.693 123.693 120.372 3.321 RESID 98 (V): HA 4.919 4.919 4.859 0.060 RESID 98 (V): CA 59.293 59.293 58.929 0.364 RESID 98 (V): CB 35.492 35.492 35.705 -0.213 RESID 98 (V): H 9.114 9.114 8.153 0.961 RESID 99 (S): N 118.500 118.500 116.040 2.460 RESID 99 (S): HA 4.687 4.687 5.085 -0.398 RESID 99 (S): CA 58.438 58.438 57.261 1.177 RESID 99 (S): CB 63.916 63.916 64.882 -0.966 RESID 99 (S): H 7.687 7.687 8.667 -0.980 RESID 100 (S): N 111.974 111.974 118.860 -6.886 RESID 100 (S): HA 4.049 4.049 4.330 -0.281 RESID 100 (S): CA 58.854 58.854 60.279 -1.425 RESID 100 (S): CB 64.005 64.005 63.365 0.640 RESID 100 (S): H 7.671 7.671 9.146 -1.475 RESID 101 (D): N 115.977 115.977 118.750 -2.773 RESID 101 (D): HA 4.604 4.604 4.661 -0.057 RESID 101 (D): CA 51.985 51.985 53.256 -1.271 RESID 101 (D): CB 40.731 40.731 39.943 0.788 RESID 101 (D): H 7.666 7.666 8.339 -0.673 RESID 102 (L): N 117.011 117.011 120.974 -3.963 RESID 102 (L): HA 4.529 4.529 4.747 -0.218 RESID 102 (L): CA 54.199 54.199 54.385 -0.186 RESID 102 (L): CB 44.314 44.314 42.014 2.300 RESID 102 (L): H 6.296 6.296 7.272 -0.976 RESID 103 (I): HA 4.290 4.290 4.386 -0.096 RESID 103 (I): H 8.495 8.495 8.830 -0.335 RESID 104 (N): HA 4.712 4.712 4.755 -0.043 RESID 104 (N): CA 53.430 53.430 53.204 0.226 RESID 104 (N): CB 38.660 38.660 40.967 -2.307 RESID 104 (N): H 8.043 8.043 8.582 -0.539 RESID 105 (L): HA 5.089 5.089 4.529 0.560 RESID 105 (L): CA 53.310 53.310 55.687 -2.377 RESID 105 (L): CB 46.215 46.215 42.532 3.683 RESID 105 (L): H 8.469 8.469 8.689 -0.220 RESID 106 (K): HA 4.286 4.286 4.336 -0.050 RESID 106 (K): CA 56.840 56.840 57.106 -0.266 RESID 106 (K): CB 32.830 32.830 32.377 0.454 RESID 106 (K): H 9.287 9.287 8.728 0.559 RESID 107 (S): N 118.638 118.638 114.900 3.738 RESID 107 (S): HA 3.986 3.986 4.106 -0.120 RESID 107 (S): CA 58.570 58.570 61.407 -2.837 RESID 107 (S): H 8.600 8.600 8.453 0.147 RESID 108 (K): N 118.990 118.990 120.010 -1.020 RESID 108 (K): HA 3.960 3.960 4.287 -0.327 RESID 108 (K): CA 59.433 59.433 58.557 0.876 RESID 108 (K): CB 31.959 31.959 32.330 -0.371 RESID 108 (K): H 6.275 6.275 8.144 -1.869 RESID 109 (I): N 118.431 118.431 121.848 -3.417 RESID 109 (I): HA 3.862 3.862 3.924 -0.062 RESID 109 (I): CA 62.903 62.903 62.482 0.421 RESID 109 (I): CB 37.931 37.931 37.056 0.875 RESID 109 (I): H 6.857 6.857 7.420 -0.563 RESID 110 (I): N 119.852 119.852 120.766 -0.914 RESID 110 (I): HA 3.385 3.385 3.480 -0.095 RESID 110 (I): CA 64.875 64.875 66.351 -1.476 RESID 110 (I): CB 37.204 37.204 37.480 -0.276 RESID 110 (I): H 7.420 7.420 8.856 -1.436 RESID 111 (N): N 117.216 117.216 118.275 -1.059 RESID 111 (N): HA 4.191 4.191 4.477 -0.286 RESID 111 (N): CA 55.677 55.677 56.765 -1.088 RESID 111 (N): CB 36.734 36.734 38.291 -1.557 RESID 111 (N): H 8.428 8.428 7.721 0.707 RESID 112 (S): N 114.401 114.401 116.813 -2.412 RESID 112 (S): HA 4.319 4.319 4.221 0.098 RESID 112 (S): CA 61.571 61.571 62.435 -0.864 RESID 112 (S): CB 62.604 62.604 63.117 -0.513 RESID 112 (S): H 7.696 7.696 8.058 -0.362 RESID 113 (I): N 125.705 125.705 122.759 2.946 RESID 113 (I): HA 3.560 3.560 3.901 -0.341 RESID 113 (I): CA 65.327 65.327 63.825 1.502 RESID 113 (I): CB 38.280 38.280 36.859 1.421 RESID 113 (I): H 7.871 7.871 8.556 -0.685 RESID 114 (V): N 119.594 119.594 120.708 -1.114 RESID 114 (V): HA 3.245 3.245 3.847 -0.602 RESID 114 (V): CA 67.082 67.082 67.815 -0.733 RESID 114 (V): CB 32.242 32.242 31.604 0.638 RESID 114 (V): H 7.965 7.965 7.968 -0.003 RESID 115 (D): N 115.590 115.590 119.996 -4.406 RESID 115 (D): HA 4.492 4.492 4.417 0.075 RESID 115 (D): CA 56.956 56.956 57.569 -0.612 RESID 115 (D): CB 39.678 39.678 41.017 -1.339 RESID 115 (D): H 8.170 8.170 8.098 0.072 RESID 116 (Y): N 122.848 122.848 121.336 1.512 RESID 116 (Y): HA 4.138 4.138 4.165 -0.027 RESID 116 (Y): CA 61.345 61.345 61.975 -0.630 RESID 116 (Y): CB 38.351 38.351 38.774 -0.423 RESID 116 (Y): H 8.421 8.421 8.390 0.031 RESID 117 (F): N 118.351 118.351 120.598 -2.247 RESID 117 (F): HA 3.801 3.801 4.048 -0.247 RESID 117 (F): CA 62.315 62.315 61.536 0.779 RESID 117 (F): CB 38.226 38.226 38.769 -0.543 RESID 117 (F): H 8.552 8.552 8.804 -0.252 RESID 118 (Y): N 114.815 114.815 118.166 -3.351 RESID 118 (Y): HA 4.041 4.041 3.795 0.246 RESID 118 (Y): CA 61.353 61.353 62.509 -1.156 RESID 118 (Y): CB 36.770 36.770 37.818 -1.048 RESID 118 (Y): H 7.819 7.819 8.535 -0.716 RESID 119 (C): N 120.627 120.627 117.719 2.908 RESID 119 (C): HA 4.094 4.094 3.963 0.131 RESID 119 (C): CA 62.453 62.453 64.328 -1.875 RESID 119 (C): CB 25.998 25.998 26.707 -0.709 RESID 119 (C): H 8.122 8.122 8.250 -0.128 RESID 120 (I): N 119.206 119.206 120.989 -1.783 RESID 120 (I): HA 3.726 3.726 3.415 0.311 RESID 120 (I): CA 63.327 63.327 65.515 -2.188 RESID 120 (I): CB 36.492 36.492 37.265 -0.773 RESID 120 (I): H 8.171 8.171 7.967 0.204 RESID 121 (K): N 121.531 121.531 119.829 1.702 RESID 121 (K): HA 3.726 3.726 4.055 -0.329 RESID 121 (K): CA 56.852 56.852 59.083 -2.231 RESID 121 (K): CB 31.927 31.927 31.918 0.009 RESID 121 (K): H 7.938 7.938 7.761 0.177 RESID 122 (A): N 117.855 117.855 121.485 -3.630 RESID 122 (A): HA 4.048 4.048 4.076 -0.028 RESID 122 (A): CA 53.574 53.574 54.767 -1.193 RESID 122 (A): CB 18.026 18.026 18.470 -0.444 RESID 122 (A): H 7.170 7.170 7.875 -0.705 RESID 123 (K): N 116.107 116.107 116.545 -0.438 RESID 123 (K): HA 4.231 4.231 4.235 -0.004 RESID 123 (K): CA 57.413 57.413 57.760 -0.347 RESID 123 (K): CB 33.662 33.662 33.641 0.021 RESID 123 (K): H 7.107 7.107 7.661 -0.554 RESID 124 (T): N 113.283 113.283 117.238 -3.955 RESID 124 (T): HA 4.622 4.622 4.807 -0.185 RESID 124 (T): CA 57.443 57.443 59.451 -2.008 RESID 124 (T): CB 69.312 69.312 69.159 0.153 RESID 124 (T): H 8.475 8.475 8.072 0.403 RESID 125 (P): HA 4.612 4.612 4.341 0.271 RESID 125 (P): CA 64.175 64.175 64.573 -0.397 RESID 125 (P): CB 31.958 31.958 31.999 -0.041 RESID 126 (D): N 115.073 115.073 115.918 -0.845 RESID 126 (D): HA 4.401 4.401 4.476 -0.075 RESID 126 (D): CA 53.385 53.385 55.073 -1.688 RESID 126 (D): CB 39.485 39.485 40.864 -1.379 RESID 126 (D): H 8.228 8.228 8.350 -0.122 RESID 127 (V): N 120.369 120.369 119.697 0.672 RESID 127 (V): HA 3.456 3.456 3.803 -0.347 RESID 127 (V): CA 64.922 64.922 63.681 1.241 RESID 127 (V): CB 31.670 31.670 31.845 -0.175 RESID 127 (V): H 7.533 7.533 7.375 0.158 RESID 128 (E): N 124.563 124.563 125.601 -1.038 RESID 128 (E): HA 4.396 4.396 4.557 -0.161 RESID 128 (E): CA 55.677 55.677 56.115 -0.438 RESID 128 (E): CB 33.491 33.491 31.845 1.646 RESID 128 (E): H 8.394 8.394 8.108 0.286 RESID 129 (A): N 120.240 120.240 120.284 -0.044 RESID 129 (A): HA 4.746 4.746 4.608 0.138 RESID 129 (A): CA 50.489 50.489 50.461 0.028 RESID 129 (A): CB 22.559 22.559 22.862 -0.303 RESID 129 (A): H 8.072 8.072 8.060 0.012 RESID 130 (L): N 121.224 121.224 120.884 0.340 RESID 130 (L): HA 5.239 5.239 4.922 0.317 RESID 130 (L): CA 52.689 52.689 54.047 -1.358 RESID 130 (L): CB 49.147 49.147 46.629 2.518 RESID 130 (L): H 9.174 9.174 8.585 0.589 RESID 131 (A): N 130.500 130.500 128.088 2.412 RESID 131 (A): HA 4.968 4.968 4.711 0.257 RESID 131 (A): CA 50.489 50.489 50.740 -0.251 RESID 131 (A): CB 20.076 20.076 22.647 -2.571 RESID 131 (A): H 9.010 9.010 9.051 -0.041 RESID 132 (V): N 122.575 122.575 124.687 -2.112 RESID 132 (V): HA 4.719 4.719 5.313 -0.594 RESID 132 (V): CA 61.996 61.996 60.260 1.736 RESID 132 (V): CB 31.226 31.226 35.272 -4.045 RESID 132 (V): H 7.451 7.451 8.083 -0.632 RESID 133 (M): N 127.214 127.214 127.526 -0.312 RESID 133 (M): HA 5.283 5.283 5.087 0.196 RESID 133 (M): CA 53.187 53.187 54.215 -1.028 RESID 133 (M): CB 37.536 37.536 36.956 0.580 RESID 133 (M): H 9.226 9.226 9.017 0.209 RESID 134 (I): N 119.296 119.296 113.496 5.800 RESID 134 (I): HA 5.301 5.301 4.923 0.378 RESID 134 (I): CA 57.053 57.053 57.674 -0.621 RESID 134 (I): CB 41.972 41.972 40.918 1.054 RESID 134 (I): H 9.242 9.242 9.190 0.052 RESID 135 (P): HA 4.615 4.615 4.448 0.167 RESID 135 (P): CA 63.400 63.400 63.261 0.139 RESID 135 (P): CB 32.401 32.401 32.193 0.208 RESID 136 (K): N 123.856 123.856 124.277 -0.421 RESID 136 (K): HA 3.872 3.872 3.968 -0.096 RESID 136 (K): CA 59.501 59.501 58.517 0.984 RESID 136 (K): CB 32.343 32.343 32.418 -0.075 RESID 136 (K): H 8.483 8.483 8.055 0.428 RESID 137 (E): N 116.091 116.091 117.539 -1.448 RESID 137 (E): HA 4.091 4.091 4.191 -0.100 RESID 137 (E): CA 58.346 58.346 58.943 -0.597 RESID 137 (E): CB 28.428 28.428 29.478 -1.050 RESID 137 (E): H 9.133 9.133 8.774 0.359 RESID 138 (K): N 116.786 116.786 115.096 1.690 RESID 138 (K): HA 4.228 4.228 4.204 0.024 RESID 138 (K): CA 54.977 54.977 56.366 -1.389 RESID 138 (K): CB 32.702 32.702 32.812 -0.110 RESID 138 (K): H 7.774 7.774 7.516 0.258 RESID 139 (Y): N 122.480 122.480 124.618 -2.138 RESID 139 (Y): HA 4.613 4.613 4.269 0.344 RESID 139 (Y): CA 55.646 55.646 56.938 -1.292 RESID 139 (Y): CB 40.911 40.911 38.836 2.075 RESID 139 (Y): H 7.655 7.655 7.476 0.179 RESID 140 (P): HA 4.251 4.251 4.227 0.024 RESID 140 (P): CA 63.487 63.487 63.949 -0.462 RESID 140 (P): CB 31.343 31.343 31.974 -0.631 RESID 141 (N): N 116.401 116.401 116.627 -0.226 RESID 141 (N): HA 4.789 4.789 5.085 -0.296 RESID 141 (N): CA 51.804 51.804 50.598 1.206 RESID 141 (N): CB 38.580 38.580 40.349 -1.769 RESID 141 (N): H 7.696 7.696 7.898 -0.202 RESID 142 (P): HA 4.425 4.425 4.956 -0.531 RESID 142 (P): CA 63.300 63.300 62.876 0.424 RESID 142 (P): CB 31.635 31.635 32.469 -0.834 RESID 143 (S): H 8.316 8.316 8.894 -0.578 RESID 145 (D): HA 4.620 4.620 4.740 -0.120 RESID 145 (D): CA 54.520 54.520 53.157 1.363 RESID 145 (D): CB 40.700 40.700 43.464 -2.764 RESID 145 (D): H 8.356 8.356 7.384 0.972 RESID 146 (F): HA 4.624 4.624 4.611 0.013 RESID 146 (F): CA 58.250 58.250 57.190 1.060 RESID 146 (F): H 8.446 8.446 8.006 0.440 RESID 147 (N): HA 4.710 4.710 4.557 0.153 RESID 147 (N): CA 53.430 53.430 53.785 -0.355 RESID 147 (N): CB 38.660 38.660 39.114 -0.454 RESID 147 (N): H 8.396 8.396 7.590 0.806 RESID 148 (G): CA 45.355 45.355 44.369 0.986 RESID 148 (G): H 9.112 9.112 8.253 0.859 RESID 149 (L): N 121.919 121.919 120.520 1.399 RESID 149 (L): HA 4.948 4.948 4.692 0.256 RESID 149 (L): CA 53.188 53.188 54.142 -0.954 RESID 149 (L): CB 45.563 45.563 45.232 0.331 RESID 149 (L): H 7.665 7.665 8.189 -0.524 RESID 150 (V): N 121.919 121.919 115.806 6.113 RESID 150 (V): HA 4.591 4.591 4.699 -0.108 RESID 150 (V): CA 58.216 58.216 57.809 0.407 RESID 150 (V): CB 34.491 34.491 34.398 0.093 RESID 150 (V): H 9.516 9.516 8.429 1.087 RESID 151 (P): HA 4.769 4.769 4.554 0.215 RESID 151 (P): CA 63.308 63.308 62.755 0.553 RESID 151 (P): CB 31.701 31.701 32.075 -0.374 RESID 152 (A): N 123.469 123.469 123.772 -0.303 RESID 152 (A): HA 4.302 4.302 4.403 -0.101 RESID 152 (A): CA 52.261 52.261 52.305 -0.044 RESID 152 (A): CB 20.082 20.082 20.380 -0.297 RESID 152 (A): H 8.450 8.450 8.638 -0.188 RESID 153 (G): N 102.053 102.053 105.696 -3.643 RESID 153 (G): CA 45.349 45.349 45.386 -0.037 RESID 153 (G): H 8.112 8.112 7.717 0.395 RESID 154 (I): N 116.269 116.269 117.206 -0.937 RESID 154 (I): HA 4.979 4.979 5.162 -0.183 RESID 154 (I): CA 59.505 59.505 58.743 0.762 RESID 154 (I): CB 41.582 41.582 41.949 -0.367 RESID 154 (I): H 6.960 6.960 7.819 -0.859 RESID 155 (N): N 122.369 122.369 119.162 3.207 RESID 155 (N): HA 5.460 5.460 5.293 0.167 RESID 155 (N): CA 51.908 51.908 51.880 0.028 RESID 155 (N): CB 42.687 42.687 42.993 -0.306 RESID 155 (N): H 8.647 8.647 8.812 -0.165 RESID 156 (V): N 121.209 121.209 122.107 -0.898 RESID 156 (V): HA 4.619 4.619 4.428 0.191 RESID 156 (V): CA 61.320 61.320 60.869 0.451 RESID 156 (V): CB 32.484 32.484 33.586 -1.102 RESID 156 (V): H 9.138 9.138 8.847 0.291 RESID 157 (V): N 123.122 123.122 121.535 1.587 RESID 157 (V): HA 4.352 4.352 4.569 -0.217 RESID 157 (V): CA 59.461 59.461 59.269 0.192 RESID 157 (V): CB 34.948 34.948 35.731 -0.783 RESID 157 (V): H 8.307 8.307 7.810 0.497 RESID 158 (S): N 117.209 117.209 116.471 0.738 RESID 158 (S): HA 4.634 4.634 4.800 -0.166 RESID 158 (S): CA 58.404 58.404 55.453 2.951 RESID 158 (S): CB 62.493 62.493 62.949 -0.456 RESID 158 (S): H 8.989 8.989 9.121 -0.132 RESID 159 (P): HA 4.665 4.665 4.713 -0.048 RESID 159 (P): CA 61.827 61.827 62.723 -0.896 RESID 159 (P): CB 27.797 27.797 29.934 -2.137 RESID 160 (K): N 123.495 123.495 121.384 2.111 RESID 160 (K): HA 4.381 4.381 4.423 -0.042 RESID 160 (K): CA 54.045 54.045 54.016 0.029 RESID 160 (K): CB 34.517 34.517 34.406 0.111 RESID 160 (K): H 8.182 8.182 7.555 0.627 RESID 161 (H): HA 4.574 4.574 4.582 -0.008 RESID 161 (H): CA 55.931 55.931 55.944 -0.014 RESID 161 (H): CB 30.982 30.982 28.746 2.236 RESID 161 (H): H 8.276 8.276 8.589 -0.313 RESID 162 (G): CA 45.330 45.330 44.468 0.863 RESID 162 (G): H 8.366 8.366 7.953 0.413 RESID 163 (Y): HA 4.166 4.166 4.722 -0.556 RESID 163 (Y): CA 59.090 59.090 58.110 0.980 RESID 163 (Y): CB 38.282 38.282 39.781 -1.498 RESID 163 (Y): H 8.396 8.396 8.419 -0.023 RESID 164 (Q): N 125.333 125.333 119.603 5.730 RESID 164 (Q): HA 4.390 4.390 4.580 -0.190 RESID 164 (Q): CA 53.771 53.771 54.145 -0.374 RESID 164 (Q): CB 30.506 30.506 31.602 -1.096 RESID 164 (Q): H 7.442 7.442 8.320 -0.878 RESID 165 (K): N 124.316 124.316 121.459 2.857 RESID 165 (K): HA 4.068 4.068 4.130 -0.062 RESID 165 (K): CA 57.149 57.149 57.125 0.024 RESID 165 (K): CB 31.809 31.809 33.203 -1.394 RESID 165 (K): H 8.743 8.743 8.597 0.146 RESID 166 (E): N 130.650 130.650 125.280 5.370 RESID 166 (E): HA 4.984 4.984 4.613 0.371 RESID 166 (E): CA 54.657 54.657 54.619 0.038 RESID 166 (E): CB 33.976 33.976 32.448 1.528 RESID 166 (E): H 8.373 8.373 8.632 -0.259 RESID 167 (E): N 125.631 125.631 124.982 0.649 RESID 167 (E): HA 4.721 4.721 4.628 0.093 RESID 167 (E): CA 54.138 54.138 54.572 -0.434 RESID 167 (E): CB 32.866 32.866 32.087 0.779 RESID 167 (E): H 8.147 8.147 8.788 -0.641 RESID 168 (I): N 119.469 119.469 121.414 -1.945 RESID 168 (I): HA 5.014 5.014 4.917 0.097 RESID 168 (I): CA 59.756 59.756 59.485 0.271 RESID 168 (I): CB 40.697 40.697 39.181 1.516 RESID 168 (I): H 8.701 8.701 8.489 0.212 RESID 169 (M): N 126.600 126.600 127.559 -0.959 RESID 169 (M): HA 4.477 4.477 4.854 -0.377 RESID 169 (M): CA 53.990 53.990 54.408 -0.418 RESID 169 (M): CB 35.624 35.624 36.844 -1.220 RESID 169 (M): H 8.572 8.572 8.982 -0.410 RESID 170 (V): N 127.817 127.817 125.771 2.046 RESID 170 (V): HA 4.669 4.669 5.071 -0.402 RESID 170 (V): CA 61.385 61.385 60.431 0.954 RESID 170 (V): CB 32.155 32.155 32.735 -0.580 RESID 170 (V): H 8.467 8.467 8.374 0.093 RESID 171 (I): N 123.817 123.817 122.673 1.144 RESID 171 (I): HA 4.530 4.530 4.611 -0.081 RESID 171 (I): CA 59.261 59.261 59.344 -0.083 RESID 171 (I): CB 40.834 40.834 41.168 -0.334 RESID 171 (I): H 8.670 8.670 7.751 0.919 RESID 172 (D): N 121.727 121.727 119.438 2.289 RESID 172 (D): HA 4.706 4.706 4.742 -0.036 RESID 172 (D): CA 52.445 52.445 52.734 -0.289 RESID 172 (D): CB 40.420 40.420 41.079 -0.659 RESID 172 (D): H 8.338 8.338 8.640 -0.302 RESID 173 (E): N 117.527 117.527 119.505 -1.978 RESID 173 (E): HA 4.426 4.426 4.460 -0.034 RESID 173 (E): CA 54.088 54.088 55.226 -1.138 RESID 173 (E): CB 33.002 33.002 30.856 2.146 RESID 173 (E): H 7.064 7.064 7.888 -0.824 RESID 174 (L): N 120.885 120.885 123.443 -2.558 RESID 174 (L): HA 4.222 4.222 4.419 -0.197 RESID 174 (L): CA 54.938 54.938 53.559 1.379 RESID 174 (L): CB 41.212 41.212 42.726 -1.514 RESID 174 (L): H 8.381 8.381 8.515 -0.134 RESID 175 (I): N 126.439 126.439 115.074 11.365 RESID 175 (I): HA 4.455 4.455 4.349 0.106 RESID 175 (I): CA 60.295 60.295 59.143 1.152 RESID 175 (I): CB 40.030 40.030 41.034 -1.004 RESID 175 (I): H 6.744 6.744 7.615 -0.871 RESID 176 (F): HA 4.624 4.624 4.696 -0.072 RESID 176 (F): CA 58.250 58.250 56.849 1.401 RESID 176 (F): H 8.446 8.446 8.854 -0.408 RESID 177 (N): HA 4.710 4.710 5.802 -1.092 RESID 177 (N): CA 53.430 53.430 51.708 1.722 RESID 177 (N): CB 38.660 38.660 41.446 -2.786 RESID 177 (N): H 8.396 8.396 8.725 -0.329 RESID 178 (I): HA 3.921 3.921 4.249 -0.328 RESID 178 (I): H 8.286 8.286 8.118 0.168 RESID 179 (N): HA 4.826 4.826 4.868 -0.042 RESID 179 (N): CA 53.430 53.430 53.459 -0.029 RESID 179 (N): CB 41.458 41.458 41.651 -0.193 RESID 179 (N): H 8.552 8.552 9.496 -0.944 RESID 180 (T): N 109.911 109.911 113.548 -3.637 RESID 180 (T): HA 4.763 4.763 4.687 0.076 RESID 180 (T): CA 59.450 59.450 60.520 -1.070 RESID 180 (T): CB 73.234 73.234 71.060 2.174 RESID 180 (T): H 8.459 8.459 8.151 0.308 RESID 181 (K): N 126.333 126.333 120.964 5.369 RESID 181 (K): HA 3.870 3.870 4.073 -0.203 RESID 181 (K): CA 59.578 59.578 60.048 -0.471 RESID 181 (K): CB 32.397 32.397 32.320 0.077 RESID 181 (K): H 9.532 9.532 8.680 0.852 RESID 182 (D): HA 4.624 4.624 4.378 0.246 RESID 182 (D): CA 57.144 57.144 57.584 -0.439 RESID 182 (D): CB 41.776 41.776 40.528 1.248 RESID 182 (D): H 8.445 8.445 8.332 0.113 RESID 183 (D): N 121.015 121.015 119.811 1.204 RESID 183 (D): HA 4.549 4.549 4.417 0.132 RESID 183 (D): CA 56.970 56.970 57.335 -0.365 RESID 183 (D): CB 41.745 41.745 40.461 1.284 RESID 183 (D): H 7.791 7.791 7.703 0.088 RESID 184 (L): N 119.693 119.693 120.384 -0.691 RESID 184 (L): HA 3.958 3.958 3.918 0.040 RESID 184 (L): CA 57.895 57.895 57.938 -0.043 RESID 184 (L): CB 41.418 41.418 41.627 -0.209 RESID 184 (L): H 7.540 7.540 7.561 -0.021 RESID 185 (K): N 118.302 118.302 119.847 -1.545 RESID 185 (K): HA 4.095 4.095 3.923 0.172 RESID 185 (K): CA 58.644 58.644 59.288 -0.645 RESID 185 (K): CB 31.609 31.609 32.417 -0.808 RESID 185 (K): H 7.488 7.488 7.656 -0.168 RESID 186 (L): N 120.756 120.756 120.294 0.462 RESID 186 (L): HA 4.065 4.065 3.925 0.140 RESID 186 (L): CA 57.496 57.496 57.889 -0.393 RESID 186 (L): CB 41.197 41.197 41.704 -0.507 RESID 186 (L): H 7.462 7.462 8.080 -0.618 RESID 187 (A): N 119.852 119.852 120.219 -0.367 RESID 187 (A): HA 3.778 3.778 3.618 0.160 RESID 187 (A): CA 54.941 54.941 55.035 -0.094 RESID 187 (A): CB 19.228 19.228 18.460 0.768 RESID 187 (A): H 8.406 8.406 8.367 0.039 RESID 188 (E): N 115.977 115.977 118.795 -2.818 RESID 188 (E): HA 3.721 3.721 3.991 -0.270 RESID 188 (E): CA 59.852 59.852 58.771 1.081 RESID 188 (E): CB 29.545 29.545 28.738 0.807 RESID 188 (E): H 7.961 7.961 8.308 -0.347 RESID 189 (M): N 116.365 116.365 118.159 -1.794 RESID 189 (M): HA 4.070 4.070 4.198 -0.128 RESID 189 (M): CA 58.132 58.132 57.773 0.360 RESID 189 (M): CB 32.095 32.095 31.471 0.624 RESID 189 (M): H 7.425 7.425 8.135 -0.710 RESID 190 (L): N 119.569 119.569 118.019 1.550 RESID 190 (L): HA 3.976 3.976 4.101 -0.125 RESID 190 (L): CA 57.053 57.053 57.788 -0.736 RESID 190 (L): CB 42.070 42.070 40.553 1.517 RESID 190 (L): H 7.997 7.997 7.164 0.833 RESID 191 (L): N 119.445 119.445 120.158 -0.713 RESID 191 (L): HA 4.097 4.097 3.841 0.256 RESID 191 (L): CA 56.930 56.930 57.938 -1.008 RESID 191 (L): CB 41.898 41.898 41.075 0.823 RESID 191 (L): H 8.042 8.042 7.753 0.289 RESID 192 (K): N 118.873 118.873 119.620 -0.747 RESID 192 (K): HA 4.211 4.211 3.904 0.307 RESID 192 (K): CA 58.631 58.631 59.625 -0.994 RESID 192 (K): CB 32.149 32.149 32.200 -0.051 RESID 192 (K): H 7.810 7.810 8.174 -0.364 RESID 193 (K): HA 4.191 4.191 4.011 0.180 RESID 193 (K): CA 57.242 57.242 59.251 -2.009 RESID 193 (K): CB 32.283 32.283 32.298 -0.015 RESID 193 (K): H 8.189 8.189 7.802 0.387 RESID 194 (D): N 119.336 119.336 119.040 0.296 RESID 194 (D): HA 4.647 4.647 4.505 0.142 RESID 194 (D): CA 54.426 54.426 56.199 -1.773 RESID 194 (D): CB 41.215 41.215 40.892 0.323 RESID 194 (D): H 7.893 7.893 8.014 -0.121 RESID 195 (G): N 108.357 108.357 106.741 1.616 RESID 195 (G): CA 45.373 45.373 45.370 0.003 RESID 195 (G): H 8.015 8.015 8.008 0.007 N HA C CA CB H RESID 3 (A): -3.786 0.976 ----- -0.737 2.588 0.039 RESID 4 (L): -1.610 -0.170 ----- -0.712 0.351 0.748 RESID 5 (I): -2.991 0.423 ----- -1.018 -0.086 0.218 RESID 6 (M): 0.034 -0.652 ----- 0.361 -0.101 0.507 RESID 7 (A): 4.959 -0.089 ----- -0.255 -1.048 0.055 RESID 8 (G): -5.050 ----- ----- 0.725 ----- -0.375 RESID 20 (P): ----- -0.318 ----- 1.206 -0.202 ----- RESID 21 (L): -8.660 0.004 ----- -1.040 -0.165 -0.338 RESID 22 (I): 0.810 -0.287 ----- 0.675 0.300 0.352 RESID 23 (K): -3.744 -0.442 ----- -0.030 -1.060 -0.346 RESID 24 (L): -1.155 -0.072 ----- -0.979 0.376 -0.245 RESID 25 (C): ----- -0.125 ----- -0.303 -0.343 -0.974 RESID 26 (G): ----- ----- ----- 0.492 ----- 0.287 RESID 27 (R): -1.431 0.173 ----- -0.631 -0.832 -0.116 RESID 28 (C): 2.529 -0.240 ----- -0.046 -0.829 -0.480 RESID 29 (L): 0.243 0.161 ----- 0.062 -1.001 0.261 RESID 30 (I): -5.691 0.520 ----- -1.474 0.236 0.785 RESID 31 (D): 2.062 -0.185 ----- -0.270 -0.684 0.394 RESID 32 (Y): -2.859 -0.132 ----- -0.510 -1.725 -0.222 RESID 33 (V): 0.568 0.222 ----- -1.978 0.985 -0.283 RESID 34 (V): -1.298 -0.421 ----- 1.174 0.526 -0.460 RESID 35 (S): -6.120 -0.102 ----- -0.008 -0.882 -0.522 RESID 36 (P): ----- 0.026 ----- -0.387 -1.092 ----- RESID 37 (L): -0.210 -0.180 ----- 0.158 -0.052 -0.601 RESID 38 (L): 2.059 0.040 ----- -0.641 -0.021 -0.211 RESID 39 (K): 0.694 0.254 ----- -1.373 0.129 -0.757 RESID 40 (S): 0.664 0.200 ----- 0.715 0.963 -0.136 RESID 41 (K): -5.468 0.281 ----- -2.172 -0.530 0.548 RESID 42 (V): 2.776 0.227 ----- -0.591 -1.067 0.510 RESID 43 (N): -4.257 0.242 ----- -0.672 -1.143 0.192 RESID 44 (N): 0.427 0.052 ----- -0.589 -0.059 0.555 RESID 45 (I): 0.100 -0.157 ----- 1.707 2.606 -0.302 RESID 46 (F): -0.416 -0.051 ----- -1.112 0.425 -0.067 RESID 47 (I): -3.890 -0.171 ----- 0.412 -0.244 -0.172 RESID 48 (A): -1.560 0.174 ----- -0.484 -0.773 0.023 RESID 49 (T): -1.280 -0.785 ----- 0.069 -1.962 -0.327 RESID 50 (S): 2.865 0.041 ----- 2.036 1.138 0.058 RESID 51 (P): ----- 0.084 ----- -0.528 -0.577 ----- RESID 52 (N): -3.955 -0.029 ----- -0.791 0.593 -0.558 RESID 53 (T): 0.459 0.039 ----- -0.866 -0.037 0.280 RESID 54 (P): ----- -0.497 ----- 2.860 -0.826 ----- RESID 55 (K): 2.726 -0.300 ----- 1.069 -3.690 2.806 RESID 56 (T): 6.652 -0.248 ----- 1.630 -1.024 1.627 RESID 57 (K): 0.324 -0.199 ----- 0.064 -0.918 -0.212 RESID 58 (E): -1.253 -0.055 ----- -0.033 1.197 -0.689 RESID 59 (Y): -1.500 0.137 ----- -0.383 0.127 0.596 RESID 60 (I): -0.045 0.230 ----- -2.991 -1.756 -0.097 RESID 61 (N): -2.924 0.103 ----- -1.870 -0.511 -0.727 RESID 62 (S): -3.362 0.219 ----- -1.802 0.451 -0.157 RESID 63 (A): -1.103 0.086 ----- 0.095 0.197 1.037 RESID 64 (Y): -1.957 0.053 ----- 1.240 -0.350 0.018 RESID 65 (K): -0.359 -0.202 ----- -0.800 -0.627 -0.640 RESID 66 (D): -0.416 -0.001 ----- 1.556 -0.748 0.371 RESID 67 (Y): 3.148 0.290 ----- -0.803 -0.318 0.032 RESID 68 (K): ----- 0.005 ----- -0.114 -0.496 -0.540 RESID 69 (N): -1.147 -0.182 ----- 0.160 -2.453 0.523 RESID 70 (I): -0.918 0.603 ----- -0.822 0.098 -0.538 RESID 71 (V): -0.256 0.011 ----- -0.290 -0.008 -0.812 RESID 72 (V): -1.461 0.099 ----- 0.755 -1.440 0.194 RESID 73 (I): 0.645 -0.403 ----- 0.451 -1.006 -0.090 RESID 74 (D): 0.372 -0.570 ----- 0.673 -0.436 -0.212 RESID 75 (T): -3.627 0.195 ----- -1.195 -0.039 -0.395 RESID 76 (S): -2.629 -0.092 ----- 0.893 0.005 1.467 RESID 77 (G): -0.136 ----- ----- -0.204 ----- -0.042 RESID 78 (K): -2.555 -0.087 ----- -0.619 -0.406 1.148 RESID 79 (G): -0.821 ----- ----- 0.411 ----- -1.140 RESID 80 (Y): ----- -0.030 ----- 0.192 -0.044 -0.165 RESID 81 (I): 3.789 -0.169 ----- -1.511 -0.688 0.044 RESID 82 (E): -0.306 -0.036 ----- 0.643 -0.376 0.750 RESID 83 (D): -0.198 0.026 ----- 0.019 -1.525 0.325 RESID 84 (L): 1.376 -0.199 ----- 0.526 0.453 0.455 RESID 85 (N): -1.192 0.207 ----- -0.789 -0.087 -0.234 RESID 86 (E): -1.906 0.410 ----- -0.328 0.893 -0.160 RESID 87 (C): -1.723 0.499 ----- -3.693 1.292 -0.559 RESID 88 (I): 1.428 -0.609 ----- 1.618 0.948 -0.857 RESID 89 (G): -1.926 ----- ----- 0.180 ----- 0.612 RESID 90 (Y): -0.711 -0.763 ----- 1.338 -3.037 0.210 RESID 91 (F): -1.675 0.100 ----- -1.711 3.099 -0.165 RESID 92 (S): ----- 0.083 ----- ----- ----- -0.036 RESID 93 (E): 1.311 0.133 ----- 0.411 -1.020 0.278 RESID 94 (P): ----- 0.420 ----- 0.694 -0.710 ----- RESID 95 (F): 2.456 -0.177 ----- -1.071 0.767 1.121 RESID 96 (L): -0.166 -0.426 ----- 0.284 0.338 -0.803 RESID 97 (V): 0.112 0.657 ----- -0.287 0.234 0.326 RESID 98 (V): 3.321 0.060 ----- 0.364 -0.213 0.961 RESID 99 (S): 2.460 -0.398 ----- 1.177 -0.966 -0.980 RESID 100 (S): -6.886 -0.281 ----- -1.425 0.640 -1.475 RESID 101 (D): -2.773 -0.057 ----- -1.271 0.788 -0.673 RESID 102 (L): -3.963 -0.218 ----- -0.186 2.300 -0.976 RESID 103 (I): ----- -0.096 ----- ----- ----- -0.335 RESID 104 (N): ----- -0.043 ----- 0.226 -2.307 -0.539 RESID 105 (L): ----- 0.560 ----- -2.377 3.683 -0.220 RESID 106 (K): ----- -0.050 ----- -0.266 0.454 0.559 RESID 107 (S): 3.738 -0.120 ----- -2.837 ----- 0.147 RESID 108 (K): -1.020 -0.327 ----- 0.876 -0.371 -1.869 RESID 109 (I): -3.417 -0.062 ----- 0.421 0.875 -0.563 RESID 110 (I): -0.914 -0.095 ----- -1.476 -0.276 -1.436 RESID 111 (N): -1.059 -0.286 ----- -1.088 -1.557 0.707 RESID 112 (S): -2.412 0.098 ----- -0.864 -0.513 -0.362 RESID 113 (I): 2.946 -0.341 ----- 1.502 1.421 -0.685 RESID 114 (V): -1.114 -0.602 ----- -0.733 0.638 -0.003 RESID 115 (D): -4.406 0.075 ----- -0.612 -1.339 0.072 RESID 116 (Y): 1.512 -0.027 ----- -0.630 -0.423 0.031 RESID 117 (F): -2.247 -0.247 ----- 0.779 -0.543 -0.252 RESID 118 (Y): -3.351 0.246 ----- -1.156 -1.048 -0.716 RESID 119 (C): 2.908 0.131 ----- -1.875 -0.709 -0.128 RESID 120 (I): -1.783 0.311 ----- -2.188 -0.773 0.204 RESID 121 (K): 1.702 -0.329 ----- -2.231 0.009 0.177 RESID 122 (A): -3.630 -0.028 ----- -1.193 -0.444 -0.705 RESID 123 (K): -0.438 -0.004 ----- -0.347 0.021 -0.554 RESID 124 (T): -3.955 -0.185 ----- -2.008 0.153 0.403 RESID 125 (P): ----- 0.271 ----- -0.397 -0.041 ----- RESID 126 (D): -0.845 -0.075 ----- -1.688 -1.379 -0.122 RESID 127 (V): 0.672 -0.347 ----- 1.241 -0.175 0.158 RESID 128 (E): -1.038 -0.161 ----- -0.438 1.646 0.286 RESID 129 (A): -0.044 0.138 ----- 0.028 -0.303 0.012 RESID 130 (L): 0.340 0.317 ----- -1.358 2.518 0.589 RESID 131 (A): 2.412 0.257 ----- -0.251 -2.571 -0.041 RESID 132 (V): -2.112 -0.594 ----- 1.736 -4.045 -0.632 RESID 133 (M): -0.312 0.196 ----- -1.028 0.580 0.209 RESID 134 (I): 5.800 0.378 ----- -0.621 1.054 0.052 RESID 135 (P): ----- 0.167 ----- 0.139 0.208 ----- RESID 136 (K): -0.421 -0.096 ----- 0.984 -0.075 0.428 RESID 137 (E): -1.448 -0.100 ----- -0.597 -1.050 0.359 RESID 138 (K): 1.690 0.024 ----- -1.389 -0.110 0.258 RESID 139 (Y): -2.138 0.344 ----- -1.292 2.075 0.179 RESID 140 (P): ----- 0.024 ----- -0.462 -0.631 ----- RESID 141 (N): -0.226 -0.296 ----- 1.206 -1.769 -0.202 RESID 142 (P): ----- -0.531 ----- 0.424 -0.834 ----- RESID 143 (S): ----- ----- ----- ----- ----- -0.578 RESID 145 (D): ----- -0.120 ----- 1.363 -2.764 0.972 RESID 146 (F): ----- 0.013 ----- 1.060 ----- 0.440 RESID 147 (N): ----- 0.153 ----- -0.355 -0.454 0.806 RESID 148 (G): ----- ----- ----- 0.986 ----- 0.859 RESID 149 (L): 1.399 0.256 ----- -0.954 0.331 -0.524 RESID 150 (V): 6.113 -0.108 ----- 0.407 0.093 1.087 RESID 151 (P): ----- 0.215 ----- 0.553 -0.374 ----- RESID 152 (A): -0.303 -0.101 ----- -0.044 -0.297 -0.188 RESID 153 (G): -3.643 ----- ----- -0.037 ----- 0.395 RESID 154 (I): -0.937 -0.183 ----- 0.762 -0.367 -0.859 RESID 155 (N): 3.207 0.167 ----- 0.028 -0.306 -0.165 RESID 156 (V): -0.898 0.191 ----- 0.451 -1.102 0.291 RESID 157 (V): 1.587 -0.217 ----- 0.192 -0.783 0.497 RESID 158 (S): 0.738 -0.166 ----- 2.951 -0.456 -0.132 RESID 159 (P): ----- -0.048 ----- -0.896 -2.137 ----- RESID 160 (K): 2.111 -0.042 ----- 0.029 0.111 0.627 RESID 161 (H): ----- -0.008 ----- -0.014 2.236 -0.313 RESID 162 (G): ----- ----- ----- 0.863 ----- 0.413 RESID 163 (Y): ----- -0.556 ----- 0.980 -1.498 -0.023 RESID 164 (Q): 5.730 -0.190 ----- -0.374 -1.096 -0.878 RESID 165 (K): 2.857 -0.062 ----- 0.024 -1.394 0.146 RESID 166 (E): 5.370 0.371 ----- 0.038 1.528 -0.259 RESID 167 (E): 0.649 0.093 ----- -0.434 0.779 -0.641 RESID 168 (I): -1.945 0.097 ----- 0.271 1.516 0.212 RESID 169 (M): -0.959 -0.377 ----- -0.418 -1.220 -0.410 RESID 170 (V): 2.046 -0.402 ----- 0.954 -0.580 0.093 RESID 171 (I): 1.144 -0.081 ----- -0.083 -0.334 0.919 RESID 172 (D): 2.289 -0.036 ----- -0.289 -0.659 -0.302 RESID 173 (E): -1.978 -0.034 ----- -1.138 2.146 -0.824 RESID 174 (L): -2.558 -0.197 ----- 1.379 -1.514 -0.134 RESID 175 (I): 11.365 0.106 ----- 1.152 -1.004 -0.871 RESID 176 (F): ----- -0.072 ----- 1.401 ----- -0.408 RESID 177 (N): ----- -1.092 ----- 1.722 -2.786 -0.329 RESID 178 (I): ----- -0.328 ----- ----- ----- 0.168 RESID 179 (N): ----- -0.042 ----- -0.029 -0.193 -0.944 RESID 180 (T): -3.637 0.076 ----- -1.070 2.174 0.308 RESID 181 (K): 5.369 -0.203 ----- -0.471 0.077 0.852 RESID 182 (D): ----- 0.246 ----- -0.439 1.248 0.113 RESID 183 (D): 1.204 0.132 ----- -0.365 1.284 0.088 RESID 184 (L): -0.691 0.040 ----- -0.043 -0.209 -0.021 RESID 185 (K): -1.545 0.172 ----- -0.645 -0.808 -0.168 RESID 186 (L): 0.462 0.140 ----- -0.393 -0.507 -0.618 RESID 187 (A): -0.367 0.160 ----- -0.094 0.768 0.039 RESID 188 (E): -2.818 -0.270 ----- 1.081 0.807 -0.347 RESID 189 (M): -1.794 -0.128 ----- 0.360 0.624 -0.710 RESID 190 (L): 1.550 -0.125 ----- -0.736 1.517 0.833 RESID 191 (L): -0.713 0.256 ----- -1.008 0.823 0.289 RESID 192 (K): -0.747 0.307 ----- -0.994 -0.051 -0.364 RESID 193 (K): ----- 0.180 ----- -2.009 -0.015 0.387 RESID 194 (D): 0.296 0.142 ----- -1.773 0.323 -0.121 RESID 195 (G): 1.616 ----- ----- 0.003 ----- 0.007 DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 148 Average Difference: 0.263 +/- 2.874 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 190 Average Difference: 0.020 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 178 Average Difference: 0.184 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 166 Average Difference: 0.182 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 171 Average Difference: 0.020 +/- 0.615 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 124.698 4.678 RESID 2 (D): HA 5.596 5.596 5.257 0.339 RESID 2 (D): CA 53.836 53.836 53.353 0.483 RESID 2 (D): CB 43.829 43.829 45.576 -1.747 RESID 2 (D): H 9.699 9.699 8.289 1.410 RESID 3 (A): N 118.044 118.044 122.320 -4.276 RESID 3 (A): HA 5.754 5.754 4.951 0.803 RESID 3 (A): CA 49.866 49.866 50.400 -0.534 RESID 3 (A): CB 24.963 24.963 22.422 2.541 RESID 3 (A): H 8.944 8.944 9.253 -0.309 RESID 4 (L): N 123.662 123.662 125.569 -1.907 RESID 4 (L): HA 5.504 5.504 5.531 -0.027 RESID 4 (L): CA 52.626 52.626 53.325 -0.699 RESID 4 (L): CB 45.856 45.856 44.791 1.065 RESID 4 (L): H 9.674 9.674 9.164 0.510 RESID 5 (I): N 124.004 124.004 126.944 -2.940 RESID 5 (I): HA 4.879 4.879 4.408 0.471 RESID 5 (I): CA 59.366 59.366 60.370 -1.004 RESID 5 (I): CB 38.715 38.715 38.997 -0.282 RESID 5 (I): H 9.470 9.470 9.291 0.179 RESID 6 (M): N 126.181 126.181 126.165 0.016 RESID 6 (M): HA 4.594 4.594 5.337 -0.743 RESID 6 (M): CA 54.699 54.699 54.163 0.536 RESID 6 (M): CB 32.126 32.126 32.810 -0.684 RESID 6 (M): H 8.631 8.631 8.321 0.310 RESID 7 (A): N 130.960 130.960 127.426 3.534 RESID 7 (A): HA 4.756 4.756 4.725 0.031 RESID 7 (A): CA 51.103 51.103 51.275 -0.172 RESID 7 (A): CB 19.036 19.036 19.683 -0.647 RESID 7 (A): H 8.401 8.401 8.713 -0.312 RESID 8 (G): N 104.612 104.612 110.132 -5.520 RESID 8 (G): CA 45.373 45.373 45.206 0.167 RESID 8 (G): H 8.134 8.134 8.066 0.068 RESID 20 (P): HA 4.249 4.249 4.495 -0.246 RESID 20 (P): CA 65.266 65.266 64.272 0.994 RESID 20 (P): CB 32.111 32.111 31.837 0.274 RESID 21 (L): N 109.333 109.333 116.641 -7.308 RESID 21 (L): HA 4.285 4.285 4.165 0.120 RESID 21 (L): CA 52.514 52.514 53.776 -1.262 RESID 21 (L): CB 41.059 41.059 41.130 -0.071 RESID 21 (L): H 7.497 7.497 7.867 -0.370 RESID 22 (I): N 122.694 122.694 122.038 0.656 RESID 22 (I): HA 3.625 3.625 3.906 -0.281 RESID 22 (I): CA 62.818 62.818 62.130 0.688 RESID 22 (I): CB 38.046 38.046 37.751 0.295 RESID 22 (I): H 7.550 7.550 7.190 0.360 RESID 23 (K): N 124.165 124.165 127.435 -3.270 RESID 23 (K): HA 4.634 4.634 4.931 -0.297 RESID 23 (K): CA 55.008 55.008 55.014 -0.006 RESID 23 (K): CB 33.136 33.136 34.268 -1.132 RESID 23 (K): H 7.973 7.973 8.214 -0.241 RESID 24 (L): N 124.041 124.041 124.969 -0.928 RESID 24 (L): HA 4.688 4.688 4.748 -0.060 RESID 24 (L): CA 53.800 53.800 54.306 -0.506 RESID 24 (L): CB 44.599 44.599 44.917 -0.319 RESID 24 (L): H 9.010 9.010 9.120 -0.110 RESID 25 (C): HA 3.989 3.989 4.195 -0.206 RESID 25 (C): CA 59.797 59.797 60.063 -0.266 RESID 25 (C): CB 26.086 26.086 25.851 0.235 RESID 25 (C): H 8.445 8.445 9.318 -0.873 RESID 26 (G): CA 45.369 45.369 44.969 0.400 RESID 26 (G): H 8.564 8.564 8.407 0.157 RESID 27 (R): N 119.594 119.594 120.599 -1.005 RESID 27 (R): HA 4.829 4.829 4.705 0.124 RESID 27 (R): CA 53.755 53.755 54.430 -0.675 RESID 27 (R): CB 32.609 32.609 33.853 -1.244 RESID 27 (R): H 7.601 7.601 7.967 -0.366 RESID 28 (C): N 121.233 121.233 119.318 1.915 RESID 28 (C): HA 4.372 4.372 4.512 -0.140 RESID 28 (C): CA 59.667 59.667 60.614 -0.947 RESID 28 (C): CB 27.708 27.708 28.554 -0.846 RESID 28 (C): H 8.541 8.541 8.991 -0.450 RESID 29 (L): N 124.858 124.858 122.722 2.136 RESID 29 (L): HA 4.244 4.244 4.153 0.091 RESID 29 (L): CA 58.820 58.820 58.472 0.348 RESID 29 (L): CB 41.126 41.126 41.717 -0.591 RESID 29 (L): H 8.727 8.727 8.357 0.370 RESID 30 (I): N 113.730 113.730 120.085 -6.355 RESID 30 (I): HA 4.280 4.280 3.660 0.620 RESID 30 (I): CA 63.425 63.425 64.924 -1.499 RESID 30 (I): CB 38.230 38.230 37.895 0.335 RESID 30 (I): H 8.965 8.965 7.822 1.143 RESID 31 (D): N 123.420 123.420 120.426 2.994 RESID 31 (D): HA 4.398 4.398 4.613 -0.215 RESID 31 (D): CA 57.632 57.632 57.780 -0.148 RESID 31 (D): CB 40.161 40.161 40.706 -0.545 RESID 31 (D): H 8.086 8.086 7.698 0.388 RESID 32 (Y): N 116.041 116.041 119.008 -2.967 RESID 32 (Y): HA 4.141 4.141 4.285 -0.144 RESID 32 (Y): CA 61.150 61.150 61.657 -0.507 RESID 32 (Y): CB 36.828 36.828 38.361 -1.533 RESID 32 (Y): H 8.007 8.007 8.090 -0.083 RESID 33 (V): N 119.618 119.618 120.428 -0.810 RESID 33 (V): HA 4.027 4.027 3.724 0.303 RESID 33 (V): CA 64.307 64.307 66.782 -2.475 RESID 33 (V): CB 33.005 33.005 31.642 1.363 RESID 33 (V): H 7.584 7.584 7.989 -0.405 RESID 34 (V): N 117.527 117.527 120.206 -2.679 RESID 34 (V): HA 3.197 3.197 3.392 -0.195 RESID 34 (V): CA 67.025 67.025 67.117 -0.092 RESID 34 (V): CB 31.977 31.977 31.209 0.768 RESID 34 (V): H 8.127 8.127 8.412 -0.285 RESID 35 (S): N 110.295 110.295 116.155 -5.860 RESID 35 (S): HA 4.202 4.202 4.244 -0.042 RESID 35 (S): CA 64.005 64.005 64.265 -0.260 RESID 35 (S): CB 60.590 60.590 60.914 -0.324 RESID 35 (S): H 7.718 7.718 8.597 -0.879 RESID 36 (P): HA 4.292 4.292 4.235 0.057 RESID 36 (P): CA 65.311 65.311 66.151 -0.840 RESID 36 (P): CB 30.416 30.416 31.648 -1.232 RESID 37 (L): N 117.720 117.720 116.985 0.735 RESID 37 (L): HA 3.907 3.907 4.154 -0.247 RESID 37 (L): CA 57.736 57.736 57.404 0.332 RESID 37 (L): CB 41.692 41.692 41.619 0.073 RESID 37 (L): H 6.761 6.761 7.319 -0.558 RESID 38 (L): N 121.961 121.961 120.024 1.937 RESID 38 (L): HA 4.020 4.020 4.023 -0.003 RESID 38 (L): CA 57.149 57.149 57.755 -0.606 RESID 38 (L): CB 42.207 42.207 42.069 0.138 RESID 38 (L): H 8.318 8.318 8.497 -0.179 RESID 39 (K): N 115.820 115.820 114.889 0.931 RESID 39 (K): HA 4.432 4.432 4.315 0.117 RESID 39 (K): CA 55.708 55.708 56.562 -0.854 RESID 39 (K): CB 32.728 32.728 32.632 0.096 RESID 39 (K): H 6.960 6.960 7.992 -1.032 RESID 40 (S): N 117.398 117.398 116.554 0.844 RESID 40 (S): HA 4.702 4.702 4.474 0.228 RESID 40 (S): CA 58.644 58.644 57.880 0.763 RESID 40 (S): CB 65.644 65.644 65.097 0.547 RESID 40 (S): H 7.501 7.501 7.306 0.195 RESID 41 (K): N 114.948 114.948 119.008 -4.060 RESID 41 (K): HA 4.421 4.421 4.270 0.151 RESID 41 (K): CA 56.001 56.001 57.142 -1.141 RESID 41 (K): CB 32.160 32.160 32.064 0.096 RESID 41 (K): H 9.057 9.057 8.619 0.438 RESID 42 (V): N 121.283 121.283 119.177 2.106 RESID 42 (V): HA 4.293 4.293 4.035 0.258 RESID 42 (V): CA 62.265 62.265 62.457 -0.192 RESID 42 (V): CB 31.859 31.859 32.981 -1.123 RESID 42 (V): H 7.920 7.920 7.344 0.576 RESID 43 (N): N 122.386 122.386 126.119 -3.733 RESID 43 (N): HA 4.881 4.881 4.694 0.187 RESID 43 (N): CA 54.629 54.629 54.784 -0.155 RESID 43 (N): CB 38.734 38.734 40.188 -1.454 RESID 43 (N): H 8.334 8.334 8.464 -0.130 RESID 44 (N): N 117.830 117.830 117.835 -0.005 RESID 44 (N): HA 4.968 4.968 4.946 0.022 RESID 44 (N): CA 52.541 52.541 53.071 -0.530 RESID 44 (N): CB 40.729 40.729 40.673 0.056 RESID 44 (N): H 8.420 8.420 8.114 0.306 RESID 45 (I): N 121.083 121.083 121.081 0.002 RESID 45 (I): HA 4.419 4.419 4.357 0.062 RESID 45 (I): CA 60.335 60.335 58.838 1.497 RESID 45 (I): CB 40.300 40.300 37.130 3.170 RESID 45 (I): H 8.617 8.617 8.924 -0.307 RESID 46 (F): N 126.956 126.956 127.545 -0.589 RESID 46 (F): HA 5.383 5.383 5.392 -0.009 RESID 46 (F): CA 55.166 55.166 56.212 -1.046 RESID 46 (F): CB 40.822 40.822 40.386 0.436 RESID 46 (F): H 9.487 9.487 9.408 0.079 RESID 47 (I): N 121.877 121.877 125.839 -3.962 RESID 47 (I): HA 4.689 4.689 4.859 -0.170 RESID 47 (I): CA 60.513 60.513 60.134 0.379 RESID 47 (I): CB 39.388 39.388 39.556 -0.168 RESID 47 (I): H 9.123 9.123 9.212 -0.089 RESID 48 (A): N 130.572 130.572 131.855 -1.283 RESID 48 (A): HA 5.133 5.133 4.986 0.147 RESID 48 (A): CA 50.586 50.586 50.923 -0.337 RESID 48 (A): CB 19.697 19.697 20.209 -0.512 RESID 48 (A): H 8.909 8.909 8.917 -0.008 RESID 49 (T): N 112.361 112.361 114.780 -2.419 RESID 49 (T): HA 4.351 4.351 4.996 -0.645 RESID 49 (T): CA 60.038 60.038 60.030 0.008 RESID 49 (T): CB 70.350 70.350 72.236 -1.886 RESID 49 (T): H 8.479 8.479 8.897 -0.418 RESID 50 (S): N 117.929 117.929 115.857 2.072 RESID 50 (S): HA 5.504 5.504 5.455 0.049 RESID 50 (S): CA 57.173 57.173 55.027 2.146 RESID 50 (S): CB 66.004 66.004 64.528 1.476 RESID 50 (S): H 8.224 8.224 8.035 0.189 RESID 51 (P): HA 4.448 4.448 4.433 0.015 RESID 51 (P): CA 64.248 64.248 64.897 -0.649 RESID 51 (P): CB 31.454 31.454 31.828 -0.374 RESID 52 (N): N 111.328 111.328 115.254 -3.926 RESID 52 (N): HA 4.715 4.715 4.659 0.056 RESID 52 (N): CA 53.674 53.674 54.879 -1.205 RESID 52 (N): CB 39.388 39.388 38.534 0.854 RESID 52 (N): H 8.126 8.126 8.582 -0.456 RESID 53 (T): N 111.069 111.069 110.045 1.024 RESID 53 (T): HA 4.785 4.785 4.781 0.004 RESID 53 (T): CA 58.435 58.435 59.099 -0.664 RESID 53 (T): CB 69.350 69.350 69.351 -0.001 RESID 53 (T): H 8.015 8.015 7.805 0.210 RESID 54 (P): HA 4.504 4.504 4.916 -0.412 RESID 54 (P): CA 65.108 65.108 62.245 2.863 RESID 54 (P): CB 31.351 31.351 31.453 -0.102 RESID 55 (K): N 123.727 123.727 122.391 1.336 RESID 55 (K): HA 4.165 4.165 4.394 -0.229 RESID 55 (K): CA 58.635 58.635 57.717 0.918 RESID 55 (K): CB 30.000 30.000 33.400 -3.400 RESID 55 (K): H 10.670 10.670 7.956 2.714 RESID 56 (T): N 125.333 125.333 118.937 6.396 RESID 56 (T): HA 3.891 3.891 4.073 -0.182 RESID 56 (T): CA 68.413 68.413 67.520 0.893 RESID 56 (T): CB 67.546 67.546 68.567 -1.021 RESID 56 (T): H 9.850 9.850 8.165 1.685 RESID 57 (K): N 121.681 121.681 121.572 0.109 RESID 57 (K): HA 3.710 3.710 3.886 -0.176 RESID 57 (K): CA 60.784 60.784 60.855 -0.071 RESID 57 (K): CB 31.427 31.427 32.322 -0.895 RESID 57 (K): H 7.489 7.489 7.947 -0.458 RESID 58 (E): N 116.752 116.752 117.813 -1.061 RESID 58 (E): HA 3.992 3.992 4.073 -0.081 RESID 58 (E): CA 59.122 59.122 59.113 0.009 RESID 58 (E): CB 29.750 29.750 28.627 1.123 RESID 58 (E): H 7.508 7.508 8.193 -0.685 RESID 59 (Y): N 120.756 120.756 121.980 -1.224 RESID 59 (Y): HA 4.283 4.283 4.148 0.135 RESID 59 (Y): CA 61.114 61.114 61.568 -0.454 RESID 59 (Y): CB 38.810 38.810 38.849 -0.039 RESID 59 (Y): H 8.565 8.565 8.001 0.564 RESID 60 (I): N 119.251 119.251 119.354 -0.103 RESID 60 (I): HA 3.516 3.516 3.404 0.112 RESID 60 (I): CA 63.139 63.139 65.595 -2.456 RESID 60 (I): CB 35.996 35.996 37.800 -1.804 RESID 60 (I): H 8.588 8.588 8.757 -0.169 RESID 61 (N): N 115.246 115.246 118.064 -2.818 RESID 61 (N): HA 4.425 4.425 4.434 -0.009 RESID 61 (N): CA 54.931 54.931 56.115 -1.184 RESID 61 (N): CB 38.275 38.275 38.355 -0.080 RESID 61 (N): H 7.901 7.901 8.420 -0.519 RESID 62 (S): N 112.103 112.103 114.206 -2.103 RESID 62 (S): HA 4.418 4.418 4.255 0.163 RESID 62 (S): CA 59.613 59.613 61.045 -1.432 RESID 62 (S): CB 63.530 63.530 63.307 0.223 RESID 62 (S): H 7.519 7.519 7.639 -0.120 RESID 63 (A): N 123.469 123.469 124.649 -1.180 RESID 63 (A): HA 3.896 3.896 3.855 0.041 RESID 63 (A): CA 54.030 54.030 54.200 -0.170 RESID 63 (A): CB 18.255 18.255 18.094 0.161 RESID 63 (A): H 8.785 8.785 7.709 1.076 RESID 64 (Y): N 113.136 113.136 114.674 -1.538 RESID 64 (Y): HA 4.832 4.832 4.939 -0.107 RESID 64 (Y): CA 57.011 57.011 56.587 0.424 RESID 64 (Y): CB 36.310 36.310 37.581 -1.271 RESID 64 (Y): H 7.741 7.741 7.980 -0.239 RESID 65 (K): N 119.743 119.743 119.792 -0.049 RESID 65 (K): HA 4.075 4.075 4.154 -0.079 RESID 65 (K): CA 58.575 58.575 58.742 -0.167 RESID 65 (K): CB 31.809 31.809 32.038 -0.229 RESID 65 (K): H 6.710 6.710 7.341 -0.631 RESID 66 (D): N 116.236 116.236 118.170 -1.934 RESID 66 (D): HA 4.518 4.518 4.649 -0.131 RESID 66 (D): CA 54.885 54.885 53.888 0.997 RESID 66 (D): CB 40.148 40.148 41.259 -1.111 RESID 66 (D): H 8.464 8.464 8.438 0.026 RESID 67 (Y): N 120.165 120.165 119.919 0.246 RESID 67 (Y): HA 4.556 4.556 4.628 -0.072 RESID 67 (Y): CA 57.157 57.157 57.513 -0.356 RESID 67 (Y): CB 37.435 37.435 39.599 -2.164 RESID 67 (Y): H 7.772 7.772 7.862 -0.090 RESID 68 (K): HA 4.215 4.215 4.188 0.027 RESID 68 (K): CA 57.142 57.142 58.601 -1.459 RESID 68 (K): CB 31.845 31.845 32.420 -0.575 RESID 68 (K): H 8.189 8.189 8.801 -0.612 RESID 69 (N): N 113.782 113.782 115.599 -1.817 RESID 69 (N): HA 4.570 4.570 4.627 -0.057 RESID 69 (N): CA 52.516 52.516 53.261 -0.745 RESID 69 (N): CB 36.781 36.781 38.082 -1.301 RESID 69 (N): H 8.694 8.694 8.436 0.258 RESID 70 (I): N 119.594 119.594 120.404 -0.810 RESID 70 (I): HA 4.926 4.926 4.518 0.408 RESID 70 (I): CA 60.076 60.076 60.797 -0.721 RESID 70 (I): CB 38.398 38.398 39.076 -0.678 RESID 70 (I): H 7.065 7.065 7.149 -0.084 RESID 71 (V): N 128.247 128.247 127.957 0.290 RESID 71 (V): HA 4.129 4.129 4.390 -0.261 RESID 71 (V): CA 60.411 60.411 59.913 0.498 RESID 71 (V): CB 35.334 35.334 35.862 -0.528 RESID 71 (V): H 8.254 8.254 8.977 -0.723 RESID 72 (V): N 126.351 126.351 127.204 -0.853 RESID 72 (V): HA 4.757 4.757 4.619 0.138 RESID 72 (V): CA 61.504 61.504 60.456 1.048 RESID 72 (V): CB 32.003 32.003 32.644 -0.641 RESID 72 (V): H 8.400 8.400 8.451 -0.051 RESID 73 (I): N 125.755 125.755 124.831 0.924 RESID 73 (I): HA 4.300 4.300 4.779 -0.479 RESID 73 (I): CA 59.410 59.410 59.215 0.195 RESID 73 (I): CB 41.035 41.035 41.934 -0.898 RESID 73 (I): H 8.918 8.918 9.025 -0.107 RESID 74 (D): N 122.997 122.997 123.162 -0.165 RESID 74 (D): HA 4.940 4.940 5.815 -0.875 RESID 74 (D): CA 53.782 53.782 53.113 0.669 RESID 74 (D): CB 42.226 42.226 43.815 -1.589 RESID 74 (D): H 8.118 8.118 8.388 -0.270 RESID 75 (T): N 114.040 114.040 118.376 -4.336 RESID 75 (T): HA 4.825 4.825 4.595 0.230 RESID 75 (T): CA 59.764 59.764 61.181 -1.417 RESID 75 (T): CB 71.822 71.822 70.449 1.373 RESID 75 (T): H 8.584 8.584 9.009 -0.425 RESID 76 (S): N 115.619 115.619 118.875 -3.256 RESID 76 (S): HA 4.285 4.285 4.311 -0.026 RESID 76 (S): CA 60.943 60.943 60.870 0.073 RESID 76 (S): CB 62.652 62.652 63.048 -0.396 RESID 76 (S): H 10.293 10.293 8.869 1.424 RESID 77 (G): N 111.069 111.069 111.565 -0.496 RESID 77 (G): CA 47.014 47.014 47.271 -0.257 RESID 77 (G): H 8.437 8.437 8.372 0.065 RESID 78 (K): N 120.110 120.110 123.659 -3.549 RESID 78 (K): HA 4.084 4.084 4.307 -0.223 RESID 78 (K): CA 57.171 57.171 57.343 -0.172 RESID 78 (K): CB 32.535 32.535 32.738 -0.203 RESID 78 (K): H 8.821 8.821 7.683 1.138 RESID 79 (G): N 105.830 105.830 106.000 -0.170 RESID 79 (G): CA 44.618 44.618 44.192 0.426 RESID 79 (G): H 7.314 7.314 8.307 -0.993 RESID 80 (Y): HA 4.088 4.088 4.180 -0.092 RESID 80 (Y): CA 62.555 62.555 62.898 -0.342 RESID 80 (Y): CB 38.501 38.501 39.050 -0.549 RESID 80 (Y): H 8.804 8.804 8.715 0.089 RESID 81 (I): N 117.442 117.442 117.392 0.050 RESID 81 (I): HA 3.616 3.616 3.696 -0.080 RESID 81 (I): CA 62.719 62.719 65.667 -2.948 RESID 81 (I): CB 36.908 36.908 37.541 -0.632 RESID 81 (I): H 8.205 8.205 8.675 -0.470 RESID 82 (E): N 121.402 121.402 119.617 1.785 RESID 82 (E): HA 3.909 3.909 3.953 -0.044 RESID 82 (E): CA 60.528 60.528 59.612 0.916 RESID 82 (E): CB 28.496 28.496 28.965 -0.469 RESID 82 (E): H 8.804 8.804 8.246 0.558 RESID 83 (D): N 120.627 120.627 120.929 -0.302 RESID 83 (D): HA 4.425 4.425 4.390 0.035 RESID 83 (D): CA 57.025 57.025 57.251 -0.226 RESID 83 (D): CB 39.565 39.565 41.105 -1.540 RESID 83 (D): H 8.672 8.672 8.369 0.303 RESID 84 (L): N 122.103 122.103 120.316 1.787 RESID 84 (L): HA 3.726 3.726 3.975 -0.249 RESID 84 (L): CA 58.644 58.644 58.182 0.462 RESID 84 (L): CB 41.418 41.418 41.104 0.314 RESID 84 (L): H 8.355 8.355 7.909 0.446 RESID 85 (N): N 116.365 116.365 118.108 -1.743 RESID 85 (N): HA 4.441 4.441 4.372 0.069 RESID 85 (N): CA 55.933 55.933 56.679 -0.746 RESID 85 (N): CB 38.236 38.236 38.457 -0.221 RESID 85 (N): H 8.225 8.225 8.606 -0.381 RESID 86 (E): N 118.561 118.561 120.599 -2.038 RESID 86 (E): HA 4.211 4.211 4.199 0.012 RESID 86 (E): CA 58.403 58.403 59.123 -0.720 RESID 86 (E): CB 30.150 30.150 29.378 0.772 RESID 86 (E): H 7.788 7.788 8.204 -0.416 RESID 87 (C): N 115.977 115.977 117.838 -1.861 RESID 87 (C): HA 4.534 4.534 4.300 0.234 RESID 87 (C): CA 60.840 60.840 64.180 -3.340 RESID 87 (C): CB 29.156 29.156 27.976 1.180 RESID 87 (C): H 7.906 7.906 8.586 -0.680 RESID 88 (I): N 117.140 117.140 117.212 -0.072 RESID 88 (I): HA 3.651 3.651 4.425 -0.774 RESID 88 (I): CA 65.618 65.618 64.218 1.400 RESID 88 (I): CB 38.409 38.409 37.361 1.048 RESID 88 (I): H 7.439 7.439 8.538 -1.099 RESID 89 (G): N 103.966 103.966 108.276 -4.310 RESID 89 (G): CA 45.438 45.438 46.636 -1.198 RESID 89 (G): H 8.076 8.076 7.985 0.091 RESID 90 (Y): N 117.134 117.134 118.901 -1.767 RESID 90 (Y): HA 3.754 3.754 4.513 -0.759 RESID 90 (Y): CA 58.747 58.747 57.919 0.829 RESID 90 (Y): CB 36.461 36.461 38.203 -1.742 RESID 90 (Y): H 7.435 7.435 7.519 -0.084 RESID 91 (F): N 117.317 117.317 119.095 -1.778 RESID 91 (F): HA 4.509 4.509 4.617 -0.108 RESID 91 (F): CA 56.909 56.909 57.251 -0.342 RESID 91 (F): CB 42.589 42.589 41.219 1.370 RESID 91 (F): H 7.426 7.426 7.465 -0.039 RESID 92 (S): HA 4.602 4.602 4.575 0.027 RESID 92 (S): H 8.646 8.646 8.708 -0.062 RESID 93 (E): N 121.680 121.680 120.721 0.959 RESID 93 (E): HA 4.887 4.887 4.876 0.011 RESID 93 (E): CA 53.750 53.750 53.321 0.429 RESID 93 (E): CB 31.179 31.179 31.838 -0.659 RESID 93 (E): H 8.049 8.049 8.032 0.017 RESID 94 (P): HA 4.845 4.845 4.626 0.219 RESID 94 (P): CA 64.039 64.039 62.755 1.284 RESID 94 (P): CB 31.436 31.436 32.681 -1.245 RESID 95 (F): N 121.556 121.556 115.966 5.590 RESID 95 (F): HA 5.059 5.059 5.246 -0.187 RESID 95 (F): CA 54.374 54.374 55.499 -1.125 RESID 95 (F): CB 42.574 42.574 42.106 0.468 RESID 95 (F): H 8.671 8.671 7.895 0.776 RESID 96 (L): N 121.432 121.432 123.405 -1.973 RESID 96 (L): HA 4.588 4.588 4.914 -0.326 RESID 96 (L): CA 53.868 53.868 53.383 0.485 RESID 96 (L): CB 44.598 44.598 42.892 1.706 RESID 96 (L): H 8.198 8.198 9.176 -0.978 RESID 97 (V): N 126.078 126.078 127.831 -1.753 RESID 97 (V): HA 5.086 5.086 4.668 0.418 RESID 97 (V): CA 61.380 61.380 61.848 -0.468 RESID 97 (V): CB 33.388 33.388 32.717 0.671 RESID 97 (V): H 9.421 9.421 9.134 0.287 RESID 98 (V): N 123.693 123.693 121.899 1.794 RESID 98 (V): HA 4.919 4.919 4.724 0.195 RESID 98 (V): CA 59.293 59.293 58.970 0.323 RESID 98 (V): CB 35.492 35.492 35.051 0.441 RESID 98 (V): H 9.114 9.114 8.280 0.834 RESID 99 (S): N 118.500 118.500 115.625 2.875 RESID 99 (S): HA 4.687 4.687 5.026 -0.339 RESID 99 (S): CA 58.438 58.438 57.438 1.000 RESID 99 (S): CB 63.916 63.916 64.829 -0.913 RESID 99 (S): H 7.687 7.687 8.760 -1.073 RESID 100 (S): N 111.974 111.974 116.579 -4.605 RESID 100 (S): HA 4.049 4.049 4.461 -0.412 RESID 100 (S): CA 58.854 58.854 59.788 -0.934 RESID 100 (S): CB 64.005 64.005 63.545 0.460 RESID 100 (S): H 7.671 7.671 8.962 -1.291 RESID 101 (D): N 115.977 115.977 118.370 -2.393 RESID 101 (D): HA 4.604 4.604 4.746 -0.142 RESID 101 (D): CA 51.985 51.985 53.112 -1.127 RESID 101 (D): CB 40.731 40.731 40.718 0.013 RESID 101 (D): H 7.666 7.666 8.167 -0.501 RESID 102 (L): N 117.011 117.011 118.087 -1.076 RESID 102 (L): HA 4.529 4.529 4.730 -0.201 RESID 102 (L): CA 54.199 54.199 54.593 -0.394 RESID 102 (L): CB 44.314 44.314 42.382 1.932 RESID 102 (L): H 6.296 6.296 7.288 -0.992 RESID 103 (I): HA 4.290 4.290 4.532 -0.242 RESID 103 (I): H 8.495 8.495 8.269 0.226 RESID 104 (N): HA 4.712 4.712 4.954 -0.242 RESID 104 (N): CA 53.430 53.430 52.353 1.077 RESID 104 (N): CB 38.660 38.660 40.246 -1.586 RESID 104 (N): H 8.043 8.043 8.329 -0.286 RESID 105 (L): HA 5.089 5.089 4.468 0.621 RESID 105 (L): CA 53.310 53.310 54.647 -1.337 RESID 105 (L): CB 46.215 46.215 39.309 6.906 RESID 105 (L): H 8.469 8.469 8.748 -0.279 RESID 106 (K): HA 4.286 4.286 4.086 0.200 RESID 106 (K): CA 56.840 56.840 58.491 -1.651 RESID 106 (K): CB 32.830 32.830 32.096 0.734 RESID 106 (K): H 9.287 9.287 8.199 1.088 RESID 107 (S): N 118.638 118.638 116.610 2.028 RESID 107 (S): HA 3.986 3.986 4.229 -0.243 RESID 107 (S): CA 58.570 58.570 61.426 -2.856 RESID 107 (S): H 8.600 8.600 8.511 0.089 RESID 108 (K): N 118.990 118.990 119.458 -0.468 RESID 108 (K): HA 3.960 3.960 4.331 -0.371 RESID 108 (K): CA 59.433 59.433 57.847 1.586 RESID 108 (K): CB 31.959 31.959 31.785 0.174 RESID 108 (K): H 6.275 6.275 7.400 -1.125 RESID 109 (I): N 118.431 118.431 121.829 -3.398 RESID 109 (I): HA 3.862 3.862 3.741 0.121 RESID 109 (I): CA 62.903 62.903 65.087 -2.183 RESID 109 (I): CB 37.931 37.931 37.925 0.006 RESID 109 (I): H 6.857 6.857 7.299 -0.442 RESID 110 (I): N 119.852 119.852 119.766 0.086 RESID 110 (I): HA 3.385 3.385 3.479 -0.094 RESID 110 (I): CA 64.875 64.875 66.154 -1.279 RESID 110 (I): CB 37.204 37.204 37.368 -0.164 RESID 110 (I): H 7.420 7.420 8.285 -0.865 RESID 111 (N): N 117.216 117.216 117.738 -0.522 RESID 111 (N): HA 4.191 4.191 4.467 -0.276 RESID 111 (N): CA 55.677 55.677 56.561 -0.884 RESID 111 (N): CB 36.734 36.734 38.305 -1.571 RESID 111 (N): H 8.428 8.428 8.054 0.374 RESID 112 (S): N 114.401 114.401 117.310 -2.909 RESID 112 (S): HA 4.319 4.319 4.269 0.050 RESID 112 (S): CA 61.571 61.571 62.013 -0.442 RESID 112 (S): CB 62.604 62.604 62.919 -0.315 RESID 112 (S): H 7.696 7.696 7.981 -0.285 RESID 113 (I): N 125.705 125.705 122.862 2.843 RESID 113 (I): HA 3.560 3.560 3.913 -0.353 RESID 113 (I): CA 65.327 65.327 63.856 1.471 RESID 113 (I): CB 38.280 38.280 36.654 1.626 RESID 113 (I): H 7.871 7.871 8.687 -0.816 RESID 114 (V): N 119.594 119.594 120.526 -0.932 RESID 114 (V): HA 3.245 3.245 3.868 -0.623 RESID 114 (V): CA 67.082 67.082 67.063 0.019 RESID 114 (V): CB 32.242 32.242 30.835 1.407 RESID 114 (V): H 7.965 7.965 7.920 0.045 RESID 115 (D): N 115.590 115.590 120.431 -4.841 RESID 115 (D): HA 4.492 4.492 4.379 0.113 RESID 115 (D): CA 56.956 56.956 57.600 -0.644 RESID 115 (D): CB 39.678 39.678 41.030 -1.352 RESID 115 (D): H 8.170 8.170 8.133 0.037 RESID 116 (Y): N 122.848 122.848 120.783 2.065 RESID 116 (Y): HA 4.138 4.138 4.142 -0.004 RESID 116 (Y): CA 61.345 61.345 62.011 -0.666 RESID 116 (Y): CB 38.351 38.351 38.731 -0.380 RESID 116 (Y): H 8.421 8.421 8.445 -0.024 RESID 117 (F): N 118.351 118.351 120.286 -1.935 RESID 117 (F): HA 3.801 3.801 4.008 -0.207 RESID 117 (F): CA 62.315 62.315 61.698 0.617 RESID 117 (F): CB 38.226 38.226 38.866 -0.640 RESID 117 (F): H 8.552 8.552 8.866 -0.314 RESID 118 (Y): N 114.815 114.815 117.989 -3.174 RESID 118 (Y): HA 4.041 4.041 3.822 0.219 RESID 118 (Y): CA 61.353 61.353 62.489 -1.136 RESID 118 (Y): CB 36.770 36.770 37.919 -1.149 RESID 118 (Y): H 7.819 7.819 8.673 -0.854 RESID 119 (C): N 120.627 120.627 118.584 2.043 RESID 119 (C): HA 4.094 4.094 3.965 0.129 RESID 119 (C): CA 62.453 62.453 62.758 -0.305 RESID 119 (C): CB 25.998 25.998 26.741 -0.743 RESID 119 (C): H 8.122 8.122 8.293 -0.171 RESID 120 (I): N 119.206 119.206 120.527 -1.321 RESID 120 (I): HA 3.726 3.726 3.387 0.339 RESID 120 (I): CA 63.327 63.327 65.432 -2.105 RESID 120 (I): CB 36.492 36.492 37.332 -0.840 RESID 120 (I): H 8.171 8.171 7.994 0.177 RESID 121 (K): N 121.531 121.531 119.778 1.753 RESID 121 (K): HA 3.726 3.726 4.064 -0.338 RESID 121 (K): CA 56.852 56.852 59.008 -2.156 RESID 121 (K): CB 31.927 31.927 31.956 -0.028 RESID 121 (K): H 7.938 7.938 7.745 0.193 RESID 122 (A): N 117.855 117.855 121.587 -3.732 RESID 122 (A): HA 4.048 4.048 4.082 -0.034 RESID 122 (A): CA 53.574 53.574 54.717 -1.143 RESID 122 (A): CB 18.026 18.026 18.583 -0.557 RESID 122 (A): H 7.170 7.170 7.901 -0.731 RESID 123 (K): N 116.107 116.107 116.706 -0.599 RESID 123 (K): HA 4.231 4.231 4.220 0.011 RESID 123 (K): CA 57.413 57.413 57.705 -0.292 RESID 123 (K): CB 33.662 33.662 33.448 0.214 RESID 123 (K): H 7.107 7.107 7.796 -0.689 RESID 124 (T): N 113.283 113.283 116.333 -3.050 RESID 124 (T): HA 4.622 4.622 4.798 -0.176 RESID 124 (T): CA 57.443 57.443 59.795 -2.352 RESID 124 (T): CB 69.312 69.312 70.511 -1.199 RESID 124 (T): H 8.475 8.475 7.978 0.497 RESID 125 (P): HA 4.612 4.612 4.353 0.259 RESID 125 (P): CA 64.175 64.175 64.061 0.114 RESID 125 (P): CB 31.958 31.958 31.915 0.043 RESID 126 (D): N 115.073 115.073 117.483 -2.410 RESID 126 (D): HA 4.401 4.401 4.493 -0.092 RESID 126 (D): CA 53.385 53.385 55.274 -1.889 RESID 126 (D): CB 39.485 39.485 40.652 -1.167 RESID 126 (D): H 8.228 8.228 8.398 -0.170 RESID 127 (V): N 120.369 120.369 120.152 0.217 RESID 127 (V): HA 3.456 3.456 3.809 -0.353 RESID 127 (V): CA 64.922 64.922 63.837 1.085 RESID 127 (V): CB 31.670 31.670 31.076 0.594 RESID 127 (V): H 7.533 7.533 7.312 0.221 RESID 128 (E): N 124.563 124.563 125.193 -0.630 RESID 128 (E): HA 4.396 4.396 4.564 -0.168 RESID 128 (E): CA 55.677 55.677 55.437 0.240 RESID 128 (E): CB 33.491 33.491 31.093 2.398 RESID 128 (E): H 8.394 8.394 8.327 0.067 RESID 129 (A): N 120.240 120.240 120.505 -0.265 RESID 129 (A): HA 4.746 4.746 5.090 -0.344 RESID 129 (A): CA 50.489 50.489 51.308 -0.819 RESID 129 (A): CB 22.559 22.559 22.599 -0.040 RESID 129 (A): H 8.072 8.072 7.910 0.162 RESID 130 (L): N 121.224 121.224 121.408 -0.184 RESID 130 (L): HA 5.239 5.239 5.084 0.155 RESID 130 (L): CA 52.689 52.689 53.979 -1.290 RESID 130 (L): CB 49.147 49.147 46.860 2.287 RESID 130 (L): H 9.174 9.174 8.945 0.229 RESID 131 (A): N 130.500 130.500 127.686 2.814 RESID 131 (A): HA 4.968 4.968 4.869 0.099 RESID 131 (A): CA 50.489 50.489 50.861 -0.372 RESID 131 (A): CB 20.076 20.076 22.776 -2.700 RESID 131 (A): H 9.010 9.010 9.311 -0.301 RESID 132 (V): N 122.575 122.575 123.971 -1.396 RESID 132 (V): HA 4.719 4.719 4.771 -0.052 RESID 132 (V): CA 61.996 61.996 61.430 0.566 RESID 132 (V): CB 31.226 31.226 32.429 -1.203 RESID 132 (V): H 7.451 7.451 8.201 -0.750 RESID 133 (M): N 127.214 127.214 125.215 1.999 RESID 133 (M): HA 5.283 5.283 5.346 -0.063 RESID 133 (M): CA 53.187 53.187 54.614 -1.427 RESID 133 (M): CB 37.536 37.536 37.005 0.531 RESID 133 (M): H 9.226 9.226 9.182 0.044 RESID 134 (I): N 119.296 119.296 113.414 5.882 RESID 134 (I): HA 5.301 5.301 4.865 0.436 RESID 134 (I): CA 57.053 57.053 57.589 -0.536 RESID 134 (I): CB 41.972 41.972 40.642 1.330 RESID 134 (I): H 9.242 9.242 8.049 1.193 RESID 135 (P): HA 4.615 4.615 4.644 -0.029 RESID 135 (P): CA 63.400 63.400 62.630 0.770 RESID 135 (P): CB 32.401 32.401 32.660 -0.259 RESID 136 (K): N 123.856 123.856 122.660 1.196 RESID 136 (K): HA 3.872 3.872 4.061 -0.189 RESID 136 (K): CA 59.501 59.501 58.474 1.027 RESID 136 (K): CB 32.343 32.343 31.678 0.664 RESID 136 (K): H 8.483 8.483 8.691 -0.208 RESID 137 (E): N 116.091 116.091 118.057 -1.966 RESID 137 (E): HA 4.091 4.091 4.117 -0.026 RESID 137 (E): CA 58.346 58.346 58.639 -0.293 RESID 137 (E): CB 28.428 28.428 29.516 -1.088 RESID 137 (E): H 9.133 9.133 8.358 0.775 RESID 138 (K): N 116.786 116.786 115.506 1.280 RESID 138 (K): HA 4.228 4.228 4.354 -0.126 RESID 138 (K): CA 54.977 54.977 56.084 -1.107 RESID 138 (K): CB 32.702 32.702 33.476 -0.774 RESID 138 (K): H 7.774 7.774 7.554 0.220 RESID 139 (Y): N 122.480 122.480 123.960 -1.480 RESID 139 (Y): HA 4.613 4.613 4.242 0.371 RESID 139 (Y): CA 55.646 55.646 57.781 -2.135 RESID 139 (Y): CB 40.911 40.911 39.057 1.854 RESID 139 (Y): H 7.655 7.655 7.558 0.097 RESID 140 (P): HA 4.251 4.251 4.212 0.039 RESID 140 (P): CA 63.487 63.487 64.414 -0.927 RESID 140 (P): CB 31.343 31.343 31.895 -0.552 RESID 141 (N): N 116.401 116.401 114.616 1.785 RESID 141 (N): HA 4.789 4.789 5.056 -0.267 RESID 141 (N): CA 51.804 51.804 50.447 1.357 RESID 141 (N): CB 38.580 38.580 39.030 -0.450 RESID 141 (N): H 7.696 7.696 7.875 -0.179 RESID 142 (P): HA 4.425 4.425 4.709 -0.284 RESID 142 (P): CA 63.300 63.300 63.047 0.253 RESID 142 (P): CB 31.635 31.635 32.168 -0.533 RESID 143 (S): H 8.316 8.316 7.829 0.487 RESID 145 (D): HA 4.620 4.620 4.294 0.326 RESID 145 (D): CA 54.520 54.520 55.681 -1.161 RESID 145 (D): CB 40.700 40.700 40.667 0.033 RESID 145 (D): H 8.356 8.356 8.548 -0.192 RESID 146 (F): HA 4.624 4.624 4.142 0.482 RESID 146 (F): CA 58.250 58.250 57.999 0.251 RESID 146 (F): H 8.446 8.446 8.398 0.048 RESID 147 (N): HA 4.710 4.710 4.613 0.097 RESID 147 (N): CA 53.430 53.430 53.365 0.065 RESID 147 (N): CB 38.660 38.660 38.387 0.273 RESID 147 (N): H 8.396 8.396 8.256 0.140 RESID 148 (G): CA 45.355 45.355 44.858 0.497 RESID 148 (G): H 9.112 9.112 8.006 1.106 RESID 149 (L): N 121.919 121.919 118.734 3.185 RESID 149 (L): HA 4.948 4.948 4.751 0.197 RESID 149 (L): CA 53.188 53.188 54.087 -0.899 RESID 149 (L): CB 45.563 45.563 43.909 1.654 RESID 149 (L): H 7.665 7.665 8.010 -0.345 RESID 150 (V): N 121.919 121.919 116.250 5.669 RESID 150 (V): HA 4.591 4.591 4.679 -0.088 RESID 150 (V): CA 58.216 58.216 58.384 -0.168 RESID 150 (V): CB 34.491 34.491 33.621 0.870 RESID 150 (V): H 9.516 9.516 8.498 1.018 RESID 151 (P): HA 4.769 4.769 4.660 0.109 RESID 151 (P): CA 63.308 63.308 62.498 0.810 RESID 151 (P): CB 31.701 31.701 32.473 -0.772 RESID 152 (A): N 123.469 123.469 124.476 -1.007 RESID 152 (A): HA 4.302 4.302 4.636 -0.335 RESID 152 (A): CA 52.261 52.261 52.266 -0.005 RESID 152 (A): CB 20.082 20.082 21.324 -1.242 RESID 152 (A): H 8.450 8.450 8.901 -0.451 RESID 153 (G): N 102.053 102.053 106.643 -4.590 RESID 153 (G): CA 45.349 45.349 45.594 -0.245 RESID 153 (G): H 8.112 8.112 7.573 0.539 RESID 154 (I): N 116.269 116.269 117.488 -1.219 RESID 154 (I): HA 4.979 4.979 4.916 0.063 RESID 154 (I): CA 59.505 59.505 59.591 -0.086 RESID 154 (I): CB 41.582 41.582 41.431 0.152 RESID 154 (I): H 6.960 6.960 8.095 -1.135 RESID 155 (N): N 122.369 122.369 119.348 3.021 RESID 155 (N): HA 5.460 5.460 5.188 0.272 RESID 155 (N): CA 51.908 51.908 51.728 0.180 RESID 155 (N): CB 42.687 42.687 42.741 -0.054 RESID 155 (N): H 8.647 8.647 8.753 -0.106 RESID 156 (V): N 121.209 121.209 120.215 0.994 RESID 156 (V): HA 4.619 4.619 4.530 0.089 RESID 156 (V): CA 61.320 61.320 60.941 0.379 RESID 156 (V): CB 32.484 32.484 34.019 -1.535 RESID 156 (V): H 9.138 9.138 8.814 0.324 RESID 157 (V): N 123.122 123.122 121.359 1.763 RESID 157 (V): HA 4.352 4.352 4.543 -0.191 RESID 157 (V): CA 59.461 59.461 59.150 0.311 RESID 157 (V): CB 34.948 34.948 34.896 0.052 RESID 157 (V): H 8.307 8.307 8.208 0.099 RESID 158 (S): N 117.209 117.209 116.695 0.514 RESID 158 (S): HA 4.634 4.634 4.844 -0.210 RESID 158 (S): CA 58.404 58.404 54.162 4.242 RESID 158 (S): CB 62.493 62.493 64.368 -1.875 RESID 158 (S): H 8.989 8.989 8.547 0.442 RESID 159 (P): HA 4.665 4.665 4.632 0.033 RESID 159 (P): CA 61.827 61.827 63.036 -1.209 RESID 159 (P): CB 27.797 27.797 30.215 -2.418 RESID 160 (K): N 123.495 123.495 120.792 2.703 RESID 160 (K): HA 4.381 4.381 4.577 -0.196 RESID 160 (K): CA 54.045 54.045 54.041 0.004 RESID 160 (K): CB 34.517 34.517 35.212 -0.695 RESID 160 (K): H 8.182 8.182 8.279 -0.097 RESID 161 (H): HA 4.574 4.574 4.672 -0.098 RESID 161 (H): CA 55.931 55.931 55.519 0.412 RESID 161 (H): CB 30.982 30.982 31.433 -0.451 RESID 161 (H): H 8.276 8.276 8.366 -0.090 RESID 162 (G): CA 45.330 45.330 45.175 0.155 RESID 162 (G): H 8.366 8.366 8.319 0.047 RESID 163 (Y): HA 4.166 4.166 4.674 -0.508 RESID 163 (Y): CA 59.090 59.090 56.959 2.131 RESID 163 (Y): CB 38.282 38.282 41.314 -3.032 RESID 163 (Y): H 8.396 8.396 8.221 0.175 RESID 164 (Q): N 125.333 125.333 123.072 2.261 RESID 164 (Q): HA 4.390 4.390 4.510 -0.120 RESID 164 (Q): CA 53.771 53.771 54.301 -0.530 RESID 164 (Q): CB 30.506 30.506 31.152 -0.646 RESID 164 (Q): H 7.442 7.442 7.915 -0.473 RESID 165 (K): N 124.316 124.316 120.942 3.374 RESID 165 (K): HA 4.068 4.068 4.085 -0.017 RESID 165 (K): CA 57.149 57.149 57.249 -0.100 RESID 165 (K): CB 31.809 31.809 33.133 -1.323 RESID 165 (K): H 8.743 8.743 8.671 0.072 RESID 166 (E): N 130.650 130.650 127.486 3.164 RESID 166 (E): HA 4.984 4.984 4.665 0.319 RESID 166 (E): CA 54.657 54.657 55.076 -0.419 RESID 166 (E): CB 33.976 33.976 31.802 2.174 RESID 166 (E): H 8.373 8.373 8.579 -0.206 RESID 167 (E): N 125.631 125.631 125.143 0.488 RESID 167 (E): HA 4.721 4.721 4.675 0.046 RESID 167 (E): CA 54.138 54.138 54.416 -0.278 RESID 167 (E): CB 32.866 32.866 32.309 0.556 RESID 167 (E): H 8.147 8.147 8.902 -0.755 RESID 168 (I): N 119.469 119.469 121.432 -1.963 RESID 168 (I): HA 5.014 5.014 4.852 0.162 RESID 168 (I): CA 59.756 59.756 59.555 0.201 RESID 168 (I): CB 40.697 40.697 39.080 1.617 RESID 168 (I): H 8.701 8.701 8.596 0.105 RESID 169 (M): N 126.600 126.600 127.514 -0.914 RESID 169 (M): HA 4.477 4.477 4.875 -0.398 RESID 169 (M): CA 53.990 53.990 54.139 -0.149 RESID 169 (M): CB 35.624 35.624 35.441 0.183 RESID 169 (M): H 8.572 8.572 9.038 -0.466 RESID 170 (V): N 127.817 127.817 126.863 0.954 RESID 170 (V): HA 4.669 4.669 4.924 -0.255 RESID 170 (V): CA 61.385 61.385 60.703 0.681 RESID 170 (V): CB 32.155 32.155 33.037 -0.882 RESID 170 (V): H 8.467 8.467 8.378 0.089 RESID 171 (I): N 123.817 123.817 122.352 1.465 RESID 171 (I): HA 4.530 4.530 4.589 -0.059 RESID 171 (I): CA 59.261 59.261 59.295 -0.034 RESID 171 (I): CB 40.834 40.834 41.155 -0.321 RESID 171 (I): H 8.670 8.670 8.087 0.583 RESID 172 (D): N 121.727 121.727 119.427 2.300 RESID 172 (D): HA 4.706 4.706 4.694 0.012 RESID 172 (D): CA 52.445 52.445 53.389 -0.944 RESID 172 (D): CB 40.420 40.420 41.598 -1.178 RESID 172 (D): H 8.338 8.338 8.457 -0.119 RESID 173 (E): N 117.527 117.527 119.570 -2.043 RESID 173 (E): HA 4.426 4.426 4.380 0.046 RESID 173 (E): CA 54.088 54.088 55.592 -1.504 RESID 173 (E): CB 33.002 33.002 31.040 1.962 RESID 173 (E): H 7.064 7.064 7.836 -0.772 RESID 174 (L): N 120.885 120.885 124.750 -3.865 RESID 174 (L): HA 4.222 4.222 4.313 -0.091 RESID 174 (L): CA 54.938 54.938 54.123 0.815 RESID 174 (L): CB 41.212 41.212 43.764 -2.552 RESID 174 (L): H 8.381 8.381 8.467 -0.086 RESID 175 (I): N 126.439 126.439 113.991 12.448 RESID 175 (I): HA 4.455 4.455 4.412 0.043 RESID 175 (I): CA 60.295 60.295 58.742 1.553 RESID 175 (I): CB 40.030 40.030 41.260 -1.230 RESID 175 (I): H 6.744 6.744 7.441 -0.697 RESID 176 (F): HA 4.624 4.624 4.666 -0.042 RESID 176 (F): CA 58.250 58.250 56.931 1.319 RESID 176 (F): H 8.446 8.446 8.220 0.226 RESID 177 (N): HA 4.710 4.710 4.850 -0.140 RESID 177 (N): CA 53.430 53.430 51.663 1.767 RESID 177 (N): CB 38.660 38.660 39.962 -1.302 RESID 177 (N): H 8.396 8.396 8.635 -0.239 RESID 178 (I): HA 3.921 3.921 4.256 -0.335 RESID 178 (I): H 8.286 8.286 8.410 -0.124 RESID 179 (N): HA 4.826 4.826 4.945 -0.119 RESID 179 (N): CA 53.430 53.430 53.694 -0.264 RESID 179 (N): CB 41.458 41.458 41.525 -0.067 RESID 179 (N): H 8.552 8.552 9.453 -0.901 RESID 180 (T): N 109.911 109.911 112.148 -2.237 RESID 180 (T): HA 4.763 4.763 4.762 0.001 RESID 180 (T): CA 59.450 59.450 59.421 0.029 RESID 180 (T): CB 73.234 73.234 70.176 3.058 RESID 180 (T): H 8.459 8.459 8.599 -0.140 RESID 181 (K): N 126.333 126.333 121.020 5.313 RESID 181 (K): HA 3.870 3.870 4.093 -0.223 RESID 181 (K): CA 59.578 59.578 58.783 0.795 RESID 181 (K): CB 32.397 32.397 32.083 0.314 RESID 181 (K): H 9.532 9.532 8.674 0.858 RESID 182 (D): HA 4.624 4.624 4.395 0.229 RESID 182 (D): CA 57.144 57.144 57.331 -0.188 RESID 182 (D): CB 41.776 41.776 40.833 0.943 RESID 182 (D): H 8.445 8.445 8.116 0.329 RESID 183 (D): N 121.015 121.015 120.259 0.756 RESID 183 (D): HA 4.549 4.549 4.380 0.169 RESID 183 (D): CA 56.970 56.970 57.079 -0.109 RESID 183 (D): CB 41.745 41.745 40.655 1.090 RESID 183 (D): H 7.791 7.791 7.629 0.162 RESID 184 (L): N 119.693 119.693 120.285 -0.592 RESID 184 (L): HA 3.958 3.958 3.913 0.045 RESID 184 (L): CA 57.895 57.895 57.873 0.022 RESID 184 (L): CB 41.418 41.418 41.608 -0.190 RESID 184 (L): H 7.540 7.540 7.410 0.130 RESID 185 (K): N 118.302 118.302 119.616 -1.314 RESID 185 (K): HA 4.095 4.095 4.258 -0.163 RESID 185 (K): CA 58.644 58.644 58.438 0.206 RESID 185 (K): CB 31.609 31.609 31.877 -0.268 RESID 185 (K): H 7.488 7.488 7.433 0.055 RESID 186 (L): N 120.756 120.756 120.121 0.635 RESID 186 (L): HA 4.065 4.065 3.953 0.112 RESID 186 (L): CA 57.496 57.496 57.762 -0.266 RESID 186 (L): CB 41.197 41.197 41.489 -0.291 RESID 186 (L): H 7.462 7.462 7.917 -0.455 RESID 187 (A): N 119.852 119.852 120.503 -0.651 RESID 187 (A): HA 3.778 3.778 3.806 -0.028 RESID 187 (A): CA 54.941 54.941 55.120 -0.179 RESID 187 (A): CB 19.228 19.228 18.501 0.727 RESID 187 (A): H 8.406 8.406 8.412 -0.006 RESID 188 (E): N 115.977 115.977 118.018 -2.041 RESID 188 (E): HA 3.721 3.721 3.999 -0.278 RESID 188 (E): CA 59.852 59.852 58.569 1.283 RESID 188 (E): CB 29.545 29.545 29.160 0.385 RESID 188 (E): H 7.961 7.961 8.222 -0.261 RESID 189 (M): N 116.365 116.365 118.685 -2.320 RESID 189 (M): HA 4.070 4.070 4.066 0.004 RESID 189 (M): CA 58.132 58.132 59.004 -0.872 RESID 189 (M): CB 32.095 32.095 32.496 -0.401 RESID 189 (M): H 7.425 7.425 8.047 -0.622 RESID 190 (L): N 119.569 119.569 117.850 1.719 RESID 190 (L): HA 3.976 3.976 4.136 -0.160 RESID 190 (L): CA 57.053 57.053 57.843 -0.789 RESID 190 (L): CB 42.070 42.070 40.634 1.436 RESID 190 (L): H 7.997 7.997 7.382 0.615 RESID 191 (L): N 119.445 119.445 119.418 0.027 RESID 191 (L): HA 4.097 4.097 3.988 0.109 RESID 191 (L): CA 56.930 56.930 57.139 -0.209 RESID 191 (L): CB 41.898 41.898 41.425 0.473 RESID 191 (L): H 8.042 8.042 7.183 0.859 RESID 192 (K): N 118.873 118.873 117.346 1.527 RESID 192 (K): HA 4.211 4.211 4.067 0.144 RESID 192 (K): CA 58.631 58.631 58.132 0.499 RESID 192 (K): CB 32.149 32.149 31.658 0.491 RESID 192 (K): H 7.810 7.810 8.120 -0.310 RESID 193 (K): HA 4.191 4.191 4.092 0.099 RESID 193 (K): CA 57.242 57.242 58.809 -1.567 RESID 193 (K): CB 32.283 32.283 32.147 0.136 RESID 193 (K): H 8.189 8.189 7.608 0.581 RESID 194 (D): N 119.336 119.336 114.888 4.448 RESID 194 (D): HA 4.647 4.647 4.662 -0.015 RESID 194 (D): CA 54.426 54.426 53.830 0.596 RESID 194 (D): CB 41.215 41.215 41.086 0.129 RESID 194 (D): H 7.893 7.893 7.869 0.024 RESID 195 (G): N 108.357 108.357 109.217 -0.860 RESID 195 (G): CA 45.373 45.373 44.888 0.485 RESID 195 (G): H 8.015 8.015 7.559 0.456 N HA C CA CB H RESID 3 (A): -4.276 0.803 ----- -0.534 2.541 -0.309 RESID 4 (L): -1.907 -0.027 ----- -0.699 1.065 0.510 RESID 5 (I): -2.940 0.471 ----- -1.004 -0.282 0.179 RESID 6 (M): 0.016 -0.743 ----- 0.536 -0.684 0.310 RESID 7 (A): 3.534 0.031 ----- -0.172 -0.647 -0.312 RESID 8 (G): -5.520 ----- ----- 0.167 ----- 0.068 RESID 20 (P): ----- -0.246 ----- 0.994 0.274 ----- RESID 21 (L): -7.308 0.120 ----- -1.262 -0.071 -0.370 RESID 22 (I): 0.656 -0.281 ----- 0.688 0.295 0.360 RESID 23 (K): -3.270 -0.297 ----- -0.006 -1.132 -0.241 RESID 24 (L): -0.928 -0.060 ----- -0.506 -0.319 -0.110 RESID 25 (C): ----- -0.206 ----- -0.266 0.235 -0.873 RESID 26 (G): ----- ----- ----- 0.400 ----- 0.157 RESID 27 (R): -1.005 0.124 ----- -0.675 -1.244 -0.366 RESID 28 (C): 1.915 -0.140 ----- -0.947 -0.846 -0.450 RESID 29 (L): 2.136 0.091 ----- 0.348 -0.591 0.370 RESID 30 (I): -6.355 0.620 ----- -1.499 0.335 1.143 RESID 31 (D): 2.994 -0.215 ----- -0.148 -0.545 0.388 RESID 32 (Y): -2.967 -0.144 ----- -0.507 -1.533 -0.083 RESID 33 (V): -0.810 0.303 ----- -2.475 1.363 -0.405 RESID 34 (V): -2.679 -0.195 ----- -0.092 0.768 -0.285 RESID 35 (S): -5.860 -0.042 ----- -0.260 -0.324 -0.879 RESID 36 (P): ----- 0.057 ----- -0.840 -1.232 ----- RESID 37 (L): 0.735 -0.247 ----- 0.332 0.073 -0.558 RESID 38 (L): 1.937 -0.003 ----- -0.606 0.138 -0.179 RESID 39 (K): 0.931 0.117 ----- -0.854 0.096 -1.032 RESID 40 (S): 0.844 0.228 ----- 0.763 0.547 0.195 RESID 41 (K): -4.060 0.151 ----- -1.141 0.096 0.438 RESID 42 (V): 2.106 0.258 ----- -0.192 -1.123 0.576 RESID 43 (N): -3.733 0.187 ----- -0.155 -1.454 -0.130 RESID 44 (N): -0.005 0.022 ----- -0.530 0.056 0.306 RESID 45 (I): 0.002 0.062 ----- 1.497 3.170 -0.307 RESID 46 (F): -0.589 -0.009 ----- -1.046 0.436 0.079 RESID 47 (I): -3.962 -0.170 ----- 0.379 -0.168 -0.089 RESID 48 (A): -1.283 0.147 ----- -0.337 -0.512 -0.008 RESID 49 (T): -2.419 -0.645 ----- 0.008 -1.886 -0.418 RESID 50 (S): 2.072 0.049 ----- 2.146 1.476 0.189 RESID 51 (P): ----- 0.015 ----- -0.649 -0.374 ----- RESID 52 (N): -3.926 0.056 ----- -1.205 0.854 -0.456 RESID 53 (T): 1.024 0.004 ----- -0.664 -0.001 0.210 RESID 54 (P): ----- -0.412 ----- 2.863 -0.102 ----- RESID 55 (K): 1.336 -0.229 ----- 0.918 -3.400 2.714 RESID 56 (T): 6.396 -0.182 ----- 0.893 -1.021 1.685 RESID 57 (K): 0.109 -0.176 ----- -0.071 -0.895 -0.458 RESID 58 (E): -1.061 -0.081 ----- 0.009 1.123 -0.685 RESID 59 (Y): -1.224 0.135 ----- -0.454 -0.039 0.564 RESID 60 (I): -0.103 0.112 ----- -2.456 -1.804 -0.169 RESID 61 (N): -2.818 -0.009 ----- -1.184 -0.080 -0.519 RESID 62 (S): -2.103 0.163 ----- -1.432 0.223 -0.120 RESID 63 (A): -1.180 0.041 ----- -0.170 0.161 1.076 RESID 64 (Y): -1.538 -0.107 ----- 0.424 -1.271 -0.239 RESID 65 (K): -0.049 -0.079 ----- -0.167 -0.229 -0.631 RESID 66 (D): -1.934 -0.131 ----- 0.997 -1.111 0.026 RESID 67 (Y): 0.246 -0.072 ----- -0.356 -2.164 -0.090 RESID 68 (K): ----- 0.027 ----- -1.459 -0.575 -0.612 RESID 69 (N): -1.817 -0.057 ----- -0.745 -1.301 0.258 RESID 70 (I): -0.810 0.408 ----- -0.721 -0.678 -0.084 RESID 71 (V): 0.290 -0.261 ----- 0.498 -0.528 -0.723 RESID 72 (V): -0.853 0.138 ----- 1.048 -0.641 -0.051 RESID 73 (I): 0.924 -0.479 ----- 0.195 -0.898 -0.107 RESID 74 (D): -0.165 -0.875 ----- 0.669 -1.589 -0.270 RESID 75 (T): -4.336 0.230 ----- -1.417 1.373 -0.425 RESID 76 (S): -3.256 -0.026 ----- 0.073 -0.396 1.424 RESID 77 (G): -0.496 ----- ----- -0.257 ----- 0.065 RESID 78 (K): -3.549 -0.223 ----- -0.172 -0.203 1.138 RESID 79 (G): -0.170 ----- ----- 0.426 ----- -0.993 RESID 80 (Y): ----- -0.092 ----- -0.342 -0.549 0.089 RESID 81 (I): 0.050 -0.080 ----- -2.948 -0.632 -0.470 RESID 82 (E): 1.785 -0.044 ----- 0.916 -0.469 0.558 RESID 83 (D): -0.302 0.035 ----- -0.226 -1.540 0.303 RESID 84 (L): 1.787 -0.249 ----- 0.462 0.314 0.446 RESID 85 (N): -1.743 0.069 ----- -0.746 -0.221 -0.381 RESID 86 (E): -2.038 0.012 ----- -0.720 0.772 -0.416 RESID 87 (C): -1.861 0.234 ----- -3.340 1.180 -0.680 RESID 88 (I): -0.072 -0.774 ----- 1.400 1.048 -1.099 RESID 89 (G): -4.310 ----- ----- -1.198 ----- 0.091 RESID 90 (Y): -1.767 -0.759 ----- 0.829 -1.742 -0.084 RESID 91 (F): -1.778 -0.108 ----- -0.342 1.370 -0.039 RESID 92 (S): ----- 0.027 ----- ----- ----- -0.062 RESID 93 (E): 0.959 0.011 ----- 0.429 -0.659 0.017 RESID 94 (P): ----- 0.219 ----- 1.284 -1.245 ----- RESID 95 (F): 5.590 -0.187 ----- -1.125 0.468 0.776 RESID 96 (L): -1.973 -0.326 ----- 0.485 1.706 -0.978 RESID 97 (V): -1.753 0.418 ----- -0.468 0.671 0.287 RESID 98 (V): 1.794 0.195 ----- 0.323 0.441 0.834 RESID 99 (S): 2.875 -0.339 ----- 1.000 -0.913 -1.073 RESID 100 (S): -4.605 -0.412 ----- -0.934 0.460 -1.291 RESID 101 (D): -2.393 -0.142 ----- -1.127 0.013 -0.501 RESID 102 (L): -1.076 -0.201 ----- -0.394 1.932 -0.992 RESID 103 (I): ----- -0.242 ----- ----- ----- 0.226 RESID 104 (N): ----- -0.242 ----- 1.077 -1.586 -0.286 RESID 105 (L): ----- 0.621 ----- -1.337 6.906 -0.279 RESID 106 (K): ----- 0.200 ----- -1.651 0.734 1.088 RESID 107 (S): 2.028 -0.243 ----- -2.856 ----- 0.089 RESID 108 (K): -0.468 -0.371 ----- 1.586 0.174 -1.125 RESID 109 (I): -3.398 0.121 ----- -2.183 0.006 -0.442 RESID 110 (I): 0.086 -0.094 ----- -1.279 -0.164 -0.865 RESID 111 (N): -0.522 -0.276 ----- -0.884 -1.571 0.374 RESID 112 (S): -2.909 0.050 ----- -0.442 -0.315 -0.285 RESID 113 (I): 2.843 -0.353 ----- 1.471 1.626 -0.816 RESID 114 (V): -0.932 -0.623 ----- 0.019 1.407 0.045 RESID 115 (D): -4.841 0.113 ----- -0.644 -1.352 0.037 RESID 116 (Y): 2.065 -0.004 ----- -0.666 -0.380 -0.024 RESID 117 (F): -1.935 -0.207 ----- 0.617 -0.640 -0.314 RESID 118 (Y): -3.174 0.219 ----- -1.136 -1.149 -0.854 RESID 119 (C): 2.043 0.129 ----- -0.305 -0.743 -0.171 RESID 120 (I): -1.321 0.339 ----- -2.105 -0.840 0.177 RESID 121 (K): 1.753 -0.338 ----- -2.156 -0.028 0.193 RESID 122 (A): -3.732 -0.034 ----- -1.143 -0.557 -0.731 RESID 123 (K): -0.599 0.011 ----- -0.292 0.214 -0.689 RESID 124 (T): -3.050 -0.176 ----- -2.352 -1.199 0.497 RESID 125 (P): ----- 0.259 ----- 0.114 0.043 ----- RESID 126 (D): -2.410 -0.092 ----- -1.889 -1.167 -0.170 RESID 127 (V): 0.217 -0.353 ----- 1.085 0.594 0.221 RESID 128 (E): -0.630 -0.168 ----- 0.240 2.398 0.067 RESID 129 (A): -0.265 -0.344 ----- -0.819 -0.040 0.162 RESID 130 (L): -0.184 0.155 ----- -1.290 2.287 0.229 RESID 131 (A): 2.814 0.099 ----- -0.372 -2.700 -0.301 RESID 132 (V): -1.396 -0.052 ----- 0.566 -1.203 -0.750 RESID 133 (M): 1.999 -0.063 ----- -1.427 0.531 0.044 RESID 134 (I): 5.882 0.436 ----- -0.536 1.330 1.193 RESID 135 (P): ----- -0.029 ----- 0.770 -0.259 ----- RESID 136 (K): 1.196 -0.189 ----- 1.027 0.664 -0.208 RESID 137 (E): -1.966 -0.026 ----- -0.293 -1.088 0.775 RESID 138 (K): 1.280 -0.126 ----- -1.107 -0.774 0.220 RESID 139 (Y): -1.480 0.371 ----- -2.135 1.854 0.097 RESID 140 (P): ----- 0.039 ----- -0.927 -0.552 ----- RESID 141 (N): 1.785 -0.267 ----- 1.357 -0.450 -0.179 RESID 142 (P): ----- -0.284 ----- 0.253 -0.533 ----- RESID 143 (S): ----- ----- ----- ----- ----- 0.487 RESID 145 (D): ----- 0.326 ----- -1.161 0.033 -0.192 RESID 146 (F): ----- 0.482 ----- 0.251 ----- 0.048 RESID 147 (N): ----- 0.097 ----- 0.065 0.273 0.140 RESID 148 (G): ----- ----- ----- 0.497 ----- 1.106 RESID 149 (L): 3.185 0.197 ----- -0.899 1.654 -0.345 RESID 150 (V): 5.669 -0.088 ----- -0.168 0.870 1.018 RESID 151 (P): ----- 0.109 ----- 0.810 -0.772 ----- RESID 152 (A): -1.007 -0.335 ----- -0.005 -1.242 -0.451 RESID 153 (G): -4.590 ----- ----- -0.245 ----- 0.539 RESID 154 (I): -1.219 0.063 ----- -0.086 0.152 -1.135 RESID 155 (N): 3.021 0.272 ----- 0.180 -0.054 -0.106 RESID 156 (V): 0.994 0.089 ----- 0.379 -1.535 0.324 RESID 157 (V): 1.763 -0.191 ----- 0.311 0.052 0.099 RESID 158 (S): 0.514 -0.210 ----- 4.242 -1.875 0.442 RESID 159 (P): ----- 0.033 ----- -1.209 -2.418 ----- RESID 160 (K): 2.703 -0.196 ----- 0.004 -0.695 -0.097 RESID 161 (H): ----- -0.098 ----- 0.412 -0.451 -0.090 RESID 162 (G): ----- ----- ----- 0.155 ----- 0.047 RESID 163 (Y): ----- -0.508 ----- 2.131 -3.032 0.175 RESID 164 (Q): 2.261 -0.120 ----- -0.530 -0.646 -0.473 RESID 165 (K): 3.374 -0.017 ----- -0.100 -1.323 0.072 RESID 166 (E): 3.164 0.319 ----- -0.419 2.174 -0.206 RESID 167 (E): 0.488 0.046 ----- -0.278 0.556 -0.755 RESID 168 (I): -1.963 0.162 ----- 0.201 1.617 0.105 RESID 169 (M): -0.914 -0.398 ----- -0.149 0.183 -0.466 RESID 170 (V): 0.954 -0.255 ----- 0.681 -0.882 0.089 RESID 171 (I): 1.465 -0.059 ----- -0.034 -0.321 0.583 RESID 172 (D): 2.300 0.012 ----- -0.944 -1.178 -0.119 RESID 173 (E): -2.043 0.046 ----- -1.504 1.962 -0.772 RESID 174 (L): -3.865 -0.091 ----- 0.815 -2.552 -0.086 RESID 175 (I): 12.448 0.043 ----- 1.553 -1.230 -0.697 RESID 176 (F): ----- -0.042 ----- 1.319 ----- 0.226 RESID 177 (N): ----- -0.140 ----- 1.767 -1.302 -0.239 RESID 178 (I): ----- -0.335 ----- ----- ----- -0.124 RESID 179 (N): ----- -0.119 ----- -0.264 -0.067 -0.901 RESID 180 (T): -2.237 0.001 ----- 0.029 3.058 -0.140 RESID 181 (K): 5.313 -0.223 ----- 0.795 0.314 0.858 RESID 182 (D): ----- 0.229 ----- -0.188 0.943 0.329 RESID 183 (D): 0.756 0.169 ----- -0.109 1.090 0.162 RESID 184 (L): -0.592 0.045 ----- 0.022 -0.190 0.130 RESID 185 (K): -1.314 -0.163 ----- 0.206 -0.268 0.055 RESID 186 (L): 0.635 0.112 ----- -0.266 -0.291 -0.455 RESID 187 (A): -0.651 -0.028 ----- -0.179 0.727 -0.006 RESID 188 (E): -2.041 -0.278 ----- 1.283 0.385 -0.261 RESID 189 (M): -2.320 0.004 ----- -0.872 -0.401 -0.622 RESID 190 (L): 1.719 -0.160 ----- -0.789 1.436 0.615 RESID 191 (L): 0.027 0.109 ----- -0.209 0.473 0.859 RESID 192 (K): 1.527 0.144 ----- 0.499 0.491 -0.310 RESID 193 (K): ----- 0.099 ----- -1.567 0.136 0.581 RESID 194 (D): 4.448 -0.015 ----- 0.596 0.129 0.024 RESID 195 (G): -0.860 ----- ----- 0.485 ----- 0.456 DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 148 Average Difference: 0.306 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 190 Average Difference: 0.035 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 178 Average Difference: 0.190 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 166 Average Difference: 0.115 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 171 Average Difference: 0.030 +/- 0.586 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 126.226 3.150 RESID 2 (D): HA 5.596 5.596 5.302 0.294 RESID 2 (D): CA 53.836 53.836 53.523 0.313 RESID 2 (D): CB 43.829 43.829 44.333 -0.504 RESID 2 (D): H 9.699 9.699 8.556 1.143 RESID 3 (A): N 118.044 118.044 121.644 -3.600 RESID 3 (A): HA 5.754 5.754 4.809 0.945 RESID 3 (A): CA 49.866 49.866 50.564 -0.698 RESID 3 (A): CB 24.963 24.963 21.747 3.216 RESID 3 (A): H 8.944 8.944 9.134 -0.190 RESID 4 (L): N 123.662 123.662 126.593 -2.931 RESID 4 (L): HA 5.504 5.504 5.497 0.007 RESID 4 (L): CA 52.626 52.626 53.485 -0.859 RESID 4 (L): CB 45.856 45.856 44.855 1.001 RESID 4 (L): H 9.674 9.674 9.050 0.624 RESID 5 (I): N 124.004 124.004 127.435 -3.431 RESID 5 (I): HA 4.879 4.879 4.434 0.445 RESID 5 (I): CA 59.366 59.366 60.323 -0.957 RESID 5 (I): CB 38.715 38.715 38.724 -0.009 RESID 5 (I): H 9.470 9.470 9.314 0.156 RESID 6 (M): N 126.181 126.181 126.260 -0.079 RESID 6 (M): HA 4.594 4.594 5.319 -0.725 RESID 6 (M): CA 54.699 54.699 54.138 0.562 RESID 6 (M): CB 32.126 32.126 32.982 -0.856 RESID 6 (M): H 8.631 8.631 8.086 0.545 RESID 7 (A): N 130.960 130.960 127.372 3.588 RESID 7 (A): HA 4.756 4.756 4.904 -0.148 RESID 7 (A): CA 51.103 51.103 51.049 0.054 RESID 7 (A): CB 19.036 19.036 19.933 -0.897 RESID 7 (A): H 8.401 8.401 8.503 -0.102 RESID 8 (G): N 104.612 104.612 111.297 -6.685 RESID 8 (G): CA 45.373 45.373 45.170 0.203 RESID 8 (G): H 8.134 8.134 8.113 0.021 RESID 20 (P): HA 4.249 4.249 4.379 -0.130 RESID 20 (P): CA 65.266 65.266 64.993 0.273 RESID 20 (P): CB 32.111 32.111 31.804 0.307 RESID 21 (L): N 109.333 109.333 116.580 -7.247 RESID 21 (L): HA 4.285 4.285 4.150 0.135 RESID 21 (L): CA 52.514 52.514 54.150 -1.636 RESID 21 (L): CB 41.059 41.059 41.230 -0.172 RESID 21 (L): H 7.497 7.497 7.910 -0.413 RESID 22 (I): N 122.694 122.694 121.544 1.150 RESID 22 (I): HA 3.625 3.625 3.909 -0.284 RESID 22 (I): CA 62.818 62.818 61.875 0.943 RESID 22 (I): CB 38.046 38.046 37.978 0.068 RESID 22 (I): H 7.550 7.550 7.268 0.282 RESID 23 (K): N 124.165 124.165 127.922 -3.757 RESID 23 (K): HA 4.634 4.634 4.612 0.022 RESID 23 (K): CA 55.008 55.008 56.398 -1.391 RESID 23 (K): CB 33.136 33.136 33.167 -0.031 RESID 23 (K): H 7.973 7.973 8.522 -0.549 RESID 24 (L): N 124.041 124.041 125.418 -1.377 RESID 24 (L): HA 4.688 4.688 4.692 -0.004 RESID 24 (L): CA 53.800 53.800 54.102 -0.302 RESID 24 (L): CB 44.599 44.599 44.569 0.030 RESID 24 (L): H 9.010 9.010 9.284 -0.274 RESID 25 (C): HA 3.989 3.989 4.134 -0.145 RESID 25 (C): CA 59.797 59.797 59.938 -0.141 RESID 25 (C): CB 26.086 26.086 27.241 -1.155 RESID 25 (C): H 8.445 8.445 9.359 -0.914 RESID 26 (G): CA 45.369 45.369 45.087 0.282 RESID 26 (G): H 8.564 8.564 8.493 0.071 RESID 27 (R): N 119.594 119.594 118.932 0.662 RESID 27 (R): HA 4.829 4.829 4.841 -0.012 RESID 27 (R): CA 53.755 53.755 54.091 -0.336 RESID 27 (R): CB 32.609 32.609 33.268 -0.659 RESID 27 (R): H 7.601 7.601 7.948 -0.347 RESID 28 (C): N 121.233 121.233 117.915 3.318 RESID 28 (C): HA 4.372 4.372 5.104 -0.732 RESID 28 (C): CA 59.667 59.667 59.132 0.535 RESID 28 (C): CB 27.708 27.708 29.551 -1.843 RESID 28 (C): H 8.541 8.541 9.039 -0.498 RESID 29 (L): N 124.858 124.858 122.803 2.055 RESID 29 (L): HA 4.244 4.244 4.126 0.118 RESID 29 (L): CA 58.820 58.820 58.481 0.339 RESID 29 (L): CB 41.126 41.126 41.636 -0.510 RESID 29 (L): H 8.727 8.727 8.403 0.324 RESID 30 (I): N 113.730 113.730 120.254 -6.524 RESID 30 (I): HA 4.280 4.280 3.719 0.561 RESID 30 (I): CA 63.425 63.425 64.799 -1.374 RESID 30 (I): CB 38.230 38.230 38.043 0.187 RESID 30 (I): H 8.965 8.965 7.688 1.277 RESID 31 (D): N 123.420 123.420 119.686 3.734 RESID 31 (D): HA 4.398 4.398 4.588 -0.190 RESID 31 (D): CA 57.632 57.632 57.788 -0.156 RESID 31 (D): CB 40.161 40.161 40.891 -0.730 RESID 31 (D): H 8.086 8.086 7.814 0.272 RESID 32 (Y): N 116.041 116.041 119.530 -3.489 RESID 32 (Y): HA 4.141 4.141 4.240 -0.099 RESID 32 (Y): CA 61.150 61.150 62.024 -0.874 RESID 32 (Y): CB 36.828 36.828 38.624 -1.796 RESID 32 (Y): H 8.007 8.007 8.140 -0.133 RESID 33 (V): N 119.618 119.618 120.142 -0.524 RESID 33 (V): HA 4.027 4.027 3.714 0.313 RESID 33 (V): CA 64.307 64.307 66.309 -2.002 RESID 33 (V): CB 33.005 33.005 31.951 1.054 RESID 33 (V): H 7.584 7.584 8.222 -0.638 RESID 34 (V): N 117.527 117.527 120.439 -2.912 RESID 34 (V): HA 3.197 3.197 3.553 -0.356 RESID 34 (V): CA 67.025 67.025 66.833 0.192 RESID 34 (V): CB 31.977 31.977 31.320 0.657 RESID 34 (V): H 8.127 8.127 8.377 -0.250 RESID 35 (S): N 110.295 110.295 115.153 -4.858 RESID 35 (S): HA 4.202 4.202 4.199 0.003 RESID 35 (S): CA 64.005 64.005 64.022 -0.017 RESID 35 (S): CB 60.590 60.590 60.577 0.013 RESID 35 (S): H 7.718 7.718 8.522 -0.804 RESID 36 (P): HA 4.292 4.292 4.308 -0.016 RESID 36 (P): CA 65.311 65.311 65.694 -0.383 RESID 36 (P): CB 30.416 30.416 31.598 -1.182 RESID 37 (L): N 117.720 117.720 118.266 -0.546 RESID 37 (L): HA 3.907 3.907 4.118 -0.211 RESID 37 (L): CA 57.736 57.736 57.367 0.369 RESID 37 (L): CB 41.692 41.692 41.586 0.106 RESID 37 (L): H 6.761 6.761 7.307 -0.546 RESID 38 (L): N 121.961 121.961 121.696 0.265 RESID 38 (L): HA 4.020 4.020 4.123 -0.103 RESID 38 (L): CA 57.149 57.149 58.104 -0.955 RESID 38 (L): CB 42.207 42.207 42.211 -0.004 RESID 38 (L): H 8.318 8.318 8.605 -0.287 RESID 39 (K): N 115.820 115.820 115.738 0.082 RESID 39 (K): HA 4.432 4.432 4.316 0.116 RESID 39 (K): CA 55.708 55.708 56.296 -0.588 RESID 39 (K): CB 32.728 32.728 32.729 -0.001 RESID 39 (K): H 6.960 6.960 7.894 -0.934 RESID 40 (S): N 117.398 117.398 116.796 0.602 RESID 40 (S): HA 4.702 4.702 4.504 0.198 RESID 40 (S): CA 58.644 58.644 57.819 0.825 RESID 40 (S): CB 65.644 65.644 65.107 0.537 RESID 40 (S): H 7.501 7.501 7.355 0.146 RESID 41 (K): N 114.948 114.948 119.536 -4.588 RESID 41 (K): HA 4.421 4.421 4.136 0.285 RESID 41 (K): CA 56.001 56.001 57.800 -1.799 RESID 41 (K): CB 32.160 32.160 32.692 -0.532 RESID 41 (K): H 9.057 9.057 8.591 0.466 RESID 42 (V): N 121.283 121.283 114.537 6.746 RESID 42 (V): HA 4.293 4.293 4.041 0.252 RESID 42 (V): CA 62.265 62.265 62.662 -0.397 RESID 42 (V): CB 31.859 31.859 32.308 -0.449 RESID 42 (V): H 7.920 7.920 7.345 0.575 RESID 43 (N): N 122.386 122.386 122.012 0.374 RESID 43 (N): HA 4.881 4.881 4.663 0.218 RESID 43 (N): CA 54.629 54.629 54.897 -0.267 RESID 43 (N): CB 38.734 38.734 40.428 -1.694 RESID 43 (N): H 8.334 8.334 8.887 -0.553 RESID 44 (N): N 117.830 117.830 116.687 1.143 RESID 44 (N): HA 4.968 4.968 4.953 0.015 RESID 44 (N): CA 52.541 52.541 52.658 -0.117 RESID 44 (N): CB 40.729 40.729 41.965 -1.236 RESID 44 (N): H 8.420 8.420 8.689 -0.269 RESID 45 (I): N 121.083 121.083 120.473 0.610 RESID 45 (I): HA 4.419 4.419 4.718 -0.299 RESID 45 (I): CA 60.335 60.335 58.613 1.722 RESID 45 (I): CB 40.300 40.300 37.425 2.875 RESID 45 (I): H 8.617 8.617 8.782 -0.165 RESID 46 (F): N 126.956 126.956 127.429 -0.473 RESID 46 (F): HA 5.383 5.383 5.459 -0.076 RESID 46 (F): CA 55.166 55.166 56.051 -0.885 RESID 46 (F): CB 40.822 40.822 40.832 -0.010 RESID 46 (F): H 9.487 9.487 9.444 0.043 RESID 47 (I): N 121.877 121.877 125.591 -3.714 RESID 47 (I): HA 4.689 4.689 4.851 -0.162 RESID 47 (I): CA 60.513 60.513 60.111 0.402 RESID 47 (I): CB 39.388 39.388 39.615 -0.227 RESID 47 (I): H 9.123 9.123 9.188 -0.065 RESID 48 (A): N 130.572 130.572 132.027 -1.455 RESID 48 (A): HA 5.133 5.133 4.987 0.146 RESID 48 (A): CA 50.586 50.586 50.801 -0.215 RESID 48 (A): CB 19.697 19.697 20.544 -0.847 RESID 48 (A): H 8.909 8.909 9.012 -0.103 RESID 49 (T): N 112.361 112.361 114.104 -1.743 RESID 49 (T): HA 4.351 4.351 5.211 -0.860 RESID 49 (T): CA 60.038 60.038 59.579 0.459 RESID 49 (T): CB 70.350 70.350 72.467 -2.117 RESID 49 (T): H 8.479 8.479 8.842 -0.363 RESID 50 (S): N 117.929 117.929 114.956 2.973 RESID 50 (S): HA 5.504 5.504 5.421 0.083 RESID 50 (S): CA 57.173 57.173 54.953 2.220 RESID 50 (S): CB 66.004 66.004 64.155 1.849 RESID 50 (S): H 8.224 8.224 8.046 0.178 RESID 51 (P): HA 4.448 4.448 4.333 0.115 RESID 51 (P): CA 64.248 64.248 65.496 -1.248 RESID 51 (P): CB 31.454 31.454 31.786 -0.332 RESID 52 (N): N 111.328 111.328 113.284 -1.956 RESID 52 (N): HA 4.715 4.715 4.706 0.009 RESID 52 (N): CA 53.674 53.674 54.637 -0.963 RESID 52 (N): CB 39.388 39.388 38.786 0.602 RESID 52 (N): H 8.126 8.126 8.708 -0.582 RESID 53 (T): N 111.069 111.069 110.956 0.113 RESID 53 (T): HA 4.785 4.785 4.793 -0.008 RESID 53 (T): CA 58.435 58.435 59.622 -1.187 RESID 53 (T): CB 69.350 69.350 69.389 -0.039 RESID 53 (T): H 8.015 8.015 7.924 0.091 RESID 54 (P): HA 4.504 4.504 4.984 -0.480 RESID 54 (P): CA 65.108 65.108 62.193 2.915 RESID 54 (P): CB 31.351 31.351 31.745 -0.394 RESID 55 (K): N 123.727 123.727 122.502 1.225 RESID 55 (K): HA 4.165 4.165 4.578 -0.413 RESID 55 (K): CA 58.635 58.635 57.713 0.922 RESID 55 (K): CB 30.000 30.000 33.476 -3.476 RESID 55 (K): H 10.670 10.670 7.877 2.793 RESID 56 (T): N 125.333 125.333 118.599 6.734 RESID 56 (T): HA 3.891 3.891 4.096 -0.205 RESID 56 (T): CA 68.413 68.413 67.454 0.959 RESID 56 (T): CB 67.546 67.546 68.528 -0.983 RESID 56 (T): H 9.850 9.850 8.180 1.670 RESID 57 (K): N 121.681 121.681 121.323 0.358 RESID 57 (K): HA 3.710 3.710 3.944 -0.234 RESID 57 (K): CA 60.784 60.784 60.229 0.555 RESID 57 (K): CB 31.427 31.427 32.023 -0.596 RESID 57 (K): H 7.489 7.489 7.794 -0.305 RESID 58 (E): N 116.752 116.752 118.426 -1.674 RESID 58 (E): HA 3.992 3.992 4.053 -0.061 RESID 58 (E): CA 59.122 59.122 59.181 -0.059 RESID 58 (E): CB 29.750 29.750 28.647 1.103 RESID 58 (E): H 7.508 7.508 8.230 -0.722 RESID 59 (Y): N 120.756 120.756 121.608 -0.852 RESID 59 (Y): HA 4.283 4.283 4.239 0.044 RESID 59 (Y): CA 61.114 61.114 61.410 -0.296 RESID 59 (Y): CB 38.810 38.810 39.056 -0.246 RESID 59 (Y): H 8.565 8.565 7.832 0.733 RESID 60 (I): N 119.251 119.251 119.644 -0.393 RESID 60 (I): HA 3.516 3.516 3.521 -0.005 RESID 60 (I): CA 63.139 63.139 65.707 -2.568 RESID 60 (I): CB 35.996 35.996 37.812 -1.816 RESID 60 (I): H 8.588 8.588 8.705 -0.117 RESID 61 (N): N 115.246 115.246 118.129 -2.883 RESID 61 (N): HA 4.425 4.425 4.380 0.045 RESID 61 (N): CA 54.931 54.931 56.274 -1.343 RESID 61 (N): CB 38.275 38.275 38.408 -0.133 RESID 61 (N): H 7.901 7.901 8.611 -0.710 RESID 62 (S): N 112.103 112.103 113.966 -1.863 RESID 62 (S): HA 4.418 4.418 4.283 0.135 RESID 62 (S): CA 59.613 59.613 60.912 -1.299 RESID 62 (S): CB 63.530 63.530 63.404 0.126 RESID 62 (S): H 7.519 7.519 7.506 0.013 RESID 63 (A): N 123.469 123.469 124.475 -1.006 RESID 63 (A): HA 3.896 3.896 3.869 0.027 RESID 63 (A): CA 54.030 54.030 54.308 -0.278 RESID 63 (A): CB 18.255 18.255 18.175 0.080 RESID 63 (A): H 8.785 8.785 7.906 0.879 RESID 64 (Y): N 113.136 113.136 114.744 -1.608 RESID 64 (Y): HA 4.832 4.832 4.658 0.174 RESID 64 (Y): CA 57.011 57.011 57.092 -0.081 RESID 64 (Y): CB 36.310 36.310 37.152 -0.842 RESID 64 (Y): H 7.741 7.741 8.081 -0.340 RESID 65 (K): N 119.743 119.743 120.881 -1.138 RESID 65 (K): HA 4.075 4.075 4.284 -0.209 RESID 65 (K): CA 58.575 58.575 59.337 -0.762 RESID 65 (K): CB 31.809 31.809 32.254 -0.445 RESID 65 (K): H 6.710 6.710 7.521 -0.811 RESID 66 (D): N 116.236 116.236 118.389 -2.153 RESID 66 (D): HA 4.518 4.518 4.477 0.041 RESID 66 (D): CA 54.885 54.885 53.303 1.582 RESID 66 (D): CB 40.148 40.148 40.915 -0.767 RESID 66 (D): H 8.464 8.464 8.135 0.329 RESID 67 (Y): N 120.165 120.165 117.782 2.383 RESID 67 (Y): HA 4.556 4.556 4.304 0.252 RESID 67 (Y): CA 57.157 57.157 58.170 -1.013 RESID 67 (Y): CB 37.435 37.435 38.831 -1.396 RESID 67 (Y): H 7.772 7.772 7.687 0.085 RESID 68 (K): HA 4.215 4.215 4.256 -0.041 RESID 68 (K): CA 57.142 57.142 57.806 -0.665 RESID 68 (K): CB 31.845 31.845 32.620 -0.775 RESID 68 (K): H 8.189 8.189 8.946 -0.757 RESID 69 (N): N 113.782 113.782 116.859 -3.077 RESID 69 (N): HA 4.570 4.570 4.783 -0.213 RESID 69 (N): CA 52.516 52.516 53.013 -0.497 RESID 69 (N): CB 36.781 36.781 38.681 -1.900 RESID 69 (N): H 8.694 8.694 8.291 0.403 RESID 70 (I): N 119.594 119.594 121.231 -1.637 RESID 70 (I): HA 4.926 4.926 4.681 0.245 RESID 70 (I): CA 60.076 60.076 60.474 -0.398 RESID 70 (I): CB 38.398 38.398 39.468 -1.070 RESID 70 (I): H 7.065 7.065 7.703 -0.638 RESID 71 (V): N 128.247 128.247 127.430 0.817 RESID 71 (V): HA 4.129 4.129 3.979 0.150 RESID 71 (V): CA 60.411 60.411 59.644 0.767 RESID 71 (V): CB 35.334 35.334 35.382 -0.048 RESID 71 (V): H 8.254 8.254 8.936 -0.682 RESID 72 (V): N 126.351 126.351 127.441 -1.090 RESID 72 (V): HA 4.757 4.757 4.662 0.095 RESID 72 (V): CA 61.504 61.504 60.618 0.886 RESID 72 (V): CB 32.003 32.003 33.188 -1.185 RESID 72 (V): H 8.400 8.400 8.186 0.214 RESID 73 (I): N 125.755 125.755 124.923 0.832 RESID 73 (I): HA 4.300 4.300 4.629 -0.329 RESID 73 (I): CA 59.410 59.410 59.147 0.264 RESID 73 (I): CB 41.035 41.035 41.767 -0.731 RESID 73 (I): H 8.918 8.918 9.138 -0.220 RESID 74 (D): N 122.997 122.997 122.434 0.563 RESID 74 (D): HA 4.940 4.940 5.606 -0.666 RESID 74 (D): CA 53.782 53.782 53.334 0.448 RESID 74 (D): CB 42.226 42.226 42.952 -0.726 RESID 74 (D): H 8.118 8.118 8.463 -0.345 RESID 75 (T): N 114.040 114.040 115.881 -1.841 RESID 75 (T): HA 4.825 4.825 4.538 0.287 RESID 75 (T): CA 59.764 59.764 60.459 -0.695 RESID 75 (T): CB 71.822 71.822 71.836 -0.014 RESID 75 (T): H 8.584 8.584 8.884 -0.300 RESID 76 (S): N 115.619 115.619 118.660 -3.041 RESID 76 (S): HA 4.285 4.285 4.430 -0.145 RESID 76 (S): CA 60.943 60.943 59.292 1.651 RESID 76 (S): CB 62.652 62.652 63.034 -0.382 RESID 76 (S): H 10.293 10.293 8.798 1.495 RESID 77 (G): N 111.069 111.069 111.052 0.017 RESID 77 (G): CA 47.014 47.014 47.096 -0.082 RESID 77 (G): H 8.437 8.437 8.696 -0.259 RESID 78 (K): N 120.110 120.110 122.516 -2.406 RESID 78 (K): HA 4.084 4.084 4.114 -0.030 RESID 78 (K): CA 57.171 57.171 57.667 -0.496 RESID 78 (K): CB 32.535 32.535 32.593 -0.057 RESID 78 (K): H 8.821 8.821 8.202 0.619 RESID 79 (G): N 105.830 105.830 106.318 -0.488 RESID 79 (G): CA 44.618 44.618 44.222 0.396 RESID 79 (G): H 7.314 7.314 8.388 -1.074 RESID 80 (Y): HA 4.088 4.088 4.114 -0.026 RESID 80 (Y): CA 62.555 62.555 62.249 0.306 RESID 80 (Y): CB 38.501 38.501 38.459 0.042 RESID 80 (Y): H 8.804 8.804 8.920 -0.116 RESID 81 (I): N 117.442 117.442 113.893 3.549 RESID 81 (I): HA 3.616 3.616 3.703 -0.087 RESID 81 (I): CA 62.719 62.719 64.670 -1.951 RESID 81 (I): CB 36.908 36.908 37.530 -0.622 RESID 81 (I): H 8.205 8.205 8.166 0.039 RESID 82 (E): N 121.402 121.402 121.193 0.209 RESID 82 (E): HA 3.909 3.909 3.925 -0.016 RESID 82 (E): CA 60.528 60.528 59.634 0.894 RESID 82 (E): CB 28.496 28.496 28.851 -0.355 RESID 82 (E): H 8.804 8.804 8.156 0.648 RESID 83 (D): N 120.627 120.627 121.306 -0.679 RESID 83 (D): HA 4.425 4.425 4.468 -0.043 RESID 83 (D): CA 57.025 57.025 56.966 0.059 RESID 83 (D): CB 39.565 39.565 40.994 -1.429 RESID 83 (D): H 8.672 8.672 8.123 0.549 RESID 84 (L): N 122.103 122.103 120.607 1.496 RESID 84 (L): HA 3.726 3.726 3.930 -0.204 RESID 84 (L): CA 58.644 58.644 58.035 0.609 RESID 84 (L): CB 41.418 41.418 40.934 0.484 RESID 84 (L): H 8.355 8.355 7.938 0.417 RESID 85 (N): N 116.365 116.365 117.689 -1.324 RESID 85 (N): HA 4.441 4.441 4.251 0.190 RESID 85 (N): CA 55.933 55.933 56.710 -0.777 RESID 85 (N): CB 38.236 38.236 38.243 -0.007 RESID 85 (N): H 8.225 8.225 8.470 -0.245 RESID 86 (E): N 118.561 118.561 120.658 -2.097 RESID 86 (E): HA 4.211 4.211 4.110 0.101 RESID 86 (E): CA 58.403 58.403 58.994 -0.591 RESID 86 (E): CB 30.150 30.150 29.285 0.865 RESID 86 (E): H 7.788 7.788 8.086 -0.298 RESID 87 (C): N 115.977 115.977 117.183 -1.206 RESID 87 (C): HA 4.534 4.534 4.058 0.476 RESID 87 (C): CA 60.840 60.840 64.606 -3.766 RESID 87 (C): CB 29.156 29.156 27.969 1.187 RESID 87 (C): H 7.906 7.906 8.412 -0.506 RESID 88 (I): N 117.140 117.140 116.908 0.232 RESID 88 (I): HA 3.651 3.651 4.371 -0.720 RESID 88 (I): CA 65.618 65.618 64.279 1.339 RESID 88 (I): CB 38.409 38.409 37.251 1.158 RESID 88 (I): H 7.439 7.439 8.500 -1.061 RESID 89 (G): N 103.966 103.966 108.647 -4.681 RESID 89 (G): CA 45.438 45.438 46.635 -1.197 RESID 89 (G): H 8.076 8.076 7.915 0.161 RESID 90 (Y): N 117.134 117.134 117.569 -0.435 RESID 90 (Y): HA 3.754 3.754 4.404 -0.650 RESID 90 (Y): CA 58.747 58.747 57.914 0.833 RESID 90 (Y): CB 36.461 36.461 38.372 -1.911 RESID 90 (Y): H 7.435 7.435 7.305 0.130 RESID 91 (F): N 117.317 117.317 118.689 -1.372 RESID 91 (F): HA 4.509 4.509 4.588 -0.079 RESID 91 (F): CA 56.909 56.909 56.978 -0.069 RESID 91 (F): CB 42.589 42.589 41.297 1.292 RESID 91 (F): H 7.426 7.426 7.307 0.119 RESID 92 (S): HA 4.602 4.602 4.569 0.033 RESID 92 (S): H 8.646 8.646 8.693 -0.047 RESID 93 (E): N 121.680 121.680 120.367 1.313 RESID 93 (E): HA 4.887 4.887 4.805 0.082 RESID 93 (E): CA 53.750 53.750 53.039 0.711 RESID 93 (E): CB 31.179 31.179 32.482 -1.303 RESID 93 (E): H 8.049 8.049 7.773 0.276 RESID 94 (P): HA 4.845 4.845 4.648 0.197 RESID 94 (P): CA 64.039 64.039 62.960 1.079 RESID 94 (P): CB 31.436 31.436 32.441 -1.005 RESID 95 (F): N 121.556 121.556 117.536 4.020 RESID 95 (F): HA 5.059 5.059 5.037 0.022 RESID 95 (F): CA 54.374 54.374 55.621 -1.247 RESID 95 (F): CB 42.574 42.574 41.665 0.909 RESID 95 (F): H 8.671 8.671 8.230 0.441 RESID 96 (L): N 121.432 121.432 121.517 -0.085 RESID 96 (L): HA 4.588 4.588 4.984 -0.396 RESID 96 (L): CA 53.868 53.868 53.594 0.274 RESID 96 (L): CB 44.598 44.598 43.807 0.791 RESID 96 (L): H 8.198 8.198 9.070 -0.872 RESID 97 (V): N 126.078 126.078 125.393 0.685 RESID 97 (V): HA 5.086 5.086 4.652 0.434 RESID 97 (V): CA 61.380 61.380 60.913 0.467 RESID 97 (V): CB 33.388 33.388 33.062 0.326 RESID 97 (V): H 9.421 9.421 9.103 0.318 RESID 98 (V): N 123.693 123.693 119.785 3.908 RESID 98 (V): HA 4.919 4.919 4.786 0.133 RESID 98 (V): CA 59.293 59.293 59.143 0.150 RESID 98 (V): CB 35.492 35.492 35.260 0.232 RESID 98 (V): H 9.114 9.114 8.178 0.936 RESID 99 (S): N 118.500 118.500 115.790 2.710 RESID 99 (S): HA 4.687 4.687 4.893 -0.206 RESID 99 (S): CA 58.438 58.438 56.483 1.955 RESID 99 (S): CB 63.916 63.916 64.330 -0.414 RESID 99 (S): H 7.687 7.687 8.641 -0.954 RESID 100 (S): N 111.974 111.974 121.695 -9.721 RESID 100 (S): HA 4.049 4.049 4.413 -0.364 RESID 100 (S): CA 58.854 58.854 60.539 -1.685 RESID 100 (S): CB 64.005 64.005 63.312 0.693 RESID 100 (S): H 7.671 7.671 9.100 -1.429 RESID 101 (D): N 115.977 115.977 118.385 -2.408 RESID 101 (D): HA 4.604 4.604 4.765 -0.161 RESID 101 (D): CA 51.985 51.985 52.414 -0.429 RESID 101 (D): CB 40.731 40.731 40.911 -0.180 RESID 101 (D): H 7.666 7.666 7.575 0.091 RESID 102 (L): N 117.011 117.011 121.317 -4.306 RESID 102 (L): HA 4.529 4.529 4.468 0.061 RESID 102 (L): CA 54.199 54.199 54.154 0.045 RESID 102 (L): CB 44.314 44.314 41.954 2.360 RESID 102 (L): H 6.296 6.296 7.191 -0.895 RESID 103 (I): HA 4.290 4.290 3.828 0.462 RESID 103 (I): H 8.495 8.495 8.264 0.231 RESID 104 (N): HA 4.712 4.712 4.799 -0.087 RESID 104 (N): CA 53.430 53.430 53.025 0.405 RESID 104 (N): CB 38.660 38.660 36.782 1.878 RESID 104 (N): H 8.043 8.043 8.521 -0.477 RESID 105 (L): HA 5.089 5.089 4.534 0.555 RESID 105 (L): CA 53.310 53.310 54.638 -1.328 RESID 105 (L): CB 46.215 46.215 43.004 3.212 RESID 105 (L): H 8.469 8.469 7.645 0.824 RESID 106 (K): HA 4.286 4.286 4.263 0.023 RESID 106 (K): CA 56.840 56.840 58.383 -1.544 RESID 106 (K): CB 32.830 32.830 31.608 1.222 RESID 106 (K): H 9.287 9.287 7.385 1.902 RESID 107 (S): N 118.638 118.638 116.168 2.470 RESID 107 (S): HA 3.986 3.986 4.119 -0.133 RESID 107 (S): CA 58.570 58.570 62.510 -3.939 RESID 107 (S): H 8.600 8.600 8.383 0.217 RESID 108 (K): N 118.990 118.990 119.745 -0.755 RESID 108 (K): HA 3.960 3.960 4.248 -0.288 RESID 108 (K): CA 59.433 59.433 58.703 0.730 RESID 108 (K): CB 31.959 31.959 32.157 -0.198 RESID 108 (K): H 6.275 6.275 7.403 -1.128 RESID 109 (I): N 118.431 118.431 120.954 -2.523 RESID 109 (I): HA 3.862 3.862 3.853 0.009 RESID 109 (I): CA 62.903 62.903 62.739 0.164 RESID 109 (I): CB 37.931 37.931 36.853 1.078 RESID 109 (I): H 6.857 6.857 7.603 -0.746 RESID 110 (I): N 119.852 119.852 120.251 -0.399 RESID 110 (I): HA 3.385 3.385 3.504 -0.119 RESID 110 (I): CA 64.875 64.875 66.147 -1.272 RESID 110 (I): CB 37.204 37.204 37.327 -0.123 RESID 110 (I): H 7.420 7.420 7.999 -0.579 RESID 111 (N): N 117.216 117.216 118.096 -0.880 RESID 111 (N): HA 4.191 4.191 4.477 -0.286 RESID 111 (N): CA 55.677 55.677 56.484 -0.807 RESID 111 (N): CB 36.734 36.734 38.154 -1.420 RESID 111 (N): H 8.428 8.428 8.134 0.294 RESID 112 (S): N 114.401 114.401 117.114 -2.713 RESID 112 (S): HA 4.319 4.319 4.294 0.025 RESID 112 (S): CA 61.571 61.571 61.874 -0.304 RESID 112 (S): CB 62.604 62.604 62.797 -0.193 RESID 112 (S): H 7.696 7.696 7.975 -0.279 RESID 113 (I): N 125.705 125.705 122.617 3.088 RESID 113 (I): HA 3.560 3.560 3.904 -0.344 RESID 113 (I): CA 65.327 65.327 63.731 1.596 RESID 113 (I): CB 38.280 38.280 36.832 1.448 RESID 113 (I): H 7.871 7.871 8.453 -0.582 RESID 114 (V): N 119.594 119.594 121.509 -1.915 RESID 114 (V): HA 3.245 3.245 3.882 -0.637 RESID 114 (V): CA 67.082 67.082 67.378 -0.296 RESID 114 (V): CB 32.242 32.242 31.566 0.676 RESID 114 (V): H 7.965 7.965 7.935 0.030 RESID 115 (D): N 115.590 115.590 120.236 -4.646 RESID 115 (D): HA 4.492 4.492 4.417 0.075 RESID 115 (D): CA 56.956 56.956 57.866 -0.910 RESID 115 (D): CB 39.678 39.678 40.730 -1.052 RESID 115 (D): H 8.170 8.170 8.187 -0.017 RESID 116 (Y): N 122.848 122.848 122.005 0.843 RESID 116 (Y): HA 4.138 4.138 4.163 -0.025 RESID 116 (Y): CA 61.345 61.345 62.039 -0.694 RESID 116 (Y): CB 38.351 38.351 38.730 -0.379 RESID 116 (Y): H 8.421 8.421 8.321 0.100 RESID 117 (F): N 118.351 118.351 120.309 -1.958 RESID 117 (F): HA 3.801 3.801 4.048 -0.247 RESID 117 (F): CA 62.315 62.315 61.794 0.521 RESID 117 (F): CB 38.226 38.226 38.919 -0.693 RESID 117 (F): H 8.552 8.552 8.790 -0.238 RESID 118 (Y): N 114.815 114.815 118.356 -3.541 RESID 118 (Y): HA 4.041 4.041 3.893 0.148 RESID 118 (Y): CA 61.353 61.353 62.562 -1.209 RESID 118 (Y): CB 36.770 36.770 37.861 -1.091 RESID 118 (Y): H 7.819 7.819 8.603 -0.784 RESID 119 (C): N 120.627 120.627 118.701 1.926 RESID 119 (C): HA 4.094 4.094 4.002 0.092 RESID 119 (C): CA 62.453 62.453 64.666 -2.213 RESID 119 (C): CB 25.998 25.998 26.988 -0.990 RESID 119 (C): H 8.122 8.122 8.204 -0.082 RESID 120 (I): N 119.206 119.206 121.065 -1.859 RESID 120 (I): HA 3.726 3.726 3.396 0.330 RESID 120 (I): CA 63.327 63.327 65.530 -2.203 RESID 120 (I): CB 36.492 36.492 37.211 -0.719 RESID 120 (I): H 8.171 8.171 7.987 0.184 RESID 121 (K): N 121.531 121.531 119.750 1.781 RESID 121 (K): HA 3.726 3.726 4.078 -0.352 RESID 121 (K): CA 56.852 56.852 59.041 -2.189 RESID 121 (K): CB 31.927 31.927 31.958 -0.031 RESID 121 (K): H 7.938 7.938 7.704 0.234 RESID 122 (A): N 117.855 117.855 121.045 -3.190 RESID 122 (A): HA 4.048 4.048 4.088 -0.040 RESID 122 (A): CA 53.574 53.574 54.677 -1.103 RESID 122 (A): CB 18.026 18.026 18.692 -0.666 RESID 122 (A): H 7.170 7.170 7.813 -0.643 RESID 123 (K): N 116.107 116.107 116.278 -0.171 RESID 123 (K): HA 4.231 4.231 4.261 -0.030 RESID 123 (K): CA 57.413 57.413 57.666 -0.253 RESID 123 (K): CB 33.662 33.662 33.777 -0.115 RESID 123 (K): H 7.107 7.107 7.640 -0.533 RESID 124 (T): N 113.283 113.283 116.975 -3.692 RESID 124 (T): HA 4.622 4.622 4.778 -0.156 RESID 124 (T): CA 57.443 57.443 59.549 -2.106 RESID 124 (T): CB 69.312 69.312 69.290 0.022 RESID 124 (T): H 8.475 8.475 8.091 0.384 RESID 125 (P): HA 4.612 4.612 4.313 0.299 RESID 125 (P): CA 64.175 64.175 64.463 -0.288 RESID 125 (P): CB 31.958 31.958 31.962 -0.004 RESID 126 (D): N 115.073 115.073 115.709 -0.636 RESID 126 (D): HA 4.401 4.401 4.458 -0.057 RESID 126 (D): CA 53.385 53.385 55.443 -2.058 RESID 126 (D): CB 39.485 39.485 40.900 -1.415 RESID 126 (D): H 8.228 8.228 8.141 0.087 RESID 127 (V): N 120.369 120.369 119.202 1.167 RESID 127 (V): HA 3.456 3.456 3.855 -0.399 RESID 127 (V): CA 64.922 64.922 63.446 1.476 RESID 127 (V): CB 31.670 31.670 32.267 -0.597 RESID 127 (V): H 7.533 7.533 7.341 0.192 RESID 128 (E): N 124.563 124.563 125.281 -0.718 RESID 128 (E): HA 4.396 4.396 4.674 -0.278 RESID 128 (E): CA 55.677 55.677 56.482 -0.805 RESID 128 (E): CB 33.491 33.491 31.713 1.778 RESID 128 (E): H 8.394 8.394 8.179 0.215 RESID 129 (A): N 120.240 120.240 120.945 -0.705 RESID 129 (A): HA 4.746 4.746 5.028 -0.282 RESID 129 (A): CA 50.489 50.489 50.809 -0.320 RESID 129 (A): CB 22.559 22.559 22.711 -0.152 RESID 129 (A): H 8.072 8.072 8.185 -0.113 RESID 130 (L): N 121.224 121.224 120.759 0.465 RESID 130 (L): HA 5.239 5.239 5.037 0.202 RESID 130 (L): CA 52.689 52.689 54.022 -1.333 RESID 130 (L): CB 49.147 49.147 47.330 1.817 RESID 130 (L): H 9.174 9.174 8.600 0.574 RESID 131 (A): N 130.500 130.500 126.522 3.978 RESID 131 (A): HA 4.968 4.968 4.956 0.012 RESID 131 (A): CA 50.489 50.489 50.503 -0.014 RESID 131 (A): CB 20.076 20.076 22.396 -2.320 RESID 131 (A): H 9.010 9.010 8.944 0.066 RESID 132 (V): N 122.575 122.575 123.511 -0.936 RESID 132 (V): HA 4.719 4.719 5.104 -0.385 RESID 132 (V): CA 61.996 61.996 61.575 0.421 RESID 132 (V): CB 31.226 31.226 33.589 -2.363 RESID 132 (V): H 7.451 7.451 7.994 -0.543 RESID 133 (M): N 127.214 127.214 124.549 2.665 RESID 133 (M): HA 5.283 5.283 5.297 -0.014 RESID 133 (M): CA 53.187 53.187 54.603 -1.416 RESID 133 (M): CB 37.536 37.536 37.019 0.517 RESID 133 (M): H 9.226 9.226 9.021 0.205 RESID 134 (I): N 119.296 119.296 114.310 4.986 RESID 134 (I): HA 5.301 5.301 4.979 0.322 RESID 134 (I): CA 57.053 57.053 57.544 -0.491 RESID 134 (I): CB 41.972 41.972 40.344 1.628 RESID 134 (I): H 9.242 9.242 9.077 0.165 RESID 135 (P): HA 4.615 4.615 4.502 0.113 RESID 135 (P): CA 63.400 63.400 63.009 0.391 RESID 135 (P): CB 32.401 32.401 32.160 0.242 RESID 136 (K): N 123.856 123.856 123.337 0.519 RESID 136 (K): HA 3.872 3.872 4.113 -0.241 RESID 136 (K): CA 59.501 59.501 59.255 0.246 RESID 136 (K): CB 32.343 32.343 31.937 0.406 RESID 136 (K): H 8.483 8.483 8.821 -0.338 RESID 137 (E): N 116.091 116.091 119.359 -3.268 RESID 137 (E): HA 4.091 4.091 4.068 0.023 RESID 137 (E): CA 58.346 58.346 58.743 -0.397 RESID 137 (E): CB 28.428 28.428 29.361 -0.933 RESID 137 (E): H 9.133 9.133 8.471 0.662 RESID 138 (K): N 116.786 116.786 115.243 1.543 RESID 138 (K): HA 4.228 4.228 4.256 -0.028 RESID 138 (K): CA 54.977 54.977 56.712 -1.734 RESID 138 (K): CB 32.702 32.702 32.911 -0.209 RESID 138 (K): H 7.774 7.774 7.585 0.189 RESID 139 (Y): N 122.480 122.480 123.790 -1.310 RESID 139 (Y): HA 4.613 4.613 4.434 0.179 RESID 139 (Y): CA 55.646 55.646 57.669 -2.023 RESID 139 (Y): CB 40.911 40.911 39.036 1.875 RESID 139 (Y): H 7.655 7.655 7.529 0.126 RESID 140 (P): HA 4.251 4.251 4.277 -0.026 RESID 140 (P): CA 63.487 63.487 64.067 -0.580 RESID 140 (P): CB 31.343 31.343 32.173 -0.830 RESID 141 (N): N 116.401 116.401 114.013 2.388 RESID 141 (N): HA 4.789 4.789 5.003 -0.214 RESID 141 (N): CA 51.804 51.804 50.213 1.591 RESID 141 (N): CB 38.580 38.580 39.467 -0.887 RESID 141 (N): H 7.696 7.696 7.785 -0.089 RESID 142 (P): HA 4.425 4.425 4.533 -0.108 RESID 142 (P): CA 63.300 63.300 65.002 -1.702 RESID 142 (P): CB 31.635 31.635 31.576 0.059 RESID 143 (S): H 8.316 8.316 8.242 0.074 RESID 145 (D): HA 4.620 4.620 4.301 0.319 RESID 145 (D): CA 54.520 54.520 55.283 -0.763 RESID 145 (D): CB 40.700 40.700 40.490 0.210 RESID 145 (D): H 8.356 8.356 8.636 -0.280 RESID 146 (F): HA 4.624 4.624 4.326 0.298 RESID 146 (F): CA 58.250 58.250 59.068 -0.818 RESID 146 (F): H 8.446 8.446 7.935 0.511 RESID 147 (N): HA 4.710 4.710 4.688 0.022 RESID 147 (N): CA 53.430 53.430 51.657 1.773 RESID 147 (N): CB 38.660 38.660 40.914 -2.255 RESID 147 (N): H 8.396 8.396 7.872 0.524 RESID 148 (G): CA 45.355 45.355 46.396 -1.041 RESID 148 (G): H 9.112 9.112 8.262 0.850 RESID 149 (L): N 121.919 121.919 116.739 5.180 RESID 149 (L): HA 4.948 4.948 4.580 0.368 RESID 149 (L): CA 53.188 53.188 54.013 -0.825 RESID 149 (L): CB 45.563 45.563 43.874 1.689 RESID 149 (L): H 7.665 7.665 7.802 -0.137 RESID 150 (V): N 121.919 121.919 115.215 6.704 RESID 150 (V): HA 4.591 4.591 4.484 0.107 RESID 150 (V): CA 58.216 58.216 58.030 0.186 RESID 150 (V): CB 34.491 34.491 33.143 1.348 RESID 150 (V): H 9.516 9.516 7.829 1.687 RESID 151 (P): HA 4.769 4.769 4.563 0.206 RESID 151 (P): CA 63.308 63.308 63.328 -0.021 RESID 151 (P): CB 31.701 31.701 31.951 -0.250 RESID 152 (A): N 123.469 123.469 125.918 -2.449 RESID 152 (A): HA 4.302 4.302 4.698 -0.396 RESID 152 (A): CA 52.261 52.261 52.081 0.180 RESID 152 (A): CB 20.082 20.082 21.664 -1.582 RESID 152 (A): H 8.450 8.450 8.385 0.065 RESID 153 (G): N 102.053 102.053 108.189 -6.136 RESID 153 (G): CA 45.349 45.349 43.941 1.408 RESID 153 (G): H 8.112 8.112 7.723 0.389 RESID 154 (I): N 116.269 116.269 115.313 0.956 RESID 154 (I): HA 4.979 4.979 4.505 0.474 RESID 154 (I): CA 59.505 59.505 59.465 0.040 RESID 154 (I): CB 41.582 41.582 41.088 0.494 RESID 154 (I): H 6.960 6.960 7.898 -0.938 RESID 155 (N): N 122.369 122.369 119.181 3.188 RESID 155 (N): HA 5.460 5.460 5.233 0.227 RESID 155 (N): CA 51.908 51.908 51.664 0.244 RESID 155 (N): CB 42.687 42.687 42.257 0.430 RESID 155 (N): H 8.647 8.647 8.661 -0.014 RESID 156 (V): N 121.209 121.209 120.335 0.874 RESID 156 (V): HA 4.619 4.619 4.605 0.014 RESID 156 (V): CA 61.320 61.320 60.877 0.443 RESID 156 (V): CB 32.484 32.484 33.892 -1.408 RESID 156 (V): H 9.138 9.138 8.706 0.432 RESID 157 (V): N 123.122 123.122 121.292 1.830 RESID 157 (V): HA 4.352 4.352 4.508 -0.156 RESID 157 (V): CA 59.461 59.461 58.578 0.883 RESID 157 (V): CB 34.948 34.948 34.989 -0.040 RESID 157 (V): H 8.307 8.307 8.581 -0.274 RESID 158 (S): N 117.209 117.209 118.216 -1.007 RESID 158 (S): HA 4.634 4.634 4.881 -0.247 RESID 158 (S): CA 58.404 58.404 55.469 2.935 RESID 158 (S): CB 62.493 62.493 63.419 -0.925 RESID 158 (S): H 8.989 8.989 8.196 0.793 RESID 159 (P): HA 4.665 4.665 4.630 0.035 RESID 159 (P): CA 61.827 61.827 62.872 -1.045 RESID 159 (P): CB 27.797 27.797 30.930 -3.133 RESID 160 (K): N 123.495 123.495 122.768 0.727 RESID 160 (K): HA 4.381 4.381 4.617 -0.236 RESID 160 (K): CA 54.045 54.045 53.387 0.658 RESID 160 (K): CB 34.517 34.517 34.518 -0.001 RESID 160 (K): H 8.182 8.182 7.898 0.284 RESID 161 (H): HA 4.574 4.574 4.257 0.317 RESID 161 (H): CA 55.931 55.931 58.420 -2.489 RESID 161 (H): CB 30.982 30.982 30.322 0.660 RESID 161 (H): H 8.276 8.276 8.719 -0.443 RESID 162 (G): CA 45.330 45.330 44.158 1.172 RESID 162 (G): H 8.366 8.366 7.748 0.618 RESID 163 (Y): HA 4.166 4.166 4.569 -0.403 RESID 163 (Y): CA 59.090 59.090 58.609 0.481 RESID 163 (Y): CB 38.282 38.282 39.080 -0.798 RESID 163 (Y): H 8.396 8.396 8.244 0.152 RESID 164 (Q): N 125.333 125.333 119.601 5.732 RESID 164 (Q): HA 4.390 4.390 4.524 -0.134 RESID 164 (Q): CA 53.771 53.771 54.283 -0.513 RESID 164 (Q): CB 30.506 30.506 31.878 -1.371 RESID 164 (Q): H 7.442 7.442 8.230 -0.788 RESID 165 (K): N 124.316 124.316 121.137 3.179 RESID 165 (K): HA 4.068 4.068 4.168 -0.100 RESID 165 (K): CA 57.149 57.149 57.209 -0.061 RESID 165 (K): CB 31.809 31.809 33.151 -1.341 RESID 165 (K): H 8.743 8.743 8.885 -0.142 RESID 166 (E): N 130.650 130.650 125.129 5.521 RESID 166 (E): HA 4.984 4.984 4.673 0.311 RESID 166 (E): CA 54.657 54.657 54.704 -0.047 RESID 166 (E): CB 33.976 33.976 32.847 1.129 RESID 166 (E): H 8.373 8.373 8.482 -0.109 RESID 167 (E): N 125.631 125.631 125.562 0.069 RESID 167 (E): HA 4.721 4.721 4.636 0.085 RESID 167 (E): CA 54.138 54.138 54.243 -0.105 RESID 167 (E): CB 32.866 32.866 32.597 0.269 RESID 167 (E): H 8.147 8.147 9.041 -0.894 RESID 168 (I): N 119.469 119.469 120.610 -1.141 RESID 168 (I): HA 5.014 5.014 4.901 0.113 RESID 168 (I): CA 59.756 59.756 59.672 0.084 RESID 168 (I): CB 40.697 40.697 39.327 1.370 RESID 168 (I): H 8.701 8.701 8.490 0.211 RESID 169 (M): N 126.600 126.600 127.116 -0.516 RESID 169 (M): HA 4.477 4.477 4.811 -0.334 RESID 169 (M): CA 53.990 53.990 54.424 -0.434 RESID 169 (M): CB 35.624 35.624 36.887 -1.263 RESID 169 (M): H 8.572 8.572 8.764 -0.192 RESID 170 (V): N 127.817 127.817 124.872 2.945 RESID 170 (V): HA 4.669 4.669 4.900 -0.231 RESID 170 (V): CA 61.385 61.385 60.235 1.150 RESID 170 (V): CB 32.155 32.155 32.736 -0.581 RESID 170 (V): H 8.467 8.467 8.292 0.175 RESID 171 (I): N 123.817 123.817 122.336 1.481 RESID 171 (I): HA 4.530 4.530 4.740 -0.210 RESID 171 (I): CA 59.261 59.261 59.177 0.084 RESID 171 (I): CB 40.834 40.834 41.165 -0.331 RESID 171 (I): H 8.670 8.670 8.112 0.558 RESID 172 (D): N 121.727 121.727 118.248 3.479 RESID 172 (D): HA 4.706 4.706 4.587 0.119 RESID 172 (D): CA 52.445 52.445 54.620 -2.175 RESID 172 (D): CB 40.420 40.420 40.712 -0.292 RESID 172 (D): H 8.338 8.338 8.699 -0.361 RESID 173 (E): N 117.527 117.527 118.298 -0.771 RESID 173 (E): HA 4.426 4.426 4.478 -0.052 RESID 173 (E): CA 54.088 54.088 55.200 -1.112 RESID 173 (E): CB 33.002 33.002 32.129 0.873 RESID 173 (E): H 7.064 7.064 7.711 -0.647 RESID 174 (L): N 120.885 120.885 119.626 1.259 RESID 174 (L): HA 4.222 4.222 4.672 -0.450 RESID 174 (L): CA 54.938 54.938 54.290 0.648 RESID 174 (L): CB 41.212 41.212 43.371 -2.159 RESID 174 (L): H 8.381 8.381 8.201 0.180 RESID 175 (I): N 126.439 126.439 116.808 9.631 RESID 175 (I): HA 4.455 4.455 4.405 0.050 RESID 175 (I): CA 60.295 60.295 59.884 0.411 RESID 175 (I): CB 40.030 40.030 41.514 -1.484 RESID 175 (I): H 6.744 6.744 7.839 -1.095 RESID 176 (F): HA 4.624 4.624 4.976 -0.352 RESID 176 (F): CA 58.250 58.250 55.353 2.897 RESID 176 (F): H 8.446 8.446 7.688 0.758 RESID 177 (N): HA 4.710 4.710 4.964 -0.254 RESID 177 (N): CA 53.430 53.430 51.542 1.888 RESID 177 (N): CB 38.660 38.660 40.279 -1.619 RESID 177 (N): H 8.396 8.396 8.173 0.223 RESID 178 (I): HA 3.921 3.921 4.382 -0.461 RESID 178 (I): H 8.286 8.286 8.400 -0.114 RESID 179 (N): HA 4.826 4.826 4.968 -0.142 RESID 179 (N): CA 53.430 53.430 53.317 0.113 RESID 179 (N): CB 41.458 41.458 42.103 -0.645 RESID 179 (N): H 8.552 8.552 8.685 -0.133 RESID 180 (T): N 109.911 109.911 109.954 -0.043 RESID 180 (T): HA 4.763 4.763 4.845 -0.082 RESID 180 (T): CA 59.450 59.450 59.787 -0.337 RESID 180 (T): CB 73.234 73.234 71.648 1.585 RESID 180 (T): H 8.459 8.459 7.785 0.674 RESID 181 (K): N 126.333 126.333 121.156 5.177 RESID 181 (K): HA 3.870 3.870 3.980 -0.110 RESID 181 (K): CA 59.578 59.578 60.396 -0.818 RESID 181 (K): CB 32.397 32.397 31.823 0.574 RESID 181 (K): H 9.532 9.532 8.716 0.816 RESID 182 (D): HA 4.624 4.624 4.374 0.250 RESID 182 (D): CA 57.144 57.144 57.556 -0.412 RESID 182 (D): CB 41.776 41.776 40.577 1.199 RESID 182 (D): H 8.445 8.445 8.474 -0.029 RESID 183 (D): N 121.015 121.015 120.062 0.953 RESID 183 (D): HA 4.549 4.549 4.372 0.177 RESID 183 (D): CA 56.970 56.970 57.289 -0.319 RESID 183 (D): CB 41.745 41.745 40.780 0.965 RESID 183 (D): H 7.791 7.791 7.781 0.010 RESID 184 (L): N 119.693 119.693 121.521 -1.828 RESID 184 (L): HA 3.958 3.958 4.074 -0.116 RESID 184 (L): CA 57.895 57.895 58.119 -0.224 RESID 184 (L): CB 41.418 41.418 42.085 -0.667 RESID 184 (L): H 7.540 7.540 8.009 -0.469 RESID 185 (K): N 118.302 118.302 119.380 -1.078 RESID 185 (K): HA 4.095 4.095 4.021 0.074 RESID 185 (K): CA 58.644 58.644 59.609 -0.965 RESID 185 (K): CB 31.609 31.609 32.436 -0.827 RESID 185 (K): H 7.488 7.488 8.146 -0.658 RESID 186 (L): N 120.756 120.756 120.656 0.100 RESID 186 (L): HA 4.065 4.065 4.023 0.042 RESID 186 (L): CA 57.496 57.496 57.995 -0.499 RESID 186 (L): CB 41.197 41.197 41.642 -0.445 RESID 186 (L): H 7.462 7.462 7.930 -0.468 RESID 187 (A): N 119.852 119.852 120.360 -0.508 RESID 187 (A): HA 3.778 3.778 4.169 -0.391 RESID 187 (A): CA 54.941 54.941 55.500 -0.559 RESID 187 (A): CB 19.228 19.228 18.271 0.957 RESID 187 (A): H 8.406 8.406 8.629 -0.223 RESID 188 (E): N 115.977 115.977 118.933 -2.956 RESID 188 (E): HA 3.721 3.721 4.005 -0.284 RESID 188 (E): CA 59.852 59.852 58.964 0.888 RESID 188 (E): CB 29.545 29.545 28.977 0.568 RESID 188 (E): H 7.961 7.961 8.138 -0.177 RESID 189 (M): N 116.365 116.365 120.328 -3.963 RESID 189 (M): HA 4.070 4.070 4.152 -0.082 RESID 189 (M): CA 58.132 58.132 59.111 -0.980 RESID 189 (M): CB 32.095 32.095 32.804 -0.709 RESID 189 (M): H 7.425 7.425 8.260 -0.835 RESID 190 (L): N 119.569 119.569 118.490 1.079 RESID 190 (L): HA 3.976 3.976 4.216 -0.240 RESID 190 (L): CA 57.053 57.053 58.023 -0.969 RESID 190 (L): CB 42.070 42.070 40.900 1.170 RESID 190 (L): H 7.997 7.997 7.693 0.304 RESID 191 (L): N 119.445 119.445 120.121 -0.676 RESID 191 (L): HA 4.097 4.097 3.857 0.240 RESID 191 (L): CA 56.930 56.930 57.920 -0.990 RESID 191 (L): CB 41.898 41.898 41.379 0.519 RESID 191 (L): H 8.042 8.042 8.056 -0.014 RESID 192 (K): N 118.873 118.873 119.380 -0.507 RESID 192 (K): HA 4.211 4.211 3.871 0.340 RESID 192 (K): CA 58.631 58.631 59.731 -1.100 RESID 192 (K): CB 32.149 32.149 32.386 -0.237 RESID 192 (K): H 7.810 7.810 8.329 -0.519 RESID 193 (K): HA 4.191 4.191 4.103 0.088 RESID 193 (K): CA 57.242 57.242 58.601 -1.359 RESID 193 (K): CB 32.283 32.283 32.228 0.055 RESID 193 (K): H 8.189 8.189 7.817 0.372 RESID 194 (D): N 119.336 119.336 117.927 1.409 RESID 194 (D): HA 4.647 4.647 4.513 0.134 RESID 194 (D): CA 54.426 54.426 55.297 -0.871 RESID 194 (D): CB 41.215 41.215 41.100 0.115 RESID 194 (D): H 7.893 7.893 7.948 -0.055 RESID 195 (G): N 108.357 108.357 108.315 0.042 RESID 195 (G): CA 45.373 45.373 45.544 -0.171 RESID 195 (G): H 8.015 8.015 7.485 0.530 N HA C CA CB H RESID 3 (A): -3.600 0.945 ----- -0.698 3.216 -0.190 RESID 4 (L): -2.931 0.007 ----- -0.859 1.001 0.624 RESID 5 (I): -3.431 0.445 ----- -0.957 -0.009 0.156 RESID 6 (M): -0.079 -0.725 ----- 0.562 -0.856 0.545 RESID 7 (A): 3.588 -0.148 ----- 0.054 -0.897 -0.102 RESID 8 (G): -6.685 ----- ----- 0.203 ----- 0.021 RESID 20 (P): ----- -0.130 ----- 0.273 0.307 ----- RESID 21 (L): -7.247 0.135 ----- -1.636 -0.172 -0.413 RESID 22 (I): 1.150 -0.284 ----- 0.943 0.068 0.282 RESID 23 (K): -3.757 0.022 ----- -1.391 -0.031 -0.549 RESID 24 (L): -1.377 -0.004 ----- -0.302 0.030 -0.274 RESID 25 (C): ----- -0.145 ----- -0.141 -1.155 -0.914 RESID 26 (G): ----- ----- ----- 0.282 ----- 0.071 RESID 27 (R): 0.662 -0.012 ----- -0.336 -0.659 -0.347 RESID 28 (C): 3.318 -0.732 ----- 0.535 -1.843 -0.498 RESID 29 (L): 2.055 0.118 ----- 0.339 -0.510 0.324 RESID 30 (I): -6.524 0.561 ----- -1.374 0.187 1.277 RESID 31 (D): 3.734 -0.190 ----- -0.156 -0.730 0.272 RESID 32 (Y): -3.489 -0.099 ----- -0.874 -1.796 -0.133 RESID 33 (V): -0.524 0.313 ----- -2.002 1.054 -0.638 RESID 34 (V): -2.912 -0.356 ----- 0.192 0.657 -0.250 RESID 35 (S): -4.858 0.003 ----- -0.017 0.013 -0.804 RESID 36 (P): ----- -0.016 ----- -0.383 -1.182 ----- RESID 37 (L): -0.546 -0.211 ----- 0.369 0.106 -0.546 RESID 38 (L): 0.265 -0.103 ----- -0.955 -0.004 -0.287 RESID 39 (K): 0.082 0.116 ----- -0.588 -0.001 -0.934 RESID 40 (S): 0.602 0.198 ----- 0.825 0.537 0.146 RESID 41 (K): -4.588 0.285 ----- -1.799 -0.532 0.466 RESID 42 (V): 6.746 0.252 ----- -0.397 -0.449 0.575 RESID 43 (N): 0.374 0.218 ----- -0.267 -1.694 -0.553 RESID 44 (N): 1.143 0.015 ----- -0.117 -1.236 -0.269 RESID 45 (I): 0.610 -0.299 ----- 1.722 2.875 -0.165 RESID 46 (F): -0.473 -0.076 ----- -0.885 -0.010 0.043 RESID 47 (I): -3.714 -0.162 ----- 0.402 -0.227 -0.065 RESID 48 (A): -1.455 0.146 ----- -0.215 -0.847 -0.103 RESID 49 (T): -1.743 -0.860 ----- 0.459 -2.117 -0.363 RESID 50 (S): 2.973 0.083 ----- 2.220 1.849 0.178 RESID 51 (P): ----- 0.115 ----- -1.248 -0.332 ----- RESID 52 (N): -1.956 0.009 ----- -0.963 0.602 -0.582 RESID 53 (T): 0.113 -0.008 ----- -1.187 -0.039 0.091 RESID 54 (P): ----- -0.480 ----- 2.915 -0.394 ----- RESID 55 (K): 1.225 -0.413 ----- 0.922 -3.476 2.793 RESID 56 (T): 6.734 -0.205 ----- 0.959 -0.983 1.670 RESID 57 (K): 0.358 -0.234 ----- 0.555 -0.596 -0.305 RESID 58 (E): -1.674 -0.061 ----- -0.059 1.103 -0.722 RESID 59 (Y): -0.852 0.044 ----- -0.296 -0.246 0.733 RESID 60 (I): -0.393 -0.005 ----- -2.568 -1.816 -0.117 RESID 61 (N): -2.883 0.045 ----- -1.343 -0.133 -0.710 RESID 62 (S): -1.863 0.135 ----- -1.299 0.126 0.013 RESID 63 (A): -1.006 0.027 ----- -0.278 0.080 0.879 RESID 64 (Y): -1.608 0.174 ----- -0.081 -0.842 -0.340 RESID 65 (K): -1.138 -0.209 ----- -0.762 -0.445 -0.811 RESID 66 (D): -2.153 0.041 ----- 1.582 -0.767 0.329 RESID 67 (Y): 2.383 0.252 ----- -1.013 -1.396 0.085 RESID 68 (K): ----- -0.041 ----- -0.665 -0.775 -0.757 RESID 69 (N): -3.077 -0.213 ----- -0.497 -1.900 0.403 RESID 70 (I): -1.637 0.245 ----- -0.398 -1.070 -0.638 RESID 71 (V): 0.817 0.150 ----- 0.767 -0.048 -0.682 RESID 72 (V): -1.090 0.095 ----- 0.886 -1.185 0.214 RESID 73 (I): 0.832 -0.329 ----- 0.264 -0.731 -0.220 RESID 74 (D): 0.563 -0.666 ----- 0.448 -0.726 -0.345 RESID 75 (T): -1.841 0.287 ----- -0.695 -0.014 -0.300 RESID 76 (S): -3.041 -0.145 ----- 1.651 -0.382 1.495 RESID 77 (G): 0.017 ----- ----- -0.082 ----- -0.259 RESID 78 (K): -2.406 -0.030 ----- -0.496 -0.057 0.619 RESID 79 (G): -0.488 ----- ----- 0.396 ----- -1.074 RESID 80 (Y): ----- -0.026 ----- 0.306 0.042 -0.116 RESID 81 (I): 3.549 -0.087 ----- -1.951 -0.622 0.039 RESID 82 (E): 0.209 -0.016 ----- 0.894 -0.355 0.648 RESID 83 (D): -0.679 -0.043 ----- 0.059 -1.429 0.549 RESID 84 (L): 1.496 -0.204 ----- 0.609 0.484 0.417 RESID 85 (N): -1.324 0.190 ----- -0.777 -0.007 -0.245 RESID 86 (E): -2.097 0.101 ----- -0.591 0.865 -0.298 RESID 87 (C): -1.206 0.476 ----- -3.766 1.187 -0.506 RESID 88 (I): 0.232 -0.720 ----- 1.339 1.158 -1.061 RESID 89 (G): -4.681 ----- ----- -1.197 ----- 0.161 RESID 90 (Y): -0.435 -0.650 ----- 0.833 -1.911 0.130 RESID 91 (F): -1.372 -0.079 ----- -0.069 1.292 0.119 RESID 92 (S): ----- 0.033 ----- ----- ----- -0.047 RESID 93 (E): 1.313 0.082 ----- 0.711 -1.303 0.276 RESID 94 (P): ----- 0.197 ----- 1.079 -1.005 ----- RESID 95 (F): 4.020 0.022 ----- -1.247 0.909 0.441 RESID 96 (L): -0.085 -0.396 ----- 0.274 0.791 -0.872 RESID 97 (V): 0.685 0.434 ----- 0.467 0.326 0.318 RESID 98 (V): 3.908 0.133 ----- 0.150 0.232 0.936 RESID 99 (S): 2.710 -0.206 ----- 1.955 -0.414 -0.954 RESID 100 (S): -9.721 -0.364 ----- -1.685 0.693 -1.429 RESID 101 (D): -2.408 -0.161 ----- -0.429 -0.180 0.091 RESID 102 (L): -4.306 0.061 ----- 0.045 2.360 -0.895 RESID 103 (I): ----- 0.462 ----- ----- ----- 0.231 RESID 104 (N): ----- -0.087 ----- 0.405 1.878 -0.477 RESID 105 (L): ----- 0.555 ----- -1.328 3.212 0.824 RESID 106 (K): ----- 0.023 ----- -1.544 1.222 1.902 RESID 107 (S): 2.470 -0.133 ----- -3.939 ----- 0.217 RESID 108 (K): -0.755 -0.288 ----- 0.730 -0.198 -1.128 RESID 109 (I): -2.523 0.009 ----- 0.164 1.078 -0.746 RESID 110 (I): -0.399 -0.119 ----- -1.272 -0.123 -0.579 RESID 111 (N): -0.880 -0.286 ----- -0.807 -1.420 0.294 RESID 112 (S): -2.713 0.025 ----- -0.304 -0.193 -0.279 RESID 113 (I): 3.088 -0.344 ----- 1.596 1.448 -0.582 RESID 114 (V): -1.915 -0.637 ----- -0.296 0.676 0.030 RESID 115 (D): -4.646 0.075 ----- -0.910 -1.052 -0.017 RESID 116 (Y): 0.843 -0.025 ----- -0.694 -0.379 0.100 RESID 117 (F): -1.958 -0.247 ----- 0.521 -0.693 -0.238 RESID 118 (Y): -3.541 0.148 ----- -1.209 -1.091 -0.784 RESID 119 (C): 1.926 0.092 ----- -2.213 -0.990 -0.082 RESID 120 (I): -1.859 0.330 ----- -2.203 -0.719 0.184 RESID 121 (K): 1.781 -0.352 ----- -2.189 -0.031 0.234 RESID 122 (A): -3.190 -0.040 ----- -1.103 -0.666 -0.643 RESID 123 (K): -0.171 -0.030 ----- -0.253 -0.115 -0.533 RESID 124 (T): -3.692 -0.156 ----- -2.106 0.022 0.384 RESID 125 (P): ----- 0.299 ----- -0.288 -0.004 ----- RESID 126 (D): -0.636 -0.057 ----- -2.058 -1.415 0.087 RESID 127 (V): 1.167 -0.399 ----- 1.476 -0.597 0.192 RESID 128 (E): -0.718 -0.278 ----- -0.805 1.778 0.215 RESID 129 (A): -0.705 -0.282 ----- -0.320 -0.152 -0.113 RESID 130 (L): 0.465 0.202 ----- -1.333 1.817 0.574 RESID 131 (A): 3.978 0.012 ----- -0.014 -2.320 0.066 RESID 132 (V): -0.936 -0.385 ----- 0.421 -2.363 -0.543 RESID 133 (M): 2.665 -0.014 ----- -1.416 0.517 0.205 RESID 134 (I): 4.986 0.322 ----- -0.491 1.628 0.165 RESID 135 (P): ----- 0.113 ----- 0.391 0.242 ----- RESID 136 (K): 0.519 -0.241 ----- 0.246 0.406 -0.338 RESID 137 (E): -3.268 0.023 ----- -0.397 -0.933 0.662 RESID 138 (K): 1.543 -0.028 ----- -1.734 -0.209 0.189 RESID 139 (Y): -1.310 0.179 ----- -2.023 1.875 0.126 RESID 140 (P): ----- -0.026 ----- -0.580 -0.830 ----- RESID 141 (N): 2.388 -0.214 ----- 1.591 -0.887 -0.089 RESID 142 (P): ----- -0.108 ----- -1.702 0.059 ----- RESID 143 (S): ----- ----- ----- ----- ----- 0.074 RESID 145 (D): ----- 0.319 ----- -0.763 0.210 -0.280 RESID 146 (F): ----- 0.298 ----- -0.818 ----- 0.511 RESID 147 (N): ----- 0.022 ----- 1.773 -2.255 0.524 RESID 148 (G): ----- ----- ----- -1.041 ----- 0.850 RESID 149 (L): 5.180 0.368 ----- -0.825 1.689 -0.137 RESID 150 (V): 6.704 0.107 ----- 0.186 1.348 1.687 RESID 151 (P): ----- 0.206 ----- -0.021 -0.250 ----- RESID 152 (A): -2.449 -0.396 ----- 0.180 -1.582 0.065 RESID 153 (G): -6.136 ----- ----- 1.408 ----- 0.389 RESID 154 (I): 0.956 0.474 ----- 0.040 0.494 -0.938 RESID 155 (N): 3.188 0.227 ----- 0.244 0.430 -0.014 RESID 156 (V): 0.874 0.014 ----- 0.443 -1.408 0.432 RESID 157 (V): 1.830 -0.156 ----- 0.883 -0.040 -0.274 RESID 158 (S): -1.007 -0.247 ----- 2.935 -0.925 0.793 RESID 159 (P): ----- 0.035 ----- -1.045 -3.133 ----- RESID 160 (K): 0.727 -0.236 ----- 0.658 -0.001 0.284 RESID 161 (H): ----- 0.317 ----- -2.489 0.660 -0.443 RESID 162 (G): ----- ----- ----- 1.172 ----- 0.618 RESID 163 (Y): ----- -0.403 ----- 0.481 -0.798 0.152 RESID 164 (Q): 5.732 -0.134 ----- -0.513 -1.371 -0.788 RESID 165 (K): 3.179 -0.100 ----- -0.061 -1.341 -0.142 RESID 166 (E): 5.521 0.311 ----- -0.047 1.129 -0.109 RESID 167 (E): 0.069 0.085 ----- -0.105 0.269 -0.894 RESID 168 (I): -1.141 0.113 ----- 0.084 1.370 0.211 RESID 169 (M): -0.516 -0.334 ----- -0.434 -1.263 -0.192 RESID 170 (V): 2.945 -0.231 ----- 1.150 -0.581 0.175 RESID 171 (I): 1.481 -0.210 ----- 0.084 -0.331 0.558 RESID 172 (D): 3.479 0.119 ----- -2.175 -0.292 -0.361 RESID 173 (E): -0.771 -0.052 ----- -1.112 0.873 -0.647 RESID 174 (L): 1.259 -0.450 ----- 0.648 -2.159 0.180 RESID 175 (I): 9.631 0.050 ----- 0.411 -1.484 -1.095 RESID 176 (F): ----- -0.352 ----- 2.897 ----- 0.758 RESID 177 (N): ----- -0.254 ----- 1.888 -1.619 0.223 RESID 178 (I): ----- -0.461 ----- ----- ----- -0.114 RESID 179 (N): ----- -0.142 ----- 0.113 -0.645 -0.133 RESID 180 (T): -0.043 -0.082 ----- -0.337 1.585 0.674 RESID 181 (K): 5.177 -0.110 ----- -0.818 0.574 0.816 RESID 182 (D): ----- 0.250 ----- -0.412 1.199 -0.029 RESID 183 (D): 0.953 0.177 ----- -0.319 0.965 0.010 RESID 184 (L): -1.828 -0.116 ----- -0.224 -0.667 -0.469 RESID 185 (K): -1.078 0.074 ----- -0.965 -0.827 -0.658 RESID 186 (L): 0.100 0.042 ----- -0.499 -0.445 -0.468 RESID 187 (A): -0.508 -0.391 ----- -0.559 0.957 -0.223 RESID 188 (E): -2.956 -0.284 ----- 0.888 0.568 -0.177 RESID 189 (M): -3.963 -0.082 ----- -0.980 -0.709 -0.835 RESID 190 (L): 1.079 -0.240 ----- -0.969 1.170 0.304 RESID 191 (L): -0.676 0.240 ----- -0.990 0.519 -0.014 RESID 192 (K): -0.507 0.340 ----- -1.100 -0.237 -0.519 RESID 193 (K): ----- 0.088 ----- -1.359 0.055 0.372 RESID 194 (D): 1.409 0.134 ----- -0.871 0.115 -0.055 RESID 195 (G): 0.042 ----- ----- -0.171 ----- 0.530 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 148 Average Difference: 0.174 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 190 Average Difference: 0.035 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 178 Average Difference: 0.245 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 166 Average Difference: 0.160 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 171 Average Difference: 0.013 +/- 0.606 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 125.937 3.439 RESID 2 (D): HA 5.596 5.596 5.405 0.191 RESID 2 (D): CA 53.836 53.836 53.747 0.089 RESID 2 (D): CB 43.829 43.829 44.454 -0.625 RESID 2 (D): H 9.699 9.699 8.383 1.316 RESID 3 (A): N 118.044 118.044 122.452 -4.408 RESID 3 (A): HA 5.754 5.754 4.863 0.891 RESID 3 (A): CA 49.866 49.866 50.675 -0.809 RESID 3 (A): CB 24.963 24.963 21.901 3.062 RESID 3 (A): H 8.944 8.944 9.346 -0.402 RESID 4 (L): N 123.662 123.662 126.700 -3.038 RESID 4 (L): HA 5.504 5.504 5.765 -0.261 RESID 4 (L): CA 52.626 52.626 53.093 -0.467 RESID 4 (L): CB 45.856 45.856 44.627 1.228 RESID 4 (L): H 9.674 9.674 9.189 0.485 RESID 5 (I): N 124.004 124.004 126.488 -2.484 RESID 5 (I): HA 4.879 4.879 4.461 0.418 RESID 5 (I): CA 59.366 59.366 60.294 -0.928 RESID 5 (I): CB 38.715 38.715 39.983 -1.268 RESID 5 (I): H 9.470 9.470 9.373 0.097 RESID 6 (M): N 126.181 126.181 128.981 -2.800 RESID 6 (M): HA 4.594 4.594 4.911 -0.317 RESID 6 (M): CA 54.699 54.699 55.173 -0.474 RESID 6 (M): CB 32.126 32.126 33.007 -0.881 RESID 6 (M): H 8.631 8.631 8.277 0.354 RESID 7 (A): N 130.960 130.960 129.816 1.144 RESID 7 (A): HA 4.756 4.756 4.877 -0.121 RESID 7 (A): CA 51.103 51.103 51.277 -0.174 RESID 7 (A): CB 19.036 19.036 19.752 -0.716 RESID 7 (A): H 8.401 8.401 8.893 -0.492 RESID 8 (G): N 104.612 104.612 110.494 -5.882 RESID 8 (G): CA 45.373 45.373 44.781 0.592 RESID 8 (G): H 8.134 8.134 8.438 -0.304 RESID 20 (P): HA 4.249 4.249 4.392 -0.143 RESID 20 (P): CA 65.266 65.266 64.310 0.956 RESID 20 (P): CB 32.111 32.111 31.803 0.308 RESID 21 (L): N 109.333 109.333 117.938 -8.605 RESID 21 (L): HA 4.285 4.285 4.228 0.057 RESID 21 (L): CA 52.514 52.514 53.693 -1.179 RESID 21 (L): CB 41.059 41.059 40.726 0.333 RESID 21 (L): H 7.497 7.497 7.810 -0.313 RESID 22 (I): N 122.694 122.694 122.110 0.584 RESID 22 (I): HA 3.625 3.625 3.922 -0.297 RESID 22 (I): CA 62.818 62.818 61.965 0.853 RESID 22 (I): CB 38.046 38.046 37.711 0.336 RESID 22 (I): H 7.550 7.550 7.295 0.255 RESID 23 (K): N 124.165 124.165 128.077 -3.912 RESID 23 (K): HA 4.634 4.634 4.993 -0.359 RESID 23 (K): CA 55.008 55.008 55.275 -0.267 RESID 23 (K): CB 33.136 33.136 33.708 -0.572 RESID 23 (K): H 7.973 7.973 8.257 -0.284 RESID 24 (L): N 124.041 124.041 125.013 -0.972 RESID 24 (L): HA 4.688 4.688 4.811 -0.123 RESID 24 (L): CA 53.800 53.800 54.088 -0.288 RESID 24 (L): CB 44.599 44.599 44.632 -0.033 RESID 24 (L): H 9.010 9.010 8.855 0.155 RESID 25 (C): HA 3.989 3.989 4.008 -0.019 RESID 25 (C): CA 59.797 59.797 60.936 -1.139 RESID 25 (C): CB 26.086 26.086 27.452 -1.366 RESID 25 (C): H 8.445 8.445 9.156 -0.711 RESID 26 (G): CA 45.369 45.369 45.255 0.114 RESID 26 (G): H 8.564 8.564 8.555 0.009 RESID 27 (R): N 119.594 119.594 118.058 1.536 RESID 27 (R): HA 4.829 4.829 4.817 0.012 RESID 27 (R): CA 53.755 53.755 54.712 -0.958 RESID 27 (R): CB 32.609 32.609 32.804 -0.195 RESID 27 (R): H 7.601 7.601 7.959 -0.358 RESID 28 (C): N 121.233 121.233 117.888 3.345 RESID 28 (C): HA 4.372 4.372 4.648 -0.276 RESID 28 (C): CA 59.667 59.667 59.278 0.389 RESID 28 (C): CB 27.708 27.708 28.605 -0.896 RESID 28 (C): H 8.541 8.541 8.443 0.098 RESID 29 (L): N 124.858 124.858 125.045 -0.187 RESID 29 (L): HA 4.244 4.244 4.146 0.098 RESID 29 (L): CA 58.820 58.820 58.470 0.350 RESID 29 (L): CB 41.126 41.126 42.189 -1.063 RESID 29 (L): H 8.727 8.727 8.787 -0.060 RESID 30 (I): N 113.730 113.730 119.317 -5.587 RESID 30 (I): HA 4.280 4.280 3.806 0.474 RESID 30 (I): CA 63.425 63.425 64.401 -0.976 RESID 30 (I): CB 38.230 38.230 37.255 0.975 RESID 30 (I): H 8.965 8.965 7.883 1.082 RESID 31 (D): N 123.420 123.420 121.959 1.461 RESID 31 (D): HA 4.398 4.398 4.586 -0.188 RESID 31 (D): CA 57.632 57.632 57.475 0.157 RESID 31 (D): CB 40.161 40.161 40.701 -0.540 RESID 31 (D): H 8.086 8.086 8.482 -0.396 RESID 32 (Y): N 116.041 116.041 119.086 -3.045 RESID 32 (Y): HA 4.141 4.141 4.319 -0.178 RESID 32 (Y): CA 61.150 61.150 61.727 -0.577 RESID 32 (Y): CB 36.828 36.828 38.572 -1.744 RESID 32 (Y): H 8.007 8.007 8.338 -0.331 RESID 33 (V): N 119.618 119.618 117.889 1.729 RESID 33 (V): HA 4.027 4.027 3.708 0.319 RESID 33 (V): CA 64.307 64.307 65.999 -1.692 RESID 33 (V): CB 33.005 33.005 31.980 1.025 RESID 33 (V): H 7.584 7.584 7.952 -0.368 RESID 34 (V): N 117.527 117.527 119.602 -2.075 RESID 34 (V): HA 3.197 3.197 3.609 -0.412 RESID 34 (V): CA 67.025 67.025 66.762 0.263 RESID 34 (V): CB 31.977 31.977 31.291 0.686 RESID 34 (V): H 8.127 8.127 8.330 -0.203 RESID 35 (S): N 110.295 110.295 115.400 -5.105 RESID 35 (S): HA 4.202 4.202 4.293 -0.091 RESID 35 (S): CA 64.005 64.005 63.831 0.174 RESID 35 (S): CB 60.590 60.590 61.645 -1.055 RESID 35 (S): H 7.718 7.718 8.190 -0.472 RESID 36 (P): HA 4.292 4.292 4.365 -0.073 RESID 36 (P): CA 65.311 65.311 65.436 -0.125 RESID 36 (P): CB 30.416 30.416 31.535 -1.119 RESID 37 (L): N 117.720 117.720 118.797 -1.077 RESID 37 (L): HA 3.907 3.907 4.113 -0.206 RESID 37 (L): CA 57.736 57.736 57.669 0.067 RESID 37 (L): CB 41.692 41.692 41.658 0.034 RESID 37 (L): H 6.761 6.761 7.361 -0.600 RESID 38 (L): N 121.961 121.961 119.696 2.265 RESID 38 (L): HA 4.020 4.020 4.000 0.020 RESID 38 (L): CA 57.149 57.149 57.780 -0.631 RESID 38 (L): CB 42.207 42.207 42.145 0.062 RESID 38 (L): H 8.318 8.318 8.559 -0.241 RESID 39 (K): N 115.820 115.820 115.341 0.479 RESID 39 (K): HA 4.432 4.432 4.191 0.241 RESID 39 (K): CA 55.708 55.708 57.197 -1.490 RESID 39 (K): CB 32.728 32.728 32.614 0.114 RESID 39 (K): H 6.960 6.960 7.803 -0.843 RESID 40 (S): N 117.398 117.398 116.792 0.606 RESID 40 (S): HA 4.702 4.702 4.435 0.267 RESID 40 (S): CA 58.644 58.644 58.384 0.260 RESID 40 (S): CB 65.644 65.644 64.758 0.886 RESID 40 (S): H 7.501 7.501 7.639 -0.138 RESID 41 (K): N 114.948 114.948 119.289 -4.341 RESID 41 (K): HA 4.421 4.421 4.219 0.202 RESID 41 (K): CA 56.001 56.001 56.993 -0.992 RESID 41 (K): CB 32.160 32.160 32.181 -0.021 RESID 41 (K): H 9.057 9.057 8.515 0.542 RESID 42 (V): N 121.283 121.283 114.846 6.437 RESID 42 (V): HA 4.293 4.293 4.085 0.208 RESID 42 (V): CA 62.265 62.265 62.074 0.191 RESID 42 (V): CB 31.859 31.859 32.552 -0.693 RESID 42 (V): H 7.920 7.920 7.343 0.577 RESID 43 (N): N 122.386 122.386 121.102 1.284 RESID 43 (N): HA 4.881 4.881 4.650 0.231 RESID 43 (N): CA 54.629 54.629 55.232 -0.603 RESID 43 (N): CB 38.734 38.734 40.711 -1.977 RESID 43 (N): H 8.334 8.334 9.010 -0.676 RESID 44 (N): N 117.830 117.830 114.768 3.062 RESID 44 (N): HA 4.968 4.968 4.929 0.039 RESID 44 (N): CA 52.541 52.541 52.461 0.080 RESID 44 (N): CB 40.729 40.729 42.096 -1.367 RESID 44 (N): H 8.420 8.420 8.688 -0.268 RESID 45 (I): N 121.083 121.083 120.290 0.793 RESID 45 (I): HA 4.419 4.419 4.751 -0.332 RESID 45 (I): CA 60.335 60.335 58.775 1.560 RESID 45 (I): CB 40.300 40.300 37.425 2.875 RESID 45 (I): H 8.617 8.617 9.001 -0.384 RESID 46 (F): N 126.956 126.956 127.450 -0.494 RESID 46 (F): HA 5.383 5.383 5.460 -0.077 RESID 46 (F): CA 55.166 55.166 56.117 -0.951 RESID 46 (F): CB 40.822 40.822 41.066 -0.243 RESID 46 (F): H 9.487 9.487 9.605 -0.118 RESID 47 (I): N 121.877 121.877 125.146 -3.269 RESID 47 (I): HA 4.689 4.689 4.797 -0.108 RESID 47 (I): CA 60.513 60.513 60.081 0.432 RESID 47 (I): CB 39.388 39.388 39.936 -0.548 RESID 47 (I): H 9.123 9.123 9.191 -0.068 RESID 48 (A): N 130.572 130.572 131.793 -1.221 RESID 48 (A): HA 5.133 5.133 4.878 0.255 RESID 48 (A): CA 50.586 50.586 51.127 -0.541 RESID 48 (A): CB 19.697 19.697 19.840 -0.143 RESID 48 (A): H 8.909 8.909 9.088 -0.179 RESID 49 (T): N 112.361 112.361 114.574 -2.213 RESID 49 (T): HA 4.351 4.351 5.507 -1.156 RESID 49 (T): CA 60.038 60.038 59.264 0.774 RESID 49 (T): CB 70.350 70.350 72.310 -1.960 RESID 49 (T): H 8.479 8.479 8.834 -0.355 RESID 50 (S): N 117.929 117.929 114.723 3.206 RESID 50 (S): HA 5.504 5.504 5.419 0.085 RESID 50 (S): CA 57.173 57.173 54.946 2.227 RESID 50 (S): CB 66.004 66.004 64.849 1.155 RESID 50 (S): H 8.224 8.224 8.057 0.167 RESID 51 (P): HA 4.448 4.448 4.334 0.114 RESID 51 (P): CA 64.248 64.248 65.022 -0.774 RESID 51 (P): CB 31.454 31.454 31.564 -0.110 RESID 52 (N): N 111.328 111.328 113.542 -2.214 RESID 52 (N): HA 4.715 4.715 4.619 0.096 RESID 52 (N): CA 53.674 53.674 54.961 -1.287 RESID 52 (N): CB 39.388 39.388 38.861 0.527 RESID 52 (N): H 8.126 8.126 8.654 -0.528 RESID 53 (T): N 111.069 111.069 110.502 0.567 RESID 53 (T): HA 4.785 4.785 4.820 -0.035 RESID 53 (T): CA 58.435 58.435 59.481 -1.046 RESID 53 (T): CB 69.350 69.350 69.994 -0.644 RESID 53 (T): H 8.015 8.015 7.775 0.240 RESID 54 (P): HA 4.504 4.504 4.947 -0.443 RESID 54 (P): CA 65.108 65.108 62.389 2.719 RESID 54 (P): CB 31.351 31.351 31.733 -0.382 RESID 55 (K): N 123.727 123.727 120.822 2.905 RESID 55 (K): HA 4.165 4.165 4.528 -0.363 RESID 55 (K): CA 58.635 58.635 57.297 1.337 RESID 55 (K): CB 30.000 30.000 34.364 -4.364 RESID 55 (K): H 10.670 10.670 7.982 2.688 RESID 56 (T): N 125.333 125.333 118.992 6.341 RESID 56 (T): HA 3.891 3.891 4.098 -0.207 RESID 56 (T): CA 68.413 68.413 67.974 0.439 RESID 56 (T): CB 67.546 67.546 68.482 -0.936 RESID 56 (T): H 9.850 9.850 8.036 1.814 RESID 57 (K): N 121.681 121.681 121.392 0.289 RESID 57 (K): HA 3.710 3.710 3.913 -0.203 RESID 57 (K): CA 60.784 60.784 59.818 0.966 RESID 57 (K): CB 31.427 31.427 32.139 -0.712 RESID 57 (K): H 7.489 7.489 7.757 -0.268 RESID 58 (E): N 116.752 116.752 118.930 -2.178 RESID 58 (E): HA 3.992 3.992 4.024 -0.032 RESID 58 (E): CA 59.122 59.122 59.752 -0.630 RESID 58 (E): CB 29.750 29.750 29.200 0.550 RESID 58 (E): H 7.508 7.508 8.339 -0.831 RESID 59 (Y): N 120.756 120.756 121.390 -0.634 RESID 59 (Y): HA 4.283 4.283 4.150 0.133 RESID 59 (Y): CA 61.114 61.114 61.659 -0.545 RESID 59 (Y): CB 38.810 38.810 38.528 0.283 RESID 59 (Y): H 8.565 8.565 8.324 0.241 RESID 60 (I): N 119.251 119.251 118.884 0.367 RESID 60 (I): HA 3.516 3.516 3.363 0.153 RESID 60 (I): CA 63.139 63.139 65.910 -2.771 RESID 60 (I): CB 35.996 35.996 37.732 -1.736 RESID 60 (I): H 8.588 8.588 8.685 -0.097 RESID 61 (N): N 115.246 115.246 118.467 -3.221 RESID 61 (N): HA 4.425 4.425 4.324 0.101 RESID 61 (N): CA 54.931 54.931 56.748 -1.817 RESID 61 (N): CB 38.275 38.275 38.713 -0.438 RESID 61 (N): H 7.901 7.901 8.390 -0.489 RESID 62 (S): N 112.103 112.103 115.330 -3.227 RESID 62 (S): HA 4.418 4.418 4.205 0.213 RESID 62 (S): CA 59.613 59.613 61.418 -1.805 RESID 62 (S): CB 63.530 63.530 62.975 0.555 RESID 62 (S): H 7.519 7.519 7.993 -0.474 RESID 63 (A): N 123.469 123.469 124.664 -1.195 RESID 63 (A): HA 3.896 3.896 3.821 0.075 RESID 63 (A): CA 54.030 54.030 54.026 0.004 RESID 63 (A): CB 18.255 18.255 18.217 0.038 RESID 63 (A): H 8.785 8.785 7.742 1.043 RESID 64 (Y): N 113.136 113.136 114.846 -1.710 RESID 64 (Y): HA 4.832 4.832 4.819 0.013 RESID 64 (Y): CA 57.011 57.011 55.815 1.196 RESID 64 (Y): CB 36.310 36.310 36.688 -0.378 RESID 64 (Y): H 7.741 7.741 7.858 -0.117 RESID 65 (K): N 119.743 119.743 121.158 -1.415 RESID 65 (K): HA 4.075 4.075 4.282 -0.207 RESID 65 (K): CA 58.575 58.575 58.771 -0.196 RESID 65 (K): CB 31.809 31.809 32.090 -0.281 RESID 65 (K): H 6.710 6.710 7.564 -0.854 RESID 66 (D): N 116.236 116.236 117.362 -1.126 RESID 66 (D): HA 4.518 4.518 4.480 0.038 RESID 66 (D): CA 54.885 54.885 53.172 1.713 RESID 66 (D): CB 40.148 40.148 39.901 0.246 RESID 66 (D): H 8.464 8.464 8.353 0.111 RESID 67 (Y): N 120.165 120.165 119.111 1.054 RESID 67 (Y): HA 4.556 4.556 4.183 0.373 RESID 67 (Y): CA 57.157 57.157 58.046 -0.889 RESID 67 (Y): CB 37.435 37.435 38.590 -1.155 RESID 67 (Y): H 7.772 7.772 7.612 0.160 RESID 68 (K): HA 4.215 4.215 4.200 0.015 RESID 68 (K): CA 57.142 57.142 57.972 -0.830 RESID 68 (K): CB 31.845 31.845 32.648 -0.802 RESID 68 (K): H 8.189 8.189 8.906 -0.717 RESID 69 (N): N 113.782 113.782 116.287 -2.505 RESID 69 (N): HA 4.570 4.570 4.747 -0.177 RESID 69 (N): CA 52.516 52.516 52.861 -0.345 RESID 69 (N): CB 36.781 36.781 38.593 -1.812 RESID 69 (N): H 8.694 8.694 8.241 0.453 RESID 70 (I): N 119.594 119.594 121.740 -2.146 RESID 70 (I): HA 4.926 4.926 4.449 0.476 RESID 70 (I): CA 60.076 60.076 60.712 -0.636 RESID 70 (I): CB 38.398 38.398 38.303 0.094 RESID 70 (I): H 7.065 7.065 7.654 -0.589 RESID 71 (V): N 128.247 128.247 127.939 0.308 RESID 71 (V): HA 4.129 4.129 4.025 0.104 RESID 71 (V): CA 60.411 60.411 59.931 0.480 RESID 71 (V): CB 35.334 35.334 35.320 0.014 RESID 71 (V): H 8.254 8.254 8.904 -0.650 RESID 72 (V): N 126.351 126.351 127.592 -1.241 RESID 72 (V): HA 4.757 4.757 4.555 0.202 RESID 72 (V): CA 61.504 61.504 60.175 1.329 RESID 72 (V): CB 32.003 32.003 32.655 -0.652 RESID 72 (V): H 8.400 8.400 8.180 0.220 RESID 73 (I): N 125.755 125.755 124.142 1.613 RESID 73 (I): HA 4.300 4.300 4.644 -0.344 RESID 73 (I): CA 59.410 59.410 59.218 0.192 RESID 73 (I): CB 41.035 41.035 41.683 -0.648 RESID 73 (I): H 8.918 8.918 9.099 -0.181 RESID 74 (D): N 122.997 122.997 123.728 -0.731 RESID 74 (D): HA 4.940 4.940 5.672 -0.732 RESID 74 (D): CA 53.782 53.782 53.157 0.625 RESID 74 (D): CB 42.226 42.226 43.676 -1.450 RESID 74 (D): H 8.118 8.118 8.456 -0.338 RESID 75 (T): N 114.040 114.040 118.182 -4.142 RESID 75 (T): HA 4.825 4.825 4.616 0.209 RESID 75 (T): CA 59.764 59.764 60.825 -1.061 RESID 75 (T): CB 71.822 71.822 70.788 1.034 RESID 75 (T): H 8.584 8.584 8.840 -0.256 RESID 76 (S): N 115.619 115.619 118.092 -2.473 RESID 76 (S): HA 4.285 4.285 4.365 -0.080 RESID 76 (S): CA 60.943 60.943 59.418 1.525 RESID 76 (S): CB 62.652 62.652 62.607 0.045 RESID 76 (S): H 10.293 10.293 8.860 1.433 RESID 77 (G): N 111.069 111.069 111.009 0.060 RESID 77 (G): CA 47.014 47.014 47.368 -0.354 RESID 77 (G): H 8.437 8.437 8.478 -0.041 RESID 78 (K): N 120.110 120.110 122.667 -2.557 RESID 78 (K): HA 4.084 4.084 4.099 -0.015 RESID 78 (K): CA 57.171 57.171 57.583 -0.412 RESID 78 (K): CB 32.535 32.535 32.483 0.052 RESID 78 (K): H 8.821 8.821 8.187 0.634 RESID 79 (G): N 105.830 105.830 106.570 -0.740 RESID 79 (G): CA 44.618 44.618 44.200 0.418 RESID 79 (G): H 7.314 7.314 8.434 -1.120 RESID 80 (Y): HA 4.088 4.088 4.188 -0.100 RESID 80 (Y): CA 62.555 62.555 61.778 0.777 RESID 80 (Y): CB 38.501 38.501 38.719 -0.218 RESID 80 (Y): H 8.804 8.804 8.967 -0.163 RESID 81 (I): N 117.442 117.442 113.936 3.506 RESID 81 (I): HA 3.616 3.616 3.833 -0.217 RESID 81 (I): CA 62.719 62.719 64.296 -1.577 RESID 81 (I): CB 36.908 36.908 37.373 -0.465 RESID 81 (I): H 8.205 8.205 8.142 0.063 RESID 82 (E): N 121.402 121.402 121.399 0.003 RESID 82 (E): HA 3.909 3.909 3.939 -0.030 RESID 82 (E): CA 60.528 60.528 59.806 0.722 RESID 82 (E): CB 28.496 28.496 28.832 -0.336 RESID 82 (E): H 8.804 8.804 8.108 0.696 RESID 83 (D): N 120.627 120.627 121.093 -0.466 RESID 83 (D): HA 4.425 4.425 4.404 0.021 RESID 83 (D): CA 57.025 57.025 57.217 -0.192 RESID 83 (D): CB 39.565 39.565 41.132 -1.567 RESID 83 (D): H 8.672 8.672 8.346 0.326 RESID 84 (L): N 122.103 122.103 120.595 1.508 RESID 84 (L): HA 3.726 3.726 4.003 -0.277 RESID 84 (L): CA 58.644 58.644 58.006 0.638 RESID 84 (L): CB 41.418 41.418 40.962 0.456 RESID 84 (L): H 8.355 8.355 7.869 0.486 RESID 85 (N): N 116.365 116.365 117.821 -1.456 RESID 85 (N): HA 4.441 4.441 4.326 0.115 RESID 85 (N): CA 55.933 55.933 56.801 -0.868 RESID 85 (N): CB 38.236 38.236 38.328 -0.091 RESID 85 (N): H 8.225 8.225 8.552 -0.327 RESID 86 (E): N 118.561 118.561 120.634 -2.073 RESID 86 (E): HA 4.211 4.211 4.010 0.201 RESID 86 (E): CA 58.403 58.403 59.020 -0.617 RESID 86 (E): CB 30.150 30.150 29.353 0.797 RESID 86 (E): H 7.788 7.788 8.242 -0.454 RESID 87 (C): N 115.977 115.977 117.844 -1.867 RESID 87 (C): HA 4.534 4.534 4.249 0.285 RESID 87 (C): CA 60.840 60.840 64.603 -3.763 RESID 87 (C): CB 29.156 29.156 27.909 1.247 RESID 87 (C): H 7.906 7.906 8.404 -0.498 RESID 88 (I): N 117.140 117.140 116.279 0.861 RESID 88 (I): HA 3.651 3.651 4.292 -0.641 RESID 88 (I): CA 65.618 65.618 64.180 1.438 RESID 88 (I): CB 38.409 38.409 37.489 0.921 RESID 88 (I): H 7.439 7.439 8.244 -0.805 RESID 89 (G): N 103.966 103.966 106.707 -2.741 RESID 89 (G): CA 45.438 45.438 46.363 -0.925 RESID 89 (G): H 8.076 8.076 7.848 0.229 RESID 90 (Y): N 117.134 117.134 117.820 -0.686 RESID 90 (Y): HA 3.754 3.754 4.590 -0.836 RESID 90 (Y): CA 58.747 58.747 58.064 0.683 RESID 90 (Y): CB 36.461 36.461 39.469 -3.008 RESID 90 (Y): H 7.435 7.435 7.419 0.016 RESID 91 (F): N 117.317 117.317 118.297 -0.980 RESID 91 (F): HA 4.509 4.509 4.301 0.208 RESID 91 (F): CA 56.909 56.909 58.830 -1.921 RESID 91 (F): CB 42.589 42.589 39.784 2.805 RESID 91 (F): H 7.426 7.426 7.644 -0.218 RESID 92 (S): HA 4.602 4.602 4.525 0.077 RESID 92 (S): H 8.646 8.646 8.650 -0.004 RESID 93 (E): N 121.680 121.680 120.560 1.120 RESID 93 (E): HA 4.887 4.887 4.766 0.121 RESID 93 (E): CA 53.750 53.750 53.398 0.353 RESID 93 (E): CB 31.179 31.179 32.245 -1.066 RESID 93 (E): H 8.049 8.049 7.863 0.186 RESID 94 (P): HA 4.845 4.845 4.434 0.411 RESID 94 (P): CA 64.039 64.039 63.425 0.614 RESID 94 (P): CB 31.436 31.436 32.133 -0.696 RESID 95 (F): N 121.556 121.556 118.678 2.878 RESID 95 (F): HA 5.059 5.059 5.191 -0.132 RESID 95 (F): CA 54.374 54.374 55.241 -0.867 RESID 95 (F): CB 42.574 42.574 41.882 0.692 RESID 95 (F): H 8.671 8.671 8.259 0.412 RESID 96 (L): N 121.432 121.432 122.423 -0.991 RESID 96 (L): HA 4.588 4.588 4.898 -0.310 RESID 96 (L): CA 53.868 53.868 53.448 0.420 RESID 96 (L): CB 44.598 44.598 43.506 1.092 RESID 96 (L): H 8.198 8.198 9.071 -0.873 RESID 97 (V): N 126.078 126.078 127.059 -0.981 RESID 97 (V): HA 5.086 5.086 4.641 0.445 RESID 97 (V): CA 61.380 61.380 61.739 -0.359 RESID 97 (V): CB 33.388 33.388 32.684 0.705 RESID 97 (V): H 9.421 9.421 9.106 0.315 RESID 98 (V): N 123.693 123.693 120.619 3.074 RESID 98 (V): HA 4.919 4.919 4.775 0.144 RESID 98 (V): CA 59.293 59.293 59.267 0.026 RESID 98 (V): CB 35.492 35.492 35.052 0.440 RESID 98 (V): H 9.114 9.114 8.462 0.652 RESID 99 (S): N 118.500 118.500 115.913 2.587 RESID 99 (S): HA 4.687 4.687 4.924 -0.237 RESID 99 (S): CA 58.438 58.438 57.719 0.719 RESID 99 (S): CB 63.916 63.916 64.881 -0.965 RESID 99 (S): H 7.687 7.687 8.728 -1.041 RESID 100 (S): N 111.974 111.974 118.186 -6.212 RESID 100 (S): HA 4.049 4.049 4.430 -0.381 RESID 100 (S): CA 58.854 58.854 60.442 -1.588 RESID 100 (S): CB 64.005 64.005 63.586 0.419 RESID 100 (S): H 7.671 7.671 9.120 -1.449 RESID 101 (D): N 115.977 115.977 118.102 -2.125 RESID 101 (D): HA 4.604 4.604 4.663 -0.059 RESID 101 (D): CA 51.985 51.985 53.055 -1.070 RESID 101 (D): CB 40.731 40.731 40.566 0.164 RESID 101 (D): H 7.666 7.666 8.363 -0.697 RESID 102 (L): N 117.011 117.011 121.842 -4.831 RESID 102 (L): HA 4.529 4.529 5.007 -0.478 RESID 102 (L): CA 54.199 54.199 54.526 -0.327 RESID 102 (L): CB 44.314 44.314 41.894 2.420 RESID 102 (L): H 6.296 6.296 7.186 -0.890 RESID 103 (I): HA 4.290 4.290 4.351 -0.061 RESID 103 (I): H 8.495 8.495 8.576 -0.081 RESID 104 (N): HA 4.712 4.712 4.876 -0.164 RESID 104 (N): CA 53.430 53.430 52.850 0.580 RESID 104 (N): CB 38.660 38.660 39.191 -0.531 RESID 104 (N): H 8.043 8.043 8.267 -0.224 RESID 105 (L): HA 5.089 5.089 4.528 0.561 RESID 105 (L): CA 53.310 53.310 55.201 -1.891 RESID 105 (L): CB 46.215 46.215 41.421 4.794 RESID 105 (L): H 8.469 8.469 8.721 -0.252 RESID 106 (K): HA 4.286 4.286 4.407 -0.121 RESID 106 (K): CA 56.840 56.840 57.284 -0.444 RESID 106 (K): CB 32.830 32.830 32.620 0.210 RESID 106 (K): H 9.287 9.287 8.530 0.757 RESID 107 (S): N 118.638 118.638 115.798 2.840 RESID 107 (S): HA 3.986 3.986 4.189 -0.203 RESID 107 (S): CA 58.570 58.570 61.955 -3.385 RESID 107 (S): H 8.600 8.600 8.457 0.143 RESID 108 (K): N 118.990 118.990 119.105 -0.115 RESID 108 (K): HA 3.960 3.960 4.253 -0.293 RESID 108 (K): CA 59.433 59.433 58.841 0.592 RESID 108 (K): CB 31.959 31.959 32.043 -0.084 RESID 108 (K): H 6.275 6.275 8.286 -2.011 RESID 109 (I): N 118.431 118.431 120.700 -2.269 RESID 109 (I): HA 3.862 3.862 3.928 -0.066 RESID 109 (I): CA 62.903 62.903 62.110 0.793 RESID 109 (I): CB 37.931 37.931 36.891 1.040 RESID 109 (I): H 6.857 6.857 7.593 -0.736 RESID 110 (I): N 119.852 119.852 120.738 -0.886 RESID 110 (I): HA 3.385 3.385 3.468 -0.083 RESID 110 (I): CA 64.875 64.875 66.319 -1.444 RESID 110 (I): CB 37.204 37.204 37.367 -0.164 RESID 110 (I): H 7.420 7.420 8.410 -0.990 RESID 111 (N): N 117.216 117.216 118.063 -0.847 RESID 111 (N): HA 4.191 4.191 4.441 -0.250 RESID 111 (N): CA 55.677 55.677 56.770 -1.093 RESID 111 (N): CB 36.734 36.734 38.374 -1.640 RESID 111 (N): H 8.428 8.428 7.705 0.723 RESID 112 (S): N 114.401 114.401 117.258 -2.857 RESID 112 (S): HA 4.319 4.319 4.247 0.072 RESID 112 (S): CA 61.571 61.571 62.144 -0.573 RESID 112 (S): CB 62.604 62.604 63.224 -0.620 RESID 112 (S): H 7.696 7.696 8.102 -0.406 RESID 113 (I): N 125.705 125.705 123.034 2.671 RESID 113 (I): HA 3.560 3.560 3.931 -0.371 RESID 113 (I): CA 65.327 65.327 63.471 1.856 RESID 113 (I): CB 38.280 38.280 36.881 1.399 RESID 113 (I): H 7.871 7.871 8.550 -0.679 RESID 114 (V): N 119.594 119.594 121.098 -1.504 RESID 114 (V): HA 3.245 3.245 3.777 -0.532 RESID 114 (V): CA 67.082 67.082 67.569 -0.487 RESID 114 (V): CB 32.242 32.242 31.706 0.537 RESID 114 (V): H 7.965 7.965 8.321 -0.356 RESID 115 (D): N 115.590 115.590 120.095 -4.505 RESID 115 (D): HA 4.492 4.492 4.380 0.112 RESID 115 (D): CA 56.956 56.956 57.599 -0.643 RESID 115 (D): CB 39.678 39.678 40.955 -1.276 RESID 115 (D): H 8.170 8.170 8.107 0.063 RESID 116 (Y): N 122.848 122.848 120.698 2.150 RESID 116 (Y): HA 4.138 4.138 4.151 -0.013 RESID 116 (Y): CA 61.345 61.345 61.925 -0.580 RESID 116 (Y): CB 38.351 38.351 38.755 -0.404 RESID 116 (Y): H 8.421 8.421 8.280 0.141 RESID 117 (F): N 118.351 118.351 120.555 -2.204 RESID 117 (F): HA 3.801 3.801 4.011 -0.210 RESID 117 (F): CA 62.315 62.315 61.725 0.590 RESID 117 (F): CB 38.226 38.226 38.861 -0.635 RESID 117 (F): H 8.552 8.552 8.812 -0.260 RESID 118 (Y): N 114.815 114.815 117.944 -3.129 RESID 118 (Y): HA 4.041 4.041 3.819 0.222 RESID 118 (Y): CA 61.353 61.353 62.315 -0.962 RESID 118 (Y): CB 36.770 36.770 37.861 -1.091 RESID 118 (Y): H 7.819 7.819 8.814 -0.995 RESID 119 (C): N 120.627 120.627 118.597 2.030 RESID 119 (C): HA 4.094 4.094 3.918 0.176 RESID 119 (C): CA 62.453 62.453 63.191 -0.737 RESID 119 (C): CB 25.998 25.998 26.948 -0.950 RESID 119 (C): H 8.122 8.122 8.072 0.050 RESID 120 (I): N 119.206 119.206 120.168 -0.962 RESID 120 (I): HA 3.726 3.726 3.352 0.374 RESID 120 (I): CA 63.327 63.327 65.156 -1.829 RESID 120 (I): CB 36.492 36.492 37.658 -1.166 RESID 120 (I): H 8.171 8.171 7.973 0.198 RESID 121 (K): N 121.531 121.531 120.385 1.146 RESID 121 (K): HA 3.726 3.726 4.201 -0.475 RESID 121 (K): CA 56.852 56.852 58.248 -1.396 RESID 121 (K): CB 31.927 31.927 31.063 0.864 RESID 121 (K): H 7.938 7.938 7.918 0.020 RESID 122 (A): N 117.855 117.855 121.691 -3.836 RESID 122 (A): HA 4.048 4.048 4.059 -0.011 RESID 122 (A): CA 53.574 53.574 54.465 -0.891 RESID 122 (A): CB 18.026 18.026 18.240 -0.214 RESID 122 (A): H 7.170 7.170 7.805 -0.635 RESID 123 (K): N 116.107 116.107 116.839 -0.732 RESID 123 (K): HA 4.231 4.231 4.202 0.029 RESID 123 (K): CA 57.413 57.413 58.180 -0.767 RESID 123 (K): CB 33.662 33.662 33.283 0.379 RESID 123 (K): H 7.107 7.107 7.405 -0.298 RESID 124 (T): N 113.283 113.283 117.320 -4.037 RESID 124 (T): HA 4.622 4.622 4.769 -0.147 RESID 124 (T): CA 57.443 57.443 59.687 -2.244 RESID 124 (T): CB 69.312 69.312 69.230 0.082 RESID 124 (T): H 8.475 8.475 7.932 0.543 RESID 125 (P): HA 4.612 4.612 4.322 0.290 RESID 125 (P): CA 64.175 64.175 64.340 -0.165 RESID 125 (P): CB 31.958 31.958 32.016 -0.058 RESID 126 (D): N 115.073 115.073 116.094 -1.021 RESID 126 (D): HA 4.401 4.401 4.459 -0.058 RESID 126 (D): CA 53.385 53.385 55.222 -1.837 RESID 126 (D): CB 39.485 39.485 40.864 -1.379 RESID 126 (D): H 8.228 8.228 8.141 0.087 RESID 127 (V): N 120.369 120.369 119.033 1.336 RESID 127 (V): HA 3.456 3.456 3.849 -0.393 RESID 127 (V): CA 64.922 64.922 63.003 1.919 RESID 127 (V): CB 31.670 31.670 32.206 -0.536 RESID 127 (V): H 7.533 7.533 7.320 0.213 RESID 128 (E): N 124.563 124.563 126.381 -1.818 RESID 128 (E): HA 4.396 4.396 4.746 -0.350 RESID 128 (E): CA 55.677 55.677 55.878 -0.201 RESID 128 (E): CB 33.491 33.491 31.080 2.411 RESID 128 (E): H 8.394 8.394 8.140 0.254 RESID 129 (A): N 120.240 120.240 121.465 -1.225 RESID 129 (A): HA 4.746 4.746 4.925 -0.179 RESID 129 (A): CA 50.489 50.489 50.813 -0.324 RESID 129 (A): CB 22.559 22.559 22.751 -0.192 RESID 129 (A): H 8.072 8.072 8.055 0.017 RESID 130 (L): N 121.224 121.224 121.266 -0.042 RESID 130 (L): HA 5.239 5.239 5.080 0.159 RESID 130 (L): CA 52.689 52.689 54.092 -1.403 RESID 130 (L): CB 49.147 49.147 47.486 1.661 RESID 130 (L): H 9.174 9.174 8.643 0.531 RESID 131 (A): N 130.500 130.500 126.832 3.668 RESID 131 (A): HA 4.968 4.968 4.708 0.260 RESID 131 (A): CA 50.489 50.489 51.032 -0.544 RESID 131 (A): CB 20.076 20.076 21.763 -1.687 RESID 131 (A): H 9.010 9.010 9.023 -0.013 RESID 132 (V): N 122.575 122.575 123.800 -1.225 RESID 132 (V): HA 4.719 4.719 5.053 -0.334 RESID 132 (V): CA 61.996 61.996 61.700 0.296 RESID 132 (V): CB 31.226 31.226 32.918 -1.692 RESID 132 (V): H 7.451 7.451 8.424 -0.973 RESID 133 (M): N 127.214 127.214 124.846 2.368 RESID 133 (M): HA 5.283 5.283 5.270 0.013 RESID 133 (M): CA 53.187 53.187 54.378 -1.191 RESID 133 (M): CB 37.536 37.536 37.100 0.436 RESID 133 (M): H 9.226 9.226 8.961 0.265 RESID 134 (I): N 119.296 119.296 113.712 5.584 RESID 134 (I): HA 5.301 5.301 4.829 0.472 RESID 134 (I): CA 57.053 57.053 57.624 -0.571 RESID 134 (I): CB 41.972 41.972 40.358 1.614 RESID 134 (I): H 9.242 9.242 8.099 1.143 RESID 135 (P): HA 4.615 4.615 4.509 0.106 RESID 135 (P): CA 63.400 63.400 62.983 0.417 RESID 135 (P): CB 32.401 32.401 32.313 0.088 RESID 136 (K): N 123.856 123.856 122.933 0.923 RESID 136 (K): HA 3.872 3.872 4.015 -0.143 RESID 136 (K): CA 59.501 59.501 59.362 0.139 RESID 136 (K): CB 32.343 32.343 32.156 0.187 RESID 136 (K): H 8.483 8.483 8.762 -0.279 RESID 137 (E): N 116.091 116.091 116.066 0.025 RESID 137 (E): HA 4.091 4.091 4.118 -0.027 RESID 137 (E): CA 58.346 58.346 58.365 -0.019 RESID 137 (E): CB 28.428 28.428 29.498 -1.070 RESID 137 (E): H 9.133 9.133 8.372 0.761 RESID 138 (K): N 116.786 116.786 116.392 0.394 RESID 138 (K): HA 4.228 4.228 4.287 -0.059 RESID 138 (K): CA 54.977 54.977 56.751 -1.774 RESID 138 (K): CB 32.702 32.702 33.556 -0.854 RESID 138 (K): H 7.774 7.774 7.515 0.259 RESID 139 (Y): N 122.480 122.480 123.064 -0.584 RESID 139 (Y): HA 4.613 4.613 4.614 -0.001 RESID 139 (Y): CA 55.646 55.646 55.690 -0.044 RESID 139 (Y): CB 40.911 40.911 39.355 1.556 RESID 139 (Y): H 7.655 7.655 7.586 0.069 RESID 140 (P): HA 4.251 4.251 4.230 0.021 RESID 140 (P): CA 63.487 63.487 63.630 -0.143 RESID 140 (P): CB 31.343 31.343 32.053 -0.711 RESID 141 (N): N 116.401 116.401 115.897 0.504 RESID 141 (N): HA 4.789 4.789 5.215 -0.426 RESID 141 (N): CA 51.804 51.804 50.453 1.351 RESID 141 (N): CB 38.580 38.580 39.924 -1.344 RESID 141 (N): H 7.696 7.696 7.745 -0.049 RESID 142 (P): HA 4.425 4.425 5.036 -0.611 RESID 142 (P): CA 63.300 63.300 62.542 0.758 RESID 142 (P): CB 31.635 31.635 32.674 -1.039 RESID 143 (S): H 8.316 8.316 8.665 -0.348 RESID 145 (D): HA 4.620 4.620 4.741 -0.121 RESID 145 (D): CA 54.520 54.520 53.933 0.587 RESID 145 (D): CB 40.700 40.700 42.775 -2.075 RESID 145 (D): H 8.356 8.356 7.872 0.484 RESID 146 (F): HA 4.624 4.624 4.645 -0.021 RESID 146 (F): CA 58.250 58.250 57.742 0.508 RESID 146 (F): H 8.446 8.446 8.321 0.125 RESID 147 (N): HA 4.710 4.710 4.730 -0.020 RESID 147 (N): CA 53.430 53.430 53.124 0.306 RESID 147 (N): CB 38.660 38.660 38.747 -0.087 RESID 147 (N): H 8.396 8.396 8.131 0.265 RESID 148 (G): CA 45.355 45.355 45.738 -0.383 RESID 148 (G): H 9.112 9.112 8.733 0.379 RESID 149 (L): N 121.919 121.919 117.436 4.483 RESID 149 (L): HA 4.948 4.948 4.701 0.247 RESID 149 (L): CA 53.188 53.188 53.251 -0.062 RESID 149 (L): CB 45.563 45.563 44.982 0.581 RESID 149 (L): H 7.665 7.665 7.593 0.072 RESID 150 (V): N 121.919 121.919 113.593 8.326 RESID 150 (V): HA 4.591 4.591 4.463 0.128 RESID 150 (V): CA 58.216 58.216 58.023 0.193 RESID 150 (V): CB 34.491 34.491 33.942 0.549 RESID 150 (V): H 9.516 9.516 8.381 1.135 RESID 151 (P): HA 4.769 4.769 4.407 0.362 RESID 151 (P): CA 63.308 63.308 62.242 1.066 RESID 151 (P): CB 31.701 31.701 31.986 -0.285 RESID 152 (A): N 123.469 123.469 124.681 -1.212 RESID 152 (A): HA 4.302 4.302 4.515 -0.213 RESID 152 (A): CA 52.261 52.261 51.799 0.462 RESID 152 (A): CB 20.082 20.082 21.243 -1.161 RESID 152 (A): H 8.450 8.450 8.321 0.129 RESID 153 (G): N 102.053 102.053 106.314 -4.261 RESID 153 (G): CA 45.349 45.349 45.320 0.029 RESID 153 (G): H 8.112 8.112 7.493 0.619 RESID 154 (I): N 116.269 116.269 117.249 -0.980 RESID 154 (I): HA 4.979 4.979 4.814 0.165 RESID 154 (I): CA 59.505 59.505 59.292 0.213 RESID 154 (I): CB 41.582 41.582 41.476 0.106 RESID 154 (I): H 6.960 6.960 8.057 -1.097 RESID 155 (N): N 122.369 122.369 119.835 2.534 RESID 155 (N): HA 5.460 5.460 4.995 0.465 RESID 155 (N): CA 51.908 51.908 51.758 0.150 RESID 155 (N): CB 42.687 42.687 42.599 0.088 RESID 155 (N): H 8.647 8.647 8.738 -0.091 RESID 156 (V): N 121.209 121.209 121.359 -0.150 RESID 156 (V): HA 4.619 4.619 4.528 0.091 RESID 156 (V): CA 61.320 61.320 60.333 0.987 RESID 156 (V): CB 32.484 32.484 33.045 -0.561 RESID 156 (V): H 9.138 9.138 8.622 0.516 RESID 157 (V): N 123.122 123.122 122.539 0.583 RESID 157 (V): HA 4.352 4.352 4.414 -0.062 RESID 157 (V): CA 59.461 59.461 59.096 0.365 RESID 157 (V): CB 34.948 34.948 35.013 -0.065 RESID 157 (V): H 8.307 8.307 8.233 0.074 RESID 158 (S): N 117.209 117.209 117.378 -0.169 RESID 158 (S): HA 4.634 4.634 4.858 -0.224 RESID 158 (S): CA 58.404 58.404 55.477 2.927 RESID 158 (S): CB 62.493 62.493 63.443 -0.950 RESID 158 (S): H 8.989 8.989 7.870 1.119 RESID 159 (P): HA 4.665 4.665 4.662 0.003 RESID 159 (P): CA 61.827 61.827 62.627 -0.800 RESID 159 (P): CB 27.797 27.797 30.326 -2.529 RESID 160 (K): N 123.495 123.495 120.653 2.842 RESID 160 (K): HA 4.381 4.381 4.316 0.065 RESID 160 (K): CA 54.045 54.045 54.150 -0.105 RESID 160 (K): CB 34.517 34.517 33.662 0.855 RESID 160 (K): H 8.182 8.182 8.059 0.123 RESID 161 (H): HA 4.574 4.574 4.672 -0.098 RESID 161 (H): CA 55.931 55.931 55.250 0.681 RESID 161 (H): CB 30.982 30.982 30.150 0.832 RESID 161 (H): H 8.276 8.276 8.483 -0.207 RESID 162 (G): CA 45.330 45.330 44.884 0.446 RESID 162 (G): H 8.366 8.366 7.538 0.828 RESID 163 (Y): HA 4.166 4.166 4.555 -0.389 RESID 163 (Y): CA 59.090 59.090 58.621 0.469 RESID 163 (Y): CB 38.282 38.282 39.145 -0.863 RESID 163 (Y): H 8.396 8.396 8.146 0.250 RESID 164 (Q): N 125.333 125.333 121.029 4.304 RESID 164 (Q): HA 4.390 4.390 4.592 -0.202 RESID 164 (Q): CA 53.771 53.771 53.891 -0.120 RESID 164 (Q): CB 30.506 30.506 31.211 -0.705 RESID 164 (Q): H 7.442 7.442 8.342 -0.900 RESID 165 (K): N 124.316 124.316 121.276 3.040 RESID 165 (K): HA 4.068 4.068 4.165 -0.097 RESID 165 (K): CA 57.149 57.149 56.955 0.194 RESID 165 (K): CB 31.809 31.809 33.095 -1.286 RESID 165 (K): H 8.743 8.743 8.608 0.135 RESID 166 (E): N 130.650 130.650 124.781 5.869 RESID 166 (E): HA 4.984 4.984 4.673 0.311 RESID 166 (E): CA 54.657 54.657 54.711 -0.054 RESID 166 (E): CB 33.976 33.976 32.557 1.419 RESID 166 (E): H 8.373 8.373 8.604 -0.231 RESID 167 (E): N 125.631 125.631 125.569 0.062 RESID 167 (E): HA 4.721 4.721 4.580 0.141 RESID 167 (E): CA 54.138 54.138 54.522 -0.384 RESID 167 (E): CB 32.866 32.866 32.481 0.385 RESID 167 (E): H 8.147 8.147 8.845 -0.698 RESID 168 (I): N 119.469 119.469 120.978 -1.509 RESID 168 (I): HA 5.014 5.014 4.664 0.350 RESID 168 (I): CA 59.756 59.756 59.817 -0.061 RESID 168 (I): CB 40.697 40.697 38.834 1.863 RESID 168 (I): H 8.701 8.701 8.462 0.239 RESID 169 (M): N 126.600 126.600 127.876 -1.276 RESID 169 (M): HA 4.477 4.477 4.843 -0.366 RESID 169 (M): CA 53.990 53.990 54.450 -0.460 RESID 169 (M): CB 35.624 35.624 36.723 -1.099 RESID 169 (M): H 8.572 8.572 8.938 -0.366 RESID 170 (V): N 127.817 127.817 125.359 2.458 RESID 170 (V): HA 4.669 4.669 5.284 -0.615 RESID 170 (V): CA 61.385 61.385 60.138 1.247 RESID 170 (V): CB 32.155 32.155 32.784 -0.629 RESID 170 (V): H 8.467 8.467 8.309 0.158 RESID 171 (I): N 123.817 123.817 124.308 -0.491 RESID 171 (I): HA 4.530 4.530 4.579 -0.049 RESID 171 (I): CA 59.261 59.261 59.415 -0.154 RESID 171 (I): CB 40.834 40.834 40.828 0.006 RESID 171 (I): H 8.670 8.670 8.046 0.624 RESID 172 (D): N 121.727 121.727 116.406 5.321 RESID 172 (D): HA 4.706 4.706 4.641 0.065 RESID 172 (D): CA 52.445 52.445 53.779 -1.334 RESID 172 (D): CB 40.420 40.420 41.178 -0.758 RESID 172 (D): H 8.338 8.338 8.340 -0.002 RESID 173 (E): N 117.527 117.527 120.320 -2.793 RESID 173 (E): HA 4.426 4.426 4.443 -0.017 RESID 173 (E): CA 54.088 54.088 55.370 -1.282 RESID 173 (E): CB 33.002 33.002 30.757 2.245 RESID 173 (E): H 7.064 7.064 7.929 -0.865 RESID 174 (L): N 120.885 120.885 123.352 -2.467 RESID 174 (L): HA 4.222 4.222 4.474 -0.253 RESID 174 (L): CA 54.938 54.938 53.748 1.190 RESID 174 (L): CB 41.212 41.212 42.859 -1.647 RESID 174 (L): H 8.381 8.381 8.249 0.132 RESID 175 (I): N 126.439 126.439 115.944 10.495 RESID 175 (I): HA 4.455 4.455 4.289 0.166 RESID 175 (I): CA 60.295 60.295 59.642 0.653 RESID 175 (I): CB 40.030 40.030 40.177 -0.147 RESID 175 (I): H 6.744 6.744 7.833 -1.089 RESID 176 (F): HA 4.624 4.624 4.690 -0.066 RESID 176 (F): CA 58.250 58.250 57.136 1.114 RESID 176 (F): H 8.446 8.446 8.669 -0.223 RESID 177 (N): HA 4.710 4.710 5.369 -0.659 RESID 177 (N): CA 53.430 53.430 51.748 1.682 RESID 177 (N): CB 38.660 38.660 41.878 -3.218 RESID 177 (N): H 8.396 8.396 8.547 -0.151 RESID 178 (I): HA 3.921 3.921 4.202 -0.281 RESID 178 (I): H 8.286 8.286 8.646 -0.360 RESID 179 (N): HA 4.826 4.826 5.021 -0.195 RESID 179 (N): CA 53.430 53.430 53.426 0.004 RESID 179 (N): CB 41.458 41.458 41.759 -0.301 RESID 179 (N): H 8.552 8.552 9.089 -0.537 RESID 180 (T): N 109.911 109.911 111.798 -1.887 RESID 180 (T): HA 4.763 4.763 4.706 0.057 RESID 180 (T): CA 59.450 59.450 60.064 -0.614 RESID 180 (T): CB 73.234 73.234 71.588 1.646 RESID 180 (T): H 8.459 8.459 8.414 0.045 RESID 181 (K): N 126.333 126.333 121.156 5.177 RESID 181 (K): HA 3.870 3.870 4.032 -0.162 RESID 181 (K): CA 59.578 59.578 59.133 0.445 RESID 181 (K): CB 32.397 32.397 31.670 0.727 RESID 181 (K): H 9.532 9.532 8.804 0.728 RESID 182 (D): HA 4.624 4.624 4.414 0.210 RESID 182 (D): CA 57.144 57.144 57.464 -0.320 RESID 182 (D): CB 41.776 41.776 40.208 1.568 RESID 182 (D): H 8.445 8.445 8.578 -0.133 RESID 183 (D): N 121.015 121.015 120.083 0.932 RESID 183 (D): HA 4.549 4.549 4.383 0.166 RESID 183 (D): CA 56.970 56.970 57.366 -0.396 RESID 183 (D): CB 41.745 41.745 40.681 1.064 RESID 183 (D): H 7.791 7.791 7.744 0.047 RESID 184 (L): N 119.693 119.693 120.353 -0.660 RESID 184 (L): HA 3.958 3.958 3.965 -0.007 RESID 184 (L): CA 57.895 57.895 57.820 0.075 RESID 184 (L): CB 41.418 41.418 41.735 -0.317 RESID 184 (L): H 7.540 7.540 7.215 0.325 RESID 185 (K): N 118.302 118.302 119.662 -1.360 RESID 185 (K): HA 4.095 4.095 3.998 0.097 RESID 185 (K): CA 58.644 58.644 59.477 -0.833 RESID 185 (K): CB 31.609 31.609 32.413 -0.805 RESID 185 (K): H 7.488 7.488 7.483 0.005 RESID 186 (L): N 120.756 120.756 120.215 0.541 RESID 186 (L): HA 4.065 4.065 4.037 0.028 RESID 186 (L): CA 57.496 57.496 57.793 -0.297 RESID 186 (L): CB 41.197 41.197 41.954 -0.757 RESID 186 (L): H 7.462 7.462 8.120 -0.658 RESID 187 (A): N 119.852 119.852 120.794 -0.942 RESID 187 (A): HA 3.778 3.778 3.792 -0.014 RESID 187 (A): CA 54.941 54.941 55.298 -0.357 RESID 187 (A): CB 19.228 19.228 18.148 1.079 RESID 187 (A): H 8.406 8.406 8.567 -0.161 RESID 188 (E): N 115.977 115.977 118.378 -2.401 RESID 188 (E): HA 3.721 3.721 3.977 -0.256 RESID 188 (E): CA 59.852 59.852 58.705 1.147 RESID 188 (E): CB 29.545 29.545 29.043 0.502 RESID 188 (E): H 7.961 7.961 8.215 -0.254 RESID 189 (M): N 116.365 116.365 120.408 -4.043 RESID 189 (M): HA 4.070 4.070 4.101 -0.031 RESID 189 (M): CA 58.132 58.132 58.929 -0.798 RESID 189 (M): CB 32.095 32.095 32.814 -0.719 RESID 189 (M): H 7.425 7.425 7.854 -0.429 RESID 190 (L): N 119.569 119.569 118.132 1.437 RESID 190 (L): HA 3.976 3.976 4.179 -0.203 RESID 190 (L): CA 57.053 57.053 57.633 -0.580 RESID 190 (L): CB 42.070 42.070 40.413 1.657 RESID 190 (L): H 7.997 7.997 7.882 0.115 RESID 191 (L): N 119.445 119.445 120.455 -1.010 RESID 191 (L): HA 4.097 4.097 3.752 0.345 RESID 191 (L): CA 56.930 56.930 58.091 -1.161 RESID 191 (L): CB 41.898 41.898 41.219 0.679 RESID 191 (L): H 8.042 8.042 7.659 0.383 RESID 192 (K): N 118.873 118.873 118.124 0.749 RESID 192 (K): HA 4.211 4.211 3.958 0.253 RESID 192 (K): CA 58.631 58.631 59.299 -0.668 RESID 192 (K): CB 32.149 32.149 32.340 -0.191 RESID 192 (K): H 7.810 7.810 7.543 0.267 RESID 193 (K): HA 4.191 4.191 4.099 0.092 RESID 193 (K): CA 57.242 57.242 58.766 -1.524 RESID 193 (K): CB 32.283 32.283 32.525 -0.242 RESID 193 (K): H 8.189 8.189 7.906 0.283 RESID 194 (D): N 119.336 119.336 116.428 2.908 RESID 194 (D): HA 4.647 4.647 4.801 -0.154 RESID 194 (D): CA 54.426 54.426 54.623 -0.197 RESID 194 (D): CB 41.215 41.215 41.594 -0.379 RESID 194 (D): H 7.893 7.893 8.241 -0.348 RESID 195 (G): N 108.357 108.357 109.215 -0.858 RESID 195 (G): CA 45.373 45.373 46.381 -1.008 RESID 195 (G): H 8.015 8.015 7.778 0.237 N HA C CA CB H RESID 3 (A): -4.408 0.891 ----- -0.809 3.062 -0.402 RESID 4 (L): -3.038 -0.261 ----- -0.467 1.228 0.485 RESID 5 (I): -2.484 0.418 ----- -0.928 -1.268 0.097 RESID 6 (M): -2.800 -0.317 ----- -0.474 -0.881 0.354 RESID 7 (A): 1.144 -0.121 ----- -0.174 -0.716 -0.492 RESID 8 (G): -5.882 ----- ----- 0.592 ----- -0.304 RESID 20 (P): ----- -0.143 ----- 0.956 0.308 ----- RESID 21 (L): -8.605 0.057 ----- -1.179 0.333 -0.313 RESID 22 (I): 0.584 -0.297 ----- 0.853 0.336 0.255 RESID 23 (K): -3.912 -0.359 ----- -0.267 -0.572 -0.284 RESID 24 (L): -0.972 -0.123 ----- -0.288 -0.033 0.155 RESID 25 (C): ----- -0.019 ----- -1.139 -1.366 -0.711 RESID 26 (G): ----- ----- ----- 0.114 ----- 0.009 RESID 27 (R): 1.536 0.012 ----- -0.958 -0.195 -0.358 RESID 28 (C): 3.345 -0.276 ----- 0.389 -0.896 0.098 RESID 29 (L): -0.187 0.098 ----- 0.350 -1.063 -0.060 RESID 30 (I): -5.587 0.474 ----- -0.976 0.975 1.082 RESID 31 (D): 1.461 -0.188 ----- 0.157 -0.540 -0.396 RESID 32 (Y): -3.045 -0.178 ----- -0.577 -1.744 -0.331 RESID 33 (V): 1.729 0.319 ----- -1.692 1.025 -0.368 RESID 34 (V): -2.075 -0.412 ----- 0.263 0.686 -0.203 RESID 35 (S): -5.105 -0.091 ----- 0.174 -1.055 -0.472 RESID 36 (P): ----- -0.073 ----- -0.125 -1.119 ----- RESID 37 (L): -1.077 -0.206 ----- 0.067 0.034 -0.600 RESID 38 (L): 2.265 0.020 ----- -0.631 0.062 -0.241 RESID 39 (K): 0.479 0.241 ----- -1.490 0.114 -0.843 RESID 40 (S): 0.606 0.267 ----- 0.260 0.886 -0.138 RESID 41 (K): -4.341 0.202 ----- -0.992 -0.021 0.542 RESID 42 (V): 6.437 0.208 ----- 0.191 -0.693 0.577 RESID 43 (N): 1.284 0.231 ----- -0.603 -1.977 -0.676 RESID 44 (N): 3.062 0.039 ----- 0.080 -1.367 -0.268 RESID 45 (I): 0.793 -0.332 ----- 1.560 2.875 -0.384 RESID 46 (F): -0.494 -0.077 ----- -0.951 -0.243 -0.118 RESID 47 (I): -3.269 -0.108 ----- 0.432 -0.548 -0.068 RESID 48 (A): -1.221 0.255 ----- -0.541 -0.143 -0.179 RESID 49 (T): -2.213 -1.156 ----- 0.774 -1.960 -0.355 RESID 50 (S): 3.206 0.085 ----- 2.227 1.155 0.167 RESID 51 (P): ----- 0.114 ----- -0.774 -0.110 ----- RESID 52 (N): -2.214 0.096 ----- -1.287 0.527 -0.528 RESID 53 (T): 0.567 -0.035 ----- -1.046 -0.644 0.240 RESID 54 (P): ----- -0.443 ----- 2.719 -0.382 ----- RESID 55 (K): 2.905 -0.363 ----- 1.337 -4.364 2.688 RESID 56 (T): 6.341 -0.207 ----- 0.439 -0.936 1.814 RESID 57 (K): 0.289 -0.203 ----- 0.966 -0.712 -0.268 RESID 58 (E): -2.178 -0.032 ----- -0.630 0.550 -0.831 RESID 59 (Y): -0.634 0.133 ----- -0.545 0.283 0.241 RESID 60 (I): 0.367 0.153 ----- -2.771 -1.736 -0.097 RESID 61 (N): -3.221 0.101 ----- -1.817 -0.438 -0.489 RESID 62 (S): -3.227 0.213 ----- -1.805 0.555 -0.474 RESID 63 (A): -1.195 0.075 ----- 0.004 0.038 1.043 RESID 64 (Y): -1.710 0.013 ----- 1.196 -0.378 -0.117 RESID 65 (K): -1.415 -0.207 ----- -0.196 -0.281 -0.854 RESID 66 (D): -1.126 0.038 ----- 1.713 0.246 0.111 RESID 67 (Y): 1.054 0.373 ----- -0.889 -1.155 0.160 RESID 68 (K): ----- 0.015 ----- -0.830 -0.802 -0.717 RESID 69 (N): -2.505 -0.177 ----- -0.345 -1.812 0.453 RESID 70 (I): -2.146 0.476 ----- -0.636 0.094 -0.589 RESID 71 (V): 0.308 0.104 ----- 0.480 0.014 -0.650 RESID 72 (V): -1.241 0.202 ----- 1.329 -0.652 0.220 RESID 73 (I): 1.613 -0.344 ----- 0.192 -0.648 -0.181 RESID 74 (D): -0.731 -0.732 ----- 0.625 -1.450 -0.338 RESID 75 (T): -4.142 0.209 ----- -1.061 1.034 -0.256 RESID 76 (S): -2.473 -0.080 ----- 1.525 0.045 1.433 RESID 77 (G): 0.060 ----- ----- -0.354 ----- -0.041 RESID 78 (K): -2.557 -0.015 ----- -0.412 0.052 0.634 RESID 79 (G): -0.740 ----- ----- 0.418 ----- -1.120 RESID 80 (Y): ----- -0.100 ----- 0.777 -0.218 -0.163 RESID 81 (I): 3.506 -0.217 ----- -1.577 -0.465 0.063 RESID 82 (E): 0.003 -0.030 ----- 0.722 -0.336 0.696 RESID 83 (D): -0.466 0.021 ----- -0.192 -1.567 0.326 RESID 84 (L): 1.508 -0.277 ----- 0.638 0.456 0.486 RESID 85 (N): -1.456 0.115 ----- -0.868 -0.091 -0.327 RESID 86 (E): -2.073 0.201 ----- -0.617 0.797 -0.454 RESID 87 (C): -1.867 0.285 ----- -3.763 1.247 -0.498 RESID 88 (I): 0.861 -0.641 ----- 1.438 0.921 -0.805 RESID 89 (G): -2.741 ----- ----- -0.925 ----- 0.229 RESID 90 (Y): -0.686 -0.836 ----- 0.683 -3.008 0.016 RESID 91 (F): -0.980 0.208 ----- -1.921 2.805 -0.218 RESID 92 (S): ----- 0.077 ----- ----- ----- -0.004 RESID 93 (E): 1.120 0.121 ----- 0.353 -1.066 0.186 RESID 94 (P): ----- 0.411 ----- 0.614 -0.696 ----- RESID 95 (F): 2.878 -0.132 ----- -0.867 0.692 0.412 RESID 96 (L): -0.991 -0.310 ----- 0.420 1.092 -0.873 RESID 97 (V): -0.981 0.445 ----- -0.359 0.705 0.315 RESID 98 (V): 3.074 0.144 ----- 0.026 0.440 0.652 RESID 99 (S): 2.587 -0.237 ----- 0.719 -0.965 -1.041 RESID 100 (S): -6.212 -0.381 ----- -1.588 0.419 -1.449 RESID 101 (D): -2.125 -0.059 ----- -1.070 0.164 -0.697 RESID 102 (L): -4.831 -0.478 ----- -0.327 2.420 -0.890 RESID 103 (I): ----- -0.061 ----- ----- ----- -0.081 RESID 104 (N): ----- -0.164 ----- 0.580 -0.531 -0.224 RESID 105 (L): ----- 0.561 ----- -1.891 4.794 -0.252 RESID 106 (K): ----- -0.121 ----- -0.444 0.210 0.757 RESID 107 (S): 2.840 -0.203 ----- -3.385 ----- 0.143 RESID 108 (K): -0.115 -0.293 ----- 0.592 -0.084 -2.011 RESID 109 (I): -2.269 -0.066 ----- 0.793 1.040 -0.736 RESID 110 (I): -0.886 -0.083 ----- -1.444 -0.164 -0.990 RESID 111 (N): -0.847 -0.250 ----- -1.093 -1.640 0.723 RESID 112 (S): -2.857 0.072 ----- -0.573 -0.620 -0.406 RESID 113 (I): 2.671 -0.371 ----- 1.856 1.399 -0.679 RESID 114 (V): -1.504 -0.532 ----- -0.487 0.537 -0.356 RESID 115 (D): -4.505 0.112 ----- -0.643 -1.276 0.063 RESID 116 (Y): 2.150 -0.013 ----- -0.580 -0.404 0.141 RESID 117 (F): -2.204 -0.210 ----- 0.590 -0.635 -0.260 RESID 118 (Y): -3.129 0.222 ----- -0.962 -1.091 -0.995 RESID 119 (C): 2.030 0.176 ----- -0.737 -0.950 0.050 RESID 120 (I): -0.962 0.374 ----- -1.829 -1.166 0.198 RESID 121 (K): 1.146 -0.475 ----- -1.396 0.864 0.020 RESID 122 (A): -3.836 -0.011 ----- -0.891 -0.214 -0.635 RESID 123 (K): -0.732 0.029 ----- -0.767 0.379 -0.298 RESID 124 (T): -4.037 -0.147 ----- -2.244 0.082 0.543 RESID 125 (P): ----- 0.290 ----- -0.165 -0.058 ----- RESID 126 (D): -1.021 -0.058 ----- -1.837 -1.379 0.087 RESID 127 (V): 1.336 -0.393 ----- 1.919 -0.536 0.213 RESID 128 (E): -1.818 -0.350 ----- -0.201 2.411 0.254 RESID 129 (A): -1.225 -0.179 ----- -0.324 -0.192 0.017 RESID 130 (L): -0.042 0.159 ----- -1.403 1.661 0.531 RESID 131 (A): 3.668 0.260 ----- -0.544 -1.687 -0.013 RESID 132 (V): -1.225 -0.334 ----- 0.296 -1.692 -0.973 RESID 133 (M): 2.368 0.013 ----- -1.191 0.436 0.265 RESID 134 (I): 5.584 0.472 ----- -0.571 1.614 1.143 RESID 135 (P): ----- 0.106 ----- 0.417 0.088 ----- RESID 136 (K): 0.923 -0.143 ----- 0.139 0.187 -0.279 RESID 137 (E): 0.025 -0.027 ----- -0.019 -1.070 0.761 RESID 138 (K): 0.394 -0.059 ----- -1.774 -0.854 0.259 RESID 139 (Y): -0.584 -0.001 ----- -0.044 1.556 0.069 RESID 140 (P): ----- 0.021 ----- -0.143 -0.711 ----- RESID 141 (N): 0.504 -0.426 ----- 1.351 -1.344 -0.049 RESID 142 (P): ----- -0.611 ----- 0.758 -1.039 ----- RESID 143 (S): ----- ----- ----- ----- ----- -0.348 RESID 145 (D): ----- -0.121 ----- 0.587 -2.075 0.484 RESID 146 (F): ----- -0.021 ----- 0.508 ----- 0.125 RESID 147 (N): ----- -0.020 ----- 0.306 -0.087 0.265 RESID 148 (G): ----- ----- ----- -0.383 ----- 0.379 RESID 149 (L): 4.483 0.247 ----- -0.062 0.581 0.072 RESID 150 (V): 8.326 0.128 ----- 0.193 0.549 1.135 RESID 151 (P): ----- 0.362 ----- 1.066 -0.285 ----- RESID 152 (A): -1.212 -0.213 ----- 0.462 -1.161 0.129 RESID 153 (G): -4.261 ----- ----- 0.029 ----- 0.619 RESID 154 (I): -0.980 0.165 ----- 0.213 0.106 -1.097 RESID 155 (N): 2.534 0.465 ----- 0.150 0.088 -0.091 RESID 156 (V): -0.150 0.091 ----- 0.987 -0.561 0.516 RESID 157 (V): 0.583 -0.062 ----- 0.365 -0.065 0.074 RESID 158 (S): -0.169 -0.224 ----- 2.927 -0.950 1.119 RESID 159 (P): ----- 0.003 ----- -0.800 -2.529 ----- RESID 160 (K): 2.842 0.065 ----- -0.105 0.855 0.123 RESID 161 (H): ----- -0.098 ----- 0.681 0.832 -0.207 RESID 162 (G): ----- ----- ----- 0.446 ----- 0.828 RESID 163 (Y): ----- -0.389 ----- 0.469 -0.863 0.250 RESID 164 (Q): 4.304 -0.202 ----- -0.120 -0.705 -0.900 RESID 165 (K): 3.040 -0.097 ----- 0.194 -1.286 0.135 RESID 166 (E): 5.869 0.311 ----- -0.054 1.419 -0.231 RESID 167 (E): 0.062 0.141 ----- -0.384 0.385 -0.698 RESID 168 (I): -1.509 0.350 ----- -0.061 1.863 0.239 RESID 169 (M): -1.276 -0.366 ----- -0.460 -1.099 -0.366 RESID 170 (V): 2.458 -0.615 ----- 1.247 -0.629 0.158 RESID 171 (I): -0.491 -0.049 ----- -0.154 0.006 0.624 RESID 172 (D): 5.321 0.065 ----- -1.334 -0.758 -0.002 RESID 173 (E): -2.793 -0.017 ----- -1.282 2.245 -0.865 RESID 174 (L): -2.467 -0.253 ----- 1.190 -1.647 0.132 RESID 175 (I): 10.495 0.166 ----- 0.653 -0.147 -1.089 RESID 176 (F): ----- -0.066 ----- 1.114 ----- -0.223 RESID 177 (N): ----- -0.659 ----- 1.682 -3.218 -0.151 RESID 178 (I): ----- -0.281 ----- ----- ----- -0.360 RESID 179 (N): ----- -0.195 ----- 0.004 -0.301 -0.537 RESID 180 (T): -1.887 0.057 ----- -0.614 1.646 0.045 RESID 181 (K): 5.177 -0.162 ----- 0.445 0.727 0.728 RESID 182 (D): ----- 0.210 ----- -0.320 1.568 -0.133 RESID 183 (D): 0.932 0.166 ----- -0.396 1.064 0.047 RESID 184 (L): -0.660 -0.007 ----- 0.075 -0.317 0.325 RESID 185 (K): -1.360 0.097 ----- -0.833 -0.805 0.005 RESID 186 (L): 0.541 0.028 ----- -0.297 -0.757 -0.658 RESID 187 (A): -0.942 -0.014 ----- -0.357 1.079 -0.161 RESID 188 (E): -2.401 -0.256 ----- 1.147 0.502 -0.254 RESID 189 (M): -4.043 -0.031 ----- -0.798 -0.719 -0.429 RESID 190 (L): 1.437 -0.203 ----- -0.580 1.657 0.115 RESID 191 (L): -1.010 0.345 ----- -1.161 0.679 0.383 RESID 192 (K): 0.749 0.253 ----- -0.668 -0.191 0.267 RESID 193 (K): ----- 0.092 ----- -1.524 -0.242 0.283 RESID 194 (D): 2.908 -0.154 ----- -0.197 -0.379 -0.348 RESID 195 (G): -0.858 ----- ----- -1.008 ----- 0.237 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 148 Average Difference: 0.228 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 190 Average Difference: 0.034 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 178 Average Difference: 0.174 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 166 Average Difference: 0.128 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 171 Average Difference: 0.048 +/- 0.595 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 124.228 5.148 RESID 2 (D): HA 5.596 5.596 5.364 0.232 RESID 2 (D): CA 53.836 53.836 53.425 0.411 RESID 2 (D): CB 43.829 43.829 44.744 -0.915 RESID 2 (D): H 9.699 9.699 8.550 1.149 RESID 3 (A): N 118.044 118.044 122.223 -4.179 RESID 3 (A): HA 5.754 5.754 4.712 1.042 RESID 3 (A): CA 49.866 49.866 50.602 -0.737 RESID 3 (A): CB 24.963 24.963 21.845 3.118 RESID 3 (A): H 8.944 8.944 9.014 -0.070 RESID 4 (L): N 123.662 123.662 126.677 -3.015 RESID 4 (L): HA 5.504 5.504 5.516 -0.012 RESID 4 (L): CA 52.626 52.626 53.442 -0.816 RESID 4 (L): CB 45.856 45.856 44.171 1.685 RESID 4 (L): H 9.674 9.674 8.882 0.792 RESID 5 (I): N 124.004 124.004 126.533 -2.529 RESID 5 (I): HA 4.879 4.879 4.443 0.436 RESID 5 (I): CA 59.366 59.366 60.473 -1.107 RESID 5 (I): CB 38.715 38.715 39.901 -1.186 RESID 5 (I): H 9.470 9.470 9.332 0.138 RESID 6 (M): N 126.181 126.181 128.279 -2.098 RESID 6 (M): HA 4.594 4.594 4.894 -0.300 RESID 6 (M): CA 54.699 54.699 55.221 -0.522 RESID 6 (M): CB 32.126 32.126 32.448 -0.322 RESID 6 (M): H 8.631 8.631 8.890 -0.259 RESID 7 (A): N 130.960 130.960 126.312 4.648 RESID 7 (A): HA 4.756 4.756 4.865 -0.109 RESID 7 (A): CA 51.103 51.103 50.686 0.417 RESID 7 (A): CB 19.036 19.036 20.399 -1.363 RESID 7 (A): H 8.401 8.401 8.545 -0.144 RESID 8 (G): N 104.612 104.612 111.408 -6.796 RESID 8 (G): CA 45.373 45.373 44.981 0.392 RESID 8 (G): H 8.134 8.134 8.788 -0.654 RESID 20 (P): HA 4.249 4.249 4.289 -0.040 RESID 20 (P): CA 65.266 65.266 64.460 0.806 RESID 20 (P): CB 32.111 32.111 31.727 0.384 RESID 21 (L): N 109.333 109.333 116.766 -7.433 RESID 21 (L): HA 4.285 4.285 4.046 0.239 RESID 21 (L): CA 52.514 52.514 54.408 -1.894 RESID 21 (L): CB 41.059 41.059 41.337 -0.278 RESID 21 (L): H 7.497 7.497 7.888 -0.391 RESID 22 (I): N 122.694 122.694 121.674 1.020 RESID 22 (I): HA 3.625 3.625 3.902 -0.277 RESID 22 (I): CA 62.818 62.818 61.950 0.868 RESID 22 (I): CB 38.046 38.046 37.830 0.216 RESID 22 (I): H 7.550 7.550 7.306 0.244 RESID 23 (K): N 124.165 124.165 127.683 -3.518 RESID 23 (K): HA 4.634 4.634 4.644 -0.010 RESID 23 (K): CA 55.008 55.008 54.314 0.694 RESID 23 (K): CB 33.136 33.136 34.416 -1.280 RESID 23 (K): H 7.973 7.973 8.246 -0.273 RESID 24 (L): N 124.041 124.041 124.250 -0.209 RESID 24 (L): HA 4.688 4.688 4.716 -0.028 RESID 24 (L): CA 53.800 53.800 54.434 -0.634 RESID 24 (L): CB 44.599 44.599 44.116 0.483 RESID 24 (L): H 9.010 9.010 7.654 1.356 RESID 25 (C): HA 3.989 3.989 4.046 -0.057 RESID 25 (C): CA 59.797 59.797 61.794 -1.997 RESID 25 (C): CB 26.086 26.086 26.512 -0.426 RESID 25 (C): H 8.445 8.445 9.142 -0.697 RESID 26 (G): CA 45.369 45.369 45.538 -0.170 RESID 26 (G): H 8.564 8.564 8.695 -0.131 RESID 27 (R): N 119.594 119.594 119.376 0.218 RESID 27 (R): HA 4.829 4.829 4.661 0.168 RESID 27 (R): CA 53.755 53.755 54.388 -0.633 RESID 27 (R): CB 32.609 32.609 33.432 -0.823 RESID 27 (R): H 7.601 7.601 7.922 -0.321 RESID 28 (C): N 121.233 121.233 117.612 3.621 RESID 28 (C): HA 4.372 4.372 4.262 0.110 RESID 28 (C): CA 59.667 59.667 59.321 0.346 RESID 28 (C): CB 27.708 27.708 27.720 -0.012 RESID 28 (C): H 8.541 8.541 8.797 -0.256 RESID 29 (L): N 124.858 124.858 124.849 0.009 RESID 29 (L): HA 4.244 4.244 3.871 0.373 RESID 29 (L): CA 58.820 58.820 58.326 0.494 RESID 29 (L): CB 41.126 41.126 42.079 -0.953 RESID 29 (L): H 8.727 8.727 8.471 0.256 RESID 30 (I): N 113.730 113.730 119.157 -5.427 RESID 30 (I): HA 4.280 4.280 3.738 0.542 RESID 30 (I): CA 63.425 63.425 64.708 -1.283 RESID 30 (I): CB 38.230 38.230 38.048 0.181 RESID 30 (I): H 8.965 8.965 8.058 0.907 RESID 31 (D): N 123.420 123.420 120.528 2.892 RESID 31 (D): HA 4.398 4.398 4.721 -0.323 RESID 31 (D): CA 57.632 57.632 57.591 0.041 RESID 31 (D): CB 40.161 40.161 41.040 -0.879 RESID 31 (D): H 8.086 8.086 8.028 0.058 RESID 32 (Y): N 116.041 116.041 118.205 -2.164 RESID 32 (Y): HA 4.141 4.141 4.389 -0.248 RESID 32 (Y): CA 61.150 61.150 59.598 1.552 RESID 32 (Y): CB 36.828 36.828 38.177 -1.349 RESID 32 (Y): H 8.007 8.007 7.984 0.023 RESID 33 (V): N 119.618 119.618 116.310 3.308 RESID 33 (V): HA 4.027 4.027 3.828 0.199 RESID 33 (V): CA 64.307 64.307 65.092 -0.785 RESID 33 (V): CB 33.005 33.005 31.762 1.243 RESID 33 (V): H 7.584 7.584 7.944 -0.360 RESID 34 (V): N 117.527 117.527 120.391 -2.864 RESID 34 (V): HA 3.197 3.197 3.648 -0.451 RESID 34 (V): CA 67.025 67.025 66.418 0.607 RESID 34 (V): CB 31.977 31.977 30.658 1.319 RESID 34 (V): H 8.127 8.127 8.529 -0.402 RESID 35 (S): N 110.295 110.295 115.597 -5.302 RESID 35 (S): HA 4.202 4.202 4.250 -0.048 RESID 35 (S): CA 64.005 64.005 64.088 -0.083 RESID 35 (S): CB 60.590 60.590 60.781 -0.191 RESID 35 (S): H 7.718 7.718 8.709 -0.991 RESID 36 (P): HA 4.292 4.292 4.344 -0.052 RESID 36 (P): CA 65.311 65.311 65.505 -0.195 RESID 36 (P): CB 30.416 30.416 31.543 -1.127 RESID 37 (L): N 117.720 117.720 118.854 -1.134 RESID 37 (L): HA 3.907 3.907 4.115 -0.208 RESID 37 (L): CA 57.736 57.736 57.584 0.152 RESID 37 (L): CB 41.692 41.692 41.674 0.018 RESID 37 (L): H 6.761 6.761 7.327 -0.566 RESID 38 (L): N 121.961 121.961 119.488 2.473 RESID 38 (L): HA 4.020 4.020 3.985 0.035 RESID 38 (L): CA 57.149 57.149 57.720 -0.571 RESID 38 (L): CB 42.207 42.207 42.230 -0.023 RESID 38 (L): H 8.318 8.318 8.553 -0.235 RESID 39 (K): N 115.820 115.820 115.577 0.243 RESID 39 (K): HA 4.432 4.432 4.179 0.253 RESID 39 (K): CA 55.708 55.708 56.973 -1.265 RESID 39 (K): CB 32.728 32.728 32.616 0.112 RESID 39 (K): H 6.960 6.960 7.700 -0.740 RESID 40 (S): N 117.398 117.398 117.046 0.352 RESID 40 (S): HA 4.702 4.702 4.437 0.265 RESID 40 (S): CA 58.644 58.644 58.115 0.529 RESID 40 (S): CB 65.644 65.644 64.930 0.714 RESID 40 (S): H 7.501 7.501 7.641 -0.140 RESID 41 (K): N 114.948 114.948 118.950 -4.002 RESID 41 (K): HA 4.421 4.421 4.140 0.281 RESID 41 (K): CA 56.001 56.001 57.289 -1.288 RESID 41 (K): CB 32.160 32.160 32.161 -0.001 RESID 41 (K): H 9.057 9.057 8.497 0.560 RESID 42 (V): N 121.283 121.283 119.064 2.219 RESID 42 (V): HA 4.293 4.293 4.122 0.172 RESID 42 (V): CA 62.265 62.265 63.410 -1.145 RESID 42 (V): CB 31.859 31.859 32.112 -0.253 RESID 42 (V): H 7.920 7.920 7.344 0.576 RESID 43 (N): N 122.386 122.386 125.982 -3.596 RESID 43 (N): HA 4.881 4.881 4.657 0.225 RESID 43 (N): CA 54.629 54.629 54.934 -0.305 RESID 43 (N): CB 38.734 38.734 40.266 -1.532 RESID 43 (N): H 8.334 8.334 8.607 -0.273 RESID 44 (N): N 117.830 117.830 117.243 0.587 RESID 44 (N): HA 4.968 4.968 5.062 -0.094 RESID 44 (N): CA 52.541 52.541 52.809 -0.268 RESID 44 (N): CB 40.729 40.729 41.647 -0.918 RESID 44 (N): H 8.420 8.420 8.776 -0.356 RESID 45 (I): N 121.083 121.083 120.913 0.170 RESID 45 (I): HA 4.419 4.419 4.642 -0.223 RESID 45 (I): CA 60.335 60.335 58.684 1.651 RESID 45 (I): CB 40.300 40.300 37.593 2.707 RESID 45 (I): H 8.617 8.617 8.964 -0.347 RESID 46 (F): N 126.956 126.956 127.361 -0.405 RESID 46 (F): HA 5.383 5.383 5.370 0.013 RESID 46 (F): CA 55.166 55.166 56.081 -0.915 RESID 46 (F): CB 40.822 40.822 40.539 0.283 RESID 46 (F): H 9.487 9.487 9.570 -0.083 RESID 47 (I): N 121.877 121.877 125.605 -3.728 RESID 47 (I): HA 4.689 4.689 4.827 -0.138 RESID 47 (I): CA 60.513 60.513 60.308 0.205 RESID 47 (I): CB 39.388 39.388 39.392 -0.005 RESID 47 (I): H 9.123 9.123 9.179 -0.056 RESID 48 (A): N 130.572 130.572 132.200 -1.628 RESID 48 (A): HA 5.133 5.133 4.897 0.236 RESID 48 (A): CA 50.586 50.586 50.981 -0.395 RESID 48 (A): CB 19.697 19.697 20.365 -0.668 RESID 48 (A): H 8.909 8.909 9.186 -0.277 RESID 49 (T): N 112.361 112.361 114.928 -2.567 RESID 49 (T): HA 4.351 4.351 5.534 -1.183 RESID 49 (T): CA 60.038 60.038 59.542 0.496 RESID 49 (T): CB 70.350 70.350 72.268 -1.918 RESID 49 (T): H 8.479 8.479 8.933 -0.454 RESID 50 (S): N 117.929 117.929 116.988 0.941 RESID 50 (S): HA 5.504 5.504 5.475 0.029 RESID 50 (S): CA 57.173 57.173 55.288 1.885 RESID 50 (S): CB 66.004 66.004 63.722 2.282 RESID 50 (S): H 8.224 8.224 8.024 0.200 RESID 51 (P): HA 4.448 4.448 4.335 0.113 RESID 51 (P): CA 64.248 64.248 65.405 -1.157 RESID 51 (P): CB 31.454 31.454 31.915 -0.461 RESID 52 (N): N 111.328 111.328 111.820 -0.492 RESID 52 (N): HA 4.715 4.715 4.770 -0.055 RESID 52 (N): CA 53.674 53.674 54.374 -0.700 RESID 52 (N): CB 39.388 39.388 38.852 0.536 RESID 52 (N): H 8.126 8.126 8.581 -0.455 RESID 53 (T): N 111.069 111.069 110.815 0.254 RESID 53 (T): HA 4.785 4.785 4.750 0.035 RESID 53 (T): CA 58.435 58.435 59.502 -1.067 RESID 53 (T): CB 69.350 69.350 69.171 0.179 RESID 53 (T): H 8.015 8.015 7.915 0.100 RESID 54 (P): HA 4.504 4.504 4.987 -0.483 RESID 54 (P): CA 65.108 65.108 62.145 2.963 RESID 54 (P): CB 31.351 31.351 31.921 -0.570 RESID 55 (K): N 123.727 123.727 120.749 2.978 RESID 55 (K): HA 4.165 4.165 4.653 -0.488 RESID 55 (K): CA 58.635 58.635 57.645 0.989 RESID 55 (K): CB 30.000 30.000 34.614 -4.614 RESID 55 (K): H 10.670 10.670 7.753 2.917 RESID 56 (T): N 125.333 125.333 118.496 6.837 RESID 56 (T): HA 3.891 3.891 4.074 -0.183 RESID 56 (T): CA 68.413 68.413 66.975 1.438 RESID 56 (T): CB 67.546 67.546 68.460 -0.914 RESID 56 (T): H 9.850 9.850 8.175 1.675 RESID 57 (K): N 121.681 121.681 121.261 0.420 RESID 57 (K): HA 3.710 3.710 4.038 -0.328 RESID 57 (K): CA 60.784 60.784 60.514 0.271 RESID 57 (K): CB 31.427 31.427 32.388 -0.961 RESID 57 (K): H 7.489 7.489 7.734 -0.245 RESID 58 (E): N 116.752 116.752 117.823 -1.071 RESID 58 (E): HA 3.992 3.992 4.061 -0.069 RESID 58 (E): CA 59.122 59.122 59.314 -0.192 RESID 58 (E): CB 29.750 29.750 28.707 1.043 RESID 58 (E): H 7.508 7.508 8.716 -1.208 RESID 59 (Y): N 120.756 120.756 121.719 -0.963 RESID 59 (Y): HA 4.283 4.283 4.183 0.100 RESID 59 (Y): CA 61.114 61.114 61.376 -0.262 RESID 59 (Y): CB 38.810 38.810 38.866 -0.056 RESID 59 (Y): H 8.565 8.565 7.906 0.659 RESID 60 (I): N 119.251 119.251 119.514 -0.263 RESID 60 (I): HA 3.516 3.516 3.290 0.226 RESID 60 (I): CA 63.139 63.139 65.585 -2.446 RESID 60 (I): CB 35.996 35.996 37.737 -1.741 RESID 60 (I): H 8.588 8.588 8.669 -0.081 RESID 61 (N): N 115.246 115.246 117.588 -2.342 RESID 61 (N): HA 4.425 4.425 4.380 0.045 RESID 61 (N): CA 54.931 54.931 56.219 -1.288 RESID 61 (N): CB 38.275 38.275 38.441 -0.166 RESID 61 (N): H 7.901 7.901 8.514 -0.613 RESID 62 (S): N 112.103 112.103 114.520 -2.417 RESID 62 (S): HA 4.418 4.418 4.258 0.160 RESID 62 (S): CA 59.613 59.613 60.733 -1.121 RESID 62 (S): CB 63.530 63.530 62.851 0.679 RESID 62 (S): H 7.519 7.519 7.542 -0.023 RESID 63 (A): N 123.469 123.469 124.800 -1.331 RESID 63 (A): HA 3.896 3.896 3.779 0.117 RESID 63 (A): CA 54.030 54.030 54.113 -0.083 RESID 63 (A): CB 18.255 18.255 18.088 0.167 RESID 63 (A): H 8.785 8.785 7.809 0.976 RESID 64 (Y): N 113.136 113.136 114.766 -1.630 RESID 64 (Y): HA 4.832 4.832 4.736 0.096 RESID 64 (Y): CA 57.011 57.011 55.904 1.107 RESID 64 (Y): CB 36.310 36.310 36.841 -0.531 RESID 64 (Y): H 7.741 7.741 7.958 -0.217 RESID 65 (K): N 119.743 119.743 120.760 -1.017 RESID 65 (K): HA 4.075 4.075 4.385 -0.310 RESID 65 (K): CA 58.575 58.575 58.243 0.332 RESID 65 (K): CB 31.809 31.809 31.923 -0.114 RESID 65 (K): H 6.710 6.710 7.447 -0.737 RESID 66 (D): N 116.236 116.236 119.376 -3.140 RESID 66 (D): HA 4.518 4.518 4.637 -0.119 RESID 66 (D): CA 54.885 54.885 53.851 1.034 RESID 66 (D): CB 40.148 40.148 40.684 -0.536 RESID 66 (D): H 8.464 8.464 8.360 0.104 RESID 67 (Y): N 120.165 120.165 120.031 0.134 RESID 67 (Y): HA 4.556 4.556 4.227 0.329 RESID 67 (Y): CA 57.157 57.157 58.394 -1.236 RESID 67 (Y): CB 37.435 37.435 38.443 -1.008 RESID 67 (Y): H 7.772 7.772 7.836 -0.064 RESID 68 (K): HA 4.215 4.215 4.277 -0.062 RESID 68 (K): CA 57.142 57.142 57.941 -0.800 RESID 68 (K): CB 31.845 31.845 32.780 -0.935 RESID 68 (K): H 8.189 8.189 8.759 -0.570 RESID 69 (N): N 113.782 113.782 116.401 -2.619 RESID 69 (N): HA 4.570 4.570 4.678 -0.108 RESID 69 (N): CA 52.516 52.516 52.789 -0.274 RESID 69 (N): CB 36.781 36.781 38.734 -1.953 RESID 69 (N): H 8.694 8.694 8.230 0.464 RESID 70 (I): N 119.594 119.594 121.224 -1.630 RESID 70 (I): HA 4.926 4.926 4.536 0.390 RESID 70 (I): CA 60.076 60.076 60.551 -0.475 RESID 70 (I): CB 38.398 38.398 39.278 -0.880 RESID 70 (I): H 7.065 7.065 7.516 -0.451 RESID 71 (V): N 128.247 128.247 127.620 0.627 RESID 71 (V): HA 4.129 4.129 4.117 0.012 RESID 71 (V): CA 60.411 60.411 60.494 -0.083 RESID 71 (V): CB 35.334 35.334 35.715 -0.381 RESID 71 (V): H 8.254 8.254 8.899 -0.645 RESID 72 (V): N 126.351 126.351 127.005 -0.654 RESID 72 (V): HA 4.757 4.757 4.615 0.142 RESID 72 (V): CA 61.504 61.504 60.548 0.956 RESID 72 (V): CB 32.003 32.003 33.373 -1.369 RESID 72 (V): H 8.400 8.400 8.155 0.245 RESID 73 (I): N 125.755 125.755 124.923 0.832 RESID 73 (I): HA 4.300 4.300 4.608 -0.308 RESID 73 (I): CA 59.410 59.410 59.113 0.297 RESID 73 (I): CB 41.035 41.035 41.701 -0.666 RESID 73 (I): H 8.918 8.918 9.123 -0.205 RESID 74 (D): N 122.997 122.997 124.463 -1.466 RESID 74 (D): HA 4.940 4.940 5.509 -0.569 RESID 74 (D): CA 53.782 53.782 53.584 0.198 RESID 74 (D): CB 42.226 42.226 43.141 -0.915 RESID 74 (D): H 8.118 8.118 8.482 -0.364 RESID 75 (T): N 114.040 114.040 116.392 -2.352 RESID 75 (T): HA 4.825 4.825 4.735 0.090 RESID 75 (T): CA 59.764 59.764 60.302 -0.538 RESID 75 (T): CB 71.822 71.822 69.668 2.154 RESID 75 (T): H 8.584 8.584 8.537 0.047 RESID 76 (S): N 115.619 115.619 118.106 -2.487 RESID 76 (S): HA 4.285 4.285 4.375 -0.090 RESID 76 (S): CA 60.943 60.943 60.190 0.753 RESID 76 (S): CB 62.652 62.652 62.661 -0.009 RESID 76 (S): H 10.293 10.293 8.948 1.345 RESID 77 (G): N 111.069 111.069 110.927 0.142 RESID 77 (G): CA 47.014 47.014 47.351 -0.337 RESID 77 (G): H 8.437 8.437 8.269 0.168 RESID 78 (K): N 120.110 120.110 123.087 -2.977 RESID 78 (K): HA 4.084 4.084 4.098 -0.014 RESID 78 (K): CA 57.171 57.171 57.819 -0.648 RESID 78 (K): CB 32.535 32.535 32.606 -0.071 RESID 78 (K): H 8.821 8.821 8.275 0.546 RESID 79 (G): N 105.830 105.830 105.850 -0.020 RESID 79 (G): CA 44.618 44.618 44.267 0.351 RESID 79 (G): H 7.314 7.314 8.215 -0.901 RESID 80 (Y): HA 4.088 4.088 4.202 -0.114 RESID 80 (Y): CA 62.555 62.555 62.782 -0.227 RESID 80 (Y): CB 38.501 38.501 39.228 -0.727 RESID 80 (Y): H 8.804 8.804 9.178 -0.374 RESID 81 (I): N 117.442 117.442 118.059 -0.617 RESID 81 (I): HA 3.616 3.616 3.569 0.047 RESID 81 (I): CA 62.719 62.719 65.162 -2.443 RESID 81 (I): CB 36.908 36.908 37.534 -0.626 RESID 81 (I): H 8.205 8.205 8.431 -0.226 RESID 82 (E): N 121.402 121.402 119.287 2.115 RESID 82 (E): HA 3.909 3.909 3.878 0.031 RESID 82 (E): CA 60.528 60.528 59.807 0.721 RESID 82 (E): CB 28.496 28.496 29.015 -0.519 RESID 82 (E): H 8.804 8.804 8.252 0.552 RESID 83 (D): N 120.627 120.627 120.971 -0.344 RESID 83 (D): HA 4.425 4.425 4.427 -0.002 RESID 83 (D): CA 57.025 57.025 56.856 0.169 RESID 83 (D): CB 39.565 39.565 41.023 -1.458 RESID 83 (D): H 8.672 8.672 8.431 0.241 RESID 84 (L): N 122.103 122.103 120.778 1.325 RESID 84 (L): HA 3.726 3.726 3.942 -0.216 RESID 84 (L): CA 58.644 58.644 57.912 0.732 RESID 84 (L): CB 41.418 41.418 40.934 0.484 RESID 84 (L): H 8.355 8.355 8.009 0.346 RESID 85 (N): N 116.365 116.365 117.785 -1.420 RESID 85 (N): HA 4.441 4.441 4.314 0.127 RESID 85 (N): CA 55.933 55.933 56.665 -0.732 RESID 85 (N): CB 38.236 38.236 38.227 0.009 RESID 85 (N): H 8.225 8.225 8.461 -0.236 RESID 86 (E): N 118.561 118.561 120.315 -1.754 RESID 86 (E): HA 4.211 4.211 3.980 0.231 RESID 86 (E): CA 58.403 58.403 58.618 -0.215 RESID 86 (E): CB 30.150 30.150 29.127 1.023 RESID 86 (E): H 7.788 7.788 7.928 -0.140 RESID 87 (C): N 115.977 115.977 117.859 -1.882 RESID 87 (C): HA 4.534 4.534 4.286 0.248 RESID 87 (C): CA 60.840 60.840 64.258 -3.418 RESID 87 (C): CB 29.156 29.156 27.848 1.308 RESID 87 (C): H 7.906 7.906 8.530 -0.624 RESID 88 (I): N 117.140 117.140 117.885 -0.745 RESID 88 (I): HA 3.651 3.651 4.153 -0.502 RESID 88 (I): CA 65.618 65.618 64.137 1.481 RESID 88 (I): CB 38.409 38.409 37.068 1.341 RESID 88 (I): H 7.439 7.439 8.343 -0.904 RESID 89 (G): N 103.966 103.966 109.455 -5.489 RESID 89 (G): CA 45.438 45.438 46.770 -1.332 RESID 89 (G): H 8.076 8.076 7.813 0.263 RESID 90 (Y): N 117.134 117.134 117.181 -0.047 RESID 90 (Y): HA 3.754 3.754 4.191 -0.437 RESID 90 (Y): CA 58.747 58.747 58.579 0.168 RESID 90 (Y): CB 36.461 36.461 37.843 -1.383 RESID 90 (Y): H 7.435 7.435 7.153 0.282 RESID 91 (F): N 117.317 117.317 116.606 0.711 RESID 91 (F): HA 4.509 4.509 4.567 -0.058 RESID 91 (F): CA 56.909 56.909 56.978 -0.070 RESID 91 (F): CB 42.589 42.589 41.404 1.185 RESID 91 (F): H 7.426 7.426 7.302 0.124 RESID 92 (S): HA 4.602 4.602 4.652 -0.050 RESID 92 (S): H 8.646 8.646 8.795 -0.149 RESID 93 (E): N 121.680 121.680 120.051 1.629 RESID 93 (E): HA 4.887 4.887 4.759 0.128 RESID 93 (E): CA 53.750 53.750 53.109 0.641 RESID 93 (E): CB 31.179 31.179 32.377 -1.198 RESID 93 (E): H 8.049 8.049 7.925 0.124 RESID 94 (P): HA 4.845 4.845 4.699 0.146 RESID 94 (P): CA 64.039 64.039 63.013 1.026 RESID 94 (P): CB 31.436 31.436 32.512 -1.076 RESID 95 (F): N 121.556 121.556 117.688 3.868 RESID 95 (F): HA 5.059 5.059 4.892 0.167 RESID 95 (F): CA 54.374 54.374 55.256 -0.882 RESID 95 (F): CB 42.574 42.574 41.361 1.213 RESID 95 (F): H 8.671 8.671 8.326 0.345 RESID 96 (L): N 121.432 121.432 121.697 -0.265 RESID 96 (L): HA 4.588 4.588 4.873 -0.285 RESID 96 (L): CA 53.868 53.868 53.706 0.162 RESID 96 (L): CB 44.598 44.598 44.023 0.575 RESID 96 (L): H 8.198 8.198 8.995 -0.797 RESID 97 (V): N 126.078 126.078 125.883 0.195 RESID 97 (V): HA 5.086 5.086 4.481 0.605 RESID 97 (V): CA 61.380 61.380 60.591 0.789 RESID 97 (V): CB 33.388 33.388 33.276 0.112 RESID 97 (V): H 9.421 9.421 9.172 0.249 RESID 98 (V): N 123.693 123.693 121.727 1.966 RESID 98 (V): HA 4.919 4.919 4.685 0.234 RESID 98 (V): CA 59.293 59.293 59.641 -0.348 RESID 98 (V): CB 35.492 35.492 34.889 0.603 RESID 98 (V): H 9.114 9.114 8.027 1.087 RESID 99 (S): N 118.500 118.500 115.977 2.523 RESID 99 (S): HA 4.687 4.687 4.919 -0.232 RESID 99 (S): CA 58.438 58.438 56.434 2.004 RESID 99 (S): CB 63.916 63.916 64.222 -0.305 RESID 99 (S): H 7.687 7.687 8.820 -1.133 RESID 100 (S): N 111.974 111.974 122.492 -10.518 RESID 100 (S): HA 4.049 4.049 4.367 -0.318 RESID 100 (S): CA 58.854 58.854 60.369 -1.515 RESID 100 (S): CB 64.005 64.005 63.309 0.696 RESID 100 (S): H 7.671 7.671 9.058 -1.387 RESID 101 (D): N 115.977 115.977 119.326 -3.349 RESID 101 (D): HA 4.604 4.604 4.685 -0.081 RESID 101 (D): CA 51.985 51.985 53.461 -1.476 RESID 101 (D): CB 40.731 40.731 40.894 -0.163 RESID 101 (D): H 7.666 7.666 7.897 -0.231 RESID 102 (L): N 117.011 117.011 121.526 -4.515 RESID 102 (L): HA 4.529 4.529 4.689 -0.160 RESID 102 (L): CA 54.199 54.199 54.623 -0.424 RESID 102 (L): CB 44.314 44.314 41.839 2.475 RESID 102 (L): H 6.296 6.296 7.280 -0.984 RESID 103 (I): HA 4.290 4.290 4.499 -0.209 RESID 103 (I): H 8.495 8.495 8.671 -0.176 RESID 104 (N): HA 4.712 4.712 4.963 -0.251 RESID 104 (N): CA 53.430 53.430 52.827 0.603 RESID 104 (N): CB 38.660 38.660 40.490 -1.830 RESID 104 (N): H 8.043 8.043 8.567 -0.524 RESID 105 (L): HA 5.089 5.089 4.383 0.706 RESID 105 (L): CA 53.310 53.310 55.230 -1.920 RESID 105 (L): CB 46.215 46.215 39.899 6.316 RESID 105 (L): H 8.469 8.469 8.791 -0.322 RESID 106 (K): HA 4.286 4.286 4.069 0.217 RESID 106 (K): CA 56.840 56.840 58.489 -1.649 RESID 106 (K): CB 32.830 32.830 32.374 0.456 RESID 106 (K): H 9.287 9.287 8.398 0.889 RESID 107 (S): N 118.638 118.638 114.891 3.747 RESID 107 (S): HA 3.986 3.986 4.192 -0.206 RESID 107 (S): CA 58.570 58.570 61.623 -3.053 RESID 107 (S): H 8.600 8.600 8.515 0.085 RESID 108 (K): N 118.990 118.990 119.325 -0.335 RESID 108 (K): HA 3.960 3.960 4.278 -0.318 RESID 108 (K): CA 59.433 59.433 58.562 0.871 RESID 108 (K): CB 31.959 31.959 31.987 -0.028 RESID 108 (K): H 6.275 6.275 7.609 -1.334 RESID 109 (I): N 118.431 118.431 121.449 -3.018 RESID 109 (I): HA 3.862 3.862 3.762 0.100 RESID 109 (I): CA 62.903 62.903 65.019 -2.116 RESID 109 (I): CB 37.931 37.931 37.882 0.049 RESID 109 (I): H 6.857 6.857 7.481 -0.624 RESID 110 (I): N 119.852 119.852 120.043 -0.191 RESID 110 (I): HA 3.385 3.385 3.470 -0.085 RESID 110 (I): CA 64.875 64.875 66.216 -1.341 RESID 110 (I): CB 37.204 37.204 37.431 -0.227 RESID 110 (I): H 7.420 7.420 8.136 -0.716 RESID 111 (N): N 117.216 117.216 117.965 -0.749 RESID 111 (N): HA 4.191 4.191 4.412 -0.221 RESID 111 (N): CA 55.677 55.677 56.644 -0.967 RESID 111 (N): CB 36.734 36.734 38.425 -1.691 RESID 111 (N): H 8.428 8.428 7.853 0.575 RESID 112 (S): N 114.401 114.401 116.748 -2.347 RESID 112 (S): HA 4.319 4.319 4.319 -0.000 RESID 112 (S): CA 61.571 61.571 61.844 -0.273 RESID 112 (S): CB 62.604 62.604 62.812 -0.208 RESID 112 (S): H 7.696 7.696 8.072 -0.376 RESID 113 (I): N 125.705 125.705 122.388 3.317 RESID 113 (I): HA 3.560 3.560 3.837 -0.277 RESID 113 (I): CA 65.327 65.327 64.042 1.285 RESID 113 (I): CB 38.280 38.280 36.757 1.523 RESID 113 (I): H 7.871 7.871 8.599 -0.728 RESID 114 (V): N 119.594 119.594 121.150 -1.556 RESID 114 (V): HA 3.245 3.245 3.872 -0.627 RESID 114 (V): CA 67.082 67.082 66.648 0.434 RESID 114 (V): CB 32.242 32.242 30.817 1.425 RESID 114 (V): H 7.965 7.965 8.144 -0.179 RESID 115 (D): N 115.590 115.590 120.964 -5.374 RESID 115 (D): HA 4.492 4.492 4.470 0.022 RESID 115 (D): CA 56.956 56.956 57.700 -0.744 RESID 115 (D): CB 39.678 39.678 40.560 -0.882 RESID 115 (D): H 8.170 8.170 8.353 -0.183 RESID 116 (Y): N 122.848 122.848 122.243 0.605 RESID 116 (Y): HA 4.138 4.138 4.209 -0.071 RESID 116 (Y): CA 61.345 61.345 61.992 -0.647 RESID 116 (Y): CB 38.351 38.351 38.692 -0.341 RESID 116 (Y): H 8.421 8.421 8.454 -0.033 RESID 117 (F): N 118.351 118.351 120.907 -2.556 RESID 117 (F): HA 3.801 3.801 4.056 -0.255 RESID 117 (F): CA 62.315 62.315 61.749 0.566 RESID 117 (F): CB 38.226 38.226 38.853 -0.627 RESID 117 (F): H 8.552 8.552 8.644 -0.092 RESID 118 (Y): N 114.815 114.815 117.849 -3.034 RESID 118 (Y): HA 4.041 4.041 3.887 0.154 RESID 118 (Y): CA 61.353 61.353 62.320 -0.967 RESID 118 (Y): CB 36.770 36.770 37.825 -1.055 RESID 118 (Y): H 7.819 7.819 8.706 -0.887 RESID 119 (C): N 120.627 120.627 119.172 1.455 RESID 119 (C): HA 4.094 4.094 3.995 0.099 RESID 119 (C): CA 62.453 62.453 64.504 -2.051 RESID 119 (C): CB 25.998 25.998 26.821 -0.823 RESID 119 (C): H 8.122 8.122 8.238 -0.116 RESID 120 (I): N 119.206 119.206 120.913 -1.707 RESID 120 (I): HA 3.726 3.726 3.470 0.257 RESID 120 (I): CA 63.327 63.327 65.354 -2.027 RESID 120 (I): CB 36.492 36.492 37.282 -0.790 RESID 120 (I): H 8.171 8.171 8.077 0.094 RESID 121 (K): N 121.531 121.531 120.099 1.432 RESID 121 (K): HA 3.726 3.726 4.021 -0.295 RESID 121 (K): CA 56.852 56.852 58.824 -1.972 RESID 121 (K): CB 31.927 31.927 31.878 0.049 RESID 121 (K): H 7.938 7.938 7.580 0.358 RESID 122 (A): N 117.855 117.855 119.500 -1.645 RESID 122 (A): HA 4.048 4.048 4.136 -0.088 RESID 122 (A): CA 53.574 53.574 54.405 -0.831 RESID 122 (A): CB 18.026 18.026 18.795 -0.769 RESID 122 (A): H 7.170 7.170 7.706 -0.536 RESID 123 (K): N 116.107 116.107 115.782 0.325 RESID 123 (K): HA 4.231 4.231 4.253 -0.022 RESID 123 (K): CA 57.413 57.413 57.999 -0.586 RESID 123 (K): CB 33.662 33.662 33.608 0.054 RESID 123 (K): H 7.107 7.107 7.300 -0.193 RESID 124 (T): N 113.283 113.283 116.799 -3.516 RESID 124 (T): HA 4.622 4.622 4.791 -0.169 RESID 124 (T): CA 57.443 57.443 59.617 -2.174 RESID 124 (T): CB 69.312 69.312 69.324 -0.012 RESID 124 (T): H 8.475 8.475 8.119 0.356 RESID 125 (P): HA 4.612 4.612 4.171 0.441 RESID 125 (P): CA 64.175 64.175 64.698 -0.523 RESID 125 (P): CB 31.958 31.958 32.017 -0.060 RESID 126 (D): N 115.073 115.073 115.574 -0.501 RESID 126 (D): HA 4.401 4.401 4.457 -0.056 RESID 126 (D): CA 53.385 53.385 55.438 -2.053 RESID 126 (D): CB 39.485 39.485 40.918 -1.433 RESID 126 (D): H 8.228 8.228 8.367 -0.139 RESID 127 (V): N 120.369 120.369 118.977 1.392 RESID 127 (V): HA 3.456 3.456 3.837 -0.381 RESID 127 (V): CA 64.922 64.922 63.199 1.723 RESID 127 (V): CB 31.670 31.670 31.137 0.533 RESID 127 (V): H 7.533 7.533 7.323 0.210 RESID 128 (E): N 124.563 124.563 128.322 -3.759 RESID 128 (E): HA 4.396 4.396 4.456 -0.060 RESID 128 (E): CA 55.677 55.677 57.522 -1.845 RESID 128 (E): CB 33.491 33.491 31.197 2.294 RESID 128 (E): H 8.394 8.394 8.470 -0.076 RESID 129 (A): N 120.240 120.240 121.190 -0.950 RESID 129 (A): HA 4.746 4.746 4.682 0.064 RESID 129 (A): CA 50.489 50.489 50.587 -0.098 RESID 129 (A): CB 22.559 22.559 22.677 -0.118 RESID 129 (A): H 8.072 8.072 8.457 -0.385 RESID 130 (L): N 121.224 121.224 120.354 0.870 RESID 130 (L): HA 5.239 5.239 5.049 0.190 RESID 130 (L): CA 52.689 52.689 54.332 -1.643 RESID 130 (L): CB 49.147 49.147 46.886 2.261 RESID 130 (L): H 9.174 9.174 8.867 0.307 RESID 131 (A): N 130.500 130.500 128.081 2.419 RESID 131 (A): HA 4.968 4.968 5.016 -0.048 RESID 131 (A): CA 50.489 50.489 50.382 0.107 RESID 131 (A): CB 20.076 20.076 22.678 -2.602 RESID 131 (A): H 9.010 9.010 9.266 -0.256 RESID 132 (V): N 122.575 122.575 124.634 -2.059 RESID 132 (V): HA 4.719 4.719 5.238 -0.519 RESID 132 (V): CA 61.996 61.996 61.457 0.539 RESID 132 (V): CB 31.226 31.226 33.611 -2.385 RESID 132 (V): H 7.451 7.451 8.321 -0.870 RESID 133 (M): N 127.214 127.214 125.659 1.555 RESID 133 (M): HA 5.283 5.283 5.048 0.235 RESID 133 (M): CA 53.187 53.187 54.477 -1.290 RESID 133 (M): CB 37.536 37.536 37.045 0.491 RESID 133 (M): H 9.226 9.226 8.789 0.437 RESID 134 (I): N 119.296 119.296 113.275 6.021 RESID 134 (I): HA 5.301 5.301 4.849 0.452 RESID 134 (I): CA 57.053 57.053 57.393 -0.340 RESID 134 (I): CB 41.972 41.972 40.445 1.527 RESID 134 (I): H 9.242 9.242 8.892 0.350 RESID 135 (P): HA 4.615 4.615 4.489 0.126 RESID 135 (P): CA 63.400 63.400 63.041 0.359 RESID 135 (P): CB 32.401 32.401 31.982 0.419 RESID 136 (K): N 123.856 123.856 124.477 -0.621 RESID 136 (K): HA 3.872 3.872 3.927 -0.055 RESID 136 (K): CA 59.501 59.501 59.081 0.420 RESID 136 (K): CB 32.343 32.343 31.711 0.632 RESID 136 (K): H 8.483 8.483 8.662 -0.179 RESID 137 (E): N 116.091 116.091 117.629 -1.538 RESID 137 (E): HA 4.091 4.091 4.147 -0.056 RESID 137 (E): CA 58.346 58.346 58.456 -0.110 RESID 137 (E): CB 28.428 28.428 29.628 -1.200 RESID 137 (E): H 9.133 9.133 8.375 0.758 RESID 138 (K): N 116.786 116.786 115.908 0.878 RESID 138 (K): HA 4.228 4.228 4.186 0.042 RESID 138 (K): CA 54.977 54.977 56.760 -1.783 RESID 138 (K): CB 32.702 32.702 32.880 -0.178 RESID 138 (K): H 7.774 7.774 7.532 0.242 RESID 139 (Y): N 122.480 122.480 124.186 -1.706 RESID 139 (Y): HA 4.613 4.613 4.398 0.215 RESID 139 (Y): CA 55.646 55.646 57.113 -1.467 RESID 139 (Y): CB 40.911 40.911 38.909 2.002 RESID 139 (Y): H 7.655 7.655 7.441 0.214 RESID 140 (P): HA 4.251 4.251 4.195 0.056 RESID 140 (P): CA 63.487 63.487 64.579 -1.092 RESID 140 (P): CB 31.343 31.343 31.991 -0.648 RESID 141 (N): N 116.401 116.401 113.519 2.882 RESID 141 (N): HA 4.789 4.789 4.973 -0.184 RESID 141 (N): CA 51.804 51.804 50.553 1.251 RESID 141 (N): CB 38.580 38.580 38.480 0.100 RESID 141 (N): H 7.696 7.696 8.030 -0.334 RESID 142 (P): HA 4.425 4.425 4.640 -0.215 RESID 142 (P): CA 63.300 63.300 62.999 0.301 RESID 142 (P): CB 31.635 31.635 32.260 -0.625 RESID 143 (S): H 8.316 8.316 8.540 -0.224 RESID 145 (D): HA 4.620 4.620 4.348 0.272 RESID 145 (D): CA 54.520 54.520 54.416 0.104 RESID 145 (D): CB 40.700 40.700 41.750 -1.050 RESID 145 (D): H 8.356 8.356 7.860 0.496 RESID 146 (F): HA 4.624 4.624 4.307 0.317 RESID 146 (F): CA 58.250 58.250 60.016 -1.766 RESID 146 (F): H 8.446 8.446 8.334 0.112 RESID 147 (N): HA 4.710 4.710 4.799 -0.089 RESID 147 (N): CA 53.430 53.430 54.102 -0.672 RESID 147 (N): CB 38.660 38.660 39.618 -0.959 RESID 147 (N): H 8.396 8.396 8.186 0.210 RESID 148 (G): CA 45.355 45.355 45.096 0.259 RESID 148 (G): H 9.112 9.112 8.336 0.776 RESID 149 (L): N 121.919 121.919 121.454 0.465 RESID 149 (L): HA 4.948 4.948 4.309 0.639 RESID 149 (L): CA 53.188 53.188 55.394 -2.205 RESID 149 (L): CB 45.563 45.563 42.678 2.885 RESID 149 (L): H 7.665 7.665 8.189 -0.524 RESID 150 (V): N 121.919 121.919 120.447 1.472 RESID 150 (V): HA 4.591 4.591 4.468 0.123 RESID 150 (V): CA 58.216 58.216 58.103 0.113 RESID 150 (V): CB 34.491 34.491 32.990 1.501 RESID 150 (V): H 9.516 9.516 8.438 1.078 RESID 151 (P): HA 4.769 4.769 4.632 0.137 RESID 151 (P): CA 63.308 63.308 62.179 1.129 RESID 151 (P): CB 31.701 31.701 32.545 -0.844 RESID 152 (A): N 123.469 123.469 124.071 -0.602 RESID 152 (A): HA 4.302 4.302 4.721 -0.419 RESID 152 (A): CA 52.261 52.261 51.488 0.773 RESID 152 (A): CB 20.082 20.082 21.390 -1.308 RESID 152 (A): H 8.450 8.450 7.966 0.484 RESID 153 (G): N 102.053 102.053 106.254 -4.201 RESID 153 (G): CA 45.349 45.349 44.847 0.502 RESID 153 (G): H 8.112 8.112 7.714 0.398 RESID 154 (I): N 116.269 116.269 116.434 -0.165 RESID 154 (I): HA 4.979 4.979 4.818 0.161 RESID 154 (I): CA 59.505 59.505 59.549 -0.044 RESID 154 (I): CB 41.582 41.582 41.496 0.086 RESID 154 (I): H 6.960 6.960 7.837 -0.877 RESID 155 (N): N 122.369 122.369 118.388 3.981 RESID 155 (N): HA 5.460 5.460 5.052 0.408 RESID 155 (N): CA 51.908 51.908 52.304 -0.396 RESID 155 (N): CB 42.687 42.687 42.628 0.059 RESID 155 (N): H 8.647 8.647 8.797 -0.150 RESID 156 (V): N 121.209 121.209 121.191 0.018 RESID 156 (V): HA 4.619 4.619 4.500 0.119 RESID 156 (V): CA 61.320 61.320 60.409 0.911 RESID 156 (V): CB 32.484 32.484 33.447 -0.963 RESID 156 (V): H 9.138 9.138 8.967 0.171 RESID 157 (V): N 123.122 123.122 119.382 3.740 RESID 157 (V): HA 4.352 4.352 4.480 -0.128 RESID 157 (V): CA 59.461 59.461 59.156 0.305 RESID 157 (V): CB 34.948 34.948 35.012 -0.064 RESID 157 (V): H 8.307 8.307 8.353 -0.046 RESID 158 (S): N 117.209 117.209 117.597 -0.388 RESID 158 (S): HA 4.634 4.634 4.793 -0.159 RESID 158 (S): CA 58.404 58.404 54.750 3.654 RESID 158 (S): CB 62.493 62.493 64.551 -2.058 RESID 158 (S): H 8.989 8.989 8.679 0.310 RESID 159 (P): HA 4.665 4.665 4.485 0.180 RESID 159 (P): CA 61.827 61.827 63.224 -1.397 RESID 159 (P): CB 27.797 27.797 30.412 -2.615 RESID 160 (K): N 123.495 123.495 121.630 1.865 RESID 160 (K): HA 4.381 4.381 4.144 0.237 RESID 160 (K): CA 54.045 54.045 56.025 -1.980 RESID 160 (K): CB 34.517 34.517 33.568 0.949 RESID 160 (K): H 8.182 8.182 7.764 0.418 RESID 161 (H): HA 4.574 4.574 4.737 -0.163 RESID 161 (H): CA 55.931 55.931 57.139 -1.208 RESID 161 (H): CB 30.982 30.982 30.717 0.265 RESID 161 (H): H 8.276 8.276 8.417 -0.141 RESID 162 (G): CA 45.330 45.330 44.606 0.724 RESID 162 (G): H 8.366 8.366 8.353 0.013 RESID 163 (Y): HA 4.166 4.166 4.107 0.059 RESID 163 (Y): CA 59.090 59.090 58.666 0.423 RESID 163 (Y): CB 38.282 38.282 38.337 -0.055 RESID 163 (Y): H 8.396 8.396 7.648 0.748 RESID 164 (Q): N 125.333 125.333 117.476 7.857 RESID 164 (Q): HA 4.390 4.390 4.690 -0.300 RESID 164 (Q): CA 53.771 53.771 54.260 -0.488 RESID 164 (Q): CB 30.506 30.506 31.928 -1.422 RESID 164 (Q): H 7.442 7.442 8.297 -0.855 RESID 165 (K): N 124.316 124.316 121.550 2.766 RESID 165 (K): HA 4.068 4.068 4.166 -0.098 RESID 165 (K): CA 57.149 57.149 57.139 0.010 RESID 165 (K): CB 31.809 31.809 33.223 -1.414 RESID 165 (K): H 8.743 8.743 8.883 -0.140 RESID 166 (E): N 130.650 130.650 127.322 3.328 RESID 166 (E): HA 4.984 4.984 4.676 0.308 RESID 166 (E): CA 54.657 54.657 54.760 -0.103 RESID 166 (E): CB 33.976 33.976 32.314 1.662 RESID 166 (E): H 8.373 8.373 8.703 -0.330 RESID 167 (E): N 125.631 125.631 125.618 0.013 RESID 167 (E): HA 4.721 4.721 4.621 0.100 RESID 167 (E): CA 54.138 54.138 54.246 -0.108 RESID 167 (E): CB 32.866 32.866 32.201 0.665 RESID 167 (E): H 8.147 8.147 8.692 -0.545 RESID 168 (I): N 119.469 119.469 121.260 -1.791 RESID 168 (I): HA 5.014 5.014 5.089 -0.075 RESID 168 (I): CA 59.756 59.756 59.357 0.399 RESID 168 (I): CB 40.697 40.697 39.214 1.483 RESID 168 (I): H 8.701 8.701 8.433 0.268 RESID 169 (M): N 126.600 126.600 127.793 -1.193 RESID 169 (M): HA 4.477 4.477 4.793 -0.316 RESID 169 (M): CA 53.990 53.990 53.368 0.622 RESID 169 (M): CB 35.624 35.624 36.771 -1.147 RESID 169 (M): H 8.572 8.572 9.117 -0.545 RESID 170 (V): N 127.817 127.817 125.608 2.209 RESID 170 (V): HA 4.669 4.669 4.720 -0.051 RESID 170 (V): CA 61.385 61.385 60.673 0.712 RESID 170 (V): CB 32.155 32.155 33.531 -1.376 RESID 170 (V): H 8.467 8.467 8.253 0.214 RESID 171 (I): N 123.817 123.817 123.009 0.808 RESID 171 (I): HA 4.530 4.530 4.587 -0.057 RESID 171 (I): CA 59.261 59.261 58.828 0.433 RESID 171 (I): CB 40.834 40.834 40.575 0.259 RESID 171 (I): H 8.670 8.670 7.917 0.753 RESID 172 (D): N 121.727 121.727 119.556 2.171 RESID 172 (D): HA 4.706 4.706 4.728 -0.022 RESID 172 (D): CA 52.445 52.445 54.459 -2.014 RESID 172 (D): CB 40.420 40.420 41.150 -0.730 RESID 172 (D): H 8.338 8.338 8.463 -0.125 RESID 173 (E): N 117.527 117.527 118.644 -1.117 RESID 173 (E): HA 4.426 4.426 4.402 0.024 RESID 173 (E): CA 54.088 54.088 55.236 -1.148 RESID 173 (E): CB 33.002 33.002 30.174 2.828 RESID 173 (E): H 7.064 7.064 8.043 -0.979 RESID 174 (L): N 120.885 120.885 122.914 -2.029 RESID 174 (L): HA 4.222 4.222 4.414 -0.192 RESID 174 (L): CA 54.938 54.938 53.910 1.028 RESID 174 (L): CB 41.212 41.212 42.920 -1.708 RESID 174 (L): H 8.381 8.381 8.236 0.145 RESID 175 (I): N 126.439 126.439 117.420 9.019 RESID 175 (I): HA 4.455 4.455 4.209 0.246 RESID 175 (I): CA 60.295 60.295 59.105 1.190 RESID 175 (I): CB 40.030 40.030 39.579 0.451 RESID 175 (I): H 6.744 6.744 7.955 -1.211 RESID 176 (F): HA 4.624 4.624 4.604 0.020 RESID 176 (F): CA 58.250 58.250 57.048 1.202 RESID 176 (F): H 8.446 8.446 8.917 -0.471 RESID 177 (N): HA 4.710 4.710 5.491 -0.781 RESID 177 (N): CA 53.430 53.430 51.483 1.947 RESID 177 (N): CB 38.660 38.660 39.425 -0.765 RESID 177 (N): H 8.396 8.396 8.506 -0.110 RESID 178 (I): HA 3.921 3.921 4.295 -0.374 RESID 178 (I): H 8.286 8.286 8.044 0.242 RESID 179 (N): HA 4.826 4.826 5.085 -0.259 RESID 179 (N): CA 53.430 53.430 52.846 0.584 RESID 179 (N): CB 41.458 41.458 41.791 -0.333 RESID 179 (N): H 8.552 8.552 9.109 -0.557 RESID 180 (T): N 109.911 109.911 112.069 -2.158 RESID 180 (T): HA 4.763 4.763 4.735 0.028 RESID 180 (T): CA 59.450 59.450 59.908 -0.458 RESID 180 (T): CB 73.234 73.234 71.615 1.619 RESID 180 (T): H 8.459 8.459 8.039 0.420 RESID 181 (K): N 126.333 126.333 120.678 5.655 RESID 181 (K): HA 3.870 3.870 4.028 -0.158 RESID 181 (K): CA 59.578 59.578 59.934 -0.356 RESID 181 (K): CB 32.397 32.397 32.195 0.202 RESID 181 (K): H 9.532 9.532 8.695 0.837 RESID 182 (D): HA 4.624 4.624 4.367 0.257 RESID 182 (D): CA 57.144 57.144 57.434 -0.290 RESID 182 (D): CB 41.776 41.776 40.542 1.234 RESID 182 (D): H 8.445 8.445 8.437 0.008 RESID 183 (D): N 121.015 121.015 120.013 1.002 RESID 183 (D): HA 4.549 4.549 4.407 0.142 RESID 183 (D): CA 56.970 56.970 57.230 -0.260 RESID 183 (D): CB 41.745 41.745 40.668 1.077 RESID 183 (D): H 7.791 7.791 7.665 0.126 RESID 184 (L): N 119.693 119.693 120.508 -0.815 RESID 184 (L): HA 3.958 3.958 3.892 0.066 RESID 184 (L): CA 57.895 57.895 58.063 -0.168 RESID 184 (L): CB 41.418 41.418 41.660 -0.242 RESID 184 (L): H 7.540 7.540 7.613 -0.073 RESID 185 (K): N 118.302 118.302 118.429 -0.127 RESID 185 (K): HA 4.095 4.095 3.893 0.202 RESID 185 (K): CA 58.644 58.644 59.754 -1.110 RESID 185 (K): CB 31.609 31.609 32.298 -0.689 RESID 185 (K): H 7.488 7.488 7.881 -0.393 RESID 186 (L): N 120.756 120.756 120.777 -0.021 RESID 186 (L): HA 4.065 4.065 4.004 0.061 RESID 186 (L): CA 57.496 57.496 57.856 -0.360 RESID 186 (L): CB 41.197 41.197 41.683 -0.486 RESID 186 (L): H 7.462 7.462 7.960 -0.498 RESID 187 (A): N 119.852 119.852 119.931 -0.079 RESID 187 (A): HA 3.778 3.778 3.717 0.061 RESID 187 (A): CA 54.941 54.941 55.146 -0.205 RESID 187 (A): CB 19.228 19.228 18.305 0.923 RESID 187 (A): H 8.406 8.406 8.305 0.101 RESID 188 (E): N 115.977 115.977 119.270 -3.293 RESID 188 (E): HA 3.721 3.721 4.125 -0.404 RESID 188 (E): CA 59.852 59.852 58.717 1.135 RESID 188 (E): CB 29.545 29.545 28.929 0.616 RESID 188 (E): H 7.961 7.961 8.275 -0.314 RESID 189 (M): N 116.365 116.365 118.770 -2.405 RESID 189 (M): HA 4.070 4.070 4.133 -0.063 RESID 189 (M): CA 58.132 58.132 59.379 -1.247 RESID 189 (M): CB 32.095 32.095 32.531 -0.436 RESID 189 (M): H 7.425 7.425 8.282 -0.857 RESID 190 (L): N 119.569 119.569 117.479 2.090 RESID 190 (L): HA 3.976 3.976 4.216 -0.240 RESID 190 (L): CA 57.053 57.053 57.535 -0.482 RESID 190 (L): CB 42.070 42.070 40.698 1.372 RESID 190 (L): H 7.997 7.997 7.279 0.718 RESID 191 (L): N 119.445 119.445 121.005 -1.560 RESID 191 (L): HA 4.097 4.097 3.829 0.268 RESID 191 (L): CA 56.930 56.930 58.228 -1.298 RESID 191 (L): CB 41.898 41.898 41.281 0.617 RESID 191 (L): H 8.042 8.042 7.893 0.149 RESID 192 (K): N 118.873 118.873 117.847 1.026 RESID 192 (K): HA 4.211 4.211 3.998 0.213 RESID 192 (K): CA 58.631 58.631 59.378 -0.747 RESID 192 (K): CB 32.149 32.149 32.189 -0.040 RESID 192 (K): H 7.810 7.810 7.559 0.251 RESID 193 (K): HA 4.191 4.191 4.053 0.138 RESID 193 (K): CA 57.242 57.242 59.037 -1.795 RESID 193 (K): CB 32.283 32.283 32.463 -0.180 RESID 193 (K): H 8.189 8.189 7.450 0.739 RESID 194 (D): N 119.336 119.336 117.431 1.905 RESID 194 (D): HA 4.647 4.647 4.509 0.138 RESID 194 (D): CA 54.426 54.426 56.075 -1.649 RESID 194 (D): CB 41.215 41.215 40.953 0.262 RESID 194 (D): H 7.893 7.893 8.159 -0.266 RESID 195 (G): N 108.357 108.357 108.248 0.109 RESID 195 (G): CA 45.373 45.373 46.342 -0.969 RESID 195 (G): H 8.015 8.015 7.792 0.223 N HA C CA CB H RESID 3 (A): -4.179 1.042 ----- -0.737 3.118 -0.070 RESID 4 (L): -3.015 -0.012 ----- -0.816 1.685 0.792 RESID 5 (I): -2.529 0.436 ----- -1.107 -1.186 0.138 RESID 6 (M): -2.098 -0.300 ----- -0.522 -0.322 -0.259 RESID 7 (A): 4.648 -0.109 ----- 0.417 -1.363 -0.144 RESID 8 (G): -6.796 ----- ----- 0.392 ----- -0.654 RESID 20 (P): ----- -0.040 ----- 0.806 0.384 ----- RESID 21 (L): -7.433 0.239 ----- -1.894 -0.278 -0.391 RESID 22 (I): 1.020 -0.277 ----- 0.868 0.216 0.244 RESID 23 (K): -3.518 -0.010 ----- 0.694 -1.280 -0.273 RESID 24 (L): -0.209 -0.028 ----- -0.634 0.483 1.356 RESID 25 (C): ----- -0.057 ----- -1.997 -0.426 -0.697 RESID 26 (G): ----- ----- ----- -0.170 ----- -0.131 RESID 27 (R): 0.218 0.168 ----- -0.633 -0.823 -0.321 RESID 28 (C): 3.621 0.110 ----- 0.346 -0.012 -0.256 RESID 29 (L): 0.009 0.373 ----- 0.494 -0.953 0.256 RESID 30 (I): -5.427 0.542 ----- -1.283 0.181 0.907 RESID 31 (D): 2.892 -0.323 ----- 0.041 -0.879 0.058 RESID 32 (Y): -2.164 -0.248 ----- 1.552 -1.349 0.023 RESID 33 (V): 3.308 0.199 ----- -0.785 1.243 -0.360 RESID 34 (V): -2.864 -0.451 ----- 0.607 1.319 -0.402 RESID 35 (S): -5.302 -0.048 ----- -0.083 -0.191 -0.991 RESID 36 (P): ----- -0.052 ----- -0.195 -1.127 ----- RESID 37 (L): -1.134 -0.208 ----- 0.152 0.018 -0.566 RESID 38 (L): 2.473 0.035 ----- -0.571 -0.023 -0.235 RESID 39 (K): 0.243 0.253 ----- -1.265 0.112 -0.740 RESID 40 (S): 0.352 0.265 ----- 0.529 0.714 -0.140 RESID 41 (K): -4.002 0.281 ----- -1.288 -0.001 0.560 RESID 42 (V): 2.219 0.172 ----- -1.145 -0.253 0.576 RESID 43 (N): -3.596 0.225 ----- -0.305 -1.532 -0.273 RESID 44 (N): 0.587 -0.094 ----- -0.268 -0.918 -0.356 RESID 45 (I): 0.170 -0.223 ----- 1.651 2.707 -0.347 RESID 46 (F): -0.405 0.013 ----- -0.915 0.283 -0.083 RESID 47 (I): -3.728 -0.138 ----- 0.205 -0.005 -0.056 RESID 48 (A): -1.628 0.236 ----- -0.395 -0.668 -0.277 RESID 49 (T): -2.567 -1.183 ----- 0.496 -1.918 -0.454 RESID 50 (S): 0.941 0.029 ----- 1.885 2.282 0.200 RESID 51 (P): ----- 0.113 ----- -1.157 -0.461 ----- RESID 52 (N): -0.492 -0.055 ----- -0.700 0.536 -0.455 RESID 53 (T): 0.254 0.035 ----- -1.067 0.179 0.100 RESID 54 (P): ----- -0.483 ----- 2.963 -0.570 ----- RESID 55 (K): 2.978 -0.488 ----- 0.989 -4.614 2.917 RESID 56 (T): 6.837 -0.183 ----- 1.438 -0.914 1.675 RESID 57 (K): 0.420 -0.328 ----- 0.271 -0.961 -0.245 RESID 58 (E): -1.071 -0.069 ----- -0.192 1.043 -1.208 RESID 59 (Y): -0.963 0.100 ----- -0.262 -0.056 0.659 RESID 60 (I): -0.263 0.226 ----- -2.446 -1.741 -0.081 RESID 61 (N): -2.342 0.045 ----- -1.288 -0.166 -0.613 RESID 62 (S): -2.417 0.160 ----- -1.121 0.679 -0.023 RESID 63 (A): -1.331 0.117 ----- -0.083 0.167 0.976 RESID 64 (Y): -1.630 0.096 ----- 1.107 -0.531 -0.217 RESID 65 (K): -1.017 -0.310 ----- 0.332 -0.114 -0.737 RESID 66 (D): -3.140 -0.119 ----- 1.034 -0.536 0.104 RESID 67 (Y): 0.134 0.329 ----- -1.236 -1.008 -0.064 RESID 68 (K): ----- -0.062 ----- -0.800 -0.935 -0.570 RESID 69 (N): -2.619 -0.108 ----- -0.274 -1.953 0.464 RESID 70 (I): -1.630 0.390 ----- -0.475 -0.880 -0.451 RESID 71 (V): 0.627 0.012 ----- -0.083 -0.381 -0.645 RESID 72 (V): -0.654 0.142 ----- 0.956 -1.369 0.245 RESID 73 (I): 0.832 -0.308 ----- 0.297 -0.666 -0.205 RESID 74 (D): -1.466 -0.569 ----- 0.198 -0.915 -0.364 RESID 75 (T): -2.352 0.090 ----- -0.538 2.154 0.047 RESID 76 (S): -2.487 -0.090 ----- 0.753 -0.009 1.345 RESID 77 (G): 0.142 ----- ----- -0.337 ----- 0.168 RESID 78 (K): -2.977 -0.014 ----- -0.648 -0.071 0.546 RESID 79 (G): -0.020 ----- ----- 0.351 ----- -0.901 RESID 80 (Y): ----- -0.114 ----- -0.227 -0.727 -0.374 RESID 81 (I): -0.617 0.047 ----- -2.443 -0.626 -0.226 RESID 82 (E): 2.115 0.031 ----- 0.721 -0.519 0.552 RESID 83 (D): -0.344 -0.002 ----- 0.169 -1.458 0.241 RESID 84 (L): 1.325 -0.216 ----- 0.732 0.484 0.346 RESID 85 (N): -1.420 0.127 ----- -0.732 0.009 -0.236 RESID 86 (E): -1.754 0.231 ----- -0.215 1.023 -0.140 RESID 87 (C): -1.882 0.248 ----- -3.418 1.308 -0.624 RESID 88 (I): -0.745 -0.502 ----- 1.481 1.341 -0.904 RESID 89 (G): -5.489 ----- ----- -1.332 ----- 0.263 RESID 90 (Y): -0.047 -0.437 ----- 0.168 -1.383 0.282 RESID 91 (F): 0.711 -0.058 ----- -0.070 1.185 0.124 RESID 92 (S): ----- -0.050 ----- ----- ----- -0.149 RESID 93 (E): 1.629 0.128 ----- 0.641 -1.198 0.124 RESID 94 (P): ----- 0.146 ----- 1.026 -1.076 ----- RESID 95 (F): 3.868 0.167 ----- -0.882 1.213 0.345 RESID 96 (L): -0.265 -0.285 ----- 0.162 0.575 -0.797 RESID 97 (V): 0.195 0.605 ----- 0.789 0.112 0.249 RESID 98 (V): 1.966 0.234 ----- -0.348 0.603 1.087 RESID 99 (S): 2.523 -0.232 ----- 2.004 -0.305 -1.133 RESID 100 (S): -10.518 -0.318 ----- -1.515 0.696 -1.387 RESID 101 (D): -3.349 -0.081 ----- -1.476 -0.163 -0.231 RESID 102 (L): -4.515 -0.160 ----- -0.424 2.475 -0.984 RESID 103 (I): ----- -0.209 ----- ----- ----- -0.176 RESID 104 (N): ----- -0.251 ----- 0.603 -1.830 -0.524 RESID 105 (L): ----- 0.706 ----- -1.920 6.316 -0.322 RESID 106 (K): ----- 0.217 ----- -1.649 0.456 0.889 RESID 107 (S): 3.747 -0.206 ----- -3.053 ----- 0.085 RESID 108 (K): -0.335 -0.318 ----- 0.871 -0.028 -1.334 RESID 109 (I): -3.018 0.100 ----- -2.116 0.049 -0.624 RESID 110 (I): -0.191 -0.085 ----- -1.341 -0.227 -0.716 RESID 111 (N): -0.749 -0.221 ----- -0.967 -1.691 0.575 RESID 112 (S): -2.347 -0.000 ----- -0.273 -0.208 -0.376 RESID 113 (I): 3.317 -0.277 ----- 1.285 1.523 -0.728 RESID 114 (V): -1.556 -0.627 ----- 0.434 1.425 -0.179 RESID 115 (D): -5.374 0.022 ----- -0.744 -0.882 -0.183 RESID 116 (Y): 0.605 -0.071 ----- -0.647 -0.341 -0.033 RESID 117 (F): -2.556 -0.255 ----- 0.566 -0.627 -0.092 RESID 118 (Y): -3.034 0.154 ----- -0.967 -1.055 -0.887 RESID 119 (C): 1.455 0.099 ----- -2.051 -0.823 -0.116 RESID 120 (I): -1.707 0.257 ----- -2.027 -0.790 0.094 RESID 121 (K): 1.432 -0.295 ----- -1.972 0.049 0.358 RESID 122 (A): -1.645 -0.088 ----- -0.831 -0.769 -0.536 RESID 123 (K): 0.325 -0.022 ----- -0.586 0.054 -0.193 RESID 124 (T): -3.516 -0.169 ----- -2.174 -0.012 0.356 RESID 125 (P): ----- 0.441 ----- -0.523 -0.060 ----- RESID 126 (D): -0.501 -0.056 ----- -2.053 -1.433 -0.139 RESID 127 (V): 1.392 -0.381 ----- 1.723 0.533 0.210 RESID 128 (E): -3.759 -0.060 ----- -1.845 2.294 -0.076 RESID 129 (A): -0.950 0.064 ----- -0.098 -0.118 -0.385 RESID 130 (L): 0.870 0.190 ----- -1.643 2.261 0.307 RESID 131 (A): 2.419 -0.048 ----- 0.107 -2.602 -0.256 RESID 132 (V): -2.059 -0.519 ----- 0.539 -2.385 -0.870 RESID 133 (M): 1.555 0.235 ----- -1.290 0.491 0.437 RESID 134 (I): 6.021 0.452 ----- -0.340 1.527 0.350 RESID 135 (P): ----- 0.126 ----- 0.359 0.419 ----- RESID 136 (K): -0.621 -0.055 ----- 0.420 0.632 -0.179 RESID 137 (E): -1.538 -0.056 ----- -0.110 -1.200 0.758 RESID 138 (K): 0.878 0.042 ----- -1.783 -0.178 0.242 RESID 139 (Y): -1.706 0.215 ----- -1.467 2.002 0.214 RESID 140 (P): ----- 0.056 ----- -1.092 -0.648 ----- RESID 141 (N): 2.882 -0.184 ----- 1.251 0.100 -0.334 RESID 142 (P): ----- -0.215 ----- 0.301 -0.625 ----- RESID 143 (S): ----- ----- ----- ----- ----- -0.224 RESID 145 (D): ----- 0.272 ----- 0.104 -1.050 0.496 RESID 146 (F): ----- 0.317 ----- -1.766 ----- 0.112 RESID 147 (N): ----- -0.089 ----- -0.672 -0.959 0.210 RESID 148 (G): ----- ----- ----- 0.259 ----- 0.776 RESID 149 (L): 0.465 0.639 ----- -2.205 2.885 -0.524 RESID 150 (V): 1.472 0.123 ----- 0.113 1.501 1.078 RESID 151 (P): ----- 0.137 ----- 1.129 -0.844 ----- RESID 152 (A): -0.602 -0.419 ----- 0.773 -1.308 0.484 RESID 153 (G): -4.201 ----- ----- 0.502 ----- 0.398 RESID 154 (I): -0.165 0.161 ----- -0.044 0.086 -0.877 RESID 155 (N): 3.981 0.408 ----- -0.396 0.059 -0.150 RESID 156 (V): 0.018 0.119 ----- 0.911 -0.963 0.171 RESID 157 (V): 3.740 -0.128 ----- 0.305 -0.064 -0.046 RESID 158 (S): -0.388 -0.159 ----- 3.654 -2.058 0.310 RESID 159 (P): ----- 0.180 ----- -1.397 -2.615 ----- RESID 160 (K): 1.865 0.237 ----- -1.980 0.949 0.418 RESID 161 (H): ----- -0.163 ----- -1.208 0.265 -0.141 RESID 162 (G): ----- ----- ----- 0.724 ----- 0.013 RESID 163 (Y): ----- 0.059 ----- 0.423 -0.055 0.748 RESID 164 (Q): 7.857 -0.300 ----- -0.488 -1.422 -0.855 RESID 165 (K): 2.766 -0.098 ----- 0.010 -1.414 -0.140 RESID 166 (E): 3.328 0.308 ----- -0.103 1.662 -0.330 RESID 167 (E): 0.013 0.100 ----- -0.108 0.665 -0.545 RESID 168 (I): -1.791 -0.075 ----- 0.399 1.483 0.268 RESID 169 (M): -1.193 -0.316 ----- 0.622 -1.147 -0.545 RESID 170 (V): 2.209 -0.051 ----- 0.712 -1.376 0.214 RESID 171 (I): 0.808 -0.057 ----- 0.433 0.259 0.753 RESID 172 (D): 2.171 -0.022 ----- -2.014 -0.730 -0.125 RESID 173 (E): -1.117 0.024 ----- -1.148 2.828 -0.979 RESID 174 (L): -2.029 -0.192 ----- 1.028 -1.708 0.145 RESID 175 (I): 9.019 0.246 ----- 1.190 0.451 -1.211 RESID 176 (F): ----- 0.020 ----- 1.202 ----- -0.471 RESID 177 (N): ----- -0.781 ----- 1.947 -0.765 -0.110 RESID 178 (I): ----- -0.374 ----- ----- ----- 0.242 RESID 179 (N): ----- -0.259 ----- 0.584 -0.333 -0.557 RESID 180 (T): -2.158 0.028 ----- -0.458 1.619 0.420 RESID 181 (K): 5.655 -0.158 ----- -0.356 0.202 0.837 RESID 182 (D): ----- 0.257 ----- -0.290 1.234 0.008 RESID 183 (D): 1.002 0.142 ----- -0.260 1.077 0.126 RESID 184 (L): -0.815 0.066 ----- -0.168 -0.242 -0.073 RESID 185 (K): -0.127 0.202 ----- -1.110 -0.689 -0.393 RESID 186 (L): -0.021 0.061 ----- -0.360 -0.486 -0.498 RESID 187 (A): -0.079 0.061 ----- -0.205 0.923 0.101 RESID 188 (E): -3.293 -0.404 ----- 1.135 0.616 -0.314 RESID 189 (M): -2.405 -0.063 ----- -1.247 -0.436 -0.857 RESID 190 (L): 2.090 -0.240 ----- -0.482 1.372 0.718 RESID 191 (L): -1.560 0.268 ----- -1.298 0.617 0.149 RESID 192 (K): 1.026 0.213 ----- -0.747 -0.040 0.251 RESID 193 (K): ----- 0.138 ----- -1.795 -0.180 0.739 RESID 194 (D): 1.905 0.138 ----- -1.649 0.262 -0.266 RESID 195 (G): 0.109 ----- ----- -0.969 ----- 0.223 DATA CS_STAT_INFO N RMS: 2.846 ppm Count: 148 Average Difference: 0.329 +/- 2.836 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 190 Average Difference: 0.011 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 178 Average Difference: 0.261 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 166 Average Difference: 0.063 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 171 Average Difference: 0.044 +/- 0.590 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 123.731 5.645 RESID 2 (D): HA 5.596 5.596 5.376 0.220 RESID 2 (D): CA 53.836 53.836 53.797 0.039 RESID 2 (D): CB 43.829 43.829 43.665 0.164 RESID 2 (D): H 9.699 9.699 8.386 1.313 RESID 3 (A): N 118.044 118.044 121.358 -3.314 RESID 3 (A): HA 5.754 5.754 4.794 0.960 RESID 3 (A): CA 49.866 49.866 50.687 -0.821 RESID 3 (A): CB 24.963 24.963 22.063 2.900 RESID 3 (A): H 8.944 8.944 9.024 -0.080 RESID 4 (L): N 123.662 123.662 125.966 -2.304 RESID 4 (L): HA 5.504 5.504 5.630 -0.126 RESID 4 (L): CA 52.626 52.626 53.389 -0.763 RESID 4 (L): CB 45.856 45.856 45.329 0.527 RESID 4 (L): H 9.674 9.674 8.862 0.812 RESID 5 (I): N 124.004 124.004 126.113 -2.109 RESID 5 (I): HA 4.879 4.879 4.454 0.425 RESID 5 (I): CA 59.366 59.366 60.273 -0.906 RESID 5 (I): CB 38.715 38.715 39.196 -0.481 RESID 5 (I): H 9.470 9.470 9.170 0.300 RESID 6 (M): N 126.181 126.181 129.362 -3.181 RESID 6 (M): HA 4.594 4.594 4.841 -0.247 RESID 6 (M): CA 54.699 54.699 55.334 -0.635 RESID 6 (M): CB 32.126 32.126 33.064 -0.938 RESID 6 (M): H 8.631 8.631 8.759 -0.128 RESID 7 (A): N 130.960 130.960 128.962 1.998 RESID 7 (A): HA 4.756 4.756 4.894 -0.138 RESID 7 (A): CA 51.103 51.103 50.811 0.292 RESID 7 (A): CB 19.036 19.036 19.965 -0.929 RESID 7 (A): H 8.401 8.401 8.871 -0.470 RESID 8 (G): N 104.612 104.612 110.206 -5.594 RESID 8 (G): CA 45.373 45.373 45.166 0.207 RESID 8 (G): H 8.134 8.134 8.016 0.118 RESID 20 (P): HA 4.249 4.249 4.341 -0.092 RESID 20 (P): CA 65.266 65.266 65.096 0.170 RESID 20 (P): CB 32.111 32.111 31.857 0.254 RESID 21 (L): N 109.333 109.333 116.573 -7.240 RESID 21 (L): HA 4.285 4.285 4.168 0.117 RESID 21 (L): CA 52.514 52.514 54.059 -1.545 RESID 21 (L): CB 41.059 41.059 41.274 -0.215 RESID 21 (L): H 7.497 7.497 7.529 -0.032 RESID 22 (I): N 122.694 122.694 122.004 0.690 RESID 22 (I): HA 3.625 3.625 3.914 -0.289 RESID 22 (I): CA 62.818 62.818 62.492 0.326 RESID 22 (I): CB 38.046 38.046 36.983 1.063 RESID 22 (I): H 7.550 7.550 7.561 -0.011 RESID 23 (K): N 124.165 124.165 127.767 -3.602 RESID 23 (K): HA 4.634 4.634 4.888 -0.254 RESID 23 (K): CA 55.008 55.008 55.057 -0.049 RESID 23 (K): CB 33.136 33.136 33.720 -0.584 RESID 23 (K): H 7.973 7.973 8.225 -0.252 RESID 24 (L): N 124.041 124.041 126.835 -2.794 RESID 24 (L): HA 4.688 4.688 4.803 -0.115 RESID 24 (L): CA 53.800 53.800 54.900 -1.100 RESID 24 (L): CB 44.599 44.599 45.150 -0.551 RESID 24 (L): H 9.010 9.010 9.145 -0.135 RESID 25 (C): HA 3.989 3.989 4.171 -0.182 RESID 25 (C): CA 59.797 59.797 59.615 0.182 RESID 25 (C): CB 26.086 26.086 25.911 0.175 RESID 25 (C): H 8.445 8.445 9.363 -0.918 RESID 26 (G): CA 45.369 45.369 44.929 0.440 RESID 26 (G): H 8.564 8.564 8.318 0.246 RESID 27 (R): N 119.594 119.594 120.486 -0.892 RESID 27 (R): HA 4.829 4.829 4.701 0.128 RESID 27 (R): CA 53.755 53.755 54.216 -0.461 RESID 27 (R): CB 32.609 32.609 33.304 -0.695 RESID 27 (R): H 7.601 7.601 7.829 -0.228 RESID 28 (C): N 121.233 121.233 119.149 2.084 RESID 28 (C): HA 4.372 4.372 4.755 -0.383 RESID 28 (C): CA 59.667 59.667 59.726 -0.059 RESID 28 (C): CB 27.708 27.708 28.878 -1.170 RESID 28 (C): H 8.541 8.541 8.814 -0.273 RESID 29 (L): N 124.858 124.858 123.242 1.616 RESID 29 (L): HA 4.244 4.244 4.164 0.080 RESID 29 (L): CA 58.820 58.820 58.541 0.279 RESID 29 (L): CB 41.126 41.126 41.730 -0.604 RESID 29 (L): H 8.727 8.727 8.378 0.349 RESID 30 (I): N 113.730 113.730 120.366 -6.636 RESID 30 (I): HA 4.280 4.280 3.698 0.582 RESID 30 (I): CA 63.425 63.425 65.066 -1.641 RESID 30 (I): CB 38.230 38.230 37.949 0.281 RESID 30 (I): H 8.965 8.965 8.590 0.375 RESID 31 (D): N 123.420 123.420 120.190 3.230 RESID 31 (D): HA 4.398 4.398 4.615 -0.217 RESID 31 (D): CA 57.632 57.632 57.713 -0.081 RESID 31 (D): CB 40.161 40.161 40.694 -0.533 RESID 31 (D): H 8.086 8.086 7.856 0.230 RESID 32 (Y): N 116.041 116.041 118.795 -2.754 RESID 32 (Y): HA 4.141 4.141 4.349 -0.208 RESID 32 (Y): CA 61.150 61.150 61.377 -0.227 RESID 32 (Y): CB 36.828 36.828 38.565 -1.736 RESID 32 (Y): H 8.007 8.007 8.004 0.003 RESID 33 (V): N 119.618 119.618 117.179 2.439 RESID 33 (V): HA 4.027 4.027 3.776 0.251 RESID 33 (V): CA 64.307 64.307 65.678 -1.371 RESID 33 (V): CB 33.005 33.005 32.085 0.920 RESID 33 (V): H 7.584 7.584 8.177 -0.593 RESID 34 (V): N 117.527 117.527 120.373 -2.846 RESID 34 (V): HA 3.197 3.197 3.579 -0.382 RESID 34 (V): CA 67.025 67.025 66.904 0.121 RESID 34 (V): CB 31.977 31.977 31.322 0.655 RESID 34 (V): H 8.127 8.127 8.431 -0.304 RESID 35 (S): N 110.295 110.295 116.025 -5.730 RESID 35 (S): HA 4.202 4.202 4.300 -0.098 RESID 35 (S): CA 64.005 64.005 64.145 -0.140 RESID 35 (S): CB 60.590 60.590 60.856 -0.266 RESID 35 (S): H 7.718 7.718 8.315 -0.597 RESID 36 (P): HA 4.292 4.292 4.275 0.017 RESID 36 (P): CA 65.311 65.311 65.880 -0.569 RESID 36 (P): CB 30.416 30.416 31.534 -1.118 RESID 37 (L): N 117.720 117.720 117.366 0.354 RESID 37 (L): HA 3.907 3.907 4.086 -0.179 RESID 37 (L): CA 57.736 57.736 57.507 0.229 RESID 37 (L): CB 41.692 41.692 41.595 0.097 RESID 37 (L): H 6.761 6.761 7.326 -0.565 RESID 38 (L): N 121.961 121.961 121.789 0.172 RESID 38 (L): HA 4.020 4.020 4.073 -0.053 RESID 38 (L): CA 57.149 57.149 58.117 -0.968 RESID 38 (L): CB 42.207 42.207 42.155 0.052 RESID 38 (L): H 8.318 8.318 8.760 -0.442 RESID 39 (K): N 115.820 115.820 115.799 0.021 RESID 39 (K): HA 4.432 4.432 4.296 0.136 RESID 39 (K): CA 55.708 55.708 56.472 -0.764 RESID 39 (K): CB 32.728 32.728 32.727 0.001 RESID 39 (K): H 6.960 6.960 8.030 -1.070 RESID 40 (S): N 117.398 117.398 116.751 0.647 RESID 40 (S): HA 4.702 4.702 4.505 0.197 RESID 40 (S): CA 58.644 58.644 58.039 0.605 RESID 40 (S): CB 65.644 65.644 64.838 0.806 RESID 40 (S): H 7.501 7.501 7.534 -0.033 RESID 41 (K): N 114.948 114.948 119.877 -4.929 RESID 41 (K): HA 4.421 4.421 4.130 0.291 RESID 41 (K): CA 56.001 56.001 57.821 -1.820 RESID 41 (K): CB 32.160 32.160 32.774 -0.614 RESID 41 (K): H 9.057 9.057 8.668 0.389 RESID 42 (V): N 121.283 121.283 114.609 6.674 RESID 42 (V): HA 4.293 4.293 4.047 0.246 RESID 42 (V): CA 62.265 62.265 62.809 -0.544 RESID 42 (V): CB 31.859 31.859 32.321 -0.462 RESID 42 (V): H 7.920 7.920 7.383 0.537 RESID 43 (N): N 122.386 122.386 123.068 -0.682 RESID 43 (N): HA 4.881 4.881 4.620 0.261 RESID 43 (N): CA 54.629 54.629 55.071 -0.441 RESID 43 (N): CB 38.734 38.734 40.270 -1.536 RESID 43 (N): H 8.334 8.334 8.692 -0.358 RESID 44 (N): N 117.830 117.830 116.320 1.510 RESID 44 (N): HA 4.968 4.968 5.073 -0.105 RESID 44 (N): CA 52.541 52.541 52.513 0.028 RESID 44 (N): CB 40.729 40.729 42.233 -1.504 RESID 44 (N): H 8.420 8.420 8.073 0.347 RESID 45 (I): N 121.083 121.083 120.871 0.212 RESID 45 (I): HA 4.419 4.419 4.737 -0.318 RESID 45 (I): CA 60.335 60.335 58.694 1.641 RESID 45 (I): CB 40.300 40.300 37.398 2.902 RESID 45 (I): H 8.617 8.617 8.943 -0.326 RESID 46 (F): N 126.956 126.956 127.631 -0.675 RESID 46 (F): HA 5.383 5.383 5.434 -0.051 RESID 46 (F): CA 55.166 55.166 56.161 -0.995 RESID 46 (F): CB 40.822 40.822 40.565 0.257 RESID 46 (F): H 9.487 9.487 9.538 -0.051 RESID 47 (I): N 121.877 121.877 125.877 -4.000 RESID 47 (I): HA 4.689 4.689 4.705 -0.016 RESID 47 (I): CA 60.513 60.513 60.331 0.182 RESID 47 (I): CB 39.388 39.388 39.368 0.020 RESID 47 (I): H 9.123 9.123 9.157 -0.034 RESID 48 (A): N 130.572 130.572 132.239 -1.667 RESID 48 (A): HA 5.133 5.133 4.799 0.334 RESID 48 (A): CA 50.586 50.586 51.055 -0.469 RESID 48 (A): CB 19.697 19.697 20.221 -0.524 RESID 48 (A): H 8.909 8.909 8.875 0.034 RESID 49 (T): N 112.361 112.361 114.234 -1.873 RESID 49 (T): HA 4.351 4.351 5.313 -0.962 RESID 49 (T): CA 60.038 60.038 59.675 0.363 RESID 49 (T): CB 70.350 70.350 72.258 -1.908 RESID 49 (T): H 8.479 8.479 8.729 -0.250 RESID 50 (S): N 117.929 117.929 116.416 1.513 RESID 50 (S): HA 5.504 5.504 5.530 -0.026 RESID 50 (S): CA 57.173 57.173 54.261 2.912 RESID 50 (S): CB 66.004 66.004 64.957 1.047 RESID 50 (S): H 8.224 8.224 8.122 0.102 RESID 51 (P): HA 4.448 4.448 4.349 0.099 RESID 51 (P): CA 64.248 64.248 64.975 -0.727 RESID 51 (P): CB 31.454 31.454 31.896 -0.442 RESID 52 (N): N 111.328 111.328 114.076 -2.748 RESID 52 (N): HA 4.715 4.715 4.672 0.043 RESID 52 (N): CA 53.674 53.674 54.541 -0.867 RESID 52 (N): CB 39.388 39.388 38.935 0.453 RESID 52 (N): H 8.126 8.126 7.844 0.282 RESID 53 (T): N 111.069 111.069 110.603 0.466 RESID 53 (T): HA 4.785 4.785 4.731 0.054 RESID 53 (T): CA 58.435 58.435 59.215 -0.780 RESID 53 (T): CB 69.350 69.350 69.609 -0.259 RESID 53 (T): H 8.015 8.015 7.875 0.140 RESID 54 (P): HA 4.504 4.504 4.947 -0.443 RESID 54 (P): CA 65.108 65.108 62.156 2.952 RESID 54 (P): CB 31.351 31.351 31.851 -0.500 RESID 55 (K): N 123.727 123.727 120.953 2.774 RESID 55 (K): HA 4.165 4.165 4.699 -0.534 RESID 55 (K): CA 58.635 58.635 57.642 0.994 RESID 55 (K): CB 30.000 30.000 34.611 -4.611 RESID 55 (K): H 10.670 10.670 7.800 2.870 RESID 56 (T): N 125.333 125.333 118.417 6.916 RESID 56 (T): HA 3.891 3.891 4.044 -0.153 RESID 56 (T): CA 68.413 68.413 67.726 0.687 RESID 56 (T): CB 67.546 67.546 68.476 -0.930 RESID 56 (T): H 9.850 9.850 8.137 1.713 RESID 57 (K): N 121.681 121.681 121.375 0.306 RESID 57 (K): HA 3.710 3.710 3.945 -0.235 RESID 57 (K): CA 60.784 60.784 60.586 0.198 RESID 57 (K): CB 31.427 31.427 32.450 -1.023 RESID 57 (K): H 7.489 7.489 7.758 -0.269 RESID 58 (E): N 116.752 116.752 118.089 -1.337 RESID 58 (E): HA 3.992 3.992 4.041 -0.049 RESID 58 (E): CA 59.122 59.122 59.364 -0.242 RESID 58 (E): CB 29.750 29.750 28.689 1.061 RESID 58 (E): H 7.508 7.508 8.682 -1.174 RESID 59 (Y): N 120.756 120.756 121.790 -1.034 RESID 59 (Y): HA 4.283 4.283 4.150 0.133 RESID 59 (Y): CA 61.114 61.114 61.543 -0.429 RESID 59 (Y): CB 38.810 38.810 38.779 0.031 RESID 59 (Y): H 8.565 8.565 8.103 0.462 RESID 60 (I): N 119.251 119.251 119.434 -0.183 RESID 60 (I): HA 3.516 3.516 3.367 0.149 RESID 60 (I): CA 63.139 63.139 65.938 -2.799 RESID 60 (I): CB 35.996 35.996 37.686 -1.690 RESID 60 (I): H 8.588 8.588 8.657 -0.069 RESID 61 (N): N 115.246 115.246 118.464 -3.218 RESID 61 (N): HA 4.425 4.425 4.365 0.060 RESID 61 (N): CA 54.931 54.931 56.166 -1.235 RESID 61 (N): CB 38.275 38.275 37.956 0.319 RESID 61 (N): H 7.901 7.901 8.555 -0.654 RESID 62 (S): N 112.103 112.103 115.642 -3.539 RESID 62 (S): HA 4.418 4.418 4.227 0.191 RESID 62 (S): CA 59.613 59.613 61.183 -1.570 RESID 62 (S): CB 63.530 63.530 63.282 0.248 RESID 62 (S): H 7.519 7.519 7.745 -0.226 RESID 63 (A): N 123.469 123.469 124.879 -1.410 RESID 63 (A): HA 3.896 3.896 3.782 0.114 RESID 63 (A): CA 54.030 54.030 54.109 -0.079 RESID 63 (A): CB 18.255 18.255 18.284 -0.029 RESID 63 (A): H 8.785 8.785 7.905 0.880 RESID 64 (Y): N 113.136 113.136 114.724 -1.588 RESID 64 (Y): HA 4.832 4.832 4.746 0.086 RESID 64 (Y): CA 57.011 57.011 55.933 1.078 RESID 64 (Y): CB 36.310 36.310 37.000 -0.690 RESID 64 (Y): H 7.741 7.741 7.787 -0.046 RESID 65 (K): N 119.743 119.743 120.063 -0.320 RESID 65 (K): HA 4.075 4.075 4.250 -0.175 RESID 65 (K): CA 58.575 58.575 58.371 0.204 RESID 65 (K): CB 31.809 31.809 32.282 -0.474 RESID 65 (K): H 6.710 6.710 7.370 -0.660 RESID 66 (D): N 116.236 116.236 116.747 -0.511 RESID 66 (D): HA 4.518 4.518 4.552 -0.034 RESID 66 (D): CA 54.885 54.885 53.086 1.799 RESID 66 (D): CB 40.148 40.148 41.155 -1.007 RESID 66 (D): H 8.464 8.464 8.103 0.361 RESID 67 (Y): N 120.165 120.165 117.164 3.001 RESID 67 (Y): HA 4.556 4.556 4.324 0.232 RESID 67 (Y): CA 57.157 57.157 58.121 -0.964 RESID 67 (Y): CB 37.435 37.435 38.243 -0.808 RESID 67 (Y): H 7.772 7.772 7.787 -0.015 RESID 68 (K): HA 4.215 4.215 4.231 -0.016 RESID 68 (K): CA 57.142 57.142 57.019 0.123 RESID 68 (K): CB 31.845 31.845 32.351 -0.506 RESID 68 (K): H 8.189 8.189 8.753 -0.564 RESID 69 (N): N 113.782 113.782 116.559 -2.777 RESID 69 (N): HA 4.570 4.570 4.751 -0.181 RESID 69 (N): CA 52.516 52.516 52.918 -0.402 RESID 69 (N): CB 36.781 36.781 38.961 -2.180 RESID 69 (N): H 8.694 8.694 8.218 0.476 RESID 70 (I): N 119.594 119.594 121.546 -1.952 RESID 70 (I): HA 4.926 4.926 4.486 0.440 RESID 70 (I): CA 60.076 60.076 60.569 -0.493 RESID 70 (I): CB 38.398 38.398 38.938 -0.540 RESID 70 (I): H 7.065 7.065 7.531 -0.466 RESID 71 (V): N 128.247 128.247 127.217 1.030 RESID 71 (V): HA 4.129 4.129 4.008 0.121 RESID 71 (V): CA 60.411 60.411 59.865 0.546 RESID 71 (V): CB 35.334 35.334 35.604 -0.270 RESID 71 (V): H 8.254 8.254 8.894 -0.640 RESID 72 (V): N 126.351 126.351 126.834 -0.483 RESID 72 (V): HA 4.757 4.757 4.515 0.242 RESID 72 (V): CA 61.504 61.504 60.201 1.303 RESID 72 (V): CB 32.003 32.003 32.789 -0.786 RESID 72 (V): H 8.400 8.400 8.161 0.239 RESID 73 (I): N 125.755 125.755 124.263 1.492 RESID 73 (I): HA 4.300 4.300 4.655 -0.355 RESID 73 (I): CA 59.410 59.410 59.165 0.245 RESID 73 (I): CB 41.035 41.035 41.970 -0.935 RESID 73 (I): H 8.918 8.918 8.958 -0.040 RESID 74 (D): N 122.997 122.997 121.705 1.292 RESID 74 (D): HA 4.940 4.940 5.592 -0.652 RESID 74 (D): CA 53.782 53.782 53.115 0.667 RESID 74 (D): CB 42.226 42.226 43.387 -1.161 RESID 74 (D): H 8.118 8.118 8.274 -0.156 RESID 75 (T): N 114.040 114.040 117.287 -3.247 RESID 75 (T): HA 4.825 4.825 4.656 0.169 RESID 75 (T): CA 59.764 59.764 60.651 -0.888 RESID 75 (T): CB 71.822 71.822 71.604 0.218 RESID 75 (T): H 8.584 8.584 8.888 -0.304 RESID 76 (S): N 115.619 115.619 118.572 -2.953 RESID 76 (S): HA 4.285 4.285 4.358 -0.073 RESID 76 (S): CA 60.943 60.943 60.601 0.342 RESID 76 (S): CB 62.652 62.652 62.993 -0.341 RESID 76 (S): H 10.293 10.293 8.907 1.386 RESID 77 (G): N 111.069 111.069 110.933 0.136 RESID 77 (G): CA 47.014 47.014 47.218 -0.204 RESID 77 (G): H 8.437 8.437 8.615 -0.178 RESID 78 (K): N 120.110 120.110 123.357 -3.247 RESID 78 (K): HA 4.084 4.084 4.105 -0.021 RESID 78 (K): CA 57.171 57.171 57.557 -0.386 RESID 78 (K): CB 32.535 32.535 32.565 -0.030 RESID 78 (K): H 8.821 8.821 7.651 1.170 RESID 79 (G): N 105.830 105.830 106.607 -0.777 RESID 79 (G): CA 44.618 44.618 44.165 0.453 RESID 79 (G): H 7.314 7.314 8.465 -1.151 RESID 80 (Y): HA 4.088 4.088 4.187 -0.099 RESID 80 (Y): CA 62.555 62.555 61.773 0.782 RESID 80 (Y): CB 38.501 38.501 38.455 0.046 RESID 80 (Y): H 8.804 8.804 8.964 -0.160 RESID 81 (I): N 117.442 117.442 117.159 0.283 RESID 81 (I): HA 3.616 3.616 3.503 0.113 RESID 81 (I): CA 62.719 62.719 65.198 -2.479 RESID 81 (I): CB 36.908 36.908 37.420 -0.512 RESID 81 (I): H 8.205 8.205 8.236 -0.031 RESID 82 (E): N 121.402 121.402 119.196 2.206 RESID 82 (E): HA 3.909 3.909 3.878 0.031 RESID 82 (E): CA 60.528 60.528 59.696 0.832 RESID 82 (E): CB 28.496 28.496 28.808 -0.312 RESID 82 (E): H 8.804 8.804 8.226 0.578 RESID 83 (D): N 120.627 120.627 120.984 -0.357 RESID 83 (D): HA 4.425 4.425 4.374 0.051 RESID 83 (D): CA 57.025 57.025 57.187 -0.162 RESID 83 (D): CB 39.565 39.565 41.088 -1.523 RESID 83 (D): H 8.672 8.672 8.358 0.314 RESID 84 (L): N 122.103 122.103 120.477 1.626 RESID 84 (L): HA 3.726 3.726 3.963 -0.237 RESID 84 (L): CA 58.644 58.644 58.025 0.619 RESID 84 (L): CB 41.418 41.418 40.957 0.461 RESID 84 (L): H 8.355 8.355 7.893 0.462 RESID 85 (N): N 116.365 116.365 117.708 -1.343 RESID 85 (N): HA 4.441 4.441 4.365 0.076 RESID 85 (N): CA 55.933 55.933 56.761 -0.828 RESID 85 (N): CB 38.236 38.236 38.304 -0.068 RESID 85 (N): H 8.225 8.225 8.397 -0.172 RESID 86 (E): N 118.561 118.561 120.458 -1.897 RESID 86 (E): HA 4.211 4.211 4.088 0.123 RESID 86 (E): CA 58.403 58.403 58.751 -0.348 RESID 86 (E): CB 30.150 30.150 29.261 0.889 RESID 86 (E): H 7.788 7.788 8.125 -0.337 RESID 87 (C): N 115.977 115.977 117.313 -1.336 RESID 87 (C): HA 4.534 4.534 4.124 0.410 RESID 87 (C): CA 60.840 60.840 64.312 -3.472 RESID 87 (C): CB 29.156 29.156 27.766 1.390 RESID 87 (C): H 7.906 7.906 8.398 -0.492 RESID 88 (I): N 117.140 117.140 118.155 -1.015 RESID 88 (I): HA 3.651 3.651 4.258 -0.607 RESID 88 (I): CA 65.618 65.618 64.358 1.260 RESID 88 (I): CB 38.409 38.409 37.071 1.338 RESID 88 (I): H 7.439 7.439 8.620 -1.181 RESID 89 (G): N 103.966 103.966 108.876 -4.910 RESID 89 (G): CA 45.438 45.438 46.947 -1.509 RESID 89 (G): H 8.076 8.076 7.902 0.174 RESID 90 (Y): N 117.134 117.134 117.732 -0.598 RESID 90 (Y): HA 3.754 3.754 4.343 -0.589 RESID 90 (Y): CA 58.747 58.747 58.000 0.747 RESID 90 (Y): CB 36.461 36.461 38.430 -1.969 RESID 90 (Y): H 7.435 7.435 7.436 -0.001 RESID 91 (F): N 117.317 117.317 118.004 -0.687 RESID 91 (F): HA 4.509 4.509 4.624 -0.115 RESID 91 (F): CA 56.909 56.909 57.184 -0.275 RESID 91 (F): CB 42.589 42.589 41.315 1.274 RESID 91 (F): H 7.426 7.426 7.395 0.031 RESID 92 (S): HA 4.602 4.602 4.579 0.023 RESID 92 (S): H 8.646 8.646 8.903 -0.257 RESID 93 (E): N 121.680 121.680 121.471 0.209 RESID 93 (E): HA 4.887 4.887 4.928 -0.041 RESID 93 (E): CA 53.750 53.750 52.994 0.756 RESID 93 (E): CB 31.179 31.179 32.205 -1.026 RESID 93 (E): H 8.049 8.049 7.970 0.079 RESID 94 (P): HA 4.845 4.845 4.504 0.341 RESID 94 (P): CA 64.039 64.039 63.029 1.010 RESID 94 (P): CB 31.436 31.436 32.361 -0.925 RESID 95 (F): N 121.556 121.556 115.189 6.367 RESID 95 (F): HA 5.059 5.059 4.979 0.080 RESID 95 (F): CA 54.374 54.374 55.580 -1.206 RESID 95 (F): CB 42.574 42.574 41.352 1.222 RESID 95 (F): H 8.671 8.671 8.246 0.425 RESID 96 (L): N 121.432 121.432 121.326 0.106 RESID 96 (L): HA 4.588 4.588 4.901 -0.313 RESID 96 (L): CA 53.868 53.868 53.751 0.117 RESID 96 (L): CB 44.598 44.598 44.148 0.450 RESID 96 (L): H 8.198 8.198 9.036 -0.838 RESID 97 (V): N 126.078 126.078 126.201 -0.123 RESID 97 (V): HA 5.086 5.086 4.434 0.652 RESID 97 (V): CA 61.380 61.380 61.764 -0.384 RESID 97 (V): CB 33.388 33.388 33.899 -0.511 RESID 97 (V): H 9.421 9.421 9.118 0.303 RESID 98 (V): N 123.693 123.693 122.972 0.721 RESID 98 (V): HA 4.919 4.919 4.802 0.117 RESID 98 (V): CA 59.293 59.293 59.161 0.132 RESID 98 (V): CB 35.492 35.492 35.554 -0.062 RESID 98 (V): H 9.114 9.114 8.060 1.054 RESID 99 (S): N 118.500 118.500 115.372 3.128 RESID 99 (S): HA 4.687 4.687 4.860 -0.173 RESID 99 (S): CA 58.438 58.438 56.463 1.975 RESID 99 (S): CB 63.916 63.916 64.192 -0.276 RESID 99 (S): H 7.687 7.687 8.692 -1.005 RESID 100 (S): N 111.974 111.974 121.588 -9.614 RESID 100 (S): HA 4.049 4.049 4.547 -0.498 RESID 100 (S): CA 58.854 58.854 59.286 -0.432 RESID 100 (S): CB 64.005 64.005 63.288 0.717 RESID 100 (S): H 7.671 7.671 9.014 -1.343 RESID 101 (D): N 115.977 115.977 118.850 -2.873 RESID 101 (D): HA 4.604 4.604 4.885 -0.281 RESID 101 (D): CA 51.985 51.985 52.975 -0.990 RESID 101 (D): CB 40.731 40.731 41.898 -1.167 RESID 101 (D): H 7.666 7.666 7.788 -0.122 RESID 102 (L): N 117.011 117.011 118.533 -1.522 RESID 102 (L): HA 4.529 4.529 5.202 -0.673 RESID 102 (L): CA 54.199 54.199 54.322 -0.123 RESID 102 (L): CB 44.314 44.314 43.365 0.949 RESID 102 (L): H 6.296 6.296 7.359 -1.063 RESID 103 (I): HA 4.290 4.290 4.449 -0.159 RESID 103 (I): H 8.495 8.495 8.649 -0.154 RESID 104 (N): HA 4.712 4.712 4.839 -0.127 RESID 104 (N): CA 53.430 53.430 52.997 0.433 RESID 104 (N): CB 38.660 38.660 40.824 -2.163 RESID 104 (N): H 8.043 8.043 8.682 -0.639 RESID 105 (L): HA 5.089 5.089 4.437 0.652 RESID 105 (L): CA 53.310 53.310 55.525 -2.215 RESID 105 (L): CB 46.215 46.215 41.721 4.494 RESID 105 (L): H 8.469 8.469 8.605 -0.136 RESID 106 (K): HA 4.286 4.286 4.500 -0.214 RESID 106 (K): CA 56.840 56.840 56.053 0.787 RESID 106 (K): CB 32.830 32.830 32.431 0.400 RESID 106 (K): H 9.287 9.287 8.247 1.040 RESID 107 (S): N 118.638 118.638 114.489 4.149 RESID 107 (S): HA 3.986 3.986 4.115 -0.129 RESID 107 (S): CA 58.570 58.570 61.752 -3.182 RESID 107 (S): H 8.600 8.600 8.368 0.232 RESID 108 (K): N 118.990 118.990 120.765 -1.775 RESID 108 (K): HA 3.960 3.960 4.184 -0.224 RESID 108 (K): CA 59.433 59.433 58.319 1.113 RESID 108 (K): CB 31.959 31.959 32.029 -0.070 RESID 108 (K): H 6.275 6.275 8.017 -1.742 RESID 109 (I): N 118.431 118.431 121.900 -3.469 RESID 109 (I): HA 3.862 3.862 3.746 0.116 RESID 109 (I): CA 62.903 62.903 64.569 -1.666 RESID 109 (I): CB 37.931 37.931 37.483 0.448 RESID 109 (I): H 6.857 6.857 7.737 -0.880 RESID 110 (I): N 119.852 119.852 119.743 0.109 RESID 110 (I): HA 3.385 3.385 3.568 -0.183 RESID 110 (I): CA 64.875 64.875 64.408 0.467 RESID 110 (I): CB 37.204 37.204 35.959 1.245 RESID 110 (I): H 7.420 7.420 7.735 -0.315 RESID 111 (N): N 117.216 117.216 118.904 -1.688 RESID 111 (N): HA 4.191 4.191 4.467 -0.276 RESID 111 (N): CA 55.677 55.677 56.514 -0.837 RESID 111 (N): CB 36.734 36.734 38.138 -1.404 RESID 111 (N): H 8.428 8.428 7.698 0.730 RESID 112 (S): N 114.401 114.401 116.992 -2.591 RESID 112 (S): HA 4.319 4.319 4.300 0.019 RESID 112 (S): CA 61.571 61.571 61.856 -0.285 RESID 112 (S): CB 62.604 62.604 62.801 -0.197 RESID 112 (S): H 7.696 7.696 8.068 -0.372 RESID 113 (I): N 125.705 125.705 122.902 2.803 RESID 113 (I): HA 3.560 3.560 3.906 -0.346 RESID 113 (I): CA 65.327 65.327 63.801 1.526 RESID 113 (I): CB 38.280 38.280 36.790 1.490 RESID 113 (I): H 7.871 7.871 8.508 -0.637 RESID 114 (V): N 119.594 119.594 121.483 -1.889 RESID 114 (V): HA 3.245 3.245 3.747 -0.502 RESID 114 (V): CA 67.082 67.082 67.535 -0.453 RESID 114 (V): CB 32.242 32.242 31.558 0.684 RESID 114 (V): H 7.965 7.965 8.024 -0.059 RESID 115 (D): N 115.590 115.590 120.331 -4.741 RESID 115 (D): HA 4.492 4.492 4.449 0.043 RESID 115 (D): CA 56.956 56.956 58.204 -1.248 RESID 115 (D): CB 39.678 39.678 40.863 -1.185 RESID 115 (D): H 8.170 8.170 8.243 -0.073 RESID 116 (Y): N 122.848 122.848 121.930 0.918 RESID 116 (Y): HA 4.138 4.138 4.206 -0.068 RESID 116 (Y): CA 61.345 61.345 61.677 -0.332 RESID 116 (Y): CB 38.351 38.351 38.625 -0.274 RESID 116 (Y): H 8.421 8.421 8.372 0.049 RESID 117 (F): N 118.351 118.351 120.615 -2.264 RESID 117 (F): HA 3.801 3.801 3.917 -0.116 RESID 117 (F): CA 62.315 62.315 61.588 0.727 RESID 117 (F): CB 38.226 38.226 38.704 -0.478 RESID 117 (F): H 8.552 8.552 8.851 -0.299 RESID 118 (Y): N 114.815 114.815 118.172 -3.357 RESID 118 (Y): HA 4.041 4.041 3.806 0.235 RESID 118 (Y): CA 61.353 61.353 62.606 -1.253 RESID 118 (Y): CB 36.770 36.770 37.911 -1.141 RESID 118 (Y): H 7.819 7.819 8.513 -0.694 RESID 119 (C): N 120.627 120.627 118.801 1.826 RESID 119 (C): HA 4.094 4.094 4.014 0.080 RESID 119 (C): CA 62.453 62.453 64.603 -2.151 RESID 119 (C): CB 25.998 25.998 26.967 -0.969 RESID 119 (C): H 8.122 8.122 8.178 -0.056 RESID 120 (I): N 119.206 119.206 120.986 -1.780 RESID 120 (I): HA 3.726 3.726 3.392 0.334 RESID 120 (I): CA 63.327 63.327 65.515 -2.188 RESID 120 (I): CB 36.492 36.492 37.181 -0.689 RESID 120 (I): H 8.171 8.171 8.030 0.141 RESID 121 (K): N 121.531 121.531 119.821 1.710 RESID 121 (K): HA 3.726 3.726 4.119 -0.393 RESID 121 (K): CA 56.852 56.852 59.101 -2.249 RESID 121 (K): CB 31.927 31.927 31.962 -0.035 RESID 121 (K): H 7.938 7.938 7.704 0.234 RESID 122 (A): N 117.855 117.855 121.530 -3.675 RESID 122 (A): HA 4.048 4.048 4.092 -0.044 RESID 122 (A): CA 53.574 53.574 54.773 -1.199 RESID 122 (A): CB 18.026 18.026 18.491 -0.465 RESID 122 (A): H 7.170 7.170 7.936 -0.766 RESID 123 (K): N 116.107 116.107 116.734 -0.627 RESID 123 (K): HA 4.231 4.231 4.230 0.001 RESID 123 (K): CA 57.413 57.413 57.691 -0.278 RESID 123 (K): CB 33.662 33.662 33.479 0.183 RESID 123 (K): H 7.107 7.107 7.726 -0.619 RESID 124 (T): N 113.283 113.283 117.188 -3.905 RESID 124 (T): HA 4.622 4.622 4.783 -0.161 RESID 124 (T): CA 57.443 57.443 59.759 -2.316 RESID 124 (T): CB 69.312 69.312 69.381 -0.069 RESID 124 (T): H 8.475 8.475 7.931 0.544 RESID 125 (P): HA 4.612 4.612 4.340 0.272 RESID 125 (P): CA 64.175 64.175 64.412 -0.237 RESID 125 (P): CB 31.958 31.958 32.050 -0.092 RESID 126 (D): N 115.073 115.073 116.334 -1.261 RESID 126 (D): HA 4.401 4.401 4.472 -0.071 RESID 126 (D): CA 53.385 53.385 55.639 -2.254 RESID 126 (D): CB 39.485 39.485 40.935 -1.450 RESID 126 (D): H 8.228 8.228 8.383 -0.155 RESID 127 (V): N 120.369 120.369 118.898 1.471 RESID 127 (V): HA 3.456 3.456 3.800 -0.344 RESID 127 (V): CA 64.922 64.922 63.877 1.045 RESID 127 (V): CB 31.670 31.670 31.555 0.115 RESID 127 (V): H 7.533 7.533 7.368 0.165 RESID 128 (E): N 124.563 124.563 124.521 0.042 RESID 128 (E): HA 4.396 4.396 4.623 -0.227 RESID 128 (E): CA 55.677 55.677 55.905 -0.228 RESID 128 (E): CB 33.491 33.491 31.596 1.895 RESID 128 (E): H 8.394 8.394 8.451 -0.057 RESID 129 (A): N 120.240 120.240 122.034 -1.794 RESID 129 (A): HA 4.746 4.746 5.115 -0.369 RESID 129 (A): CA 50.489 50.489 50.653 -0.164 RESID 129 (A): CB 22.559 22.559 22.992 -0.433 RESID 129 (A): H 8.072 8.072 8.398 -0.326 RESID 130 (L): N 121.224 121.224 121.467 -0.243 RESID 130 (L): HA 5.239 5.239 5.074 0.165 RESID 130 (L): CA 52.689 52.689 54.276 -1.587 RESID 130 (L): CB 49.147 49.147 46.922 2.225 RESID 130 (L): H 9.174 9.174 8.814 0.360 RESID 131 (A): N 130.500 130.500 128.632 1.868 RESID 131 (A): HA 4.968 4.968 4.768 0.200 RESID 131 (A): CA 50.489 50.489 50.858 -0.369 RESID 131 (A): CB 20.076 20.076 21.738 -1.662 RESID 131 (A): H 9.010 9.010 9.319 -0.309 RESID 132 (V): N 122.575 122.575 124.817 -2.242 RESID 132 (V): HA 4.719 4.719 5.272 -0.553 RESID 132 (V): CA 61.996 61.996 60.648 1.348 RESID 132 (V): CB 31.226 31.226 33.166 -1.940 RESID 132 (V): H 7.451 7.451 8.200 -0.749 RESID 133 (M): N 127.214 127.214 125.155 2.059 RESID 133 (M): HA 5.283 5.283 4.972 0.311 RESID 133 (M): CA 53.187 53.187 54.545 -1.358 RESID 133 (M): CB 37.536 37.536 36.684 0.851 RESID 133 (M): H 9.226 9.226 9.038 0.188 RESID 134 (I): N 119.296 119.296 113.850 5.446 RESID 134 (I): HA 5.301 5.301 4.862 0.439 RESID 134 (I): CA 57.053 57.053 57.550 -0.497 RESID 134 (I): CB 41.972 41.972 39.950 2.022 RESID 134 (I): H 9.242 9.242 7.909 1.333 RESID 135 (P): HA 4.615 4.615 4.459 0.156 RESID 135 (P): CA 63.400 63.400 63.340 0.060 RESID 135 (P): CB 32.401 32.401 32.163 0.238 RESID 136 (K): N 123.856 123.856 124.382 -0.526 RESID 136 (K): HA 3.872 3.872 3.969 -0.097 RESID 136 (K): CA 59.501 59.501 59.151 0.350 RESID 136 (K): CB 32.343 32.343 31.816 0.527 RESID 136 (K): H 8.483 8.483 8.748 -0.265 RESID 137 (E): N 116.091 116.091 117.722 -1.631 RESID 137 (E): HA 4.091 4.091 4.155 -0.064 RESID 137 (E): CA 58.346 58.346 58.274 0.072 RESID 137 (E): CB 28.428 28.428 29.503 -1.075 RESID 137 (E): H 9.133 9.133 8.375 0.758 RESID 138 (K): N 116.786 116.786 115.784 1.002 RESID 138 (K): HA 4.228 4.228 4.306 -0.078 RESID 138 (K): CA 54.977 54.977 56.351 -1.374 RESID 138 (K): CB 32.702 32.702 33.443 -0.741 RESID 138 (K): H 7.774 7.774 7.556 0.218 RESID 139 (Y): N 122.480 122.480 123.811 -1.331 RESID 139 (Y): HA 4.613 4.613 4.294 0.319 RESID 139 (Y): CA 55.646 55.646 57.831 -2.185 RESID 139 (Y): CB 40.911 40.911 38.827 2.084 RESID 139 (Y): H 7.655 7.655 7.637 0.018 RESID 140 (P): HA 4.251 4.251 4.124 0.127 RESID 140 (P): CA 63.487 63.487 64.732 -1.245 RESID 140 (P): CB 31.343 31.343 31.961 -0.618 RESID 141 (N): N 116.401 116.401 112.496 3.905 RESID 141 (N): HA 4.789 4.789 5.006 -0.217 RESID 141 (N): CA 51.804 51.804 51.043 0.761 RESID 141 (N): CB 38.580 38.580 39.641 -1.061 RESID 141 (N): H 7.696 7.696 7.646 0.050 RESID 142 (P): HA 4.425 4.425 4.471 -0.046 RESID 142 (P): CA 63.300 63.300 64.501 -1.201 RESID 142 (P): CB 31.635 31.635 32.157 -0.522 RESID 143 (S): H 8.316 8.316 8.002 0.314 RESID 145 (D): HA 4.620 4.620 4.859 -0.239 RESID 145 (D): CA 54.520 54.520 52.976 1.544 RESID 145 (D): CB 40.700 40.700 42.084 -1.384 RESID 145 (D): H 8.356 8.356 7.904 0.452 RESID 146 (F): HA 4.624 4.624 4.641 -0.017 RESID 146 (F): CA 58.250 58.250 57.184 1.066 RESID 146 (F): H 8.446 8.446 7.869 0.577 RESID 147 (N): HA 4.710 4.710 4.586 0.124 RESID 147 (N): CA 53.430 53.430 53.501 -0.071 RESID 147 (N): CB 38.660 38.660 39.155 -0.495 RESID 147 (N): H 8.396 8.396 8.819 -0.423 RESID 148 (G): CA 45.355 45.355 44.462 0.893 RESID 148 (G): H 9.112 9.112 8.217 0.895 RESID 149 (L): N 121.919 121.919 118.014 3.905 RESID 149 (L): HA 4.948 4.948 4.730 0.218 RESID 149 (L): CA 53.188 53.188 53.983 -0.796 RESID 149 (L): CB 45.563 45.563 43.326 2.237 RESID 149 (L): H 7.665 7.665 7.996 -0.331 RESID 150 (V): N 121.919 121.919 116.527 5.392 RESID 150 (V): HA 4.591 4.591 4.490 0.101 RESID 150 (V): CA 58.216 58.216 58.281 -0.065 RESID 150 (V): CB 34.491 34.491 33.216 1.275 RESID 150 (V): H 9.516 9.516 8.306 1.210 RESID 151 (P): HA 4.769 4.769 4.652 0.117 RESID 151 (P): CA 63.308 63.308 62.188 1.120 RESID 151 (P): CB 31.701 31.701 32.734 -1.033 RESID 152 (A): N 123.469 123.469 121.198 2.271 RESID 152 (A): HA 4.302 4.302 4.515 -0.213 RESID 152 (A): CA 52.261 52.261 52.165 0.096 RESID 152 (A): CB 20.082 20.082 21.237 -1.155 RESID 152 (A): H 8.450 8.450 8.673 -0.223 RESID 153 (G): N 102.053 102.053 104.599 -2.546 RESID 153 (G): CA 45.349 45.349 45.736 -0.387 RESID 153 (G): H 8.112 8.112 7.670 0.442 RESID 154 (I): N 116.269 116.269 116.652 -0.383 RESID 154 (I): HA 4.979 4.979 4.956 0.023 RESID 154 (I): CA 59.505 59.505 59.007 0.498 RESID 154 (I): CB 41.582 41.582 41.919 -0.337 RESID 154 (I): H 6.960 6.960 7.814 -0.854 RESID 155 (N): N 122.369 122.369 119.130 3.239 RESID 155 (N): HA 5.460 5.460 5.302 0.158 RESID 155 (N): CA 51.908 51.908 51.704 0.204 RESID 155 (N): CB 42.687 42.687 42.829 -0.142 RESID 155 (N): H 8.647 8.647 8.861 -0.214 RESID 156 (V): N 121.209 121.209 121.966 -0.757 RESID 156 (V): HA 4.619 4.619 4.392 0.227 RESID 156 (V): CA 61.320 61.320 60.962 0.358 RESID 156 (V): CB 32.484 32.484 33.568 -1.084 RESID 156 (V): H 9.138 9.138 8.809 0.329 RESID 157 (V): N 123.122 123.122 120.564 2.558 RESID 157 (V): HA 4.352 4.352 4.740 -0.388 RESID 157 (V): CA 59.461 59.461 58.727 0.734 RESID 157 (V): CB 34.948 34.948 35.377 -0.428 RESID 157 (V): H 8.307 8.307 8.589 -0.282 RESID 158 (S): N 117.209 117.209 117.915 -0.706 RESID 158 (S): HA 4.634 4.634 4.849 -0.215 RESID 158 (S): CA 58.404 58.404 55.446 2.958 RESID 158 (S): CB 62.493 62.493 63.437 -0.944 RESID 158 (S): H 8.989 8.989 8.024 0.965 RESID 159 (P): HA 4.665 4.665 4.636 0.029 RESID 159 (P): CA 61.827 61.827 62.892 -1.065 RESID 159 (P): CB 27.797 27.797 30.473 -2.676 RESID 160 (K): N 123.495 123.495 121.002 2.493 RESID 160 (K): HA 4.381 4.381 4.528 -0.147 RESID 160 (K): CA 54.045 54.045 53.948 0.097 RESID 160 (K): CB 34.517 34.517 34.308 0.209 RESID 160 (K): H 8.182 8.182 8.125 0.057 RESID 161 (H): HA 4.574 4.574 4.511 0.063 RESID 161 (H): CA 55.931 55.931 57.961 -2.030 RESID 161 (H): CB 30.982 30.982 30.670 0.312 RESID 161 (H): H 8.276 8.276 8.443 -0.167 RESID 162 (G): CA 45.330 45.330 44.765 0.565 RESID 162 (G): H 8.366 8.366 8.161 0.205 RESID 163 (Y): HA 4.166 4.166 4.730 -0.564 RESID 163 (Y): CA 59.090 59.090 57.813 1.277 RESID 163 (Y): CB 38.282 38.282 39.578 -1.296 RESID 163 (Y): H 8.396 8.396 8.287 0.109 RESID 164 (Q): N 125.333 125.333 120.604 4.729 RESID 164 (Q): HA 4.390 4.390 4.607 -0.217 RESID 164 (Q): CA 53.771 53.771 54.357 -0.586 RESID 164 (Q): CB 30.506 30.506 31.130 -0.624 RESID 164 (Q): H 7.442 7.442 8.468 -1.026 RESID 165 (K): N 124.316 124.316 121.300 3.016 RESID 165 (K): HA 4.068 4.068 4.155 -0.087 RESID 165 (K): CA 57.149 57.149 57.258 -0.109 RESID 165 (K): CB 31.809 31.809 33.206 -1.397 RESID 165 (K): H 8.743 8.743 8.761 -0.018 RESID 166 (E): N 130.650 130.650 126.679 3.971 RESID 166 (E): HA 4.984 4.984 4.730 0.254 RESID 166 (E): CA 54.657 54.657 54.685 -0.028 RESID 166 (E): CB 33.976 33.976 32.331 1.645 RESID 166 (E): H 8.373 8.373 8.608 -0.235 RESID 167 (E): N 125.631 125.631 125.598 0.033 RESID 167 (E): HA 4.721 4.721 4.638 0.083 RESID 167 (E): CA 54.138 54.138 54.223 -0.085 RESID 167 (E): CB 32.866 32.866 32.793 0.073 RESID 167 (E): H 8.147 8.147 8.813 -0.666 RESID 168 (I): N 119.469 119.469 121.365 -1.896 RESID 168 (I): HA 5.014 5.014 5.041 -0.027 RESID 168 (I): CA 59.756 59.756 59.645 0.111 RESID 168 (I): CB 40.697 40.697 39.221 1.476 RESID 168 (I): H 8.701 8.701 8.590 0.111 RESID 169 (M): N 126.600 126.600 126.860 -0.260 RESID 169 (M): HA 4.477 4.477 4.921 -0.444 RESID 169 (M): CA 53.990 53.990 54.605 -0.615 RESID 169 (M): CB 35.624 35.624 36.587 -0.963 RESID 169 (M): H 8.572 8.572 8.939 -0.367 RESID 170 (V): N 127.817 127.817 125.382 2.435 RESID 170 (V): HA 4.669 4.669 5.232 -0.563 RESID 170 (V): CA 61.385 61.385 60.547 0.838 RESID 170 (V): CB 32.155 32.155 33.185 -1.030 RESID 170 (V): H 8.467 8.467 8.278 0.189 RESID 171 (I): N 123.817 123.817 122.900 0.917 RESID 171 (I): HA 4.530 4.530 4.664 -0.134 RESID 171 (I): CA 59.261 59.261 59.134 0.127 RESID 171 (I): CB 40.834 40.834 41.084 -0.250 RESID 171 (I): H 8.670 8.670 8.115 0.555 RESID 172 (D): N 121.727 121.727 118.552 3.175 RESID 172 (D): HA 4.706 4.706 4.637 0.069 RESID 172 (D): CA 52.445 52.445 54.073 -1.628 RESID 172 (D): CB 40.420 40.420 41.513 -1.093 RESID 172 (D): H 8.338 8.338 8.510 -0.172 RESID 173 (E): N 117.527 117.527 119.466 -1.939 RESID 173 (E): HA 4.426 4.426 4.495 -0.069 RESID 173 (E): CA 54.088 54.088 55.196 -1.108 RESID 173 (E): CB 33.002 33.002 30.786 2.216 RESID 173 (E): H 7.064 7.064 8.026 -0.962 RESID 174 (L): N 120.885 120.885 119.828 1.057 RESID 174 (L): HA 4.222 4.222 4.692 -0.470 RESID 174 (L): CA 54.938 54.938 53.851 1.087 RESID 174 (L): CB 41.212 41.212 43.734 -2.522 RESID 174 (L): H 8.381 8.381 8.220 0.161 RESID 175 (I): N 126.439 126.439 113.223 13.216 RESID 175 (I): HA 4.455 4.455 4.238 0.217 RESID 175 (I): CA 60.295 60.295 59.208 1.087 RESID 175 (I): CB 40.030 40.030 40.347 -0.317 RESID 175 (I): H 6.744 6.744 7.508 -0.764 RESID 176 (F): HA 4.624 4.624 4.654 -0.030 RESID 176 (F): CA 58.250 58.250 56.852 1.398 RESID 176 (F): H 8.446 8.446 8.195 0.251 RESID 177 (N): HA 4.710 4.710 5.508 -0.798 RESID 177 (N): CA 53.430 53.430 51.587 1.843 RESID 177 (N): CB 38.660 38.660 41.278 -2.618 RESID 177 (N): H 8.396 8.396 8.537 -0.141 RESID 178 (I): HA 3.921 3.921 4.228 -0.307 RESID 178 (I): H 8.286 8.286 7.858 0.428 RESID 179 (N): HA 4.826 4.826 4.972 -0.146 RESID 179 (N): CA 53.430 53.430 53.406 0.024 RESID 179 (N): CB 41.458 41.458 41.595 -0.137 RESID 179 (N): H 8.552 8.552 9.265 -0.713 RESID 180 (T): N 109.911 109.911 110.345 -0.434 RESID 180 (T): HA 4.763 4.763 4.817 -0.054 RESID 180 (T): CA 59.450 59.450 59.744 -0.294 RESID 180 (T): CB 73.234 73.234 71.712 1.522 RESID 180 (T): H 8.459 8.459 8.135 0.324 RESID 181 (K): N 126.333 126.333 121.055 5.278 RESID 181 (K): HA 3.870 3.870 4.013 -0.143 RESID 181 (K): CA 59.578 59.578 58.691 0.887 RESID 181 (K): CB 32.397 32.397 31.884 0.513 RESID 181 (K): H 9.532 9.532 8.865 0.667 RESID 182 (D): HA 4.624 4.624 4.433 0.191 RESID 182 (D): CA 57.144 57.144 57.346 -0.202 RESID 182 (D): CB 41.776 41.776 40.755 1.021 RESID 182 (D): H 8.445 8.445 8.482 -0.037 RESID 183 (D): N 121.015 121.015 120.038 0.977 RESID 183 (D): HA 4.549 4.549 4.431 0.118 RESID 183 (D): CA 56.970 56.970 57.077 -0.107 RESID 183 (D): CB 41.745 41.745 40.585 1.160 RESID 183 (D): H 7.791 7.791 7.705 0.086 RESID 184 (L): N 119.693 119.693 120.512 -0.819 RESID 184 (L): HA 3.958 3.958 3.902 0.056 RESID 184 (L): CA 57.895 57.895 57.962 -0.067 RESID 184 (L): CB 41.418 41.418 41.563 -0.145 RESID 184 (L): H 7.540 7.540 7.501 0.039 RESID 185 (K): N 118.302 118.302 119.578 -1.276 RESID 185 (K): HA 4.095 4.095 4.035 0.060 RESID 185 (K): CA 58.644 58.644 59.783 -1.139 RESID 185 (K): CB 31.609 31.609 32.383 -0.774 RESID 185 (K): H 7.488 7.488 7.391 0.097 RESID 186 (L): N 120.756 120.756 120.240 0.516 RESID 186 (L): HA 4.065 4.065 3.977 0.088 RESID 186 (L): CA 57.496 57.496 57.819 -0.323 RESID 186 (L): CB 41.197 41.197 41.612 -0.415 RESID 186 (L): H 7.462 7.462 7.751 -0.289 RESID 187 (A): N 119.852 119.852 120.751 -0.899 RESID 187 (A): HA 3.778 3.778 3.708 0.070 RESID 187 (A): CA 54.941 54.941 55.134 -0.193 RESID 187 (A): CB 19.228 19.228 18.443 0.785 RESID 187 (A): H 8.406 8.406 8.394 0.012 RESID 188 (E): N 115.977 115.977 118.215 -2.238 RESID 188 (E): HA 3.721 3.721 3.937 -0.216 RESID 188 (E): CA 59.852 59.852 58.816 1.036 RESID 188 (E): CB 29.545 29.545 29.178 0.367 RESID 188 (E): H 7.961 7.961 8.322 -0.361 RESID 189 (M): N 116.365 116.365 118.834 -2.469 RESID 189 (M): HA 4.070 4.070 4.085 -0.015 RESID 189 (M): CA 58.132 58.132 58.977 -0.845 RESID 189 (M): CB 32.095 32.095 32.699 -0.604 RESID 189 (M): H 7.425 7.425 8.165 -0.740 RESID 190 (L): N 119.569 119.569 117.860 1.709 RESID 190 (L): HA 3.976 3.976 4.152 -0.176 RESID 190 (L): CA 57.053 57.053 57.639 -0.585 RESID 190 (L): CB 42.070 42.070 40.588 1.482 RESID 190 (L): H 7.997 7.997 7.514 0.483 RESID 191 (L): N 119.445 119.445 121.151 -1.706 RESID 191 (L): HA 4.097 4.097 4.026 0.071 RESID 191 (L): CA 56.930 56.930 57.607 -0.677 RESID 191 (L): CB 41.898 41.898 41.652 0.246 RESID 191 (L): H 8.042 8.042 7.941 0.101 RESID 192 (K): N 118.873 118.873 117.602 1.271 RESID 192 (K): HA 4.211 4.211 4.002 0.209 RESID 192 (K): CA 58.631 58.631 58.933 -0.302 RESID 192 (K): CB 32.149 32.149 32.327 -0.178 RESID 192 (K): H 7.810 7.810 8.044 -0.234 RESID 193 (K): HA 4.191 4.191 3.993 0.198 RESID 193 (K): CA 57.242 57.242 59.301 -2.059 RESID 193 (K): CB 32.283 32.283 32.282 0.001 RESID 193 (K): H 8.189 8.189 7.680 0.509 RESID 194 (D): N 119.336 119.336 116.361 2.975 RESID 194 (D): HA 4.647 4.647 4.548 0.099 RESID 194 (D): CA 54.426 54.426 55.194 -0.769 RESID 194 (D): CB 41.215 41.215 39.954 1.261 RESID 194 (D): H 7.893 7.893 7.743 0.150 RESID 195 (G): N 108.357 108.357 109.045 -0.688 RESID 195 (G): CA 45.373 45.373 46.172 -0.798 RESID 195 (G): H 8.015 8.015 8.042 -0.027 N HA C CA CB H RESID 3 (A): -3.314 0.960 ----- -0.821 2.900 -0.080 RESID 4 (L): -2.304 -0.126 ----- -0.763 0.527 0.812 RESID 5 (I): -2.109 0.425 ----- -0.906 -0.481 0.300 RESID 6 (M): -3.181 -0.247 ----- -0.635 -0.938 -0.128 RESID 7 (A): 1.998 -0.138 ----- 0.292 -0.929 -0.470 RESID 8 (G): -5.594 ----- ----- 0.207 ----- 0.118 RESID 20 (P): ----- -0.092 ----- 0.170 0.254 ----- RESID 21 (L): -7.240 0.117 ----- -1.545 -0.215 -0.032 RESID 22 (I): 0.690 -0.289 ----- 0.326 1.063 -0.011 RESID 23 (K): -3.602 -0.254 ----- -0.049 -0.584 -0.252 RESID 24 (L): -2.794 -0.115 ----- -1.100 -0.551 -0.135 RESID 25 (C): ----- -0.182 ----- 0.182 0.175 -0.918 RESID 26 (G): ----- ----- ----- 0.440 ----- 0.246 RESID 27 (R): -0.892 0.128 ----- -0.461 -0.695 -0.228 RESID 28 (C): 2.084 -0.383 ----- -0.059 -1.170 -0.273 RESID 29 (L): 1.616 0.080 ----- 0.279 -0.604 0.349 RESID 30 (I): -6.636 0.582 ----- -1.641 0.281 0.375 RESID 31 (D): 3.230 -0.217 ----- -0.081 -0.533 0.230 RESID 32 (Y): -2.754 -0.208 ----- -0.227 -1.736 0.003 RESID 33 (V): 2.439 0.251 ----- -1.371 0.920 -0.593 RESID 34 (V): -2.846 -0.382 ----- 0.121 0.655 -0.304 RESID 35 (S): -5.730 -0.098 ----- -0.140 -0.266 -0.597 RESID 36 (P): ----- 0.017 ----- -0.569 -1.118 ----- RESID 37 (L): 0.354 -0.179 ----- 0.229 0.097 -0.565 RESID 38 (L): 0.172 -0.053 ----- -0.968 0.052 -0.442 RESID 39 (K): 0.021 0.136 ----- -0.764 0.001 -1.070 RESID 40 (S): 0.647 0.197 ----- 0.605 0.806 -0.033 RESID 41 (K): -4.929 0.291 ----- -1.820 -0.614 0.389 RESID 42 (V): 6.674 0.246 ----- -0.544 -0.462 0.537 RESID 43 (N): -0.682 0.261 ----- -0.441 -1.536 -0.358 RESID 44 (N): 1.510 -0.105 ----- 0.028 -1.504 0.347 RESID 45 (I): 0.212 -0.318 ----- 1.641 2.902 -0.326 RESID 46 (F): -0.675 -0.051 ----- -0.995 0.257 -0.051 RESID 47 (I): -4.000 -0.016 ----- 0.182 0.020 -0.034 RESID 48 (A): -1.667 0.334 ----- -0.469 -0.524 0.034 RESID 49 (T): -1.873 -0.962 ----- 0.363 -1.908 -0.250 RESID 50 (S): 1.513 -0.026 ----- 2.912 1.047 0.102 RESID 51 (P): ----- 0.099 ----- -0.727 -0.442 ----- RESID 52 (N): -2.748 0.043 ----- -0.867 0.453 0.282 RESID 53 (T): 0.466 0.054 ----- -0.780 -0.259 0.140 RESID 54 (P): ----- -0.443 ----- 2.952 -0.500 ----- RESID 55 (K): 2.774 -0.534 ----- 0.994 -4.611 2.870 RESID 56 (T): 6.916 -0.153 ----- 0.687 -0.930 1.713 RESID 57 (K): 0.306 -0.235 ----- 0.198 -1.023 -0.269 RESID 58 (E): -1.337 -0.049 ----- -0.242 1.061 -1.174 RESID 59 (Y): -1.034 0.133 ----- -0.429 0.031 0.462 RESID 60 (I): -0.183 0.149 ----- -2.799 -1.690 -0.069 RESID 61 (N): -3.218 0.060 ----- -1.235 0.319 -0.654 RESID 62 (S): -3.539 0.191 ----- -1.570 0.248 -0.226 RESID 63 (A): -1.410 0.114 ----- -0.079 -0.029 0.880 RESID 64 (Y): -1.588 0.086 ----- 1.078 -0.690 -0.046 RESID 65 (K): -0.320 -0.175 ----- 0.204 -0.474 -0.660 RESID 66 (D): -0.511 -0.034 ----- 1.799 -1.007 0.361 RESID 67 (Y): 3.001 0.232 ----- -0.964 -0.808 -0.015 RESID 68 (K): ----- -0.016 ----- 0.123 -0.506 -0.564 RESID 69 (N): -2.777 -0.181 ----- -0.402 -2.180 0.476 RESID 70 (I): -1.952 0.440 ----- -0.493 -0.540 -0.466 RESID 71 (V): 1.030 0.121 ----- 0.546 -0.270 -0.640 RESID 72 (V): -0.483 0.242 ----- 1.303 -0.786 0.239 RESID 73 (I): 1.492 -0.355 ----- 0.245 -0.935 -0.040 RESID 74 (D): 1.292 -0.652 ----- 0.667 -1.161 -0.156 RESID 75 (T): -3.247 0.169 ----- -0.888 0.218 -0.304 RESID 76 (S): -2.953 -0.073 ----- 0.342 -0.341 1.386 RESID 77 (G): 0.136 ----- ----- -0.204 ----- -0.178 RESID 78 (K): -3.247 -0.021 ----- -0.386 -0.030 1.170 RESID 79 (G): -0.777 ----- ----- 0.453 ----- -1.151 RESID 80 (Y): ----- -0.099 ----- 0.782 0.046 -0.160 RESID 81 (I): 0.283 0.113 ----- -2.479 -0.512 -0.031 RESID 82 (E): 2.206 0.031 ----- 0.832 -0.312 0.578 RESID 83 (D): -0.357 0.051 ----- -0.162 -1.523 0.314 RESID 84 (L): 1.626 -0.237 ----- 0.619 0.461 0.462 RESID 85 (N): -1.343 0.076 ----- -0.828 -0.068 -0.172 RESID 86 (E): -1.897 0.123 ----- -0.348 0.889 -0.337 RESID 87 (C): -1.336 0.410 ----- -3.472 1.390 -0.492 RESID 88 (I): -1.015 -0.607 ----- 1.260 1.338 -1.181 RESID 89 (G): -4.910 ----- ----- -1.509 ----- 0.174 RESID 90 (Y): -0.598 -0.589 ----- 0.747 -1.969 -0.001 RESID 91 (F): -0.687 -0.115 ----- -0.275 1.274 0.031 RESID 92 (S): ----- 0.023 ----- ----- ----- -0.257 RESID 93 (E): 0.209 -0.041 ----- 0.756 -1.026 0.079 RESID 94 (P): ----- 0.341 ----- 1.010 -0.925 ----- RESID 95 (F): 6.367 0.080 ----- -1.206 1.222 0.425 RESID 96 (L): 0.106 -0.313 ----- 0.117 0.450 -0.838 RESID 97 (V): -0.123 0.652 ----- -0.384 -0.511 0.303 RESID 98 (V): 0.721 0.117 ----- 0.132 -0.062 1.054 RESID 99 (S): 3.128 -0.173 ----- 1.975 -0.276 -1.005 RESID 100 (S): -9.614 -0.498 ----- -0.432 0.717 -1.343 RESID 101 (D): -2.873 -0.281 ----- -0.990 -1.167 -0.122 RESID 102 (L): -1.522 -0.673 ----- -0.123 0.949 -1.063 RESID 103 (I): ----- -0.159 ----- ----- ----- -0.154 RESID 104 (N): ----- -0.127 ----- 0.433 -2.163 -0.639 RESID 105 (L): ----- 0.652 ----- -2.215 4.494 -0.136 RESID 106 (K): ----- -0.214 ----- 0.787 0.400 1.040 RESID 107 (S): 4.149 -0.129 ----- -3.182 ----- 0.232 RESID 108 (K): -1.775 -0.224 ----- 1.113 -0.070 -1.742 RESID 109 (I): -3.469 0.116 ----- -1.666 0.448 -0.880 RESID 110 (I): 0.109 -0.183 ----- 0.467 1.245 -0.315 RESID 111 (N): -1.688 -0.276 ----- -0.837 -1.404 0.730 RESID 112 (S): -2.591 0.019 ----- -0.285 -0.197 -0.372 RESID 113 (I): 2.803 -0.346 ----- 1.526 1.490 -0.637 RESID 114 (V): -1.889 -0.502 ----- -0.453 0.684 -0.059 RESID 115 (D): -4.741 0.043 ----- -1.248 -1.185 -0.073 RESID 116 (Y): 0.918 -0.068 ----- -0.332 -0.274 0.049 RESID 117 (F): -2.264 -0.116 ----- 0.727 -0.478 -0.299 RESID 118 (Y): -3.357 0.235 ----- -1.253 -1.141 -0.694 RESID 119 (C): 1.826 0.080 ----- -2.151 -0.969 -0.056 RESID 120 (I): -1.780 0.334 ----- -2.188 -0.689 0.141 RESID 121 (K): 1.710 -0.393 ----- -2.249 -0.035 0.234 RESID 122 (A): -3.675 -0.044 ----- -1.199 -0.465 -0.766 RESID 123 (K): -0.627 0.001 ----- -0.278 0.183 -0.619 RESID 124 (T): -3.905 -0.161 ----- -2.316 -0.069 0.544 RESID 125 (P): ----- 0.272 ----- -0.237 -0.092 ----- RESID 126 (D): -1.261 -0.071 ----- -2.254 -1.450 -0.155 RESID 127 (V): 1.471 -0.344 ----- 1.045 0.115 0.165 RESID 128 (E): 0.042 -0.227 ----- -0.228 1.895 -0.057 RESID 129 (A): -1.794 -0.369 ----- -0.164 -0.433 -0.326 RESID 130 (L): -0.243 0.165 ----- -1.587 2.225 0.360 RESID 131 (A): 1.868 0.200 ----- -0.369 -1.662 -0.309 RESID 132 (V): -2.242 -0.553 ----- 1.348 -1.940 -0.749 RESID 133 (M): 2.059 0.311 ----- -1.358 0.851 0.188 RESID 134 (I): 5.446 0.439 ----- -0.497 2.022 1.333 RESID 135 (P): ----- 0.156 ----- 0.060 0.238 ----- RESID 136 (K): -0.526 -0.097 ----- 0.350 0.527 -0.265 RESID 137 (E): -1.631 -0.064 ----- 0.072 -1.075 0.758 RESID 138 (K): 1.002 -0.078 ----- -1.374 -0.741 0.218 RESID 139 (Y): -1.331 0.319 ----- -2.185 2.084 0.018 RESID 140 (P): ----- 0.127 ----- -1.245 -0.618 ----- RESID 141 (N): 3.905 -0.217 ----- 0.761 -1.061 0.050 RESID 142 (P): ----- -0.046 ----- -1.201 -0.522 ----- RESID 143 (S): ----- ----- ----- ----- ----- 0.314 RESID 145 (D): ----- -0.239 ----- 1.544 -1.384 0.452 RESID 146 (F): ----- -0.017 ----- 1.066 ----- 0.577 RESID 147 (N): ----- 0.124 ----- -0.071 -0.495 -0.423 RESID 148 (G): ----- ----- ----- 0.893 ----- 0.895 RESID 149 (L): 3.905 0.218 ----- -0.796 2.237 -0.331 RESID 150 (V): 5.392 0.101 ----- -0.065 1.275 1.210 RESID 151 (P): ----- 0.117 ----- 1.120 -1.033 ----- RESID 152 (A): 2.271 -0.213 ----- 0.096 -1.155 -0.223 RESID 153 (G): -2.546 ----- ----- -0.387 ----- 0.442 RESID 154 (I): -0.383 0.023 ----- 0.498 -0.337 -0.854 RESID 155 (N): 3.239 0.158 ----- 0.204 -0.142 -0.214 RESID 156 (V): -0.757 0.227 ----- 0.358 -1.084 0.329 RESID 157 (V): 2.558 -0.388 ----- 0.734 -0.428 -0.282 RESID 158 (S): -0.706 -0.215 ----- 2.958 -0.944 0.965 RESID 159 (P): ----- 0.029 ----- -1.065 -2.676 ----- RESID 160 (K): 2.493 -0.147 ----- 0.097 0.209 0.057 RESID 161 (H): ----- 0.063 ----- -2.030 0.312 -0.167 RESID 162 (G): ----- ----- ----- 0.565 ----- 0.205 RESID 163 (Y): ----- -0.564 ----- 1.277 -1.296 0.109 RESID 164 (Q): 4.729 -0.217 ----- -0.586 -0.624 -1.026 RESID 165 (K): 3.016 -0.087 ----- -0.109 -1.397 -0.018 RESID 166 (E): 3.971 0.254 ----- -0.028 1.645 -0.235 RESID 167 (E): 0.033 0.083 ----- -0.085 0.073 -0.666 RESID 168 (I): -1.896 -0.027 ----- 0.111 1.476 0.111 RESID 169 (M): -0.260 -0.444 ----- -0.615 -0.963 -0.367 RESID 170 (V): 2.435 -0.563 ----- 0.838 -1.030 0.189 RESID 171 (I): 0.917 -0.134 ----- 0.127 -0.250 0.555 RESID 172 (D): 3.175 0.069 ----- -1.628 -1.093 -0.172 RESID 173 (E): -1.939 -0.069 ----- -1.108 2.216 -0.962 RESID 174 (L): 1.057 -0.470 ----- 1.087 -2.522 0.161 RESID 175 (I): 13.216 0.217 ----- 1.087 -0.317 -0.764 RESID 176 (F): ----- -0.030 ----- 1.398 ----- 0.251 RESID 177 (N): ----- -0.798 ----- 1.843 -2.618 -0.141 RESID 178 (I): ----- -0.307 ----- ----- ----- 0.428 RESID 179 (N): ----- -0.146 ----- 0.024 -0.137 -0.713 RESID 180 (T): -0.434 -0.054 ----- -0.294 1.522 0.324 RESID 181 (K): 5.278 -0.143 ----- 0.887 0.513 0.667 RESID 182 (D): ----- 0.191 ----- -0.202 1.021 -0.037 RESID 183 (D): 0.977 0.118 ----- -0.107 1.160 0.086 RESID 184 (L): -0.819 0.056 ----- -0.067 -0.145 0.039 RESID 185 (K): -1.276 0.060 ----- -1.139 -0.774 0.097 RESID 186 (L): 0.516 0.088 ----- -0.323 -0.415 -0.289 RESID 187 (A): -0.899 0.070 ----- -0.193 0.785 0.012 RESID 188 (E): -2.238 -0.216 ----- 1.036 0.367 -0.361 RESID 189 (M): -2.469 -0.015 ----- -0.845 -0.604 -0.740 RESID 190 (L): 1.709 -0.176 ----- -0.585 1.482 0.483 RESID 191 (L): -1.706 0.071 ----- -0.677 0.246 0.101 RESID 192 (K): 1.271 0.209 ----- -0.302 -0.178 -0.234 RESID 193 (K): ----- 0.198 ----- -2.059 0.001 0.509 RESID 194 (D): 2.975 0.099 ----- -0.769 1.261 0.150 RESID 195 (G): -0.688 ----- ----- -0.798 ----- -0.027 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 148 Average Difference: 0.182 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 190 Average Difference: 0.026 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 178 Average Difference: 0.201 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 166 Average Difference: 0.162 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 171 Average Difference: 0.029 +/- 0.596 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 124.823 4.553 RESID 2 (D): HA 5.596 5.596 5.255 0.341 RESID 2 (D): CA 53.836 53.836 53.318 0.518 RESID 2 (D): CB 43.829 43.829 45.826 -1.997 RESID 2 (D): H 9.699 9.699 8.148 1.551 RESID 3 (A): N 118.044 118.044 121.812 -3.768 RESID 3 (A): HA 5.754 5.754 4.686 1.068 RESID 3 (A): CA 49.866 49.866 50.635 -0.769 RESID 3 (A): CB 24.963 24.963 21.544 3.419 RESID 3 (A): H 8.944 8.944 9.019 -0.075 RESID 4 (L): N 123.662 123.662 126.485 -2.823 RESID 4 (L): HA 5.504 5.504 5.557 -0.053 RESID 4 (L): CA 52.626 52.626 53.532 -0.906 RESID 4 (L): CB 45.856 45.856 45.026 0.830 RESID 4 (L): H 9.674 9.674 8.835 0.839 RESID 5 (I): N 124.004 124.004 127.296 -3.292 RESID 5 (I): HA 4.879 4.879 4.516 0.363 RESID 5 (I): CA 59.366 59.366 60.222 -0.856 RESID 5 (I): CB 38.715 38.715 38.767 -0.051 RESID 5 (I): H 9.470 9.470 9.317 0.153 RESID 6 (M): N 126.181 126.181 125.882 0.299 RESID 6 (M): HA 4.594 4.594 5.311 -0.717 RESID 6 (M): CA 54.699 54.699 54.528 0.171 RESID 6 (M): CB 32.126 32.126 32.323 -0.197 RESID 6 (M): H 8.631 8.631 8.740 -0.109 RESID 7 (A): N 130.960 130.960 128.178 2.782 RESID 7 (A): HA 4.756 4.756 4.876 -0.120 RESID 7 (A): CA 51.103 51.103 51.172 -0.069 RESID 7 (A): CB 19.036 19.036 20.013 -0.977 RESID 7 (A): H 8.401 8.401 8.936 -0.535 RESID 8 (G): N 104.612 104.612 109.786 -5.174 RESID 8 (G): CA 45.373 45.373 44.935 0.438 RESID 8 (G): H 8.134 8.134 7.905 0.229 RESID 20 (P): HA 4.249 4.249 4.348 -0.099 RESID 20 (P): CA 65.266 65.266 65.078 0.188 RESID 20 (P): CB 32.111 32.111 32.028 0.083 RESID 21 (L): N 109.333 109.333 116.806 -7.473 RESID 21 (L): HA 4.285 4.285 4.278 0.007 RESID 21 (L): CA 52.514 52.514 53.722 -1.208 RESID 21 (L): CB 41.059 41.059 41.328 -0.269 RESID 21 (L): H 7.497 7.497 7.738 -0.241 RESID 22 (I): N 122.694 122.694 121.787 0.907 RESID 22 (I): HA 3.625 3.625 3.961 -0.336 RESID 22 (I): CA 62.818 62.818 61.543 1.275 RESID 22 (I): CB 38.046 38.046 37.802 0.244 RESID 22 (I): H 7.550 7.550 7.555 -0.005 RESID 23 (K): N 124.165 124.165 128.256 -4.091 RESID 23 (K): HA 4.634 4.634 4.521 0.113 RESID 23 (K): CA 55.008 55.008 56.157 -1.149 RESID 23 (K): CB 33.136 33.136 32.903 0.233 RESID 23 (K): H 7.973 7.973 8.381 -0.408 RESID 24 (L): N 124.041 124.041 124.854 -0.813 RESID 24 (L): HA 4.688 4.688 4.728 -0.040 RESID 24 (L): CA 53.800 53.800 54.123 -0.323 RESID 24 (L): CB 44.599 44.599 44.879 -0.280 RESID 24 (L): H 9.010 9.010 8.995 0.015 RESID 25 (C): HA 3.989 3.989 4.049 -0.060 RESID 25 (C): CA 59.797 59.797 60.779 -0.982 RESID 25 (C): CB 26.086 26.086 26.713 -0.627 RESID 25 (C): H 8.445 8.445 9.539 -1.094 RESID 26 (G): CA 45.369 45.369 44.978 0.391 RESID 26 (G): H 8.564 8.564 8.451 0.113 RESID 27 (R): N 119.594 119.594 120.703 -1.109 RESID 27 (R): HA 4.829 4.829 4.740 0.089 RESID 27 (R): CA 53.755 53.755 54.589 -0.834 RESID 27 (R): CB 32.609 32.609 34.148 -1.538 RESID 27 (R): H 7.601 7.601 8.039 -0.438 RESID 28 (C): N 121.233 121.233 119.435 1.798 RESID 28 (C): HA 4.372 4.372 4.741 -0.369 RESID 28 (C): CA 59.667 59.667 59.966 -0.299 RESID 28 (C): CB 27.708 27.708 29.028 -1.320 RESID 28 (C): H 8.541 8.541 8.713 -0.172 RESID 29 (L): N 124.858 124.858 122.634 2.224 RESID 29 (L): HA 4.244 4.244 4.159 0.085 RESID 29 (L): CA 58.820 58.820 58.226 0.594 RESID 29 (L): CB 41.126 41.126 41.708 -0.582 RESID 29 (L): H 8.727 8.727 8.449 0.278 RESID 30 (I): N 113.730 113.730 120.599 -6.869 RESID 30 (I): HA 4.280 4.280 3.810 0.470 RESID 30 (I): CA 63.425 63.425 64.701 -1.276 RESID 30 (I): CB 38.230 38.230 37.334 0.896 RESID 30 (I): H 8.965 8.965 7.742 1.223 RESID 31 (D): N 123.420 123.420 121.378 2.042 RESID 31 (D): HA 4.398 4.398 4.633 -0.235 RESID 31 (D): CA 57.632 57.632 58.386 -0.754 RESID 31 (D): CB 40.161 40.161 40.643 -0.482 RESID 31 (D): H 8.086 8.086 7.765 0.321 RESID 32 (Y): N 116.041 116.041 119.729 -3.688 RESID 32 (Y): HA 4.141 4.141 4.248 -0.107 RESID 32 (Y): CA 61.150 61.150 61.852 -0.702 RESID 32 (Y): CB 36.828 36.828 38.567 -1.739 RESID 32 (Y): H 8.007 8.007 8.046 -0.039 RESID 33 (V): N 119.618 119.618 116.945 2.673 RESID 33 (V): HA 4.027 4.027 3.661 0.366 RESID 33 (V): CA 64.307 64.307 65.986 -1.679 RESID 33 (V): CB 33.005 33.005 31.980 1.025 RESID 33 (V): H 7.584 7.584 7.760 -0.176 RESID 34 (V): N 117.527 117.527 120.176 -2.649 RESID 34 (V): HA 3.197 3.197 3.620 -0.423 RESID 34 (V): CA 67.025 67.025 66.361 0.664 RESID 34 (V): CB 31.977 31.977 30.774 1.203 RESID 34 (V): H 8.127 8.127 8.424 -0.297 RESID 35 (S): N 110.295 110.295 115.636 -5.341 RESID 35 (S): HA 4.202 4.202 4.302 -0.100 RESID 35 (S): CA 64.005 64.005 64.071 -0.066 RESID 35 (S): CB 60.590 60.590 60.765 -0.175 RESID 35 (S): H 7.718 7.718 8.368 -0.650 RESID 36 (P): HA 4.292 4.292 4.317 -0.025 RESID 36 (P): CA 65.311 65.311 65.787 -0.476 RESID 36 (P): CB 30.416 30.416 31.632 -1.216 RESID 37 (L): N 117.720 117.720 118.656 -0.936 RESID 37 (L): HA 3.907 3.907 4.155 -0.248 RESID 37 (L): CA 57.736 57.736 57.405 0.331 RESID 37 (L): CB 41.692 41.692 41.649 0.043 RESID 37 (L): H 6.761 6.761 7.324 -0.563 RESID 38 (L): N 121.961 121.961 119.685 2.276 RESID 38 (L): HA 4.020 4.020 4.029 -0.009 RESID 38 (L): CA 57.149 57.149 57.763 -0.614 RESID 38 (L): CB 42.207 42.207 42.072 0.135 RESID 38 (L): H 8.318 8.318 8.600 -0.282 RESID 39 (K): N 115.820 115.820 114.992 0.828 RESID 39 (K): HA 4.432 4.432 4.243 0.189 RESID 39 (K): CA 55.708 55.708 56.929 -1.221 RESID 39 (K): CB 32.728 32.728 32.742 -0.014 RESID 39 (K): H 6.960 6.960 7.984 -1.024 RESID 40 (S): N 117.398 117.398 117.028 0.370 RESID 40 (S): HA 4.702 4.702 4.484 0.218 RESID 40 (S): CA 58.644 58.644 57.895 0.749 RESID 40 (S): CB 65.644 65.644 64.377 1.267 RESID 40 (S): H 7.501 7.501 7.645 -0.144 RESID 41 (K): N 114.948 114.948 120.500 -5.552 RESID 41 (K): HA 4.421 4.421 4.230 0.191 RESID 41 (K): CA 56.001 56.001 57.024 -1.023 RESID 41 (K): CB 32.160 32.160 32.571 -0.411 RESID 41 (K): H 9.057 9.057 8.500 0.557 RESID 42 (V): N 121.283 121.283 119.394 1.889 RESID 42 (V): HA 4.293 4.293 3.877 0.416 RESID 42 (V): CA 62.265 62.265 63.069 -0.804 RESID 42 (V): CB 31.859 31.859 32.614 -0.755 RESID 42 (V): H 7.920 7.920 7.294 0.626 RESID 43 (N): N 122.386 122.386 126.003 -3.617 RESID 43 (N): HA 4.881 4.881 4.689 0.192 RESID 43 (N): CA 54.629 54.629 54.836 -0.207 RESID 43 (N): CB 38.734 38.734 40.031 -1.297 RESID 43 (N): H 8.334 8.334 8.286 0.048 RESID 44 (N): N 117.830 117.830 117.571 0.259 RESID 44 (N): HA 4.968 4.968 5.116 -0.148 RESID 44 (N): CA 52.541 52.541 52.921 -0.380 RESID 44 (N): CB 40.729 40.729 41.079 -0.350 RESID 44 (N): H 8.420 8.420 8.282 0.138 RESID 45 (I): N 121.083 121.083 121.187 -0.104 RESID 45 (I): HA 4.419 4.419 4.644 -0.225 RESID 45 (I): CA 60.335 60.335 58.693 1.642 RESID 45 (I): CB 40.300 40.300 37.404 2.896 RESID 45 (I): H 8.617 8.617 8.947 -0.330 RESID 46 (F): N 126.956 126.956 127.655 -0.699 RESID 46 (F): HA 5.383 5.383 5.454 -0.071 RESID 46 (F): CA 55.166 55.166 56.193 -1.027 RESID 46 (F): CB 40.822 40.822 40.435 0.387 RESID 46 (F): H 9.487 9.487 9.615 -0.128 RESID 47 (I): N 121.877 121.877 125.914 -4.037 RESID 47 (I): HA 4.689 4.689 4.783 -0.094 RESID 47 (I): CA 60.513 60.513 60.300 0.213 RESID 47 (I): CB 39.388 39.388 39.365 0.023 RESID 47 (I): H 9.123 9.123 9.212 -0.089 RESID 48 (A): N 130.572 130.572 132.008 -1.436 RESID 48 (A): HA 5.133 5.133 5.036 0.097 RESID 48 (A): CA 50.586 50.586 50.782 -0.197 RESID 48 (A): CB 19.697 19.697 20.122 -0.425 RESID 48 (A): H 8.909 8.909 8.924 -0.015 RESID 49 (T): N 112.361 112.361 115.114 -2.753 RESID 49 (T): HA 4.351 4.351 5.334 -0.983 RESID 49 (T): CA 60.038 60.038 59.666 0.372 RESID 49 (T): CB 70.350 70.350 71.878 -1.528 RESID 49 (T): H 8.479 8.479 9.088 -0.609 RESID 50 (S): N 117.929 117.929 117.538 0.391 RESID 50 (S): HA 5.504 5.504 5.611 -0.107 RESID 50 (S): CA 57.173 57.173 55.227 1.946 RESID 50 (S): CB 66.004 66.004 63.336 2.668 RESID 50 (S): H 8.224 8.224 8.103 0.121 RESID 51 (P): HA 4.448 4.448 4.316 0.132 RESID 51 (P): CA 64.248 64.248 64.523 -0.275 RESID 51 (P): CB 31.454 31.454 31.933 -0.479 RESID 52 (N): N 111.328 111.328 113.849 -2.521 RESID 52 (N): HA 4.715 4.715 4.725 -0.010 RESID 52 (N): CA 53.674 53.674 54.151 -0.477 RESID 52 (N): CB 39.388 39.388 38.934 0.454 RESID 52 (N): H 8.126 8.126 8.566 -0.440 RESID 53 (T): N 111.069 111.069 111.711 -0.642 RESID 53 (T): HA 4.785 4.785 4.894 -0.109 RESID 53 (T): CA 58.435 58.435 59.543 -1.108 RESID 53 (T): CB 69.350 69.350 69.341 0.009 RESID 53 (T): H 8.015 8.015 8.098 -0.083 RESID 54 (P): HA 4.504 4.504 4.991 -0.487 RESID 54 (P): CA 65.108 65.108 62.290 2.818 RESID 54 (P): CB 31.351 31.351 32.171 -0.820 RESID 55 (K): N 123.727 123.727 121.229 2.498 RESID 55 (K): HA 4.165 4.165 4.457 -0.292 RESID 55 (K): CA 58.635 58.635 57.669 0.966 RESID 55 (K): CB 30.000 30.000 33.641 -3.641 RESID 55 (K): H 10.670 10.670 7.898 2.772 RESID 56 (T): N 125.333 125.333 118.992 6.341 RESID 56 (T): HA 3.891 3.891 4.064 -0.173 RESID 56 (T): CA 68.413 68.413 67.598 0.815 RESID 56 (T): CB 67.546 67.546 68.733 -1.187 RESID 56 (T): H 9.850 9.850 8.204 1.646 RESID 57 (K): N 121.681 121.681 121.522 0.159 RESID 57 (K): HA 3.710 3.710 3.999 -0.289 RESID 57 (K): CA 60.784 60.784 60.590 0.194 RESID 57 (K): CB 31.427 31.427 32.424 -0.997 RESID 57 (K): H 7.489 7.489 7.755 -0.266 RESID 58 (E): N 116.752 116.752 117.363 -0.611 RESID 58 (E): HA 3.992 3.992 4.081 -0.089 RESID 58 (E): CA 59.122 59.122 59.194 -0.072 RESID 58 (E): CB 29.750 29.750 28.712 1.038 RESID 58 (E): H 7.508 7.508 8.771 -1.263 RESID 59 (Y): N 120.756 120.756 122.069 -1.313 RESID 59 (Y): HA 4.283 4.283 4.158 0.125 RESID 59 (Y): CA 61.114 61.114 61.466 -0.352 RESID 59 (Y): CB 38.810 38.810 38.785 0.025 RESID 59 (Y): H 8.565 8.565 7.969 0.596 RESID 60 (I): N 119.251 119.251 119.623 -0.372 RESID 60 (I): HA 3.516 3.516 3.273 0.243 RESID 60 (I): CA 63.139 63.139 65.833 -2.694 RESID 60 (I): CB 35.996 35.996 37.721 -1.725 RESID 60 (I): H 8.588 8.588 8.472 0.116 RESID 61 (N): N 115.246 115.246 117.805 -2.559 RESID 61 (N): HA 4.425 4.425 4.390 0.035 RESID 61 (N): CA 54.931 54.931 56.138 -1.207 RESID 61 (N): CB 38.275 38.275 37.917 0.358 RESID 61 (N): H 7.901 7.901 8.578 -0.677 RESID 62 (S): N 112.103 112.103 115.187 -3.084 RESID 62 (S): HA 4.418 4.418 4.216 0.202 RESID 62 (S): CA 59.613 59.613 61.039 -1.427 RESID 62 (S): CB 63.530 63.530 63.031 0.499 RESID 62 (S): H 7.519 7.519 7.666 -0.147 RESID 63 (A): N 123.469 123.469 125.012 -1.543 RESID 63 (A): HA 3.896 3.896 3.809 0.087 RESID 63 (A): CA 54.030 54.030 54.108 -0.078 RESID 63 (A): CB 18.255 18.255 18.305 -0.050 RESID 63 (A): H 8.785 8.785 7.691 1.094 RESID 64 (Y): N 113.136 113.136 114.169 -1.033 RESID 64 (Y): HA 4.832 4.832 4.804 0.028 RESID 64 (Y): CA 57.011 57.011 55.332 1.679 RESID 64 (Y): CB 36.310 36.310 36.725 -0.415 RESID 64 (Y): H 7.741 7.741 7.811 -0.070 RESID 65 (K): N 119.743 119.743 120.997 -1.254 RESID 65 (K): HA 4.075 4.075 4.281 -0.206 RESID 65 (K): CA 58.575 58.575 58.572 0.003 RESID 65 (K): CB 31.809 31.809 31.967 -0.158 RESID 65 (K): H 6.710 6.710 7.536 -0.826 RESID 66 (D): N 116.236 116.236 117.074 -0.838 RESID 66 (D): HA 4.518 4.518 4.470 0.048 RESID 66 (D): CA 54.885 54.885 53.256 1.629 RESID 66 (D): CB 40.148 40.148 40.153 -0.005 RESID 66 (D): H 8.464 8.464 8.273 0.191 RESID 67 (Y): N 120.165 120.165 118.589 1.576 RESID 67 (Y): HA 4.556 4.556 4.298 0.258 RESID 67 (Y): CA 57.157 57.157 57.998 -0.841 RESID 67 (Y): CB 37.435 37.435 38.185 -0.750 RESID 67 (Y): H 7.772 7.772 7.745 0.027 RESID 68 (K): HA 4.215 4.215 4.250 -0.035 RESID 68 (K): CA 57.142 57.142 57.017 0.125 RESID 68 (K): CB 31.845 31.845 32.556 -0.711 RESID 68 (K): H 8.189 8.189 8.863 -0.674 RESID 69 (N): N 113.782 113.782 116.404 -2.622 RESID 69 (N): HA 4.570 4.570 4.744 -0.174 RESID 69 (N): CA 52.516 52.516 53.048 -0.532 RESID 69 (N): CB 36.781 36.781 39.081 -2.300 RESID 69 (N): H 8.694 8.694 8.240 0.454 RESID 70 (I): N 119.594 119.594 120.928 -1.334 RESID 70 (I): HA 4.926 4.926 4.562 0.364 RESID 70 (I): CA 60.076 60.076 60.534 -0.458 RESID 70 (I): CB 38.398 38.398 39.735 -1.337 RESID 70 (I): H 7.065 7.065 7.468 -0.403 RESID 71 (V): N 128.247 128.247 128.082 0.165 RESID 71 (V): HA 4.129 4.129 4.085 0.044 RESID 71 (V): CA 60.411 60.411 60.345 0.066 RESID 71 (V): CB 35.334 35.334 35.259 0.075 RESID 71 (V): H 8.254 8.254 8.887 -0.633 RESID 72 (V): N 126.351 126.351 126.905 -0.554 RESID 72 (V): HA 4.757 4.757 4.628 0.129 RESID 72 (V): CA 61.504 61.504 60.422 1.082 RESID 72 (V): CB 32.003 32.003 32.996 -0.993 RESID 72 (V): H 8.400 8.400 8.132 0.268 RESID 73 (I): N 125.755 125.755 124.705 1.050 RESID 73 (I): HA 4.300 4.300 4.653 -0.353 RESID 73 (I): CA 59.410 59.410 59.129 0.281 RESID 73 (I): CB 41.035 41.035 41.648 -0.613 RESID 73 (I): H 8.918 8.918 9.156 -0.238 RESID 74 (D): N 122.997 122.997 122.973 0.024 RESID 74 (D): HA 4.940 4.940 5.717 -0.777 RESID 74 (D): CA 53.782 53.782 53.511 0.271 RESID 74 (D): CB 42.226 42.226 42.911 -0.685 RESID 74 (D): H 8.118 8.118 8.460 -0.342 RESID 75 (T): N 114.040 114.040 116.006 -1.966 RESID 75 (T): HA 4.825 4.825 4.706 0.119 RESID 75 (T): CA 59.764 59.764 60.048 -0.284 RESID 75 (T): CB 71.822 71.822 71.035 0.787 RESID 75 (T): H 8.584 8.584 8.770 -0.186 RESID 76 (S): N 115.619 115.619 118.342 -2.723 RESID 76 (S): HA 4.285 4.285 4.461 -0.176 RESID 76 (S): CA 60.943 60.943 59.999 0.944 RESID 76 (S): CB 62.652 62.652 62.546 0.106 RESID 76 (S): H 10.293 10.293 8.913 1.380 RESID 77 (G): N 111.069 111.069 111.652 -0.583 RESID 77 (G): CA 47.014 47.014 47.314 -0.300 RESID 77 (G): H 8.437 8.437 8.357 0.080 RESID 78 (K): N 120.110 120.110 123.286 -3.176 RESID 78 (K): HA 4.084 4.084 4.152 -0.068 RESID 78 (K): CA 57.171 57.171 57.699 -0.528 RESID 78 (K): CB 32.535 32.535 33.057 -0.522 RESID 78 (K): H 8.821 8.821 7.727 1.094 RESID 79 (G): N 105.830 105.830 105.258 0.572 RESID 79 (G): CA 44.618 44.618 44.169 0.449 RESID 79 (G): H 7.314 7.314 8.494 -1.180 RESID 80 (Y): HA 4.088 4.088 4.122 -0.034 RESID 80 (Y): CA 62.555 62.555 62.409 0.146 RESID 80 (Y): CB 38.501 38.501 38.605 -0.104 RESID 80 (Y): H 8.804 8.804 8.996 -0.192 RESID 81 (I): N 117.442 117.442 113.490 3.952 RESID 81 (I): HA 3.616 3.616 3.841 -0.225 RESID 81 (I): CA 62.719 62.719 64.303 -1.584 RESID 81 (I): CB 36.908 36.908 37.673 -0.765 RESID 81 (I): H 8.205 8.205 8.197 0.008 RESID 82 (E): N 121.402 121.402 121.676 -0.274 RESID 82 (E): HA 3.909 3.909 3.968 -0.059 RESID 82 (E): CA 60.528 60.528 59.867 0.661 RESID 82 (E): CB 28.496 28.496 28.837 -0.341 RESID 82 (E): H 8.804 8.804 8.161 0.643 RESID 83 (D): N 120.627 120.627 121.052 -0.425 RESID 83 (D): HA 4.425 4.425 4.422 0.003 RESID 83 (D): CA 57.025 57.025 57.064 -0.039 RESID 83 (D): CB 39.565 39.565 41.049 -1.484 RESID 83 (D): H 8.672 8.672 8.305 0.367 RESID 84 (L): N 122.103 122.103 120.622 1.481 RESID 84 (L): HA 3.726 3.726 3.997 -0.271 RESID 84 (L): CA 58.644 58.644 58.044 0.600 RESID 84 (L): CB 41.418 41.418 41.044 0.374 RESID 84 (L): H 8.355 8.355 7.896 0.459 RESID 85 (N): N 116.365 116.365 117.836 -1.471 RESID 85 (N): HA 4.441 4.441 4.317 0.124 RESID 85 (N): CA 55.933 55.933 56.861 -0.928 RESID 85 (N): CB 38.236 38.236 38.358 -0.122 RESID 85 (N): H 8.225 8.225 8.693 -0.468 RESID 86 (E): N 118.561 118.561 120.697 -2.136 RESID 86 (E): HA 4.211 4.211 4.013 0.198 RESID 86 (E): CA 58.403 58.403 59.017 -0.614 RESID 86 (E): CB 30.150 30.150 29.296 0.854 RESID 86 (E): H 7.788 7.788 8.103 -0.315 RESID 87 (C): N 115.977 115.977 118.236 -2.259 RESID 87 (C): HA 4.534 4.534 4.179 0.355 RESID 87 (C): CA 60.840 60.840 64.745 -3.905 RESID 87 (C): CB 29.156 29.156 27.853 1.303 RESID 87 (C): H 7.906 7.906 8.527 -0.621 RESID 88 (I): N 117.140 117.140 116.728 0.412 RESID 88 (I): HA 3.651 3.651 4.201 -0.550 RESID 88 (I): CA 65.618 65.618 64.254 1.364 RESID 88 (I): CB 38.409 38.409 37.352 1.057 RESID 88 (I): H 7.439 7.439 8.338 -0.899 RESID 89 (G): N 103.966 103.966 107.080 -3.114 RESID 89 (G): CA 45.438 45.438 46.489 -1.051 RESID 89 (G): H 8.076 8.076 7.672 0.404 RESID 90 (Y): N 117.134 117.134 119.339 -2.205 RESID 90 (Y): HA 3.754 3.754 4.309 -0.555 RESID 90 (Y): CA 58.747 58.747 60.208 -1.461 RESID 90 (Y): CB 36.461 36.461 38.645 -2.184 RESID 90 (Y): H 7.435 7.435 7.184 0.251 RESID 91 (F): N 117.317 117.317 118.549 -1.232 RESID 91 (F): HA 4.509 4.509 4.193 0.316 RESID 91 (F): CA 56.909 56.909 59.355 -2.446 RESID 91 (F): CB 42.589 42.589 39.252 3.337 RESID 91 (F): H 7.426 7.426 7.730 -0.304 RESID 92 (S): HA 4.602 4.602 4.567 0.035 RESID 92 (S): H 8.646 8.646 8.788 -0.142 RESID 93 (E): N 121.680 121.680 119.818 1.862 RESID 93 (E): HA 4.887 4.887 4.690 0.197 RESID 93 (E): CA 53.750 53.750 53.272 0.478 RESID 93 (E): CB 31.179 31.179 31.988 -0.809 RESID 93 (E): H 8.049 8.049 7.906 0.143 RESID 94 (P): HA 4.845 4.845 4.441 0.404 RESID 94 (P): CA 64.039 64.039 63.339 0.700 RESID 94 (P): CB 31.436 31.436 32.083 -0.647 RESID 95 (F): N 121.556 121.556 119.077 2.479 RESID 95 (F): HA 5.059 5.059 5.158 -0.099 RESID 95 (F): CA 54.374 54.374 55.416 -1.042 RESID 95 (F): CB 42.574 42.574 41.730 0.844 RESID 95 (F): H 8.671 8.671 8.079 0.592 RESID 96 (L): N 121.432 121.432 121.826 -0.394 RESID 96 (L): HA 4.588 4.588 4.981 -0.393 RESID 96 (L): CA 53.868 53.868 53.594 0.274 RESID 96 (L): CB 44.598 44.598 44.108 0.489 RESID 96 (L): H 8.198 8.198 9.168 -0.970 RESID 97 (V): N 126.078 126.078 125.656 0.422 RESID 97 (V): HA 5.086 5.086 4.422 0.664 RESID 97 (V): CA 61.380 61.380 61.492 -0.112 RESID 97 (V): CB 33.388 33.388 33.547 -0.159 RESID 97 (V): H 9.421 9.421 9.061 0.360 RESID 98 (V): N 123.693 123.693 120.035 3.658 RESID 98 (V): HA 4.919 4.919 4.812 0.107 RESID 98 (V): CA 59.293 59.293 58.985 0.308 RESID 98 (V): CB 35.492 35.492 35.350 0.142 RESID 98 (V): H 9.114 9.114 7.906 1.208 RESID 99 (S): N 118.500 118.500 115.836 2.664 RESID 99 (S): HA 4.687 4.687 5.089 -0.402 RESID 99 (S): CA 58.438 58.438 57.012 1.426 RESID 99 (S): CB 63.916 63.916 65.077 -1.161 RESID 99 (S): H 7.687 7.687 8.437 -0.750 RESID 100 (S): N 111.974 111.974 116.970 -4.996 RESID 100 (S): HA 4.049 4.049 4.341 -0.292 RESID 100 (S): CA 58.854 58.854 60.260 -1.406 RESID 100 (S): CB 64.005 64.005 63.178 0.827 RESID 100 (S): H 7.671 7.671 8.942 -1.271 RESID 101 (D): N 115.977 115.977 116.965 -0.988 RESID 101 (D): HA 4.604 4.604 4.758 -0.154 RESID 101 (D): CA 51.985 51.985 51.947 0.039 RESID 101 (D): CB 40.731 40.731 40.305 0.426 RESID 101 (D): H 7.666 7.666 7.917 -0.251 RESID 102 (L): N 117.011 117.011 121.695 -4.684 RESID 102 (L): HA 4.529 4.529 4.229 0.300 RESID 102 (L): CA 54.199 54.199 56.361 -2.162 RESID 102 (L): CB 44.314 44.314 42.767 1.547 RESID 102 (L): H 6.296 6.296 7.404 -1.108 RESID 103 (I): HA 4.290 4.290 4.545 -0.255 RESID 103 (I): H 8.495 8.495 7.836 0.659 RESID 104 (N): HA 4.712 4.712 4.627 0.085 RESID 104 (N): CA 53.430 53.430 54.457 -1.027 RESID 104 (N): CB 38.660 38.660 39.207 -0.547 RESID 104 (N): H 8.043 8.043 8.703 -0.660 RESID 105 (L): HA 5.089 5.089 4.137 0.952 RESID 105 (L): CA 53.310 53.310 56.566 -3.256 RESID 105 (L): CB 46.215 46.215 41.221 4.994 RESID 105 (L): H 8.469 8.469 8.751 -0.282 RESID 106 (K): HA 4.286 4.286 4.382 -0.096 RESID 106 (K): CA 56.840 56.840 56.986 -0.146 RESID 106 (K): CB 32.830 32.830 32.213 0.617 RESID 106 (K): H 9.287 9.287 8.045 1.242 RESID 107 (S): N 118.638 118.638 115.066 3.572 RESID 107 (S): HA 3.986 3.986 4.108 -0.122 RESID 107 (S): CA 58.570 58.570 61.785 -3.215 RESID 107 (S): H 8.600 8.600 8.779 -0.179 RESID 108 (K): N 118.990 118.990 120.091 -1.101 RESID 108 (K): HA 3.960 3.960 4.483 -0.523 RESID 108 (K): CA 59.433 59.433 58.238 1.195 RESID 108 (K): CB 31.959 31.959 32.114 -0.155 RESID 108 (K): H 6.275 6.275 7.675 -1.400 RESID 109 (I): N 118.431 118.431 121.057 -2.626 RESID 109 (I): HA 3.862 3.862 3.837 0.025 RESID 109 (I): CA 62.903 62.903 62.888 0.015 RESID 109 (I): CB 37.931 37.931 36.846 1.085 RESID 109 (I): H 6.857 6.857 7.967 -1.110 RESID 110 (I): N 119.852 119.852 119.976 -0.124 RESID 110 (I): HA 3.385 3.385 3.582 -0.197 RESID 110 (I): CA 64.875 64.875 65.800 -0.925 RESID 110 (I): CB 37.204 37.204 37.563 -0.359 RESID 110 (I): H 7.420 7.420 7.524 -0.104 RESID 111 (N): N 117.216 117.216 118.832 -1.616 RESID 111 (N): HA 4.191 4.191 4.373 -0.182 RESID 111 (N): CA 55.677 55.677 56.551 -0.874 RESID 111 (N): CB 36.734 36.734 38.238 -1.504 RESID 111 (N): H 8.428 8.428 7.681 0.747 RESID 112 (S): N 114.401 114.401 116.334 -1.933 RESID 112 (S): HA 4.319 4.319 4.239 0.080 RESID 112 (S): CA 61.571 61.571 62.726 -1.155 RESID 112 (S): CB 62.604 62.604 63.184 -0.580 RESID 112 (S): H 7.696 7.696 8.069 -0.373 RESID 113 (I): N 125.705 125.705 119.965 5.740 RESID 113 (I): HA 3.560 3.560 4.049 -0.489 RESID 113 (I): CA 65.327 65.327 64.707 0.620 RESID 113 (I): CB 38.280 38.280 37.535 0.745 RESID 113 (I): H 7.871 7.871 8.509 -0.638 RESID 114 (V): N 119.594 119.594 122.176 -2.582 RESID 114 (V): HA 3.245 3.245 3.774 -0.529 RESID 114 (V): CA 67.082 67.082 68.133 -1.051 RESID 114 (V): CB 32.242 32.242 31.361 0.881 RESID 114 (V): H 7.965 7.965 7.879 0.086 RESID 115 (D): N 115.590 115.590 120.062 -4.472 RESID 115 (D): HA 4.492 4.492 4.382 0.110 RESID 115 (D): CA 56.956 56.956 57.943 -0.987 RESID 115 (D): CB 39.678 39.678 40.798 -1.120 RESID 115 (D): H 8.170 8.170 8.058 0.112 RESID 116 (Y): N 122.848 122.848 122.066 0.782 RESID 116 (Y): HA 4.138 4.138 4.192 -0.054 RESID 116 (Y): CA 61.345 61.345 61.858 -0.513 RESID 116 (Y): CB 38.351 38.351 38.673 -0.322 RESID 116 (Y): H 8.421 8.421 8.337 0.084 RESID 117 (F): N 118.351 118.351 120.549 -2.198 RESID 117 (F): HA 3.801 3.801 3.990 -0.189 RESID 117 (F): CA 62.315 62.315 62.028 0.287 RESID 117 (F): CB 38.226 38.226 38.920 -0.694 RESID 117 (F): H 8.552 8.552 8.967 -0.415 RESID 118 (Y): N 114.815 114.815 118.290 -3.475 RESID 118 (Y): HA 4.041 4.041 3.887 0.154 RESID 118 (Y): CA 61.353 61.353 62.430 -1.077 RESID 118 (Y): CB 36.770 36.770 37.770 -1.000 RESID 118 (Y): H 7.819 7.819 8.629 -0.810 RESID 119 (C): N 120.627 120.627 118.505 2.122 RESID 119 (C): HA 4.094 4.094 4.001 0.093 RESID 119 (C): CA 62.453 62.453 64.718 -2.264 RESID 119 (C): CB 25.998 25.998 27.178 -1.180 RESID 119 (C): H 8.122 8.122 8.090 0.032 RESID 120 (I): N 119.206 119.206 120.526 -1.320 RESID 120 (I): HA 3.726 3.726 3.355 0.371 RESID 120 (I): CA 63.327 63.327 65.317 -1.990 RESID 120 (I): CB 36.492 36.492 37.532 -1.040 RESID 120 (I): H 8.171 8.171 8.055 0.116 RESID 121 (K): N 121.531 121.531 120.049 1.482 RESID 121 (K): HA 3.726 3.726 4.212 -0.486 RESID 121 (K): CA 56.852 56.852 58.593 -1.741 RESID 121 (K): CB 31.927 31.927 31.608 0.319 RESID 121 (K): H 7.938 7.938 7.858 0.080 RESID 122 (A): N 117.855 117.855 122.673 -4.818 RESID 122 (A): HA 4.048 4.048 4.081 -0.033 RESID 122 (A): CA 53.574 53.574 54.542 -0.968 RESID 122 (A): CB 18.026 18.026 18.526 -0.500 RESID 122 (A): H 7.170 7.170 7.800 -0.630 RESID 123 (K): N 116.107 116.107 116.409 -0.302 RESID 123 (K): HA 4.231 4.231 4.227 0.004 RESID 123 (K): CA 57.413 57.413 57.616 -0.203 RESID 123 (K): CB 33.662 33.662 33.461 0.201 RESID 123 (K): H 7.107 7.107 7.642 -0.535 RESID 124 (T): N 113.283 113.283 116.822 -3.539 RESID 124 (T): HA 4.622 4.622 4.738 -0.116 RESID 124 (T): CA 57.443 57.443 59.395 -1.952 RESID 124 (T): CB 69.312 69.312 69.892 -0.581 RESID 124 (T): H 8.475 8.475 8.024 0.451 RESID 125 (P): HA 4.612 4.612 4.339 0.273 RESID 125 (P): CA 64.175 64.175 64.366 -0.191 RESID 125 (P): CB 31.958 31.958 31.927 0.031 RESID 126 (D): N 115.073 115.073 117.147 -2.074 RESID 126 (D): HA 4.401 4.401 4.413 -0.012 RESID 126 (D): CA 53.385 53.385 55.517 -2.132 RESID 126 (D): CB 39.485 39.485 40.862 -1.377 RESID 126 (D): H 8.228 8.228 8.149 0.079 RESID 127 (V): N 120.369 120.369 119.684 0.685 RESID 127 (V): HA 3.456 3.456 3.999 -0.543 RESID 127 (V): CA 64.922 64.922 62.363 2.559 RESID 127 (V): CB 31.670 31.670 31.872 -0.202 RESID 127 (V): H 7.533 7.533 7.199 0.334 RESID 128 (E): N 124.563 124.563 127.471 -2.908 RESID 128 (E): HA 4.396 4.396 4.614 -0.218 RESID 128 (E): CA 55.677 55.677 55.296 0.381 RESID 128 (E): CB 33.491 33.491 31.100 2.391 RESID 128 (E): H 8.394 8.394 8.146 0.248 RESID 129 (A): N 120.240 120.240 120.632 -0.392 RESID 129 (A): HA 4.746 4.746 5.038 -0.292 RESID 129 (A): CA 50.489 50.489 50.630 -0.141 RESID 129 (A): CB 22.559 22.559 22.787 -0.228 RESID 129 (A): H 8.072 8.072 7.665 0.407 RESID 130 (L): N 121.224 121.224 122.283 -1.059 RESID 130 (L): HA 5.239 5.239 5.203 0.036 RESID 130 (L): CA 52.689 52.689 54.164 -1.475 RESID 130 (L): CB 49.147 49.147 47.686 1.461 RESID 130 (L): H 9.174 9.174 8.843 0.331 RESID 131 (A): N 130.500 130.500 126.325 4.175 RESID 131 (A): HA 4.968 4.968 4.879 0.089 RESID 131 (A): CA 50.489 50.489 50.986 -0.497 RESID 131 (A): CB 20.076 20.076 22.109 -2.033 RESID 131 (A): H 9.010 9.010 9.085 -0.075 RESID 132 (V): N 122.575 122.575 124.533 -1.958 RESID 132 (V): HA 4.719 4.719 5.120 -0.401 RESID 132 (V): CA 61.996 61.996 61.390 0.606 RESID 132 (V): CB 31.226 31.226 32.532 -1.306 RESID 132 (V): H 7.451 7.451 8.084 -0.633 RESID 133 (M): N 127.214 127.214 125.288 1.926 RESID 133 (M): HA 5.283 5.283 5.290 -0.007 RESID 133 (M): CA 53.187 53.187 54.531 -1.344 RESID 133 (M): CB 37.536 37.536 37.051 0.485 RESID 133 (M): H 9.226 9.226 9.117 0.109 RESID 134 (I): N 119.296 119.296 113.422 5.874 RESID 134 (I): HA 5.301 5.301 4.837 0.464 RESID 134 (I): CA 57.053 57.053 57.654 -0.601 RESID 134 (I): CB 41.972 41.972 40.610 1.362 RESID 134 (I): H 9.242 9.242 8.502 0.740 RESID 135 (P): HA 4.615 4.615 4.439 0.176 RESID 135 (P): CA 63.400 63.400 63.057 0.343 RESID 135 (P): CB 32.401 32.401 31.905 0.496 RESID 136 (K): N 123.856 123.856 124.442 -0.586 RESID 136 (K): HA 3.872 3.872 3.975 -0.103 RESID 136 (K): CA 59.501 59.501 58.751 0.750 RESID 136 (K): CB 32.343 32.343 32.054 0.289 RESID 136 (K): H 8.483 8.483 8.435 0.048 RESID 137 (E): N 116.091 116.091 117.785 -1.694 RESID 137 (E): HA 4.091 4.091 4.110 -0.019 RESID 137 (E): CA 58.346 58.346 58.629 -0.283 RESID 137 (E): CB 28.428 28.428 29.496 -1.068 RESID 137 (E): H 9.133 9.133 8.452 0.681 RESID 138 (K): N 116.786 116.786 115.532 1.254 RESID 138 (K): HA 4.228 4.228 4.262 -0.034 RESID 138 (K): CA 54.977 54.977 56.563 -1.586 RESID 138 (K): CB 32.702 32.702 32.948 -0.246 RESID 138 (K): H 7.774 7.774 7.525 0.249 RESID 139 (Y): N 122.480 122.480 124.857 -2.377 RESID 139 (Y): HA 4.613 4.613 4.524 0.089 RESID 139 (Y): CA 55.646 55.646 56.136 -0.490 RESID 139 (Y): CB 40.911 40.911 39.360 1.551 RESID 139 (Y): H 7.655 7.655 7.438 0.217 RESID 140 (P): HA 4.251 4.251 4.357 -0.106 RESID 140 (P): CA 63.487 63.487 64.118 -0.631 RESID 140 (P): CB 31.343 31.343 32.062 -0.719 RESID 141 (N): N 116.401 116.401 114.678 1.723 RESID 141 (N): HA 4.789 4.789 5.054 -0.265 RESID 141 (N): CA 51.804 51.804 49.428 2.376 RESID 141 (N): CB 38.580 38.580 38.125 0.455 RESID 141 (N): H 7.696 7.696 7.725 -0.029 RESID 142 (P): HA 4.425 4.425 4.839 -0.414 RESID 142 (P): CA 63.300 63.300 62.707 0.593 RESID 142 (P): CB 31.635 31.635 32.969 -1.334 RESID 143 (S): H 8.316 8.316 8.160 0.156 RESID 145 (D): HA 4.620 4.620 4.701 -0.081 RESID 145 (D): CA 54.520 54.520 54.776 -0.256 RESID 145 (D): CB 40.700 40.700 41.383 -0.683 RESID 145 (D): H 8.356 8.356 8.528 -0.172 RESID 146 (F): HA 4.624 4.624 4.159 0.465 RESID 146 (F): CA 58.250 58.250 58.856 -0.606 RESID 146 (F): H 8.446 8.446 8.758 -0.312 RESID 147 (N): HA 4.710 4.710 4.441 0.269 RESID 147 (N): CA 53.430 53.430 55.478 -2.048 RESID 147 (N): CB 38.660 38.660 38.903 -0.243 RESID 147 (N): H 8.396 8.396 7.894 0.502 RESID 148 (G): CA 45.355 45.355 45.752 -0.397 RESID 148 (G): H 9.112 9.112 8.643 0.469 RESID 149 (L): N 121.919 121.919 119.203 2.716 RESID 149 (L): HA 4.948 4.948 4.678 0.270 RESID 149 (L): CA 53.188 53.188 53.647 -0.459 RESID 149 (L): CB 45.563 45.563 44.025 1.538 RESID 149 (L): H 7.665 7.665 7.392 0.273 RESID 150 (V): N 121.919 121.919 114.016 7.903 RESID 150 (V): HA 4.591 4.591 4.574 0.017 RESID 150 (V): CA 58.216 58.216 57.882 0.334 RESID 150 (V): CB 34.491 34.491 34.406 0.085 RESID 150 (V): H 9.516 9.516 7.959 1.557 RESID 151 (P): HA 4.769 4.769 4.492 0.277 RESID 151 (P): CA 63.308 63.308 62.605 0.703 RESID 151 (P): CB 31.701 31.701 32.121 -0.420 RESID 152 (A): N 123.469 123.469 123.829 -0.360 RESID 152 (A): HA 4.302 4.302 4.501 -0.199 RESID 152 (A): CA 52.261 52.261 51.625 0.636 RESID 152 (A): CB 20.082 20.082 20.919 -0.837 RESID 152 (A): H 8.450 8.450 8.599 -0.149 RESID 153 (G): N 102.053 102.053 106.579 -4.526 RESID 153 (G): CA 45.349 45.349 45.697 -0.348 RESID 153 (G): H 8.112 8.112 7.934 0.178 RESID 154 (I): N 116.269 116.269 116.611 -0.342 RESID 154 (I): HA 4.979 4.979 5.096 -0.117 RESID 154 (I): CA 59.505 59.505 58.870 0.635 RESID 154 (I): CB 41.582 41.582 41.713 -0.131 RESID 154 (I): H 6.960 6.960 7.910 -0.950 RESID 155 (N): N 122.369 122.369 118.499 3.870 RESID 155 (N): HA 5.460 5.460 5.266 0.194 RESID 155 (N): CA 51.908 51.908 51.824 0.084 RESID 155 (N): CB 42.687 42.687 42.718 -0.031 RESID 155 (N): H 8.647 8.647 8.845 -0.198 RESID 156 (V): N 121.209 121.209 120.884 0.325 RESID 156 (V): HA 4.619 4.619 4.334 0.285 RESID 156 (V): CA 61.320 61.320 61.162 0.158 RESID 156 (V): CB 32.484 32.484 33.510 -1.026 RESID 156 (V): H 9.138 9.138 8.738 0.400 RESID 157 (V): N 123.122 123.122 121.725 1.397 RESID 157 (V): HA 4.352 4.352 4.549 -0.197 RESID 157 (V): CA 59.461 59.461 58.780 0.681 RESID 157 (V): CB 34.948 34.948 35.269 -0.321 RESID 157 (V): H 8.307 8.307 8.189 0.118 RESID 158 (S): N 117.209 117.209 116.028 1.181 RESID 158 (S): HA 4.634 4.634 4.710 -0.076 RESID 158 (S): CA 58.404 58.404 54.136 4.268 RESID 158 (S): CB 62.493 62.493 64.439 -1.946 RESID 158 (S): H 8.989 8.989 8.456 0.533 RESID 159 (P): HA 4.665 4.665 4.659 0.006 RESID 159 (P): CA 61.827 61.827 62.629 -0.802 RESID 159 (P): CB 27.797 27.797 30.047 -2.250 RESID 160 (K): N 123.495 123.495 120.863 2.632 RESID 160 (K): HA 4.381 4.381 4.250 0.131 RESID 160 (K): CA 54.045 54.045 54.159 -0.114 RESID 160 (K): CB 34.517 34.517 33.206 1.311 RESID 160 (K): H 8.182 8.182 8.137 0.045 RESID 161 (H): HA 4.574 4.574 4.587 -0.013 RESID 161 (H): CA 55.931 55.931 56.701 -0.770 RESID 161 (H): CB 30.982 30.982 30.524 0.458 RESID 161 (H): H 8.276 8.276 8.448 -0.172 RESID 162 (G): CA 45.330 45.330 44.201 1.129 RESID 162 (G): H 8.366 8.366 7.791 0.575 RESID 163 (Y): HA 4.166 4.166 4.717 -0.551 RESID 163 (Y): CA 59.090 59.090 57.806 1.284 RESID 163 (Y): CB 38.282 38.282 39.553 -1.271 RESID 163 (Y): H 8.396 8.396 8.304 0.092 RESID 164 (Q): N 125.333 125.333 122.587 2.746 RESID 164 (Q): HA 4.390 4.390 4.699 -0.309 RESID 164 (Q): CA 53.771 53.771 54.347 -0.576 RESID 164 (Q): CB 30.506 30.506 30.805 -0.299 RESID 164 (Q): H 7.442 7.442 8.408 -0.966 RESID 165 (K): N 124.316 124.316 121.126 3.190 RESID 165 (K): HA 4.068 4.068 4.121 -0.053 RESID 165 (K): CA 57.149 57.149 57.206 -0.057 RESID 165 (K): CB 31.809 31.809 33.190 -1.381 RESID 165 (K): H 8.743 8.743 8.671 0.072 RESID 166 (E): N 130.650 130.650 125.511 5.139 RESID 166 (E): HA 4.984 4.984 4.666 0.318 RESID 166 (E): CA 54.657 54.657 54.673 -0.016 RESID 166 (E): CB 33.976 33.976 32.317 1.659 RESID 166 (E): H 8.373 8.373 8.491 -0.118 RESID 167 (E): N 125.631 125.631 125.605 0.026 RESID 167 (E): HA 4.721 4.721 4.615 0.106 RESID 167 (E): CA 54.138 54.138 54.331 -0.193 RESID 167 (E): CB 32.866 32.866 32.724 0.142 RESID 167 (E): H 8.147 8.147 8.905 -0.758 RESID 168 (I): N 119.469 119.469 121.112 -1.643 RESID 168 (I): HA 5.014 5.014 4.678 0.336 RESID 168 (I): CA 59.756 59.756 59.828 -0.072 RESID 168 (I): CB 40.697 40.697 38.844 1.853 RESID 168 (I): H 8.701 8.701 8.485 0.216 RESID 169 (M): N 126.600 126.600 127.839 -1.239 RESID 169 (M): HA 4.477 4.477 4.835 -0.358 RESID 169 (M): CA 53.990 53.990 54.330 -0.339 RESID 169 (M): CB 35.624 35.624 36.664 -1.040 RESID 169 (M): H 8.572 8.572 9.041 -0.469 RESID 170 (V): N 127.817 127.817 126.020 1.797 RESID 170 (V): HA 4.669 4.669 5.362 -0.693 RESID 170 (V): CA 61.385 61.385 60.391 0.994 RESID 170 (V): CB 32.155 32.155 32.425 -0.270 RESID 170 (V): H 8.467 8.467 8.337 0.130 RESID 171 (I): N 123.817 123.817 123.594 0.223 RESID 171 (I): HA 4.530 4.530 4.660 -0.130 RESID 171 (I): CA 59.261 59.261 59.132 0.129 RESID 171 (I): CB 40.834 40.834 40.215 0.619 RESID 171 (I): H 8.670 8.670 8.077 0.593 RESID 172 (D): N 121.727 121.727 118.692 3.035 RESID 172 (D): HA 4.706 4.706 4.609 0.097 RESID 172 (D): CA 52.445 52.445 53.821 -1.376 RESID 172 (D): CB 40.420 40.420 41.504 -1.084 RESID 172 (D): H 8.338 8.338 8.604 -0.266 RESID 173 (E): N 117.527 117.527 119.249 -1.722 RESID 173 (E): HA 4.426 4.426 4.463 -0.037 RESID 173 (E): CA 54.088 54.088 55.156 -1.068 RESID 173 (E): CB 33.002 33.002 31.102 1.899 RESID 173 (E): H 7.064 7.064 7.918 -0.854 RESID 174 (L): N 120.885 120.885 123.332 -2.447 RESID 174 (L): HA 4.222 4.222 4.566 -0.344 RESID 174 (L): CA 54.938 54.938 53.880 1.058 RESID 174 (L): CB 41.212 41.212 42.827 -1.615 RESID 174 (L): H 8.381 8.381 8.596 -0.215 RESID 175 (I): N 126.439 126.439 116.512 9.927 RESID 175 (I): HA 4.455 4.455 4.433 0.022 RESID 175 (I): CA 60.295 60.295 59.981 0.314 RESID 175 (I): CB 40.030 40.030 40.971 -0.942 RESID 175 (I): H 6.744 6.744 7.996 -1.252 RESID 176 (F): HA 4.624 4.624 4.569 0.055 RESID 176 (F): CA 58.250 58.250 57.081 1.169 RESID 176 (F): H 8.446 8.446 8.555 -0.109 RESID 177 (N): HA 4.710 4.710 5.142 -0.432 RESID 177 (N): CA 53.430 53.430 52.528 0.902 RESID 177 (N): CB 38.660 38.660 39.546 -0.886 RESID 177 (N): H 8.396 8.396 8.270 0.126 RESID 178 (I): HA 3.921 3.921 4.318 -0.397 RESID 178 (I): H 8.286 8.286 8.528 -0.242 RESID 179 (N): HA 4.826 4.826 4.796 0.030 RESID 179 (N): CA 53.430 53.430 54.195 -0.765 RESID 179 (N): CB 41.458 41.458 41.148 0.310 RESID 179 (N): H 8.552 8.552 9.047 -0.495 RESID 180 (T): N 109.911 109.911 107.731 2.180 RESID 180 (T): HA 4.763 4.763 4.742 0.021 RESID 180 (T): CA 59.450 59.450 60.510 -1.060 RESID 180 (T): CB 73.234 73.234 71.750 1.484 RESID 180 (T): H 8.459 8.459 7.507 0.952 RESID 181 (K): N 126.333 126.333 121.744 4.589 RESID 181 (K): HA 3.870 3.870 3.918 -0.048 RESID 181 (K): CA 59.578 59.578 61.054 -1.476 RESID 181 (K): CB 32.397 32.397 32.022 0.375 RESID 181 (K): H 9.532 9.532 8.657 0.875 RESID 182 (D): HA 4.624 4.624 4.344 0.280 RESID 182 (D): CA 57.144 57.144 57.923 -0.779 RESID 182 (D): CB 41.776 41.776 40.270 1.506 RESID 182 (D): H 8.445 8.445 8.398 0.047 RESID 183 (D): N 121.015 121.015 120.829 0.186 RESID 183 (D): HA 4.549 4.549 4.398 0.151 RESID 183 (D): CA 56.970 56.970 56.748 0.222 RESID 183 (D): CB 41.745 41.745 41.036 0.709 RESID 183 (D): H 7.791 7.791 7.764 0.027 RESID 184 (L): N 119.693 119.693 121.314 -1.621 RESID 184 (L): HA 3.958 3.958 3.959 -0.001 RESID 184 (L): CA 57.895 57.895 58.116 -0.221 RESID 184 (L): CB 41.418 41.418 41.931 -0.513 RESID 184 (L): H 7.540 7.540 8.221 -0.681 RESID 185 (K): N 118.302 118.302 119.057 -0.755 RESID 185 (K): HA 4.095 4.095 4.241 -0.146 RESID 185 (K): CA 58.644 58.644 59.211 -0.567 RESID 185 (K): CB 31.609 31.609 32.261 -0.652 RESID 185 (K): H 7.488 7.488 7.844 -0.356 RESID 186 (L): N 120.756 120.756 120.222 0.534 RESID 186 (L): HA 4.065 4.065 3.950 0.115 RESID 186 (L): CA 57.496 57.496 57.848 -0.352 RESID 186 (L): CB 41.197 41.197 41.585 -0.388 RESID 186 (L): H 7.462 7.462 7.854 -0.392 RESID 187 (A): N 119.852 119.852 120.629 -0.777 RESID 187 (A): HA 3.778 3.778 3.455 0.323 RESID 187 (A): CA 54.941 54.941 55.103 -0.162 RESID 187 (A): CB 19.228 19.228 18.257 0.971 RESID 187 (A): H 8.406 8.406 8.252 0.154 RESID 188 (E): N 115.977 115.977 118.188 -2.211 RESID 188 (E): HA 3.721 3.721 3.956 -0.235 RESID 188 (E): CA 59.852 59.852 58.802 1.050 RESID 188 (E): CB 29.545 29.545 29.492 0.053 RESID 188 (E): H 7.961 7.961 7.940 0.021 RESID 189 (M): N 116.365 116.365 118.371 -2.006 RESID 189 (M): HA 4.070 4.070 4.250 -0.180 RESID 189 (M): CA 58.132 58.132 58.715 -0.584 RESID 189 (M): CB 32.095 32.095 32.900 -0.805 RESID 189 (M): H 7.425 7.425 8.227 -0.802 RESID 190 (L): N 119.569 119.569 119.293 0.276 RESID 190 (L): HA 3.976 3.976 4.194 -0.218 RESID 190 (L): CA 57.053 57.053 57.694 -0.641 RESID 190 (L): CB 42.070 42.070 40.471 1.599 RESID 190 (L): H 7.997 7.997 7.861 0.136 RESID 191 (L): N 119.445 119.445 120.663 -1.218 RESID 191 (L): HA 4.097 4.097 3.810 0.287 RESID 191 (L): CA 56.930 56.930 58.131 -1.201 RESID 191 (L): CB 41.898 41.898 41.189 0.709 RESID 191 (L): H 8.042 8.042 7.452 0.590 RESID 192 (K): N 118.873 118.873 118.273 0.600 RESID 192 (K): HA 4.211 4.211 3.977 0.234 RESID 192 (K): CA 58.631 58.631 59.284 -0.653 RESID 192 (K): CB 32.149 32.149 32.376 -0.227 RESID 192 (K): H 7.810 7.810 7.457 0.353 RESID 193 (K): HA 4.191 4.191 4.059 0.132 RESID 193 (K): CA 57.242 57.242 59.147 -1.905 RESID 193 (K): CB 32.283 32.283 32.508 -0.225 RESID 193 (K): H 8.189 8.189 7.937 0.252 RESID 194 (D): N 119.336 119.336 118.394 0.942 RESID 194 (D): HA 4.647 4.647 4.654 -0.007 RESID 194 (D): CA 54.426 54.426 55.957 -1.531 RESID 194 (D): CB 41.215 41.215 40.616 0.599 RESID 194 (D): H 7.893 7.893 8.598 -0.705 RESID 195 (G): N 108.357 108.357 107.598 0.759 RESID 195 (G): CA 45.373 45.373 44.746 0.627 RESID 195 (G): H 8.015 8.015 7.668 0.347 N HA C CA CB H RESID 3 (A): -3.768 1.068 ----- -0.769 3.419 -0.075 RESID 4 (L): -2.823 -0.053 ----- -0.906 0.830 0.839 RESID 5 (I): -3.292 0.363 ----- -0.856 -0.051 0.153 RESID 6 (M): 0.299 -0.717 ----- 0.171 -0.197 -0.109 RESID 7 (A): 2.782 -0.120 ----- -0.069 -0.977 -0.535 RESID 8 (G): -5.174 ----- ----- 0.438 ----- 0.229 RESID 20 (P): ----- -0.099 ----- 0.188 0.083 ----- RESID 21 (L): -7.473 0.007 ----- -1.208 -0.269 -0.241 RESID 22 (I): 0.907 -0.336 ----- 1.275 0.244 -0.005 RESID 23 (K): -4.091 0.113 ----- -1.149 0.233 -0.408 RESID 24 (L): -0.813 -0.040 ----- -0.323 -0.280 0.015 RESID 25 (C): ----- -0.060 ----- -0.982 -0.627 -1.094 RESID 26 (G): ----- ----- ----- 0.391 ----- 0.113 RESID 27 (R): -1.109 0.089 ----- -0.834 -1.538 -0.438 RESID 28 (C): 1.798 -0.369 ----- -0.299 -1.320 -0.172 RESID 29 (L): 2.224 0.085 ----- 0.594 -0.582 0.278 RESID 30 (I): -6.869 0.470 ----- -1.276 0.896 1.223 RESID 31 (D): 2.042 -0.235 ----- -0.754 -0.482 0.321 RESID 32 (Y): -3.688 -0.107 ----- -0.702 -1.739 -0.039 RESID 33 (V): 2.673 0.366 ----- -1.679 1.025 -0.176 RESID 34 (V): -2.649 -0.423 ----- 0.664 1.203 -0.297 RESID 35 (S): -5.341 -0.100 ----- -0.066 -0.175 -0.650 RESID 36 (P): ----- -0.025 ----- -0.476 -1.216 ----- RESID 37 (L): -0.936 -0.248 ----- 0.331 0.043 -0.563 RESID 38 (L): 2.276 -0.009 ----- -0.614 0.135 -0.282 RESID 39 (K): 0.828 0.189 ----- -1.221 -0.014 -1.024 RESID 40 (S): 0.370 0.218 ----- 0.749 1.267 -0.144 RESID 41 (K): -5.552 0.191 ----- -1.023 -0.411 0.557 RESID 42 (V): 1.889 0.416 ----- -0.804 -0.755 0.626 RESID 43 (N): -3.617 0.192 ----- -0.207 -1.297 0.048 RESID 44 (N): 0.259 -0.148 ----- -0.380 -0.350 0.138 RESID 45 (I): -0.104 -0.225 ----- 1.642 2.896 -0.330 RESID 46 (F): -0.699 -0.071 ----- -1.027 0.387 -0.128 RESID 47 (I): -4.037 -0.094 ----- 0.213 0.023 -0.089 RESID 48 (A): -1.436 0.097 ----- -0.197 -0.425 -0.015 RESID 49 (T): -2.753 -0.983 ----- 0.372 -1.528 -0.609 RESID 50 (S): 0.391 -0.107 ----- 1.946 2.668 0.121 RESID 51 (P): ----- 0.132 ----- -0.275 -0.479 ----- RESID 52 (N): -2.521 -0.010 ----- -0.477 0.454 -0.440 RESID 53 (T): -0.642 -0.109 ----- -1.108 0.009 -0.083 RESID 54 (P): ----- -0.487 ----- 2.818 -0.820 ----- RESID 55 (K): 2.498 -0.292 ----- 0.966 -3.641 2.772 RESID 56 (T): 6.341 -0.173 ----- 0.815 -1.187 1.646 RESID 57 (K): 0.159 -0.289 ----- 0.194 -0.997 -0.266 RESID 58 (E): -0.611 -0.089 ----- -0.072 1.038 -1.263 RESID 59 (Y): -1.313 0.125 ----- -0.352 0.025 0.596 RESID 60 (I): -0.372 0.243 ----- -2.694 -1.725 0.116 RESID 61 (N): -2.559 0.035 ----- -1.207 0.358 -0.677 RESID 62 (S): -3.084 0.202 ----- -1.427 0.499 -0.147 RESID 63 (A): -1.543 0.087 ----- -0.078 -0.050 1.094 RESID 64 (Y): -1.033 0.028 ----- 1.679 -0.415 -0.070 RESID 65 (K): -1.254 -0.206 ----- 0.003 -0.158 -0.826 RESID 66 (D): -0.838 0.048 ----- 1.629 -0.005 0.191 RESID 67 (Y): 1.576 0.258 ----- -0.841 -0.750 0.027 RESID 68 (K): ----- -0.035 ----- 0.125 -0.711 -0.674 RESID 69 (N): -2.622 -0.174 ----- -0.532 -2.300 0.454 RESID 70 (I): -1.334 0.364 ----- -0.458 -1.337 -0.403 RESID 71 (V): 0.165 0.044 ----- 0.066 0.075 -0.633 RESID 72 (V): -0.554 0.129 ----- 1.082 -0.993 0.268 RESID 73 (I): 1.050 -0.353 ----- 0.281 -0.613 -0.238 RESID 74 (D): 0.024 -0.777 ----- 0.271 -0.685 -0.342 RESID 75 (T): -1.966 0.119 ----- -0.284 0.787 -0.186 RESID 76 (S): -2.723 -0.176 ----- 0.944 0.106 1.380 RESID 77 (G): -0.583 ----- ----- -0.300 ----- 0.080 RESID 78 (K): -3.176 -0.068 ----- -0.528 -0.522 1.094 RESID 79 (G): 0.572 ----- ----- 0.449 ----- -1.180 RESID 80 (Y): ----- -0.034 ----- 0.146 -0.104 -0.192 RESID 81 (I): 3.952 -0.225 ----- -1.584 -0.765 0.008 RESID 82 (E): -0.274 -0.059 ----- 0.661 -0.341 0.643 RESID 83 (D): -0.425 0.003 ----- -0.039 -1.484 0.367 RESID 84 (L): 1.481 -0.271 ----- 0.600 0.374 0.459 RESID 85 (N): -1.471 0.124 ----- -0.928 -0.122 -0.468 RESID 86 (E): -2.136 0.198 ----- -0.614 0.854 -0.315 RESID 87 (C): -2.259 0.355 ----- -3.905 1.303 -0.621 RESID 88 (I): 0.412 -0.550 ----- 1.364 1.057 -0.899 RESID 89 (G): -3.114 ----- ----- -1.051 ----- 0.404 RESID 90 (Y): -2.205 -0.555 ----- -1.461 -2.184 0.251 RESID 91 (F): -1.232 0.316 ----- -2.446 3.337 -0.304 RESID 92 (S): ----- 0.035 ----- ----- ----- -0.142 RESID 93 (E): 1.862 0.197 ----- 0.478 -0.809 0.143 RESID 94 (P): ----- 0.404 ----- 0.700 -0.647 ----- RESID 95 (F): 2.479 -0.099 ----- -1.042 0.844 0.592 RESID 96 (L): -0.394 -0.393 ----- 0.274 0.489 -0.970 RESID 97 (V): 0.422 0.664 ----- -0.112 -0.159 0.360 RESID 98 (V): 3.658 0.107 ----- 0.308 0.142 1.208 RESID 99 (S): 2.664 -0.402 ----- 1.426 -1.161 -0.750 RESID 100 (S): -4.996 -0.292 ----- -1.406 0.827 -1.271 RESID 101 (D): -0.988 -0.154 ----- 0.039 0.426 -0.251 RESID 102 (L): -4.684 0.300 ----- -2.162 1.547 -1.108 RESID 103 (I): ----- -0.255 ----- ----- ----- 0.659 RESID 104 (N): ----- 0.085 ----- -1.027 -0.547 -0.660 RESID 105 (L): ----- 0.952 ----- -3.256 4.994 -0.282 RESID 106 (K): ----- -0.096 ----- -0.146 0.617 1.242 RESID 107 (S): 3.572 -0.122 ----- -3.215 ----- -0.179 RESID 108 (K): -1.101 -0.523 ----- 1.195 -0.155 -1.400 RESID 109 (I): -2.626 0.025 ----- 0.015 1.085 -1.110 RESID 110 (I): -0.124 -0.197 ----- -0.925 -0.359 -0.104 RESID 111 (N): -1.616 -0.182 ----- -0.874 -1.504 0.747 RESID 112 (S): -1.933 0.080 ----- -1.155 -0.580 -0.373 RESID 113 (I): 5.740 -0.489 ----- 0.620 0.745 -0.638 RESID 114 (V): -2.582 -0.529 ----- -1.051 0.881 0.086 RESID 115 (D): -4.472 0.110 ----- -0.987 -1.120 0.112 RESID 116 (Y): 0.782 -0.054 ----- -0.513 -0.322 0.084 RESID 117 (F): -2.198 -0.189 ----- 0.287 -0.694 -0.415 RESID 118 (Y): -3.475 0.154 ----- -1.077 -1.000 -0.810 RESID 119 (C): 2.122 0.093 ----- -2.264 -1.180 0.032 RESID 120 (I): -1.320 0.371 ----- -1.990 -1.040 0.116 RESID 121 (K): 1.482 -0.486 ----- -1.741 0.319 0.080 RESID 122 (A): -4.818 -0.033 ----- -0.968 -0.500 -0.630 RESID 123 (K): -0.302 0.004 ----- -0.203 0.201 -0.535 RESID 124 (T): -3.539 -0.116 ----- -1.952 -0.581 0.451 RESID 125 (P): ----- 0.273 ----- -0.191 0.031 ----- RESID 126 (D): -2.074 -0.012 ----- -2.132 -1.377 0.079 RESID 127 (V): 0.685 -0.543 ----- 2.559 -0.202 0.334 RESID 128 (E): -2.908 -0.218 ----- 0.381 2.391 0.248 RESID 129 (A): -0.392 -0.292 ----- -0.141 -0.228 0.407 RESID 130 (L): -1.059 0.036 ----- -1.475 1.461 0.331 RESID 131 (A): 4.175 0.089 ----- -0.497 -2.033 -0.075 RESID 132 (V): -1.958 -0.401 ----- 0.606 -1.306 -0.633 RESID 133 (M): 1.926 -0.007 ----- -1.344 0.485 0.109 RESID 134 (I): 5.874 0.464 ----- -0.601 1.362 0.740 RESID 135 (P): ----- 0.176 ----- 0.343 0.496 ----- RESID 136 (K): -0.586 -0.103 ----- 0.750 0.289 0.048 RESID 137 (E): -1.694 -0.019 ----- -0.283 -1.068 0.681 RESID 138 (K): 1.254 -0.034 ----- -1.586 -0.246 0.249 RESID 139 (Y): -2.377 0.089 ----- -0.490 1.551 0.217 RESID 140 (P): ----- -0.106 ----- -0.631 -0.719 ----- RESID 141 (N): 1.723 -0.265 ----- 2.376 0.455 -0.029 RESID 142 (P): ----- -0.414 ----- 0.593 -1.334 ----- RESID 143 (S): ----- ----- ----- ----- ----- 0.156 RESID 145 (D): ----- -0.081 ----- -0.256 -0.683 -0.172 RESID 146 (F): ----- 0.465 ----- -0.606 ----- -0.312 RESID 147 (N): ----- 0.269 ----- -2.048 -0.243 0.502 RESID 148 (G): ----- ----- ----- -0.397 ----- 0.469 RESID 149 (L): 2.716 0.270 ----- -0.459 1.538 0.273 RESID 150 (V): 7.903 0.017 ----- 0.334 0.085 1.557 RESID 151 (P): ----- 0.277 ----- 0.703 -0.420 ----- RESID 152 (A): -0.360 -0.199 ----- 0.636 -0.837 -0.149 RESID 153 (G): -4.526 ----- ----- -0.348 ----- 0.178 RESID 154 (I): -0.342 -0.117 ----- 0.635 -0.131 -0.950 RESID 155 (N): 3.870 0.194 ----- 0.084 -0.031 -0.198 RESID 156 (V): 0.325 0.285 ----- 0.158 -1.026 0.400 RESID 157 (V): 1.397 -0.197 ----- 0.681 -0.321 0.118 RESID 158 (S): 1.181 -0.076 ----- 4.268 -1.946 0.533 RESID 159 (P): ----- 0.006 ----- -0.802 -2.250 ----- RESID 160 (K): 2.632 0.131 ----- -0.114 1.311 0.045 RESID 161 (H): ----- -0.013 ----- -0.770 0.458 -0.172 RESID 162 (G): ----- ----- ----- 1.129 ----- 0.575 RESID 163 (Y): ----- -0.551 ----- 1.284 -1.271 0.092 RESID 164 (Q): 2.746 -0.309 ----- -0.576 -0.299 -0.966 RESID 165 (K): 3.190 -0.053 ----- -0.057 -1.381 0.072 RESID 166 (E): 5.139 0.318 ----- -0.016 1.659 -0.118 RESID 167 (E): 0.026 0.106 ----- -0.193 0.142 -0.758 RESID 168 (I): -1.643 0.336 ----- -0.072 1.853 0.216 RESID 169 (M): -1.239 -0.358 ----- -0.339 -1.040 -0.469 RESID 170 (V): 1.797 -0.693 ----- 0.994 -0.270 0.130 RESID 171 (I): 0.223 -0.130 ----- 0.129 0.619 0.593 RESID 172 (D): 3.035 0.097 ----- -1.376 -1.084 -0.266 RESID 173 (E): -1.722 -0.037 ----- -1.068 1.899 -0.854 RESID 174 (L): -2.447 -0.344 ----- 1.058 -1.615 -0.215 RESID 175 (I): 9.927 0.022 ----- 0.314 -0.942 -1.252 RESID 176 (F): ----- 0.055 ----- 1.169 ----- -0.109 RESID 177 (N): ----- -0.432 ----- 0.902 -0.886 0.126 RESID 178 (I): ----- -0.397 ----- ----- ----- -0.242 RESID 179 (N): ----- 0.030 ----- -0.765 0.310 -0.495 RESID 180 (T): 2.180 0.021 ----- -1.060 1.484 0.952 RESID 181 (K): 4.589 -0.048 ----- -1.476 0.375 0.875 RESID 182 (D): ----- 0.280 ----- -0.779 1.506 0.047 RESID 183 (D): 0.186 0.151 ----- 0.222 0.709 0.027 RESID 184 (L): -1.621 -0.001 ----- -0.221 -0.513 -0.681 RESID 185 (K): -0.755 -0.146 ----- -0.567 -0.652 -0.356 RESID 186 (L): 0.534 0.115 ----- -0.352 -0.388 -0.392 RESID 187 (A): -0.777 0.323 ----- -0.162 0.971 0.154 RESID 188 (E): -2.211 -0.235 ----- 1.050 0.053 0.021 RESID 189 (M): -2.006 -0.180 ----- -0.584 -0.805 -0.802 RESID 190 (L): 0.276 -0.218 ----- -0.641 1.599 0.136 RESID 191 (L): -1.218 0.287 ----- -1.201 0.709 0.590 RESID 192 (K): 0.600 0.234 ----- -0.653 -0.227 0.353 RESID 193 (K): ----- 0.132 ----- -1.905 -0.225 0.252 RESID 194 (D): 0.942 -0.007 ----- -1.531 0.599 -0.705 RESID 195 (G): 0.759 ----- ----- 0.627 ----- 0.347 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 148 Average Difference: 0.304 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 190 Average Difference: 0.022 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 178 Average Difference: 0.261 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 166 Average Difference: 0.083 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 171 Average Difference: 0.020 +/- 0.617 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 122.446 6.930 RESID 2 (D): HA 5.596 5.596 5.390 0.206 RESID 2 (D): CA 53.836 53.836 53.405 0.431 RESID 2 (D): CB 43.829 43.829 45.550 -1.722 RESID 2 (D): H 9.699 9.699 8.232 1.467 RESID 3 (A): N 118.044 118.044 121.904 -3.860 RESID 3 (A): HA 5.754 5.754 4.725 1.029 RESID 3 (A): CA 49.866 49.866 50.590 -0.724 RESID 3 (A): CB 24.963 24.963 22.110 2.853 RESID 3 (A): H 8.944 8.944 8.976 -0.032 RESID 4 (L): N 123.662 123.662 125.632 -1.970 RESID 4 (L): HA 5.504 5.504 5.788 -0.284 RESID 4 (L): CA 52.626 52.626 53.369 -0.743 RESID 4 (L): CB 45.856 45.856 45.505 0.351 RESID 4 (L): H 9.674 9.674 8.638 1.036 RESID 5 (I): N 124.004 124.004 126.571 -2.567 RESID 5 (I): HA 4.879 4.879 4.587 0.292 RESID 5 (I): CA 59.366 59.366 60.256 -0.890 RESID 5 (I): CB 38.715 38.715 39.141 -0.426 RESID 5 (I): H 9.470 9.470 9.247 0.223 RESID 6 (M): N 126.181 126.181 128.773 -2.592 RESID 6 (M): HA 4.594 4.594 4.880 -0.286 RESID 6 (M): CA 54.699 54.699 55.310 -0.612 RESID 6 (M): CB 32.126 32.126 33.293 -1.167 RESID 6 (M): H 8.631 8.631 8.876 -0.245 RESID 7 (A): N 130.960 130.960 130.967 -0.007 RESID 7 (A): HA 4.756 4.756 4.929 -0.173 RESID 7 (A): CA 51.103 51.103 50.829 0.274 RESID 7 (A): CB 19.036 19.036 20.027 -0.991 RESID 7 (A): H 8.401 8.401 9.056 -0.655 RESID 8 (G): N 104.612 104.612 109.614 -5.002 RESID 8 (G): CA 45.373 45.373 45.089 0.284 RESID 8 (G): H 8.134 8.134 7.695 0.439 RESID 20 (P): HA 4.249 4.249 4.407 -0.158 RESID 20 (P): CA 65.266 65.266 64.121 1.145 RESID 20 (P): CB 32.111 32.111 32.011 0.100 RESID 21 (L): N 109.333 109.333 116.942 -7.609 RESID 21 (L): HA 4.285 4.285 4.269 0.016 RESID 21 (L): CA 52.514 52.514 53.719 -1.205 RESID 21 (L): CB 41.059 41.059 41.237 -0.178 RESID 21 (L): H 7.497 7.497 7.844 -0.347 RESID 22 (I): N 122.694 122.694 121.718 0.976 RESID 22 (I): HA 3.625 3.625 3.861 -0.236 RESID 22 (I): CA 62.818 62.818 61.679 1.139 RESID 22 (I): CB 38.046 38.046 37.311 0.735 RESID 22 (I): H 7.550 7.550 7.156 0.394 RESID 23 (K): N 124.165 124.165 126.240 -2.075 RESID 23 (K): HA 4.634 4.634 4.894 -0.260 RESID 23 (K): CA 55.008 55.008 55.529 -0.521 RESID 23 (K): CB 33.136 33.136 33.836 -0.700 RESID 23 (K): H 7.973 7.973 8.208 -0.235 RESID 24 (L): N 124.041 124.041 125.294 -1.253 RESID 24 (L): HA 4.688 4.688 4.780 -0.092 RESID 24 (L): CA 53.800 53.800 53.959 -0.159 RESID 24 (L): CB 44.599 44.599 45.423 -0.824 RESID 24 (L): H 9.010 9.010 9.232 -0.222 RESID 25 (C): HA 3.989 3.989 4.136 -0.147 RESID 25 (C): CA 59.797 59.797 60.381 -0.584 RESID 25 (C): CB 26.086 26.086 26.621 -0.535 RESID 25 (C): H 8.445 8.445 9.349 -0.904 RESID 26 (G): CA 45.369 45.369 44.845 0.524 RESID 26 (G): H 8.564 8.564 8.465 0.099 RESID 27 (R): N 119.594 119.594 120.254 -0.660 RESID 27 (R): HA 4.829 4.829 4.683 0.146 RESID 27 (R): CA 53.755 53.755 54.606 -0.851 RESID 27 (R): CB 32.609 32.609 33.675 -1.066 RESID 27 (R): H 7.601 7.601 7.927 -0.326 RESID 28 (C): N 121.233 121.233 118.885 2.348 RESID 28 (C): HA 4.372 4.372 4.790 -0.418 RESID 28 (C): CA 59.667 59.667 59.866 -0.199 RESID 28 (C): CB 27.708 27.708 28.757 -1.049 RESID 28 (C): H 8.541 8.541 8.511 0.030 RESID 29 (L): N 124.858 124.858 123.224 1.634 RESID 29 (L): HA 4.244 4.244 4.128 0.116 RESID 29 (L): CA 58.820 58.820 58.504 0.316 RESID 29 (L): CB 41.126 41.126 41.681 -0.555 RESID 29 (L): H 8.727 8.727 8.365 0.362 RESID 30 (I): N 113.730 113.730 119.970 -6.240 RESID 30 (I): HA 4.280 4.280 3.764 0.516 RESID 30 (I): CA 63.425 63.425 64.326 -0.901 RESID 30 (I): CB 38.230 38.230 37.413 0.817 RESID 30 (I): H 8.965 8.965 7.551 1.414 RESID 31 (D): N 123.420 123.420 121.309 2.111 RESID 31 (D): HA 4.398 4.398 4.649 -0.251 RESID 31 (D): CA 57.632 57.632 58.006 -0.374 RESID 31 (D): CB 40.161 40.161 40.944 -0.783 RESID 31 (D): H 8.086 8.086 8.483 -0.397 RESID 32 (Y): N 116.041 116.041 118.092 -2.051 RESID 32 (Y): HA 4.141 4.141 4.386 -0.245 RESID 32 (Y): CA 61.150 61.150 61.607 -0.457 RESID 32 (Y): CB 36.828 36.828 38.697 -1.869 RESID 32 (Y): H 8.007 8.007 8.022 -0.015 RESID 33 (V): N 119.618 119.618 117.569 2.049 RESID 33 (V): HA 4.027 4.027 3.777 0.250 RESID 33 (V): CA 64.307 64.307 65.781 -1.474 RESID 33 (V): CB 33.005 33.005 32.056 0.949 RESID 33 (V): H 7.584 7.584 7.847 -0.263 RESID 34 (V): N 117.527 117.527 121.073 -3.546 RESID 34 (V): HA 3.197 3.197 3.601 -0.404 RESID 34 (V): CA 67.025 67.025 66.891 0.134 RESID 34 (V): CB 31.977 31.977 31.290 0.687 RESID 34 (V): H 8.127 8.127 8.464 -0.337 RESID 35 (S): N 110.295 110.295 116.143 -5.848 RESID 35 (S): HA 4.202 4.202 4.279 -0.077 RESID 35 (S): CA 64.005 64.005 64.084 -0.079 RESID 35 (S): CB 60.590 60.590 60.764 -0.174 RESID 35 (S): H 7.718 7.718 8.264 -0.546 RESID 36 (P): HA 4.292 4.292 4.293 -0.001 RESID 36 (P): CA 65.311 65.311 65.795 -0.484 RESID 36 (P): CB 30.416 30.416 31.549 -1.133 RESID 37 (L): N 117.720 117.720 117.917 -0.197 RESID 37 (L): HA 3.907 3.907 4.115 -0.208 RESID 37 (L): CA 57.736 57.736 57.555 0.181 RESID 37 (L): CB 41.692 41.692 41.841 -0.149 RESID 37 (L): H 6.761 6.761 7.355 -0.594 RESID 38 (L): N 121.961 121.961 119.481 2.480 RESID 38 (L): HA 4.020 4.020 4.007 0.013 RESID 38 (L): CA 57.149 57.149 57.686 -0.537 RESID 38 (L): CB 42.207 42.207 42.266 -0.059 RESID 38 (L): H 8.318 8.318 8.495 -0.177 RESID 39 (K): N 115.820 115.820 115.214 0.606 RESID 39 (K): HA 4.432 4.432 4.216 0.216 RESID 39 (K): CA 55.708 55.708 56.944 -1.236 RESID 39 (K): CB 32.728 32.728 32.622 0.106 RESID 39 (K): H 6.960 6.960 7.795 -0.835 RESID 40 (S): N 117.398 117.398 116.633 0.765 RESID 40 (S): HA 4.702 4.702 4.492 0.210 RESID 40 (S): CA 58.644 58.644 57.970 0.674 RESID 40 (S): CB 65.644 65.644 64.549 1.095 RESID 40 (S): H 7.501 7.501 7.620 -0.119 RESID 41 (K): N 114.948 114.948 120.039 -5.091 RESID 41 (K): HA 4.421 4.421 4.139 0.282 RESID 41 (K): CA 56.001 56.001 57.720 -1.719 RESID 41 (K): CB 32.160 32.160 32.476 -0.316 RESID 41 (K): H 9.057 9.057 8.566 0.491 RESID 42 (V): N 121.283 121.283 118.508 2.775 RESID 42 (V): HA 4.293 4.293 3.868 0.425 RESID 42 (V): CA 62.265 62.265 63.067 -0.802 RESID 42 (V): CB 31.859 31.859 32.747 -0.888 RESID 42 (V): H 7.920 7.920 7.346 0.574 RESID 43 (N): N 122.386 122.386 126.213 -3.827 RESID 43 (N): HA 4.881 4.881 4.645 0.236 RESID 43 (N): CA 54.629 54.629 55.387 -0.758 RESID 43 (N): CB 38.734 38.734 39.861 -1.127 RESID 43 (N): H 8.334 8.334 8.455 -0.121 RESID 44 (N): N 117.830 117.830 117.335 0.495 RESID 44 (N): HA 4.968 4.968 4.926 0.042 RESID 44 (N): CA 52.541 52.541 53.234 -0.693 RESID 44 (N): CB 40.729 40.729 41.226 -0.497 RESID 44 (N): H 8.420 8.420 8.750 -0.330 RESID 45 (I): N 121.083 121.083 120.626 0.457 RESID 45 (I): HA 4.419 4.419 4.587 -0.168 RESID 45 (I): CA 60.335 60.335 58.751 1.584 RESID 45 (I): CB 40.300 40.300 37.500 2.800 RESID 45 (I): H 8.617 8.617 8.889 -0.272 RESID 46 (F): N 126.956 126.956 127.408 -0.452 RESID 46 (F): HA 5.383 5.383 5.479 -0.096 RESID 46 (F): CA 55.166 55.166 56.162 -0.996 RESID 46 (F): CB 40.822 40.822 40.805 0.017 RESID 46 (F): H 9.487 9.487 9.579 -0.092 RESID 47 (I): N 121.877 121.877 125.482 -3.605 RESID 47 (I): HA 4.689 4.689 4.727 -0.038 RESID 47 (I): CA 60.513 60.513 60.212 0.301 RESID 47 (I): CB 39.388 39.388 39.708 -0.320 RESID 47 (I): H 9.123 9.123 9.241 -0.118 RESID 48 (A): N 130.572 130.572 131.815 -1.243 RESID 48 (A): HA 5.133 5.133 4.881 0.252 RESID 48 (A): CA 50.586 50.586 51.056 -0.470 RESID 48 (A): CB 19.697 19.697 19.877 -0.180 RESID 48 (A): H 8.909 8.909 8.928 -0.019 RESID 49 (T): N 112.361 112.361 114.294 -1.933 RESID 49 (T): HA 4.351 4.351 5.360 -1.009 RESID 49 (T): CA 60.038 60.038 59.391 0.647 RESID 49 (T): CB 70.350 70.350 72.356 -2.006 RESID 49 (T): H 8.479 8.479 8.799 -0.320 RESID 50 (S): N 117.929 117.929 114.495 3.434 RESID 50 (S): HA 5.504 5.504 5.458 0.046 RESID 50 (S): CA 57.173 57.173 54.732 2.441 RESID 50 (S): CB 66.004 66.004 65.209 0.795 RESID 50 (S): H 8.224 8.224 8.452 -0.228 RESID 51 (P): HA 4.448 4.448 4.395 0.053 RESID 51 (P): CA 64.248 64.248 64.755 -0.507 RESID 51 (P): CB 31.454 31.454 31.718 -0.265 RESID 52 (N): N 111.328 111.328 114.859 -3.531 RESID 52 (N): HA 4.715 4.715 4.702 0.013 RESID 52 (N): CA 53.674 53.674 54.733 -1.059 RESID 52 (N): CB 39.388 39.388 38.994 0.394 RESID 52 (N): H 8.126 8.126 8.578 -0.452 RESID 53 (T): N 111.069 111.069 110.927 0.142 RESID 53 (T): HA 4.785 4.785 4.729 0.056 RESID 53 (T): CA 58.435 58.435 59.619 -1.184 RESID 53 (T): CB 69.350 69.350 69.615 -0.265 RESID 53 (T): H 8.015 8.015 7.823 0.192 RESID 54 (P): HA 4.504 4.504 4.982 -0.478 RESID 54 (P): CA 65.108 65.108 62.306 2.802 RESID 54 (P): CB 31.351 31.351 32.061 -0.710 RESID 55 (K): N 123.727 123.727 122.024 1.703 RESID 55 (K): HA 4.165 4.165 4.471 -0.306 RESID 55 (K): CA 58.635 58.635 57.417 1.218 RESID 55 (K): CB 30.000 30.000 34.053 -4.053 RESID 55 (K): H 10.670 10.670 7.919 2.751 RESID 56 (T): N 125.333 125.333 118.520 6.813 RESID 56 (T): HA 3.891 3.891 4.092 -0.201 RESID 56 (T): CA 68.413 68.413 67.685 0.728 RESID 56 (T): CB 67.546 67.546 68.554 -1.008 RESID 56 (T): H 9.850 9.850 8.077 1.773 RESID 57 (K): N 121.681 121.681 121.555 0.126 RESID 57 (K): HA 3.710 3.710 3.893 -0.183 RESID 57 (K): CA 60.784 60.784 60.542 0.242 RESID 57 (K): CB 31.427 31.427 32.245 -0.818 RESID 57 (K): H 7.489 7.489 7.695 -0.206 RESID 58 (E): N 116.752 116.752 117.754 -1.002 RESID 58 (E): HA 3.992 3.992 4.063 -0.071 RESID 58 (E): CA 59.122 59.122 59.002 0.120 RESID 58 (E): CB 29.750 29.750 28.653 1.097 RESID 58 (E): H 7.508 7.508 8.178 -0.670 RESID 59 (Y): N 120.756 120.756 122.222 -1.466 RESID 59 (Y): HA 4.283 4.283 4.143 0.140 RESID 59 (Y): CA 61.114 61.114 61.462 -0.348 RESID 59 (Y): CB 38.810 38.810 38.728 0.082 RESID 59 (Y): H 8.565 8.565 7.972 0.593 RESID 60 (I): N 119.251 119.251 119.490 -0.239 RESID 60 (I): HA 3.516 3.516 3.345 0.171 RESID 60 (I): CA 63.139 63.139 65.958 -2.819 RESID 60 (I): CB 35.996 35.996 37.694 -1.698 RESID 60 (I): H 8.588 8.588 8.791 -0.203 RESID 61 (N): N 115.246 115.246 117.917 -2.671 RESID 61 (N): HA 4.425 4.425 4.361 0.064 RESID 61 (N): CA 54.931 54.931 56.282 -1.351 RESID 61 (N): CB 38.275 38.275 37.917 0.358 RESID 61 (N): H 7.901 7.901 8.266 -0.365 RESID 62 (S): N 112.103 112.103 115.148 -3.045 RESID 62 (S): HA 4.418 4.418 4.254 0.164 RESID 62 (S): CA 59.613 59.613 61.296 -1.683 RESID 62 (S): CB 63.530 63.530 62.989 0.541 RESID 62 (S): H 7.519 7.519 7.598 -0.079 RESID 63 (A): N 123.469 123.469 124.509 -1.040 RESID 63 (A): HA 3.896 3.896 3.806 0.090 RESID 63 (A): CA 54.030 54.030 54.147 -0.117 RESID 63 (A): CB 18.255 18.255 18.140 0.115 RESID 63 (A): H 8.785 8.785 7.777 1.008 RESID 64 (Y): N 113.136 113.136 115.427 -2.291 RESID 64 (Y): HA 4.832 4.832 4.817 0.015 RESID 64 (Y): CA 57.011 57.011 55.862 1.149 RESID 64 (Y): CB 36.310 36.310 36.519 -0.209 RESID 64 (Y): H 7.741 7.741 7.855 -0.114 RESID 65 (K): N 119.743 119.743 120.929 -1.186 RESID 65 (K): HA 4.075 4.075 4.328 -0.253 RESID 65 (K): CA 58.575 58.575 59.119 -0.544 RESID 65 (K): CB 31.809 31.809 32.322 -0.513 RESID 65 (K): H 6.710 6.710 7.548 -0.838 RESID 66 (D): N 116.236 116.236 117.569 -1.333 RESID 66 (D): HA 4.518 4.518 4.463 0.055 RESID 66 (D): CA 54.885 54.885 53.340 1.545 RESID 66 (D): CB 40.148 40.148 40.066 0.082 RESID 66 (D): H 8.464 8.464 8.254 0.210 RESID 67 (Y): N 120.165 120.165 118.636 1.529 RESID 67 (Y): HA 4.556 4.556 4.305 0.251 RESID 67 (Y): CA 57.157 57.157 57.975 -0.818 RESID 67 (Y): CB 37.435 37.435 37.849 -0.414 RESID 67 (Y): H 7.772 7.772 7.852 -0.080 RESID 68 (K): HA 4.215 4.215 4.149 0.066 RESID 68 (K): CA 57.142 57.142 57.607 -0.465 RESID 68 (K): CB 31.845 31.845 32.858 -1.013 RESID 68 (K): H 8.189 8.189 8.736 -0.547 RESID 69 (N): N 113.782 113.782 116.183 -2.401 RESID 69 (N): HA 4.570 4.570 4.714 -0.144 RESID 69 (N): CA 52.516 52.516 52.612 -0.096 RESID 69 (N): CB 36.781 36.781 38.538 -1.756 RESID 69 (N): H 8.694 8.694 8.392 0.302 RESID 70 (I): N 119.594 119.594 121.834 -2.240 RESID 70 (I): HA 4.926 4.926 4.520 0.406 RESID 70 (I): CA 60.076 60.076 60.737 -0.661 RESID 70 (I): CB 38.398 38.398 38.126 0.272 RESID 70 (I): H 7.065 7.065 7.501 -0.436 RESID 71 (V): N 128.247 128.247 128.571 -0.324 RESID 71 (V): HA 4.129 4.129 4.179 -0.050 RESID 71 (V): CA 60.411 60.411 60.464 -0.053 RESID 71 (V): CB 35.334 35.334 34.819 0.515 RESID 71 (V): H 8.254 8.254 8.894 -0.640 RESID 72 (V): N 126.351 126.351 127.227 -0.876 RESID 72 (V): HA 4.757 4.757 4.538 0.219 RESID 72 (V): CA 61.504 61.504 60.364 1.140 RESID 72 (V): CB 32.003 32.003 32.804 -0.801 RESID 72 (V): H 8.400 8.400 8.208 0.192 RESID 73 (I): N 125.755 125.755 124.129 1.626 RESID 73 (I): HA 4.300 4.300 4.624 -0.324 RESID 73 (I): CA 59.410 59.410 59.263 0.147 RESID 73 (I): CB 41.035 41.035 41.593 -0.558 RESID 73 (I): H 8.918 8.918 9.088 -0.170 RESID 74 (D): N 122.997 122.997 124.610 -1.613 RESID 74 (D): HA 4.940 4.940 5.540 -0.600 RESID 74 (D): CA 53.782 53.782 53.055 0.727 RESID 74 (D): CB 42.226 42.226 43.080 -0.854 RESID 74 (D): H 8.118 8.118 8.487 -0.369 RESID 75 (T): N 114.040 114.040 118.765 -4.725 RESID 75 (T): HA 4.825 4.825 4.711 0.114 RESID 75 (T): CA 59.764 59.764 60.304 -0.540 RESID 75 (T): CB 71.822 71.822 70.096 1.726 RESID 75 (T): H 8.584 8.584 8.953 -0.369 RESID 76 (S): N 115.619 115.619 117.527 -1.908 RESID 76 (S): HA 4.285 4.285 4.372 -0.087 RESID 76 (S): CA 60.943 60.943 60.347 0.596 RESID 76 (S): CB 62.652 62.652 62.652 0.000 RESID 76 (S): H 10.293 10.293 8.842 1.451 RESID 77 (G): N 111.069 111.069 110.543 0.526 RESID 77 (G): CA 47.014 47.014 47.029 -0.015 RESID 77 (G): H 8.437 8.437 8.334 0.103 RESID 78 (K): N 120.110 120.110 121.161 -1.051 RESID 78 (K): HA 4.084 4.084 4.126 -0.042 RESID 78 (K): CA 57.171 57.171 57.716 -0.545 RESID 78 (K): CB 32.535 32.535 32.755 -0.220 RESID 78 (K): H 8.821 8.821 8.141 0.680 RESID 79 (G): N 105.830 105.830 106.674 -0.844 RESID 79 (G): CA 44.618 44.618 44.190 0.428 RESID 79 (G): H 7.314 7.314 8.407 -1.093 RESID 80 (Y): HA 4.088 4.088 4.240 -0.152 RESID 80 (Y): CA 62.555 62.555 61.301 1.254 RESID 80 (Y): CB 38.501 38.501 38.565 -0.063 RESID 80 (Y): H 8.804 8.804 8.981 -0.177 RESID 81 (I): N 117.442 117.442 117.641 -0.199 RESID 81 (I): HA 3.616 3.616 3.749 -0.133 RESID 81 (I): CA 62.719 62.719 64.336 -1.617 RESID 81 (I): CB 36.908 36.908 36.862 0.046 RESID 81 (I): H 8.205 8.205 8.406 -0.201 RESID 82 (E): N 121.402 121.402 119.832 1.570 RESID 82 (E): HA 3.909 3.909 3.932 -0.023 RESID 82 (E): CA 60.528 60.528 59.756 0.772 RESID 82 (E): CB 28.496 28.496 29.049 -0.553 RESID 82 (E): H 8.804 8.804 8.316 0.488 RESID 83 (D): N 120.627 120.627 120.966 -0.339 RESID 83 (D): HA 4.425 4.425 4.389 0.036 RESID 83 (D): CA 57.025 57.025 57.190 -0.165 RESID 83 (D): CB 39.565 39.565 41.127 -1.562 RESID 83 (D): H 8.672 8.672 8.283 0.389 RESID 84 (L): N 122.103 122.103 120.300 1.803 RESID 84 (L): HA 3.726 3.726 3.941 -0.215 RESID 84 (L): CA 58.644 58.644 58.107 0.537 RESID 84 (L): CB 41.418 41.418 41.025 0.393 RESID 84 (L): H 8.355 8.355 8.000 0.355 RESID 85 (N): N 116.365 116.365 118.084 -1.719 RESID 85 (N): HA 4.441 4.441 4.255 0.186 RESID 85 (N): CA 55.933 55.933 56.552 -0.619 RESID 85 (N): CB 38.236 38.236 38.375 -0.139 RESID 85 (N): H 8.225 8.225 8.660 -0.435 RESID 86 (E): N 118.561 118.561 120.427 -1.866 RESID 86 (E): HA 4.211 4.211 3.828 0.383 RESID 86 (E): CA 58.403 58.403 58.735 -0.332 RESID 86 (E): CB 30.150 30.150 29.163 0.987 RESID 86 (E): H 7.788 7.788 8.064 -0.276 RESID 87 (C): N 115.977 115.977 118.132 -2.155 RESID 87 (C): HA 4.534 4.534 4.269 0.265 RESID 87 (C): CA 60.840 60.840 64.641 -3.800 RESID 87 (C): CB 29.156 29.156 27.927 1.229 RESID 87 (C): H 7.906 7.906 8.486 -0.580 RESID 88 (I): N 117.140 117.140 116.099 1.041 RESID 88 (I): HA 3.651 3.651 4.250 -0.599 RESID 88 (I): CA 65.618 65.618 63.993 1.625 RESID 88 (I): CB 38.409 38.409 37.577 0.833 RESID 88 (I): H 7.439 7.439 8.333 -0.894 RESID 89 (G): N 103.966 103.966 107.382 -3.416 RESID 89 (G): CA 45.438 45.438 46.645 -1.207 RESID 89 (G): H 8.076 8.076 7.576 0.500 RESID 90 (Y): N 117.134 117.134 118.629 -1.495 RESID 90 (Y): HA 3.754 3.754 4.264 -0.510 RESID 90 (Y): CA 58.747 58.747 59.527 -0.780 RESID 90 (Y): CB 36.461 36.461 38.113 -1.652 RESID 90 (Y): H 7.435 7.435 7.057 0.378 RESID 91 (F): N 117.317 117.317 117.676 -0.359 RESID 91 (F): HA 4.509 4.509 4.330 0.179 RESID 91 (F): CA 56.909 56.909 58.904 -1.995 RESID 91 (F): CB 42.589 42.589 39.569 3.020 RESID 91 (F): H 7.426 7.426 7.552 -0.126 RESID 92 (S): HA 4.602 4.602 4.607 -0.005 RESID 92 (S): H 8.646 8.646 8.627 0.019 RESID 93 (E): N 121.680 121.680 120.304 1.376 RESID 93 (E): HA 4.887 4.887 4.734 0.153 RESID 93 (E): CA 53.750 53.750 53.385 0.365 RESID 93 (E): CB 31.179 31.179 31.959 -0.780 RESID 93 (E): H 8.049 8.049 7.976 0.073 RESID 94 (P): HA 4.845 4.845 4.441 0.404 RESID 94 (P): CA 64.039 64.039 63.377 0.662 RESID 94 (P): CB 31.436 31.436 32.125 -0.689 RESID 95 (F): N 121.556 121.556 119.157 2.399 RESID 95 (F): HA 5.059 5.059 5.103 -0.044 RESID 95 (F): CA 54.374 54.374 55.374 -1.000 RESID 95 (F): CB 42.574 42.574 41.642 0.932 RESID 95 (F): H 8.671 8.671 8.055 0.616 RESID 96 (L): N 121.432 121.432 121.447 -0.015 RESID 96 (L): HA 4.588 4.588 4.917 -0.329 RESID 96 (L): CA 53.868 53.868 53.590 0.278 RESID 96 (L): CB 44.598 44.598 44.300 0.298 RESID 96 (L): H 8.198 8.198 9.134 -0.936 RESID 97 (V): N 126.078 126.078 126.631 -0.553 RESID 97 (V): HA 5.086 5.086 4.329 0.757 RESID 97 (V): CA 61.380 61.380 62.213 -0.833 RESID 97 (V): CB 33.388 33.388 33.011 0.377 RESID 97 (V): H 9.421 9.421 9.184 0.237 RESID 98 (V): N 123.693 123.693 127.701 -4.008 RESID 98 (V): HA 4.919 4.919 4.467 0.452 RESID 98 (V): CA 59.293 59.293 60.162 -0.869 RESID 98 (V): CB 35.492 35.492 35.672 -0.180 RESID 98 (V): H 9.114 9.114 8.934 0.180 RESID 99 (S): N 118.500 118.500 120.050 -1.550 RESID 99 (S): HA 4.687 4.687 4.973 -0.286 RESID 99 (S): CA 58.438 58.438 57.759 0.679 RESID 99 (S): CB 63.916 63.916 64.312 -0.397 RESID 99 (S): H 7.687 7.687 8.957 -1.270 RESID 100 (S): N 111.974 111.974 118.739 -6.765 RESID 100 (S): HA 4.049 4.049 4.491 -0.442 RESID 100 (S): CA 58.854 58.854 60.311 -1.457 RESID 100 (S): CB 64.005 64.005 63.471 0.534 RESID 100 (S): H 7.671 7.671 8.990 -1.319 RESID 101 (D): N 115.977 115.977 117.926 -1.949 RESID 101 (D): HA 4.604 4.604 4.696 -0.092 RESID 101 (D): CA 51.985 51.985 53.479 -1.494 RESID 101 (D): CB 40.731 40.731 41.021 -0.290 RESID 101 (D): H 7.666 7.666 8.520 -0.854 RESID 102 (L): N 117.011 117.011 120.492 -3.481 RESID 102 (L): HA 4.529 4.529 4.677 -0.148 RESID 102 (L): CA 54.199 54.199 54.672 -0.473 RESID 102 (L): CB 44.314 44.314 42.503 1.811 RESID 102 (L): H 6.296 6.296 7.211 -0.915 RESID 103 (I): HA 4.290 4.290 4.197 0.093 RESID 103 (I): H 8.495 8.495 8.710 -0.215 RESID 104 (N): HA 4.712 4.712 4.726 -0.014 RESID 104 (N): CA 53.430 53.430 53.691 -0.261 RESID 104 (N): CB 38.660 38.660 36.773 1.887 RESID 104 (N): H 8.043 8.043 8.576 -0.533 RESID 105 (L): HA 5.089 5.089 4.627 0.462 RESID 105 (L): CA 53.310 53.310 54.437 -1.127 RESID 105 (L): CB 46.215 46.215 42.850 3.365 RESID 105 (L): H 8.469 8.469 8.271 0.198 RESID 106 (K): HA 4.286 4.286 4.327 -0.041 RESID 106 (K): CA 56.840 56.840 57.916 -1.076 RESID 106 (K): CB 32.830 32.830 32.297 0.533 RESID 106 (K): H 9.287 9.287 7.444 1.843 RESID 107 (S): N 118.638 118.638 115.951 2.687 RESID 107 (S): HA 3.986 3.986 4.122 -0.136 RESID 107 (S): CA 58.570 58.570 61.352 -2.782 RESID 107 (S): H 8.600 8.600 8.493 0.107 RESID 108 (K): N 118.990 118.990 120.028 -1.038 RESID 108 (K): HA 3.960 3.960 4.297 -0.337 RESID 108 (K): CA 59.433 59.433 58.587 0.846 RESID 108 (K): CB 31.959 31.959 32.249 -0.290 RESID 108 (K): H 6.275 6.275 7.943 -1.668 RESID 109 (I): N 118.431 118.431 121.312 -2.881 RESID 109 (I): HA 3.862 3.862 3.889 -0.027 RESID 109 (I): CA 62.903 62.903 62.700 0.203 RESID 109 (I): CB 37.931 37.931 36.746 1.185 RESID 109 (I): H 6.857 6.857 7.666 -0.809 RESID 110 (I): N 119.852 119.852 120.515 -0.663 RESID 110 (I): HA 3.385 3.385 3.493 -0.108 RESID 110 (I): CA 64.875 64.875 66.233 -1.358 RESID 110 (I): CB 37.204 37.204 37.410 -0.206 RESID 110 (I): H 7.420 7.420 7.780 -0.360 RESID 111 (N): N 117.216 117.216 117.691 -0.475 RESID 111 (N): HA 4.191 4.191 4.514 -0.323 RESID 111 (N): CA 55.677 55.677 56.312 -0.635 RESID 111 (N): CB 36.734 36.734 38.414 -1.680 RESID 111 (N): H 8.428 8.428 8.101 0.327 RESID 112 (S): N 114.401 114.401 117.607 -3.206 RESID 112 (S): HA 4.319 4.319 4.279 0.040 RESID 112 (S): CA 61.571 61.571 62.247 -0.676 RESID 112 (S): CB 62.604 62.604 63.171 -0.567 RESID 112 (S): H 7.696 7.696 8.048 -0.352 RESID 113 (I): N 125.705 125.705 122.463 3.242 RESID 113 (I): HA 3.560 3.560 3.919 -0.359 RESID 113 (I): CA 65.327 65.327 63.559 1.768 RESID 113 (I): CB 38.280 38.280 36.891 1.389 RESID 113 (I): H 7.871 7.871 8.577 -0.706 RESID 114 (V): N 119.594 119.594 121.988 -2.394 RESID 114 (V): HA 3.245 3.245 3.739 -0.494 RESID 114 (V): CA 67.082 67.082 67.580 -0.498 RESID 114 (V): CB 32.242 32.242 31.605 0.637 RESID 114 (V): H 7.965 7.965 7.611 0.354 RESID 115 (D): N 115.590 115.590 120.762 -5.172 RESID 115 (D): HA 4.492 4.492 4.466 0.026 RESID 115 (D): CA 56.956 56.956 57.681 -0.725 RESID 115 (D): CB 39.678 39.678 40.499 -0.821 RESID 115 (D): H 8.170 8.170 8.248 -0.078 RESID 116 (Y): N 122.848 122.848 121.385 1.463 RESID 116 (Y): HA 4.138 4.138 4.217 -0.079 RESID 116 (Y): CA 61.345 61.345 61.782 -0.437 RESID 116 (Y): CB 38.351 38.351 38.828 -0.477 RESID 116 (Y): H 8.421 8.421 8.187 0.234 RESID 117 (F): N 118.351 118.351 121.048 -2.697 RESID 117 (F): HA 3.801 3.801 3.969 -0.168 RESID 117 (F): CA 62.315 62.315 61.704 0.611 RESID 117 (F): CB 38.226 38.226 38.745 -0.518 RESID 117 (F): H 8.552 8.552 8.905 -0.353 RESID 118 (Y): N 114.815 114.815 117.889 -3.074 RESID 118 (Y): HA 4.041 4.041 3.813 0.228 RESID 118 (Y): CA 61.353 61.353 62.385 -1.032 RESID 118 (Y): CB 36.770 36.770 37.948 -1.178 RESID 118 (Y): H 7.819 7.819 8.620 -0.801 RESID 119 (C): N 120.627 120.627 118.899 1.728 RESID 119 (C): HA 4.094 4.094 3.953 0.141 RESID 119 (C): CA 62.453 62.453 63.572 -1.119 RESID 119 (C): CB 25.998 25.998 27.177 -1.179 RESID 119 (C): H 8.122 8.122 7.954 0.168 RESID 120 (I): N 119.206 119.206 120.205 -0.999 RESID 120 (I): HA 3.726 3.726 3.447 0.279 RESID 120 (I): CA 63.327 63.327 65.291 -1.964 RESID 120 (I): CB 36.492 36.492 37.516 -1.024 RESID 120 (I): H 8.171 8.171 7.893 0.278 RESID 121 (K): N 121.531 121.531 119.997 1.534 RESID 121 (K): HA 3.726 3.726 4.273 -0.547 RESID 121 (K): CA 56.852 56.852 58.601 -1.749 RESID 121 (K): CB 31.927 31.927 31.477 0.449 RESID 121 (K): H 7.938 7.938 7.925 0.013 RESID 122 (A): N 117.855 117.855 122.562 -4.707 RESID 122 (A): HA 4.048 4.048 4.106 -0.058 RESID 122 (A): CA 53.574 53.574 54.617 -1.043 RESID 122 (A): CB 18.026 18.026 18.349 -0.323 RESID 122 (A): H 7.170 7.170 8.025 -0.855 RESID 123 (K): N 116.107 116.107 116.720 -0.613 RESID 123 (K): HA 4.231 4.231 4.247 -0.016 RESID 123 (K): CA 57.413 57.413 57.614 -0.201 RESID 123 (K): CB 33.662 33.662 33.557 0.104 RESID 123 (K): H 7.107 7.107 7.559 -0.452 RESID 124 (T): N 113.283 113.283 117.340 -4.057 RESID 124 (T): HA 4.622 4.622 4.779 -0.157 RESID 124 (T): CA 57.443 57.443 59.309 -1.866 RESID 124 (T): CB 69.312 69.312 69.635 -0.323 RESID 124 (T): H 8.475 8.475 8.176 0.299 RESID 125 (P): HA 4.612 4.612 4.421 0.191 RESID 125 (P): CA 64.175 64.175 64.418 -0.243 RESID 125 (P): CB 31.958 31.958 31.860 0.098 RESID 126 (D): N 115.073 115.073 118.038 -2.965 RESID 126 (D): HA 4.401 4.401 4.413 -0.012 RESID 126 (D): CA 53.385 53.385 55.549 -2.164 RESID 126 (D): CB 39.485 39.485 40.767 -1.282 RESID 126 (D): H 8.228 8.228 8.232 -0.004 RESID 127 (V): N 120.369 120.369 119.805 0.564 RESID 127 (V): HA 3.456 3.456 3.875 -0.419 RESID 127 (V): CA 64.922 64.922 63.060 1.862 RESID 127 (V): CB 31.670 31.670 32.102 -0.432 RESID 127 (V): H 7.533 7.533 7.216 0.317 RESID 128 (E): N 124.563 124.563 127.929 -3.366 RESID 128 (E): HA 4.396 4.396 4.711 -0.315 RESID 128 (E): CA 55.677 55.677 55.404 0.273 RESID 128 (E): CB 33.491 33.491 30.680 2.811 RESID 128 (E): H 8.394 8.394 8.188 0.206 RESID 129 (A): N 120.240 120.240 120.320 -0.080 RESID 129 (A): HA 4.746 4.746 4.800 -0.054 RESID 129 (A): CA 50.489 50.489 50.760 -0.271 RESID 129 (A): CB 22.559 22.559 22.783 -0.224 RESID 129 (A): H 8.072 8.072 7.714 0.358 RESID 130 (L): N 121.224 121.224 122.112 -0.888 RESID 130 (L): HA 5.239 5.239 5.137 0.102 RESID 130 (L): CA 52.689 52.689 54.106 -1.417 RESID 130 (L): CB 49.147 49.147 46.930 2.217 RESID 130 (L): H 9.174 9.174 8.712 0.462 RESID 131 (A): N 130.500 130.500 127.909 2.591 RESID 131 (A): HA 4.968 4.968 4.861 0.107 RESID 131 (A): CA 50.489 50.489 50.435 0.054 RESID 131 (A): CB 20.076 20.076 22.829 -2.753 RESID 131 (A): H 9.010 9.010 9.272 -0.262 RESID 132 (V): N 122.575 122.575 122.287 0.288 RESID 132 (V): HA 4.719 4.719 5.466 -0.747 RESID 132 (V): CA 61.996 61.996 59.254 2.742 RESID 132 (V): CB 31.226 31.226 34.604 -3.378 RESID 132 (V): H 7.451 7.451 8.386 -0.935 RESID 133 (M): N 127.214 127.214 126.803 0.411 RESID 133 (M): HA 5.283 5.283 5.180 0.103 RESID 133 (M): CA 53.187 53.187 54.214 -1.027 RESID 133 (M): CB 37.536 37.536 37.318 0.218 RESID 133 (M): H 9.226 9.226 9.049 0.177 RESID 134 (I): N 119.296 119.296 115.025 4.271 RESID 134 (I): HA 5.301 5.301 5.027 0.274 RESID 134 (I): CA 57.053 57.053 57.229 -0.176 RESID 134 (I): CB 41.972 41.972 39.631 2.341 RESID 134 (I): H 9.242 9.242 8.415 0.827 RESID 135 (P): HA 4.615 4.615 4.381 0.234 RESID 135 (P): CA 63.400 63.400 62.674 0.726 RESID 135 (P): CB 32.401 32.401 32.286 0.115 RESID 136 (K): N 123.856 123.856 124.905 -1.049 RESID 136 (K): HA 3.872 3.872 3.936 -0.064 RESID 136 (K): CA 59.501 59.501 59.423 0.078 RESID 136 (K): CB 32.343 32.343 32.523 -0.180 RESID 136 (K): H 8.483 8.483 8.546 -0.063 RESID 137 (E): N 116.091 116.091 116.028 0.063 RESID 137 (E): HA 4.091 4.091 4.155 -0.064 RESID 137 (E): CA 58.346 58.346 58.413 -0.068 RESID 137 (E): CB 28.428 28.428 29.624 -1.196 RESID 137 (E): H 9.133 9.133 8.490 0.643 RESID 138 (K): N 116.786 116.786 114.810 1.976 RESID 138 (K): HA 4.228 4.228 4.309 -0.081 RESID 138 (K): CA 54.977 54.977 56.117 -1.141 RESID 138 (K): CB 32.702 32.702 33.234 -0.532 RESID 138 (K): H 7.774 7.774 7.518 0.256 RESID 139 (Y): N 122.480 122.480 125.558 -3.078 RESID 139 (Y): HA 4.613 4.613 4.271 0.342 RESID 139 (Y): CA 55.646 55.646 57.768 -2.122 RESID 139 (Y): CB 40.911 40.911 38.915 1.996 RESID 139 (Y): H 7.655 7.655 7.552 0.103 RESID 140 (P): HA 4.251 4.251 4.179 0.072 RESID 140 (P): CA 63.487 63.487 64.627 -1.140 RESID 140 (P): CB 31.343 31.343 31.993 -0.650 RESID 141 (N): N 116.401 116.401 110.465 5.936 RESID 141 (N): HA 4.789 4.789 5.049 -0.260 RESID 141 (N): CA 51.804 51.804 51.529 0.275 RESID 141 (N): CB 38.580 38.580 39.154 -0.574 RESID 141 (N): H 7.696 7.696 7.601 0.095 RESID 142 (P): HA 4.425 4.425 4.548 -0.123 RESID 142 (P): CA 63.300 63.300 64.625 -1.325 RESID 142 (P): CB 31.635 31.635 32.768 -1.133 RESID 143 (S): H 8.316 8.316 8.012 0.304 RESID 145 (D): HA 4.620 4.620 4.725 -0.105 RESID 145 (D): CA 54.520 54.520 54.480 0.040 RESID 145 (D): CB 40.700 40.700 41.432 -0.732 RESID 145 (D): H 8.356 8.356 8.057 0.299 RESID 146 (F): HA 4.624 4.624 4.677 -0.053 RESID 146 (F): CA 58.250 58.250 56.627 1.623 RESID 146 (F): H 8.446 8.446 7.760 0.686 RESID 147 (N): HA 4.710 4.710 5.110 -0.400 RESID 147 (N): CA 53.430 53.430 52.816 0.614 RESID 147 (N): CB 38.660 38.660 40.174 -1.514 RESID 147 (N): H 8.396 8.396 8.778 -0.382 RESID 148 (G): CA 45.355 45.355 45.109 0.246 RESID 148 (G): H 9.112 9.112 8.351 0.761 RESID 149 (L): N 121.919 121.919 121.556 0.363 RESID 149 (L): HA 4.948 4.948 4.376 0.572 RESID 149 (L): CA 53.188 53.188 54.859 -1.671 RESID 149 (L): CB 45.563 45.563 43.111 2.452 RESID 149 (L): H 7.665 7.665 8.234 -0.569 RESID 150 (V): N 121.919 121.919 118.321 3.598 RESID 150 (V): HA 4.591 4.591 4.534 0.057 RESID 150 (V): CA 58.216 58.216 57.548 0.668 RESID 150 (V): CB 34.491 34.491 32.881 1.610 RESID 150 (V): H 9.516 9.516 8.222 1.294 RESID 151 (P): HA 4.769 4.769 4.569 0.200 RESID 151 (P): CA 63.308 63.308 61.930 1.378 RESID 151 (P): CB 31.701 31.701 32.768 -1.067 RESID 152 (A): N 123.469 123.469 122.867 0.602 RESID 152 (A): HA 4.302 4.302 4.369 -0.067 RESID 152 (A): CA 52.261 52.261 52.222 0.039 RESID 152 (A): CB 20.082 20.082 20.649 -0.567 RESID 152 (A): H 8.450 8.450 8.510 -0.060 RESID 153 (G): N 102.053 102.053 105.330 -3.277 RESID 153 (G): CA 45.349 45.349 45.136 0.213 RESID 153 (G): H 8.112 8.112 8.154 -0.042 RESID 154 (I): N 116.269 116.269 117.107 -0.838 RESID 154 (I): HA 4.979 4.979 5.111 -0.132 RESID 154 (I): CA 59.505 59.505 58.800 0.705 RESID 154 (I): CB 41.582 41.582 41.901 -0.319 RESID 154 (I): H 6.960 6.960 7.778 -0.818 RESID 155 (N): N 122.369 122.369 118.917 3.452 RESID 155 (N): HA 5.460 5.460 5.302 0.158 RESID 155 (N): CA 51.908 51.908 51.668 0.240 RESID 155 (N): CB 42.687 42.687 42.819 -0.132 RESID 155 (N): H 8.647 8.647 8.626 0.021 RESID 156 (V): N 121.209 121.209 121.844 -0.635 RESID 156 (V): HA 4.619 4.619 4.435 0.184 RESID 156 (V): CA 61.320 61.320 60.676 0.644 RESID 156 (V): CB 32.484 32.484 33.544 -1.060 RESID 156 (V): H 9.138 9.138 8.817 0.321 RESID 157 (V): N 123.122 123.122 121.518 1.604 RESID 157 (V): HA 4.352 4.352 4.479 -0.127 RESID 157 (V): CA 59.461 59.461 58.706 0.755 RESID 157 (V): CB 34.948 34.948 35.071 -0.123 RESID 157 (V): H 8.307 8.307 8.165 0.142 RESID 158 (S): N 117.209 117.209 116.079 1.130 RESID 158 (S): HA 4.634 4.634 4.876 -0.242 RESID 158 (S): CA 58.404 58.404 53.405 4.999 RESID 158 (S): CB 62.493 62.493 64.400 -1.907 RESID 158 (S): H 8.989 8.989 8.493 0.496 RESID 159 (P): HA 4.665 4.665 4.794 -0.129 RESID 159 (P): CA 61.827 61.827 62.943 -1.116 RESID 159 (P): CB 27.797 27.797 30.035 -2.238 RESID 160 (K): N 123.495 123.495 120.802 2.693 RESID 160 (K): HA 4.381 4.381 4.372 0.009 RESID 160 (K): CA 54.045 54.045 54.757 -0.712 RESID 160 (K): CB 34.517 34.517 34.496 0.021 RESID 160 (K): H 8.182 8.182 8.205 -0.023 RESID 161 (H): HA 4.574 4.574 4.762 -0.188 RESID 161 (H): CA 55.931 55.931 54.628 1.303 RESID 161 (H): CB 30.982 30.982 29.637 1.345 RESID 161 (H): H 8.276 8.276 8.156 0.120 RESID 162 (G): CA 45.330 45.330 44.585 0.745 RESID 162 (G): H 8.366 8.366 7.982 0.384 RESID 163 (Y): HA 4.166 4.166 4.762 -0.596 RESID 163 (Y): CA 59.090 59.090 57.367 1.724 RESID 163 (Y): CB 38.282 38.282 40.357 -2.075 RESID 163 (Y): H 8.396 8.396 8.277 0.119 RESID 164 (Q): N 125.333 125.333 120.626 4.707 RESID 164 (Q): HA 4.390 4.390 4.512 -0.122 RESID 164 (Q): CA 53.771 53.771 54.635 -0.863 RESID 164 (Q): CB 30.506 30.506 30.982 -0.475 RESID 164 (Q): H 7.442 7.442 8.383 -0.941 RESID 165 (K): N 124.316 124.316 121.269 3.047 RESID 165 (K): HA 4.068 4.068 4.193 -0.125 RESID 165 (K): CA 57.149 57.149 57.099 0.050 RESID 165 (K): CB 31.809 31.809 33.080 -1.271 RESID 165 (K): H 8.743 8.743 8.657 0.086 RESID 166 (E): N 130.650 130.650 126.069 4.581 RESID 166 (E): HA 4.984 4.984 4.738 0.246 RESID 166 (E): CA 54.657 54.657 54.835 -0.178 RESID 166 (E): CB 33.976 33.976 32.176 1.800 RESID 166 (E): H 8.373 8.373 8.538 -0.165 RESID 167 (E): N 125.631 125.631 125.044 0.587 RESID 167 (E): HA 4.721 4.721 4.636 0.085 RESID 167 (E): CA 54.138 54.138 54.461 -0.323 RESID 167 (E): CB 32.866 32.866 32.313 0.553 RESID 167 (E): H 8.147 8.147 8.787 -0.640 RESID 168 (I): N 119.469 119.469 121.303 -1.834 RESID 168 (I): HA 5.014 5.014 5.052 -0.038 RESID 168 (I): CA 59.756 59.756 59.382 0.374 RESID 168 (I): CB 40.697 40.697 39.355 1.341 RESID 168 (I): H 8.701 8.701 8.453 0.248 RESID 169 (M): N 126.600 126.600 127.722 -1.122 RESID 169 (M): HA 4.477 4.477 4.903 -0.426 RESID 169 (M): CA 53.990 53.990 54.240 -0.250 RESID 169 (M): CB 35.624 35.624 36.559 -0.935 RESID 169 (M): H 8.572 8.572 9.193 -0.621 RESID 170 (V): N 127.817 127.817 125.883 1.934 RESID 170 (V): HA 4.669 4.669 5.250 -0.581 RESID 170 (V): CA 61.385 61.385 60.630 0.755 RESID 170 (V): CB 32.155 32.155 33.231 -1.077 RESID 170 (V): H 8.467 8.467 8.310 0.157 RESID 171 (I): N 123.817 123.817 123.418 0.399 RESID 171 (I): HA 4.530 4.530 4.703 -0.173 RESID 171 (I): CA 59.261 59.261 58.975 0.286 RESID 171 (I): CB 40.834 40.834 40.890 -0.056 RESID 171 (I): H 8.670 8.670 8.371 0.299 RESID 172 (D): N 121.727 121.727 118.968 2.759 RESID 172 (D): HA 4.706 4.706 4.739 -0.033 RESID 172 (D): CA 52.445 52.445 53.785 -1.340 RESID 172 (D): CB 40.420 40.420 41.110 -0.690 RESID 172 (D): H 8.338 8.338 8.333 0.005 RESID 173 (E): N 117.527 117.527 119.554 -2.027 RESID 173 (E): HA 4.426 4.426 4.433 -0.007 RESID 173 (E): CA 54.088 54.088 56.059 -1.972 RESID 173 (E): CB 33.002 33.002 30.669 2.333 RESID 173 (E): H 7.064 7.064 7.942 -0.878 RESID 174 (L): N 120.885 120.885 125.998 -5.113 RESID 174 (L): HA 4.222 4.222 4.446 -0.224 RESID 174 (L): CA 54.938 54.938 54.264 0.673 RESID 174 (L): CB 41.212 41.212 43.767 -2.555 RESID 174 (L): H 8.381 8.381 8.328 0.053 RESID 175 (I): N 126.439 126.439 115.794 10.645 RESID 175 (I): HA 4.455 4.455 4.425 0.030 RESID 175 (I): CA 60.295 60.295 59.233 1.062 RESID 175 (I): CB 40.030 40.030 41.369 -1.339 RESID 175 (I): H 6.744 6.744 7.596 -0.852 RESID 176 (F): HA 4.624 4.624 4.649 -0.025 RESID 176 (F): CA 58.250 58.250 57.019 1.231 RESID 176 (F): H 8.446 8.446 8.384 0.062 RESID 177 (N): HA 4.710 4.710 5.447 -0.737 RESID 177 (N): CA 53.430 53.430 51.238 2.192 RESID 177 (N): CB 38.660 38.660 42.013 -3.353 RESID 177 (N): H 8.396 8.396 8.618 -0.222 RESID 178 (I): HA 3.921 3.921 4.225 -0.304 RESID 178 (I): H 8.286 8.286 8.124 0.162 RESID 179 (N): HA 4.826 4.826 4.535 0.291 RESID 179 (N): CA 53.430 53.430 55.776 -2.346 RESID 179 (N): CB 41.458 41.458 39.740 1.718 RESID 179 (N): H 8.552 8.552 8.362 0.190 RESID 180 (T): N 109.911 109.911 109.599 0.312 RESID 180 (T): HA 4.763 4.763 4.577 0.186 RESID 180 (T): CA 59.450 59.450 60.490 -1.040 RESID 180 (T): CB 73.234 73.234 70.812 2.422 RESID 180 (T): H 8.459 8.459 7.883 0.576 RESID 181 (K): N 126.333 126.333 121.645 4.688 RESID 181 (K): HA 3.870 3.870 4.048 -0.177 RESID 181 (K): CA 59.578 59.578 59.175 0.403 RESID 181 (K): CB 32.397 32.397 32.029 0.368 RESID 181 (K): H 9.532 9.532 8.649 0.883 RESID 182 (D): HA 4.624 4.624 4.382 0.242 RESID 182 (D): CA 57.144 57.144 57.721 -0.577 RESID 182 (D): CB 41.776 41.776 40.864 0.912 RESID 182 (D): H 8.445 8.445 8.258 0.187 RESID 183 (D): N 121.015 121.015 119.920 1.095 RESID 183 (D): HA 4.549 4.549 4.387 0.162 RESID 183 (D): CA 56.970 56.970 57.031 -0.061 RESID 183 (D): CB 41.745 41.745 40.761 0.984 RESID 183 (D): H 7.791 7.791 7.702 0.089 RESID 184 (L): N 119.693 119.693 122.110 -2.417 RESID 184 (L): HA 3.958 3.958 3.980 -0.022 RESID 184 (L): CA 57.895 57.895 58.153 -0.258 RESID 184 (L): CB 41.418 41.418 41.836 -0.418 RESID 184 (L): H 7.540 7.540 7.746 -0.206 RESID 185 (K): N 118.302 118.302 119.178 -0.876 RESID 185 (K): HA 4.095 4.095 4.004 0.091 RESID 185 (K): CA 58.644 58.644 58.862 -0.218 RESID 185 (K): CB 31.609 31.609 31.837 -0.228 RESID 185 (K): H 7.488 7.488 7.914 -0.426 RESID 186 (L): N 120.756 120.756 120.710 0.046 RESID 186 (L): HA 4.065 4.065 4.043 0.022 RESID 186 (L): CA 57.496 57.496 57.756 -0.260 RESID 186 (L): CB 41.197 41.197 40.944 0.253 RESID 186 (L): H 7.462 7.462 7.829 -0.367 RESID 187 (A): N 119.852 119.852 120.563 -0.711 RESID 187 (A): HA 3.778 3.778 3.759 0.019 RESID 187 (A): CA 54.941 54.941 55.285 -0.344 RESID 187 (A): CB 19.228 19.228 18.317 0.911 RESID 187 (A): H 8.406 8.406 8.573 -0.167 RESID 188 (E): N 115.977 115.977 118.389 -2.412 RESID 188 (E): HA 3.721 3.721 3.917 -0.196 RESID 188 (E): CA 59.852 59.852 58.748 1.104 RESID 188 (E): CB 29.545 29.545 29.171 0.374 RESID 188 (E): H 7.961 7.961 8.334 -0.373 RESID 189 (M): N 116.365 116.365 120.614 -4.249 RESID 189 (M): HA 4.070 4.070 4.096 -0.026 RESID 189 (M): CA 58.132 58.132 58.914 -0.783 RESID 189 (M): CB 32.095 32.095 32.792 -0.697 RESID 189 (M): H 7.425 7.425 7.948 -0.523 RESID 190 (L): N 119.569 119.569 118.617 0.952 RESID 190 (L): HA 3.976 3.976 4.090 -0.114 RESID 190 (L): CA 57.053 57.053 58.003 -0.950 RESID 190 (L): CB 42.070 42.070 40.645 1.425 RESID 190 (L): H 7.997 7.997 7.799 0.198 RESID 191 (L): N 119.445 119.445 120.371 -0.926 RESID 191 (L): HA 4.097 4.097 3.869 0.228 RESID 191 (L): CA 56.930 56.930 57.992 -1.062 RESID 191 (L): CB 41.898 41.898 41.131 0.767 RESID 191 (L): H 8.042 8.042 8.042 -0.000 RESID 192 (K): N 118.873 118.873 118.881 -0.008 RESID 192 (K): HA 4.211 4.211 3.950 0.261 RESID 192 (K): CA 58.631 58.631 58.889 -0.258 RESID 192 (K): CB 32.149 32.149 32.253 -0.104 RESID 192 (K): H 7.810 7.810 8.136 -0.326 RESID 193 (K): HA 4.191 4.191 4.047 0.144 RESID 193 (K): CA 57.242 57.242 59.229 -1.987 RESID 193 (K): CB 32.283 32.283 32.404 -0.121 RESID 193 (K): H 8.189 8.189 7.863 0.326 RESID 194 (D): N 119.336 119.336 119.573 -0.237 RESID 194 (D): HA 4.647 4.647 4.488 0.159 RESID 194 (D): CA 54.426 54.426 56.325 -1.899 RESID 194 (D): CB 41.215 41.215 40.919 0.296 RESID 194 (D): H 7.893 7.893 8.189 -0.296 RESID 195 (G): N 108.357 108.357 108.024 0.333 RESID 195 (G): CA 45.373 45.373 44.851 0.522 RESID 195 (G): H 8.015 8.015 7.712 0.303 N HA C CA CB H RESID 3 (A): -3.860 1.029 ----- -0.724 2.853 -0.032 RESID 4 (L): -1.970 -0.284 ----- -0.743 0.351 1.036 RESID 5 (I): -2.567 0.292 ----- -0.890 -0.426 0.223 RESID 6 (M): -2.592 -0.286 ----- -0.612 -1.167 -0.245 RESID 7 (A): -0.007 -0.173 ----- 0.274 -0.991 -0.655 RESID 8 (G): -5.002 ----- ----- 0.284 ----- 0.439 RESID 20 (P): ----- -0.158 ----- 1.145 0.100 ----- RESID 21 (L): -7.609 0.016 ----- -1.205 -0.178 -0.347 RESID 22 (I): 0.976 -0.236 ----- 1.139 0.735 0.394 RESID 23 (K): -2.075 -0.260 ----- -0.521 -0.700 -0.235 RESID 24 (L): -1.253 -0.092 ----- -0.159 -0.824 -0.222 RESID 25 (C): ----- -0.147 ----- -0.584 -0.535 -0.904 RESID 26 (G): ----- ----- ----- 0.524 ----- 0.099 RESID 27 (R): -0.660 0.146 ----- -0.851 -1.066 -0.326 RESID 28 (C): 2.348 -0.418 ----- -0.199 -1.049 0.030 RESID 29 (L): 1.634 0.116 ----- 0.316 -0.555 0.362 RESID 30 (I): -6.240 0.516 ----- -0.901 0.817 1.414 RESID 31 (D): 2.111 -0.251 ----- -0.374 -0.783 -0.397 RESID 32 (Y): -2.051 -0.245 ----- -0.457 -1.869 -0.015 RESID 33 (V): 2.049 0.250 ----- -1.474 0.949 -0.263 RESID 34 (V): -3.546 -0.404 ----- 0.134 0.687 -0.337 RESID 35 (S): -5.848 -0.077 ----- -0.079 -0.174 -0.546 RESID 36 (P): ----- -0.001 ----- -0.484 -1.133 ----- RESID 37 (L): -0.197 -0.208 ----- 0.181 -0.149 -0.594 RESID 38 (L): 2.480 0.013 ----- -0.537 -0.059 -0.177 RESID 39 (K): 0.606 0.216 ----- -1.236 0.106 -0.835 RESID 40 (S): 0.765 0.210 ----- 0.674 1.095 -0.119 RESID 41 (K): -5.091 0.282 ----- -1.719 -0.316 0.491 RESID 42 (V): 2.775 0.425 ----- -0.802 -0.888 0.574 RESID 43 (N): -3.827 0.236 ----- -0.758 -1.127 -0.121 RESID 44 (N): 0.495 0.042 ----- -0.693 -0.497 -0.330 RESID 45 (I): 0.457 -0.168 ----- 1.584 2.800 -0.272 RESID 46 (F): -0.452 -0.096 ----- -0.996 0.017 -0.092 RESID 47 (I): -3.605 -0.038 ----- 0.301 -0.320 -0.118 RESID 48 (A): -1.243 0.252 ----- -0.470 -0.180 -0.019 RESID 49 (T): -1.933 -1.009 ----- 0.647 -2.006 -0.320 RESID 50 (S): 3.434 0.046 ----- 2.441 0.795 -0.228 RESID 51 (P): ----- 0.053 ----- -0.507 -0.265 ----- RESID 52 (N): -3.531 0.013 ----- -1.059 0.394 -0.452 RESID 53 (T): 0.142 0.056 ----- -1.184 -0.265 0.192 RESID 54 (P): ----- -0.478 ----- 2.802 -0.710 ----- RESID 55 (K): 1.703 -0.306 ----- 1.218 -4.053 2.751 RESID 56 (T): 6.813 -0.201 ----- 0.728 -1.008 1.773 RESID 57 (K): 0.126 -0.183 ----- 0.242 -0.818 -0.206 RESID 58 (E): -1.002 -0.071 ----- 0.120 1.097 -0.670 RESID 59 (Y): -1.466 0.140 ----- -0.348 0.082 0.593 RESID 60 (I): -0.239 0.171 ----- -2.819 -1.698 -0.203 RESID 61 (N): -2.671 0.064 ----- -1.351 0.358 -0.365 RESID 62 (S): -3.045 0.164 ----- -1.683 0.541 -0.079 RESID 63 (A): -1.040 0.090 ----- -0.117 0.115 1.008 RESID 64 (Y): -2.291 0.015 ----- 1.149 -0.209 -0.114 RESID 65 (K): -1.186 -0.253 ----- -0.544 -0.513 -0.838 RESID 66 (D): -1.333 0.055 ----- 1.545 0.082 0.210 RESID 67 (Y): 1.529 0.251 ----- -0.818 -0.414 -0.080 RESID 68 (K): ----- 0.066 ----- -0.465 -1.013 -0.547 RESID 69 (N): -2.401 -0.144 ----- -0.096 -1.756 0.302 RESID 70 (I): -2.240 0.406 ----- -0.661 0.272 -0.436 RESID 71 (V): -0.324 -0.050 ----- -0.053 0.515 -0.640 RESID 72 (V): -0.876 0.219 ----- 1.140 -0.801 0.192 RESID 73 (I): 1.626 -0.324 ----- 0.147 -0.558 -0.170 RESID 74 (D): -1.613 -0.600 ----- 0.727 -0.854 -0.369 RESID 75 (T): -4.725 0.114 ----- -0.540 1.726 -0.369 RESID 76 (S): -1.908 -0.087 ----- 0.596 0.000 1.451 RESID 77 (G): 0.526 ----- ----- -0.015 ----- 0.103 RESID 78 (K): -1.051 -0.042 ----- -0.545 -0.220 0.680 RESID 79 (G): -0.844 ----- ----- 0.428 ----- -1.093 RESID 80 (Y): ----- -0.152 ----- 1.254 -0.063 -0.177 RESID 81 (I): -0.199 -0.133 ----- -1.617 0.046 -0.201 RESID 82 (E): 1.570 -0.023 ----- 0.772 -0.553 0.488 RESID 83 (D): -0.339 0.036 ----- -0.165 -1.562 0.389 RESID 84 (L): 1.803 -0.215 ----- 0.537 0.393 0.355 RESID 85 (N): -1.719 0.186 ----- -0.619 -0.139 -0.435 RESID 86 (E): -1.866 0.383 ----- -0.332 0.987 -0.276 RESID 87 (C): -2.155 0.265 ----- -3.800 1.229 -0.580 RESID 88 (I): 1.041 -0.599 ----- 1.625 0.833 -0.894 RESID 89 (G): -3.416 ----- ----- -1.207 ----- 0.500 RESID 90 (Y): -1.495 -0.510 ----- -0.780 -1.652 0.378 RESID 91 (F): -0.359 0.179 ----- -1.995 3.020 -0.126 RESID 92 (S): ----- -0.005 ----- ----- ----- 0.019 RESID 93 (E): 1.376 0.153 ----- 0.365 -0.780 0.073 RESID 94 (P): ----- 0.404 ----- 0.662 -0.689 ----- RESID 95 (F): 2.399 -0.044 ----- -1.000 0.932 0.616 RESID 96 (L): -0.015 -0.329 ----- 0.278 0.298 -0.936 RESID 97 (V): -0.553 0.757 ----- -0.833 0.377 0.237 RESID 98 (V): -4.008 0.452 ----- -0.869 -0.180 0.180 RESID 99 (S): -1.550 -0.286 ----- 0.679 -0.397 -1.270 RESID 100 (S): -6.765 -0.442 ----- -1.457 0.534 -1.319 RESID 101 (D): -1.949 -0.092 ----- -1.494 -0.290 -0.854 RESID 102 (L): -3.481 -0.148 ----- -0.473 1.811 -0.915 RESID 103 (I): ----- 0.093 ----- ----- ----- -0.215 RESID 104 (N): ----- -0.014 ----- -0.261 1.887 -0.533 RESID 105 (L): ----- 0.462 ----- -1.127 3.365 0.198 RESID 106 (K): ----- -0.041 ----- -1.076 0.533 1.843 RESID 107 (S): 2.687 -0.136 ----- -2.782 ----- 0.107 RESID 108 (K): -1.038 -0.337 ----- 0.846 -0.290 -1.668 RESID 109 (I): -2.881 -0.027 ----- 0.203 1.185 -0.809 RESID 110 (I): -0.663 -0.108 ----- -1.358 -0.206 -0.360 RESID 111 (N): -0.475 -0.323 ----- -0.635 -1.680 0.327 RESID 112 (S): -3.206 0.040 ----- -0.676 -0.567 -0.352 RESID 113 (I): 3.242 -0.359 ----- 1.768 1.389 -0.706 RESID 114 (V): -2.394 -0.494 ----- -0.498 0.637 0.354 RESID 115 (D): -5.172 0.026 ----- -0.725 -0.821 -0.078 RESID 116 (Y): 1.463 -0.079 ----- -0.437 -0.477 0.234 RESID 117 (F): -2.697 -0.168 ----- 0.611 -0.518 -0.353 RESID 118 (Y): -3.074 0.228 ----- -1.032 -1.178 -0.801 RESID 119 (C): 1.728 0.141 ----- -1.119 -1.179 0.168 RESID 120 (I): -0.999 0.279 ----- -1.964 -1.024 0.278 RESID 121 (K): 1.534 -0.547 ----- -1.749 0.449 0.013 RESID 122 (A): -4.707 -0.058 ----- -1.043 -0.323 -0.855 RESID 123 (K): -0.613 -0.016 ----- -0.201 0.104 -0.452 RESID 124 (T): -4.057 -0.157 ----- -1.866 -0.323 0.299 RESID 125 (P): ----- 0.191 ----- -0.243 0.098 ----- RESID 126 (D): -2.965 -0.012 ----- -2.164 -1.282 -0.004 RESID 127 (V): 0.564 -0.419 ----- 1.862 -0.432 0.317 RESID 128 (E): -3.366 -0.315 ----- 0.273 2.811 0.206 RESID 129 (A): -0.080 -0.054 ----- -0.271 -0.224 0.358 RESID 130 (L): -0.888 0.102 ----- -1.417 2.217 0.462 RESID 131 (A): 2.591 0.107 ----- 0.054 -2.753 -0.262 RESID 132 (V): 0.288 -0.747 ----- 2.742 -3.378 -0.935 RESID 133 (M): 0.411 0.103 ----- -1.027 0.218 0.177 RESID 134 (I): 4.271 0.274 ----- -0.176 2.341 0.827 RESID 135 (P): ----- 0.234 ----- 0.726 0.115 ----- RESID 136 (K): -1.049 -0.064 ----- 0.078 -0.180 -0.063 RESID 137 (E): 0.063 -0.064 ----- -0.068 -1.196 0.643 RESID 138 (K): 1.976 -0.081 ----- -1.141 -0.532 0.256 RESID 139 (Y): -3.078 0.342 ----- -2.122 1.996 0.103 RESID 140 (P): ----- 0.072 ----- -1.140 -0.650 ----- RESID 141 (N): 5.936 -0.260 ----- 0.275 -0.574 0.095 RESID 142 (P): ----- -0.123 ----- -1.325 -1.133 ----- RESID 143 (S): ----- ----- ----- ----- ----- 0.304 RESID 145 (D): ----- -0.105 ----- 0.040 -0.732 0.299 RESID 146 (F): ----- -0.053 ----- 1.623 ----- 0.686 RESID 147 (N): ----- -0.400 ----- 0.614 -1.514 -0.382 RESID 148 (G): ----- ----- ----- 0.246 ----- 0.761 RESID 149 (L): 0.363 0.572 ----- -1.671 2.452 -0.569 RESID 150 (V): 3.598 0.057 ----- 0.668 1.610 1.294 RESID 151 (P): ----- 0.200 ----- 1.378 -1.067 ----- RESID 152 (A): 0.602 -0.067 ----- 0.039 -0.567 -0.060 RESID 153 (G): -3.277 ----- ----- 0.213 ----- -0.042 RESID 154 (I): -0.838 -0.132 ----- 0.705 -0.319 -0.818 RESID 155 (N): 3.452 0.158 ----- 0.240 -0.132 0.021 RESID 156 (V): -0.635 0.184 ----- 0.644 -1.060 0.321 RESID 157 (V): 1.604 -0.127 ----- 0.755 -0.123 0.142 RESID 158 (S): 1.130 -0.242 ----- 4.999 -1.907 0.496 RESID 159 (P): ----- -0.129 ----- -1.116 -2.238 ----- RESID 160 (K): 2.693 0.009 ----- -0.712 0.021 -0.023 RESID 161 (H): ----- -0.188 ----- 1.303 1.345 0.120 RESID 162 (G): ----- ----- ----- 0.745 ----- 0.384 RESID 163 (Y): ----- -0.596 ----- 1.724 -2.075 0.119 RESID 164 (Q): 4.707 -0.122 ----- -0.863 -0.475 -0.941 RESID 165 (K): 3.047 -0.125 ----- 0.050 -1.271 0.086 RESID 166 (E): 4.581 0.246 ----- -0.178 1.800 -0.165 RESID 167 (E): 0.587 0.085 ----- -0.323 0.553 -0.640 RESID 168 (I): -1.834 -0.038 ----- 0.374 1.341 0.248 RESID 169 (M): -1.122 -0.426 ----- -0.250 -0.935 -0.621 RESID 170 (V): 1.934 -0.581 ----- 0.755 -1.077 0.157 RESID 171 (I): 0.399 -0.173 ----- 0.286 -0.056 0.299 RESID 172 (D): 2.759 -0.033 ----- -1.340 -0.690 0.005 RESID 173 (E): -2.027 -0.007 ----- -1.972 2.333 -0.878 RESID 174 (L): -5.113 -0.224 ----- 0.673 -2.555 0.053 RESID 175 (I): 10.645 0.030 ----- 1.062 -1.339 -0.852 RESID 176 (F): ----- -0.025 ----- 1.231 ----- 0.062 RESID 177 (N): ----- -0.737 ----- 2.192 -3.353 -0.222 RESID 178 (I): ----- -0.304 ----- ----- ----- 0.162 RESID 179 (N): ----- 0.291 ----- -2.346 1.718 0.190 RESID 180 (T): 0.312 0.186 ----- -1.040 2.422 0.576 RESID 181 (K): 4.688 -0.177 ----- 0.403 0.368 0.883 RESID 182 (D): ----- 0.242 ----- -0.577 0.912 0.187 RESID 183 (D): 1.095 0.162 ----- -0.061 0.984 0.089 RESID 184 (L): -2.417 -0.022 ----- -0.258 -0.418 -0.206 RESID 185 (K): -0.876 0.091 ----- -0.218 -0.228 -0.426 RESID 186 (L): 0.046 0.022 ----- -0.260 0.253 -0.367 RESID 187 (A): -0.711 0.019 ----- -0.344 0.911 -0.167 RESID 188 (E): -2.412 -0.196 ----- 1.104 0.374 -0.373 RESID 189 (M): -4.249 -0.026 ----- -0.783 -0.697 -0.523 RESID 190 (L): 0.952 -0.114 ----- -0.950 1.425 0.198 RESID 191 (L): -0.926 0.228 ----- -1.062 0.767 -0.000 RESID 192 (K): -0.008 0.261 ----- -0.258 -0.104 -0.326 RESID 193 (K): ----- 0.144 ----- -1.987 -0.121 0.326 RESID 194 (D): -0.237 0.159 ----- -1.899 0.296 -0.296 RESID 195 (G): 0.333 ----- ----- 0.522 ----- 0.303 DATA CS_STAT_INFO N RMS: 2.811 ppm Count: 148 Average Difference: 0.482 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 190 Average Difference: 0.026 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 178 Average Difference: 0.202 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 166 Average Difference: 0.108 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 171 Average Difference: 0.027 +/- 0.598 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 123.368 6.008 RESID 2 (D): HA 5.596 5.596 5.329 0.267 RESID 2 (D): CA 53.836 53.836 53.496 0.340 RESID 2 (D): CB 43.829 43.829 45.527 -1.698 RESID 2 (D): H 9.699 9.699 8.383 1.316 RESID 3 (A): N 118.044 118.044 121.998 -3.954 RESID 3 (A): HA 5.754 5.754 4.703 1.051 RESID 3 (A): CA 49.866 49.866 50.643 -0.777 RESID 3 (A): CB 24.963 24.963 21.775 3.188 RESID 3 (A): H 8.944 8.944 9.100 -0.156 RESID 4 (L): N 123.662 123.662 126.394 -2.732 RESID 4 (L): HA 5.504 5.504 5.652 -0.148 RESID 4 (L): CA 52.626 52.626 53.450 -0.824 RESID 4 (L): CB 45.856 45.856 45.182 0.674 RESID 4 (L): H 9.674 9.674 8.713 0.961 RESID 5 (I): N 124.004 124.004 127.137 -3.133 RESID 5 (I): HA 4.879 4.879 4.491 0.388 RESID 5 (I): CA 59.366 59.366 60.300 -0.934 RESID 5 (I): CB 38.715 38.715 38.852 -0.137 RESID 5 (I): H 9.470 9.470 9.233 0.237 RESID 6 (M): N 126.181 126.181 125.839 0.342 RESID 6 (M): HA 4.594 4.594 5.252 -0.658 RESID 6 (M): CA 54.699 54.699 54.440 0.259 RESID 6 (M): CB 32.126 32.126 32.044 0.082 RESID 6 (M): H 8.631 8.631 8.785 -0.154 RESID 7 (A): N 130.960 130.960 126.545 4.415 RESID 7 (A): HA 4.756 4.756 4.732 0.024 RESID 7 (A): CA 51.103 51.103 51.611 -0.507 RESID 7 (A): CB 19.036 19.036 19.624 -0.588 RESID 7 (A): H 8.401 8.401 8.616 -0.215 RESID 8 (G): N 104.612 104.612 110.051 -5.439 RESID 8 (G): CA 45.373 45.373 45.290 0.083 RESID 8 (G): H 8.134 8.134 8.127 0.007 RESID 20 (P): HA 4.249 4.249 4.289 -0.040 RESID 20 (P): CA 65.266 65.266 65.021 0.245 RESID 20 (P): CB 32.111 32.111 31.958 0.153 RESID 21 (L): N 109.333 109.333 116.027 -6.694 RESID 21 (L): HA 4.285 4.285 4.233 0.052 RESID 21 (L): CA 52.514 52.514 53.776 -1.262 RESID 21 (L): CB 41.059 41.059 41.265 -0.206 RESID 21 (L): H 7.497 7.497 7.877 -0.380 RESID 22 (I): N 122.694 122.694 122.689 0.005 RESID 22 (I): HA 3.625 3.625 3.885 -0.260 RESID 22 (I): CA 62.818 62.818 62.207 0.611 RESID 22 (I): CB 38.046 38.046 37.655 0.391 RESID 22 (I): H 7.550 7.550 7.573 -0.023 RESID 23 (K): N 124.165 124.165 128.124 -3.959 RESID 23 (K): HA 4.634 4.634 4.716 -0.082 RESID 23 (K): CA 55.008 55.008 54.948 0.060 RESID 23 (K): CB 33.136 33.136 32.962 0.174 RESID 23 (K): H 7.973 7.973 8.419 -0.446 RESID 24 (L): N 124.041 124.041 127.264 -3.223 RESID 24 (L): HA 4.688 4.688 4.621 0.067 RESID 24 (L): CA 53.800 53.800 54.661 -0.861 RESID 24 (L): CB 44.599 44.599 43.628 0.971 RESID 24 (L): H 9.010 9.010 9.144 -0.134 RESID 25 (C): HA 3.989 3.989 4.184 -0.195 RESID 25 (C): CA 59.797 59.797 60.218 -0.421 RESID 25 (C): CB 26.086 26.086 26.433 -0.347 RESID 25 (C): H 8.445 8.445 9.345 -0.900 RESID 26 (G): CA 45.369 45.369 44.959 0.410 RESID 26 (G): H 8.564 8.564 8.323 0.241 RESID 27 (R): N 119.594 119.594 120.538 -0.944 RESID 27 (R): HA 4.829 4.829 4.732 0.097 RESID 27 (R): CA 53.755 53.755 54.272 -0.517 RESID 27 (R): CB 32.609 32.609 33.693 -1.084 RESID 27 (R): H 7.601 7.601 7.844 -0.243 RESID 28 (C): N 121.233 121.233 119.527 1.706 RESID 28 (C): HA 4.372 4.372 4.620 -0.248 RESID 28 (C): CA 59.667 59.667 59.397 0.270 RESID 28 (C): CB 27.708 27.708 27.782 -0.074 RESID 28 (C): H 8.541 8.541 9.233 -0.692 RESID 29 (L): N 124.858 124.858 125.723 -0.865 RESID 29 (L): HA 4.244 4.244 4.057 0.187 RESID 29 (L): CA 58.820 58.820 58.408 0.412 RESID 29 (L): CB 41.126 41.126 42.125 -0.999 RESID 29 (L): H 8.727 8.727 8.571 0.156 RESID 30 (I): N 113.730 113.730 118.958 -5.228 RESID 30 (I): HA 4.280 4.280 3.786 0.494 RESID 30 (I): CA 63.425 63.425 64.663 -1.238 RESID 30 (I): CB 38.230 38.230 37.373 0.857 RESID 30 (I): H 8.965 8.965 8.102 0.863 RESID 31 (D): N 123.420 123.420 121.567 1.853 RESID 31 (D): HA 4.398 4.398 4.556 -0.158 RESID 31 (D): CA 57.632 57.632 57.823 -0.191 RESID 31 (D): CB 40.161 40.161 40.949 -0.788 RESID 31 (D): H 8.086 8.086 7.895 0.191 RESID 32 (Y): N 116.041 116.041 118.911 -2.870 RESID 32 (Y): HA 4.141 4.141 4.223 -0.082 RESID 32 (Y): CA 61.150 61.150 61.568 -0.417 RESID 32 (Y): CB 36.828 36.828 38.545 -1.718 RESID 32 (Y): H 8.007 8.007 8.091 -0.084 RESID 33 (V): N 119.618 119.618 116.781 2.837 RESID 33 (V): HA 4.027 4.027 3.817 0.210 RESID 33 (V): CA 64.307 64.307 65.774 -1.467 RESID 33 (V): CB 33.005 33.005 31.707 1.298 RESID 33 (V): H 7.584 7.584 7.839 -0.255 RESID 34 (V): N 117.527 117.527 119.395 -1.868 RESID 34 (V): HA 3.197 3.197 3.501 -0.304 RESID 34 (V): CA 67.025 67.025 66.804 0.221 RESID 34 (V): CB 31.977 31.977 31.178 0.799 RESID 34 (V): H 8.127 8.127 8.044 0.083 RESID 35 (S): N 110.295 110.295 115.291 -4.996 RESID 35 (S): HA 4.202 4.202 4.203 -0.001 RESID 35 (S): CA 64.005 64.005 63.773 0.232 RESID 35 (S): CB 60.590 60.590 61.505 -0.915 RESID 35 (S): H 7.718 7.718 8.095 -0.377 RESID 36 (P): HA 4.292 4.292 4.248 0.044 RESID 36 (P): CA 65.311 65.311 65.729 -0.418 RESID 36 (P): CB 30.416 30.416 31.516 -1.100 RESID 37 (L): N 117.720 117.720 117.803 -0.083 RESID 37 (L): HA 3.907 3.907 4.079 -0.172 RESID 37 (L): CA 57.736 57.736 57.627 0.109 RESID 37 (L): CB 41.692 41.692 41.728 -0.036 RESID 37 (L): H 6.761 6.761 7.321 -0.560 RESID 38 (L): N 121.961 121.961 119.461 2.500 RESID 38 (L): HA 4.020 4.020 3.974 0.046 RESID 38 (L): CA 57.149 57.149 57.597 -0.448 RESID 38 (L): CB 42.207 42.207 42.160 0.048 RESID 38 (L): H 8.318 8.318 8.564 -0.246 RESID 39 (K): N 115.820 115.820 115.570 0.250 RESID 39 (K): HA 4.432 4.432 4.136 0.296 RESID 39 (K): CA 55.708 55.708 57.224 -1.516 RESID 39 (K): CB 32.728 32.728 32.478 0.250 RESID 39 (K): H 6.960 6.960 7.782 -0.822 RESID 40 (S): N 117.398 117.398 116.640 0.758 RESID 40 (S): HA 4.702 4.702 4.461 0.241 RESID 40 (S): CA 58.644 58.644 58.045 0.599 RESID 40 (S): CB 65.644 65.644 64.474 1.170 RESID 40 (S): H 7.501 7.501 7.629 -0.128 RESID 41 (K): N 114.948 114.948 120.427 -5.479 RESID 41 (K): HA 4.421 4.421 4.231 0.190 RESID 41 (K): CA 56.001 56.001 56.957 -0.956 RESID 41 (K): CB 32.160 32.160 32.504 -0.344 RESID 41 (K): H 9.057 9.057 8.493 0.564 RESID 42 (V): N 121.283 121.283 118.858 2.425 RESID 42 (V): HA 4.293 4.293 3.931 0.362 RESID 42 (V): CA 62.265 62.265 63.023 -0.758 RESID 42 (V): CB 31.859 31.859 32.626 -0.767 RESID 42 (V): H 7.920 7.920 7.300 0.620 RESID 43 (N): N 122.386 122.386 126.439 -4.053 RESID 43 (N): HA 4.881 4.881 4.555 0.326 RESID 43 (N): CA 54.629 54.629 55.400 -0.771 RESID 43 (N): CB 38.734 38.734 40.151 -1.417 RESID 43 (N): H 8.334 8.334 9.053 -0.719 RESID 44 (N): N 117.830 117.830 115.545 2.285 RESID 44 (N): HA 4.968 4.968 4.952 0.016 RESID 44 (N): CA 52.541 52.541 52.353 0.188 RESID 44 (N): CB 40.729 40.729 42.191 -1.462 RESID 44 (N): H 8.420 8.420 8.280 0.140 RESID 45 (I): N 121.083 121.083 120.451 0.632 RESID 45 (I): HA 4.419 4.419 4.695 -0.276 RESID 45 (I): CA 60.335 60.335 58.569 1.766 RESID 45 (I): CB 40.300 40.300 37.097 3.203 RESID 45 (I): H 8.617 8.617 8.959 -0.342 RESID 46 (F): N 126.956 126.956 127.423 -0.467 RESID 46 (F): HA 5.383 5.383 5.306 0.077 RESID 46 (F): CA 55.166 55.166 56.253 -1.087 RESID 46 (F): CB 40.822 40.822 40.684 0.138 RESID 46 (F): H 9.487 9.487 9.580 -0.093 RESID 47 (I): N 121.877 121.877 125.740 -3.863 RESID 47 (I): HA 4.689 4.689 4.800 -0.111 RESID 47 (I): CA 60.513 60.513 60.147 0.366 RESID 47 (I): CB 39.388 39.388 39.634 -0.246 RESID 47 (I): H 9.123 9.123 9.299 -0.176 RESID 48 (A): N 130.572 130.572 131.832 -1.260 RESID 48 (A): HA 5.133 5.133 4.944 0.189 RESID 48 (A): CA 50.586 50.586 50.853 -0.267 RESID 48 (A): CB 19.697 19.697 20.208 -0.511 RESID 48 (A): H 8.909 8.909 8.867 0.042 RESID 49 (T): N 112.361 112.361 113.446 -1.085 RESID 49 (T): HA 4.351 4.351 5.064 -0.713 RESID 49 (T): CA 60.038 60.038 59.853 0.185 RESID 49 (T): CB 70.350 70.350 71.726 -1.376 RESID 49 (T): H 8.479 8.479 8.791 -0.312 RESID 50 (S): N 117.929 117.929 116.489 1.440 RESID 50 (S): HA 5.504 5.504 5.689 -0.185 RESID 50 (S): CA 57.173 57.173 54.267 2.906 RESID 50 (S): CB 66.004 66.004 64.649 1.355 RESID 50 (S): H 8.224 8.224 8.018 0.206 RESID 51 (P): HA 4.448 4.448 4.362 0.086 RESID 51 (P): CA 64.248 64.248 64.900 -0.652 RESID 51 (P): CB 31.454 31.454 31.864 -0.410 RESID 52 (N): N 111.328 111.328 114.626 -3.298 RESID 52 (N): HA 4.715 4.715 4.769 -0.054 RESID 52 (N): CA 53.674 53.674 54.066 -0.392 RESID 52 (N): CB 39.388 39.388 38.786 0.602 RESID 52 (N): H 8.126 8.126 7.955 0.171 RESID 53 (T): N 111.069 111.069 111.495 -0.426 RESID 53 (T): HA 4.785 4.785 4.755 0.030 RESID 53 (T): CA 58.435 58.435 59.559 -1.125 RESID 53 (T): CB 69.350 69.350 69.595 -0.245 RESID 53 (T): H 8.015 8.015 7.956 0.059 RESID 54 (P): HA 4.504 4.504 4.939 -0.435 RESID 54 (P): CA 65.108 65.108 62.219 2.889 RESID 54 (P): CB 31.351 31.351 31.822 -0.471 RESID 55 (K): N 123.727 123.727 122.321 1.406 RESID 55 (K): HA 4.165 4.165 4.647 -0.482 RESID 55 (K): CA 58.635 58.635 57.441 1.194 RESID 55 (K): CB 30.000 30.000 33.714 -3.714 RESID 55 (K): H 10.670 10.670 7.861 2.809 RESID 56 (T): N 125.333 125.333 118.758 6.575 RESID 56 (T): HA 3.891 3.891 4.101 -0.210 RESID 56 (T): CA 68.413 68.413 66.965 1.448 RESID 56 (T): CB 67.546 67.546 68.486 -0.939 RESID 56 (T): H 9.850 9.850 8.153 1.697 RESID 57 (K): N 121.681 121.681 121.301 0.380 RESID 57 (K): HA 3.710 3.710 3.932 -0.222 RESID 57 (K): CA 60.784 60.784 61.075 -0.291 RESID 57 (K): CB 31.427 31.427 32.360 -0.933 RESID 57 (K): H 7.489 7.489 7.747 -0.258 RESID 58 (E): N 116.752 116.752 118.150 -1.398 RESID 58 (E): HA 3.992 3.992 4.061 -0.069 RESID 58 (E): CA 59.122 59.122 59.374 -0.252 RESID 58 (E): CB 29.750 29.750 28.689 1.061 RESID 58 (E): H 7.508 7.508 8.714 -1.206 RESID 59 (Y): N 120.756 120.756 121.646 -0.890 RESID 59 (Y): HA 4.283 4.283 4.196 0.087 RESID 59 (Y): CA 61.114 61.114 61.388 -0.274 RESID 59 (Y): CB 38.810 38.810 38.877 -0.067 RESID 59 (Y): H 8.565 8.565 7.971 0.594 RESID 60 (I): N 119.251 119.251 119.576 -0.325 RESID 60 (I): HA 3.516 3.516 3.493 0.023 RESID 60 (I): CA 63.139 63.139 65.713 -2.574 RESID 60 (I): CB 35.996 35.996 37.746 -1.750 RESID 60 (I): H 8.588 8.588 8.749 -0.161 RESID 61 (N): N 115.246 115.246 117.469 -2.223 RESID 61 (N): HA 4.425 4.425 4.422 0.003 RESID 61 (N): CA 54.931 54.931 56.045 -1.114 RESID 61 (N): CB 38.275 38.275 38.306 -0.031 RESID 61 (N): H 7.901 7.901 8.523 -0.622 RESID 62 (S): N 112.103 112.103 114.037 -1.934 RESID 62 (S): HA 4.418 4.418 4.348 0.070 RESID 62 (S): CA 59.613 59.613 60.254 -0.641 RESID 62 (S): CB 63.530 63.530 63.577 -0.047 RESID 62 (S): H 7.519 7.519 7.603 -0.084 RESID 63 (A): N 123.469 123.469 124.899 -1.430 RESID 63 (A): HA 3.896 3.896 3.876 0.020 RESID 63 (A): CA 54.030 54.030 54.231 -0.201 RESID 63 (A): CB 18.255 18.255 18.210 0.045 RESID 63 (A): H 8.785 8.785 7.995 0.790 RESID 64 (Y): N 113.136 113.136 114.221 -1.085 RESID 64 (Y): HA 4.832 4.832 4.930 -0.098 RESID 64 (Y): CA 57.011 57.011 57.161 -0.150 RESID 64 (Y): CB 36.310 36.310 37.686 -1.376 RESID 64 (Y): H 7.741 7.741 8.026 -0.285 RESID 65 (K): N 119.743 119.743 120.262 -0.519 RESID 65 (K): HA 4.075 4.075 4.073 0.002 RESID 65 (K): CA 58.575 58.575 58.965 -0.390 RESID 65 (K): CB 31.809 31.809 31.829 -0.020 RESID 65 (K): H 6.710 6.710 7.356 -0.646 RESID 66 (D): N 116.236 116.236 116.721 -0.485 RESID 66 (D): HA 4.518 4.518 4.425 0.093 RESID 66 (D): CA 54.885 54.885 53.826 1.059 RESID 66 (D): CB 40.148 40.148 40.474 -0.326 RESID 66 (D): H 8.464 8.464 8.286 0.178 RESID 67 (Y): N 120.165 120.165 120.818 -0.653 RESID 67 (Y): HA 4.556 4.556 4.580 -0.024 RESID 67 (Y): CA 57.157 57.157 57.522 -0.365 RESID 67 (Y): CB 37.435 37.435 39.489 -2.054 RESID 67 (Y): H 7.772 7.772 7.714 0.058 RESID 68 (K): HA 4.215 4.215 4.134 0.081 RESID 68 (K): CA 57.142 57.142 58.685 -1.544 RESID 68 (K): CB 31.845 31.845 32.378 -0.533 RESID 68 (K): H 8.189 8.189 8.895 -0.706 RESID 69 (N): N 113.782 113.782 114.359 -0.577 RESID 69 (N): HA 4.570 4.570 4.730 -0.160 RESID 69 (N): CA 52.516 52.516 53.764 -1.248 RESID 69 (N): CB 36.781 36.781 38.277 -1.496 RESID 69 (N): H 8.694 8.694 8.448 0.246 RESID 70 (I): N 119.594 119.594 120.332 -0.738 RESID 70 (I): HA 4.926 4.926 4.639 0.287 RESID 70 (I): CA 60.076 60.076 60.955 -0.879 RESID 70 (I): CB 38.398 38.398 39.195 -0.797 RESID 70 (I): H 7.065 7.065 7.038 0.027 RESID 71 (V): N 128.247 128.247 128.403 -0.156 RESID 71 (V): HA 4.129 4.129 4.313 -0.184 RESID 71 (V): CA 60.411 60.411 60.504 -0.093 RESID 71 (V): CB 35.334 35.334 35.631 -0.297 RESID 71 (V): H 8.254 8.254 9.033 -0.779 RESID 72 (V): N 126.351 126.351 126.954 -0.603 RESID 72 (V): HA 4.757 4.757 4.804 -0.047 RESID 72 (V): CA 61.504 61.504 60.651 0.853 RESID 72 (V): CB 32.003 32.003 33.591 -1.588 RESID 72 (V): H 8.400 8.400 8.265 0.135 RESID 73 (I): N 125.755 125.755 124.987 0.768 RESID 73 (I): HA 4.300 4.300 4.570 -0.270 RESID 73 (I): CA 59.410 59.410 58.761 0.649 RESID 73 (I): CB 41.035 41.035 41.514 -0.479 RESID 73 (I): H 8.918 8.918 9.049 -0.131 RESID 74 (D): N 122.997 122.997 122.508 0.489 RESID 74 (D): HA 4.940 4.940 5.384 -0.444 RESID 74 (D): CA 53.782 53.782 53.700 0.083 RESID 74 (D): CB 42.226 42.226 42.425 -0.199 RESID 74 (D): H 8.118 8.118 8.506 -0.388 RESID 75 (T): N 114.040 114.040 118.410 -4.370 RESID 75 (T): HA 4.825 4.825 4.629 0.196 RESID 75 (T): CA 59.764 59.764 61.154 -1.391 RESID 75 (T): CB 71.822 71.822 71.338 0.484 RESID 75 (T): H 8.584 8.584 8.728 -0.144 RESID 76 (S): N 115.619 115.619 119.001 -3.382 RESID 76 (S): HA 4.285 4.285 4.456 -0.171 RESID 76 (S): CA 60.943 60.943 59.646 1.297 RESID 76 (S): CB 62.652 62.652 63.006 -0.354 RESID 76 (S): H 10.293 10.293 8.985 1.308 RESID 77 (G): N 111.069 111.069 110.970 0.099 RESID 77 (G): CA 47.014 47.014 47.169 -0.155 RESID 77 (G): H 8.437 8.437 8.775 -0.338 RESID 78 (K): N 120.110 120.110 123.145 -3.035 RESID 78 (K): HA 4.084 4.084 4.251 -0.167 RESID 78 (K): CA 57.171 57.171 57.511 -0.341 RESID 78 (K): CB 32.535 32.535 32.755 -0.221 RESID 78 (K): H 8.821 8.821 7.531 1.290 RESID 79 (G): N 105.830 105.830 106.591 -0.761 RESID 79 (G): CA 44.618 44.618 44.220 0.398 RESID 79 (G): H 7.314 7.314 8.412 -1.098 RESID 80 (Y): HA 4.088 4.088 4.120 -0.032 RESID 80 (Y): CA 62.555 62.555 62.457 0.098 RESID 80 (Y): CB 38.501 38.501 38.407 0.094 RESID 80 (Y): H 8.804 8.804 8.929 -0.125 RESID 81 (I): N 117.442 117.442 116.960 0.482 RESID 81 (I): HA 3.616 3.616 3.645 -0.029 RESID 81 (I): CA 62.719 62.719 65.261 -2.542 RESID 81 (I): CB 36.908 36.908 37.567 -0.659 RESID 81 (I): H 8.205 8.205 8.319 -0.114 RESID 82 (E): N 121.402 121.402 119.338 2.064 RESID 82 (E): HA 3.909 3.909 3.913 -0.004 RESID 82 (E): CA 60.528 60.528 59.811 0.717 RESID 82 (E): CB 28.496 28.496 28.796 -0.300 RESID 82 (E): H 8.804 8.804 8.271 0.533 RESID 83 (D): N 120.627 120.627 121.039 -0.412 RESID 83 (D): HA 4.425 4.425 4.416 0.009 RESID 83 (D): CA 57.025 57.025 57.098 -0.073 RESID 83 (D): CB 39.565 39.565 41.108 -1.543 RESID 83 (D): H 8.672 8.672 8.292 0.380 RESID 84 (L): N 122.103 122.103 120.555 1.548 RESID 84 (L): HA 3.726 3.726 3.984 -0.258 RESID 84 (L): CA 58.644 58.644 58.039 0.605 RESID 84 (L): CB 41.418 41.418 40.984 0.434 RESID 84 (L): H 8.355 8.355 8.017 0.338 RESID 85 (N): N 116.365 116.365 117.966 -1.601 RESID 85 (N): HA 4.441 4.441 4.347 0.094 RESID 85 (N): CA 55.933 55.933 56.874 -0.941 RESID 85 (N): CB 38.236 38.236 38.353 -0.117 RESID 85 (N): H 8.225 8.225 8.419 -0.194 RESID 86 (E): N 118.561 118.561 120.522 -1.961 RESID 86 (E): HA 4.211 4.211 3.999 0.212 RESID 86 (E): CA 58.403 58.403 58.860 -0.457 RESID 86 (E): CB 30.150 30.150 29.270 0.880 RESID 86 (E): H 7.788 7.788 8.024 -0.236 RESID 87 (C): N 115.977 115.977 117.601 -1.624 RESID 87 (C): HA 4.534 4.534 4.263 0.271 RESID 87 (C): CA 60.840 60.840 64.719 -3.879 RESID 87 (C): CB 29.156 29.156 27.896 1.260 RESID 87 (C): H 7.906 7.906 8.457 -0.551 RESID 88 (I): N 117.140 117.140 116.264 0.876 RESID 88 (I): HA 3.651 3.651 4.203 -0.552 RESID 88 (I): CA 65.618 65.618 64.001 1.617 RESID 88 (I): CB 38.409 38.409 37.429 0.980 RESID 88 (I): H 7.439 7.439 8.307 -0.868 RESID 89 (G): N 103.966 103.966 106.797 -2.831 RESID 89 (G): CA 45.438 45.438 46.504 -1.066 RESID 89 (G): H 8.076 8.076 7.689 0.387 RESID 90 (Y): N 117.134 117.134 118.889 -1.755 RESID 90 (Y): HA 3.754 3.754 4.204 -0.450 RESID 90 (Y): CA 58.747 58.747 60.163 -1.416 RESID 90 (Y): CB 36.461 36.461 38.293 -1.832 RESID 90 (Y): H 7.435 7.435 7.161 0.274 RESID 91 (F): N 117.317 117.317 116.344 0.973 RESID 91 (F): HA 4.509 4.509 4.350 0.159 RESID 91 (F): CA 56.909 56.909 58.500 -1.591 RESID 91 (F): CB 42.589 42.589 40.001 2.588 RESID 91 (F): H 7.426 7.426 7.401 0.025 RESID 92 (S): HA 4.602 4.602 4.584 0.018 RESID 92 (S): H 8.646 8.646 8.668 -0.022 RESID 93 (E): N 121.680 121.680 121.137 0.543 RESID 93 (E): HA 4.887 4.887 4.890 -0.003 RESID 93 (E): CA 53.750 53.750 52.908 0.842 RESID 93 (E): CB 31.179 31.179 32.293 -1.114 RESID 93 (E): H 8.049 8.049 7.887 0.162 RESID 94 (P): HA 4.845 4.845 4.648 0.197 RESID 94 (P): CA 64.039 64.039 63.058 0.981 RESID 94 (P): CB 31.436 31.436 32.254 -0.818 RESID 95 (F): N 121.556 121.556 117.246 4.310 RESID 95 (F): HA 5.059 5.059 4.946 0.113 RESID 95 (F): CA 54.374 54.374 55.425 -1.051 RESID 95 (F): CB 42.574 42.574 41.501 1.073 RESID 95 (F): H 8.671 8.671 8.375 0.296 RESID 96 (L): N 121.432 121.432 121.637 -0.205 RESID 96 (L): HA 4.588 4.588 4.945 -0.357 RESID 96 (L): CA 53.868 53.868 53.535 0.333 RESID 96 (L): CB 44.598 44.598 43.650 0.948 RESID 96 (L): H 8.198 8.198 9.067 -0.869 RESID 97 (V): N 126.078 126.078 125.978 0.100 RESID 97 (V): HA 5.086 5.086 4.396 0.690 RESID 97 (V): CA 61.380 61.380 60.794 0.586 RESID 97 (V): CB 33.388 33.388 33.826 -0.438 RESID 97 (V): H 9.421 9.421 9.066 0.355 RESID 98 (V): N 123.693 123.693 121.306 2.387 RESID 98 (V): HA 4.919 4.919 4.681 0.238 RESID 98 (V): CA 59.293 59.293 59.262 0.031 RESID 98 (V): CB 35.492 35.492 34.925 0.567 RESID 98 (V): H 9.114 9.114 7.912 1.202 RESID 99 (S): N 118.500 118.500 117.102 1.398 RESID 99 (S): HA 4.687 4.687 5.029 -0.342 RESID 99 (S): CA 58.438 58.438 56.956 1.482 RESID 99 (S): CB 63.916 63.916 64.600 -0.684 RESID 99 (S): H 7.687 7.687 8.770 -1.083 RESID 100 (S): N 111.974 111.974 119.933 -7.959 RESID 100 (S): HA 4.049 4.049 4.335 -0.286 RESID 100 (S): CA 58.854 58.854 60.092 -1.238 RESID 100 (S): CB 64.005 64.005 63.262 0.743 RESID 100 (S): H 7.671 7.671 8.959 -1.288 RESID 101 (D): N 115.977 115.977 117.608 -1.631 RESID 101 (D): HA 4.604 4.604 4.686 -0.082 RESID 101 (D): CA 51.985 51.985 53.489 -1.504 RESID 101 (D): CB 40.731 40.731 40.416 0.315 RESID 101 (D): H 7.666 7.666 8.205 -0.539 RESID 102 (L): N 117.011 117.011 121.131 -4.120 RESID 102 (L): HA 4.529 4.529 4.468 0.061 RESID 102 (L): CA 54.199 54.199 54.632 -0.433 RESID 102 (L): CB 44.314 44.314 42.187 2.127 RESID 102 (L): H 6.296 6.296 7.222 -0.926 RESID 103 (I): HA 4.290 4.290 4.374 -0.084 RESID 103 (I): H 8.495 8.495 8.833 -0.338 RESID 104 (N): HA 4.712 4.712 4.788 -0.076 RESID 104 (N): CA 53.430 53.430 53.230 0.200 RESID 104 (N): CB 38.660 38.660 40.619 -1.959 RESID 104 (N): H 8.043 8.043 8.625 -0.582 RESID 105 (L): HA 5.089 5.089 4.438 0.651 RESID 105 (L): CA 53.310 53.310 55.551 -2.241 RESID 105 (L): CB 46.215 46.215 41.105 5.110 RESID 105 (L): H 8.469 8.469 8.562 -0.093 RESID 106 (K): HA 4.286 4.286 4.511 -0.225 RESID 106 (K): CA 56.840 56.840 55.586 1.254 RESID 106 (K): CB 32.830 32.830 32.976 -0.146 RESID 106 (K): H 9.287 9.287 8.275 1.012 RESID 107 (S): N 118.638 118.638 115.596 3.042 RESID 107 (S): HA 3.986 3.986 4.094 -0.108 RESID 107 (S): CA 58.570 58.570 61.345 -2.775 RESID 107 (S): H 8.600 8.600 8.464 0.136 RESID 108 (K): N 118.990 118.990 120.635 -1.645 RESID 108 (K): HA 3.960 3.960 4.188 -0.228 RESID 108 (K): CA 59.433 59.433 58.552 0.881 RESID 108 (K): CB 31.959 31.959 32.128 -0.169 RESID 108 (K): H 6.275 6.275 8.008 -1.733 RESID 109 (I): N 118.431 118.431 120.917 -2.486 RESID 109 (I): HA 3.862 3.862 3.886 -0.024 RESID 109 (I): CA 62.903 62.903 62.032 0.871 RESID 109 (I): CB 37.931 37.931 36.938 0.993 RESID 109 (I): H 6.857 6.857 7.987 -1.130 RESID 110 (I): N 119.852 119.852 121.027 -1.175 RESID 110 (I): HA 3.385 3.385 3.489 -0.104 RESID 110 (I): CA 64.875 64.875 66.200 -1.325 RESID 110 (I): CB 37.204 37.204 37.364 -0.160 RESID 110 (I): H 7.420 7.420 7.648 -0.228 RESID 111 (N): N 117.216 117.216 117.775 -0.559 RESID 111 (N): HA 4.191 4.191 4.435 -0.244 RESID 111 (N): CA 55.677 55.677 56.800 -1.123 RESID 111 (N): CB 36.734 36.734 38.239 -1.505 RESID 111 (N): H 8.428 8.428 7.695 0.733 RESID 112 (S): N 114.401 114.401 116.292 -1.891 RESID 112 (S): HA 4.319 4.319 4.231 0.088 RESID 112 (S): CA 61.571 61.571 61.810 -0.239 RESID 112 (S): CB 62.604 62.604 63.206 -0.602 RESID 112 (S): H 7.696 7.696 7.888 -0.192 RESID 113 (I): N 125.705 125.705 119.734 5.971 RESID 113 (I): HA 3.560 3.560 3.999 -0.439 RESID 113 (I): CA 65.327 65.327 64.759 0.568 RESID 113 (I): CB 38.280 38.280 37.539 0.741 RESID 113 (I): H 7.871 7.871 8.639 -0.768 RESID 114 (V): N 119.594 119.594 122.229 -2.635 RESID 114 (V): HA 3.245 3.245 3.817 -0.572 RESID 114 (V): CA 67.082 67.082 67.935 -0.853 RESID 114 (V): CB 32.242 32.242 31.491 0.751 RESID 114 (V): H 7.965 7.965 7.837 0.128 RESID 115 (D): N 115.590 115.590 120.568 -4.978 RESID 115 (D): HA 4.492 4.492 4.440 0.052 RESID 115 (D): CA 56.956 56.956 58.006 -1.050 RESID 115 (D): CB 39.678 39.678 40.871 -1.194 RESID 115 (D): H 8.170 8.170 8.003 0.167 RESID 116 (Y): N 122.848 122.848 121.854 0.994 RESID 116 (Y): HA 4.138 4.138 4.155 -0.017 RESID 116 (Y): CA 61.345 61.345 62.018 -0.673 RESID 116 (Y): CB 38.351 38.351 38.737 -0.386 RESID 116 (Y): H 8.421 8.421 8.464 -0.043 RESID 117 (F): N 118.351 118.351 120.334 -1.983 RESID 117 (F): HA 3.801 3.801 3.993 -0.192 RESID 117 (F): CA 62.315 62.315 61.671 0.644 RESID 117 (F): CB 38.226 38.226 38.832 -0.606 RESID 117 (F): H 8.552 8.552 9.037 -0.485 RESID 118 (Y): N 114.815 114.815 117.438 -2.623 RESID 118 (Y): HA 4.041 4.041 3.827 0.214 RESID 118 (Y): CA 61.353 61.353 62.227 -0.874 RESID 118 (Y): CB 36.770 36.770 37.945 -1.175 RESID 118 (Y): H 7.819 7.819 8.581 -0.762 RESID 119 (C): N 120.627 120.627 119.549 1.078 RESID 119 (C): HA 4.094 4.094 4.033 0.061 RESID 119 (C): CA 62.453 62.453 62.260 0.193 RESID 119 (C): CB 25.998 25.998 26.512 -0.514 RESID 119 (C): H 8.122 8.122 8.102 0.020 RESID 120 (I): N 119.206 119.206 120.376 -1.170 RESID 120 (I): HA 3.726 3.726 3.412 0.314 RESID 120 (I): CA 63.327 63.327 65.265 -1.938 RESID 120 (I): CB 36.492 36.492 37.274 -0.782 RESID 120 (I): H 8.171 8.171 7.887 0.284 RESID 121 (K): N 121.531 121.531 119.895 1.636 RESID 121 (K): HA 3.726 3.726 3.987 -0.261 RESID 121 (K): CA 56.852 56.852 59.208 -2.356 RESID 121 (K): CB 31.927 31.927 31.815 0.112 RESID 121 (K): H 7.938 7.938 7.955 -0.017 RESID 122 (A): N 117.855 117.855 121.345 -3.490 RESID 122 (A): HA 4.048 4.048 4.098 -0.050 RESID 122 (A): CA 53.574 53.574 54.786 -1.212 RESID 122 (A): CB 18.026 18.026 18.521 -0.495 RESID 122 (A): H 7.170 7.170 8.006 -0.836 RESID 123 (K): N 116.107 116.107 116.791 -0.684 RESID 123 (K): HA 4.231 4.231 4.199 0.032 RESID 123 (K): CA 57.413 57.413 57.753 -0.340 RESID 123 (K): CB 33.662 33.662 33.327 0.335 RESID 123 (K): H 7.107 7.107 7.726 -0.619 RESID 124 (T): N 113.283 113.283 116.018 -2.735 RESID 124 (T): HA 4.622 4.622 4.778 -0.156 RESID 124 (T): CA 57.443 57.443 59.861 -2.418 RESID 124 (T): CB 69.312 69.312 70.636 -1.324 RESID 124 (T): H 8.475 8.475 7.778 0.697 RESID 125 (P): HA 4.612 4.612 4.389 0.223 RESID 125 (P): CA 64.175 64.175 64.097 0.078 RESID 125 (P): CB 31.958 31.958 32.104 -0.146 RESID 126 (D): N 115.073 115.073 118.777 -3.704 RESID 126 (D): HA 4.401 4.401 4.389 0.012 RESID 126 (D): CA 53.385 53.385 56.658 -3.273 RESID 126 (D): CB 39.485 39.485 40.515 -1.030 RESID 126 (D): H 8.228 8.228 8.293 -0.065 RESID 127 (V): N 120.369 120.369 119.743 0.626 RESID 127 (V): HA 3.456 3.456 3.852 -0.396 RESID 127 (V): CA 64.922 64.922 62.593 2.329 RESID 127 (V): CB 31.670 31.670 32.584 -0.914 RESID 127 (V): H 7.533 7.533 7.162 0.371 RESID 128 (E): N 124.563 124.563 127.816 -3.253 RESID 128 (E): HA 4.396 4.396 4.745 -0.349 RESID 128 (E): CA 55.677 55.677 55.836 -0.159 RESID 128 (E): CB 33.491 33.491 31.163 2.328 RESID 128 (E): H 8.394 8.394 8.528 -0.134 RESID 129 (A): N 120.240 120.240 121.666 -1.426 RESID 129 (A): HA 4.746 4.746 4.918 -0.172 RESID 129 (A): CA 50.489 50.489 50.899 -0.410 RESID 129 (A): CB 22.559 22.559 22.816 -0.257 RESID 129 (A): H 8.072 8.072 8.205 -0.133 RESID 130 (L): N 121.224 121.224 121.821 -0.597 RESID 130 (L): HA 5.239 5.239 5.261 -0.022 RESID 130 (L): CA 52.689 52.689 54.029 -1.340 RESID 130 (L): CB 49.147 49.147 47.551 1.596 RESID 130 (L): H 9.174 9.174 8.646 0.528 RESID 131 (A): N 130.500 130.500 126.244 4.256 RESID 131 (A): HA 4.968 4.968 4.756 0.212 RESID 131 (A): CA 50.489 50.489 50.620 -0.131 RESID 131 (A): CB 20.076 20.076 22.027 -1.951 RESID 131 (A): H 9.010 9.010 9.191 -0.181 RESID 132 (V): N 122.575 122.575 125.584 -3.009 RESID 132 (V): HA 4.719 4.719 5.084 -0.365 RESID 132 (V): CA 61.996 61.996 61.735 0.261 RESID 132 (V): CB 31.226 31.226 32.568 -1.342 RESID 132 (V): H 7.451 7.451 7.955 -0.504 RESID 133 (M): N 127.214 127.214 125.104 2.110 RESID 133 (M): HA 5.283 5.283 5.346 -0.063 RESID 133 (M): CA 53.187 53.187 54.452 -1.265 RESID 133 (M): CB 37.536 37.536 37.218 0.318 RESID 133 (M): H 9.226 9.226 9.051 0.175 RESID 134 (I): N 119.296 119.296 113.706 5.590 RESID 134 (I): HA 5.301 5.301 4.850 0.451 RESID 134 (I): CA 57.053 57.053 57.711 -0.658 RESID 134 (I): CB 41.972 41.972 40.435 1.537 RESID 134 (I): H 9.242 9.242 8.114 1.128 RESID 135 (P): HA 4.615 4.615 4.456 0.159 RESID 135 (P): CA 63.400 63.400 63.597 -0.197 RESID 135 (P): CB 32.401 32.401 32.097 0.304 RESID 136 (K): N 123.856 123.856 124.724 -0.868 RESID 136 (K): HA 3.872 3.872 4.058 -0.186 RESID 136 (K): CA 59.501 59.501 58.490 1.011 RESID 136 (K): CB 32.343 32.343 31.608 0.735 RESID 136 (K): H 8.483 8.483 8.668 -0.185 RESID 137 (E): N 116.091 116.091 116.771 -0.680 RESID 137 (E): HA 4.091 4.091 4.120 -0.029 RESID 137 (E): CA 58.346 58.346 58.606 -0.260 RESID 137 (E): CB 28.428 28.428 29.431 -1.004 RESID 137 (E): H 9.133 9.133 8.352 0.781 RESID 138 (K): N 116.786 116.786 115.823 0.963 RESID 138 (K): HA 4.228 4.228 4.262 -0.034 RESID 138 (K): CA 54.977 54.977 56.422 -1.445 RESID 138 (K): CB 32.702 32.702 33.216 -0.514 RESID 138 (K): H 7.774 7.774 7.561 0.213 RESID 139 (Y): N 122.480 122.480 123.161 -0.681 RESID 139 (Y): HA 4.613 4.613 4.279 0.334 RESID 139 (Y): CA 55.646 55.646 57.510 -1.864 RESID 139 (Y): CB 40.911 40.911 38.727 2.183 RESID 139 (Y): H 7.655 7.655 7.363 0.292 RESID 140 (P): HA 4.251 4.251 4.164 0.087 RESID 140 (P): CA 63.487 63.487 64.475 -0.988 RESID 140 (P): CB 31.343 31.343 31.910 -0.567 RESID 141 (N): N 116.401 116.401 114.428 1.973 RESID 141 (N): HA 4.789 4.789 5.038 -0.249 RESID 141 (N): CA 51.804 51.804 49.954 1.850 RESID 141 (N): CB 38.580 38.580 39.263 -0.683 RESID 141 (N): H 7.696 7.696 8.029 -0.333 RESID 142 (P): HA 4.425 4.425 4.553 -0.128 RESID 142 (P): CA 63.300 63.300 62.311 0.989 RESID 142 (P): CB 31.635 31.635 33.114 -1.480 RESID 143 (S): H 8.316 8.316 8.610 -0.294 RESID 145 (D): HA 4.620 4.620 4.448 0.172 RESID 145 (D): CA 54.520 54.520 56.476 -1.956 RESID 145 (D): CB 40.700 40.700 40.964 -0.264 RESID 145 (D): H 8.356 8.356 8.335 0.021 RESID 146 (F): HA 4.624 4.624 4.572 0.052 RESID 146 (F): CA 58.250 58.250 57.575 0.675 RESID 146 (F): H 8.446 8.446 7.740 0.706 RESID 147 (N): HA 4.710 4.710 4.446 0.265 RESID 147 (N): CA 53.430 53.430 53.825 -0.395 RESID 147 (N): CB 38.660 38.660 37.295 1.365 RESID 147 (N): H 8.396 8.396 8.004 0.392 RESID 148 (G): CA 45.355 45.355 44.510 0.845 RESID 148 (G): H 9.112 9.112 7.744 1.368 RESID 149 (L): N 121.919 121.919 118.039 3.880 RESID 149 (L): HA 4.948 4.948 4.665 0.283 RESID 149 (L): CA 53.188 53.188 54.109 -0.921 RESID 149 (L): CB 45.563 45.563 43.845 1.718 RESID 149 (L): H 7.665 7.665 8.032 -0.367 RESID 150 (V): N 121.919 121.919 116.599 5.320 RESID 150 (V): HA 4.591 4.591 4.523 0.068 RESID 150 (V): CA 58.216 58.216 58.216 -0.000 RESID 150 (V): CB 34.491 34.491 32.813 1.678 RESID 150 (V): H 9.516 9.516 8.566 0.950 RESID 151 (P): HA 4.769 4.769 4.493 0.276 RESID 151 (P): CA 63.308 63.308 63.503 -0.195 RESID 151 (P): CB 31.701 31.701 31.816 -0.115 RESID 152 (A): N 123.469 123.469 125.960 -2.491 RESID 152 (A): HA 4.302 4.302 4.505 -0.203 RESID 152 (A): CA 52.261 52.261 52.175 0.087 RESID 152 (A): CB 20.082 20.082 20.149 -0.067 RESID 152 (A): H 8.450 8.450 8.993 -0.543 RESID 153 (G): N 102.053 102.053 104.640 -2.587 RESID 153 (G): CA 45.349 45.349 45.848 -0.499 RESID 153 (G): H 8.112 8.112 7.594 0.518 RESID 154 (I): N 116.269 116.269 115.884 0.385 RESID 154 (I): HA 4.979 4.979 4.771 0.208 RESID 154 (I): CA 59.505 59.505 59.159 0.346 RESID 154 (I): CB 41.582 41.582 41.516 0.066 RESID 154 (I): H 6.960 6.960 7.742 -0.782 RESID 155 (N): N 122.369 122.369 118.490 3.879 RESID 155 (N): HA 5.460 5.460 5.266 0.194 RESID 155 (N): CA 51.908 51.908 52.368 -0.460 RESID 155 (N): CB 42.687 42.687 42.290 0.397 RESID 155 (N): H 8.647 8.647 8.896 -0.249 RESID 156 (V): N 121.209 121.209 120.931 0.278 RESID 156 (V): HA 4.619 4.619 4.521 0.098 RESID 156 (V): CA 61.320 61.320 60.987 0.333 RESID 156 (V): CB 32.484 32.484 33.721 -1.237 RESID 156 (V): H 9.138 9.138 8.895 0.243 RESID 157 (V): N 123.122 123.122 121.613 1.509 RESID 157 (V): HA 4.352 4.352 4.477 -0.125 RESID 157 (V): CA 59.461 59.461 58.638 0.823 RESID 157 (V): CB 34.948 34.948 35.239 -0.291 RESID 157 (V): H 8.307 8.307 8.556 -0.249 RESID 158 (S): N 117.209 117.209 117.804 -0.595 RESID 158 (S): HA 4.634 4.634 4.893 -0.259 RESID 158 (S): CA 58.404 58.404 55.515 2.889 RESID 158 (S): CB 62.493 62.493 63.508 -1.015 RESID 158 (S): H 8.989 8.989 7.910 1.079 RESID 159 (P): HA 4.665 4.665 4.555 0.110 RESID 159 (P): CA 61.827 61.827 62.762 -0.935 RESID 159 (P): CB 27.797 27.797 30.960 -3.163 RESID 160 (K): N 123.495 123.495 122.024 1.471 RESID 160 (K): HA 4.381 4.381 4.463 -0.082 RESID 160 (K): CA 54.045 54.045 54.030 0.015 RESID 160 (K): CB 34.517 34.517 34.139 0.378 RESID 160 (K): H 8.182 8.182 7.789 0.393 RESID 161 (H): HA 4.574 4.574 4.764 -0.190 RESID 161 (H): CA 55.931 55.931 55.628 0.303 RESID 161 (H): CB 30.982 30.982 30.313 0.669 RESID 161 (H): H 8.276 8.276 8.468 -0.192 RESID 162 (G): CA 45.330 45.330 45.017 0.313 RESID 162 (G): H 8.366 8.366 7.540 0.826 RESID 163 (Y): HA 4.166 4.166 4.644 -0.478 RESID 163 (Y): CA 59.090 59.090 58.554 0.536 RESID 163 (Y): CB 38.282 38.282 39.225 -0.943 RESID 163 (Y): H 8.396 8.396 8.361 0.035 RESID 164 (Q): N 125.333 125.333 120.834 4.499 RESID 164 (Q): HA 4.390 4.390 4.580 -0.190 RESID 164 (Q): CA 53.771 53.771 54.017 -0.246 RESID 164 (Q): CB 30.506 30.506 31.617 -1.111 RESID 164 (Q): H 7.442 7.442 8.288 -0.846 RESID 165 (K): N 124.316 124.316 121.500 2.816 RESID 165 (K): HA 4.068 4.068 4.159 -0.091 RESID 165 (K): CA 57.149 57.149 57.032 0.117 RESID 165 (K): CB 31.809 31.809 33.225 -1.416 RESID 165 (K): H 8.743 8.743 8.661 0.082 RESID 166 (E): N 130.650 130.650 125.393 5.257 RESID 166 (E): HA 4.984 4.984 4.663 0.321 RESID 166 (E): CA 54.657 54.657 54.710 -0.053 RESID 166 (E): CB 33.976 33.976 32.249 1.727 RESID 166 (E): H 8.373 8.373 8.606 -0.233 RESID 167 (E): N 125.631 125.631 126.087 -0.456 RESID 167 (E): HA 4.721 4.721 4.610 0.111 RESID 167 (E): CA 54.138 54.138 54.340 -0.202 RESID 167 (E): CB 32.866 32.866 32.562 0.304 RESID 167 (E): H 8.147 8.147 9.006 -0.859 RESID 168 (I): N 119.469 119.469 120.888 -1.419 RESID 168 (I): HA 5.014 5.014 4.870 0.144 RESID 168 (I): CA 59.756 59.756 59.653 0.103 RESID 168 (I): CB 40.697 40.697 39.177 1.520 RESID 168 (I): H 8.701 8.701 8.500 0.201 RESID 169 (M): N 126.600 126.600 128.083 -1.483 RESID 169 (M): HA 4.477 4.477 4.823 -0.346 RESID 169 (M): CA 53.990 53.990 54.418 -0.428 RESID 169 (M): CB 35.624 35.624 36.294 -0.670 RESID 169 (M): H 8.572 8.572 9.111 -0.539 RESID 170 (V): N 127.817 127.817 126.184 1.633 RESID 170 (V): HA 4.669 4.669 5.334 -0.665 RESID 170 (V): CA 61.385 61.385 60.271 1.114 RESID 170 (V): CB 32.155 32.155 32.693 -0.538 RESID 170 (V): H 8.467 8.467 8.343 0.124 RESID 171 (I): N 123.817 123.817 123.435 0.382 RESID 171 (I): HA 4.530 4.530 4.717 -0.187 RESID 171 (I): CA 59.261 59.261 59.164 0.097 RESID 171 (I): CB 40.834 40.834 40.840 -0.006 RESID 171 (I): H 8.670 8.670 8.135 0.535 RESID 172 (D): N 121.727 121.727 117.220 4.507 RESID 172 (D): HA 4.706 4.706 4.643 0.063 RESID 172 (D): CA 52.445 52.445 53.442 -0.997 RESID 172 (D): CB 40.420 40.420 40.911 -0.491 RESID 172 (D): H 8.338 8.338 8.397 -0.059 RESID 173 (E): N 117.527 117.527 119.962 -2.435 RESID 173 (E): HA 4.426 4.426 4.469 -0.043 RESID 173 (E): CA 54.088 54.088 55.347 -1.259 RESID 173 (E): CB 33.002 33.002 31.188 1.814 RESID 173 (E): H 7.064 7.064 8.004 -0.940 RESID 174 (L): N 120.885 120.885 121.957 -1.072 RESID 174 (L): HA 4.222 4.222 4.477 -0.255 RESID 174 (L): CA 54.938 54.938 53.953 0.985 RESID 174 (L): CB 41.212 41.212 43.022 -1.810 RESID 174 (L): H 8.381 8.381 8.425 -0.044 RESID 175 (I): N 126.439 126.439 115.088 11.351 RESID 175 (I): HA 4.455 4.455 4.305 0.150 RESID 175 (I): CA 60.295 60.295 59.533 0.762 RESID 175 (I): CB 40.030 40.030 41.627 -1.597 RESID 175 (I): H 6.744 6.744 7.622 -0.878 RESID 176 (F): HA 4.624 4.624 4.789 -0.165 RESID 176 (F): CA 58.250 58.250 56.918 1.332 RESID 176 (F): H 8.446 8.446 8.614 -0.168 RESID 177 (N): HA 4.710 4.710 5.561 -0.851 RESID 177 (N): CA 53.430 53.430 50.967 2.463 RESID 177 (N): CB 38.660 38.660 41.458 -2.798 RESID 177 (N): H 8.396 8.396 8.671 -0.275 RESID 178 (I): HA 3.921 3.921 4.675 -0.754 RESID 178 (I): H 8.286 8.286 8.442 -0.156 RESID 179 (N): HA 4.826 4.826 4.690 0.136 RESID 179 (N): CA 53.430 53.430 54.369 -0.939 RESID 179 (N): CB 41.458 41.458 40.557 0.901 RESID 179 (N): H 8.552 8.552 9.493 -0.941 RESID 180 (T): N 109.911 109.911 107.776 2.135 RESID 180 (T): HA 4.763 4.763 4.663 0.100 RESID 180 (T): CA 59.450 59.450 60.074 -0.624 RESID 180 (T): CB 73.234 73.234 71.819 1.415 RESID 180 (T): H 8.459 8.459 7.501 0.958 RESID 181 (K): N 126.333 126.333 121.207 5.126 RESID 181 (K): HA 3.870 3.870 4.039 -0.169 RESID 181 (K): CA 59.578 59.578 59.870 -0.292 RESID 181 (K): CB 32.397 32.397 32.127 0.270 RESID 181 (K): H 9.532 9.532 8.750 0.782 RESID 182 (D): HA 4.624 4.624 4.378 0.246 RESID 182 (D): CA 57.144 57.144 57.545 -0.402 RESID 182 (D): CB 41.776 41.776 40.570 1.206 RESID 182 (D): H 8.445 8.445 8.393 0.052 RESID 183 (D): N 121.015 121.015 120.094 0.921 RESID 183 (D): HA 4.549 4.549 4.409 0.140 RESID 183 (D): CA 56.970 56.970 56.866 0.104 RESID 183 (D): CB 41.745 41.745 40.967 0.778 RESID 183 (D): H 7.791 7.791 7.772 0.018 RESID 184 (L): N 119.693 119.693 121.261 -1.568 RESID 184 (L): HA 3.958 3.958 4.005 -0.047 RESID 184 (L): CA 57.895 57.895 57.905 -0.010 RESID 184 (L): CB 41.418 41.418 41.956 -0.538 RESID 184 (L): H 7.540 7.540 8.089 -0.549 RESID 185 (K): N 118.302 118.302 119.435 -1.133 RESID 185 (K): HA 4.095 4.095 4.260 -0.165 RESID 185 (K): CA 58.644 58.644 59.358 -0.714 RESID 185 (K): CB 31.609 31.609 32.221 -0.612 RESID 185 (K): H 7.488 7.488 7.993 -0.505 RESID 186 (L): N 120.756 120.756 119.991 0.765 RESID 186 (L): HA 4.065 4.065 3.957 0.108 RESID 186 (L): CA 57.496 57.496 57.799 -0.303 RESID 186 (L): CB 41.197 41.197 41.826 -0.629 RESID 186 (L): H 7.462 7.462 7.899 -0.437 RESID 187 (A): N 119.852 119.852 120.617 -0.765 RESID 187 (A): HA 3.778 3.778 3.768 0.010 RESID 187 (A): CA 54.941 54.941 55.133 -0.192 RESID 187 (A): CB 19.228 19.228 18.054 1.174 RESID 187 (A): H 8.406 8.406 8.128 0.278 RESID 188 (E): N 115.977 115.977 118.794 -2.817 RESID 188 (E): HA 3.721 3.721 3.933 -0.212 RESID 188 (E): CA 59.852 59.852 59.024 0.828 RESID 188 (E): CB 29.545 29.545 29.185 0.360 RESID 188 (E): H 7.961 7.961 8.227 -0.266 RESID 189 (M): N 116.365 116.365 118.461 -2.096 RESID 189 (M): HA 4.070 4.070 4.216 -0.146 RESID 189 (M): CA 58.132 58.132 56.316 1.816 RESID 189 (M): CB 32.095 32.095 31.461 0.634 RESID 189 (M): H 7.425 7.425 7.939 -0.514 RESID 190 (L): N 119.569 119.569 120.878 -1.309 RESID 190 (L): HA 3.976 3.976 3.982 -0.006 RESID 190 (L): CA 57.053 57.053 57.789 -0.736 RESID 190 (L): CB 42.070 42.070 41.479 0.591 RESID 190 (L): H 7.997 7.997 7.492 0.505 RESID 191 (L): N 119.445 119.445 119.504 -0.059 RESID 191 (L): HA 4.097 4.097 3.865 0.232 RESID 191 (L): CA 56.930 56.930 57.893 -0.963 RESID 191 (L): CB 41.898 41.898 41.357 0.541 RESID 191 (L): H 8.042 8.042 8.085 -0.043 RESID 192 (K): N 118.873 118.873 117.959 0.914 RESID 192 (K): HA 4.211 4.211 4.087 0.124 RESID 192 (K): CA 58.631 58.631 58.846 -0.215 RESID 192 (K): CB 32.149 32.149 31.972 0.177 RESID 192 (K): H 7.810 7.810 8.176 -0.366 RESID 193 (K): HA 4.191 4.191 4.132 0.059 RESID 193 (K): CA 57.242 57.242 57.908 -0.666 RESID 193 (K): CB 32.283 32.283 32.206 0.077 RESID 193 (K): H 8.189 8.189 7.440 0.749 RESID 194 (D): N 119.336 119.336 118.069 1.267 RESID 194 (D): HA 4.647 4.647 4.493 0.154 RESID 194 (D): CA 54.426 54.426 55.133 -0.707 RESID 194 (D): CB 41.215 41.215 41.116 0.099 RESID 194 (D): H 7.893 7.893 7.829 0.064 RESID 195 (G): N 108.357 108.357 108.389 -0.032 RESID 195 (G): CA 45.373 45.373 44.723 0.650 RESID 195 (G): H 8.015 8.015 7.567 0.448 N HA C CA CB H RESID 3 (A): -3.954 1.051 ----- -0.777 3.188 -0.156 RESID 4 (L): -2.732 -0.148 ----- -0.824 0.674 0.961 RESID 5 (I): -3.133 0.388 ----- -0.934 -0.137 0.237 RESID 6 (M): 0.342 -0.658 ----- 0.259 0.082 -0.154 RESID 7 (A): 4.415 0.024 ----- -0.507 -0.588 -0.215 RESID 8 (G): -5.439 ----- ----- 0.083 ----- 0.007 RESID 20 (P): ----- -0.040 ----- 0.245 0.153 ----- RESID 21 (L): -6.694 0.052 ----- -1.262 -0.206 -0.380 RESID 22 (I): 0.005 -0.260 ----- 0.611 0.391 -0.023 RESID 23 (K): -3.959 -0.082 ----- 0.060 0.174 -0.446 RESID 24 (L): -3.223 0.067 ----- -0.861 0.971 -0.134 RESID 25 (C): ----- -0.195 ----- -0.421 -0.347 -0.900 RESID 26 (G): ----- ----- ----- 0.410 ----- 0.241 RESID 27 (R): -0.944 0.097 ----- -0.517 -1.084 -0.243 RESID 28 (C): 1.706 -0.248 ----- 0.270 -0.074 -0.692 RESID 29 (L): -0.865 0.187 ----- 0.412 -0.999 0.156 RESID 30 (I): -5.228 0.494 ----- -1.238 0.857 0.863 RESID 31 (D): 1.853 -0.158 ----- -0.191 -0.788 0.191 RESID 32 (Y): -2.870 -0.082 ----- -0.417 -1.718 -0.084 RESID 33 (V): 2.837 0.210 ----- -1.467 1.298 -0.255 RESID 34 (V): -1.868 -0.304 ----- 0.221 0.799 0.083 RESID 35 (S): -4.996 -0.001 ----- 0.232 -0.915 -0.377 RESID 36 (P): ----- 0.044 ----- -0.418 -1.100 ----- RESID 37 (L): -0.083 -0.172 ----- 0.109 -0.036 -0.560 RESID 38 (L): 2.500 0.046 ----- -0.448 0.048 -0.246 RESID 39 (K): 0.250 0.296 ----- -1.516 0.250 -0.822 RESID 40 (S): 0.758 0.241 ----- 0.599 1.170 -0.128 RESID 41 (K): -5.479 0.190 ----- -0.956 -0.344 0.564 RESID 42 (V): 2.425 0.362 ----- -0.758 -0.767 0.620 RESID 43 (N): -4.053 0.326 ----- -0.771 -1.417 -0.719 RESID 44 (N): 2.285 0.016 ----- 0.188 -1.462 0.140 RESID 45 (I): 0.632 -0.276 ----- 1.766 3.203 -0.342 RESID 46 (F): -0.467 0.077 ----- -1.087 0.138 -0.093 RESID 47 (I): -3.863 -0.111 ----- 0.366 -0.246 -0.176 RESID 48 (A): -1.260 0.189 ----- -0.267 -0.511 0.042 RESID 49 (T): -1.085 -0.713 ----- 0.185 -1.376 -0.312 RESID 50 (S): 1.440 -0.185 ----- 2.906 1.355 0.206 RESID 51 (P): ----- 0.086 ----- -0.652 -0.410 ----- RESID 52 (N): -3.298 -0.054 ----- -0.392 0.602 0.171 RESID 53 (T): -0.426 0.030 ----- -1.125 -0.245 0.059 RESID 54 (P): ----- -0.435 ----- 2.889 -0.471 ----- RESID 55 (K): 1.406 -0.482 ----- 1.194 -3.714 2.809 RESID 56 (T): 6.575 -0.210 ----- 1.448 -0.939 1.697 RESID 57 (K): 0.380 -0.222 ----- -0.291 -0.933 -0.258 RESID 58 (E): -1.398 -0.069 ----- -0.252 1.061 -1.206 RESID 59 (Y): -0.890 0.087 ----- -0.274 -0.067 0.594 RESID 60 (I): -0.325 0.023 ----- -2.574 -1.750 -0.161 RESID 61 (N): -2.223 0.003 ----- -1.114 -0.031 -0.622 RESID 62 (S): -1.934 0.070 ----- -0.641 -0.047 -0.084 RESID 63 (A): -1.430 0.020 ----- -0.201 0.045 0.790 RESID 64 (Y): -1.085 -0.098 ----- -0.150 -1.376 -0.285 RESID 65 (K): -0.519 0.002 ----- -0.390 -0.020 -0.646 RESID 66 (D): -0.485 0.093 ----- 1.059 -0.326 0.178 RESID 67 (Y): -0.653 -0.024 ----- -0.365 -2.054 0.058 RESID 68 (K): ----- 0.081 ----- -1.544 -0.533 -0.706 RESID 69 (N): -0.577 -0.160 ----- -1.248 -1.496 0.246 RESID 70 (I): -0.738 0.287 ----- -0.879 -0.797 0.027 RESID 71 (V): -0.156 -0.184 ----- -0.093 -0.297 -0.779 RESID 72 (V): -0.603 -0.047 ----- 0.853 -1.588 0.135 RESID 73 (I): 0.768 -0.270 ----- 0.649 -0.479 -0.131 RESID 74 (D): 0.489 -0.444 ----- 0.083 -0.199 -0.388 RESID 75 (T): -4.370 0.196 ----- -1.391 0.484 -0.144 RESID 76 (S): -3.382 -0.171 ----- 1.297 -0.354 1.308 RESID 77 (G): 0.099 ----- ----- -0.155 ----- -0.338 RESID 78 (K): -3.035 -0.167 ----- -0.341 -0.221 1.290 RESID 79 (G): -0.761 ----- ----- 0.398 ----- -1.098 RESID 80 (Y): ----- -0.032 ----- 0.098 0.094 -0.125 RESID 81 (I): 0.482 -0.029 ----- -2.542 -0.659 -0.114 RESID 82 (E): 2.064 -0.004 ----- 0.717 -0.300 0.533 RESID 83 (D): -0.412 0.009 ----- -0.073 -1.543 0.380 RESID 84 (L): 1.548 -0.258 ----- 0.605 0.434 0.338 RESID 85 (N): -1.601 0.094 ----- -0.941 -0.117 -0.194 RESID 86 (E): -1.961 0.212 ----- -0.457 0.880 -0.236 RESID 87 (C): -1.624 0.271 ----- -3.879 1.260 -0.551 RESID 88 (I): 0.876 -0.552 ----- 1.617 0.980 -0.868 RESID 89 (G): -2.831 ----- ----- -1.066 ----- 0.387 RESID 90 (Y): -1.755 -0.450 ----- -1.416 -1.832 0.274 RESID 91 (F): 0.973 0.159 ----- -1.591 2.588 0.025 RESID 92 (S): ----- 0.018 ----- ----- ----- -0.022 RESID 93 (E): 0.543 -0.003 ----- 0.842 -1.114 0.162 RESID 94 (P): ----- 0.197 ----- 0.981 -0.818 ----- RESID 95 (F): 4.310 0.113 ----- -1.051 1.073 0.296 RESID 96 (L): -0.205 -0.357 ----- 0.333 0.948 -0.869 RESID 97 (V): 0.100 0.690 ----- 0.586 -0.438 0.355 RESID 98 (V): 2.387 0.238 ----- 0.031 0.567 1.202 RESID 99 (S): 1.398 -0.342 ----- 1.482 -0.684 -1.083 RESID 100 (S): -7.959 -0.286 ----- -1.238 0.743 -1.288 RESID 101 (D): -1.631 -0.082 ----- -1.504 0.315 -0.539 RESID 102 (L): -4.120 0.061 ----- -0.433 2.127 -0.926 RESID 103 (I): ----- -0.084 ----- ----- ----- -0.338 RESID 104 (N): ----- -0.076 ----- 0.200 -1.959 -0.582 RESID 105 (L): ----- 0.651 ----- -2.241 5.110 -0.093 RESID 106 (K): ----- -0.225 ----- 1.254 -0.146 1.012 RESID 107 (S): 3.042 -0.108 ----- -2.775 ----- 0.136 RESID 108 (K): -1.645 -0.228 ----- 0.881 -0.169 -1.733 RESID 109 (I): -2.486 -0.024 ----- 0.871 0.993 -1.130 RESID 110 (I): -1.175 -0.104 ----- -1.325 -0.160 -0.228 RESID 111 (N): -0.559 -0.244 ----- -1.123 -1.505 0.733 RESID 112 (S): -1.891 0.088 ----- -0.239 -0.602 -0.192 RESID 113 (I): 5.971 -0.439 ----- 0.568 0.741 -0.768 RESID 114 (V): -2.635 -0.572 ----- -0.853 0.751 0.128 RESID 115 (D): -4.978 0.052 ----- -1.050 -1.194 0.167 RESID 116 (Y): 0.994 -0.017 ----- -0.673 -0.386 -0.043 RESID 117 (F): -1.983 -0.192 ----- 0.644 -0.606 -0.485 RESID 118 (Y): -2.623 0.214 ----- -0.874 -1.175 -0.762 RESID 119 (C): 1.078 0.061 ----- 0.193 -0.514 0.020 RESID 120 (I): -1.170 0.314 ----- -1.938 -0.782 0.284 RESID 121 (K): 1.636 -0.261 ----- -2.356 0.112 -0.017 RESID 122 (A): -3.490 -0.050 ----- -1.212 -0.495 -0.836 RESID 123 (K): -0.684 0.032 ----- -0.340 0.335 -0.619 RESID 124 (T): -2.735 -0.156 ----- -2.418 -1.324 0.697 RESID 125 (P): ----- 0.223 ----- 0.078 -0.146 ----- RESID 126 (D): -3.704 0.012 ----- -3.273 -1.030 -0.065 RESID 127 (V): 0.626 -0.396 ----- 2.329 -0.914 0.371 RESID 128 (E): -3.253 -0.349 ----- -0.159 2.328 -0.134 RESID 129 (A): -1.426 -0.172 ----- -0.410 -0.257 -0.133 RESID 130 (L): -0.597 -0.022 ----- -1.340 1.596 0.528 RESID 131 (A): 4.256 0.212 ----- -0.131 -1.951 -0.181 RESID 132 (V): -3.009 -0.365 ----- 0.261 -1.342 -0.504 RESID 133 (M): 2.110 -0.063 ----- -1.265 0.318 0.175 RESID 134 (I): 5.590 0.451 ----- -0.658 1.537 1.128 RESID 135 (P): ----- 0.159 ----- -0.197 0.304 ----- RESID 136 (K): -0.868 -0.186 ----- 1.011 0.735 -0.185 RESID 137 (E): -0.680 -0.029 ----- -0.260 -1.004 0.781 RESID 138 (K): 0.963 -0.034 ----- -1.445 -0.514 0.213 RESID 139 (Y): -0.681 0.334 ----- -1.864 2.183 0.292 RESID 140 (P): ----- 0.087 ----- -0.988 -0.567 ----- RESID 141 (N): 1.973 -0.249 ----- 1.850 -0.683 -0.333 RESID 142 (P): ----- -0.128 ----- 0.989 -1.480 ----- RESID 143 (S): ----- ----- ----- ----- ----- -0.294 RESID 145 (D): ----- 0.172 ----- -1.956 -0.264 0.021 RESID 146 (F): ----- 0.052 ----- 0.675 ----- 0.706 RESID 147 (N): ----- 0.265 ----- -0.395 1.365 0.392 RESID 148 (G): ----- ----- ----- 0.845 ----- 1.368 RESID 149 (L): 3.880 0.283 ----- -0.921 1.718 -0.367 RESID 150 (V): 5.320 0.068 ----- -0.000 1.678 0.950 RESID 151 (P): ----- 0.276 ----- -0.195 -0.115 ----- RESID 152 (A): -2.491 -0.203 ----- 0.087 -0.067 -0.543 RESID 153 (G): -2.587 ----- ----- -0.499 ----- 0.518 RESID 154 (I): 0.385 0.208 ----- 0.346 0.066 -0.782 RESID 155 (N): 3.879 0.194 ----- -0.460 0.397 -0.249 RESID 156 (V): 0.278 0.098 ----- 0.333 -1.237 0.243 RESID 157 (V): 1.509 -0.125 ----- 0.823 -0.291 -0.249 RESID 158 (S): -0.595 -0.259 ----- 2.889 -1.015 1.079 RESID 159 (P): ----- 0.110 ----- -0.935 -3.163 ----- RESID 160 (K): 1.471 -0.082 ----- 0.015 0.378 0.393 RESID 161 (H): ----- -0.190 ----- 0.303 0.669 -0.192 RESID 162 (G): ----- ----- ----- 0.313 ----- 0.826 RESID 163 (Y): ----- -0.478 ----- 0.536 -0.943 0.035 RESID 164 (Q): 4.499 -0.190 ----- -0.246 -1.111 -0.846 RESID 165 (K): 2.816 -0.091 ----- 0.117 -1.416 0.082 RESID 166 (E): 5.257 0.321 ----- -0.053 1.727 -0.233 RESID 167 (E): -0.456 0.111 ----- -0.202 0.304 -0.859 RESID 168 (I): -1.419 0.144 ----- 0.103 1.520 0.201 RESID 169 (M): -1.483 -0.346 ----- -0.428 -0.670 -0.539 RESID 170 (V): 1.633 -0.665 ----- 1.114 -0.538 0.124 RESID 171 (I): 0.382 -0.187 ----- 0.097 -0.006 0.535 RESID 172 (D): 4.507 0.063 ----- -0.997 -0.491 -0.059 RESID 173 (E): -2.435 -0.043 ----- -1.259 1.814 -0.940 RESID 174 (L): -1.072 -0.255 ----- 0.985 -1.810 -0.044 RESID 175 (I): 11.351 0.150 ----- 0.762 -1.597 -0.878 RESID 176 (F): ----- -0.165 ----- 1.332 ----- -0.168 RESID 177 (N): ----- -0.851 ----- 2.463 -2.798 -0.275 RESID 178 (I): ----- -0.754 ----- ----- ----- -0.156 RESID 179 (N): ----- 0.136 ----- -0.939 0.901 -0.941 RESID 180 (T): 2.135 0.100 ----- -0.624 1.415 0.958 RESID 181 (K): 5.126 -0.169 ----- -0.292 0.270 0.782 RESID 182 (D): ----- 0.246 ----- -0.402 1.206 0.052 RESID 183 (D): 0.921 0.140 ----- 0.104 0.778 0.018 RESID 184 (L): -1.568 -0.047 ----- -0.010 -0.538 -0.549 RESID 185 (K): -1.133 -0.165 ----- -0.714 -0.612 -0.505 RESID 186 (L): 0.765 0.108 ----- -0.303 -0.629 -0.437 RESID 187 (A): -0.765 0.010 ----- -0.192 1.174 0.278 RESID 188 (E): -2.817 -0.212 ----- 0.828 0.360 -0.266 RESID 189 (M): -2.096 -0.146 ----- 1.816 0.634 -0.514 RESID 190 (L): -1.309 -0.006 ----- -0.736 0.591 0.505 RESID 191 (L): -0.059 0.232 ----- -0.963 0.541 -0.043 RESID 192 (K): 0.914 0.124 ----- -0.215 0.177 -0.366 RESID 193 (K): ----- 0.059 ----- -0.666 0.077 0.749 RESID 194 (D): 1.267 0.154 ----- -0.707 0.099 0.064 RESID 195 (G): -0.032 ----- ----- 0.650 ----- 0.448 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 148 Average Difference: 0.276 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 190 Average Difference: 0.032 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 178 Average Difference: 0.211 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 166 Average Difference: 0.097 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 171 Average Difference: 0.028 +/- 0.618 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 125.497 3.879 RESID 2 (D): HA 5.596 5.596 5.410 0.186 RESID 2 (D): CA 53.836 53.836 53.212 0.624 RESID 2 (D): CB 43.829 43.829 45.996 -2.167 RESID 2 (D): H 9.699 9.699 8.382 1.317 RESID 3 (A): N 118.044 118.044 122.017 -3.973 RESID 3 (A): HA 5.754 5.754 4.722 1.032 RESID 3 (A): CA 49.866 49.866 50.651 -0.785 RESID 3 (A): CB 24.963 24.963 21.514 3.449 RESID 3 (A): H 8.944 8.944 9.075 -0.131 RESID 4 (L): N 123.662 123.662 127.034 -3.372 RESID 4 (L): HA 5.504 5.504 5.648 -0.144 RESID 4 (L): CA 52.626 52.626 53.556 -0.930 RESID 4 (L): CB 45.856 45.856 44.952 0.904 RESID 4 (L): H 9.674 9.674 8.739 0.935 RESID 5 (I): N 124.004 124.004 126.719 -2.715 RESID 5 (I): HA 4.879 4.879 4.464 0.415 RESID 5 (I): CA 59.366 59.366 60.287 -0.921 RESID 5 (I): CB 38.715 38.715 39.337 -0.622 RESID 5 (I): H 9.470 9.470 9.278 0.192 RESID 6 (M): N 126.181 126.181 129.346 -3.165 RESID 6 (M): HA 4.594 4.594 4.754 -0.160 RESID 6 (M): CA 54.699 54.699 55.251 -0.552 RESID 6 (M): CB 32.126 32.126 32.691 -0.565 RESID 6 (M): H 8.631 8.631 8.178 0.453 RESID 7 (A): N 130.960 130.960 127.491 3.469 RESID 7 (A): HA 4.756 4.756 4.822 -0.066 RESID 7 (A): CA 51.103 51.103 50.607 0.496 RESID 7 (A): CB 19.036 19.036 20.027 -0.991 RESID 7 (A): H 8.401 8.401 8.731 -0.330 RESID 8 (G): N 104.612 104.612 111.658 -7.046 RESID 8 (G): CA 45.373 45.373 44.998 0.375 RESID 8 (G): H 8.134 8.134 8.132 0.002 RESID 20 (P): HA 4.249 4.249 4.352 -0.103 RESID 20 (P): CA 65.266 65.266 64.521 0.745 RESID 20 (P): CB 32.111 32.111 31.877 0.235 RESID 21 (L): N 109.333 109.333 117.545 -8.212 RESID 21 (L): HA 4.285 4.285 4.119 0.166 RESID 21 (L): CA 52.514 52.514 54.100 -1.586 RESID 21 (L): CB 41.059 41.059 41.053 0.006 RESID 21 (L): H 7.497 7.497 7.836 -0.339 RESID 22 (I): N 122.694 122.694 121.540 1.154 RESID 22 (I): HA 3.625 3.625 3.945 -0.320 RESID 22 (I): CA 62.818 62.818 62.310 0.508 RESID 22 (I): CB 38.046 38.046 38.019 0.028 RESID 22 (I): H 7.550 7.550 7.354 0.196 RESID 23 (K): N 124.165 124.165 126.638 -2.473 RESID 23 (K): HA 4.634 4.634 4.948 -0.314 RESID 23 (K): CA 55.008 55.008 54.845 0.163 RESID 23 (K): CB 33.136 33.136 35.159 -2.023 RESID 23 (K): H 7.973 7.973 8.180 -0.207 RESID 24 (L): N 124.041 124.041 122.849 1.192 RESID 24 (L): HA 4.688 4.688 5.100 -0.412 RESID 24 (L): CA 53.800 53.800 53.694 0.106 RESID 24 (L): CB 44.599 44.599 45.938 -1.339 RESID 24 (L): H 9.010 9.010 8.985 0.025 RESID 25 (C): HA 3.989 3.989 4.150 -0.161 RESID 25 (C): CA 59.797 59.797 60.263 -0.466 RESID 25 (C): CB 26.086 26.086 25.637 0.449 RESID 25 (C): H 8.445 8.445 9.455 -1.010 RESID 26 (G): CA 45.369 45.369 44.952 0.417 RESID 26 (G): H 8.564 8.564 8.718 -0.154 RESID 27 (R): N 119.594 119.594 118.850 0.744 RESID 27 (R): HA 4.829 4.829 4.759 0.070 RESID 27 (R): CA 53.755 53.755 54.288 -0.534 RESID 27 (R): CB 32.609 32.609 33.107 -0.498 RESID 27 (R): H 7.601 7.601 8.067 -0.466 RESID 28 (C): N 121.233 121.233 117.909 3.324 RESID 28 (C): HA 4.372 4.372 4.628 -0.256 RESID 28 (C): CA 59.667 59.667 59.279 0.388 RESID 28 (C): CB 27.708 27.708 28.710 -1.002 RESID 28 (C): H 8.541 8.541 8.567 -0.026 RESID 29 (L): N 124.858 124.858 122.796 2.062 RESID 29 (L): HA 4.244 4.244 4.130 0.114 RESID 29 (L): CA 58.820 58.820 58.491 0.329 RESID 29 (L): CB 41.126 41.126 41.648 -0.522 RESID 29 (L): H 8.727 8.727 8.348 0.379 RESID 30 (I): N 113.730 113.730 120.298 -6.568 RESID 30 (I): HA 4.280 4.280 3.736 0.544 RESID 30 (I): CA 63.425 63.425 64.824 -1.399 RESID 30 (I): CB 38.230 38.230 38.051 0.179 RESID 30 (I): H 8.965 8.965 7.771 1.194 RESID 31 (D): N 123.420 123.420 119.820 3.600 RESID 31 (D): HA 4.398 4.398 4.644 -0.246 RESID 31 (D): CA 57.632 57.632 57.854 -0.222 RESID 31 (D): CB 40.161 40.161 40.876 -0.715 RESID 31 (D): H 8.086 8.086 7.823 0.263 RESID 32 (Y): N 116.041 116.041 118.865 -2.824 RESID 32 (Y): HA 4.141 4.141 4.285 -0.144 RESID 32 (Y): CA 61.150 61.150 61.861 -0.711 RESID 32 (Y): CB 36.828 36.828 38.664 -1.836 RESID 32 (Y): H 8.007 8.007 8.103 -0.096 RESID 33 (V): N 119.618 119.618 117.406 2.212 RESID 33 (V): HA 4.027 4.027 3.712 0.315 RESID 33 (V): CA 64.307 64.307 65.856 -1.549 RESID 33 (V): CB 33.005 33.005 32.064 0.941 RESID 33 (V): H 7.584 7.584 8.140 -0.556 RESID 34 (V): N 117.527 117.527 121.391 -3.864 RESID 34 (V): HA 3.197 3.197 3.614 -0.417 RESID 34 (V): CA 67.025 67.025 66.592 0.433 RESID 34 (V): CB 31.977 31.977 30.537 1.440 RESID 34 (V): H 8.127 8.127 8.763 -0.636 RESID 35 (S): N 110.295 110.295 116.271 -5.976 RESID 35 (S): HA 4.202 4.202 4.285 -0.083 RESID 35 (S): CA 64.005 64.005 64.148 -0.143 RESID 35 (S): CB 60.590 60.590 60.889 -0.299 RESID 35 (S): H 7.718 7.718 8.589 -0.871 RESID 36 (P): HA 4.292 4.292 4.284 0.008 RESID 36 (P): CA 65.311 65.311 65.842 -0.531 RESID 36 (P): CB 30.416 30.416 31.787 -1.371 RESID 37 (L): N 117.720 117.720 117.905 -0.185 RESID 37 (L): HA 3.907 3.907 4.104 -0.197 RESID 37 (L): CA 57.736 57.736 57.622 0.114 RESID 37 (L): CB 41.692 41.692 41.834 -0.142 RESID 37 (L): H 6.761 6.761 7.364 -0.603 RESID 38 (L): N 121.961 121.961 119.774 2.187 RESID 38 (L): HA 4.020 4.020 3.996 0.024 RESID 38 (L): CA 57.149 57.149 57.800 -0.652 RESID 38 (L): CB 42.207 42.207 42.219 -0.012 RESID 38 (L): H 8.318 8.318 8.542 -0.224 RESID 39 (K): N 115.820 115.820 115.496 0.324 RESID 39 (K): HA 4.432 4.432 4.150 0.282 RESID 39 (K): CA 55.708 55.708 57.331 -1.623 RESID 39 (K): CB 32.728 32.728 32.528 0.200 RESID 39 (K): H 6.960 6.960 8.009 -1.049 RESID 40 (S): N 117.398 117.398 116.926 0.472 RESID 40 (S): HA 4.702 4.702 4.481 0.221 RESID 40 (S): CA 58.644 58.644 57.834 0.810 RESID 40 (S): CB 65.644 65.644 64.781 0.863 RESID 40 (S): H 7.501 7.501 7.644 -0.143 RESID 41 (K): N 114.948 114.948 120.036 -5.088 RESID 41 (K): HA 4.421 4.421 4.126 0.295 RESID 41 (K): CA 56.001 56.001 57.687 -1.686 RESID 41 (K): CB 32.160 32.160 32.559 -0.399 RESID 41 (K): H 9.057 9.057 8.534 0.523 RESID 42 (V): N 121.283 121.283 118.288 2.995 RESID 42 (V): HA 4.293 4.293 3.840 0.453 RESID 42 (V): CA 62.265 62.265 63.229 -0.964 RESID 42 (V): CB 31.859 31.859 32.650 -0.791 RESID 42 (V): H 7.920 7.920 7.314 0.606 RESID 43 (N): N 122.386 122.386 125.845 -3.459 RESID 43 (N): HA 4.881 4.881 4.664 0.217 RESID 43 (N): CA 54.629 54.629 55.334 -0.705 RESID 43 (N): CB 38.734 38.734 39.921 -1.187 RESID 43 (N): H 8.334 8.334 8.224 0.110 RESID 44 (N): N 117.830 117.830 117.305 0.525 RESID 44 (N): HA 4.968 4.968 5.076 -0.108 RESID 44 (N): CA 52.541 52.541 53.041 -0.500 RESID 44 (N): CB 40.729 40.729 41.473 -0.744 RESID 44 (N): H 8.420 8.420 8.163 0.257 RESID 45 (I): N 121.083 121.083 120.942 0.141 RESID 45 (I): HA 4.419 4.419 4.751 -0.332 RESID 45 (I): CA 60.335 60.335 58.687 1.648 RESID 45 (I): CB 40.300 40.300 37.641 2.659 RESID 45 (I): H 8.617 8.617 9.055 -0.438 RESID 46 (F): N 126.956 126.956 127.551 -0.595 RESID 46 (F): HA 5.383 5.383 5.540 -0.157 RESID 46 (F): CA 55.166 55.166 56.142 -0.976 RESID 46 (F): CB 40.822 40.822 40.858 -0.036 RESID 46 (F): H 9.487 9.487 9.595 -0.108 RESID 47 (I): N 121.877 121.877 125.397 -3.520 RESID 47 (I): HA 4.689 4.689 4.724 -0.035 RESID 47 (I): CA 60.513 60.513 60.220 0.293 RESID 47 (I): CB 39.388 39.388 39.706 -0.318 RESID 47 (I): H 9.123 9.123 9.163 -0.040 RESID 48 (A): N 130.572 130.572 131.931 -1.359 RESID 48 (A): HA 5.133 5.133 4.974 0.159 RESID 48 (A): CA 50.586 50.586 50.782 -0.196 RESID 48 (A): CB 19.697 19.697 19.958 -0.261 RESID 48 (A): H 8.909 8.909 9.002 -0.093 RESID 49 (T): N 112.361 112.361 114.864 -2.503 RESID 49 (T): HA 4.351 4.351 5.363 -1.012 RESID 49 (T): CA 60.038 60.038 59.349 0.689 RESID 49 (T): CB 70.350 70.350 71.751 -1.401 RESID 49 (T): H 8.479 8.479 9.080 -0.601 RESID 50 (S): N 117.929 117.929 115.818 2.111 RESID 50 (S): HA 5.504 5.504 5.530 -0.026 RESID 50 (S): CA 57.173 57.173 54.836 2.337 RESID 50 (S): CB 66.004 66.004 64.739 1.265 RESID 50 (S): H 8.224 8.224 8.167 0.057 RESID 51 (P): HA 4.448 4.448 4.410 0.038 RESID 51 (P): CA 64.248 64.248 65.083 -0.835 RESID 51 (P): CB 31.454 31.454 31.675 -0.221 RESID 52 (N): N 111.328 111.328 114.972 -3.644 RESID 52 (N): HA 4.715 4.715 4.757 -0.042 RESID 52 (N): CA 53.674 53.674 54.720 -1.046 RESID 52 (N): CB 39.388 39.388 38.839 0.549 RESID 52 (N): H 8.126 8.126 8.501 -0.375 RESID 53 (T): N 111.069 111.069 110.195 0.874 RESID 53 (T): HA 4.785 4.785 4.717 0.068 RESID 53 (T): CA 58.435 58.435 59.078 -0.643 RESID 53 (T): CB 69.350 69.350 69.516 -0.166 RESID 53 (T): H 8.015 8.015 7.835 0.180 RESID 54 (P): HA 4.504 4.504 4.925 -0.421 RESID 54 (P): CA 65.108 65.108 62.186 2.922 RESID 54 (P): CB 31.351 31.351 31.753 -0.402 RESID 55 (K): N 123.727 123.727 120.796 2.931 RESID 55 (K): HA 4.165 4.165 4.701 -0.536 RESID 55 (K): CA 58.635 58.635 57.616 1.019 RESID 55 (K): CB 30.000 30.000 34.403 -4.403 RESID 55 (K): H 10.670 10.670 7.869 2.801 RESID 56 (T): N 125.333 125.333 118.588 6.745 RESID 56 (T): HA 3.891 3.891 4.049 -0.158 RESID 56 (T): CA 68.413 68.413 67.679 0.734 RESID 56 (T): CB 67.546 67.546 68.496 -0.950 RESID 56 (T): H 9.850 9.850 8.097 1.753 RESID 57 (K): N 121.681 121.681 121.158 0.523 RESID 57 (K): HA 3.710 3.710 3.993 -0.283 RESID 57 (K): CA 60.784 60.784 60.658 0.126 RESID 57 (K): CB 31.427 31.427 32.504 -1.077 RESID 57 (K): H 7.489 7.489 7.751 -0.262 RESID 58 (E): N 116.752 116.752 118.094 -1.342 RESID 58 (E): HA 3.992 3.992 4.031 -0.039 RESID 58 (E): CA 59.122 59.122 59.399 -0.277 RESID 58 (E): CB 29.750 29.750 28.654 1.096 RESID 58 (E): H 7.508 7.508 8.709 -1.201 RESID 59 (Y): N 120.756 120.756 121.831 -1.075 RESID 59 (Y): HA 4.283 4.283 4.147 0.136 RESID 59 (Y): CA 61.114 61.114 61.566 -0.452 RESID 59 (Y): CB 38.810 38.810 38.750 0.060 RESID 59 (Y): H 8.565 8.565 7.972 0.593 RESID 60 (I): N 119.251 119.251 119.486 -0.235 RESID 60 (I): HA 3.516 3.516 3.341 0.175 RESID 60 (I): CA 63.139 63.139 65.652 -2.513 RESID 60 (I): CB 35.996 35.996 37.682 -1.687 RESID 60 (I): H 8.588 8.588 8.707 -0.119 RESID 61 (N): N 115.246 115.246 118.611 -3.365 RESID 61 (N): HA 4.425 4.425 4.395 0.030 RESID 61 (N): CA 54.931 54.931 56.342 -1.411 RESID 61 (N): CB 38.275 38.275 37.990 0.285 RESID 61 (N): H 7.901 7.901 8.618 -0.717 RESID 62 (S): N 112.103 112.103 115.863 -3.760 RESID 62 (S): HA 4.418 4.418 4.208 0.210 RESID 62 (S): CA 59.613 59.613 61.548 -1.935 RESID 62 (S): CB 63.530 63.530 63.052 0.478 RESID 62 (S): H 7.519 7.519 7.778 -0.259 RESID 63 (A): N 123.469 123.469 124.711 -1.242 RESID 63 (A): HA 3.896 3.896 3.817 0.079 RESID 63 (A): CA 54.030 54.030 53.986 0.044 RESID 63 (A): CB 18.255 18.255 18.225 0.030 RESID 63 (A): H 8.785 8.785 7.683 1.102 RESID 64 (Y): N 113.136 113.136 115.026 -1.890 RESID 64 (Y): HA 4.832 4.832 4.733 0.099 RESID 64 (Y): CA 57.011 57.011 55.633 1.378 RESID 64 (Y): CB 36.310 36.310 36.730 -0.420 RESID 64 (Y): H 7.741 7.741 7.890 -0.149 RESID 65 (K): N 119.743 119.743 120.210 -0.467 RESID 65 (K): HA 4.075 4.075 4.344 -0.269 RESID 65 (K): CA 58.575 58.575 58.454 0.121 RESID 65 (K): CB 31.809 31.809 32.029 -0.220 RESID 65 (K): H 6.710 6.710 7.429 -0.719 RESID 66 (D): N 116.236 116.236 117.105 -0.869 RESID 66 (D): HA 4.518 4.518 4.682 -0.164 RESID 66 (D): CA 54.885 54.885 53.734 1.151 RESID 66 (D): CB 40.148 40.148 40.846 -0.698 RESID 66 (D): H 8.464 8.464 8.373 0.091 RESID 67 (Y): N 120.165 120.165 120.538 -0.373 RESID 67 (Y): HA 4.556 4.556 4.204 0.352 RESID 67 (Y): CA 57.157 57.157 58.309 -1.152 RESID 67 (Y): CB 37.435 37.435 38.331 -0.896 RESID 67 (Y): H 7.772 7.772 7.930 -0.158 RESID 68 (K): HA 4.215 4.215 4.243 -0.028 RESID 68 (K): CA 57.142 57.142 57.968 -0.827 RESID 68 (K): CB 31.845 31.845 32.721 -0.876 RESID 68 (K): H 8.189 8.189 8.739 -0.550 RESID 69 (N): N 113.782 113.782 116.213 -2.431 RESID 69 (N): HA 4.570 4.570 4.728 -0.158 RESID 69 (N): CA 52.516 52.516 52.711 -0.195 RESID 69 (N): CB 36.781 36.781 39.264 -2.483 RESID 69 (N): H 8.694 8.694 8.242 0.452 RESID 70 (I): N 119.594 119.594 120.291 -0.697 RESID 70 (I): HA 4.926 4.926 4.547 0.379 RESID 70 (I): CA 60.076 60.076 60.504 -0.428 RESID 70 (I): CB 38.398 38.398 39.151 -0.753 RESID 70 (I): H 7.065 7.065 7.537 -0.472 RESID 71 (V): N 128.247 128.247 128.516 -0.269 RESID 71 (V): HA 4.129 4.129 4.178 -0.049 RESID 71 (V): CA 60.411 60.411 60.498 -0.087 RESID 71 (V): CB 35.334 35.334 35.126 0.208 RESID 71 (V): H 8.254 8.254 8.946 -0.692 RESID 72 (V): N 126.351 126.351 126.905 -0.554 RESID 72 (V): HA 4.757 4.757 4.593 0.164 RESID 72 (V): CA 61.504 61.504 60.573 0.931 RESID 72 (V): CB 32.003 32.003 33.324 -1.321 RESID 72 (V): H 8.400 8.400 8.149 0.251 RESID 73 (I): N 125.755 125.755 123.875 1.880 RESID 73 (I): HA 4.300 4.300 4.527 -0.227 RESID 73 (I): CA 59.410 59.410 59.009 0.401 RESID 73 (I): CB 41.035 41.035 41.510 -0.475 RESID 73 (I): H 8.918 8.918 9.106 -0.188 RESID 74 (D): N 122.997 122.997 123.455 -0.458 RESID 74 (D): HA 4.940 4.940 5.714 -0.774 RESID 74 (D): CA 53.782 53.782 53.131 0.651 RESID 74 (D): CB 42.226 42.226 42.760 -0.534 RESID 74 (D): H 8.118 8.118 8.417 -0.299 RESID 75 (T): N 114.040 114.040 115.653 -1.613 RESID 75 (T): HA 4.825 4.825 4.593 0.232 RESID 75 (T): CA 59.764 59.764 60.682 -0.918 RESID 75 (T): CB 71.822 71.822 71.741 0.081 RESID 75 (T): H 8.584 8.584 8.900 -0.316 RESID 76 (S): N 115.619 115.619 118.106 -2.487 RESID 76 (S): HA 4.285 4.285 4.305 -0.020 RESID 76 (S): CA 60.943 60.943 60.382 0.561 RESID 76 (S): CB 62.652 62.652 62.870 -0.218 RESID 76 (S): H 10.293 10.293 8.816 1.477 RESID 77 (G): N 111.069 111.069 110.846 0.223 RESID 77 (G): CA 47.014 47.014 47.168 -0.154 RESID 77 (G): H 8.437 8.437 8.437 -0.000 RESID 78 (K): N 120.110 120.110 122.959 -2.849 RESID 78 (K): HA 4.084 4.084 4.062 0.022 RESID 78 (K): CA 57.171 57.171 57.911 -0.740 RESID 78 (K): CB 32.535 32.535 32.691 -0.156 RESID 78 (K): H 8.821 8.821 8.212 0.609 RESID 79 (G): N 105.830 105.830 106.026 -0.196 RESID 79 (G): CA 44.618 44.618 44.229 0.389 RESID 79 (G): H 7.314 7.314 8.487 -1.173 RESID 80 (Y): HA 4.088 4.088 4.162 -0.074 RESID 80 (Y): CA 62.555 62.555 61.849 0.706 RESID 80 (Y): CB 38.501 38.501 38.607 -0.106 RESID 80 (Y): H 8.804 8.804 8.930 -0.126 RESID 81 (I): N 117.442 117.442 118.821 -1.379 RESID 81 (I): HA 3.616 3.616 3.710 -0.094 RESID 81 (I): CA 62.719 62.719 65.171 -2.452 RESID 81 (I): CB 36.908 36.908 37.507 -0.599 RESID 81 (I): H 8.205 8.205 8.549 -0.344 RESID 82 (E): N 121.402 121.402 118.954 2.448 RESID 82 (E): HA 3.909 3.909 3.922 -0.013 RESID 82 (E): CA 60.528 60.528 59.418 1.110 RESID 82 (E): CB 28.496 28.496 28.366 0.130 RESID 82 (E): H 8.804 8.804 8.219 0.585 RESID 83 (D): N 120.627 120.627 121.179 -0.552 RESID 83 (D): HA 4.425 4.425 4.355 0.070 RESID 83 (D): CA 57.025 57.025 57.017 0.008 RESID 83 (D): CB 39.565 39.565 40.959 -1.394 RESID 83 (D): H 8.672 8.672 8.282 0.390 RESID 84 (L): N 122.103 122.103 120.499 1.604 RESID 84 (L): HA 3.726 3.726 3.913 -0.187 RESID 84 (L): CA 58.644 58.644 58.054 0.590 RESID 84 (L): CB 41.418 41.418 40.959 0.459 RESID 84 (L): H 8.355 8.355 7.936 0.419 RESID 85 (N): N 116.365 116.365 117.895 -1.530 RESID 85 (N): HA 4.441 4.441 4.277 0.164 RESID 85 (N): CA 55.933 55.933 56.537 -0.604 RESID 85 (N): CB 38.236 38.236 38.524 -0.288 RESID 85 (N): H 8.225 8.225 8.559 -0.334 RESID 86 (E): N 118.561 118.561 120.771 -2.210 RESID 86 (E): HA 4.211 4.211 4.132 0.079 RESID 86 (E): CA 58.403 58.403 59.157 -0.754 RESID 86 (E): CB 30.150 30.150 29.251 0.899 RESID 86 (E): H 7.788 7.788 8.130 -0.342 RESID 87 (C): N 115.977 115.977 117.830 -1.853 RESID 87 (C): HA 4.534 4.534 4.061 0.473 RESID 87 (C): CA 60.840 60.840 64.970 -4.130 RESID 87 (C): CB 29.156 29.156 27.725 1.431 RESID 87 (C): H 7.906 7.906 8.546 -0.640 RESID 88 (I): N 117.140 117.140 117.953 -0.813 RESID 88 (I): HA 3.651 3.651 4.329 -0.678 RESID 88 (I): CA 65.618 65.618 64.569 1.050 RESID 88 (I): CB 38.409 38.409 37.123 1.286 RESID 88 (I): H 7.439 7.439 8.728 -1.289 RESID 89 (G): N 103.966 103.966 108.823 -4.857 RESID 89 (G): CA 45.438 45.438 46.685 -1.248 RESID 89 (G): H 8.076 8.076 7.968 0.108 RESID 90 (Y): N 117.134 117.134 121.997 -4.863 RESID 90 (Y): HA 3.754 3.754 4.149 -0.395 RESID 90 (Y): CA 58.747 58.747 60.538 -1.791 RESID 90 (Y): CB 36.461 36.461 39.030 -2.569 RESID 90 (Y): H 7.435 7.435 7.765 -0.330 RESID 91 (F): N 117.317 117.317 117.665 -0.348 RESID 91 (F): HA 4.509 4.509 4.044 0.465 RESID 91 (F): CA 56.909 56.909 58.989 -2.080 RESID 91 (F): CB 42.589 42.589 39.281 3.308 RESID 91 (F): H 7.426 7.426 8.011 -0.585 RESID 92 (S): HA 4.602 4.602 4.470 0.132 RESID 92 (S): H 8.646 8.646 8.684 -0.038 RESID 93 (E): N 121.680 121.680 118.802 2.878 RESID 93 (E): HA 4.887 4.887 4.802 0.085 RESID 93 (E): CA 53.750 53.750 53.320 0.430 RESID 93 (E): CB 31.179 31.179 31.484 -0.305 RESID 93 (E): H 8.049 8.049 7.718 0.331 RESID 94 (P): HA 4.845 4.845 4.720 0.125 RESID 94 (P): CA 64.039 64.039 62.881 1.158 RESID 94 (P): CB 31.436 31.436 32.370 -0.934 RESID 95 (F): N 121.556 121.556 116.703 4.853 RESID 95 (F): HA 5.059 5.059 5.098 -0.039 RESID 95 (F): CA 54.374 54.374 55.609 -1.235 RESID 95 (F): CB 42.574 42.574 41.270 1.304 RESID 95 (F): H 8.671 8.671 8.358 0.313 RESID 96 (L): N 121.432 121.432 119.852 1.580 RESID 96 (L): HA 4.588 4.588 5.043 -0.455 RESID 96 (L): CA 53.868 53.868 54.245 -0.377 RESID 96 (L): CB 44.598 44.598 43.039 1.559 RESID 96 (L): H 8.198 8.198 9.129 -0.931 RESID 97 (V): N 126.078 126.078 121.785 4.293 RESID 97 (V): HA 5.086 5.086 4.443 0.643 RESID 97 (V): CA 61.380 61.380 61.705 -0.325 RESID 97 (V): CB 33.388 33.388 33.653 -0.265 RESID 97 (V): H 9.421 9.421 8.955 0.466 RESID 98 (V): N 123.693 123.693 119.887 3.806 RESID 98 (V): HA 4.919 4.919 4.810 0.109 RESID 98 (V): CA 59.293 59.293 58.795 0.498 RESID 98 (V): CB 35.492 35.492 35.358 0.135 RESID 98 (V): H 9.114 9.114 8.250 0.864 RESID 99 (S): N 118.500 118.500 114.856 3.644 RESID 99 (S): HA 4.687 4.687 4.914 -0.227 RESID 99 (S): CA 58.438 58.438 56.399 2.039 RESID 99 (S): CB 63.916 63.916 64.310 -0.394 RESID 99 (S): H 7.687 7.687 8.706 -1.019 RESID 100 (S): N 111.974 111.974 120.925 -8.951 RESID 100 (S): HA 4.049 4.049 4.354 -0.305 RESID 100 (S): CA 58.854 58.854 60.426 -1.572 RESID 100 (S): CB 64.005 64.005 63.163 0.842 RESID 100 (S): H 7.671 7.671 9.161 -1.490 RESID 101 (D): N 115.977 115.977 118.655 -2.678 RESID 101 (D): HA 4.604 4.604 4.747 -0.143 RESID 101 (D): CA 51.985 51.985 52.130 -0.145 RESID 101 (D): CB 40.731 40.731 40.734 -0.003 RESID 101 (D): H 7.666 7.666 7.606 0.060 RESID 102 (L): N 117.011 117.011 121.640 -4.629 RESID 102 (L): HA 4.529 4.529 4.161 0.368 RESID 102 (L): CA 54.199 54.199 55.285 -1.086 RESID 102 (L): CB 44.314 44.314 41.694 2.620 RESID 102 (L): H 6.296 6.296 7.214 -0.918 RESID 103 (I): HA 4.290 4.290 4.091 0.199 RESID 103 (I): H 8.495 8.495 7.962 0.533 RESID 104 (N): HA 4.712 4.712 4.722 -0.010 RESID 104 (N): CA 53.430 53.430 52.793 0.637 RESID 104 (N): CB 38.660 38.660 40.358 -1.698 RESID 104 (N): H 8.043 8.043 8.475 -0.432 RESID 105 (L): HA 5.089 5.089 4.452 0.637 RESID 105 (L): CA 53.310 53.310 55.120 -1.810 RESID 105 (L): CB 46.215 46.215 39.704 6.511 RESID 105 (L): H 8.469 8.469 8.842 -0.373 RESID 106 (K): HA 4.286 4.286 4.203 0.083 RESID 106 (K): CA 56.840 56.840 58.146 -1.306 RESID 106 (K): CB 32.830 32.830 32.351 0.479 RESID 106 (K): H 9.287 9.287 8.235 1.052 RESID 107 (S): N 118.638 118.638 117.031 1.607 RESID 107 (S): HA 3.986 3.986 4.165 -0.179 RESID 107 (S): CA 58.570 58.570 61.757 -3.187 RESID 107 (S): H 8.600 8.600 8.425 0.175 RESID 108 (K): N 118.990 118.990 121.496 -2.506 RESID 108 (K): HA 3.960 3.960 4.154 -0.194 RESID 108 (K): CA 59.433 59.433 58.332 1.101 RESID 108 (K): CB 31.959 31.959 32.119 -0.160 RESID 108 (K): H 6.275 6.275 7.684 -1.409 RESID 109 (I): N 118.431 118.431 120.291 -1.860 RESID 109 (I): HA 3.862 3.862 3.704 0.158 RESID 109 (I): CA 62.903 62.903 65.006 -2.103 RESID 109 (I): CB 37.931 37.931 38.023 -0.092 RESID 109 (I): H 6.857 6.857 7.655 -0.798 RESID 110 (I): N 119.852 119.852 120.080 -0.228 RESID 110 (I): HA 3.385 3.385 3.484 -0.099 RESID 110 (I): CA 64.875 64.875 66.105 -1.230 RESID 110 (I): CB 37.204 37.204 37.431 -0.227 RESID 110 (I): H 7.420 7.420 8.547 -1.127 RESID 111 (N): N 117.216 117.216 118.136 -0.920 RESID 111 (N): HA 4.191 4.191 4.469 -0.278 RESID 111 (N): CA 55.677 55.677 56.525 -0.848 RESID 111 (N): CB 36.734 36.734 38.177 -1.443 RESID 111 (N): H 8.428 8.428 7.674 0.754 RESID 112 (S): N 114.401 114.401 117.178 -2.777 RESID 112 (S): HA 4.319 4.319 4.303 0.016 RESID 112 (S): CA 61.571 61.571 61.725 -0.154 RESID 112 (S): CB 62.604 62.604 62.779 -0.175 RESID 112 (S): H 7.696 7.696 8.066 -0.370 RESID 113 (I): N 125.705 125.705 122.575 3.130 RESID 113 (I): HA 3.560 3.560 3.874 -0.314 RESID 113 (I): CA 65.327 65.327 64.124 1.203 RESID 113 (I): CB 38.280 38.280 36.683 1.597 RESID 113 (I): H 7.871 7.871 8.490 -0.619 RESID 114 (V): N 119.594 119.594 120.785 -1.191 RESID 114 (V): HA 3.245 3.245 3.842 -0.597 RESID 114 (V): CA 67.082 67.082 66.643 0.439 RESID 114 (V): CB 32.242 32.242 30.677 1.565 RESID 114 (V): H 7.965 7.965 7.745 0.220 RESID 115 (D): N 115.590 115.590 121.160 -5.570 RESID 115 (D): HA 4.492 4.492 4.399 0.093 RESID 115 (D): CA 56.956 56.956 57.748 -0.792 RESID 115 (D): CB 39.678 39.678 40.557 -0.879 RESID 115 (D): H 8.170 8.170 8.362 -0.192 RESID 116 (Y): N 122.848 122.848 121.577 1.271 RESID 116 (Y): HA 4.138 4.138 4.169 -0.031 RESID 116 (Y): CA 61.345 61.345 61.965 -0.620 RESID 116 (Y): CB 38.351 38.351 38.764 -0.413 RESID 116 (Y): H 8.421 8.421 8.388 0.033 RESID 117 (F): N 118.351 118.351 120.282 -1.931 RESID 117 (F): HA 3.801 3.801 3.994 -0.193 RESID 117 (F): CA 62.315 62.315 61.800 0.515 RESID 117 (F): CB 38.226 38.226 38.937 -0.711 RESID 117 (F): H 8.552 8.552 8.792 -0.240 RESID 118 (Y): N 114.815 114.815 118.085 -3.270 RESID 118 (Y): HA 4.041 4.041 3.849 0.192 RESID 118 (Y): CA 61.353 61.353 62.478 -1.125 RESID 118 (Y): CB 36.770 36.770 38.001 -1.231 RESID 118 (Y): H 7.819 7.819 8.873 -1.054 RESID 119 (C): N 120.627 120.627 118.997 1.630 RESID 119 (C): HA 4.094 4.094 4.021 0.073 RESID 119 (C): CA 62.453 62.453 62.820 -0.367 RESID 119 (C): CB 25.998 25.998 26.933 -0.935 RESID 119 (C): H 8.122 8.122 8.007 0.115 RESID 120 (I): N 119.206 119.206 120.292 -1.086 RESID 120 (I): HA 3.726 3.726 3.451 0.275 RESID 120 (I): CA 63.327 63.327 65.397 -2.070 RESID 120 (I): CB 36.492 36.492 37.473 -0.981 RESID 120 (I): H 8.171 8.171 7.818 0.353 RESID 121 (K): N 121.531 121.531 119.771 1.760 RESID 121 (K): HA 3.726 3.726 4.267 -0.541 RESID 121 (K): CA 56.852 56.852 58.514 -1.663 RESID 121 (K): CB 31.927 31.927 31.468 0.459 RESID 121 (K): H 7.938 7.938 7.926 0.012 RESID 122 (A): N 117.855 117.855 122.768 -4.913 RESID 122 (A): HA 4.048 4.048 4.057 -0.009 RESID 122 (A): CA 53.574 53.574 54.626 -1.052 RESID 122 (A): CB 18.026 18.026 18.316 -0.290 RESID 122 (A): H 7.170 7.170 8.037 -0.867 RESID 123 (K): N 116.107 116.107 116.871 -0.764 RESID 123 (K): HA 4.231 4.231 4.223 0.008 RESID 123 (K): CA 57.413 57.413 57.629 -0.216 RESID 123 (K): CB 33.662 33.662 33.455 0.207 RESID 123 (K): H 7.107 7.107 7.642 -0.535 RESID 124 (T): N 113.283 113.283 117.224 -3.941 RESID 124 (T): HA 4.622 4.622 4.771 -0.149 RESID 124 (T): CA 57.443 57.443 59.269 -1.826 RESID 124 (T): CB 69.312 69.312 69.678 -0.366 RESID 124 (T): H 8.475 8.475 8.114 0.361 RESID 125 (P): HA 4.612 4.612 4.420 0.192 RESID 125 (P): CA 64.175 64.175 64.208 -0.033 RESID 125 (P): CB 31.958 31.958 31.841 0.117 RESID 126 (D): N 115.073 115.073 117.111 -2.038 RESID 126 (D): HA 4.401 4.401 4.433 -0.032 RESID 126 (D): CA 53.385 53.385 55.579 -2.194 RESID 126 (D): CB 39.485 39.485 40.840 -1.355 RESID 126 (D): H 8.228 8.228 8.046 0.182 RESID 127 (V): N 120.369 120.369 119.428 0.941 RESID 127 (V): HA 3.456 3.456 3.903 -0.447 RESID 127 (V): CA 64.922 64.922 63.032 1.890 RESID 127 (V): CB 31.670 31.670 32.025 -0.355 RESID 127 (V): H 7.533 7.533 7.244 0.289 RESID 128 (E): N 124.563 124.563 127.320 -2.757 RESID 128 (E): HA 4.396 4.396 4.615 -0.219 RESID 128 (E): CA 55.677 55.677 55.770 -0.093 RESID 128 (E): CB 33.491 33.491 31.424 2.067 RESID 128 (E): H 8.394 8.394 8.194 0.200 RESID 129 (A): N 120.240 120.240 120.425 -0.185 RESID 129 (A): HA 4.746 4.746 4.578 0.168 RESID 129 (A): CA 50.489 50.489 50.750 -0.261 RESID 129 (A): CB 22.559 22.559 22.601 -0.042 RESID 129 (A): H 8.072 8.072 7.855 0.217 RESID 130 (L): N 121.224 121.224 121.925 -0.701 RESID 130 (L): HA 5.239 5.239 5.097 0.142 RESID 130 (L): CA 52.689 52.689 54.016 -1.327 RESID 130 (L): CB 49.147 49.147 46.835 2.312 RESID 130 (L): H 9.174 9.174 8.594 0.580 RESID 131 (A): N 130.500 130.500 128.810 1.690 RESID 131 (A): HA 4.968 4.968 4.688 0.280 RESID 131 (A): CA 50.489 50.489 51.011 -0.522 RESID 131 (A): CB 20.076 20.076 21.615 -1.539 RESID 131 (A): H 9.010 9.010 9.180 -0.170 RESID 132 (V): N 122.575 122.575 125.325 -2.750 RESID 132 (V): HA 4.719 4.719 5.128 -0.409 RESID 132 (V): CA 61.996 61.996 61.992 0.004 RESID 132 (V): CB 31.226 31.226 32.444 -1.218 RESID 132 (V): H 7.451 7.451 8.510 -1.059 RESID 133 (M): N 127.214 127.214 125.204 2.010 RESID 133 (M): HA 5.283 5.283 5.297 -0.014 RESID 133 (M): CA 53.187 53.187 54.538 -1.351 RESID 133 (M): CB 37.536 37.536 37.238 0.298 RESID 133 (M): H 9.226 9.226 9.100 0.126 RESID 134 (I): N 119.296 119.296 113.935 5.361 RESID 134 (I): HA 5.301 5.301 4.935 0.366 RESID 134 (I): CA 57.053 57.053 57.588 -0.535 RESID 134 (I): CB 41.972 41.972 40.269 1.703 RESID 134 (I): H 9.242 9.242 8.326 0.916 RESID 135 (P): HA 4.615 4.615 4.460 0.155 RESID 135 (P): CA 63.400 63.400 63.060 0.340 RESID 135 (P): CB 32.401 32.401 32.445 -0.044 RESID 136 (K): N 123.856 123.856 123.935 -0.079 RESID 136 (K): HA 3.872 3.872 3.888 -0.016 RESID 136 (K): CA 59.501 59.501 59.073 0.428 RESID 136 (K): CB 32.343 32.343 32.122 0.221 RESID 136 (K): H 8.483 8.483 8.759 -0.276 RESID 137 (E): N 116.091 116.091 115.975 0.116 RESID 137 (E): HA 4.091 4.091 4.081 0.010 RESID 137 (E): CA 58.346 58.346 58.635 -0.289 RESID 137 (E): CB 28.428 28.428 29.496 -1.068 RESID 137 (E): H 9.133 9.133 8.475 0.658 RESID 138 (K): N 116.786 116.786 115.285 1.501 RESID 138 (K): HA 4.228 4.228 4.276 -0.048 RESID 138 (K): CA 54.977 54.977 56.499 -1.522 RESID 138 (K): CB 32.702 32.702 33.167 -0.465 RESID 138 (K): H 7.774 7.774 7.584 0.190 RESID 139 (Y): N 122.480 122.480 125.003 -2.523 RESID 139 (Y): HA 4.613 4.613 4.668 -0.055 RESID 139 (Y): CA 55.646 55.646 56.416 -0.770 RESID 139 (Y): CB 40.911 40.911 39.348 1.563 RESID 139 (Y): H 7.655 7.655 7.695 -0.040 RESID 140 (P): HA 4.251 4.251 4.444 -0.193 RESID 140 (P): CA 63.487 63.487 62.505 0.982 RESID 140 (P): CB 31.343 31.343 29.866 1.477 RESID 141 (N): N 116.401 116.401 117.527 -1.126 RESID 141 (N): HA 4.789 4.789 4.611 0.178 RESID 141 (N): CA 51.804 51.804 53.898 -2.094 RESID 141 (N): CB 38.580 38.580 37.791 0.789 RESID 141 (N): H 7.696 7.696 8.412 -0.716 RESID 142 (P): HA 4.425 4.425 4.741 -0.316 RESID 142 (P): CA 63.300 63.300 64.257 -0.957 RESID 142 (P): CB 31.635 31.635 32.536 -0.901 RESID 143 (S): H 8.316 8.316 7.431 0.885 RESID 145 (D): HA 4.620 4.620 4.832 -0.212 RESID 145 (D): CA 54.520 54.520 53.015 1.505 RESID 145 (D): CB 40.700 40.700 43.333 -2.633 RESID 145 (D): H 8.356 8.356 7.907 0.449 RESID 146 (F): HA 4.624 4.624 4.650 -0.026 RESID 146 (F): CA 58.250 58.250 56.738 1.512 RESID 146 (F): H 8.446 8.446 7.736 0.710 RESID 147 (N): HA 4.710 4.710 4.795 -0.085 RESID 147 (N): CA 53.430 53.430 51.467 1.964 RESID 147 (N): CB 38.660 38.660 38.526 0.133 RESID 147 (N): H 8.396 8.396 9.072 -0.676 RESID 148 (G): CA 45.355 45.355 46.095 -0.740 RESID 148 (G): H 9.112 9.112 8.360 0.752 RESID 149 (L): N 121.919 121.919 119.860 2.059 RESID 149 (L): HA 4.948 4.948 4.766 0.182 RESID 149 (L): CA 53.188 53.188 53.607 -0.419 RESID 149 (L): CB 45.563 45.563 44.955 0.608 RESID 149 (L): H 7.665 7.665 7.545 0.120 RESID 150 (V): N 121.919 121.919 114.595 7.324 RESID 150 (V): HA 4.591 4.591 4.551 0.040 RESID 150 (V): CA 58.216 58.216 58.009 0.207 RESID 150 (V): CB 34.491 34.491 33.273 1.218 RESID 150 (V): H 9.516 9.516 8.491 1.025 RESID 151 (P): HA 4.769 4.769 4.611 0.159 RESID 151 (P): CA 63.308 63.308 62.213 1.095 RESID 151 (P): CB 31.701 31.701 32.779 -1.078 RESID 152 (A): N 123.469 123.469 124.229 -0.760 RESID 152 (A): HA 4.302 4.302 4.669 -0.367 RESID 152 (A): CA 52.261 52.261 52.188 0.073 RESID 152 (A): CB 20.082 20.082 21.099 -1.017 RESID 152 (A): H 8.450 8.450 8.901 -0.451 RESID 153 (G): N 102.053 102.053 106.814 -4.761 RESID 153 (G): CA 45.349 45.349 45.828 -0.479 RESID 153 (G): H 8.112 8.112 7.625 0.487 RESID 154 (I): N 116.269 116.269 121.285 -5.016 RESID 154 (I): HA 4.979 4.979 4.673 0.306 RESID 154 (I): CA 59.505 59.505 59.812 -0.307 RESID 154 (I): CB 41.582 41.582 39.780 1.802 RESID 154 (I): H 6.960 6.960 8.203 -1.243 RESID 155 (N): N 122.369 122.369 123.808 -1.439 RESID 155 (N): HA 5.460 5.460 5.163 0.297 RESID 155 (N): CA 51.908 51.908 51.675 0.233 RESID 155 (N): CB 42.687 42.687 42.327 0.360 RESID 155 (N): H 8.647 8.647 8.867 -0.220 RESID 156 (V): N 121.209 121.209 121.127 0.082 RESID 156 (V): HA 4.619 4.619 4.510 0.109 RESID 156 (V): CA 61.320 61.320 60.425 0.895 RESID 156 (V): CB 32.484 32.484 32.980 -0.496 RESID 156 (V): H 9.138 9.138 8.841 0.297 RESID 157 (V): N 123.122 123.122 121.515 1.607 RESID 157 (V): HA 4.352 4.352 4.478 -0.126 RESID 157 (V): CA 59.461 59.461 59.249 0.212 RESID 157 (V): CB 34.948 34.948 34.911 0.037 RESID 157 (V): H 8.307 8.307 8.571 -0.264 RESID 158 (S): N 117.209 117.209 116.319 0.890 RESID 158 (S): HA 4.634 4.634 4.738 -0.104 RESID 158 (S): CA 58.404 58.404 54.805 3.599 RESID 158 (S): CB 62.493 62.493 63.309 -0.816 RESID 158 (S): H 8.989 8.989 8.275 0.714 RESID 159 (P): HA 4.665 4.665 4.776 -0.111 RESID 159 (P): CA 61.827 61.827 62.702 -0.875 RESID 159 (P): CB 27.797 27.797 30.663 -2.866 RESID 160 (K): N 123.495 123.495 121.774 1.721 RESID 160 (K): HA 4.381 4.381 4.533 -0.152 RESID 160 (K): CA 54.045 54.045 53.564 0.481 RESID 160 (K): CB 34.517 34.517 34.928 -0.411 RESID 160 (K): H 8.182 8.182 8.015 0.167 RESID 161 (H): HA 4.574 4.574 4.756 -0.182 RESID 161 (H): CA 55.931 55.931 55.560 0.371 RESID 161 (H): CB 30.982 30.982 32.356 -1.374 RESID 161 (H): H 8.276 8.276 8.385 -0.109 RESID 162 (G): CA 45.330 45.330 45.365 -0.035 RESID 162 (G): H 8.366 8.366 8.600 -0.234 RESID 163 (Y): HA 4.166 4.166 4.782 -0.616 RESID 163 (Y): CA 59.090 59.090 57.130 1.960 RESID 163 (Y): CB 38.282 38.282 41.074 -2.792 RESID 163 (Y): H 8.396 8.396 8.306 0.090 RESID 164 (Q): N 125.333 125.333 121.193 4.140 RESID 164 (Q): HA 4.390 4.390 4.562 -0.172 RESID 164 (Q): CA 53.771 53.771 54.665 -0.894 RESID 164 (Q): CB 30.506 30.506 30.961 -0.455 RESID 164 (Q): H 7.442 7.442 8.441 -0.999 RESID 165 (K): N 124.316 124.316 121.111 3.205 RESID 165 (K): HA 4.068 4.068 4.171 -0.103 RESID 165 (K): CA 57.149 57.149 57.182 -0.033 RESID 165 (K): CB 31.809 31.809 33.010 -1.201 RESID 165 (K): H 8.743 8.743 8.711 0.032 RESID 166 (E): N 130.650 130.650 125.662 4.988 RESID 166 (E): HA 4.984 4.984 4.833 0.151 RESID 166 (E): CA 54.657 54.657 54.927 -0.270 RESID 166 (E): CB 33.976 33.976 32.866 1.110 RESID 166 (E): H 8.373 8.373 8.539 -0.166 RESID 167 (E): N 125.631 125.631 125.138 0.493 RESID 167 (E): HA 4.721 4.721 4.660 0.061 RESID 167 (E): CA 54.138 54.138 54.326 -0.188 RESID 167 (E): CB 32.866 32.866 32.578 0.288 RESID 167 (E): H 8.147 8.147 8.940 -0.793 RESID 168 (I): N 119.469 119.469 120.894 -1.425 RESID 168 (I): HA 5.014 5.014 4.928 0.086 RESID 168 (I): CA 59.756 59.756 59.621 0.135 RESID 168 (I): CB 40.697 40.697 39.137 1.560 RESID 168 (I): H 8.701 8.701 8.543 0.158 RESID 169 (M): N 126.600 126.600 128.254 -1.654 RESID 169 (M): HA 4.477 4.477 4.881 -0.404 RESID 169 (M): CA 53.990 53.990 54.534 -0.544 RESID 169 (M): CB 35.624 35.624 36.338 -0.714 RESID 169 (M): H 8.572 8.572 9.268 -0.696 RESID 170 (V): N 127.817 127.817 126.142 1.675 RESID 170 (V): HA 4.669 4.669 5.027 -0.357 RESID 170 (V): CA 61.385 61.385 60.480 0.905 RESID 170 (V): CB 32.155 32.155 33.357 -1.202 RESID 170 (V): H 8.467 8.467 8.315 0.152 RESID 171 (I): N 123.817 123.817 121.776 2.041 RESID 171 (I): HA 4.530 4.530 4.790 -0.260 RESID 171 (I): CA 59.261 59.261 58.947 0.314 RESID 171 (I): CB 40.834 40.834 42.018 -1.184 RESID 171 (I): H 8.670 8.670 8.049 0.621 RESID 172 (D): N 121.727 121.727 118.367 3.360 RESID 172 (D): HA 4.706 4.706 4.578 0.128 RESID 172 (D): CA 52.445 52.445 54.385 -1.940 RESID 172 (D): CB 40.420 40.420 40.835 -0.415 RESID 172 (D): H 8.338 8.338 8.671 -0.333 RESID 173 (E): N 117.527 117.527 119.874 -2.347 RESID 173 (E): HA 4.426 4.426 4.445 -0.019 RESID 173 (E): CA 54.088 54.088 55.233 -1.145 RESID 173 (E): CB 33.002 33.002 30.751 2.251 RESID 173 (E): H 7.064 7.064 7.930 -0.866 RESID 174 (L): N 120.885 120.885 123.930 -3.045 RESID 174 (L): HA 4.222 4.222 4.444 -0.222 RESID 174 (L): CA 54.938 54.938 53.264 1.674 RESID 174 (L): CB 41.212 41.212 42.836 -1.624 RESID 174 (L): H 8.381 8.381 8.433 -0.052 RESID 175 (I): N 126.439 126.439 116.309 10.130 RESID 175 (I): HA 4.455 4.455 4.330 0.125 RESID 175 (I): CA 60.295 60.295 59.472 0.823 RESID 175 (I): CB 40.030 40.030 40.763 -0.733 RESID 175 (I): H 6.744 6.744 7.680 -0.936 RESID 176 (F): HA 4.624 4.624 4.986 -0.362 RESID 176 (F): CA 58.250 58.250 56.178 2.072 RESID 176 (F): H 8.446 8.446 7.408 1.038 RESID 177 (N): HA 4.710 4.710 4.858 -0.148 RESID 177 (N): CA 53.430 53.430 51.333 2.097 RESID 177 (N): CB 38.660 38.660 39.370 -0.710 RESID 177 (N): H 8.396 8.396 8.952 -0.556 RESID 178 (I): HA 3.921 3.921 3.652 0.269 RESID 178 (I): H 8.286 8.286 8.014 0.272 RESID 179 (N): HA 4.826 4.826 4.430 0.396 RESID 179 (N): CA 53.430 53.430 55.386 -1.956 RESID 179 (N): CB 41.458 41.458 38.115 3.343 RESID 179 (N): H 8.552 8.552 8.641 -0.089 RESID 180 (T): N 109.911 109.911 109.304 0.607 RESID 180 (T): HA 4.763 4.763 4.596 0.167 RESID 180 (T): CA 59.450 59.450 60.492 -1.042 RESID 180 (T): CB 73.234 73.234 72.368 0.866 RESID 180 (T): H 8.459 8.459 7.840 0.619 RESID 181 (K): N 126.333 126.333 122.152 4.181 RESID 181 (K): HA 3.870 3.870 3.934 -0.064 RESID 181 (K): CA 59.578 59.578 59.620 -0.042 RESID 181 (K): CB 32.397 32.397 31.611 0.786 RESID 181 (K): H 9.532 9.532 8.828 0.704 RESID 182 (D): HA 4.624 4.624 4.400 0.224 RESID 182 (D): CA 57.144 57.144 57.477 -0.333 RESID 182 (D): CB 41.776 41.776 40.689 1.087 RESID 182 (D): H 8.445 8.445 8.446 -0.001 RESID 183 (D): N 121.015 121.015 120.052 0.963 RESID 183 (D): HA 4.549 4.549 4.351 0.198 RESID 183 (D): CA 56.970 56.970 57.333 -0.363 RESID 183 (D): CB 41.745 41.745 40.938 0.807 RESID 183 (D): H 7.791 7.791 7.793 -0.002 RESID 184 (L): N 119.693 119.693 121.762 -2.069 RESID 184 (L): HA 3.958 3.958 4.039 -0.081 RESID 184 (L): CA 57.895 57.895 58.152 -0.257 RESID 184 (L): CB 41.418 41.418 42.022 -0.604 RESID 184 (L): H 7.540 7.540 8.085 -0.545 RESID 185 (K): N 118.302 118.302 119.309 -1.007 RESID 185 (K): HA 4.095 4.095 3.983 0.112 RESID 185 (K): CA 58.644 58.644 59.646 -1.002 RESID 185 (K): CB 31.609 31.609 32.380 -0.771 RESID 185 (K): H 7.488 7.488 7.975 -0.487 RESID 186 (L): N 120.756 120.756 120.231 0.525 RESID 186 (L): HA 4.065 4.065 3.996 0.069 RESID 186 (L): CA 57.496 57.496 57.815 -0.319 RESID 186 (L): CB 41.197 41.197 41.792 -0.595 RESID 186 (L): H 7.462 7.462 7.981 -0.519 RESID 187 (A): N 119.852 119.852 121.262 -1.410 RESID 187 (A): HA 3.778 3.778 3.631 0.147 RESID 187 (A): CA 54.941 54.941 55.336 -0.395 RESID 187 (A): CB 19.228 19.228 17.922 1.306 RESID 187 (A): H 8.406 8.406 8.477 -0.071 RESID 188 (E): N 115.977 115.977 118.963 -2.986 RESID 188 (E): HA 3.721 3.721 4.042 -0.321 RESID 188 (E): CA 59.852 59.852 59.395 0.457 RESID 188 (E): CB 29.545 29.545 29.413 0.132 RESID 188 (E): H 7.961 7.961 7.830 0.131 RESID 189 (M): N 116.365 116.365 118.695 -2.330 RESID 189 (M): HA 4.070 4.070 4.116 -0.046 RESID 189 (M): CA 58.132 58.132 59.165 -1.033 RESID 189 (M): CB 32.095 32.095 32.652 -0.557 RESID 189 (M): H 7.425 7.425 8.313 -0.888 RESID 190 (L): N 119.569 119.569 121.190 -1.621 RESID 190 (L): HA 3.976 3.976 4.023 -0.047 RESID 190 (L): CA 57.053 57.053 58.050 -0.997 RESID 190 (L): CB 42.070 42.070 41.332 0.738 RESID 190 (L): H 7.997 7.997 8.397 -0.400 RESID 191 (L): N 119.445 119.445 119.306 0.139 RESID 191 (L): HA 4.097 4.097 3.870 0.227 RESID 191 (L): CA 56.930 56.930 58.390 -1.460 RESID 191 (L): CB 41.898 41.898 41.314 0.584 RESID 191 (L): H 8.042 8.042 8.408 -0.366 RESID 192 (K): N 118.873 118.873 119.703 -0.830 RESID 192 (K): HA 4.211 4.211 4.005 0.206 RESID 192 (K): CA 58.631 58.631 59.161 -0.530 RESID 192 (K): CB 32.149 32.149 32.093 0.056 RESID 192 (K): H 7.810 7.810 8.127 -0.317 RESID 193 (K): HA 4.191 4.191 4.073 0.118 RESID 193 (K): CA 57.242 57.242 59.131 -1.889 RESID 193 (K): CB 32.283 32.283 32.447 -0.164 RESID 193 (K): H 8.189 8.189 7.753 0.436 RESID 194 (D): N 119.336 119.336 116.567 2.769 RESID 194 (D): HA 4.647 4.647 4.651 -0.004 RESID 194 (D): CA 54.426 54.426 54.949 -0.523 RESID 194 (D): CB 41.215 41.215 41.717 -0.502 RESID 194 (D): H 7.893 7.893 8.181 -0.288 RESID 195 (G): N 108.357 108.357 107.378 0.979 RESID 195 (G): CA 45.373 45.373 44.918 0.455 RESID 195 (G): H 8.015 8.015 8.019 -0.004 N HA C CA CB H RESID 3 (A): -3.973 1.032 ----- -0.785 3.449 -0.131 RESID 4 (L): -3.372 -0.144 ----- -0.930 0.904 0.935 RESID 5 (I): -2.715 0.415 ----- -0.921 -0.622 0.192 RESID 6 (M): -3.165 -0.160 ----- -0.552 -0.565 0.453 RESID 7 (A): 3.469 -0.066 ----- 0.496 -0.991 -0.330 RESID 8 (G): -7.046 ----- ----- 0.375 ----- 0.002 RESID 20 (P): ----- -0.103 ----- 0.745 0.235 ----- RESID 21 (L): -8.212 0.166 ----- -1.586 0.006 -0.339 RESID 22 (I): 1.154 -0.320 ----- 0.508 0.028 0.196 RESID 23 (K): -2.473 -0.314 ----- 0.163 -2.023 -0.207 RESID 24 (L): 1.192 -0.412 ----- 0.106 -1.339 0.025 RESID 25 (C): ----- -0.161 ----- -0.466 0.449 -1.010 RESID 26 (G): ----- ----- ----- 0.417 ----- -0.154 RESID 27 (R): 0.744 0.070 ----- -0.534 -0.498 -0.466 RESID 28 (C): 3.324 -0.256 ----- 0.388 -1.002 -0.026 RESID 29 (L): 2.062 0.114 ----- 0.329 -0.522 0.379 RESID 30 (I): -6.568 0.544 ----- -1.399 0.179 1.194 RESID 31 (D): 3.600 -0.246 ----- -0.222 -0.715 0.263 RESID 32 (Y): -2.824 -0.144 ----- -0.711 -1.836 -0.096 RESID 33 (V): 2.212 0.315 ----- -1.549 0.941 -0.556 RESID 34 (V): -3.864 -0.417 ----- 0.433 1.440 -0.636 RESID 35 (S): -5.976 -0.083 ----- -0.143 -0.299 -0.871 RESID 36 (P): ----- 0.008 ----- -0.531 -1.371 ----- RESID 37 (L): -0.185 -0.197 ----- 0.114 -0.142 -0.603 RESID 38 (L): 2.187 0.024 ----- -0.652 -0.012 -0.224 RESID 39 (K): 0.324 0.282 ----- -1.623 0.200 -1.049 RESID 40 (S): 0.472 0.221 ----- 0.810 0.863 -0.143 RESID 41 (K): -5.088 0.295 ----- -1.686 -0.399 0.523 RESID 42 (V): 2.995 0.453 ----- -0.964 -0.791 0.606 RESID 43 (N): -3.459 0.217 ----- -0.705 -1.187 0.110 RESID 44 (N): 0.525 -0.108 ----- -0.500 -0.744 0.257 RESID 45 (I): 0.141 -0.332 ----- 1.648 2.659 -0.438 RESID 46 (F): -0.595 -0.157 ----- -0.976 -0.036 -0.108 RESID 47 (I): -3.520 -0.035 ----- 0.293 -0.318 -0.040 RESID 48 (A): -1.359 0.159 ----- -0.196 -0.261 -0.093 RESID 49 (T): -2.503 -1.012 ----- 0.689 -1.401 -0.601 RESID 50 (S): 2.111 -0.026 ----- 2.337 1.265 0.057 RESID 51 (P): ----- 0.038 ----- -0.835 -0.221 ----- RESID 52 (N): -3.644 -0.042 ----- -1.046 0.549 -0.375 RESID 53 (T): 0.874 0.068 ----- -0.643 -0.166 0.180 RESID 54 (P): ----- -0.421 ----- 2.922 -0.402 ----- RESID 55 (K): 2.931 -0.536 ----- 1.019 -4.403 2.801 RESID 56 (T): 6.745 -0.158 ----- 0.734 -0.950 1.753 RESID 57 (K): 0.523 -0.283 ----- 0.126 -1.077 -0.262 RESID 58 (E): -1.342 -0.039 ----- -0.277 1.096 -1.201 RESID 59 (Y): -1.075 0.136 ----- -0.452 0.060 0.593 RESID 60 (I): -0.235 0.175 ----- -2.513 -1.687 -0.119 RESID 61 (N): -3.365 0.030 ----- -1.411 0.285 -0.717 RESID 62 (S): -3.760 0.210 ----- -1.935 0.478 -0.259 RESID 63 (A): -1.242 0.079 ----- 0.044 0.030 1.102 RESID 64 (Y): -1.890 0.099 ----- 1.378 -0.420 -0.149 RESID 65 (K): -0.467 -0.269 ----- 0.121 -0.220 -0.719 RESID 66 (D): -0.869 -0.164 ----- 1.151 -0.698 0.091 RESID 67 (Y): -0.373 0.352 ----- -1.152 -0.896 -0.158 RESID 68 (K): ----- -0.028 ----- -0.827 -0.876 -0.550 RESID 69 (N): -2.431 -0.158 ----- -0.195 -2.483 0.452 RESID 70 (I): -0.697 0.379 ----- -0.428 -0.753 -0.472 RESID 71 (V): -0.269 -0.049 ----- -0.087 0.208 -0.692 RESID 72 (V): -0.554 0.164 ----- 0.931 -1.321 0.251 RESID 73 (I): 1.880 -0.227 ----- 0.401 -0.475 -0.188 RESID 74 (D): -0.458 -0.774 ----- 0.651 -0.534 -0.299 RESID 75 (T): -1.613 0.232 ----- -0.918 0.081 -0.316 RESID 76 (S): -2.487 -0.020 ----- 0.561 -0.218 1.477 RESID 77 (G): 0.223 ----- ----- -0.154 ----- -0.000 RESID 78 (K): -2.849 0.022 ----- -0.740 -0.156 0.609 RESID 79 (G): -0.196 ----- ----- 0.389 ----- -1.173 RESID 80 (Y): ----- -0.074 ----- 0.706 -0.106 -0.126 RESID 81 (I): -1.379 -0.094 ----- -2.452 -0.599 -0.344 RESID 82 (E): 2.448 -0.013 ----- 1.110 0.130 0.585 RESID 83 (D): -0.552 0.070 ----- 0.008 -1.394 0.390 RESID 84 (L): 1.604 -0.187 ----- 0.590 0.459 0.419 RESID 85 (N): -1.530 0.164 ----- -0.604 -0.288 -0.334 RESID 86 (E): -2.210 0.079 ----- -0.754 0.899 -0.342 RESID 87 (C): -1.853 0.473 ----- -4.130 1.431 -0.640 RESID 88 (I): -0.813 -0.678 ----- 1.050 1.286 -1.289 RESID 89 (G): -4.857 ----- ----- -1.248 ----- 0.108 RESID 90 (Y): -4.863 -0.395 ----- -1.791 -2.569 -0.330 RESID 91 (F): -0.348 0.465 ----- -2.080 3.308 -0.585 RESID 92 (S): ----- 0.132 ----- ----- ----- -0.038 RESID 93 (E): 2.878 0.085 ----- 0.430 -0.305 0.331 RESID 94 (P): ----- 0.125 ----- 1.158 -0.934 ----- RESID 95 (F): 4.853 -0.039 ----- -1.235 1.304 0.313 RESID 96 (L): 1.580 -0.455 ----- -0.377 1.559 -0.931 RESID 97 (V): 4.293 0.643 ----- -0.325 -0.265 0.466 RESID 98 (V): 3.806 0.109 ----- 0.498 0.135 0.864 RESID 99 (S): 3.644 -0.227 ----- 2.039 -0.394 -1.019 RESID 100 (S): -8.951 -0.305 ----- -1.572 0.842 -1.490 RESID 101 (D): -2.678 -0.143 ----- -0.145 -0.003 0.060 RESID 102 (L): -4.629 0.368 ----- -1.086 2.620 -0.918 RESID 103 (I): ----- 0.199 ----- ----- ----- 0.533 RESID 104 (N): ----- -0.010 ----- 0.637 -1.698 -0.432 RESID 105 (L): ----- 0.637 ----- -1.810 6.511 -0.373 RESID 106 (K): ----- 0.083 ----- -1.306 0.479 1.052 RESID 107 (S): 1.607 -0.179 ----- -3.187 ----- 0.175 RESID 108 (K): -2.506 -0.194 ----- 1.101 -0.160 -1.409 RESID 109 (I): -1.860 0.158 ----- -2.103 -0.092 -0.798 RESID 110 (I): -0.228 -0.099 ----- -1.230 -0.227 -1.127 RESID 111 (N): -0.920 -0.278 ----- -0.848 -1.443 0.754 RESID 112 (S): -2.777 0.016 ----- -0.154 -0.175 -0.370 RESID 113 (I): 3.130 -0.314 ----- 1.203 1.597 -0.619 RESID 114 (V): -1.191 -0.597 ----- 0.439 1.565 0.220 RESID 115 (D): -5.570 0.093 ----- -0.792 -0.879 -0.192 RESID 116 (Y): 1.271 -0.031 ----- -0.620 -0.413 0.033 RESID 117 (F): -1.931 -0.193 ----- 0.515 -0.711 -0.240 RESID 118 (Y): -3.270 0.192 ----- -1.125 -1.231 -1.054 RESID 119 (C): 1.630 0.073 ----- -0.367 -0.935 0.115 RESID 120 (I): -1.086 0.275 ----- -2.070 -0.981 0.353 RESID 121 (K): 1.760 -0.541 ----- -1.663 0.459 0.012 RESID 122 (A): -4.913 -0.009 ----- -1.052 -0.290 -0.867 RESID 123 (K): -0.764 0.008 ----- -0.216 0.207 -0.535 RESID 124 (T): -3.941 -0.149 ----- -1.826 -0.366 0.361 RESID 125 (P): ----- 0.192 ----- -0.033 0.117 ----- RESID 126 (D): -2.038 -0.032 ----- -2.194 -1.355 0.182 RESID 127 (V): 0.941 -0.447 ----- 1.890 -0.355 0.289 RESID 128 (E): -2.757 -0.219 ----- -0.093 2.067 0.200 RESID 129 (A): -0.185 0.168 ----- -0.261 -0.042 0.217 RESID 130 (L): -0.701 0.142 ----- -1.327 2.312 0.580 RESID 131 (A): 1.690 0.280 ----- -0.522 -1.539 -0.170 RESID 132 (V): -2.750 -0.409 ----- 0.004 -1.218 -1.059 RESID 133 (M): 2.010 -0.014 ----- -1.351 0.298 0.126 RESID 134 (I): 5.361 0.366 ----- -0.535 1.703 0.916 RESID 135 (P): ----- 0.155 ----- 0.340 -0.044 ----- RESID 136 (K): -0.079 -0.016 ----- 0.428 0.221 -0.276 RESID 137 (E): 0.116 0.010 ----- -0.289 -1.068 0.658 RESID 138 (K): 1.501 -0.048 ----- -1.522 -0.465 0.190 RESID 139 (Y): -2.523 -0.055 ----- -0.770 1.563 -0.040 RESID 140 (P): ----- -0.193 ----- 0.982 1.477 ----- RESID 141 (N): -1.126 0.178 ----- -2.094 0.789 -0.716 RESID 142 (P): ----- -0.316 ----- -0.957 -0.901 ----- RESID 143 (S): ----- ----- ----- ----- ----- 0.885 RESID 145 (D): ----- -0.212 ----- 1.505 -2.633 0.449 RESID 146 (F): ----- -0.026 ----- 1.512 ----- 0.710 RESID 147 (N): ----- -0.085 ----- 1.964 0.133 -0.676 RESID 148 (G): ----- ----- ----- -0.740 ----- 0.752 RESID 149 (L): 2.059 0.182 ----- -0.419 0.608 0.120 RESID 150 (V): 7.324 0.040 ----- 0.207 1.218 1.025 RESID 151 (P): ----- 0.159 ----- 1.095 -1.078 ----- RESID 152 (A): -0.760 -0.367 ----- 0.073 -1.017 -0.451 RESID 153 (G): -4.761 ----- ----- -0.479 ----- 0.487 RESID 154 (I): -5.016 0.306 ----- -0.307 1.802 -1.243 RESID 155 (N): -1.439 0.297 ----- 0.233 0.360 -0.220 RESID 156 (V): 0.082 0.109 ----- 0.895 -0.496 0.297 RESID 157 (V): 1.607 -0.126 ----- 0.212 0.037 -0.264 RESID 158 (S): 0.890 -0.104 ----- 3.599 -0.816 0.714 RESID 159 (P): ----- -0.111 ----- -0.875 -2.866 ----- RESID 160 (K): 1.721 -0.152 ----- 0.481 -0.411 0.167 RESID 161 (H): ----- -0.182 ----- 0.371 -1.374 -0.109 RESID 162 (G): ----- ----- ----- -0.035 ----- -0.234 RESID 163 (Y): ----- -0.616 ----- 1.960 -2.792 0.090 RESID 164 (Q): 4.140 -0.172 ----- -0.894 -0.455 -0.999 RESID 165 (K): 3.205 -0.103 ----- -0.033 -1.201 0.032 RESID 166 (E): 4.988 0.151 ----- -0.270 1.110 -0.166 RESID 167 (E): 0.493 0.061 ----- -0.188 0.288 -0.793 RESID 168 (I): -1.425 0.086 ----- 0.135 1.560 0.158 RESID 169 (M): -1.654 -0.404 ----- -0.544 -0.714 -0.696 RESID 170 (V): 1.675 -0.357 ----- 0.905 -1.202 0.152 RESID 171 (I): 2.041 -0.260 ----- 0.314 -1.184 0.621 RESID 172 (D): 3.360 0.128 ----- -1.940 -0.415 -0.333 RESID 173 (E): -2.347 -0.019 ----- -1.145 2.251 -0.866 RESID 174 (L): -3.045 -0.222 ----- 1.674 -1.624 -0.052 RESID 175 (I): 10.130 0.125 ----- 0.823 -0.733 -0.936 RESID 176 (F): ----- -0.362 ----- 2.072 ----- 1.038 RESID 177 (N): ----- -0.148 ----- 2.097 -0.710 -0.556 RESID 178 (I): ----- 0.269 ----- ----- ----- 0.272 RESID 179 (N): ----- 0.396 ----- -1.956 3.343 -0.089 RESID 180 (T): 0.607 0.167 ----- -1.042 0.866 0.619 RESID 181 (K): 4.181 -0.064 ----- -0.042 0.786 0.704 RESID 182 (D): ----- 0.224 ----- -0.333 1.087 -0.001 RESID 183 (D): 0.963 0.198 ----- -0.363 0.807 -0.002 RESID 184 (L): -2.069 -0.081 ----- -0.257 -0.604 -0.545 RESID 185 (K): -1.007 0.112 ----- -1.002 -0.771 -0.487 RESID 186 (L): 0.525 0.069 ----- -0.319 -0.595 -0.519 RESID 187 (A): -1.410 0.147 ----- -0.395 1.306 -0.071 RESID 188 (E): -2.986 -0.321 ----- 0.457 0.132 0.131 RESID 189 (M): -2.330 -0.046 ----- -1.033 -0.557 -0.888 RESID 190 (L): -1.621 -0.047 ----- -0.997 0.738 -0.400 RESID 191 (L): 0.139 0.227 ----- -1.460 0.584 -0.366 RESID 192 (K): -0.830 0.206 ----- -0.530 0.056 -0.317 RESID 193 (K): ----- 0.118 ----- -1.889 -0.164 0.436 RESID 194 (D): 2.769 -0.004 ----- -0.523 -0.502 -0.288 RESID 195 (G): 0.979 ----- ----- 0.455 ----- -0.004 DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 148 Average Difference: 0.430 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 190 Average Difference: 0.006 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 178 Average Difference: 0.238 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 166 Average Difference: 0.095 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 171 Average Difference: 0.063 +/- 0.634 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 124.508 4.868 RESID 2 (D): HA 5.596 5.596 5.284 0.312 RESID 2 (D): CA 53.836 53.836 53.387 0.449 RESID 2 (D): CB 43.829 43.829 45.795 -1.966 RESID 2 (D): H 9.699 9.699 8.209 1.490 RESID 3 (A): N 118.044 118.044 122.006 -3.962 RESID 3 (A): HA 5.754 5.754 4.696 1.058 RESID 3 (A): CA 49.866 49.866 50.588 -0.722 RESID 3 (A): CB 24.963 24.963 21.615 3.348 RESID 3 (A): H 8.944 8.944 9.170 -0.226 RESID 4 (L): N 123.662 123.662 127.040 -3.378 RESID 4 (L): HA 5.504 5.504 5.610 -0.106 RESID 4 (L): CA 52.626 52.626 53.578 -0.952 RESID 4 (L): CB 45.856 45.856 44.999 0.856 RESID 4 (L): H 9.674 9.674 8.689 0.985 RESID 5 (I): N 124.004 124.004 127.334 -3.330 RESID 5 (I): HA 4.879 4.879 4.478 0.401 RESID 5 (I): CA 59.366 59.366 60.331 -0.965 RESID 5 (I): CB 38.715 38.715 39.095 -0.380 RESID 5 (I): H 9.470 9.470 9.422 0.048 RESID 6 (M): N 126.181 126.181 125.905 0.276 RESID 6 (M): HA 4.594 4.594 5.285 -0.691 RESID 6 (M): CA 54.699 54.699 54.126 0.573 RESID 6 (M): CB 32.126 32.126 32.600 -0.474 RESID 6 (M): H 8.631 8.631 8.242 0.389 RESID 7 (A): N 130.960 130.960 126.306 4.654 RESID 7 (A): HA 4.756 4.756 4.769 -0.013 RESID 7 (A): CA 51.103 51.103 51.620 -0.517 RESID 7 (A): CB 19.036 19.036 20.068 -1.032 RESID 7 (A): H 8.401 8.401 8.499 -0.098 RESID 8 (G): N 104.612 104.612 109.997 -5.385 RESID 8 (G): CA 45.373 45.373 44.490 0.883 RESID 8 (G): H 8.134 8.134 8.462 -0.328 RESID 20 (P): HA 4.249 4.249 4.413 -0.164 RESID 20 (P): CA 65.266 65.266 65.338 -0.072 RESID 20 (P): CB 32.111 32.111 31.697 0.414 RESID 21 (L): N 109.333 109.333 117.261 -7.928 RESID 21 (L): HA 4.285 4.285 4.287 -0.002 RESID 21 (L): CA 52.514 52.514 53.750 -1.236 RESID 21 (L): CB 41.059 41.059 41.413 -0.354 RESID 21 (L): H 7.497 7.497 7.561 -0.064 RESID 22 (I): N 122.694 122.694 122.276 0.418 RESID 22 (I): HA 3.625 3.625 3.869 -0.244 RESID 22 (I): CA 62.818 62.818 62.188 0.630 RESID 22 (I): CB 38.046 38.046 37.574 0.472 RESID 22 (I): H 7.550 7.550 7.409 0.141 RESID 23 (K): N 124.165 124.165 127.396 -3.231 RESID 23 (K): HA 4.634 4.634 4.740 -0.106 RESID 23 (K): CA 55.008 55.008 54.751 0.257 RESID 23 (K): CB 33.136 33.136 33.947 -0.811 RESID 23 (K): H 7.973 7.973 8.258 -0.285 RESID 24 (L): N 124.041 124.041 125.875 -1.834 RESID 24 (L): HA 4.688 4.688 4.796 -0.108 RESID 24 (L): CA 53.800 53.800 55.017 -1.216 RESID 24 (L): CB 44.599 44.599 44.987 -0.388 RESID 24 (L): H 9.010 9.010 8.341 0.669 RESID 25 (C): HA 3.989 3.989 4.147 -0.158 RESID 25 (C): CA 59.797 59.797 59.866 -0.069 RESID 25 (C): CB 26.086 26.086 26.016 0.070 RESID 25 (C): H 8.445 8.445 9.416 -0.971 RESID 26 (G): CA 45.369 45.369 45.210 0.159 RESID 26 (G): H 8.564 8.564 8.056 0.508 RESID 27 (R): N 119.594 119.594 121.421 -1.827 RESID 27 (R): HA 4.829 4.829 4.582 0.247 RESID 27 (R): CA 53.755 53.755 54.331 -0.576 RESID 27 (R): CB 32.609 32.609 32.661 -0.052 RESID 27 (R): H 7.601 7.601 8.368 -0.767 RESID 28 (C): N 121.233 121.233 117.228 4.005 RESID 28 (C): HA 4.372 4.372 4.331 0.041 RESID 28 (C): CA 59.667 59.667 60.193 -0.526 RESID 28 (C): CB 27.708 27.708 28.508 -0.800 RESID 28 (C): H 8.541 8.541 8.704 -0.163 RESID 29 (L): N 124.858 124.858 122.885 1.973 RESID 29 (L): HA 4.244 4.244 4.036 0.208 RESID 29 (L): CA 58.820 58.820 58.399 0.421 RESID 29 (L): CB 41.126 41.126 41.728 -0.602 RESID 29 (L): H 8.727 8.727 8.236 0.491 RESID 30 (I): N 113.730 113.730 120.095 -6.365 RESID 30 (I): HA 4.280 4.280 3.682 0.598 RESID 30 (I): CA 63.425 63.425 65.052 -1.627 RESID 30 (I): CB 38.230 38.230 37.942 0.288 RESID 30 (I): H 8.965 8.965 8.557 0.408 RESID 31 (D): N 123.420 123.420 120.325 3.095 RESID 31 (D): HA 4.398 4.398 4.709 -0.311 RESID 31 (D): CA 57.632 57.632 57.648 -0.016 RESID 31 (D): CB 40.161 40.161 40.751 -0.590 RESID 31 (D): H 8.086 8.086 7.767 0.319 RESID 32 (Y): N 116.041 116.041 118.568 -2.527 RESID 32 (Y): HA 4.141 4.141 4.326 -0.185 RESID 32 (Y): CA 61.150 61.150 60.011 1.139 RESID 32 (Y): CB 36.828 36.828 38.075 -1.246 RESID 32 (Y): H 8.007 8.007 8.082 -0.075 RESID 33 (V): N 119.618 119.618 116.930 2.688 RESID 33 (V): HA 4.027 4.027 3.852 0.175 RESID 33 (V): CA 64.307 64.307 65.675 -1.368 RESID 33 (V): CB 33.005 33.005 31.903 1.102 RESID 33 (V): H 7.584 7.584 8.008 -0.424 RESID 34 (V): N 117.527 117.527 120.248 -2.721 RESID 34 (V): HA 3.197 3.197 3.604 -0.407 RESID 34 (V): CA 67.025 67.025 66.455 0.570 RESID 34 (V): CB 31.977 31.977 30.713 1.264 RESID 34 (V): H 8.127 8.127 8.361 -0.234 RESID 35 (S): N 110.295 110.295 115.783 -5.488 RESID 35 (S): HA 4.202 4.202 4.355 -0.153 RESID 35 (S): CA 64.005 64.005 64.308 -0.303 RESID 35 (S): CB 60.590 60.590 61.071 -0.481 RESID 35 (S): H 7.718 7.718 8.877 -1.159 RESID 36 (P): HA 4.292 4.292 4.332 -0.040 RESID 36 (P): CA 65.311 65.311 65.619 -0.308 RESID 36 (P): CB 30.416 30.416 31.691 -1.275 RESID 37 (L): N 117.720 117.720 118.720 -1.000 RESID 37 (L): HA 3.907 3.907 4.109 -0.202 RESID 37 (L): CA 57.736 57.736 57.618 0.118 RESID 37 (L): CB 41.692 41.692 41.681 0.011 RESID 37 (L): H 6.761 6.761 7.373 -0.612 RESID 38 (L): N 121.961 121.961 119.368 2.593 RESID 38 (L): HA 4.020 4.020 4.015 0.005 RESID 38 (L): CA 57.149 57.149 57.686 -0.537 RESID 38 (L): CB 42.207 42.207 42.290 -0.083 RESID 38 (L): H 8.318 8.318 8.553 -0.235 RESID 39 (K): N 115.820 115.820 115.327 0.493 RESID 39 (K): HA 4.432 4.432 4.187 0.245 RESID 39 (K): CA 55.708 55.708 57.132 -1.424 RESID 39 (K): CB 32.728 32.728 32.594 0.133 RESID 39 (K): H 6.960 6.960 7.858 -0.898 RESID 40 (S): N 117.398 117.398 117.082 0.316 RESID 40 (S): HA 4.702 4.702 4.473 0.229 RESID 40 (S): CA 58.644 58.644 57.980 0.664 RESID 40 (S): CB 65.644 65.644 64.774 0.870 RESID 40 (S): H 7.501 7.501 7.643 -0.142 RESID 41 (K): N 114.948 114.948 119.825 -4.877 RESID 41 (K): HA 4.421 4.421 4.151 0.270 RESID 41 (K): CA 56.001 56.001 57.935 -1.934 RESID 41 (K): CB 32.160 32.160 32.651 -0.491 RESID 41 (K): H 9.057 9.057 8.498 0.559 RESID 42 (V): N 121.283 121.283 117.777 3.506 RESID 42 (V): HA 4.293 4.293 3.855 0.438 RESID 42 (V): CA 62.265 62.265 63.576 -1.311 RESID 42 (V): CB 31.859 31.859 32.426 -0.567 RESID 42 (V): H 7.920 7.920 7.417 0.503 RESID 43 (N): N 122.386 122.386 125.459 -3.073 RESID 43 (N): HA 4.881 4.881 4.638 0.243 RESID 43 (N): CA 54.629 54.629 54.993 -0.364 RESID 43 (N): CB 38.734 38.734 40.338 -1.604 RESID 43 (N): H 8.334 8.334 9.010 -0.676 RESID 44 (N): N 117.830 117.830 117.151 0.679 RESID 44 (N): HA 4.968 4.968 4.977 -0.009 RESID 44 (N): CA 52.541 52.541 52.888 -0.347 RESID 44 (N): CB 40.729 40.729 41.560 -0.831 RESID 44 (N): H 8.420 8.420 8.882 -0.462 RESID 45 (I): N 121.083 121.083 120.513 0.570 RESID 45 (I): HA 4.419 4.419 4.740 -0.321 RESID 45 (I): CA 60.335 60.335 58.712 1.623 RESID 45 (I): CB 40.300 40.300 37.281 3.019 RESID 45 (I): H 8.617 8.617 8.899 -0.282 RESID 46 (F): N 126.956 126.956 127.524 -0.568 RESID 46 (F): HA 5.383 5.383 5.533 -0.150 RESID 46 (F): CA 55.166 55.166 56.072 -0.906 RESID 46 (F): CB 40.822 40.822 41.296 -0.474 RESID 46 (F): H 9.487 9.487 9.594 -0.107 RESID 47 (I): N 121.877 121.877 125.208 -3.331 RESID 47 (I): HA 4.689 4.689 5.010 -0.321 RESID 47 (I): CA 60.513 60.513 59.929 0.584 RESID 47 (I): CB 39.388 39.388 39.987 -0.599 RESID 47 (I): H 9.123 9.123 9.173 -0.050 RESID 48 (A): N 130.572 130.572 131.807 -1.235 RESID 48 (A): HA 5.133 5.133 5.056 0.077 RESID 48 (A): CA 50.586 50.586 50.980 -0.394 RESID 48 (A): CB 19.697 19.697 20.301 -0.604 RESID 48 (A): H 8.909 8.909 8.954 -0.045 RESID 49 (T): N 112.361 112.361 113.707 -1.346 RESID 49 (T): HA 4.351 4.351 5.347 -0.996 RESID 49 (T): CA 60.038 60.038 59.740 0.298 RESID 49 (T): CB 70.350 70.350 71.865 -1.515 RESID 49 (T): H 8.479 8.479 8.923 -0.444 RESID 50 (S): N 117.929 117.929 115.460 2.469 RESID 50 (S): HA 5.504 5.504 5.536 -0.032 RESID 50 (S): CA 57.173 57.173 55.153 2.020 RESID 50 (S): CB 66.004 66.004 64.376 1.628 RESID 50 (S): H 8.224 8.224 8.077 0.147 RESID 51 (P): HA 4.448 4.448 4.321 0.127 RESID 51 (P): CA 64.248 64.248 65.384 -1.136 RESID 51 (P): CB 31.454 31.454 31.752 -0.298 RESID 52 (N): N 111.328 111.328 112.706 -1.378 RESID 52 (N): HA 4.715 4.715 4.813 -0.098 RESID 52 (N): CA 53.674 53.674 53.689 -0.015 RESID 52 (N): CB 39.388 39.388 38.571 0.817 RESID 52 (N): H 8.126 8.126 8.595 -0.469 RESID 53 (T): N 111.069 111.069 111.310 -0.241 RESID 53 (T): HA 4.785 4.785 4.783 0.002 RESID 53 (T): CA 58.435 58.435 59.722 -1.287 RESID 53 (T): CB 69.350 69.350 69.458 -0.108 RESID 53 (T): H 8.015 8.015 7.926 0.089 RESID 54 (P): HA 4.504 4.504 5.001 -0.497 RESID 54 (P): CA 65.108 65.108 62.252 2.857 RESID 54 (P): CB 31.351 31.351 32.398 -1.047 RESID 55 (K): N 123.727 123.727 122.334 1.393 RESID 55 (K): HA 4.165 4.165 4.451 -0.286 RESID 55 (K): CA 58.635 58.635 57.213 1.422 RESID 55 (K): CB 30.000 30.000 34.457 -4.457 RESID 55 (K): H 10.670 10.670 8.001 2.669 RESID 56 (T): N 125.333 125.333 118.504 6.829 RESID 56 (T): HA 3.891 3.891 3.991 -0.100 RESID 56 (T): CA 68.413 68.413 68.034 0.379 RESID 56 (T): CB 67.546 67.546 68.710 -1.164 RESID 56 (T): H 9.850 9.850 8.294 1.556 RESID 57 (K): N 121.681 121.681 121.236 0.445 RESID 57 (K): HA 3.710 3.710 3.928 -0.218 RESID 57 (K): CA 60.784 60.784 59.874 0.910 RESID 57 (K): CB 31.427 31.427 32.401 -0.974 RESID 57 (K): H 7.489 7.489 7.860 -0.371 RESID 58 (E): N 116.752 116.752 117.867 -1.115 RESID 58 (E): HA 3.992 3.992 4.071 -0.079 RESID 58 (E): CA 59.122 59.122 59.275 -0.153 RESID 58 (E): CB 29.750 29.750 28.582 1.168 RESID 58 (E): H 7.508 7.508 8.267 -0.759 RESID 59 (Y): N 120.756 120.756 121.635 -0.879 RESID 59 (Y): HA 4.283 4.283 4.199 0.084 RESID 59 (Y): CA 61.114 61.114 61.448 -0.334 RESID 59 (Y): CB 38.810 38.810 39.023 -0.213 RESID 59 (Y): H 8.565 8.565 7.941 0.624 RESID 60 (I): N 119.251 119.251 119.542 -0.291 RESID 60 (I): HA 3.516 3.516 3.376 0.140 RESID 60 (I): CA 63.139 63.139 65.645 -2.506 RESID 60 (I): CB 35.996 35.996 37.786 -1.790 RESID 60 (I): H 8.588 8.588 8.734 -0.146 RESID 61 (N): N 115.246 115.246 117.487 -2.241 RESID 61 (N): HA 4.425 4.425 4.383 0.042 RESID 61 (N): CA 54.931 54.931 56.180 -1.249 RESID 61 (N): CB 38.275 38.275 38.402 -0.127 RESID 61 (N): H 7.901 7.901 8.420 -0.519 RESID 62 (S): N 112.103 112.103 114.540 -2.437 RESID 62 (S): HA 4.418 4.418 4.249 0.169 RESID 62 (S): CA 59.613 59.613 60.959 -1.346 RESID 62 (S): CB 63.530 63.530 63.103 0.427 RESID 62 (S): H 7.519 7.519 7.547 -0.028 RESID 63 (A): N 123.469 123.469 125.004 -1.535 RESID 63 (A): HA 3.896 3.896 3.774 0.122 RESID 63 (A): CA 54.030 54.030 54.113 -0.083 RESID 63 (A): CB 18.255 18.255 18.130 0.125 RESID 63 (A): H 8.785 8.785 7.825 0.960 RESID 64 (Y): N 113.136 113.136 115.182 -2.046 RESID 64 (Y): HA 4.832 4.832 4.719 0.113 RESID 64 (Y): CA 57.011 57.011 56.304 0.707 RESID 64 (Y): CB 36.310 36.310 36.678 -0.368 RESID 64 (Y): H 7.741 7.741 7.952 -0.211 RESID 65 (K): N 119.743 119.743 120.697 -0.954 RESID 65 (K): HA 4.075 4.075 4.318 -0.243 RESID 65 (K): CA 58.575 58.575 58.971 -0.396 RESID 65 (K): CB 31.809 31.809 32.178 -0.369 RESID 65 (K): H 6.710 6.710 7.535 -0.825 RESID 66 (D): N 116.236 116.236 118.648 -2.412 RESID 66 (D): HA 4.518 4.518 4.543 -0.025 RESID 66 (D): CA 54.885 54.885 53.892 0.993 RESID 66 (D): CB 40.148 40.148 40.780 -0.632 RESID 66 (D): H 8.464 8.464 8.231 0.233 RESID 67 (Y): N 120.165 120.165 119.527 0.638 RESID 67 (Y): HA 4.556 4.556 4.244 0.312 RESID 67 (Y): CA 57.157 57.157 58.212 -1.055 RESID 67 (Y): CB 37.435 37.435 38.586 -1.151 RESID 67 (Y): H 7.772 7.772 7.710 0.062 RESID 68 (K): HA 4.215 4.215 4.264 -0.049 RESID 68 (K): CA 57.142 57.142 57.695 -0.553 RESID 68 (K): CB 31.845 31.845 32.628 -0.783 RESID 68 (K): H 8.189 8.189 8.897 -0.708 RESID 69 (N): N 113.782 113.782 116.838 -3.056 RESID 69 (N): HA 4.570 4.570 4.732 -0.162 RESID 69 (N): CA 52.516 52.516 52.990 -0.474 RESID 69 (N): CB 36.781 36.781 38.691 -1.910 RESID 69 (N): H 8.694 8.694 8.289 0.405 RESID 70 (I): N 119.594 119.594 121.295 -1.701 RESID 70 (I): HA 4.926 4.926 4.781 0.145 RESID 70 (I): CA 60.076 60.076 60.385 -0.309 RESID 70 (I): CB 38.398 38.398 39.638 -1.240 RESID 70 (I): H 7.065 7.065 7.586 -0.521 RESID 71 (V): N 128.247 128.247 127.490 0.757 RESID 71 (V): HA 4.129 4.129 4.029 0.100 RESID 71 (V): CA 60.411 60.411 60.374 0.037 RESID 71 (V): CB 35.334 35.334 35.718 -0.384 RESID 71 (V): H 8.254 8.254 8.916 -0.662 RESID 72 (V): N 126.351 126.351 127.338 -0.987 RESID 72 (V): HA 4.757 4.757 4.510 0.247 RESID 72 (V): CA 61.504 61.504 60.987 0.517 RESID 72 (V): CB 32.003 32.003 32.883 -0.880 RESID 72 (V): H 8.400 8.400 8.136 0.264 RESID 73 (I): N 125.755 125.755 125.173 0.582 RESID 73 (I): HA 4.300 4.300 4.604 -0.304 RESID 73 (I): CA 59.410 59.410 59.058 0.352 RESID 73 (I): CB 41.035 41.035 41.757 -0.722 RESID 73 (I): H 8.918 8.918 9.091 -0.173 RESID 74 (D): N 122.997 122.997 122.274 0.723 RESID 74 (D): HA 4.940 4.940 5.482 -0.542 RESID 74 (D): CA 53.782 53.782 53.389 0.393 RESID 74 (D): CB 42.226 42.226 43.079 -0.853 RESID 74 (D): H 8.118 8.118 8.474 -0.356 RESID 75 (T): N 114.040 114.040 118.199 -4.159 RESID 75 (T): HA 4.825 4.825 4.795 0.030 RESID 75 (T): CA 59.764 59.764 60.446 -0.681 RESID 75 (T): CB 71.822 71.822 70.965 0.857 RESID 75 (T): H 8.584 8.584 8.871 -0.287 RESID 76 (S): N 115.619 115.619 118.713 -3.094 RESID 76 (S): HA 4.285 4.285 4.530 -0.245 RESID 76 (S): CA 60.943 60.943 59.229 1.714 RESID 76 (S): CB 62.652 62.652 62.692 -0.040 RESID 76 (S): H 10.293 10.293 8.856 1.437 RESID 77 (G): N 111.069 111.069 111.340 -0.271 RESID 77 (G): CA 47.014 47.014 47.270 -0.256 RESID 77 (G): H 8.437 8.437 8.700 -0.263 RESID 78 (K): N 120.110 120.110 122.888 -2.778 RESID 78 (K): HA 4.084 4.084 4.298 -0.214 RESID 78 (K): CA 57.171 57.171 57.331 -0.160 RESID 78 (K): CB 32.535 32.535 32.983 -0.448 RESID 78 (K): H 8.821 8.821 7.469 1.352 RESID 79 (G): N 105.830 105.830 106.610 -0.780 RESID 79 (G): CA 44.618 44.618 44.179 0.439 RESID 79 (G): H 7.314 7.314 8.448 -1.134 RESID 80 (Y): HA 4.088 4.088 4.132 -0.044 RESID 80 (Y): CA 62.555 62.555 62.169 0.386 RESID 80 (Y): CB 38.501 38.501 38.342 0.159 RESID 80 (Y): H 8.804 8.804 8.972 -0.168 RESID 81 (I): N 117.442 117.442 117.085 0.357 RESID 81 (I): HA 3.616 3.616 3.522 0.094 RESID 81 (I): CA 62.719 62.719 65.112 -2.393 RESID 81 (I): CB 36.908 36.908 37.498 -0.590 RESID 81 (I): H 8.205 8.205 8.277 -0.072 RESID 82 (E): N 121.402 121.402 119.474 1.928 RESID 82 (E): HA 3.909 3.909 3.898 0.011 RESID 82 (E): CA 60.528 60.528 59.737 0.791 RESID 82 (E): CB 28.496 28.496 28.815 -0.319 RESID 82 (E): H 8.804 8.804 8.239 0.565 RESID 83 (D): N 120.627 120.627 121.066 -0.439 RESID 83 (D): HA 4.425 4.425 4.411 0.014 RESID 83 (D): CA 57.025 57.025 56.871 0.154 RESID 83 (D): CB 39.565 39.565 40.959 -1.394 RESID 83 (D): H 8.672 8.672 8.413 0.259 RESID 84 (L): N 122.103 122.103 120.352 1.751 RESID 84 (L): HA 3.726 3.726 3.931 -0.205 RESID 84 (L): CA 58.644 58.644 58.110 0.534 RESID 84 (L): CB 41.418 41.418 40.959 0.459 RESID 84 (L): H 8.355 8.355 7.951 0.404 RESID 85 (N): N 116.365 116.365 118.041 -1.676 RESID 85 (N): HA 4.441 4.441 4.252 0.189 RESID 85 (N): CA 55.933 55.933 56.499 -0.566 RESID 85 (N): CB 38.236 38.236 38.514 -0.278 RESID 85 (N): H 8.225 8.225 8.468 -0.243 RESID 86 (E): N 118.561 118.561 120.427 -1.866 RESID 86 (E): HA 4.211 4.211 3.815 0.396 RESID 86 (E): CA 58.403 58.403 58.536 -0.133 RESID 86 (E): CB 30.150 30.150 29.032 1.118 RESID 86 (E): H 7.788 7.788 7.939 -0.151 RESID 87 (C): N 115.977 115.977 117.351 -1.374 RESID 87 (C): HA 4.534 4.534 3.921 0.613 RESID 87 (C): CA 60.840 60.840 64.748 -3.908 RESID 87 (C): CB 29.156 29.156 27.760 1.396 RESID 87 (C): H 7.906 7.906 8.415 -0.509 RESID 88 (I): N 117.140 117.140 117.012 0.128 RESID 88 (I): HA 3.651 3.651 4.041 -0.390 RESID 88 (I): CA 65.618 65.618 64.228 1.390 RESID 88 (I): CB 38.409 38.409 37.166 1.243 RESID 88 (I): H 7.439 7.439 8.249 -0.810 RESID 89 (G): N 103.966 103.966 107.380 -3.414 RESID 89 (G): CA 45.438 45.438 46.747 -1.309 RESID 89 (G): H 8.076 8.076 7.557 0.519 RESID 90 (Y): N 117.134 117.134 119.243 -2.109 RESID 90 (Y): HA 3.754 3.754 4.188 -0.434 RESID 90 (Y): CA 58.747 58.747 58.204 0.543 RESID 90 (Y): CB 36.461 36.461 38.160 -1.699 RESID 90 (Y): H 7.435 7.435 6.985 0.450 RESID 91 (F): N 117.317 117.317 116.564 0.753 RESID 91 (F): HA 4.509 4.509 4.373 0.136 RESID 91 (F): CA 56.909 56.909 57.967 -1.058 RESID 91 (F): CB 42.589 42.589 39.472 3.116 RESID 91 (F): H 7.426 7.426 7.773 -0.347 RESID 92 (S): HA 4.602 4.602 4.573 0.029 RESID 92 (S): H 8.646 8.646 8.744 -0.098 RESID 93 (E): N 121.680 121.680 120.078 1.602 RESID 93 (E): HA 4.887 4.887 4.767 0.120 RESID 93 (E): CA 53.750 53.750 53.225 0.525 RESID 93 (E): CB 31.179 31.179 32.465 -1.286 RESID 93 (E): H 8.049 8.049 7.780 0.269 RESID 94 (P): HA 4.845 4.845 4.616 0.229 RESID 94 (P): CA 64.039 64.039 63.173 0.866 RESID 94 (P): CB 31.436 31.436 32.288 -0.852 RESID 95 (F): N 121.556 121.556 117.786 3.770 RESID 95 (F): HA 5.059 5.059 5.182 -0.123 RESID 95 (F): CA 54.374 54.374 55.489 -1.115 RESID 95 (F): CB 42.574 42.574 41.561 1.013 RESID 95 (F): H 8.671 8.671 8.543 0.128 RESID 96 (L): N 121.432 121.432 120.091 1.341 RESID 96 (L): HA 4.588 4.588 5.179 -0.591 RESID 96 (L): CA 53.868 53.868 53.987 -0.119 RESID 96 (L): CB 44.598 44.598 43.138 1.460 RESID 96 (L): H 8.198 8.198 9.075 -0.877 RESID 97 (V): N 126.078 126.078 122.123 3.955 RESID 97 (V): HA 5.086 5.086 4.573 0.513 RESID 97 (V): CA 61.380 61.380 61.186 0.194 RESID 97 (V): CB 33.388 33.388 32.982 0.406 RESID 97 (V): H 9.421 9.421 8.928 0.493 RESID 98 (V): N 123.693 123.693 122.174 1.519 RESID 98 (V): HA 4.919 4.919 4.769 0.150 RESID 98 (V): CA 59.293 59.293 59.414 -0.121 RESID 98 (V): CB 35.492 35.492 35.688 -0.196 RESID 98 (V): H 9.114 9.114 8.715 0.399 RESID 99 (S): N 118.500 118.500 116.591 1.909 RESID 99 (S): HA 4.687 4.687 4.863 -0.176 RESID 99 (S): CA 58.438 58.438 56.782 1.656 RESID 99 (S): CB 63.916 63.916 64.289 -0.373 RESID 99 (S): H 7.687 7.687 8.891 -1.204 RESID 100 (S): N 111.974 111.974 121.242 -9.268 RESID 100 (S): HA 4.049 4.049 4.474 -0.425 RESID 100 (S): CA 58.854 58.854 60.432 -1.578 RESID 100 (S): CB 64.005 64.005 63.587 0.418 RESID 100 (S): H 7.671 7.671 9.199 -1.528 RESID 101 (D): N 115.977 115.977 117.271 -1.294 RESID 101 (D): HA 4.604 4.604 4.771 -0.167 RESID 101 (D): CA 51.985 51.985 52.420 -0.435 RESID 101 (D): CB 40.731 40.731 40.840 -0.109 RESID 101 (D): H 7.666 7.666 7.627 0.039 RESID 102 (L): N 117.011 117.011 121.245 -4.234 RESID 102 (L): HA 4.529 4.529 4.631 -0.102 RESID 102 (L): CA 54.199 54.199 54.468 -0.269 RESID 102 (L): CB 44.314 44.314 42.322 1.992 RESID 102 (L): H 6.296 6.296 7.259 -0.963 RESID 103 (I): HA 4.290 4.290 4.471 -0.181 RESID 103 (I): H 8.495 8.495 8.460 0.035 RESID 104 (N): HA 4.712 4.712 4.873 -0.161 RESID 104 (N): CA 53.430 53.430 52.594 0.836 RESID 104 (N): CB 38.660 38.660 40.339 -1.679 RESID 104 (N): H 8.043 8.043 8.579 -0.536 RESID 105 (L): HA 5.089 5.089 4.442 0.647 RESID 105 (L): CA 53.310 53.310 54.905 -1.595 RESID 105 (L): CB 46.215 46.215 39.397 6.819 RESID 105 (L): H 8.469 8.469 8.771 -0.302 RESID 106 (K): HA 4.286 4.286 4.044 0.242 RESID 106 (K): CA 56.840 56.840 58.726 -1.886 RESID 106 (K): CB 32.830 32.830 32.133 0.697 RESID 106 (K): H 9.287 9.287 8.371 0.916 RESID 107 (S): N 118.638 118.638 116.717 1.921 RESID 107 (S): HA 3.986 3.986 4.088 -0.102 RESID 107 (S): CA 58.570 58.570 61.848 -3.278 RESID 107 (S): H 8.600 8.600 8.344 0.256 RESID 108 (K): N 118.990 118.990 121.417 -2.427 RESID 108 (K): HA 3.960 3.960 4.168 -0.208 RESID 108 (K): CA 59.433 59.433 58.343 1.090 RESID 108 (K): CB 31.959 31.959 32.095 -0.136 RESID 108 (K): H 6.275 6.275 7.308 -1.033 RESID 109 (I): N 118.431 118.431 120.042 -1.611 RESID 109 (I): HA 3.862 3.862 3.772 0.090 RESID 109 (I): CA 62.903 62.903 63.508 -0.605 RESID 109 (I): CB 37.931 37.931 36.957 0.974 RESID 109 (I): H 6.857 6.857 7.438 -0.581 RESID 110 (I): N 119.852 119.852 120.351 -0.499 RESID 110 (I): HA 3.385 3.385 3.557 -0.172 RESID 110 (I): CA 64.875 64.875 66.318 -1.443 RESID 110 (I): CB 37.204 37.204 37.272 -0.068 RESID 110 (I): H 7.420 7.420 8.237 -0.817 RESID 111 (N): N 117.216 117.216 117.629 -0.413 RESID 111 (N): HA 4.191 4.191 4.490 -0.299 RESID 111 (N): CA 55.677 55.677 56.527 -0.850 RESID 111 (N): CB 36.734 36.734 37.965 -1.231 RESID 111 (N): H 8.428 8.428 7.790 0.638 RESID 112 (S): N 114.401 114.401 117.270 -2.869 RESID 112 (S): HA 4.319 4.319 4.437 -0.118 RESID 112 (S): CA 61.571 61.571 61.890 -0.319 RESID 112 (S): CB 62.604 62.604 62.874 -0.270 RESID 112 (S): H 7.696 7.696 8.181 -0.485 RESID 113 (I): N 125.705 125.705 122.453 3.252 RESID 113 (I): HA 3.560 3.560 3.929 -0.369 RESID 113 (I): CA 65.327 65.327 63.691 1.636 RESID 113 (I): CB 38.280 38.280 36.724 1.556 RESID 113 (I): H 7.871 7.871 8.316 -0.445 RESID 114 (V): N 119.594 119.594 121.137 -1.543 RESID 114 (V): HA 3.245 3.245 3.808 -0.563 RESID 114 (V): CA 67.082 67.082 67.662 -0.580 RESID 114 (V): CB 32.242 32.242 31.397 0.845 RESID 114 (V): H 7.965 7.965 7.759 0.206 RESID 115 (D): N 115.590 115.590 120.863 -5.273 RESID 115 (D): HA 4.492 4.492 4.359 0.133 RESID 115 (D): CA 56.956 56.956 57.891 -0.935 RESID 115 (D): CB 39.678 39.678 40.656 -0.978 RESID 115 (D): H 8.170 8.170 8.219 -0.049 RESID 116 (Y): N 122.848 122.848 122.146 0.702 RESID 116 (Y): HA 4.138 4.138 4.178 -0.040 RESID 116 (Y): CA 61.345 61.345 61.850 -0.505 RESID 116 (Y): CB 38.351 38.351 38.654 -0.302 RESID 116 (Y): H 8.421 8.421 8.521 -0.100 RESID 117 (F): N 118.351 118.351 120.389 -2.038 RESID 117 (F): HA 3.801 3.801 3.948 -0.147 RESID 117 (F): CA 62.315 62.315 61.777 0.538 RESID 117 (F): CB 38.226 38.226 38.834 -0.608 RESID 117 (F): H 8.552 8.552 8.940 -0.388 RESID 118 (Y): N 114.815 114.815 118.402 -3.587 RESID 118 (Y): HA 4.041 4.041 3.902 0.139 RESID 118 (Y): CA 61.353 61.353 62.533 -1.180 RESID 118 (Y): CB 36.770 36.770 37.847 -1.077 RESID 118 (Y): H 7.819 7.819 8.618 -0.799 RESID 119 (C): N 120.627 120.627 118.611 2.016 RESID 119 (C): HA 4.094 4.094 4.013 0.081 RESID 119 (C): CA 62.453 62.453 64.383 -1.930 RESID 119 (C): CB 25.998 25.998 26.918 -0.920 RESID 119 (C): H 8.122 8.122 8.093 0.029 RESID 120 (I): N 119.206 119.206 120.608 -1.402 RESID 120 (I): HA 3.726 3.726 3.502 0.224 RESID 120 (I): CA 63.327 63.327 65.401 -2.074 RESID 120 (I): CB 36.492 36.492 37.417 -0.925 RESID 120 (I): H 8.171 8.171 8.039 0.132 RESID 121 (K): N 121.531 121.531 120.530 1.001 RESID 121 (K): HA 3.726 3.726 4.242 -0.516 RESID 121 (K): CA 56.852 56.852 58.273 -1.421 RESID 121 (K): CB 31.927 31.927 31.080 0.847 RESID 121 (K): H 7.938 7.938 7.830 0.108 RESID 122 (A): N 117.855 117.855 122.492 -4.637 RESID 122 (A): HA 4.048 4.048 4.088 -0.040 RESID 122 (A): CA 53.574 53.574 54.598 -1.024 RESID 122 (A): CB 18.026 18.026 18.322 -0.296 RESID 122 (A): H 7.170 7.170 7.873 -0.703 RESID 123 (K): N 116.107 116.107 117.780 -1.673 RESID 123 (K): HA 4.231 4.231 4.196 0.035 RESID 123 (K): CA 57.413 57.413 57.662 -0.249 RESID 123 (K): CB 33.662 33.662 33.480 0.182 RESID 123 (K): H 7.107 7.107 7.665 -0.558 RESID 124 (T): N 113.283 113.283 117.654 -4.371 RESID 124 (T): HA 4.622 4.622 4.756 -0.134 RESID 124 (T): CA 57.443 57.443 58.856 -1.413 RESID 124 (T): CB 69.312 69.312 69.664 -0.352 RESID 124 (T): H 8.475 8.475 8.149 0.326 RESID 125 (P): HA 4.612 4.612 4.384 0.228 RESID 125 (P): CA 64.175 64.175 64.162 0.013 RESID 125 (P): CB 31.958 31.958 31.789 0.169 RESID 126 (D): N 115.073 115.073 117.876 -2.803 RESID 126 (D): HA 4.401 4.401 4.451 -0.050 RESID 126 (D): CA 53.385 53.385 55.358 -1.973 RESID 126 (D): CB 39.485 39.485 40.737 -1.252 RESID 126 (D): H 8.228 8.228 8.197 0.031 RESID 127 (V): N 120.369 120.369 118.872 1.497 RESID 127 (V): HA 3.456 3.456 3.745 -0.289 RESID 127 (V): CA 64.922 64.922 63.018 1.904 RESID 127 (V): CB 31.670 31.670 32.216 -0.546 RESID 127 (V): H 7.533 7.533 7.180 0.353 RESID 128 (E): N 124.563 124.563 126.351 -1.788 RESID 128 (E): HA 4.396 4.396 4.580 -0.184 RESID 128 (E): CA 55.677 55.677 55.792 -0.115 RESID 128 (E): CB 33.491 33.491 31.544 1.946 RESID 128 (E): H 8.394 8.394 8.310 0.084 RESID 129 (A): N 120.240 120.240 120.398 -0.158 RESID 129 (A): HA 4.746 4.746 4.684 0.062 RESID 129 (A): CA 50.489 50.489 50.741 -0.252 RESID 129 (A): CB 22.559 22.559 22.627 -0.068 RESID 129 (A): H 8.072 8.072 8.024 0.048 RESID 130 (L): N 121.224 121.224 121.044 0.180 RESID 130 (L): HA 5.239 5.239 5.035 0.204 RESID 130 (L): CA 52.689 52.689 54.031 -1.342 RESID 130 (L): CB 49.147 49.147 46.914 2.233 RESID 130 (L): H 9.174 9.174 8.742 0.432 RESID 131 (A): N 130.500 130.500 127.693 2.807 RESID 131 (A): HA 4.968 4.968 4.793 0.175 RESID 131 (A): CA 50.489 50.489 50.962 -0.474 RESID 131 (A): CB 20.076 20.076 22.207 -2.131 RESID 131 (A): H 9.010 9.010 9.221 -0.211 RESID 132 (V): N 122.575 122.575 123.638 -1.063 RESID 132 (V): HA 4.719 4.719 5.165 -0.446 RESID 132 (V): CA 61.996 61.996 60.756 1.240 RESID 132 (V): CB 31.226 31.226 32.828 -1.603 RESID 132 (V): H 7.451 7.451 8.521 -1.070 RESID 133 (M): N 127.214 127.214 125.051 2.163 RESID 133 (M): HA 5.283 5.283 5.331 -0.048 RESID 133 (M): CA 53.187 53.187 54.464 -1.276 RESID 133 (M): CB 37.536 37.536 36.953 0.583 RESID 133 (M): H 9.226 9.226 9.018 0.208 RESID 134 (I): N 119.296 119.296 114.193 5.103 RESID 134 (I): HA 5.301 5.301 4.887 0.414 RESID 134 (I): CA 57.053 57.053 57.663 -0.610 RESID 134 (I): CB 41.972 41.972 40.599 1.373 RESID 134 (I): H 9.242 9.242 8.725 0.517 RESID 135 (P): HA 4.615 4.615 4.527 0.088 RESID 135 (P): CA 63.400 63.400 63.138 0.262 RESID 135 (P): CB 32.401 32.401 32.185 0.216 RESID 136 (K): N 123.856 123.856 124.300 -0.444 RESID 136 (K): HA 3.872 3.872 3.966 -0.094 RESID 136 (K): CA 59.501 59.501 58.980 0.521 RESID 136 (K): CB 32.343 32.343 32.013 0.330 RESID 136 (K): H 8.483 8.483 8.650 -0.167 RESID 137 (E): N 116.091 116.091 119.017 -2.926 RESID 137 (E): HA 4.091 4.091 4.151 -0.060 RESID 137 (E): CA 58.346 58.346 58.683 -0.337 RESID 137 (E): CB 28.428 28.428 29.617 -1.189 RESID 137 (E): H 9.133 9.133 8.393 0.740 RESID 138 (K): N 116.786 116.786 115.029 1.757 RESID 138 (K): HA 4.228 4.228 4.260 -0.032 RESID 138 (K): CA 54.977 54.977 56.423 -1.446 RESID 138 (K): CB 32.702 32.702 32.859 -0.157 RESID 138 (K): H 7.774 7.774 7.548 0.226 RESID 139 (Y): N 122.480 122.480 125.076 -2.596 RESID 139 (Y): HA 4.613 4.613 4.345 0.268 RESID 139 (Y): CA 55.646 55.646 57.352 -1.706 RESID 139 (Y): CB 40.911 40.911 39.090 1.821 RESID 139 (Y): H 7.655 7.655 7.455 0.200 RESID 140 (P): HA 4.251 4.251 4.259 -0.008 RESID 140 (P): CA 63.487 63.487 64.389 -0.902 RESID 140 (P): CB 31.343 31.343 31.922 -0.579 RESID 141 (N): N 116.401 116.401 113.741 2.660 RESID 141 (N): HA 4.789 4.789 4.899 -0.110 RESID 141 (N): CA 51.804 51.804 50.645 1.159 RESID 141 (N): CB 38.580 38.580 38.247 0.333 RESID 141 (N): H 7.696 7.696 7.797 -0.101 RESID 142 (P): HA 4.425 4.425 4.744 -0.319 RESID 142 (P): CA 63.300 63.300 63.347 -0.047 RESID 142 (P): CB 31.635 31.635 32.325 -0.690 RESID 143 (S): H 8.316 8.316 8.745 -0.429 RESID 145 (D): HA 4.620 4.620 4.207 0.413 RESID 145 (D): CA 54.520 54.520 55.715 -1.195 RESID 145 (D): CB 40.700 40.700 40.879 -0.179 RESID 145 (D): H 8.356 8.356 8.120 0.236 RESID 146 (F): HA 4.624 4.624 4.598 0.026 RESID 146 (F): CA 58.250 58.250 58.288 -0.039 RESID 146 (F): H 8.446 8.446 8.327 0.119 RESID 147 (N): HA 4.710 4.710 4.488 0.222 RESID 147 (N): CA 53.430 53.430 53.199 0.231 RESID 147 (N): CB 38.660 38.660 38.696 -0.036 RESID 147 (N): H 8.396 8.396 8.446 -0.050 RESID 148 (G): CA 45.355 45.355 46.242 -0.887 RESID 148 (G): H 9.112 9.112 8.512 0.600 RESID 149 (L): N 121.919 121.919 116.709 5.210 RESID 149 (L): HA 4.948 4.948 4.646 0.302 RESID 149 (L): CA 53.188 53.188 53.888 -0.700 RESID 149 (L): CB 45.563 45.563 44.425 1.138 RESID 149 (L): H 7.665 7.665 7.308 0.357 RESID 150 (V): N 121.919 121.919 115.702 6.217 RESID 150 (V): HA 4.591 4.591 4.495 0.096 RESID 150 (V): CA 58.216 58.216 58.282 -0.066 RESID 150 (V): CB 34.491 34.491 33.092 1.399 RESID 150 (V): H 9.516 9.516 8.444 1.072 RESID 151 (P): HA 4.769 4.769 4.980 -0.211 RESID 151 (P): CA 63.308 63.308 62.561 0.747 RESID 151 (P): CB 31.701 31.701 32.641 -0.940 RESID 152 (A): N 123.469 123.469 124.251 -0.782 RESID 152 (A): HA 4.302 4.302 4.710 -0.408 RESID 152 (A): CA 52.261 52.261 51.917 0.344 RESID 152 (A): CB 20.082 20.082 20.770 -0.688 RESID 152 (A): H 8.450 8.450 8.288 0.162 RESID 153 (G): N 102.053 102.053 107.306 -5.253 RESID 153 (G): CA 45.349 45.349 45.132 0.217 RESID 153 (G): H 8.112 8.112 7.702 0.410 RESID 154 (I): N 116.269 116.269 116.241 0.028 RESID 154 (I): HA 4.979 4.979 4.813 0.166 RESID 154 (I): CA 59.505 59.505 59.126 0.379 RESID 154 (I): CB 41.582 41.582 41.613 -0.031 RESID 154 (I): H 6.960 6.960 8.001 -1.041 RESID 155 (N): N 122.369 122.369 120.179 2.190 RESID 155 (N): HA 5.460 5.460 5.065 0.395 RESID 155 (N): CA 51.908 51.908 51.776 0.132 RESID 155 (N): CB 42.687 42.687 42.416 0.271 RESID 155 (N): H 8.647 8.647 8.724 -0.077 RESID 156 (V): N 121.209 121.209 122.535 -1.326 RESID 156 (V): HA 4.619 4.619 4.569 0.050 RESID 156 (V): CA 61.320 61.320 60.480 0.840 RESID 156 (V): CB 32.484 32.484 32.985 -0.501 RESID 156 (V): H 9.138 9.138 8.876 0.262 RESID 157 (V): N 123.122 123.122 122.495 0.627 RESID 157 (V): HA 4.352 4.352 4.466 -0.114 RESID 157 (V): CA 59.461 59.461 58.998 0.463 RESID 157 (V): CB 34.948 34.948 34.522 0.426 RESID 157 (V): H 8.307 8.307 8.769 -0.462 RESID 158 (S): N 117.209 117.209 117.286 -0.077 RESID 158 (S): HA 4.634 4.634 4.997 -0.363 RESID 158 (S): CA 58.404 58.404 55.014 3.390 RESID 158 (S): CB 62.493 62.493 63.457 -0.964 RESID 158 (S): H 8.989 8.989 7.987 1.002 RESID 159 (P): HA 4.665 4.665 4.501 0.164 RESID 159 (P): CA 61.827 61.827 63.018 -1.191 RESID 159 (P): CB 27.797 27.797 30.093 -2.296 RESID 160 (K): N 123.495 123.495 121.707 1.788 RESID 160 (K): HA 4.381 4.381 4.633 -0.252 RESID 160 (K): CA 54.045 54.045 53.913 0.132 RESID 160 (K): CB 34.517 34.517 34.722 -0.206 RESID 160 (K): H 8.182 8.182 8.096 0.086 RESID 161 (H): HA 4.574 4.574 4.629 -0.055 RESID 161 (H): CA 55.931 55.931 56.276 -0.345 RESID 161 (H): CB 30.982 30.982 30.024 0.958 RESID 161 (H): H 8.276 8.276 8.698 -0.422 RESID 162 (G): CA 45.330 45.330 44.722 0.608 RESID 162 (G): H 8.366 8.366 8.403 -0.037 RESID 163 (Y): HA 4.166 4.166 4.744 -0.578 RESID 163 (Y): CA 59.090 59.090 57.547 1.543 RESID 163 (Y): CB 38.282 38.282 40.152 -1.870 RESID 163 (Y): H 8.396 8.396 8.427 -0.031 RESID 164 (Q): N 125.333 125.333 124.197 1.136 RESID 164 (Q): HA 4.390 4.390 4.505 -0.115 RESID 164 (Q): CA 53.771 53.771 54.284 -0.513 RESID 164 (Q): CB 30.506 30.506 31.228 -0.722 RESID 164 (Q): H 7.442 7.442 7.820 -0.378 RESID 165 (K): N 124.316 124.316 121.203 3.113 RESID 165 (K): HA 4.068 4.068 4.117 -0.049 RESID 165 (K): CA 57.149 57.149 57.178 -0.029 RESID 165 (K): CB 31.809 31.809 33.012 -1.203 RESID 165 (K): H 8.743 8.743 8.626 0.117 RESID 166 (E): N 130.650 130.650 126.678 3.972 RESID 166 (E): HA 4.984 4.984 4.693 0.291 RESID 166 (E): CA 54.657 54.657 54.456 0.202 RESID 166 (E): CB 33.976 33.976 32.350 1.626 RESID 166 (E): H 8.373 8.373 8.614 -0.241 RESID 167 (E): N 125.631 125.631 125.880 -0.249 RESID 167 (E): HA 4.721 4.721 4.621 0.100 RESID 167 (E): CA 54.138 54.138 54.410 -0.272 RESID 167 (E): CB 32.866 32.866 32.449 0.417 RESID 167 (E): H 8.147 8.147 8.906 -0.759 RESID 168 (I): N 119.469 119.469 121.037 -1.568 RESID 168 (I): HA 5.014 5.014 4.780 0.234 RESID 168 (I): CA 59.756 59.756 59.693 0.063 RESID 168 (I): CB 40.697 40.697 38.867 1.830 RESID 168 (I): H 8.701 8.701 8.547 0.154 RESID 169 (M): N 126.600 126.600 128.560 -1.960 RESID 169 (M): HA 4.477 4.477 4.854 -0.377 RESID 169 (M): CA 53.990 53.990 54.474 -0.483 RESID 169 (M): CB 35.624 35.624 36.079 -0.455 RESID 169 (M): H 8.572 8.572 9.117 -0.545 RESID 170 (V): N 127.817 127.817 126.322 1.495 RESID 170 (V): HA 4.669 4.669 5.249 -0.580 RESID 170 (V): CA 61.385 61.385 60.683 0.702 RESID 170 (V): CB 32.155 32.155 32.937 -0.782 RESID 170 (V): H 8.467 8.467 8.326 0.141 RESID 171 (I): N 123.817 123.817 122.766 1.051 RESID 171 (I): HA 4.530 4.530 4.692 -0.162 RESID 171 (I): CA 59.261 59.261 58.831 0.430 RESID 171 (I): CB 40.834 40.834 41.326 -0.492 RESID 171 (I): H 8.670 8.670 8.173 0.497 RESID 172 (D): N 121.727 121.727 118.563 3.164 RESID 172 (D): HA 4.706 4.706 4.687 0.019 RESID 172 (D): CA 52.445 52.445 52.705 -0.260 RESID 172 (D): CB 40.420 40.420 41.282 -0.863 RESID 172 (D): H 8.338 8.338 8.508 -0.170 RESID 173 (E): N 117.527 117.527 119.315 -1.788 RESID 173 (E): HA 4.426 4.426 4.471 -0.045 RESID 173 (E): CA 54.088 54.088 55.125 -1.037 RESID 173 (E): CB 33.002 33.002 31.024 1.978 RESID 173 (E): H 7.064 7.064 7.966 -0.902 RESID 174 (L): N 120.885 120.885 124.705 -3.820 RESID 174 (L): HA 4.222 4.222 4.407 -0.185 RESID 174 (L): CA 54.938 54.938 53.995 0.943 RESID 174 (L): CB 41.212 41.212 43.120 -1.908 RESID 174 (L): H 8.381 8.381 8.353 0.028 RESID 175 (I): N 126.439 126.439 114.703 11.736 RESID 175 (I): HA 4.455 4.455 4.710 -0.255 RESID 175 (I): CA 60.295 60.295 58.360 1.935 RESID 175 (I): CB 40.030 40.030 41.014 -0.984 RESID 175 (I): H 6.744 6.744 7.558 -0.814 RESID 176 (F): HA 4.624 4.624 4.703 -0.079 RESID 176 (F): CA 58.250 58.250 57.103 1.147 RESID 176 (F): H 8.446 8.446 7.908 0.538 RESID 177 (N): HA 4.710 4.710 4.863 -0.153 RESID 177 (N): CA 53.430 53.430 54.308 -0.878 RESID 177 (N): CB 38.660 38.660 39.496 -0.836 RESID 177 (N): H 8.396 8.396 8.747 -0.351 RESID 178 (I): HA 3.921 3.921 3.938 -0.017 RESID 178 (I): H 8.286 8.286 8.090 0.196 RESID 179 (N): HA 4.826 4.826 4.828 -0.002 RESID 179 (N): CA 53.430 53.430 53.246 0.184 RESID 179 (N): CB 41.458 41.458 41.541 -0.083 RESID 179 (N): H 8.552 8.552 9.397 -0.845 RESID 180 (T): N 109.911 109.911 111.749 -1.838 RESID 180 (T): HA 4.763 4.763 4.757 0.006 RESID 180 (T): CA 59.450 59.450 60.556 -1.106 RESID 180 (T): CB 73.234 73.234 71.602 1.632 RESID 180 (T): H 8.459 8.459 8.048 0.411 RESID 181 (K): N 126.333 126.333 120.308 6.025 RESID 181 (K): HA 3.870 3.870 3.970 -0.100 RESID 181 (K): CA 59.578 59.578 60.470 -0.892 RESID 181 (K): CB 32.397 32.397 31.800 0.597 RESID 181 (K): H 9.532 9.532 8.691 0.841 RESID 182 (D): HA 4.624 4.624 4.359 0.265 RESID 182 (D): CA 57.144 57.144 57.481 -0.337 RESID 182 (D): CB 41.776 41.776 40.527 1.249 RESID 182 (D): H 8.445 8.445 8.477 -0.032 RESID 183 (D): N 121.015 121.015 120.149 0.866 RESID 183 (D): HA 4.549 4.549 4.345 0.204 RESID 183 (D): CA 56.970 56.970 57.238 -0.268 RESID 183 (D): CB 41.745 41.745 40.616 1.129 RESID 183 (D): H 7.791 7.791 7.710 0.081 RESID 184 (L): N 119.693 119.693 120.541 -0.848 RESID 184 (L): HA 3.958 3.958 3.906 0.052 RESID 184 (L): CA 57.895 57.895 57.920 -0.026 RESID 184 (L): CB 41.418 41.418 41.749 -0.331 RESID 184 (L): H 7.540 7.540 7.673 -0.133 RESID 185 (K): N 118.302 118.302 119.721 -1.419 RESID 185 (K): HA 4.095 4.095 4.009 0.086 RESID 185 (K): CA 58.644 58.644 59.917 -1.273 RESID 185 (K): CB 31.609 31.609 32.469 -0.860 RESID 185 (K): H 7.488 7.488 8.088 -0.600 RESID 186 (L): N 120.756 120.756 119.859 0.897 RESID 186 (L): HA 4.065 4.065 3.970 0.095 RESID 186 (L): CA 57.496 57.496 57.726 -0.230 RESID 186 (L): CB 41.197 41.197 41.776 -0.579 RESID 186 (L): H 7.462 7.462 8.145 -0.683 RESID 187 (A): N 119.852 119.852 120.264 -0.412 RESID 187 (A): HA 3.778 3.778 3.726 0.052 RESID 187 (A): CA 54.941 54.941 55.018 -0.077 RESID 187 (A): CB 19.228 19.228 18.206 1.022 RESID 187 (A): H 8.406 8.406 8.046 0.360 RESID 188 (E): N 115.977 115.977 118.517 -2.540 RESID 188 (E): HA 3.721 3.721 4.063 -0.342 RESID 188 (E): CA 59.852 59.852 58.658 1.194 RESID 188 (E): CB 29.545 29.545 29.178 0.367 RESID 188 (E): H 7.961 7.961 8.307 -0.346 RESID 189 (M): N 116.365 116.365 118.813 -2.448 RESID 189 (M): HA 4.070 4.070 4.109 -0.039 RESID 189 (M): CA 58.132 58.132 59.068 -0.936 RESID 189 (M): CB 32.095 32.095 32.620 -0.525 RESID 189 (M): H 7.425 7.425 8.223 -0.798 RESID 190 (L): N 119.569 119.569 118.361 1.208 RESID 190 (L): HA 3.976 3.976 4.219 -0.243 RESID 190 (L): CA 57.053 57.053 58.005 -0.952 RESID 190 (L): CB 42.070 42.070 40.636 1.434 RESID 190 (L): H 7.997 7.997 7.474 0.523 RESID 191 (L): N 119.445 119.445 120.684 -1.239 RESID 191 (L): HA 4.097 4.097 3.867 0.230 RESID 191 (L): CA 56.930 56.930 58.103 -1.173 RESID 191 (L): CB 41.898 41.898 41.159 0.739 RESID 191 (L): H 8.042 8.042 7.906 0.136 RESID 192 (K): N 118.873 118.873 119.103 -0.230 RESID 192 (K): HA 4.211 4.211 3.908 0.303 RESID 192 (K): CA 58.631 58.631 59.274 -0.643 RESID 192 (K): CB 32.149 32.149 32.123 0.026 RESID 192 (K): H 7.810 7.810 8.269 -0.459 RESID 193 (K): HA 4.191 4.191 4.071 0.120 RESID 193 (K): CA 57.242 57.242 58.917 -1.675 RESID 193 (K): CB 32.283 32.283 32.132 0.151 RESID 193 (K): H 8.189 8.189 7.792 0.397 RESID 194 (D): N 119.336 119.336 117.820 1.516 RESID 194 (D): HA 4.647 4.647 4.511 0.136 RESID 194 (D): CA 54.426 54.426 55.684 -1.258 RESID 194 (D): CB 41.215 41.215 41.126 0.090 RESID 194 (D): H 7.893 7.893 8.102 -0.209 RESID 195 (G): N 108.357 108.357 107.213 1.144 RESID 195 (G): CA 45.373 45.373 45.982 -0.609 RESID 195 (G): H 8.015 8.015 7.781 0.234 N HA C CA CB H RESID 3 (A): -3.962 1.058 ----- -0.722 3.348 -0.226 RESID 4 (L): -3.378 -0.106 ----- -0.952 0.856 0.985 RESID 5 (I): -3.330 0.401 ----- -0.965 -0.380 0.048 RESID 6 (M): 0.276 -0.691 ----- 0.573 -0.474 0.389 RESID 7 (A): 4.654 -0.013 ----- -0.517 -1.032 -0.098 RESID 8 (G): -5.385 ----- ----- 0.883 ----- -0.328 RESID 20 (P): ----- -0.164 ----- -0.072 0.414 ----- RESID 21 (L): -7.928 -0.002 ----- -1.236 -0.354 -0.064 RESID 22 (I): 0.418 -0.244 ----- 0.630 0.472 0.141 RESID 23 (K): -3.231 -0.106 ----- 0.257 -0.811 -0.285 RESID 24 (L): -1.834 -0.108 ----- -1.216 -0.388 0.669 RESID 25 (C): ----- -0.158 ----- -0.069 0.070 -0.971 RESID 26 (G): ----- ----- ----- 0.159 ----- 0.508 RESID 27 (R): -1.827 0.247 ----- -0.576 -0.052 -0.767 RESID 28 (C): 4.005 0.041 ----- -0.526 -0.800 -0.163 RESID 29 (L): 1.973 0.208 ----- 0.421 -0.602 0.491 RESID 30 (I): -6.365 0.598 ----- -1.627 0.288 0.408 RESID 31 (D): 3.095 -0.311 ----- -0.016 -0.590 0.319 RESID 32 (Y): -2.527 -0.185 ----- 1.139 -1.246 -0.075 RESID 33 (V): 2.688 0.175 ----- -1.368 1.102 -0.424 RESID 34 (V): -2.721 -0.407 ----- 0.570 1.264 -0.234 RESID 35 (S): -5.488 -0.153 ----- -0.303 -0.481 -1.159 RESID 36 (P): ----- -0.040 ----- -0.308 -1.275 ----- RESID 37 (L): -1.000 -0.202 ----- 0.118 0.011 -0.612 RESID 38 (L): 2.593 0.005 ----- -0.537 -0.083 -0.235 RESID 39 (K): 0.493 0.245 ----- -1.424 0.133 -0.898 RESID 40 (S): 0.316 0.229 ----- 0.664 0.870 -0.142 RESID 41 (K): -4.877 0.270 ----- -1.934 -0.491 0.559 RESID 42 (V): 3.506 0.438 ----- -1.311 -0.567 0.503 RESID 43 (N): -3.073 0.243 ----- -0.364 -1.604 -0.676 RESID 44 (N): 0.679 -0.009 ----- -0.347 -0.831 -0.462 RESID 45 (I): 0.570 -0.321 ----- 1.623 3.019 -0.282 RESID 46 (F): -0.568 -0.150 ----- -0.906 -0.474 -0.107 RESID 47 (I): -3.331 -0.321 ----- 0.584 -0.599 -0.050 RESID 48 (A): -1.235 0.077 ----- -0.394 -0.604 -0.045 RESID 49 (T): -1.346 -0.996 ----- 0.298 -1.515 -0.444 RESID 50 (S): 2.469 -0.032 ----- 2.020 1.628 0.147 RESID 51 (P): ----- 0.127 ----- -1.136 -0.298 ----- RESID 52 (N): -1.378 -0.098 ----- -0.015 0.817 -0.469 RESID 53 (T): -0.241 0.002 ----- -1.287 -0.108 0.089 RESID 54 (P): ----- -0.497 ----- 2.857 -1.047 ----- RESID 55 (K): 1.393 -0.286 ----- 1.422 -4.457 2.669 RESID 56 (T): 6.829 -0.100 ----- 0.379 -1.164 1.556 RESID 57 (K): 0.445 -0.218 ----- 0.910 -0.974 -0.371 RESID 58 (E): -1.115 -0.079 ----- -0.153 1.168 -0.759 RESID 59 (Y): -0.879 0.084 ----- -0.334 -0.213 0.624 RESID 60 (I): -0.291 0.140 ----- -2.506 -1.790 -0.146 RESID 61 (N): -2.241 0.042 ----- -1.249 -0.127 -0.519 RESID 62 (S): -2.437 0.169 ----- -1.346 0.427 -0.028 RESID 63 (A): -1.535 0.122 ----- -0.083 0.125 0.960 RESID 64 (Y): -2.046 0.113 ----- 0.707 -0.368 -0.211 RESID 65 (K): -0.954 -0.243 ----- -0.396 -0.369 -0.825 RESID 66 (D): -2.412 -0.025 ----- 0.993 -0.632 0.233 RESID 67 (Y): 0.638 0.312 ----- -1.055 -1.151 0.062 RESID 68 (K): ----- -0.049 ----- -0.553 -0.783 -0.708 RESID 69 (N): -3.056 -0.162 ----- -0.474 -1.910 0.405 RESID 70 (I): -1.701 0.145 ----- -0.309 -1.240 -0.521 RESID 71 (V): 0.757 0.100 ----- 0.037 -0.384 -0.662 RESID 72 (V): -0.987 0.247 ----- 0.517 -0.880 0.264 RESID 73 (I): 0.582 -0.304 ----- 0.352 -0.722 -0.173 RESID 74 (D): 0.723 -0.542 ----- 0.393 -0.853 -0.356 RESID 75 (T): -4.159 0.030 ----- -0.681 0.857 -0.287 RESID 76 (S): -3.094 -0.245 ----- 1.714 -0.040 1.437 RESID 77 (G): -0.271 ----- ----- -0.256 ----- -0.263 RESID 78 (K): -2.778 -0.214 ----- -0.160 -0.448 1.352 RESID 79 (G): -0.780 ----- ----- 0.439 ----- -1.134 RESID 80 (Y): ----- -0.044 ----- 0.386 0.159 -0.168 RESID 81 (I): 0.357 0.094 ----- -2.393 -0.590 -0.072 RESID 82 (E): 1.928 0.011 ----- 0.791 -0.319 0.565 RESID 83 (D): -0.439 0.014 ----- 0.154 -1.394 0.259 RESID 84 (L): 1.751 -0.205 ----- 0.534 0.459 0.404 RESID 85 (N): -1.676 0.189 ----- -0.566 -0.278 -0.243 RESID 86 (E): -1.866 0.396 ----- -0.133 1.118 -0.151 RESID 87 (C): -1.374 0.613 ----- -3.908 1.396 -0.509 RESID 88 (I): 0.128 -0.390 ----- 1.390 1.243 -0.810 RESID 89 (G): -3.414 ----- ----- -1.309 ----- 0.519 RESID 90 (Y): -2.109 -0.434 ----- 0.543 -1.699 0.450 RESID 91 (F): 0.753 0.136 ----- -1.058 3.116 -0.347 RESID 92 (S): ----- 0.029 ----- ----- ----- -0.098 RESID 93 (E): 1.602 0.120 ----- 0.525 -1.286 0.269 RESID 94 (P): ----- 0.229 ----- 0.866 -0.852 ----- RESID 95 (F): 3.770 -0.123 ----- -1.115 1.013 0.128 RESID 96 (L): 1.341 -0.591 ----- -0.119 1.460 -0.877 RESID 97 (V): 3.955 0.513 ----- 0.194 0.406 0.493 RESID 98 (V): 1.519 0.150 ----- -0.121 -0.196 0.399 RESID 99 (S): 1.909 -0.176 ----- 1.656 -0.373 -1.204 RESID 100 (S): -9.268 -0.425 ----- -1.578 0.418 -1.528 RESID 101 (D): -1.294 -0.167 ----- -0.435 -0.109 0.039 RESID 102 (L): -4.234 -0.102 ----- -0.269 1.992 -0.963 RESID 103 (I): ----- -0.181 ----- ----- ----- 0.035 RESID 104 (N): ----- -0.161 ----- 0.836 -1.679 -0.536 RESID 105 (L): ----- 0.647 ----- -1.595 6.819 -0.302 RESID 106 (K): ----- 0.242 ----- -1.886 0.697 0.916 RESID 107 (S): 1.921 -0.102 ----- -3.278 ----- 0.256 RESID 108 (K): -2.427 -0.208 ----- 1.090 -0.136 -1.033 RESID 109 (I): -1.611 0.090 ----- -0.605 0.974 -0.581 RESID 110 (I): -0.499 -0.172 ----- -1.443 -0.068 -0.817 RESID 111 (N): -0.413 -0.299 ----- -0.850 -1.231 0.638 RESID 112 (S): -2.869 -0.118 ----- -0.319 -0.270 -0.485 RESID 113 (I): 3.252 -0.369 ----- 1.636 1.556 -0.445 RESID 114 (V): -1.543 -0.563 ----- -0.580 0.845 0.206 RESID 115 (D): -5.273 0.133 ----- -0.935 -0.978 -0.049 RESID 116 (Y): 0.702 -0.040 ----- -0.505 -0.302 -0.100 RESID 117 (F): -2.038 -0.147 ----- 0.538 -0.608 -0.388 RESID 118 (Y): -3.587 0.139 ----- -1.180 -1.077 -0.799 RESID 119 (C): 2.016 0.081 ----- -1.930 -0.920 0.029 RESID 120 (I): -1.402 0.224 ----- -2.074 -0.925 0.132 RESID 121 (K): 1.001 -0.516 ----- -1.421 0.847 0.108 RESID 122 (A): -4.637 -0.040 ----- -1.024 -0.296 -0.703 RESID 123 (K): -1.673 0.035 ----- -0.249 0.182 -0.558 RESID 124 (T): -4.371 -0.134 ----- -1.413 -0.352 0.326 RESID 125 (P): ----- 0.228 ----- 0.013 0.169 ----- RESID 126 (D): -2.803 -0.050 ----- -1.973 -1.252 0.031 RESID 127 (V): 1.497 -0.289 ----- 1.904 -0.546 0.353 RESID 128 (E): -1.788 -0.184 ----- -0.115 1.946 0.084 RESID 129 (A): -0.158 0.062 ----- -0.252 -0.068 0.048 RESID 130 (L): 0.180 0.204 ----- -1.342 2.233 0.432 RESID 131 (A): 2.807 0.175 ----- -0.474 -2.131 -0.211 RESID 132 (V): -1.063 -0.446 ----- 1.240 -1.603 -1.070 RESID 133 (M): 2.163 -0.048 ----- -1.276 0.583 0.208 RESID 134 (I): 5.103 0.414 ----- -0.610 1.373 0.517 RESID 135 (P): ----- 0.088 ----- 0.262 0.216 ----- RESID 136 (K): -0.444 -0.094 ----- 0.521 0.330 -0.167 RESID 137 (E): -2.926 -0.060 ----- -0.337 -1.189 0.740 RESID 138 (K): 1.757 -0.032 ----- -1.446 -0.157 0.226 RESID 139 (Y): -2.596 0.268 ----- -1.706 1.821 0.200 RESID 140 (P): ----- -0.008 ----- -0.902 -0.579 ----- RESID 141 (N): 2.660 -0.110 ----- 1.159 0.333 -0.101 RESID 142 (P): ----- -0.319 ----- -0.047 -0.690 ----- RESID 143 (S): ----- ----- ----- ----- ----- -0.429 RESID 145 (D): ----- 0.413 ----- -1.195 -0.179 0.236 RESID 146 (F): ----- 0.026 ----- -0.039 ----- 0.119 RESID 147 (N): ----- 0.222 ----- 0.231 -0.036 -0.050 RESID 148 (G): ----- ----- ----- -0.887 ----- 0.600 RESID 149 (L): 5.210 0.302 ----- -0.700 1.138 0.357 RESID 150 (V): 6.217 0.096 ----- -0.066 1.399 1.072 RESID 151 (P): ----- -0.211 ----- 0.747 -0.940 ----- RESID 152 (A): -0.782 -0.408 ----- 0.344 -0.688 0.162 RESID 153 (G): -5.253 ----- ----- 0.217 ----- 0.410 RESID 154 (I): 0.028 0.166 ----- 0.379 -0.031 -1.041 RESID 155 (N): 2.190 0.395 ----- 0.132 0.271 -0.077 RESID 156 (V): -1.326 0.050 ----- 0.840 -0.501 0.262 RESID 157 (V): 0.627 -0.114 ----- 0.463 0.426 -0.462 RESID 158 (S): -0.077 -0.363 ----- 3.390 -0.964 1.002 RESID 159 (P): ----- 0.164 ----- -1.191 -2.296 ----- RESID 160 (K): 1.788 -0.252 ----- 0.132 -0.206 0.086 RESID 161 (H): ----- -0.055 ----- -0.345 0.958 -0.422 RESID 162 (G): ----- ----- ----- 0.608 ----- -0.037 RESID 163 (Y): ----- -0.578 ----- 1.543 -1.870 -0.031 RESID 164 (Q): 1.136 -0.115 ----- -0.513 -0.722 -0.378 RESID 165 (K): 3.113 -0.049 ----- -0.029 -1.203 0.117 RESID 166 (E): 3.972 0.291 ----- 0.202 1.626 -0.241 RESID 167 (E): -0.249 0.100 ----- -0.272 0.417 -0.759 RESID 168 (I): -1.568 0.234 ----- 0.063 1.830 0.154 RESID 169 (M): -1.960 -0.377 ----- -0.483 -0.455 -0.545 RESID 170 (V): 1.495 -0.580 ----- 0.702 -0.782 0.141 RESID 171 (I): 1.051 -0.162 ----- 0.430 -0.492 0.497 RESID 172 (D): 3.164 0.019 ----- -0.260 -0.863 -0.170 RESID 173 (E): -1.788 -0.045 ----- -1.037 1.978 -0.902 RESID 174 (L): -3.820 -0.185 ----- 0.943 -1.908 0.028 RESID 175 (I): 11.736 -0.255 ----- 1.935 -0.984 -0.814 RESID 176 (F): ----- -0.079 ----- 1.147 ----- 0.538 RESID 177 (N): ----- -0.153 ----- -0.878 -0.836 -0.351 RESID 178 (I): ----- -0.017 ----- ----- ----- 0.196 RESID 179 (N): ----- -0.002 ----- 0.184 -0.083 -0.845 RESID 180 (T): -1.838 0.006 ----- -1.106 1.632 0.411 RESID 181 (K): 6.025 -0.100 ----- -0.892 0.597 0.841 RESID 182 (D): ----- 0.265 ----- -0.337 1.249 -0.032 RESID 183 (D): 0.866 0.204 ----- -0.268 1.129 0.081 RESID 184 (L): -0.848 0.052 ----- -0.026 -0.331 -0.133 RESID 185 (K): -1.419 0.086 ----- -1.273 -0.860 -0.600 RESID 186 (L): 0.897 0.095 ----- -0.230 -0.579 -0.683 RESID 187 (A): -0.412 0.052 ----- -0.077 1.022 0.360 RESID 188 (E): -2.540 -0.342 ----- 1.194 0.367 -0.346 RESID 189 (M): -2.448 -0.039 ----- -0.936 -0.525 -0.798 RESID 190 (L): 1.208 -0.243 ----- -0.952 1.434 0.523 RESID 191 (L): -1.239 0.230 ----- -1.173 0.739 0.136 RESID 192 (K): -0.230 0.303 ----- -0.643 0.026 -0.459 RESID 193 (K): ----- 0.120 ----- -1.675 0.151 0.397 RESID 194 (D): 1.516 0.136 ----- -1.258 0.090 -0.209 RESID 195 (G): 1.144 ----- ----- -0.609 ----- 0.234 DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 148 Average Difference: 0.351 +/- 2.920 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 190 Average Difference: 0.026 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 178 Average Difference: 0.228 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 166 Average Difference: 0.064 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 171 Average Difference: 0.047 +/- 0.589 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 125.353 4.023 RESID 2 (D): HA 5.596 5.596 5.231 0.365 RESID 2 (D): CA 53.836 53.836 53.837 -0.002 RESID 2 (D): CB 43.829 43.829 44.979 -1.150 RESID 2 (D): H 9.699 9.699 8.231 1.468 RESID 3 (A): N 118.044 118.044 121.821 -3.777 RESID 3 (A): HA 5.754 5.754 4.819 0.935 RESID 3 (A): CA 49.866 49.866 50.614 -0.748 RESID 3 (A): CB 24.963 24.963 21.788 3.175 RESID 3 (A): H 8.944 8.944 9.237 -0.293 RESID 4 (L): N 123.662 123.662 126.409 -2.747 RESID 4 (L): HA 5.504 5.504 5.662 -0.158 RESID 4 (L): CA 52.626 52.626 53.384 -0.758 RESID 4 (L): CB 45.856 45.856 45.247 0.609 RESID 4 (L): H 9.674 9.674 9.107 0.567 RESID 5 (I): N 124.004 124.004 127.225 -3.221 RESID 5 (I): HA 4.879 4.879 4.465 0.414 RESID 5 (I): CA 59.366 59.366 60.497 -1.131 RESID 5 (I): CB 38.715 38.715 38.577 0.138 RESID 5 (I): H 9.470 9.470 9.309 0.161 RESID 6 (M): N 126.181 126.181 126.038 0.143 RESID 6 (M): HA 4.594 4.594 5.334 -0.740 RESID 6 (M): CA 54.699 54.699 54.336 0.363 RESID 6 (M): CB 32.126 32.126 32.529 -0.403 RESID 6 (M): H 8.631 8.631 8.326 0.305 RESID 7 (A): N 130.960 130.960 126.025 4.935 RESID 7 (A): HA 4.756 4.756 4.807 -0.051 RESID 7 (A): CA 51.103 51.103 51.344 -0.241 RESID 7 (A): CB 19.036 19.036 19.835 -0.799 RESID 7 (A): H 8.401 8.401 8.696 -0.295 RESID 8 (G): N 104.612 104.612 109.931 -5.319 RESID 8 (G): CA 45.373 45.373 45.538 -0.165 RESID 8 (G): H 8.134 8.134 8.256 -0.122 RESID 20 (P): HA 4.249 4.249 4.420 -0.171 RESID 20 (P): CA 65.266 65.266 65.170 0.096 RESID 20 (P): CB 32.111 32.111 31.673 0.438 RESID 21 (L): N 109.333 109.333 116.683 -7.350 RESID 21 (L): HA 4.285 4.285 4.301 -0.016 RESID 21 (L): CA 52.514 52.514 53.294 -0.780 RESID 21 (L): CB 41.059 41.059 41.890 -0.831 RESID 21 (L): H 7.497 7.497 7.318 0.179 RESID 22 (I): N 122.694 122.694 122.314 0.380 RESID 22 (I): HA 3.625 3.625 3.892 -0.267 RESID 22 (I): CA 62.818 62.818 62.037 0.781 RESID 22 (I): CB 38.046 38.046 37.836 0.210 RESID 22 (I): H 7.550 7.550 7.322 0.228 RESID 23 (K): N 124.165 124.165 128.194 -4.029 RESID 23 (K): HA 4.634 4.634 4.833 -0.199 RESID 23 (K): CA 55.008 55.008 55.419 -0.411 RESID 23 (K): CB 33.136 33.136 33.161 -0.025 RESID 23 (K): H 7.973 7.973 8.390 -0.417 RESID 24 (L): N 124.041 124.041 127.530 -3.489 RESID 24 (L): HA 4.688 4.688 4.736 -0.048 RESID 24 (L): CA 53.800 53.800 54.560 -0.760 RESID 24 (L): CB 44.599 44.599 44.367 0.232 RESID 24 (L): H 9.010 9.010 9.054 -0.044 RESID 25 (C): HA 3.989 3.989 4.231 -0.242 RESID 25 (C): CA 59.797 59.797 60.531 -0.734 RESID 25 (C): CB 26.086 26.086 26.263 -0.177 RESID 25 (C): H 8.445 8.445 9.279 -0.834 RESID 26 (G): CA 45.369 45.369 44.992 0.377 RESID 26 (G): H 8.564 8.564 8.255 0.309 RESID 27 (R): N 119.594 119.594 122.319 -2.725 RESID 27 (R): HA 4.829 4.829 4.441 0.388 RESID 27 (R): CA 53.755 53.755 54.561 -0.806 RESID 27 (R): CB 32.609 32.609 32.191 0.418 RESID 27 (R): H 7.601 7.601 8.297 -0.696 RESID 28 (C): N 121.233 121.233 118.313 2.920 RESID 28 (C): HA 4.372 4.372 4.367 0.005 RESID 28 (C): CA 59.667 59.667 59.935 -0.268 RESID 28 (C): CB 27.708 27.708 28.733 -1.025 RESID 28 (C): H 8.541 8.541 8.821 -0.280 RESID 29 (L): N 124.858 124.858 125.243 -0.385 RESID 29 (L): HA 4.244 4.244 4.186 0.058 RESID 29 (L): CA 58.820 58.820 58.457 0.363 RESID 29 (L): CB 41.126 41.126 42.234 -1.108 RESID 29 (L): H 8.727 8.727 8.340 0.387 RESID 30 (I): N 113.730 113.730 119.116 -5.386 RESID 30 (I): HA 4.280 4.280 3.770 0.510 RESID 30 (I): CA 63.425 63.425 64.539 -1.114 RESID 30 (I): CB 38.230 38.230 38.038 0.193 RESID 30 (I): H 8.965 8.965 8.715 0.250 RESID 31 (D): N 123.420 123.420 120.300 3.120 RESID 31 (D): HA 4.398 4.398 4.701 -0.303 RESID 31 (D): CA 57.632 57.632 57.548 0.084 RESID 31 (D): CB 40.161 40.161 40.888 -0.727 RESID 31 (D): H 8.086 8.086 7.787 0.299 RESID 32 (Y): N 116.041 116.041 118.189 -2.148 RESID 32 (Y): HA 4.141 4.141 4.305 -0.164 RESID 32 (Y): CA 61.150 61.150 61.206 -0.056 RESID 32 (Y): CB 36.828 36.828 38.332 -1.504 RESID 32 (Y): H 8.007 8.007 7.869 0.138 RESID 33 (V): N 119.618 119.618 117.576 2.042 RESID 33 (V): HA 4.027 4.027 3.778 0.249 RESID 33 (V): CA 64.307 64.307 66.024 -1.717 RESID 33 (V): CB 33.005 33.005 31.802 1.203 RESID 33 (V): H 7.584 7.584 7.869 -0.285 RESID 34 (V): N 117.527 117.527 119.542 -2.015 RESID 34 (V): HA 3.197 3.197 3.511 -0.314 RESID 34 (V): CA 67.025 67.025 66.985 0.040 RESID 34 (V): CB 31.977 31.977 31.245 0.732 RESID 34 (V): H 8.127 8.127 8.167 -0.040 RESID 35 (S): N 110.295 110.295 115.691 -5.396 RESID 35 (S): HA 4.202 4.202 4.332 -0.130 RESID 35 (S): CA 64.005 64.005 63.503 0.502 RESID 35 (S): CB 60.590 60.590 61.379 -0.789 RESID 35 (S): H 7.718 7.718 8.269 -0.551 RESID 36 (P): HA 4.292 4.292 4.331 -0.039 RESID 36 (P): CA 65.311 65.311 65.468 -0.157 RESID 36 (P): CB 30.416 30.416 31.526 -1.110 RESID 37 (L): N 117.720 117.720 118.677 -0.957 RESID 37 (L): HA 3.907 3.907 4.110 -0.203 RESID 37 (L): CA 57.736 57.736 57.565 0.171 RESID 37 (L): CB 41.692 41.692 41.639 0.053 RESID 37 (L): H 6.761 6.761 7.370 -0.609 RESID 38 (L): N 121.961 121.961 119.688 2.273 RESID 38 (L): HA 4.020 4.020 4.013 0.007 RESID 38 (L): CA 57.149 57.149 57.758 -0.609 RESID 38 (L): CB 42.207 42.207 42.166 0.041 RESID 38 (L): H 8.318 8.318 8.507 -0.189 RESID 39 (K): N 115.820 115.820 115.238 0.582 RESID 39 (K): HA 4.432 4.432 4.248 0.184 RESID 39 (K): CA 55.708 55.708 56.833 -1.125 RESID 39 (K): CB 32.728 32.728 32.699 0.029 RESID 39 (K): H 6.960 6.960 7.735 -0.775 RESID 40 (S): N 117.398 117.398 117.325 0.073 RESID 40 (S): HA 4.702 4.702 4.496 0.206 RESID 40 (S): CA 58.644 58.644 57.839 0.805 RESID 40 (S): CB 65.644 65.644 64.842 0.802 RESID 40 (S): H 7.501 7.501 7.654 -0.153 RESID 41 (K): N 114.948 114.948 119.380 -4.432 RESID 41 (K): HA 4.421 4.421 4.144 0.277 RESID 41 (K): CA 56.001 56.001 57.740 -1.739 RESID 41 (K): CB 32.160 32.160 32.700 -0.540 RESID 41 (K): H 9.057 9.057 8.506 0.551 RESID 42 (V): N 121.283 121.283 114.301 6.982 RESID 42 (V): HA 4.293 4.293 4.114 0.179 RESID 42 (V): CA 62.265 62.265 62.554 -0.289 RESID 42 (V): CB 31.859 31.859 32.527 -0.668 RESID 42 (V): H 7.920 7.920 7.355 0.565 RESID 43 (N): N 122.386 122.386 121.826 0.560 RESID 43 (N): HA 4.881 4.881 4.673 0.208 RESID 43 (N): CA 54.629 54.629 54.965 -0.336 RESID 43 (N): CB 38.734 38.734 40.339 -1.605 RESID 43 (N): H 8.334 8.334 8.870 -0.536 RESID 44 (N): N 117.830 117.830 116.534 1.296 RESID 44 (N): HA 4.968 4.968 4.981 -0.013 RESID 44 (N): CA 52.541 52.541 52.635 -0.094 RESID 44 (N): CB 40.729 40.729 42.143 -1.414 RESID 44 (N): H 8.420 8.420 8.563 -0.143 RESID 45 (I): N 121.083 121.083 120.441 0.642 RESID 45 (I): HA 4.419 4.419 4.737 -0.318 RESID 45 (I): CA 60.335 60.335 58.726 1.609 RESID 45 (I): CB 40.300 40.300 37.186 3.114 RESID 45 (I): H 8.617 8.617 8.902 -0.285 RESID 46 (F): N 126.956 126.956 127.536 -0.580 RESID 46 (F): HA 5.383 5.383 5.494 -0.111 RESID 46 (F): CA 55.166 55.166 56.079 -0.913 RESID 46 (F): CB 40.822 40.822 40.887 -0.065 RESID 46 (F): H 9.487 9.487 9.610 -0.123 RESID 47 (I): N 121.877 121.877 125.768 -3.891 RESID 47 (I): HA 4.689 4.689 4.780 -0.091 RESID 47 (I): CA 60.513 60.513 60.193 0.320 RESID 47 (I): CB 39.388 39.388 39.520 -0.132 RESID 47 (I): H 9.123 9.123 9.215 -0.092 RESID 48 (A): N 130.572 130.572 131.807 -1.235 RESID 48 (A): HA 5.133 5.133 4.970 0.163 RESID 48 (A): CA 50.586 50.586 50.860 -0.274 RESID 48 (A): CB 19.697 19.697 20.429 -0.732 RESID 48 (A): H 8.909 8.909 8.832 0.077 RESID 49 (T): N 112.361 112.361 114.629 -2.268 RESID 49 (T): HA 4.351 4.351 5.191 -0.841 RESID 49 (T): CA 60.038 60.038 59.883 0.155 RESID 49 (T): CB 70.350 70.350 72.097 -1.747 RESID 49 (T): H 8.479 8.479 8.699 -0.220 RESID 50 (S): N 117.929 117.929 116.950 0.979 RESID 50 (S): HA 5.504 5.504 5.569 -0.065 RESID 50 (S): CA 57.173 57.173 54.391 2.782 RESID 50 (S): CB 66.004 66.004 64.460 1.544 RESID 50 (S): H 8.224 8.224 8.019 0.205 RESID 51 (P): HA 4.448 4.448 4.364 0.084 RESID 51 (P): CA 64.248 64.248 64.416 -0.168 RESID 51 (P): CB 31.454 31.454 31.976 -0.522 RESID 52 (N): N 111.328 111.328 114.343 -3.015 RESID 52 (N): HA 4.715 4.715 4.766 -0.051 RESID 52 (N): CA 53.674 53.674 53.958 -0.284 RESID 52 (N): CB 39.388 39.388 39.106 0.282 RESID 52 (N): H 8.126 8.126 8.483 -0.357 RESID 53 (T): N 111.069 111.069 112.073 -1.004 RESID 53 (T): HA 4.785 4.785 4.766 0.019 RESID 53 (T): CA 58.435 58.435 59.556 -1.121 RESID 53 (T): CB 69.350 69.350 69.274 0.076 RESID 53 (T): H 8.015 8.015 7.772 0.243 RESID 54 (P): HA 4.504 4.504 4.963 -0.459 RESID 54 (P): CA 65.108 65.108 62.299 2.809 RESID 54 (P): CB 31.351 31.351 31.913 -0.562 RESID 55 (K): N 123.727 123.727 121.215 2.512 RESID 55 (K): HA 4.165 4.165 4.436 -0.271 RESID 55 (K): CA 58.635 58.635 57.629 1.006 RESID 55 (K): CB 30.000 30.000 33.586 -3.586 RESID 55 (K): H 10.670 10.670 7.984 2.686 RESID 56 (T): N 125.333 125.333 118.850 6.483 RESID 56 (T): HA 3.891 3.891 4.129 -0.238 RESID 56 (T): CA 68.413 68.413 66.732 1.681 RESID 56 (T): CB 67.546 67.546 68.580 -1.034 RESID 56 (T): H 9.850 9.850 8.158 1.692 RESID 57 (K): N 121.681 121.681 121.287 0.394 RESID 57 (K): HA 3.710 3.710 3.973 -0.263 RESID 57 (K): CA 60.784 60.784 60.087 0.697 RESID 57 (K): CB 31.427 31.427 32.162 -0.735 RESID 57 (K): H 7.489 7.489 7.988 -0.499 RESID 58 (E): N 116.752 116.752 118.065 -1.313 RESID 58 (E): HA 3.992 3.992 4.033 -0.041 RESID 58 (E): CA 59.122 59.122 59.298 -0.176 RESID 58 (E): CB 29.750 29.750 28.519 1.231 RESID 58 (E): H 7.508 7.508 8.346 -0.838 RESID 59 (Y): N 120.756 120.756 121.709 -0.953 RESID 59 (Y): HA 4.283 4.283 4.199 0.084 RESID 59 (Y): CA 61.114 61.114 61.617 -0.503 RESID 59 (Y): CB 38.810 38.810 38.938 -0.128 RESID 59 (Y): H 8.565 8.565 8.010 0.555 RESID 60 (I): N 119.251 119.251 119.408 -0.157 RESID 60 (I): HA 3.516 3.516 3.338 0.178 RESID 60 (I): CA 63.139 63.139 65.998 -2.859 RESID 60 (I): CB 35.996 35.996 37.808 -1.812 RESID 60 (I): H 8.588 8.588 8.712 -0.124 RESID 61 (N): N 115.246 115.246 117.714 -2.468 RESID 61 (N): HA 4.425 4.425 4.411 0.014 RESID 61 (N): CA 54.931 54.931 56.161 -1.230 RESID 61 (N): CB 38.275 38.275 38.443 -0.168 RESID 61 (N): H 7.901 7.901 8.415 -0.514 RESID 62 (S): N 112.103 112.103 115.282 -3.179 RESID 62 (S): HA 4.418 4.418 4.185 0.233 RESID 62 (S): CA 59.613 59.613 61.604 -1.991 RESID 62 (S): CB 63.530 63.530 63.141 0.389 RESID 62 (S): H 7.519 7.519 7.394 0.125 RESID 63 (A): N 123.469 123.469 124.558 -1.089 RESID 63 (A): HA 3.896 3.896 3.802 0.094 RESID 63 (A): CA 54.030 54.030 54.066 -0.036 RESID 63 (A): CB 18.255 18.255 18.055 0.200 RESID 63 (A): H 8.785 8.785 7.770 1.015 RESID 64 (Y): N 113.136 113.136 114.110 -0.974 RESID 64 (Y): HA 4.832 4.832 4.839 -0.007 RESID 64 (Y): CA 57.011 57.011 55.760 1.251 RESID 64 (Y): CB 36.310 36.310 36.861 -0.551 RESID 64 (Y): H 7.741 7.741 7.761 -0.020 RESID 65 (K): N 119.743 119.743 120.128 -0.385 RESID 65 (K): HA 4.075 4.075 4.258 -0.183 RESID 65 (K): CA 58.575 58.575 58.536 0.039 RESID 65 (K): CB 31.809 31.809 31.929 -0.120 RESID 65 (K): H 6.710 6.710 7.420 -0.710 RESID 66 (D): N 116.236 116.236 115.588 0.648 RESID 66 (D): HA 4.518 4.518 4.493 0.025 RESID 66 (D): CA 54.885 54.885 53.264 1.621 RESID 66 (D): CB 40.148 40.148 40.198 -0.050 RESID 66 (D): H 8.464 8.464 8.175 0.289 RESID 67 (Y): N 120.165 120.165 118.275 1.890 RESID 67 (Y): HA 4.556 4.556 4.322 0.234 RESID 67 (Y): CA 57.157 57.157 58.169 -1.012 RESID 67 (Y): CB 37.435 37.435 38.278 -0.843 RESID 67 (Y): H 7.772 7.772 7.738 0.034 RESID 68 (K): HA 4.215 4.215 4.250 -0.035 RESID 68 (K): CA 57.142 57.142 57.103 0.039 RESID 68 (K): CB 31.845 31.845 32.344 -0.499 RESID 68 (K): H 8.189 8.189 8.773 -0.584 RESID 69 (N): N 113.782 113.782 116.434 -2.652 RESID 69 (N): HA 4.570 4.570 4.752 -0.182 RESID 69 (N): CA 52.516 52.516 53.065 -0.549 RESID 69 (N): CB 36.781 36.781 38.808 -2.027 RESID 69 (N): H 8.694 8.694 8.295 0.399 RESID 70 (I): N 119.594 119.594 121.274 -1.680 RESID 70 (I): HA 4.926 4.926 4.690 0.236 RESID 70 (I): CA 60.076 60.076 60.436 -0.360 RESID 70 (I): CB 38.398 38.398 39.362 -0.964 RESID 70 (I): H 7.065 7.065 7.533 -0.468 RESID 71 (V): N 128.247 128.247 127.406 0.841 RESID 71 (V): HA 4.129 4.129 3.959 0.170 RESID 71 (V): CA 60.411 60.411 60.348 0.063 RESID 71 (V): CB 35.334 35.334 35.812 -0.478 RESID 71 (V): H 8.254 8.254 8.833 -0.579 RESID 72 (V): N 126.351 126.351 127.001 -0.650 RESID 72 (V): HA 4.757 4.757 4.549 0.208 RESID 72 (V): CA 61.504 61.504 60.431 1.073 RESID 72 (V): CB 32.003 32.003 32.648 -0.645 RESID 72 (V): H 8.400 8.400 8.136 0.264 RESID 73 (I): N 125.755 125.755 124.627 1.128 RESID 73 (I): HA 4.300 4.300 4.626 -0.326 RESID 73 (I): CA 59.410 59.410 59.224 0.186 RESID 73 (I): CB 41.035 41.035 41.415 -0.380 RESID 73 (I): H 8.918 8.918 9.090 -0.172 RESID 74 (D): N 122.997 122.997 123.238 -0.241 RESID 74 (D): HA 4.940 4.940 5.492 -0.552 RESID 74 (D): CA 53.782 53.782 53.412 0.370 RESID 74 (D): CB 42.226 42.226 43.207 -0.981 RESID 74 (D): H 8.118 8.118 8.366 -0.248 RESID 75 (T): N 114.040 114.040 118.389 -4.349 RESID 75 (T): HA 4.825 4.825 4.631 0.194 RESID 75 (T): CA 59.764 59.764 60.515 -0.751 RESID 75 (T): CB 71.822 71.822 70.415 1.407 RESID 75 (T): H 8.584 8.584 8.829 -0.245 RESID 76 (S): N 115.619 115.619 118.569 -2.950 RESID 76 (S): HA 4.285 4.285 4.351 -0.066 RESID 76 (S): CA 60.943 60.943 60.578 0.365 RESID 76 (S): CB 62.652 62.652 62.756 -0.104 RESID 76 (S): H 10.293 10.293 8.835 1.458 RESID 77 (G): N 111.069 111.069 110.810 0.259 RESID 77 (G): CA 47.014 47.014 47.227 -0.213 RESID 77 (G): H 8.437 8.437 8.391 0.046 RESID 78 (K): N 120.110 120.110 122.945 -2.835 RESID 78 (K): HA 4.084 4.084 4.103 -0.019 RESID 78 (K): CA 57.171 57.171 57.645 -0.474 RESID 78 (K): CB 32.535 32.535 32.606 -0.071 RESID 78 (K): H 8.821 8.821 8.004 0.817 RESID 79 (G): N 105.830 105.830 106.874 -1.044 RESID 79 (G): CA 44.618 44.618 44.199 0.419 RESID 79 (G): H 7.314 7.314 8.474 -1.160 RESID 80 (Y): HA 4.088 4.088 4.094 -0.006 RESID 80 (Y): CA 62.555 62.555 62.207 0.348 RESID 80 (Y): CB 38.501 38.501 38.476 0.025 RESID 80 (Y): H 8.804 8.804 8.961 -0.157 RESID 81 (I): N 117.442 117.442 114.017 3.425 RESID 81 (I): HA 3.616 3.616 3.627 -0.011 RESID 81 (I): CA 62.719 62.719 64.468 -1.748 RESID 81 (I): CB 36.908 36.908 37.425 -0.517 RESID 81 (I): H 8.205 8.205 8.146 0.059 RESID 82 (E): N 121.402 121.402 121.375 0.027 RESID 82 (E): HA 3.909 3.909 3.896 0.013 RESID 82 (E): CA 60.528 60.528 59.705 0.823 RESID 82 (E): CB 28.496 28.496 28.823 -0.327 RESID 82 (E): H 8.804 8.804 8.034 0.770 RESID 83 (D): N 120.627 120.627 120.984 -0.357 RESID 83 (D): HA 4.425 4.425 4.367 0.058 RESID 83 (D): CA 57.025 57.025 57.097 -0.072 RESID 83 (D): CB 39.565 39.565 41.129 -1.564 RESID 83 (D): H 8.672 8.672 8.209 0.463 RESID 84 (L): N 122.103 122.103 120.658 1.445 RESID 84 (L): HA 3.726 3.726 3.955 -0.229 RESID 84 (L): CA 58.644 58.644 58.102 0.541 RESID 84 (L): CB 41.418 41.418 40.897 0.521 RESID 84 (L): H 8.355 8.355 8.000 0.355 RESID 85 (N): N 116.365 116.365 117.670 -1.305 RESID 85 (N): HA 4.441 4.441 4.334 0.107 RESID 85 (N): CA 55.933 55.933 57.060 -1.127 RESID 85 (N): CB 38.236 38.236 38.286 -0.050 RESID 85 (N): H 8.225 8.225 8.498 -0.273 RESID 86 (E): N 118.561 118.561 121.594 -3.033 RESID 86 (E): HA 4.211 4.211 4.168 0.043 RESID 86 (E): CA 58.403 58.403 59.130 -0.727 RESID 86 (E): CB 30.150 30.150 29.377 0.773 RESID 86 (E): H 7.788 7.788 8.100 -0.312 RESID 87 (C): N 115.977 115.977 118.811 -2.834 RESID 87 (C): HA 4.534 4.534 4.099 0.435 RESID 87 (C): CA 60.840 60.840 64.985 -4.145 RESID 87 (C): CB 29.156 29.156 27.886 1.270 RESID 87 (C): H 7.906 7.906 8.564 -0.658 RESID 88 (I): N 117.140 117.140 117.958 -0.818 RESID 88 (I): HA 3.651 3.651 4.398 -0.747 RESID 88 (I): CA 65.618 65.618 64.592 1.026 RESID 88 (I): CB 38.409 38.409 37.284 1.125 RESID 88 (I): H 7.439 7.439 8.741 -1.302 RESID 89 (G): N 103.966 103.966 108.382 -4.416 RESID 89 (G): CA 45.438 45.438 46.635 -1.197 RESID 89 (G): H 8.076 8.076 8.019 0.057 RESID 90 (Y): N 117.134 117.134 122.466 -5.332 RESID 90 (Y): HA 3.754 3.754 4.131 -0.377 RESID 90 (Y): CA 58.747 58.747 60.902 -2.155 RESID 90 (Y): CB 36.461 36.461 39.017 -2.556 RESID 90 (Y): H 7.435 7.435 7.700 -0.265 RESID 91 (F): N 117.317 117.317 116.706 0.611 RESID 91 (F): HA 4.509 4.509 4.068 0.441 RESID 91 (F): CA 56.909 56.909 58.436 -1.527 RESID 91 (F): CB 42.589 42.589 39.907 2.682 RESID 91 (F): H 7.426 7.426 8.077 -0.651 RESID 92 (S): HA 4.602 4.602 4.484 0.118 RESID 92 (S): H 8.646 8.646 8.561 0.085 RESID 93 (E): N 121.680 121.680 120.081 1.599 RESID 93 (E): HA 4.887 4.887 4.699 0.188 RESID 93 (E): CA 53.750 53.750 53.284 0.466 RESID 93 (E): CB 31.179 31.179 32.105 -0.926 RESID 93 (E): H 8.049 8.049 7.857 0.192 RESID 94 (P): HA 4.845 4.845 4.498 0.347 RESID 94 (P): CA 64.039 64.039 63.331 0.708 RESID 94 (P): CB 31.436 31.436 32.125 -0.689 RESID 95 (F): N 121.556 121.556 118.936 2.620 RESID 95 (F): HA 5.059 5.059 5.199 -0.140 RESID 95 (F): CA 54.374 54.374 55.407 -1.033 RESID 95 (F): CB 42.574 42.574 41.942 0.632 RESID 95 (F): H 8.671 8.671 8.424 0.247 RESID 96 (L): N 121.432 121.432 122.078 -0.646 RESID 96 (L): HA 4.588 4.588 4.949 -0.361 RESID 96 (L): CA 53.868 53.868 53.509 0.359 RESID 96 (L): CB 44.598 44.598 43.649 0.949 RESID 96 (L): H 8.198 8.198 9.072 -0.874 RESID 97 (V): N 126.078 126.078 126.633 -0.555 RESID 97 (V): HA 5.086 5.086 4.634 0.452 RESID 97 (V): CA 61.380 61.380 61.548 -0.168 RESID 97 (V): CB 33.388 33.388 33.740 -0.352 RESID 97 (V): H 9.421 9.421 9.141 0.280 RESID 98 (V): N 123.693 123.693 121.847 1.846 RESID 98 (V): HA 4.919 4.919 4.743 0.176 RESID 98 (V): CA 59.293 59.293 58.904 0.389 RESID 98 (V): CB 35.492 35.492 34.861 0.631 RESID 98 (V): H 9.114 9.114 8.006 1.108 RESID 99 (S): N 118.500 118.500 115.625 2.875 RESID 99 (S): HA 4.687 4.687 4.655 0.032 RESID 99 (S): CA 58.438 58.438 57.858 0.580 RESID 99 (S): CB 63.916 63.916 63.886 0.030 RESID 99 (S): H 7.687 7.687 8.794 -1.107 RESID 100 (S): N 111.974 111.974 117.568 -5.594 RESID 100 (S): HA 4.049 4.049 4.492 -0.443 RESID 100 (S): CA 58.854 58.854 59.915 -1.061 RESID 100 (S): CB 64.005 64.005 64.041 -0.036 RESID 100 (S): H 7.671 7.671 9.011 -1.340 RESID 101 (D): N 115.977 115.977 119.173 -3.196 RESID 101 (D): HA 4.604 4.604 4.892 -0.288 RESID 101 (D): CA 51.985 51.985 52.779 -0.794 RESID 101 (D): CB 40.731 40.731 41.081 -0.350 RESID 101 (D): H 7.666 7.666 7.750 -0.084 RESID 102 (L): N 117.011 117.011 117.495 -0.484 RESID 102 (L): HA 4.529 4.529 4.627 -0.098 RESID 102 (L): CA 54.199 54.199 54.688 -0.489 RESID 102 (L): CB 44.314 44.314 43.236 1.078 RESID 102 (L): H 6.296 6.296 7.220 -0.924 RESID 103 (I): HA 4.290 4.290 4.377 -0.087 RESID 103 (I): H 8.495 8.495 7.945 0.550 RESID 104 (N): HA 4.712 4.712 4.780 -0.068 RESID 104 (N): CA 53.430 53.430 53.369 0.061 RESID 104 (N): CB 38.660 38.660 38.730 -0.070 RESID 104 (N): H 8.043 8.043 8.426 -0.383 RESID 105 (L): HA 5.089 5.089 4.082 1.007 RESID 105 (L): CA 53.310 53.310 56.072 -2.762 RESID 105 (L): CB 46.215 46.215 40.587 5.628 RESID 105 (L): H 8.469 8.469 8.750 -0.281 RESID 106 (K): HA 4.286 4.286 4.483 -0.197 RESID 106 (K): CA 56.840 56.840 56.719 0.121 RESID 106 (K): CB 32.830 32.830 32.469 0.361 RESID 106 (K): H 9.287 9.287 8.470 0.817 RESID 107 (S): N 118.638 118.638 114.956 3.682 RESID 107 (S): HA 3.986 3.986 4.092 -0.106 RESID 107 (S): CA 58.570 58.570 61.774 -3.204 RESID 107 (S): H 8.600 8.600 8.415 0.185 RESID 108 (K): N 118.990 118.990 119.934 -0.944 RESID 108 (K): HA 3.960 3.960 4.216 -0.256 RESID 108 (K): CA 59.433 59.433 58.424 1.009 RESID 108 (K): CB 31.959 31.959 32.093 -0.134 RESID 108 (K): H 6.275 6.275 8.086 -1.811 RESID 109 (I): N 118.431 118.431 121.090 -2.659 RESID 109 (I): HA 3.862 3.862 3.843 0.019 RESID 109 (I): CA 62.903 62.903 62.486 0.417 RESID 109 (I): CB 37.931 37.931 36.960 0.971 RESID 109 (I): H 6.857 6.857 7.469 -0.612 RESID 110 (I): N 119.852 119.852 120.702 -0.850 RESID 110 (I): HA 3.385 3.385 3.467 -0.082 RESID 110 (I): CA 64.875 64.875 66.267 -1.392 RESID 110 (I): CB 37.204 37.204 37.330 -0.126 RESID 110 (I): H 7.420 7.420 7.663 -0.243 RESID 111 (N): N 117.216 117.216 117.993 -0.777 RESID 111 (N): HA 4.191 4.191 4.490 -0.299 RESID 111 (N): CA 55.677 55.677 56.527 -0.850 RESID 111 (N): CB 36.734 36.734 38.227 -1.493 RESID 111 (N): H 8.428 8.428 7.787 0.641 RESID 112 (S): N 114.401 114.401 117.096 -2.695 RESID 112 (S): HA 4.319 4.319 4.312 0.007 RESID 112 (S): CA 61.571 61.571 61.806 -0.235 RESID 112 (S): CB 62.604 62.604 62.773 -0.169 RESID 112 (S): H 7.696 7.696 7.927 -0.231 RESID 113 (I): N 125.705 125.705 122.757 2.948 RESID 113 (I): HA 3.560 3.560 3.904 -0.344 RESID 113 (I): CA 65.327 65.327 63.934 1.393 RESID 113 (I): CB 38.280 38.280 36.710 1.570 RESID 113 (I): H 7.871 7.871 8.667 -0.796 RESID 114 (V): N 119.594 119.594 121.366 -1.772 RESID 114 (V): HA 3.245 3.245 3.840 -0.595 RESID 114 (V): CA 67.082 67.082 66.826 0.256 RESID 114 (V): CB 32.242 32.242 30.853 1.389 RESID 114 (V): H 7.965 7.965 8.001 -0.036 RESID 115 (D): N 115.590 115.590 120.821 -5.231 RESID 115 (D): HA 4.492 4.492 4.442 0.050 RESID 115 (D): CA 56.956 56.956 57.677 -0.721 RESID 115 (D): CB 39.678 39.678 40.588 -0.910 RESID 115 (D): H 8.170 8.170 8.176 -0.006 RESID 116 (Y): N 122.848 122.848 122.261 0.587 RESID 116 (Y): HA 4.138 4.138 4.226 -0.088 RESID 116 (Y): CA 61.345 61.345 61.801 -0.456 RESID 116 (Y): CB 38.351 38.351 38.744 -0.393 RESID 116 (Y): H 8.421 8.421 8.446 -0.025 RESID 117 (F): N 118.351 118.351 121.000 -2.649 RESID 117 (F): HA 3.801 3.801 4.055 -0.254 RESID 117 (F): CA 62.315 62.315 61.802 0.513 RESID 117 (F): CB 38.226 38.226 38.856 -0.630 RESID 117 (F): H 8.552 8.552 8.991 -0.439 RESID 118 (Y): N 114.815 114.815 118.365 -3.550 RESID 118 (Y): HA 4.041 4.041 3.876 0.165 RESID 118 (Y): CA 61.353 61.353 62.720 -1.367 RESID 118 (Y): CB 36.770 36.770 37.759 -0.989 RESID 118 (Y): H 7.819 7.819 8.710 -0.891 RESID 119 (C): N 120.627 120.627 118.788 1.839 RESID 119 (C): HA 4.094 4.094 3.990 0.104 RESID 119 (C): CA 62.453 62.453 64.593 -2.140 RESID 119 (C): CB 25.998 25.998 26.878 -0.880 RESID 119 (C): H 8.122 8.122 7.950 0.172 RESID 120 (I): N 119.206 119.206 120.474 -1.268 RESID 120 (I): HA 3.726 3.726 3.455 0.271 RESID 120 (I): CA 63.327 63.327 65.238 -1.911 RESID 120 (I): CB 36.492 36.492 37.193 -0.701 RESID 120 (I): H 8.171 8.171 7.937 0.234 RESID 121 (K): N 121.531 121.531 120.288 1.243 RESID 121 (K): HA 3.726 3.726 3.956 -0.230 RESID 121 (K): CA 56.852 56.852 58.499 -1.647 RESID 121 (K): CB 31.927 31.927 31.387 0.540 RESID 121 (K): H 7.938 7.938 7.938 0.000 RESID 122 (A): N 117.855 117.855 121.216 -3.361 RESID 122 (A): HA 4.048 4.048 4.076 -0.028 RESID 122 (A): CA 53.574 53.574 54.783 -1.209 RESID 122 (A): CB 18.026 18.026 18.496 -0.470 RESID 122 (A): H 7.170 7.170 8.002 -0.832 RESID 123 (K): N 116.107 116.107 116.465 -0.358 RESID 123 (K): HA 4.231 4.231 4.216 0.015 RESID 123 (K): CA 57.413 57.413 57.770 -0.357 RESID 123 (K): CB 33.662 33.662 33.573 0.089 RESID 123 (K): H 7.107 7.107 7.608 -0.501 RESID 124 (T): N 113.283 113.283 116.680 -3.397 RESID 124 (T): HA 4.622 4.622 4.773 -0.151 RESID 124 (T): CA 57.443 57.443 59.530 -2.087 RESID 124 (T): CB 69.312 69.312 69.436 -0.124 RESID 124 (T): H 8.475 8.475 7.970 0.505 RESID 125 (P): HA 4.612 4.612 4.286 0.326 RESID 125 (P): CA 64.175 64.175 64.935 -0.760 RESID 125 (P): CB 31.958 31.958 32.044 -0.086 RESID 126 (D): N 115.073 115.073 116.287 -1.214 RESID 126 (D): HA 4.401 4.401 4.394 0.007 RESID 126 (D): CA 53.385 53.385 55.700 -2.315 RESID 126 (D): CB 39.485 39.485 40.669 -1.184 RESID 126 (D): H 8.228 8.228 8.440 -0.212 RESID 127 (V): N 120.369 120.369 119.961 0.408 RESID 127 (V): HA 3.456 3.456 3.749 -0.293 RESID 127 (V): CA 64.922 64.922 63.691 1.230 RESID 127 (V): CB 31.670 31.670 31.669 0.001 RESID 127 (V): H 7.533 7.533 7.370 0.163 RESID 128 (E): N 124.563 124.563 125.787 -1.224 RESID 128 (E): HA 4.396 4.396 4.761 -0.365 RESID 128 (E): CA 55.677 55.677 55.480 0.197 RESID 128 (E): CB 33.491 33.491 31.205 2.286 RESID 128 (E): H 8.394 8.394 8.336 0.058 RESID 129 (A): N 120.240 120.240 120.660 -0.420 RESID 129 (A): HA 4.746 4.746 5.262 -0.516 RESID 129 (A): CA 50.489 50.489 50.890 -0.401 RESID 129 (A): CB 22.559 22.559 22.755 -0.196 RESID 129 (A): H 8.072 8.072 7.849 0.223 RESID 130 (L): N 121.224 121.224 121.992 -0.768 RESID 130 (L): HA 5.239 5.239 5.086 0.153 RESID 130 (L): CA 52.689 52.689 54.323 -1.634 RESID 130 (L): CB 49.147 49.147 47.525 1.622 RESID 130 (L): H 9.174 9.174 8.715 0.459 RESID 131 (A): N 130.500 130.500 127.027 3.473 RESID 131 (A): HA 4.968 4.968 4.852 0.116 RESID 131 (A): CA 50.489 50.489 50.617 -0.128 RESID 131 (A): CB 20.076 20.076 22.190 -2.114 RESID 131 (A): H 9.010 9.010 9.104 -0.094 RESID 132 (V): N 122.575 122.575 123.543 -0.968 RESID 132 (V): HA 4.719 4.719 4.889 -0.170 RESID 132 (V): CA 61.996 61.996 61.000 0.996 RESID 132 (V): CB 31.226 31.226 32.799 -1.573 RESID 132 (V): H 7.451 7.451 8.397 -0.946 RESID 133 (M): N 127.214 127.214 125.077 2.137 RESID 133 (M): HA 5.283 5.283 5.048 0.235 RESID 133 (M): CA 53.187 53.187 54.528 -1.341 RESID 133 (M): CB 37.536 37.536 36.919 0.617 RESID 133 (M): H 9.226 9.226 9.239 -0.013 RESID 134 (I): N 119.296 119.296 113.785 5.511 RESID 134 (I): HA 5.301 5.301 4.922 0.379 RESID 134 (I): CA 57.053 57.053 57.557 -0.504 RESID 134 (I): CB 41.972 41.972 40.302 1.670 RESID 134 (I): H 9.242 9.242 8.646 0.596 RESID 135 (P): HA 4.615 4.615 4.497 0.118 RESID 135 (P): CA 63.400 63.400 63.177 0.223 RESID 135 (P): CB 32.401 32.401 32.069 0.332 RESID 136 (K): N 123.856 123.856 123.711 0.145 RESID 136 (K): HA 3.872 3.872 3.954 -0.082 RESID 136 (K): CA 59.501 59.501 58.795 0.706 RESID 136 (K): CB 32.343 32.343 31.858 0.485 RESID 136 (K): H 8.483 8.483 8.617 -0.134 RESID 137 (E): N 116.091 116.091 117.605 -1.514 RESID 137 (E): HA 4.091 4.091 4.128 -0.037 RESID 137 (E): CA 58.346 58.346 58.406 -0.060 RESID 137 (E): CB 28.428 28.428 29.592 -1.164 RESID 137 (E): H 9.133 9.133 8.328 0.805 RESID 138 (K): N 116.786 116.786 116.239 0.547 RESID 138 (K): HA 4.228 4.228 4.194 0.034 RESID 138 (K): CA 54.977 54.977 56.856 -1.879 RESID 138 (K): CB 32.702 32.702 32.942 -0.240 RESID 138 (K): H 7.774 7.774 7.554 0.220 RESID 139 (Y): N 122.480 122.480 124.184 -1.704 RESID 139 (Y): HA 4.613 4.613 4.514 0.099 RESID 139 (Y): CA 55.646 55.646 55.465 0.181 RESID 139 (Y): CB 40.911 40.911 38.450 2.461 RESID 139 (Y): H 7.655 7.655 7.527 0.128 RESID 140 (P): HA 4.251 4.251 4.358 -0.107 RESID 140 (P): CA 63.487 63.487 63.379 0.108 RESID 140 (P): CB 31.343 31.343 32.180 -0.837 RESID 141 (N): N 116.401 116.401 121.448 -5.047 RESID 141 (N): HA 4.789 4.789 4.594 0.195 RESID 141 (N): CA 51.804 51.804 53.460 -1.656 RESID 141 (N): CB 38.580 38.580 38.258 0.322 RESID 141 (N): H 7.696 7.696 8.581 -0.885 RESID 142 (P): HA 4.425 4.425 4.429 -0.004 RESID 142 (P): CA 63.300 63.300 63.892 -0.592 RESID 142 (P): CB 31.635 31.635 32.131 -0.496 RESID 143 (S): H 8.316 8.316 8.087 0.229 RESID 145 (D): HA 4.620 4.620 4.302 0.318 RESID 145 (D): CA 54.520 54.520 56.657 -2.138 RESID 145 (D): CB 40.700 40.700 40.867 -0.167 RESID 145 (D): H 8.356 8.356 8.562 -0.206 RESID 146 (F): HA 4.624 4.624 4.577 0.047 RESID 146 (F): CA 58.250 58.250 57.594 0.656 RESID 146 (F): H 8.446 8.446 7.820 0.626 RESID 147 (N): HA 4.710 4.710 4.497 0.213 RESID 147 (N): CA 53.430 53.430 53.893 -0.463 RESID 147 (N): CB 38.660 38.660 39.118 -0.458 RESID 147 (N): H 8.396 8.396 8.777 -0.381 RESID 148 (G): CA 45.355 45.355 44.631 0.724 RESID 148 (G): H 9.112 9.112 8.236 0.876 RESID 149 (L): N 121.919 121.919 118.223 3.696 RESID 149 (L): HA 4.948 4.948 4.765 0.183 RESID 149 (L): CA 53.188 53.188 53.816 -0.629 RESID 149 (L): CB 45.563 45.563 44.547 1.016 RESID 149 (L): H 7.665 7.665 7.917 -0.252 RESID 150 (V): N 121.919 121.919 116.295 5.624 RESID 150 (V): HA 4.591 4.591 4.545 0.046 RESID 150 (V): CA 58.216 58.216 58.678 -0.462 RESID 150 (V): CB 34.491 34.491 33.617 0.874 RESID 150 (V): H 9.516 9.516 8.471 1.045 RESID 151 (P): HA 4.769 4.769 4.584 0.185 RESID 151 (P): CA 63.308 63.308 62.542 0.766 RESID 151 (P): CB 31.701 31.701 32.793 -1.092 RESID 152 (A): N 123.469 123.469 123.113 0.356 RESID 152 (A): HA 4.302 4.302 4.653 -0.351 RESID 152 (A): CA 52.261 52.261 52.093 0.169 RESID 152 (A): CB 20.082 20.082 21.671 -1.589 RESID 152 (A): H 8.450 8.450 8.247 0.203 RESID 153 (G): N 102.053 102.053 107.171 -5.118 RESID 153 (G): CA 45.349 45.349 43.456 1.893 RESID 153 (G): H 8.112 8.112 7.725 0.387 RESID 154 (I): N 116.269 116.269 116.058 0.211 RESID 154 (I): HA 4.979 4.979 4.557 0.422 RESID 154 (I): CA 59.505 59.505 59.248 0.258 RESID 154 (I): CB 41.582 41.582 41.459 0.123 RESID 154 (I): H 6.960 6.960 8.004 -1.044 RESID 155 (N): N 122.369 122.369 119.958 2.411 RESID 155 (N): HA 5.460 5.460 5.159 0.301 RESID 155 (N): CA 51.908 51.908 51.732 0.176 RESID 155 (N): CB 42.687 42.687 42.424 0.263 RESID 155 (N): H 8.647 8.647 8.787 -0.140 RESID 156 (V): N 121.209 121.209 121.957 -0.748 RESID 156 (V): HA 4.619 4.619 4.599 0.020 RESID 156 (V): CA 61.320 61.320 60.412 0.908 RESID 156 (V): CB 32.484 32.484 33.230 -0.745 RESID 156 (V): H 9.138 9.138 8.662 0.476 RESID 157 (V): N 123.122 123.122 120.275 2.847 RESID 157 (V): HA 4.352 4.352 4.811 -0.459 RESID 157 (V): CA 59.461 59.461 59.030 0.431 RESID 157 (V): CB 34.948 34.948 35.275 -0.327 RESID 157 (V): H 8.307 8.307 8.429 -0.122 RESID 158 (S): N 117.209 117.209 117.137 0.072 RESID 158 (S): HA 4.634 4.634 4.883 -0.249 RESID 158 (S): CA 58.404 58.404 54.138 4.266 RESID 158 (S): CB 62.493 62.493 64.690 -2.197 RESID 158 (S): H 8.989 8.989 8.192 0.797 RESID 159 (P): HA 4.665 4.665 4.716 -0.051 RESID 159 (P): CA 61.827 61.827 63.122 -1.295 RESID 159 (P): CB 27.797 27.797 30.394 -2.597 RESID 160 (K): N 123.495 123.495 121.745 1.750 RESID 160 (K): HA 4.381 4.381 4.617 -0.236 RESID 160 (K): CA 54.045 54.045 53.743 0.302 RESID 160 (K): CB 34.517 34.517 34.608 -0.091 RESID 160 (K): H 8.182 8.182 8.227 -0.045 RESID 161 (H): HA 4.574 4.574 4.593 -0.019 RESID 161 (H): CA 55.931 55.931 55.526 0.405 RESID 161 (H): CB 30.982 30.982 31.109 -0.127 RESID 161 (H): H 8.276 8.276 8.290 -0.014 RESID 162 (G): CA 45.330 45.330 44.535 0.796 RESID 162 (G): H 8.366 8.366 7.841 0.525 RESID 163 (Y): HA 4.166 4.166 4.766 -0.600 RESID 163 (Y): CA 59.090 59.090 57.120 1.970 RESID 163 (Y): CB 38.282 38.282 40.786 -2.504 RESID 163 (Y): H 8.396 8.396 8.324 0.072 RESID 164 (Q): N 125.333 125.333 121.646 3.687 RESID 164 (Q): HA 4.390 4.390 4.599 -0.209 RESID 164 (Q): CA 53.771 53.771 54.772 -1.001 RESID 164 (Q): CB 30.506 30.506 30.887 -0.382 RESID 164 (Q): H 7.442 7.442 8.448 -1.006 RESID 165 (K): N 124.316 124.316 121.508 2.808 RESID 165 (K): HA 4.068 4.068 4.175 -0.107 RESID 165 (K): CA 57.149 57.149 57.189 -0.040 RESID 165 (K): CB 31.809 31.809 33.002 -1.193 RESID 165 (K): H 8.743 8.743 8.668 0.075 RESID 166 (E): N 130.650 130.650 125.836 4.814 RESID 166 (E): HA 4.984 4.984 4.816 0.168 RESID 166 (E): CA 54.657 54.657 54.492 0.165 RESID 166 (E): CB 33.976 33.976 32.725 1.251 RESID 166 (E): H 8.373 8.373 8.558 -0.185 RESID 167 (E): N 125.631 125.631 124.284 1.347 RESID 167 (E): HA 4.721 4.721 4.677 0.044 RESID 167 (E): CA 54.138 54.138 54.331 -0.193 RESID 167 (E): CB 32.866 32.866 32.500 0.366 RESID 167 (E): H 8.147 8.147 8.698 -0.551 RESID 168 (I): N 119.469 119.469 121.317 -1.848 RESID 168 (I): HA 5.014 5.014 4.798 0.216 RESID 168 (I): CA 59.756 59.756 59.434 0.322 RESID 168 (I): CB 40.697 40.697 39.179 1.518 RESID 168 (I): H 8.701 8.701 8.507 0.194 RESID 169 (M): N 126.600 126.600 127.413 -0.813 RESID 169 (M): HA 4.477 4.477 4.876 -0.399 RESID 169 (M): CA 53.990 53.990 53.987 0.003 RESID 169 (M): CB 35.624 35.624 36.759 -1.135 RESID 169 (M): H 8.572 8.572 9.156 -0.584 RESID 170 (V): N 127.817 127.817 124.585 3.232 RESID 170 (V): HA 4.669 4.669 5.035 -0.366 RESID 170 (V): CA 61.385 61.385 60.452 0.933 RESID 170 (V): CB 32.155 32.155 33.515 -1.360 RESID 170 (V): H 8.467 8.467 8.301 0.166 RESID 171 (I): N 123.817 123.817 121.436 2.381 RESID 171 (I): HA 4.530 4.530 4.692 -0.162 RESID 171 (I): CA 59.261 59.261 58.959 0.302 RESID 171 (I): CB 40.834 40.834 41.679 -0.845 RESID 171 (I): H 8.670 8.670 7.852 0.818 RESID 172 (D): N 121.727 121.727 118.724 3.003 RESID 172 (D): HA 4.706 4.706 4.622 0.084 RESID 172 (D): CA 52.445 52.445 53.374 -0.929 RESID 172 (D): CB 40.420 40.420 41.422 -1.002 RESID 172 (D): H 8.338 8.338 8.585 -0.247 RESID 173 (E): N 117.527 117.527 119.323 -1.796 RESID 173 (E): HA 4.426 4.426 4.428 -0.002 RESID 173 (E): CA 54.088 54.088 55.326 -1.238 RESID 173 (E): CB 33.002 33.002 30.873 2.129 RESID 173 (E): H 7.064 7.064 7.948 -0.884 RESID 174 (L): N 120.885 120.885 124.083 -3.198 RESID 174 (L): HA 4.222 4.222 4.511 -0.289 RESID 174 (L): CA 54.938 54.938 53.777 1.161 RESID 174 (L): CB 41.212 41.212 43.501 -2.289 RESID 174 (L): H 8.381 8.381 8.588 -0.207 RESID 175 (I): N 126.439 126.439 115.861 10.578 RESID 175 (I): HA 4.455 4.455 4.387 0.068 RESID 175 (I): CA 60.295 60.295 59.790 0.505 RESID 175 (I): CB 40.030 40.030 41.176 -1.146 RESID 175 (I): H 6.744 6.744 7.704 -0.960 RESID 176 (F): HA 4.624 4.624 4.822 -0.198 RESID 176 (F): CA 58.250 58.250 56.929 1.321 RESID 176 (F): H 8.446 8.446 8.279 0.167 RESID 177 (N): HA 4.710 4.710 4.936 -0.226 RESID 177 (N): CA 53.430 53.430 53.145 0.285 RESID 177 (N): CB 38.660 38.660 39.477 -0.817 RESID 177 (N): H 8.396 8.396 8.762 -0.366 RESID 178 (I): HA 3.921 3.921 4.023 -0.102 RESID 178 (I): H 8.286 8.286 8.675 -0.389 RESID 179 (N): HA 4.826 4.826 4.985 -0.159 RESID 179 (N): CA 53.430 53.430 53.972 -0.542 RESID 179 (N): CB 41.458 41.458 41.566 -0.108 RESID 179 (N): H 8.552 8.552 9.457 -0.905 RESID 180 (T): N 109.911 109.911 113.301 -3.390 RESID 180 (T): HA 4.763 4.763 4.615 0.148 RESID 180 (T): CA 59.450 59.450 60.014 -0.564 RESID 180 (T): CB 73.234 73.234 70.344 2.890 RESID 180 (T): H 8.459 8.459 7.757 0.702 RESID 181 (K): N 126.333 126.333 122.849 3.484 RESID 181 (K): HA 3.870 3.870 4.043 -0.173 RESID 181 (K): CA 59.578 59.578 58.969 0.609 RESID 181 (K): CB 32.397 32.397 32.093 0.304 RESID 181 (K): H 9.532 9.532 8.767 0.765 RESID 182 (D): HA 4.624 4.624 4.367 0.258 RESID 182 (D): CA 57.144 57.144 57.577 -0.433 RESID 182 (D): CB 41.776 41.776 40.772 1.004 RESID 182 (D): H 8.445 8.445 7.870 0.575 RESID 183 (D): N 121.015 121.015 119.967 1.048 RESID 183 (D): HA 4.549 4.549 4.320 0.229 RESID 183 (D): CA 56.970 56.970 57.010 -0.040 RESID 183 (D): CB 41.745 41.745 40.522 1.223 RESID 183 (D): H 7.791 7.791 7.630 0.161 RESID 184 (L): N 119.693 119.693 121.702 -2.009 RESID 184 (L): HA 3.958 3.958 3.997 -0.039 RESID 184 (L): CA 57.895 57.895 58.047 -0.152 RESID 184 (L): CB 41.418 41.418 41.871 -0.453 RESID 184 (L): H 7.540 7.540 7.769 -0.229 RESID 185 (K): N 118.302 118.302 119.444 -1.142 RESID 185 (K): HA 4.095 4.095 4.224 -0.129 RESID 185 (K): CA 58.644 58.644 59.333 -0.689 RESID 185 (K): CB 31.609 31.609 32.318 -0.709 RESID 185 (K): H 7.488 7.488 8.006 -0.518 RESID 186 (L): N 120.756 120.756 119.941 0.815 RESID 186 (L): HA 4.065 4.065 3.952 0.113 RESID 186 (L): CA 57.496 57.496 57.687 -0.191 RESID 186 (L): CB 41.197 41.197 41.752 -0.555 RESID 186 (L): H 7.462 7.462 8.221 -0.759 RESID 187 (A): N 119.852 119.852 120.299 -0.447 RESID 187 (A): HA 3.778 3.778 3.824 -0.046 RESID 187 (A): CA 54.941 54.941 55.097 -0.156 RESID 187 (A): CB 19.228 19.228 18.141 1.087 RESID 187 (A): H 8.406 8.406 8.282 0.124 RESID 188 (E): N 115.977 115.977 119.043 -3.066 RESID 188 (E): HA 3.721 3.721 4.051 -0.330 RESID 188 (E): CA 59.852 59.852 58.747 1.105 RESID 188 (E): CB 29.545 29.545 29.189 0.356 RESID 188 (E): H 7.961 7.961 8.189 -0.228 RESID 189 (M): N 116.365 116.365 118.563 -2.198 RESID 189 (M): HA 4.070 4.070 4.112 -0.041 RESID 189 (M): CA 58.132 58.132 58.981 -0.849 RESID 189 (M): CB 32.095 32.095 32.604 -0.509 RESID 189 (M): H 7.425 7.425 8.059 -0.634 RESID 190 (L): N 119.569 119.569 118.086 1.483 RESID 190 (L): HA 3.976 3.976 4.213 -0.237 RESID 190 (L): CA 57.053 57.053 57.889 -0.836 RESID 190 (L): CB 42.070 42.070 40.821 1.249 RESID 190 (L): H 7.997 7.997 7.459 0.538 RESID 191 (L): N 119.445 119.445 120.200 -0.755 RESID 191 (L): HA 4.097 4.097 3.903 0.194 RESID 191 (L): CA 56.930 56.930 57.806 -0.876 RESID 191 (L): CB 41.898 41.898 41.485 0.413 RESID 191 (L): H 8.042 8.042 7.637 0.405 RESID 192 (K): N 118.873 118.873 117.572 1.301 RESID 192 (K): HA 4.211 4.211 3.950 0.261 RESID 192 (K): CA 58.631 58.631 59.510 -0.879 RESID 192 (K): CB 32.149 32.149 31.791 0.357 RESID 192 (K): H 7.810 7.810 8.605 -0.795 RESID 193 (K): HA 4.191 4.191 4.011 0.180 RESID 193 (K): CA 57.242 57.242 59.295 -2.053 RESID 193 (K): CB 32.283 32.283 32.236 0.047 RESID 193 (K): H 8.189 8.189 7.651 0.538 RESID 194 (D): N 119.336 119.336 115.750 3.586 RESID 194 (D): HA 4.647 4.647 4.494 0.153 RESID 194 (D): CA 54.426 54.426 55.951 -1.525 RESID 194 (D): CB 41.215 41.215 40.718 0.497 RESID 194 (D): H 7.893 7.893 7.547 0.346 RESID 195 (G): N 108.357 108.357 108.124 0.233 RESID 195 (G): CA 45.373 45.373 45.593 -0.220 RESID 195 (G): H 8.015 8.015 7.610 0.405 N HA C CA CB H RESID 3 (A): -3.777 0.935 ----- -0.748 3.175 -0.293 RESID 4 (L): -2.747 -0.158 ----- -0.758 0.609 0.567 RESID 5 (I): -3.221 0.414 ----- -1.131 0.138 0.161 RESID 6 (M): 0.143 -0.740 ----- 0.363 -0.403 0.305 RESID 7 (A): 4.935 -0.051 ----- -0.241 -0.799 -0.295 RESID 8 (G): -5.319 ----- ----- -0.165 ----- -0.122 RESID 20 (P): ----- -0.171 ----- 0.096 0.438 ----- RESID 21 (L): -7.350 -0.016 ----- -0.780 -0.831 0.179 RESID 22 (I): 0.380 -0.267 ----- 0.781 0.210 0.228 RESID 23 (K): -4.029 -0.199 ----- -0.411 -0.025 -0.417 RESID 24 (L): -3.489 -0.048 ----- -0.760 0.232 -0.044 RESID 25 (C): ----- -0.242 ----- -0.734 -0.177 -0.834 RESID 26 (G): ----- ----- ----- 0.377 ----- 0.309 RESID 27 (R): -2.725 0.388 ----- -0.806 0.418 -0.696 RESID 28 (C): 2.920 0.005 ----- -0.268 -1.025 -0.280 RESID 29 (L): -0.385 0.058 ----- 0.363 -1.108 0.387 RESID 30 (I): -5.386 0.510 ----- -1.114 0.193 0.250 RESID 31 (D): 3.120 -0.303 ----- 0.084 -0.727 0.299 RESID 32 (Y): -2.148 -0.164 ----- -0.056 -1.504 0.138 RESID 33 (V): 2.042 0.249 ----- -1.717 1.203 -0.285 RESID 34 (V): -2.015 -0.314 ----- 0.040 0.732 -0.040 RESID 35 (S): -5.396 -0.130 ----- 0.502 -0.789 -0.551 RESID 36 (P): ----- -0.039 ----- -0.157 -1.110 ----- RESID 37 (L): -0.957 -0.203 ----- 0.171 0.053 -0.609 RESID 38 (L): 2.273 0.007 ----- -0.609 0.041 -0.189 RESID 39 (K): 0.582 0.184 ----- -1.125 0.029 -0.775 RESID 40 (S): 0.073 0.206 ----- 0.805 0.802 -0.153 RESID 41 (K): -4.432 0.277 ----- -1.739 -0.540 0.551 RESID 42 (V): 6.982 0.179 ----- -0.289 -0.668 0.565 RESID 43 (N): 0.560 0.208 ----- -0.336 -1.605 -0.536 RESID 44 (N): 1.296 -0.013 ----- -0.094 -1.414 -0.143 RESID 45 (I): 0.642 -0.318 ----- 1.609 3.114 -0.285 RESID 46 (F): -0.580 -0.111 ----- -0.913 -0.065 -0.123 RESID 47 (I): -3.891 -0.091 ----- 0.320 -0.132 -0.092 RESID 48 (A): -1.235 0.163 ----- -0.274 -0.732 0.077 RESID 49 (T): -2.268 -0.841 ----- 0.155 -1.747 -0.220 RESID 50 (S): 0.979 -0.065 ----- 2.782 1.544 0.205 RESID 51 (P): ----- 0.084 ----- -0.168 -0.522 ----- RESID 52 (N): -3.015 -0.051 ----- -0.284 0.282 -0.357 RESID 53 (T): -1.004 0.019 ----- -1.121 0.076 0.243 RESID 54 (P): ----- -0.459 ----- 2.809 -0.562 ----- RESID 55 (K): 2.512 -0.271 ----- 1.006 -3.586 2.686 RESID 56 (T): 6.483 -0.238 ----- 1.681 -1.034 1.692 RESID 57 (K): 0.394 -0.263 ----- 0.697 -0.735 -0.499 RESID 58 (E): -1.313 -0.041 ----- -0.176 1.231 -0.838 RESID 59 (Y): -0.953 0.084 ----- -0.503 -0.128 0.555 RESID 60 (I): -0.157 0.178 ----- -2.859 -1.812 -0.124 RESID 61 (N): -2.468 0.014 ----- -1.230 -0.168 -0.514 RESID 62 (S): -3.179 0.233 ----- -1.991 0.389 0.125 RESID 63 (A): -1.089 0.094 ----- -0.036 0.200 1.015 RESID 64 (Y): -0.974 -0.007 ----- 1.251 -0.551 -0.020 RESID 65 (K): -0.385 -0.183 ----- 0.039 -0.120 -0.710 RESID 66 (D): 0.648 0.025 ----- 1.621 -0.050 0.289 RESID 67 (Y): 1.890 0.234 ----- -1.012 -0.843 0.034 RESID 68 (K): ----- -0.035 ----- 0.039 -0.499 -0.584 RESID 69 (N): -2.652 -0.182 ----- -0.549 -2.027 0.399 RESID 70 (I): -1.680 0.236 ----- -0.360 -0.964 -0.468 RESID 71 (V): 0.841 0.170 ----- 0.063 -0.478 -0.579 RESID 72 (V): -0.650 0.208 ----- 1.073 -0.645 0.264 RESID 73 (I): 1.128 -0.326 ----- 0.186 -0.380 -0.172 RESID 74 (D): -0.241 -0.552 ----- 0.370 -0.981 -0.248 RESID 75 (T): -4.349 0.194 ----- -0.751 1.407 -0.245 RESID 76 (S): -2.950 -0.066 ----- 0.365 -0.104 1.458 RESID 77 (G): 0.259 ----- ----- -0.213 ----- 0.046 RESID 78 (K): -2.835 -0.019 ----- -0.474 -0.071 0.817 RESID 79 (G): -1.044 ----- ----- 0.419 ----- -1.160 RESID 80 (Y): ----- -0.006 ----- 0.348 0.025 -0.157 RESID 81 (I): 3.425 -0.011 ----- -1.748 -0.517 0.059 RESID 82 (E): 0.027 0.013 ----- 0.823 -0.327 0.770 RESID 83 (D): -0.357 0.058 ----- -0.072 -1.564 0.463 RESID 84 (L): 1.445 -0.229 ----- 0.541 0.521 0.355 RESID 85 (N): -1.305 0.107 ----- -1.127 -0.050 -0.273 RESID 86 (E): -3.033 0.043 ----- -0.727 0.773 -0.312 RESID 87 (C): -2.834 0.435 ----- -4.145 1.270 -0.658 RESID 88 (I): -0.818 -0.747 ----- 1.026 1.125 -1.302 RESID 89 (G): -4.416 ----- ----- -1.197 ----- 0.057 RESID 90 (Y): -5.332 -0.377 ----- -2.155 -2.556 -0.265 RESID 91 (F): 0.611 0.441 ----- -1.527 2.682 -0.651 RESID 92 (S): ----- 0.118 ----- ----- ----- 0.085 RESID 93 (E): 1.599 0.188 ----- 0.466 -0.926 0.192 RESID 94 (P): ----- 0.347 ----- 0.708 -0.689 ----- RESID 95 (F): 2.620 -0.140 ----- -1.033 0.632 0.247 RESID 96 (L): -0.646 -0.361 ----- 0.359 0.949 -0.874 RESID 97 (V): -0.555 0.452 ----- -0.168 -0.352 0.280 RESID 98 (V): 1.846 0.176 ----- 0.389 0.631 1.108 RESID 99 (S): 2.875 0.032 ----- 0.580 0.030 -1.107 RESID 100 (S): -5.594 -0.443 ----- -1.061 -0.036 -1.340 RESID 101 (D): -3.196 -0.288 ----- -0.794 -0.350 -0.084 RESID 102 (L): -0.484 -0.098 ----- -0.489 1.078 -0.924 RESID 103 (I): ----- -0.087 ----- ----- ----- 0.550 RESID 104 (N): ----- -0.068 ----- 0.061 -0.070 -0.383 RESID 105 (L): ----- 1.007 ----- -2.762 5.628 -0.281 RESID 106 (K): ----- -0.197 ----- 0.121 0.361 0.817 RESID 107 (S): 3.682 -0.106 ----- -3.204 ----- 0.185 RESID 108 (K): -0.944 -0.256 ----- 1.009 -0.134 -1.811 RESID 109 (I): -2.659 0.019 ----- 0.417 0.971 -0.612 RESID 110 (I): -0.850 -0.082 ----- -1.392 -0.126 -0.243 RESID 111 (N): -0.777 -0.299 ----- -0.850 -1.493 0.641 RESID 112 (S): -2.695 0.007 ----- -0.235 -0.169 -0.231 RESID 113 (I): 2.948 -0.344 ----- 1.393 1.570 -0.796 RESID 114 (V): -1.772 -0.595 ----- 0.256 1.389 -0.036 RESID 115 (D): -5.231 0.050 ----- -0.721 -0.910 -0.006 RESID 116 (Y): 0.587 -0.088 ----- -0.456 -0.393 -0.025 RESID 117 (F): -2.649 -0.254 ----- 0.513 -0.630 -0.439 RESID 118 (Y): -3.550 0.165 ----- -1.367 -0.989 -0.891 RESID 119 (C): 1.839 0.104 ----- -2.140 -0.880 0.172 RESID 120 (I): -1.268 0.271 ----- -1.911 -0.701 0.234 RESID 121 (K): 1.243 -0.230 ----- -1.647 0.540 0.000 RESID 122 (A): -3.361 -0.028 ----- -1.209 -0.470 -0.832 RESID 123 (K): -0.358 0.015 ----- -0.357 0.089 -0.501 RESID 124 (T): -3.397 -0.151 ----- -2.087 -0.124 0.505 RESID 125 (P): ----- 0.326 ----- -0.760 -0.086 ----- RESID 126 (D): -1.214 0.007 ----- -2.315 -1.184 -0.212 RESID 127 (V): 0.408 -0.293 ----- 1.230 0.001 0.163 RESID 128 (E): -1.224 -0.365 ----- 0.197 2.286 0.058 RESID 129 (A): -0.420 -0.516 ----- -0.401 -0.196 0.223 RESID 130 (L): -0.768 0.153 ----- -1.634 1.622 0.459 RESID 131 (A): 3.473 0.116 ----- -0.128 -2.114 -0.094 RESID 132 (V): -0.968 -0.170 ----- 0.996 -1.573 -0.946 RESID 133 (M): 2.137 0.235 ----- -1.341 0.617 -0.013 RESID 134 (I): 5.511 0.379 ----- -0.504 1.670 0.596 RESID 135 (P): ----- 0.118 ----- 0.223 0.332 ----- RESID 136 (K): 0.145 -0.082 ----- 0.706 0.485 -0.134 RESID 137 (E): -1.514 -0.037 ----- -0.060 -1.164 0.805 RESID 138 (K): 0.547 0.034 ----- -1.879 -0.240 0.220 RESID 139 (Y): -1.704 0.099 ----- 0.181 2.461 0.128 RESID 140 (P): ----- -0.107 ----- 0.108 -0.837 ----- RESID 141 (N): -5.047 0.195 ----- -1.656 0.322 -0.885 RESID 142 (P): ----- -0.004 ----- -0.592 -0.496 ----- RESID 143 (S): ----- ----- ----- ----- ----- 0.229 RESID 145 (D): ----- 0.318 ----- -2.138 -0.167 -0.206 RESID 146 (F): ----- 0.047 ----- 0.656 ----- 0.626 RESID 147 (N): ----- 0.213 ----- -0.463 -0.458 -0.381 RESID 148 (G): ----- ----- ----- 0.724 ----- 0.876 RESID 149 (L): 3.696 0.183 ----- -0.629 1.016 -0.252 RESID 150 (V): 5.624 0.046 ----- -0.462 0.874 1.045 RESID 151 (P): ----- 0.185 ----- 0.766 -1.092 ----- RESID 152 (A): 0.356 -0.351 ----- 0.169 -1.589 0.203 RESID 153 (G): -5.118 ----- ----- 1.893 ----- 0.387 RESID 154 (I): 0.211 0.422 ----- 0.258 0.123 -1.044 RESID 155 (N): 2.411 0.301 ----- 0.176 0.263 -0.140 RESID 156 (V): -0.748 0.020 ----- 0.908 -0.745 0.476 RESID 157 (V): 2.847 -0.459 ----- 0.431 -0.327 -0.122 RESID 158 (S): 0.072 -0.249 ----- 4.266 -2.197 0.797 RESID 159 (P): ----- -0.051 ----- -1.295 -2.597 ----- RESID 160 (K): 1.750 -0.236 ----- 0.302 -0.091 -0.045 RESID 161 (H): ----- -0.019 ----- 0.405 -0.127 -0.014 RESID 162 (G): ----- ----- ----- 0.796 ----- 0.525 RESID 163 (Y): ----- -0.600 ----- 1.970 -2.504 0.072 RESID 164 (Q): 3.687 -0.209 ----- -1.001 -0.382 -1.006 RESID 165 (K): 2.808 -0.107 ----- -0.040 -1.193 0.075 RESID 166 (E): 4.814 0.168 ----- 0.165 1.251 -0.185 RESID 167 (E): 1.347 0.044 ----- -0.193 0.366 -0.551 RESID 168 (I): -1.848 0.216 ----- 0.322 1.518 0.194 RESID 169 (M): -0.813 -0.399 ----- 0.003 -1.135 -0.584 RESID 170 (V): 3.232 -0.366 ----- 0.933 -1.360 0.166 RESID 171 (I): 2.381 -0.162 ----- 0.302 -0.845 0.818 RESID 172 (D): 3.003 0.084 ----- -0.929 -1.002 -0.247 RESID 173 (E): -1.796 -0.002 ----- -1.238 2.129 -0.884 RESID 174 (L): -3.198 -0.289 ----- 1.161 -2.289 -0.207 RESID 175 (I): 10.578 0.068 ----- 0.505 -1.146 -0.960 RESID 176 (F): ----- -0.198 ----- 1.321 ----- 0.167 RESID 177 (N): ----- -0.226 ----- 0.285 -0.817 -0.366 RESID 178 (I): ----- -0.102 ----- ----- ----- -0.389 RESID 179 (N): ----- -0.159 ----- -0.542 -0.108 -0.905 RESID 180 (T): -3.390 0.148 ----- -0.564 2.890 0.702 RESID 181 (K): 3.484 -0.173 ----- 0.609 0.304 0.765 RESID 182 (D): ----- 0.258 ----- -0.433 1.004 0.575 RESID 183 (D): 1.048 0.229 ----- -0.040 1.223 0.161 RESID 184 (L): -2.009 -0.039 ----- -0.152 -0.453 -0.229 RESID 185 (K): -1.142 -0.129 ----- -0.689 -0.709 -0.518 RESID 186 (L): 0.815 0.113 ----- -0.191 -0.555 -0.759 RESID 187 (A): -0.447 -0.046 ----- -0.156 1.087 0.124 RESID 188 (E): -3.066 -0.330 ----- 1.105 0.356 -0.228 RESID 189 (M): -2.198 -0.041 ----- -0.849 -0.509 -0.634 RESID 190 (L): 1.483 -0.237 ----- -0.836 1.249 0.538 RESID 191 (L): -0.755 0.194 ----- -0.876 0.413 0.405 RESID 192 (K): 1.301 0.261 ----- -0.879 0.357 -0.795 RESID 193 (K): ----- 0.180 ----- -2.053 0.047 0.538 RESID 194 (D): 3.586 0.153 ----- -1.525 0.497 0.346 RESID 195 (G): 0.233 ----- ----- -0.220 ----- 0.405 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 148 Average Difference: 0.317 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 190 Average Difference: 0.016 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 178 Average Difference: 0.225 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 166 Average Difference: 0.096 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 171 Average Difference: 0.038 +/- 0.604 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 119.926 9.450 RESID 2 (D): HA 5.596 5.596 5.204 0.392 RESID 2 (D): CA 53.836 53.836 54.219 -0.383 RESID 2 (D): CB 43.829 43.829 44.114 -0.285 RESID 2 (D): H 9.699 9.699 8.208 1.491 RESID 3 (A): N 118.044 118.044 121.990 -3.946 RESID 3 (A): HA 5.754 5.754 4.731 1.023 RESID 3 (A): CA 49.866 49.866 50.649 -0.783 RESID 3 (A): CB 24.963 24.963 22.004 2.959 RESID 3 (A): H 8.944 8.944 9.144 -0.200 RESID 4 (L): N 123.662 123.662 126.655 -2.993 RESID 4 (L): HA 5.504 5.504 5.610 -0.106 RESID 4 (L): CA 52.626 52.626 53.467 -0.841 RESID 4 (L): CB 45.856 45.856 45.176 0.680 RESID 4 (L): H 9.674 9.674 8.784 0.890 RESID 5 (I): N 124.004 124.004 127.263 -3.259 RESID 5 (I): HA 4.879 4.879 4.453 0.426 RESID 5 (I): CA 59.366 59.366 60.381 -1.015 RESID 5 (I): CB 38.715 38.715 38.651 0.064 RESID 5 (I): H 9.470 9.470 9.323 0.147 RESID 6 (M): N 126.181 126.181 126.444 -0.263 RESID 6 (M): HA 4.594 4.594 5.609 -1.015 RESID 6 (M): CA 54.699 54.699 54.105 0.594 RESID 6 (M): CB 32.126 32.126 33.683 -1.557 RESID 6 (M): H 8.631 8.631 8.087 0.544 RESID 7 (A): N 130.960 130.960 126.229 4.731 RESID 7 (A): HA 4.756 4.756 4.935 -0.179 RESID 7 (A): CA 51.103 51.103 49.973 1.130 RESID 7 (A): CB 19.036 19.036 21.810 -2.774 RESID 7 (A): H 8.401 8.401 8.798 -0.397 RESID 8 (G): N 104.612 104.612 105.454 -0.842 RESID 8 (G): CA 45.373 45.373 45.150 0.223 RESID 8 (G): H 8.134 8.134 8.776 -0.642 RESID 20 (P): HA 4.249 4.249 4.285 -0.036 RESID 20 (P): CA 65.266 65.266 64.427 0.839 RESID 20 (P): CB 32.111 32.111 31.769 0.342 RESID 21 (L): N 109.333 109.333 117.027 -7.694 RESID 21 (L): HA 4.285 4.285 4.192 0.093 RESID 21 (L): CA 52.514 52.514 53.998 -1.484 RESID 21 (L): CB 41.059 41.059 41.117 -0.058 RESID 21 (L): H 7.497 7.497 7.854 -0.357 RESID 22 (I): N 122.694 122.694 121.305 1.389 RESID 22 (I): HA 3.625 3.625 3.818 -0.193 RESID 22 (I): CA 62.818 62.818 62.962 -0.144 RESID 22 (I): CB 38.046 38.046 38.068 -0.022 RESID 22 (I): H 7.550 7.550 7.290 0.260 RESID 23 (K): N 124.165 124.165 126.553 -2.388 RESID 23 (K): HA 4.634 4.634 4.983 -0.349 RESID 23 (K): CA 55.008 55.008 55.199 -0.191 RESID 23 (K): CB 33.136 33.136 34.447 -1.311 RESID 23 (K): H 7.973 7.973 8.164 -0.191 RESID 24 (L): N 124.041 124.041 124.111 -0.070 RESID 24 (L): HA 4.688 4.688 4.714 -0.026 RESID 24 (L): CA 53.800 53.800 54.043 -0.243 RESID 24 (L): CB 44.599 44.599 43.715 0.884 RESID 24 (L): H 9.010 9.010 9.090 -0.080 RESID 25 (C): HA 3.989 3.989 4.134 -0.145 RESID 25 (C): CA 59.797 59.797 60.456 -0.659 RESID 25 (C): CB 26.086 26.086 26.682 -0.596 RESID 25 (C): H 8.445 8.445 9.390 -0.945 RESID 26 (G): CA 45.369 45.369 44.875 0.494 RESID 26 (G): H 8.564 8.564 8.392 0.172 RESID 27 (R): N 119.594 119.594 120.962 -1.368 RESID 27 (R): HA 4.829 4.829 4.747 0.082 RESID 27 (R): CA 53.755 53.755 54.587 -0.832 RESID 27 (R): CB 32.609 32.609 33.649 -1.040 RESID 27 (R): H 7.601 7.601 7.714 -0.113 RESID 28 (C): N 121.233 121.233 119.307 1.926 RESID 28 (C): HA 4.372 4.372 4.675 -0.303 RESID 28 (C): CA 59.667 59.667 60.462 -0.795 RESID 28 (C): CB 27.708 27.708 28.659 -0.951 RESID 28 (C): H 8.541 8.541 8.927 -0.386 RESID 29 (L): N 124.858 124.858 122.808 2.050 RESID 29 (L): HA 4.244 4.244 4.118 0.126 RESID 29 (L): CA 58.820 58.820 58.465 0.355 RESID 29 (L): CB 41.126 41.126 41.682 -0.556 RESID 29 (L): H 8.727 8.727 8.331 0.396 RESID 30 (I): N 113.730 113.730 119.998 -6.268 RESID 30 (I): HA 4.280 4.280 3.670 0.610 RESID 30 (I): CA 63.425 63.425 64.871 -1.446 RESID 30 (I): CB 38.230 38.230 37.895 0.335 RESID 30 (I): H 8.965 8.965 7.710 1.255 RESID 31 (D): N 123.420 123.420 120.917 2.503 RESID 31 (D): HA 4.398 4.398 4.593 -0.195 RESID 31 (D): CA 57.632 57.632 57.712 -0.080 RESID 31 (D): CB 40.161 40.161 40.724 -0.563 RESID 31 (D): H 8.086 8.086 8.510 -0.424 RESID 32 (Y): N 116.041 116.041 119.725 -3.684 RESID 32 (Y): HA 4.141 4.141 4.302 -0.161 RESID 32 (Y): CA 61.150 61.150 61.788 -0.638 RESID 32 (Y): CB 36.828 36.828 38.662 -1.834 RESID 32 (Y): H 8.007 8.007 8.252 -0.245 RESID 33 (V): N 119.618 119.618 120.473 -0.855 RESID 33 (V): HA 4.027 4.027 3.760 0.267 RESID 33 (V): CA 64.307 64.307 66.308 -2.001 RESID 33 (V): CB 33.005 33.005 31.999 1.006 RESID 33 (V): H 7.584 7.584 8.173 -0.589 RESID 34 (V): N 117.527 117.527 120.143 -2.616 RESID 34 (V): HA 3.197 3.197 3.625 -0.428 RESID 34 (V): CA 67.025 67.025 66.309 0.716 RESID 34 (V): CB 31.977 31.977 30.740 1.237 RESID 34 (V): H 8.127 8.127 8.592 -0.465 RESID 35 (S): N 110.295 110.295 116.295 -6.000 RESID 35 (S): HA 4.202 4.202 4.303 -0.101 RESID 35 (S): CA 64.005 64.005 64.129 -0.124 RESID 35 (S): CB 60.590 60.590 60.934 -0.344 RESID 35 (S): H 7.718 7.718 8.425 -0.707 RESID 36 (P): HA 4.292 4.292 4.274 0.018 RESID 36 (P): CA 65.311 65.311 65.905 -0.594 RESID 36 (P): CB 30.416 30.416 31.726 -1.310 RESID 37 (L): N 117.720 117.720 117.896 -0.176 RESID 37 (L): HA 3.907 3.907 4.116 -0.209 RESID 37 (L): CA 57.736 57.736 57.569 0.167 RESID 37 (L): CB 41.692 41.692 41.786 -0.094 RESID 37 (L): H 6.761 6.761 7.363 -0.602 RESID 38 (L): N 121.961 121.961 119.603 2.358 RESID 38 (L): HA 4.020 4.020 4.005 0.015 RESID 38 (L): CA 57.149 57.149 57.592 -0.443 RESID 38 (L): CB 42.207 42.207 42.198 0.009 RESID 38 (L): H 8.318 8.318 8.560 -0.242 RESID 39 (K): N 115.820 115.820 115.578 0.242 RESID 39 (K): HA 4.432 4.432 4.173 0.259 RESID 39 (K): CA 55.708 55.708 57.197 -1.489 RESID 39 (K): CB 32.728 32.728 32.598 0.130 RESID 39 (K): H 6.960 6.960 7.849 -0.889 RESID 40 (S): N 117.398 117.398 116.492 0.906 RESID 40 (S): HA 4.702 4.702 4.431 0.271 RESID 40 (S): CA 58.644 58.644 57.815 0.829 RESID 40 (S): CB 65.644 65.644 64.386 1.258 RESID 40 (S): H 7.501 7.501 7.695 -0.194 RESID 41 (K): N 114.948 114.948 121.521 -6.573 RESID 41 (K): HA 4.421 4.421 4.242 0.179 RESID 41 (K): CA 56.001 56.001 56.455 -0.453 RESID 41 (K): CB 32.160 32.160 31.469 0.691 RESID 41 (K): H 9.057 9.057 8.596 0.461 RESID 42 (V): N 121.283 121.283 114.873 6.410 RESID 42 (V): HA 4.293 4.293 4.362 -0.069 RESID 42 (V): CA 62.265 62.265 60.623 1.642 RESID 42 (V): CB 31.859 31.859 32.751 -0.892 RESID 42 (V): H 7.920 7.920 7.211 0.709 RESID 43 (N): N 122.386 122.386 123.016 -0.630 RESID 43 (N): HA 4.881 4.881 4.663 0.218 RESID 43 (N): CA 54.629 54.629 54.810 -0.181 RESID 43 (N): CB 38.734 38.734 40.142 -1.408 RESID 43 (N): H 8.334 8.334 9.147 -0.813 RESID 44 (N): N 117.830 117.830 116.018 1.812 RESID 44 (N): HA 4.968 4.968 4.930 0.038 RESID 44 (N): CA 52.541 52.541 52.429 0.112 RESID 44 (N): CB 40.729 40.729 42.333 -1.604 RESID 44 (N): H 8.420 8.420 7.984 0.436 RESID 45 (I): N 121.083 121.083 120.344 0.739 RESID 45 (I): HA 4.419 4.419 4.786 -0.367 RESID 45 (I): CA 60.335 60.335 58.689 1.646 RESID 45 (I): CB 40.300 40.300 37.522 2.778 RESID 45 (I): H 8.617 8.617 8.937 -0.320 RESID 46 (F): N 126.956 126.956 127.365 -0.409 RESID 46 (F): HA 5.383 5.383 5.497 -0.114 RESID 46 (F): CA 55.166 55.166 55.992 -0.826 RESID 46 (F): CB 40.822 40.822 40.907 -0.085 RESID 46 (F): H 9.487 9.487 9.547 -0.060 RESID 47 (I): N 121.877 121.877 125.349 -3.472 RESID 47 (I): HA 4.689 4.689 4.765 -0.076 RESID 47 (I): CA 60.513 60.513 60.228 0.285 RESID 47 (I): CB 39.388 39.388 39.687 -0.299 RESID 47 (I): H 9.123 9.123 9.229 -0.106 RESID 48 (A): N 130.572 130.572 131.799 -1.227 RESID 48 (A): HA 5.133 5.133 5.213 -0.080 RESID 48 (A): CA 50.586 50.586 50.383 0.203 RESID 48 (A): CB 19.697 19.697 20.561 -0.864 RESID 48 (A): H 8.909 8.909 9.099 -0.190 RESID 49 (T): N 112.361 112.361 115.289 -2.928 RESID 49 (T): HA 4.351 4.351 5.180 -0.829 RESID 49 (T): CA 60.038 60.038 59.635 0.403 RESID 49 (T): CB 70.350 70.350 71.517 -1.167 RESID 49 (T): H 8.479 8.479 8.876 -0.397 RESID 50 (S): N 117.929 117.929 118.805 -0.876 RESID 50 (S): HA 5.504 5.504 5.769 -0.265 RESID 50 (S): CA 57.173 57.173 55.484 1.688 RESID 50 (S): CB 66.004 66.004 62.880 3.124 RESID 50 (S): H 8.224 8.224 8.283 -0.059 RESID 51 (P): HA 4.448 4.448 4.436 0.012 RESID 51 (P): CA 64.248 64.248 64.859 -0.610 RESID 51 (P): CB 31.454 31.454 31.772 -0.318 RESID 52 (N): N 111.328 111.328 115.031 -3.703 RESID 52 (N): HA 4.715 4.715 4.830 -0.115 RESID 52 (N): CA 53.674 53.674 53.964 -0.290 RESID 52 (N): CB 39.388 39.388 38.977 0.411 RESID 52 (N): H 8.126 8.126 8.549 -0.422 RESID 53 (T): N 111.069 111.069 111.493 -0.424 RESID 53 (T): HA 4.785 4.785 4.699 0.086 RESID 53 (T): CA 58.435 58.435 59.522 -1.087 RESID 53 (T): CB 69.350 69.350 69.782 -0.433 RESID 53 (T): H 8.015 8.015 7.763 0.252 RESID 54 (P): HA 4.504 4.504 4.811 -0.307 RESID 54 (P): CA 65.108 65.108 62.163 2.945 RESID 54 (P): CB 31.351 31.351 32.004 -0.653 RESID 55 (K): N 123.727 123.727 121.266 2.461 RESID 55 (K): HA 4.165 4.165 4.487 -0.322 RESID 55 (K): CA 58.635 58.635 57.510 1.125 RESID 55 (K): CB 30.000 30.000 32.919 -2.919 RESID 55 (K): H 10.670 10.670 7.851 2.819 RESID 56 (T): N 125.333 125.333 118.902 6.431 RESID 56 (T): HA 3.891 3.891 4.144 -0.253 RESID 56 (T): CA 68.413 68.413 67.615 0.798 RESID 56 (T): CB 67.546 67.546 68.582 -1.036 RESID 56 (T): H 9.850 9.850 8.221 1.629 RESID 57 (K): N 121.681 121.681 121.168 0.513 RESID 57 (K): HA 3.710 3.710 4.011 -0.301 RESID 57 (K): CA 60.784 60.784 60.678 0.106 RESID 57 (K): CB 31.427 31.427 32.499 -1.072 RESID 57 (K): H 7.489 7.489 7.810 -0.321 RESID 58 (E): N 116.752 116.752 117.496 -0.744 RESID 58 (E): HA 3.992 3.992 4.084 -0.092 RESID 58 (E): CA 59.122 59.122 59.182 -0.060 RESID 58 (E): CB 29.750 29.750 28.744 1.006 RESID 58 (E): H 7.508 7.508 8.721 -1.213 RESID 59 (Y): N 120.756 120.756 122.180 -1.424 RESID 59 (Y): HA 4.283 4.283 4.171 0.112 RESID 59 (Y): CA 61.114 61.114 61.495 -0.382 RESID 59 (Y): CB 38.810 38.810 38.767 0.044 RESID 59 (Y): H 8.565 8.565 8.014 0.551 RESID 60 (I): N 119.251 119.251 119.096 0.155 RESID 60 (I): HA 3.516 3.516 3.466 0.050 RESID 60 (I): CA 63.139 63.139 66.019 -2.880 RESID 60 (I): CB 35.996 35.996 37.702 -1.706 RESID 60 (I): H 8.588 8.588 8.811 -0.223 RESID 61 (N): N 115.246 115.246 118.343 -3.097 RESID 61 (N): HA 4.425 4.425 4.391 0.034 RESID 61 (N): CA 54.931 54.931 56.411 -1.480 RESID 61 (N): CB 38.275 38.275 38.392 -0.117 RESID 61 (N): H 7.901 7.901 8.283 -0.382 RESID 62 (S): N 112.103 112.103 114.827 -2.724 RESID 62 (S): HA 4.418 4.418 4.257 0.161 RESID 62 (S): CA 59.613 59.613 61.253 -1.640 RESID 62 (S): CB 63.530 63.530 63.123 0.407 RESID 62 (S): H 7.519 7.519 7.686 -0.167 RESID 63 (A): N 123.469 123.469 124.714 -1.245 RESID 63 (A): HA 3.896 3.896 3.871 0.025 RESID 63 (A): CA 54.030 54.030 54.163 -0.133 RESID 63 (A): CB 18.255 18.255 18.370 -0.115 RESID 63 (A): H 8.785 8.785 7.815 0.970 RESID 64 (Y): N 113.136 113.136 115.974 -2.838 RESID 64 (Y): HA 4.832 4.832 4.707 0.125 RESID 64 (Y): CA 57.011 57.011 56.643 0.368 RESID 64 (Y): CB 36.310 36.310 36.637 -0.327 RESID 64 (Y): H 7.741 7.741 8.079 -0.338 RESID 65 (K): N 119.743 119.743 120.667 -0.924 RESID 65 (K): HA 4.075 4.075 4.290 -0.215 RESID 65 (K): CA 58.575 58.575 58.877 -0.302 RESID 65 (K): CB 31.809 31.809 32.216 -0.407 RESID 65 (K): H 6.710 6.710 7.516 -0.806 RESID 66 (D): N 116.236 116.236 118.484 -2.248 RESID 66 (D): HA 4.518 4.518 4.504 0.014 RESID 66 (D): CA 54.885 54.885 53.687 1.198 RESID 66 (D): CB 40.148 40.148 40.428 -0.280 RESID 66 (D): H 8.464 8.464 8.161 0.303 RESID 67 (Y): N 120.165 120.165 119.798 0.367 RESID 67 (Y): HA 4.556 4.556 4.200 0.356 RESID 67 (Y): CA 57.157 57.157 57.613 -0.456 RESID 67 (Y): CB 37.435 37.435 38.210 -0.775 RESID 67 (Y): H 7.772 7.772 7.564 0.208 RESID 68 (K): HA 4.215 4.215 4.213 0.002 RESID 68 (K): CA 57.142 57.142 58.397 -1.255 RESID 68 (K): CB 31.845 31.845 32.632 -0.787 RESID 68 (K): H 8.189 8.189 8.880 -0.691 RESID 69 (N): N 113.782 113.782 116.149 -2.367 RESID 69 (N): HA 4.570 4.570 4.740 -0.170 RESID 69 (N): CA 52.516 52.516 52.830 -0.314 RESID 69 (N): CB 36.781 36.781 38.553 -1.772 RESID 69 (N): H 8.694 8.694 8.245 0.449 RESID 70 (I): N 119.594 119.594 121.672 -2.078 RESID 70 (I): HA 4.926 4.926 4.646 0.281 RESID 70 (I): CA 60.076 60.076 60.624 -0.548 RESID 70 (I): CB 38.398 38.398 38.824 -0.426 RESID 70 (I): H 7.065 7.065 7.488 -0.423 RESID 71 (V): N 128.247 128.247 128.569 -0.322 RESID 71 (V): HA 4.129 4.129 4.106 0.023 RESID 71 (V): CA 60.411 60.411 60.575 -0.164 RESID 71 (V): CB 35.334 35.334 35.110 0.224 RESID 71 (V): H 8.254 8.254 8.902 -0.648 RESID 72 (V): N 126.351 126.351 126.888 -0.537 RESID 72 (V): HA 4.757 4.757 4.519 0.238 RESID 72 (V): CA 61.504 61.504 60.756 0.748 RESID 72 (V): CB 32.003 32.003 33.305 -1.302 RESID 72 (V): H 8.400 8.400 8.183 0.217 RESID 73 (I): N 125.755 125.755 124.847 0.908 RESID 73 (I): HA 4.300 4.300 4.653 -0.353 RESID 73 (I): CA 59.410 59.410 59.044 0.366 RESID 73 (I): CB 41.035 41.035 42.110 -1.075 RESID 73 (I): H 8.918 8.918 8.999 -0.081 RESID 74 (D): N 122.997 122.997 122.099 0.898 RESID 74 (D): HA 4.940 4.940 5.671 -0.731 RESID 74 (D): CA 53.782 53.782 52.993 0.789 RESID 74 (D): CB 42.226 42.226 43.090 -0.864 RESID 74 (D): H 8.118 8.118 8.297 -0.179 RESID 75 (T): N 114.040 114.040 117.151 -3.111 RESID 75 (T): HA 4.825 4.825 4.687 0.138 RESID 75 (T): CA 59.764 59.764 60.916 -1.152 RESID 75 (T): CB 71.822 71.822 71.604 0.218 RESID 75 (T): H 8.584 8.584 9.068 -0.484 RESID 76 (S): N 115.619 115.619 118.722 -3.103 RESID 76 (S): HA 4.285 4.285 4.298 -0.013 RESID 76 (S): CA 60.943 60.943 60.848 0.095 RESID 76 (S): CB 62.652 62.652 63.035 -0.383 RESID 76 (S): H 10.293 10.293 8.904 1.389 RESID 77 (G): N 111.069 111.069 111.556 -0.487 RESID 77 (G): CA 47.014 47.014 47.283 -0.269 RESID 77 (G): H 8.437 8.437 8.514 -0.077 RESID 78 (K): N 120.110 120.110 124.064 -3.954 RESID 78 (K): HA 4.084 4.084 4.091 -0.007 RESID 78 (K): CA 57.171 57.171 57.230 -0.059 RESID 78 (K): CB 32.535 32.535 32.830 -0.295 RESID 78 (K): H 8.821 8.821 7.676 1.145 RESID 79 (G): N 105.830 105.830 106.898 -1.068 RESID 79 (G): CA 44.618 44.618 44.261 0.357 RESID 79 (G): H 7.314 7.314 8.560 -1.246 RESID 80 (Y): HA 4.088 4.088 4.097 -0.009 RESID 80 (Y): CA 62.555 62.555 61.658 0.896 RESID 80 (Y): CB 38.501 38.501 38.396 0.105 RESID 80 (Y): H 8.804 8.804 8.834 -0.030 RESID 81 (I): N 117.442 117.442 117.271 0.171 RESID 81 (I): HA 3.616 3.616 3.619 -0.003 RESID 81 (I): CA 62.719 62.719 64.471 -1.752 RESID 81 (I): CB 36.908 36.908 36.940 -0.032 RESID 81 (I): H 8.205 8.205 8.310 -0.105 RESID 82 (E): N 121.402 121.402 119.909 1.493 RESID 82 (E): HA 3.909 3.909 3.878 0.031 RESID 82 (E): CA 60.528 60.528 59.964 0.564 RESID 82 (E): CB 28.496 28.496 28.997 -0.500 RESID 82 (E): H 8.804 8.804 8.255 0.549 RESID 83 (D): N 120.627 120.627 120.758 -0.131 RESID 83 (D): HA 4.425 4.425 4.395 0.030 RESID 83 (D): CA 57.025 57.025 57.150 -0.125 RESID 83 (D): CB 39.565 39.565 41.197 -1.632 RESID 83 (D): H 8.672 8.672 8.394 0.278 RESID 84 (L): N 122.103 122.103 120.597 1.506 RESID 84 (L): HA 3.726 3.726 3.877 -0.151 RESID 84 (L): CA 58.644 58.644 58.096 0.548 RESID 84 (L): CB 41.418 41.418 40.844 0.574 RESID 84 (L): H 8.355 8.355 8.004 0.351 RESID 85 (N): N 116.365 116.365 117.555 -1.190 RESID 85 (N): HA 4.441 4.441 4.166 0.275 RESID 85 (N): CA 55.933 55.933 56.709 -0.777 RESID 85 (N): CB 38.236 38.236 38.164 0.072 RESID 85 (N): H 8.225 8.225 8.578 -0.353 RESID 86 (E): N 118.561 118.561 120.556 -1.995 RESID 86 (E): HA 4.211 4.211 4.087 0.124 RESID 86 (E): CA 58.403 58.403 59.383 -0.980 RESID 86 (E): CB 30.150 30.150 29.505 0.645 RESID 86 (E): H 7.788 7.788 8.048 -0.260 RESID 87 (C): N 115.977 115.977 118.287 -2.310 RESID 87 (C): HA 4.534 4.534 4.295 0.239 RESID 87 (C): CA 60.840 60.840 64.660 -3.820 RESID 87 (C): CB 29.156 29.156 28.032 1.124 RESID 87 (C): H 7.906 7.906 8.546 -0.640 RESID 88 (I): N 117.140 117.140 117.511 -0.371 RESID 88 (I): HA 3.651 3.651 4.335 -0.684 RESID 88 (I): CA 65.618 65.618 64.455 1.163 RESID 88 (I): CB 38.409 38.409 37.242 1.167 RESID 88 (I): H 7.439 7.439 8.671 -1.232 RESID 89 (G): N 103.966 103.966 108.788 -4.822 RESID 89 (G): CA 45.438 45.438 46.846 -1.407 RESID 89 (G): H 8.076 8.076 7.872 0.204 RESID 90 (Y): N 117.134 117.134 119.353 -2.219 RESID 90 (Y): HA 3.754 3.754 4.239 -0.485 RESID 90 (Y): CA 58.747 58.747 60.570 -1.823 RESID 90 (Y): CB 36.461 36.461 38.518 -2.057 RESID 90 (Y): H 7.435 7.435 7.227 0.208 RESID 91 (F): N 117.317 117.317 116.919 0.398 RESID 91 (F): HA 4.509 4.509 4.267 0.242 RESID 91 (F): CA 56.909 56.909 58.994 -2.085 RESID 91 (F): CB 42.589 42.589 39.601 2.988 RESID 91 (F): H 7.426 7.426 7.636 -0.210 RESID 92 (S): HA 4.602 4.602 4.568 0.034 RESID 92 (S): H 8.646 8.646 8.670 -0.024 RESID 93 (E): N 121.680 121.680 120.042 1.638 RESID 93 (E): HA 4.887 4.887 4.820 0.067 RESID 93 (E): CA 53.750 53.750 53.250 0.500 RESID 93 (E): CB 31.179 31.179 32.779 -1.599 RESID 93 (E): H 8.049 8.049 7.748 0.301 RESID 94 (P): HA 4.845 4.845 4.636 0.209 RESID 94 (P): CA 64.039 64.039 62.919 1.120 RESID 94 (P): CB 31.436 31.436 32.275 -0.839 RESID 95 (F): N 121.556 121.556 117.386 4.170 RESID 95 (F): HA 5.059 5.059 5.182 -0.123 RESID 95 (F): CA 54.374 54.374 55.492 -1.118 RESID 95 (F): CB 42.574 42.574 41.560 1.014 RESID 95 (F): H 8.671 8.671 8.388 0.283 RESID 96 (L): N 121.432 121.432 120.053 1.379 RESID 96 (L): HA 4.588 4.588 5.041 -0.453 RESID 96 (L): CA 53.868 53.868 53.906 -0.037 RESID 96 (L): CB 44.598 44.598 43.080 1.518 RESID 96 (L): H 8.198 8.198 8.905 -0.707 RESID 97 (V): N 126.078 126.078 121.762 4.316 RESID 97 (V): HA 5.086 5.086 4.599 0.487 RESID 97 (V): CA 61.380 61.380 61.560 -0.180 RESID 97 (V): CB 33.388 33.388 33.590 -0.202 RESID 97 (V): H 9.421 9.421 8.990 0.431 RESID 98 (V): N 123.693 123.693 121.731 1.962 RESID 98 (V): HA 4.919 4.919 4.790 0.129 RESID 98 (V): CA 59.293 59.293 58.815 0.478 RESID 98 (V): CB 35.492 35.492 35.297 0.195 RESID 98 (V): H 9.114 9.114 8.322 0.792 RESID 99 (S): N 118.500 118.500 116.118 2.382 RESID 99 (S): HA 4.687 4.687 4.989 -0.302 RESID 99 (S): CA 58.438 58.438 57.242 1.196 RESID 99 (S): CB 63.916 63.916 65.057 -1.141 RESID 99 (S): H 7.687 7.687 8.719 -1.032 RESID 100 (S): N 111.974 111.974 118.549 -6.575 RESID 100 (S): HA 4.049 4.049 4.333 -0.284 RESID 100 (S): CA 58.854 58.854 60.122 -1.268 RESID 100 (S): CB 64.005 64.005 63.425 0.580 RESID 100 (S): H 7.671 7.671 8.917 -1.246 RESID 101 (D): N 115.977 115.977 117.968 -1.991 RESID 101 (D): HA 4.604 4.604 4.655 -0.051 RESID 101 (D): CA 51.985 51.985 53.244 -1.259 RESID 101 (D): CB 40.731 40.731 39.950 0.781 RESID 101 (D): H 7.666 7.666 8.307 -0.641 RESID 102 (L): N 117.011 117.011 121.186 -4.175 RESID 102 (L): HA 4.529 4.529 4.659 -0.130 RESID 102 (L): CA 54.199 54.199 54.051 0.148 RESID 102 (L): CB 44.314 44.314 41.949 2.365 RESID 102 (L): H 6.296 6.296 7.273 -0.977 RESID 103 (I): HA 4.290 4.290 4.082 0.208 RESID 103 (I): H 8.495 8.495 8.332 0.163 RESID 104 (N): HA 4.712 4.712 4.626 0.086 RESID 104 (N): CA 53.430 53.430 53.238 0.192 RESID 104 (N): CB 38.660 38.660 38.860 -0.200 RESID 104 (N): H 8.043 8.043 8.197 -0.154 RESID 105 (L): HA 5.089 5.089 4.162 0.927 RESID 105 (L): CA 53.310 53.310 55.926 -2.616 RESID 105 (L): CB 46.215 46.215 41.243 4.972 RESID 105 (L): H 8.469 8.469 8.842 -0.373 RESID 106 (K): HA 4.286 4.286 4.389 -0.103 RESID 106 (K): CA 56.840 56.840 56.667 0.173 RESID 106 (K): CB 32.830 32.830 31.817 1.013 RESID 106 (K): H 9.287 9.287 8.399 0.888 RESID 107 (S): N 118.638 118.638 115.203 3.435 RESID 107 (S): HA 3.986 3.986 4.108 -0.122 RESID 107 (S): CA 58.570 58.570 62.020 -3.450 RESID 107 (S): H 8.600 8.600 8.456 0.144 RESID 108 (K): N 118.990 118.990 119.292 -0.302 RESID 108 (K): HA 3.960 3.960 4.295 -0.335 RESID 108 (K): CA 59.433 59.433 58.592 0.841 RESID 108 (K): CB 31.959 31.959 32.315 -0.356 RESID 108 (K): H 6.275 6.275 8.264 -1.989 RESID 109 (I): N 118.431 118.431 121.167 -2.736 RESID 109 (I): HA 3.862 3.862 3.868 -0.006 RESID 109 (I): CA 62.903 62.903 62.737 0.166 RESID 109 (I): CB 37.931 37.931 37.009 0.922 RESID 109 (I): H 6.857 6.857 7.624 -0.767 RESID 110 (I): N 119.852 119.852 119.991 -0.139 RESID 110 (I): HA 3.385 3.385 3.521 -0.136 RESID 110 (I): CA 64.875 64.875 66.121 -1.246 RESID 110 (I): CB 37.204 37.204 37.423 -0.219 RESID 110 (I): H 7.420 7.420 8.254 -0.834 RESID 111 (N): N 117.216 117.216 118.123 -0.907 RESID 111 (N): HA 4.191 4.191 4.460 -0.269 RESID 111 (N): CA 55.677 55.677 56.652 -0.975 RESID 111 (N): CB 36.734 36.734 38.251 -1.517 RESID 111 (N): H 8.428 8.428 7.974 0.454 RESID 112 (S): N 114.401 114.401 117.383 -2.982 RESID 112 (S): HA 4.319 4.319 4.229 0.090 RESID 112 (S): CA 61.571 61.571 61.836 -0.265 RESID 112 (S): CB 62.604 62.604 63.192 -0.588 RESID 112 (S): H 7.696 7.696 8.132 -0.436 RESID 113 (I): N 125.705 125.705 122.813 2.892 RESID 113 (I): HA 3.560 3.560 3.904 -0.344 RESID 113 (I): CA 65.327 65.327 63.844 1.483 RESID 113 (I): CB 38.280 38.280 36.742 1.538 RESID 113 (I): H 7.871 7.871 8.234 -0.363 RESID 114 (V): N 119.594 119.594 121.270 -1.676 RESID 114 (V): HA 3.245 3.245 3.840 -0.595 RESID 114 (V): CA 67.082 67.082 67.607 -0.525 RESID 114 (V): CB 32.242 32.242 31.416 0.826 RESID 114 (V): H 7.965 7.965 7.818 0.147 RESID 115 (D): N 115.590 115.590 120.574 -4.984 RESID 115 (D): HA 4.492 4.492 4.409 0.083 RESID 115 (D): CA 56.956 56.956 57.517 -0.561 RESID 115 (D): CB 39.678 39.678 40.594 -0.916 RESID 115 (D): H 8.170 8.170 8.154 0.016 RESID 116 (Y): N 122.848 122.848 121.646 1.202 RESID 116 (Y): HA 4.138 4.138 4.163 -0.025 RESID 116 (Y): CA 61.345 61.345 62.133 -0.788 RESID 116 (Y): CB 38.351 38.351 38.785 -0.434 RESID 116 (Y): H 8.421 8.421 8.457 -0.036 RESID 117 (F): N 118.351 118.351 120.453 -2.102 RESID 117 (F): HA 3.801 3.801 4.068 -0.267 RESID 117 (F): CA 62.315 62.315 61.837 0.478 RESID 117 (F): CB 38.226 38.226 38.915 -0.689 RESID 117 (F): H 8.552 8.552 8.627 -0.075 RESID 118 (Y): N 114.815 114.815 117.830 -3.015 RESID 118 (Y): HA 4.041 4.041 3.853 0.188 RESID 118 (Y): CA 61.353 61.353 62.362 -1.009 RESID 118 (Y): CB 36.770 36.770 37.890 -1.120 RESID 118 (Y): H 7.819 7.819 8.647 -0.828 RESID 119 (C): N 120.627 120.627 118.810 1.817 RESID 119 (C): HA 4.094 4.094 4.000 0.094 RESID 119 (C): CA 62.453 62.453 62.915 -0.462 RESID 119 (C): CB 25.998 25.998 26.915 -0.917 RESID 119 (C): H 8.122 8.122 8.080 0.042 RESID 120 (I): N 119.206 119.206 120.294 -1.088 RESID 120 (I): HA 3.726 3.726 3.379 0.347 RESID 120 (I): CA 63.327 63.327 65.252 -1.925 RESID 120 (I): CB 36.492 36.492 37.685 -1.193 RESID 120 (I): H 8.171 8.171 8.015 0.156 RESID 121 (K): N 121.531 121.531 120.289 1.242 RESID 121 (K): HA 3.726 3.726 4.269 -0.543 RESID 121 (K): CA 56.852 56.852 58.143 -1.291 RESID 121 (K): CB 31.927 31.927 31.072 0.855 RESID 121 (K): H 7.938 7.938 7.892 0.046 RESID 122 (A): N 117.855 117.855 122.430 -4.575 RESID 122 (A): HA 4.048 4.048 4.111 -0.062 RESID 122 (A): CA 53.574 53.574 54.538 -0.964 RESID 122 (A): CB 18.026 18.026 18.469 -0.443 RESID 122 (A): H 7.170 7.170 7.880 -0.710 RESID 123 (K): N 116.107 116.107 117.189 -1.082 RESID 123 (K): HA 4.231 4.231 4.234 -0.003 RESID 123 (K): CA 57.413 57.413 57.593 -0.180 RESID 123 (K): CB 33.662 33.662 33.369 0.293 RESID 123 (K): H 7.107 7.107 7.685 -0.578 RESID 124 (T): N 113.283 113.283 117.126 -3.843 RESID 124 (T): HA 4.622 4.622 4.727 -0.105 RESID 124 (T): CA 57.443 57.443 59.485 -2.042 RESID 124 (T): CB 69.312 69.312 69.758 -0.446 RESID 124 (T): H 8.475 8.475 7.899 0.577 RESID 125 (P): HA 4.612 4.612 4.344 0.268 RESID 125 (P): CA 64.175 64.175 64.363 -0.188 RESID 125 (P): CB 31.958 31.958 32.007 -0.049 RESID 126 (D): N 115.073 115.073 117.992 -2.919 RESID 126 (D): HA 4.401 4.401 4.454 -0.053 RESID 126 (D): CA 53.385 53.385 55.278 -1.893 RESID 126 (D): CB 39.485 39.485 40.768 -1.283 RESID 126 (D): H 8.228 8.228 8.337 -0.109 RESID 127 (V): N 120.369 120.369 119.425 0.944 RESID 127 (V): HA 3.456 3.456 3.775 -0.319 RESID 127 (V): CA 64.922 64.922 63.602 1.321 RESID 127 (V): CB 31.670 31.670 31.904 -0.234 RESID 127 (V): H 7.533 7.533 7.283 0.250 RESID 128 (E): N 124.563 124.563 126.015 -1.452 RESID 128 (E): HA 4.396 4.396 4.524 -0.128 RESID 128 (E): CA 55.677 55.677 56.801 -1.124 RESID 128 (E): CB 33.491 33.491 31.681 1.810 RESID 128 (E): H 8.394 8.394 8.405 -0.011 RESID 129 (A): N 120.240 120.240 119.854 0.386 RESID 129 (A): HA 4.746 4.746 4.740 0.006 RESID 129 (A): CA 50.489 50.489 50.365 0.124 RESID 129 (A): CB 22.559 22.559 23.039 -0.480 RESID 129 (A): H 8.072 8.072 8.426 -0.354 RESID 130 (L): N 121.224 121.224 120.929 0.295 RESID 130 (L): HA 5.239 5.239 5.036 0.203 RESID 130 (L): CA 52.689 52.689 54.136 -1.448 RESID 130 (L): CB 49.147 49.147 46.675 2.472 RESID 130 (L): H 9.174 9.174 8.713 0.461 RESID 131 (A): N 130.500 130.500 128.411 2.089 RESID 131 (A): HA 4.968 4.968 4.856 0.112 RESID 131 (A): CA 50.489 50.489 50.451 0.038 RESID 131 (A): CB 20.076 20.076 22.548 -2.472 RESID 131 (A): H 9.010 9.010 9.185 -0.175 RESID 132 (V): N 122.575 122.575 124.251 -1.676 RESID 132 (V): HA 4.719 4.719 4.848 -0.129 RESID 132 (V): CA 61.996 61.996 60.941 1.055 RESID 132 (V): CB 31.226 31.226 33.017 -1.791 RESID 132 (V): H 7.451 7.451 8.712 -1.261 RESID 133 (M): N 127.214 127.214 126.345 0.869 RESID 133 (M): HA 5.283 5.283 5.229 0.054 RESID 133 (M): CA 53.187 53.187 54.421 -1.234 RESID 133 (M): CB 37.536 37.536 36.866 0.670 RESID 133 (M): H 9.226 9.226 9.047 0.179 RESID 134 (I): N 119.296 119.296 113.616 5.680 RESID 134 (I): HA 5.301 5.301 4.875 0.426 RESID 134 (I): CA 57.053 57.053 57.719 -0.666 RESID 134 (I): CB 41.972 41.972 40.727 1.244 RESID 134 (I): H 9.242 9.242 8.036 1.206 RESID 135 (P): HA 4.615 4.615 4.523 0.092 RESID 135 (P): CA 63.400 63.400 62.940 0.460 RESID 135 (P): CB 32.401 32.401 32.243 0.158 RESID 136 (K): N 123.856 123.856 123.596 0.260 RESID 136 (K): HA 3.872 3.872 3.930 -0.058 RESID 136 (K): CA 59.501 59.501 58.402 1.099 RESID 136 (K): CB 32.343 32.343 32.001 0.342 RESID 136 (K): H 8.483 8.483 8.712 -0.229 RESID 137 (E): N 116.091 116.091 115.986 0.105 RESID 137 (E): HA 4.091 4.091 4.128 -0.037 RESID 137 (E): CA 58.346 58.346 58.540 -0.194 RESID 137 (E): CB 28.428 28.428 29.624 -1.196 RESID 137 (E): H 9.133 9.133 8.372 0.761 RESID 138 (K): N 116.786 116.786 114.447 2.339 RESID 138 (K): HA 4.228 4.228 4.317 -0.089 RESID 138 (K): CA 54.977 54.977 56.252 -1.274 RESID 138 (K): CB 32.702 32.702 33.180 -0.478 RESID 138 (K): H 7.774 7.774 7.532 0.242 RESID 139 (Y): N 122.480 122.480 125.522 -3.042 RESID 139 (Y): HA 4.613 4.613 4.276 0.337 RESID 139 (Y): CA 55.646 55.646 57.894 -2.248 RESID 139 (Y): CB 40.911 40.911 38.887 2.024 RESID 139 (Y): H 7.655 7.655 7.504 0.151 RESID 140 (P): HA 4.251 4.251 4.170 0.081 RESID 140 (P): CA 63.487 63.487 64.688 -1.201 RESID 140 (P): CB 31.343 31.343 31.968 -0.625 RESID 141 (N): N 116.401 116.401 111.430 4.971 RESID 141 (N): HA 4.789 4.789 5.021 -0.232 RESID 141 (N): CA 51.804 51.804 51.174 0.630 RESID 141 (N): CB 38.580 38.580 39.315 -0.735 RESID 141 (N): H 7.696 7.696 7.792 -0.096 RESID 142 (P): HA 4.425 4.425 4.741 -0.316 RESID 142 (P): CA 63.300 63.300 63.229 0.071 RESID 142 (P): CB 31.635 31.635 30.315 1.320 RESID 143 (S): H 8.316 8.316 8.758 -0.442 RESID 145 (D): HA 4.620 4.620 4.388 0.232 RESID 145 (D): CA 54.520 54.520 55.372 -0.852 RESID 145 (D): CB 40.700 40.700 40.067 0.633 RESID 145 (D): H 8.356 8.356 7.925 0.431 RESID 146 (F): HA 4.624 4.624 4.696 -0.072 RESID 146 (F): CA 58.250 58.250 56.807 1.443 RESID 146 (F): H 8.446 8.446 7.740 0.706 RESID 147 (N): HA 4.710 4.710 4.573 0.137 RESID 147 (N): CA 53.430 53.430 52.581 0.849 RESID 147 (N): CB 38.660 38.660 39.070 -0.410 RESID 147 (N): H 8.396 8.396 8.027 0.369 RESID 148 (G): CA 45.355 45.355 44.650 0.705 RESID 148 (G): H 9.112 9.112 8.151 0.961 RESID 149 (L): N 121.919 121.919 123.351 -1.432 RESID 149 (L): HA 4.948 4.948 4.378 0.570 RESID 149 (L): CA 53.188 53.188 54.513 -1.325 RESID 149 (L): CB 45.563 45.563 42.635 2.928 RESID 149 (L): H 7.665 7.665 8.065 -0.400 RESID 150 (V): N 121.919 121.919 118.812 3.107 RESID 150 (V): HA 4.591 4.591 4.583 0.008 RESID 150 (V): CA 58.216 58.216 58.186 0.030 RESID 150 (V): CB 34.491 34.491 33.506 0.985 RESID 150 (V): H 9.516 9.516 8.470 1.046 RESID 151 (P): HA 4.769 4.769 4.657 0.112 RESID 151 (P): CA 63.308 63.308 62.683 0.625 RESID 151 (P): CB 31.701 31.701 32.307 -0.606 RESID 152 (A): N 123.469 123.469 125.042 -1.573 RESID 152 (A): HA 4.302 4.302 4.677 -0.375 RESID 152 (A): CA 52.261 52.261 51.946 0.315 RESID 152 (A): CB 20.082 20.082 20.672 -0.590 RESID 152 (A): H 8.450 8.450 8.822 -0.372 RESID 153 (G): N 102.053 102.053 106.746 -4.693 RESID 153 (G): CA 45.349 45.349 45.553 -0.204 RESID 153 (G): H 8.112 8.112 7.463 0.649 RESID 154 (I): N 116.269 116.269 120.707 -4.438 RESID 154 (I): HA 4.979 4.979 4.604 0.375 RESID 154 (I): CA 59.505 59.505 60.353 -0.848 RESID 154 (I): CB 41.582 41.582 39.992 1.590 RESID 154 (I): H 6.960 6.960 8.244 -1.284 RESID 155 (N): N 122.369 122.369 123.674 -1.305 RESID 155 (N): HA 5.460 5.460 5.115 0.345 RESID 155 (N): CA 51.908 51.908 51.535 0.373 RESID 155 (N): CB 42.687 42.687 42.305 0.382 RESID 155 (N): H 8.647 8.647 8.893 -0.246 RESID 156 (V): N 121.209 121.209 121.303 -0.094 RESID 156 (V): HA 4.619 4.619 4.618 0.001 RESID 156 (V): CA 61.320 61.320 60.683 0.637 RESID 156 (V): CB 32.484 32.484 33.970 -1.486 RESID 156 (V): H 9.138 9.138 8.815 0.323 RESID 157 (V): N 123.122 123.122 120.412 2.710 RESID 157 (V): HA 4.352 4.352 4.570 -0.218 RESID 157 (V): CA 59.461 59.461 58.992 0.469 RESID 157 (V): CB 34.948 34.948 34.799 0.149 RESID 157 (V): H 8.307 8.307 8.703 -0.396 RESID 158 (S): N 117.209 117.209 116.261 0.948 RESID 158 (S): HA 4.634 4.634 4.913 -0.279 RESID 158 (S): CA 58.404 58.404 54.995 3.409 RESID 158 (S): CB 62.493 62.493 63.307 -0.814 RESID 158 (S): H 8.989 8.989 7.873 1.116 RESID 159 (P): HA 4.665 4.665 4.706 -0.041 RESID 159 (P): CA 61.827 61.827 62.804 -0.977 RESID 159 (P): CB 27.797 27.797 30.370 -2.573 RESID 160 (K): N 123.495 123.495 120.988 2.507 RESID 160 (K): HA 4.381 4.381 4.624 -0.243 RESID 160 (K): CA 54.045 54.045 53.850 0.195 RESID 160 (K): CB 34.517 34.517 34.663 -0.146 RESID 160 (K): H 8.182 8.182 8.188 -0.006 RESID 161 (H): HA 4.574 4.574 4.581 -0.007 RESID 161 (H): CA 55.931 55.931 55.441 0.490 RESID 161 (H): CB 30.982 30.982 31.095 -0.112 RESID 161 (H): H 8.276 8.276 8.344 -0.068 RESID 162 (G): CA 45.330 45.330 44.414 0.916 RESID 162 (G): H 8.366 8.366 7.850 0.516 RESID 163 (Y): HA 4.166 4.166 4.702 -0.536 RESID 163 (Y): CA 59.090 59.090 57.887 1.203 RESID 163 (Y): CB 38.282 38.282 39.812 -1.530 RESID 163 (Y): H 8.396 8.396 8.357 0.039 RESID 164 (Q): N 125.333 125.333 121.011 4.322 RESID 164 (Q): HA 4.390 4.390 4.723 -0.333 RESID 164 (Q): CA 53.771 53.771 54.628 -0.857 RESID 164 (Q): CB 30.506 30.506 32.060 -1.554 RESID 164 (Q): H 7.442 7.442 8.449 -1.007 RESID 165 (K): N 124.316 124.316 122.813 1.503 RESID 165 (K): HA 4.068 4.068 4.284 -0.216 RESID 165 (K): CA 57.149 57.149 56.155 0.994 RESID 165 (K): CB 31.809 31.809 33.536 -1.727 RESID 165 (K): H 8.743 8.743 9.041 -0.298 RESID 166 (E): N 130.650 130.650 125.619 5.031 RESID 166 (E): HA 4.984 4.984 4.747 0.237 RESID 166 (E): CA 54.657 54.657 54.458 0.199 RESID 166 (E): CB 33.976 33.976 32.809 1.167 RESID 166 (E): H 8.373 8.373 8.727 -0.354 RESID 167 (E): N 125.631 125.631 124.468 1.163 RESID 167 (E): HA 4.721 4.721 4.663 0.058 RESID 167 (E): CA 54.138 54.138 54.406 -0.268 RESID 167 (E): CB 32.866 32.866 32.285 0.581 RESID 167 (E): H 8.147 8.147 8.950 -0.803 RESID 168 (I): N 119.469 119.469 121.362 -1.893 RESID 168 (I): HA 5.014 5.014 4.875 0.139 RESID 168 (I): CA 59.756 59.756 59.412 0.344 RESID 168 (I): CB 40.697 40.697 39.246 1.451 RESID 168 (I): H 8.701 8.701 8.518 0.183 RESID 169 (M): N 126.600 126.600 127.833 -1.233 RESID 169 (M): HA 4.477 4.477 4.851 -0.374 RESID 169 (M): CA 53.990 53.990 54.120 -0.130 RESID 169 (M): CB 35.624 35.624 36.237 -0.613 RESID 169 (M): H 8.572 8.572 9.226 -0.654 RESID 170 (V): N 127.817 127.817 125.340 2.477 RESID 170 (V): HA 4.669 4.669 4.999 -0.330 RESID 170 (V): CA 61.385 61.385 60.711 0.674 RESID 170 (V): CB 32.155 32.155 32.961 -0.806 RESID 170 (V): H 8.467 8.467 8.320 0.147 RESID 171 (I): N 123.817 123.817 122.837 0.980 RESID 171 (I): HA 4.530 4.530 4.722 -0.192 RESID 171 (I): CA 59.261 59.261 58.859 0.402 RESID 171 (I): CB 40.834 40.834 41.410 -0.576 RESID 171 (I): H 8.670 8.670 8.224 0.446 RESID 172 (D): N 121.727 121.727 117.893 3.834 RESID 172 (D): HA 4.706 4.706 4.634 0.072 RESID 172 (D): CA 52.445 52.445 53.288 -0.843 RESID 172 (D): CB 40.420 40.420 41.745 -1.325 RESID 172 (D): H 8.338 8.338 8.489 -0.151 RESID 173 (E): N 117.527 117.527 119.826 -2.299 RESID 173 (E): HA 4.426 4.426 4.428 -0.002 RESID 173 (E): CA 54.088 54.088 55.279 -1.191 RESID 173 (E): CB 33.002 33.002 30.804 2.198 RESID 173 (E): H 7.064 7.064 8.003 -0.939 RESID 174 (L): N 120.885 120.885 122.163 -1.278 RESID 174 (L): HA 4.222 4.222 4.470 -0.248 RESID 174 (L): CA 54.938 54.938 54.047 0.891 RESID 174 (L): CB 41.212 41.212 42.921 -1.709 RESID 174 (L): H 8.381 8.381 8.408 -0.027 RESID 175 (I): N 126.439 126.439 116.714 9.725 RESID 175 (I): HA 4.455 4.455 4.369 0.086 RESID 175 (I): CA 60.295 60.295 58.799 1.496 RESID 175 (I): CB 40.030 40.030 40.939 -0.909 RESID 175 (I): H 6.744 6.744 7.473 -0.729 RESID 176 (F): HA 4.624 4.624 4.706 -0.082 RESID 176 (F): CA 58.250 58.250 57.251 0.999 RESID 176 (F): H 8.446 8.446 8.449 -0.003 RESID 177 (N): HA 4.710 4.710 4.931 -0.221 RESID 177 (N): CA 53.430 53.430 53.961 -0.530 RESID 177 (N): CB 38.660 38.660 39.697 -1.037 RESID 177 (N): H 8.396 8.396 8.717 -0.321 RESID 178 (I): HA 3.921 3.921 3.951 -0.030 RESID 178 (I): H 8.286 8.286 7.912 0.374 RESID 179 (N): HA 4.826 4.826 4.859 -0.033 RESID 179 (N): CA 53.430 53.430 53.630 -0.200 RESID 179 (N): CB 41.458 41.458 41.116 0.342 RESID 179 (N): H 8.552 8.552 8.748 -0.196 RESID 180 (T): N 109.911 109.911 112.226 -2.315 RESID 180 (T): HA 4.763 4.763 4.674 0.089 RESID 180 (T): CA 59.450 59.450 60.824 -1.374 RESID 180 (T): CB 73.234 73.234 71.760 1.474 RESID 180 (T): H 8.459 8.459 7.923 0.536 RESID 181 (K): N 126.333 126.333 121.772 4.561 RESID 181 (K): HA 3.870 3.870 4.030 -0.160 RESID 181 (K): CA 59.578 59.578 59.218 0.360 RESID 181 (K): CB 32.397 32.397 31.793 0.604 RESID 181 (K): H 9.532 9.532 8.905 0.627 RESID 182 (D): HA 4.624 4.624 4.373 0.251 RESID 182 (D): CA 57.144 57.144 57.663 -0.518 RESID 182 (D): CB 41.776 41.776 40.191 1.585 RESID 182 (D): H 8.445 8.445 8.573 -0.128 RESID 183 (D): N 121.015 121.015 120.704 0.311 RESID 183 (D): HA 4.549 4.549 4.352 0.197 RESID 183 (D): CA 56.970 56.970 57.042 -0.072 RESID 183 (D): CB 41.745 41.745 40.630 1.115 RESID 183 (D): H 7.791 7.791 7.764 0.027 RESID 184 (L): N 119.693 119.693 121.942 -2.249 RESID 184 (L): HA 3.958 3.958 3.968 -0.010 RESID 184 (L): CA 57.895 57.895 58.038 -0.144 RESID 184 (L): CB 41.418 41.418 41.859 -0.441 RESID 184 (L): H 7.540 7.540 7.908 -0.368 RESID 185 (K): N 118.302 118.302 119.360 -1.058 RESID 185 (K): HA 4.095 4.095 4.216 -0.121 RESID 185 (K): CA 58.644 58.644 59.330 -0.686 RESID 185 (K): CB 31.609 31.609 32.319 -0.711 RESID 185 (K): H 7.488 7.488 8.132 -0.644 RESID 186 (L): N 120.756 120.756 119.999 0.757 RESID 186 (L): HA 4.065 4.065 3.943 0.121 RESID 186 (L): CA 57.496 57.496 57.684 -0.189 RESID 186 (L): CB 41.197 41.197 41.670 -0.474 RESID 186 (L): H 7.462 7.462 8.152 -0.690 RESID 187 (A): N 119.852 119.852 120.835 -0.983 RESID 187 (A): HA 3.778 3.778 3.713 0.065 RESID 187 (A): CA 54.941 54.941 55.147 -0.205 RESID 187 (A): CB 19.228 19.228 18.345 0.883 RESID 187 (A): H 8.406 8.406 8.184 0.222 RESID 188 (E): N 115.977 115.977 118.278 -2.301 RESID 188 (E): HA 3.721 3.721 4.000 -0.279 RESID 188 (E): CA 59.852 59.852 58.643 1.209 RESID 188 (E): CB 29.545 29.545 29.260 0.285 RESID 188 (E): H 7.961 7.961 8.015 -0.054 RESID 189 (M): N 116.365 116.365 119.376 -3.011 RESID 189 (M): HA 4.070 4.070 4.075 -0.005 RESID 189 (M): CA 58.132 58.132 59.514 -1.382 RESID 189 (M): CB 32.095 32.095 32.709 -0.614 RESID 189 (M): H 7.425 7.425 8.182 -0.757 RESID 190 (L): N 119.569 119.569 118.794 0.775 RESID 190 (L): HA 3.976 3.976 4.113 -0.137 RESID 190 (L): CA 57.053 57.053 58.189 -1.136 RESID 190 (L): CB 42.070 42.070 40.487 1.583 RESID 190 (L): H 7.997 7.997 8.060 -0.063 RESID 191 (L): N 119.445 119.445 120.174 -0.729 RESID 191 (L): HA 4.097 4.097 3.900 0.197 RESID 191 (L): CA 56.930 56.930 57.979 -1.049 RESID 191 (L): CB 41.898 41.898 41.250 0.648 RESID 191 (L): H 8.042 8.042 7.500 0.542 RESID 192 (K): N 118.873 118.873 119.339 -0.466 RESID 192 (K): HA 4.211 4.211 4.002 0.209 RESID 192 (K): CA 58.631 58.631 59.350 -0.719 RESID 192 (K): CB 32.149 32.149 32.441 -0.292 RESID 192 (K): H 7.810 7.810 7.761 0.049 RESID 193 (K): HA 4.191 4.191 4.068 0.123 RESID 193 (K): CA 57.242 57.242 58.704 -1.462 RESID 193 (K): CB 32.283 32.283 31.900 0.383 RESID 193 (K): H 8.189 8.189 8.253 -0.064 RESID 194 (D): N 119.336 119.336 120.045 -0.709 RESID 194 (D): HA 4.647 4.647 4.509 0.138 RESID 194 (D): CA 54.426 54.426 56.430 -2.004 RESID 194 (D): CB 41.215 41.215 40.804 0.411 RESID 194 (D): H 7.893 7.893 8.184 -0.291 RESID 195 (G): N 108.357 108.357 106.429 1.928 RESID 195 (G): CA 45.373 45.373 44.972 0.401 RESID 195 (G): H 8.015 8.015 7.840 0.175 N HA C CA CB H RESID 3 (A): -3.946 1.023 ----- -0.783 2.959 -0.200 RESID 4 (L): -2.993 -0.106 ----- -0.841 0.680 0.890 RESID 5 (I): -3.259 0.426 ----- -1.015 0.064 0.147 RESID 6 (M): -0.263 -1.015 ----- 0.594 -1.557 0.544 RESID 7 (A): 4.731 -0.179 ----- 1.130 -2.774 -0.397 RESID 8 (G): -0.842 ----- ----- 0.223 ----- -0.642 RESID 20 (P): ----- -0.036 ----- 0.839 0.342 ----- RESID 21 (L): -7.694 0.093 ----- -1.484 -0.058 -0.357 RESID 22 (I): 1.389 -0.193 ----- -0.144 -0.022 0.260 RESID 23 (K): -2.388 -0.349 ----- -0.191 -1.311 -0.191 RESID 24 (L): -0.070 -0.026 ----- -0.243 0.884 -0.080 RESID 25 (C): ----- -0.145 ----- -0.659 -0.596 -0.945 RESID 26 (G): ----- ----- ----- 0.494 ----- 0.172 RESID 27 (R): -1.368 0.082 ----- -0.832 -1.040 -0.113 RESID 28 (C): 1.926 -0.303 ----- -0.795 -0.951 -0.386 RESID 29 (L): 2.050 0.126 ----- 0.355 -0.556 0.396 RESID 30 (I): -6.268 0.610 ----- -1.446 0.335 1.255 RESID 31 (D): 2.503 -0.195 ----- -0.080 -0.563 -0.424 RESID 32 (Y): -3.684 -0.161 ----- -0.638 -1.834 -0.245 RESID 33 (V): -0.855 0.267 ----- -2.001 1.006 -0.589 RESID 34 (V): -2.616 -0.428 ----- 0.716 1.237 -0.465 RESID 35 (S): -6.000 -0.101 ----- -0.124 -0.344 -0.707 RESID 36 (P): ----- 0.018 ----- -0.594 -1.310 ----- RESID 37 (L): -0.176 -0.209 ----- 0.167 -0.094 -0.602 RESID 38 (L): 2.358 0.015 ----- -0.443 0.009 -0.242 RESID 39 (K): 0.242 0.259 ----- -1.489 0.130 -0.889 RESID 40 (S): 0.906 0.271 ----- 0.829 1.258 -0.194 RESID 41 (K): -6.573 0.179 ----- -0.453 0.691 0.461 RESID 42 (V): 6.410 -0.069 ----- 1.642 -0.892 0.709 RESID 43 (N): -0.630 0.218 ----- -0.181 -1.408 -0.813 RESID 44 (N): 1.812 0.038 ----- 0.112 -1.604 0.436 RESID 45 (I): 0.739 -0.367 ----- 1.646 2.778 -0.320 RESID 46 (F): -0.409 -0.114 ----- -0.826 -0.085 -0.060 RESID 47 (I): -3.472 -0.076 ----- 0.285 -0.299 -0.106 RESID 48 (A): -1.227 -0.080 ----- 0.203 -0.864 -0.190 RESID 49 (T): -2.928 -0.829 ----- 0.403 -1.167 -0.397 RESID 50 (S): -0.876 -0.265 ----- 1.688 3.124 -0.059 RESID 51 (P): ----- 0.012 ----- -0.610 -0.318 ----- RESID 52 (N): -3.703 -0.115 ----- -0.290 0.411 -0.422 RESID 53 (T): -0.424 0.086 ----- -1.087 -0.433 0.252 RESID 54 (P): ----- -0.307 ----- 2.945 -0.653 ----- RESID 55 (K): 2.461 -0.322 ----- 1.125 -2.919 2.819 RESID 56 (T): 6.431 -0.253 ----- 0.798 -1.036 1.629 RESID 57 (K): 0.513 -0.301 ----- 0.106 -1.072 -0.321 RESID 58 (E): -0.744 -0.092 ----- -0.060 1.006 -1.213 RESID 59 (Y): -1.424 0.112 ----- -0.382 0.044 0.551 RESID 60 (I): 0.155 0.050 ----- -2.880 -1.706 -0.223 RESID 61 (N): -3.097 0.034 ----- -1.480 -0.117 -0.382 RESID 62 (S): -2.724 0.161 ----- -1.640 0.407 -0.167 RESID 63 (A): -1.245 0.025 ----- -0.133 -0.115 0.970 RESID 64 (Y): -2.838 0.125 ----- 0.368 -0.327 -0.338 RESID 65 (K): -0.924 -0.215 ----- -0.302 -0.407 -0.806 RESID 66 (D): -2.248 0.014 ----- 1.198 -0.280 0.303 RESID 67 (Y): 0.367 0.356 ----- -0.456 -0.775 0.208 RESID 68 (K): ----- 0.002 ----- -1.255 -0.787 -0.691 RESID 69 (N): -2.367 -0.170 ----- -0.314 -1.772 0.449 RESID 70 (I): -2.078 0.281 ----- -0.548 -0.426 -0.423 RESID 71 (V): -0.322 0.023 ----- -0.164 0.224 -0.648 RESID 72 (V): -0.537 0.238 ----- 0.748 -1.302 0.217 RESID 73 (I): 0.908 -0.353 ----- 0.366 -1.075 -0.081 RESID 74 (D): 0.898 -0.731 ----- 0.789 -0.864 -0.179 RESID 75 (T): -3.111 0.138 ----- -1.152 0.218 -0.484 RESID 76 (S): -3.103 -0.013 ----- 0.095 -0.383 1.389 RESID 77 (G): -0.487 ----- ----- -0.269 ----- -0.077 RESID 78 (K): -3.954 -0.007 ----- -0.059 -0.295 1.145 RESID 79 (G): -1.068 ----- ----- 0.357 ----- -1.246 RESID 80 (Y): ----- -0.009 ----- 0.896 0.105 -0.030 RESID 81 (I): 0.171 -0.003 ----- -1.752 -0.032 -0.105 RESID 82 (E): 1.493 0.031 ----- 0.564 -0.500 0.549 RESID 83 (D): -0.131 0.030 ----- -0.125 -1.632 0.278 RESID 84 (L): 1.506 -0.151 ----- 0.548 0.574 0.351 RESID 85 (N): -1.190 0.275 ----- -0.777 0.072 -0.353 RESID 86 (E): -1.995 0.124 ----- -0.980 0.645 -0.260 RESID 87 (C): -2.310 0.239 ----- -3.820 1.124 -0.640 RESID 88 (I): -0.371 -0.684 ----- 1.163 1.167 -1.232 RESID 89 (G): -4.822 ----- ----- -1.407 ----- 0.204 RESID 90 (Y): -2.219 -0.485 ----- -1.823 -2.057 0.208 RESID 91 (F): 0.398 0.242 ----- -2.085 2.988 -0.210 RESID 92 (S): ----- 0.034 ----- ----- ----- -0.024 RESID 93 (E): 1.638 0.067 ----- 0.500 -1.599 0.301 RESID 94 (P): ----- 0.209 ----- 1.120 -0.839 ----- RESID 95 (F): 4.170 -0.123 ----- -1.118 1.014 0.283 RESID 96 (L): 1.379 -0.453 ----- -0.037 1.518 -0.707 RESID 97 (V): 4.316 0.487 ----- -0.180 -0.202 0.431 RESID 98 (V): 1.962 0.129 ----- 0.478 0.195 0.792 RESID 99 (S): 2.382 -0.302 ----- 1.196 -1.141 -1.032 RESID 100 (S): -6.575 -0.284 ----- -1.268 0.580 -1.246 RESID 101 (D): -1.991 -0.051 ----- -1.259 0.781 -0.641 RESID 102 (L): -4.175 -0.130 ----- 0.148 2.365 -0.977 RESID 103 (I): ----- 0.208 ----- ----- ----- 0.163 RESID 104 (N): ----- 0.086 ----- 0.192 -0.200 -0.154 RESID 105 (L): ----- 0.927 ----- -2.616 4.972 -0.373 RESID 106 (K): ----- -0.103 ----- 0.173 1.013 0.888 RESID 107 (S): 3.435 -0.122 ----- -3.450 ----- 0.144 RESID 108 (K): -0.302 -0.335 ----- 0.841 -0.356 -1.989 RESID 109 (I): -2.736 -0.006 ----- 0.166 0.922 -0.767 RESID 110 (I): -0.139 -0.136 ----- -1.246 -0.219 -0.834 RESID 111 (N): -0.907 -0.269 ----- -0.975 -1.517 0.454 RESID 112 (S): -2.982 0.090 ----- -0.265 -0.588 -0.436 RESID 113 (I): 2.892 -0.344 ----- 1.483 1.538 -0.363 RESID 114 (V): -1.676 -0.595 ----- -0.525 0.826 0.147 RESID 115 (D): -4.984 0.083 ----- -0.561 -0.916 0.016 RESID 116 (Y): 1.202 -0.025 ----- -0.788 -0.434 -0.036 RESID 117 (F): -2.102 -0.267 ----- 0.478 -0.689 -0.075 RESID 118 (Y): -3.015 0.188 ----- -1.009 -1.120 -0.828 RESID 119 (C): 1.817 0.094 ----- -0.462 -0.917 0.042 RESID 120 (I): -1.088 0.347 ----- -1.925 -1.193 0.156 RESID 121 (K): 1.242 -0.543 ----- -1.291 0.855 0.046 RESID 122 (A): -4.575 -0.062 ----- -0.964 -0.443 -0.710 RESID 123 (K): -1.082 -0.003 ----- -0.180 0.293 -0.578 RESID 124 (T): -3.843 -0.105 ----- -2.042 -0.446 0.577 RESID 125 (P): ----- 0.268 ----- -0.188 -0.049 ----- RESID 126 (D): -2.919 -0.053 ----- -1.893 -1.283 -0.109 RESID 127 (V): 0.944 -0.319 ----- 1.321 -0.234 0.250 RESID 128 (E): -1.452 -0.128 ----- -1.124 1.810 -0.011 RESID 129 (A): 0.386 0.006 ----- 0.124 -0.480 -0.354 RESID 130 (L): 0.295 0.203 ----- -1.448 2.472 0.461 RESID 131 (A): 2.089 0.112 ----- 0.038 -2.472 -0.175 RESID 132 (V): -1.676 -0.129 ----- 1.055 -1.791 -1.261 RESID 133 (M): 0.869 0.054 ----- -1.234 0.670 0.179 RESID 134 (I): 5.680 0.426 ----- -0.666 1.244 1.206 RESID 135 (P): ----- 0.092 ----- 0.460 0.158 ----- RESID 136 (K): 0.260 -0.058 ----- 1.099 0.342 -0.229 RESID 137 (E): 0.105 -0.037 ----- -0.194 -1.196 0.761 RESID 138 (K): 2.339 -0.089 ----- -1.274 -0.478 0.242 RESID 139 (Y): -3.042 0.337 ----- -2.248 2.024 0.151 RESID 140 (P): ----- 0.081 ----- -1.201 -0.625 ----- RESID 141 (N): 4.971 -0.232 ----- 0.630 -0.735 -0.096 RESID 142 (P): ----- -0.316 ----- 0.071 1.320 ----- RESID 143 (S): ----- ----- ----- ----- ----- -0.442 RESID 145 (D): ----- 0.232 ----- -0.852 0.633 0.431 RESID 146 (F): ----- -0.072 ----- 1.443 ----- 0.706 RESID 147 (N): ----- 0.137 ----- 0.849 -0.410 0.369 RESID 148 (G): ----- ----- ----- 0.705 ----- 0.961 RESID 149 (L): -1.432 0.570 ----- -1.325 2.928 -0.400 RESID 150 (V): 3.107 0.008 ----- 0.030 0.985 1.046 RESID 151 (P): ----- 0.112 ----- 0.625 -0.606 ----- RESID 152 (A): -1.573 -0.375 ----- 0.315 -0.590 -0.372 RESID 153 (G): -4.693 ----- ----- -0.204 ----- 0.649 RESID 154 (I): -4.438 0.375 ----- -0.848 1.590 -1.284 RESID 155 (N): -1.305 0.345 ----- 0.373 0.382 -0.246 RESID 156 (V): -0.094 0.001 ----- 0.637 -1.486 0.323 RESID 157 (V): 2.710 -0.218 ----- 0.469 0.149 -0.396 RESID 158 (S): 0.948 -0.279 ----- 3.409 -0.814 1.116 RESID 159 (P): ----- -0.041 ----- -0.977 -2.573 ----- RESID 160 (K): 2.507 -0.243 ----- 0.195 -0.146 -0.006 RESID 161 (H): ----- -0.007 ----- 0.490 -0.112 -0.068 RESID 162 (G): ----- ----- ----- 0.916 ----- 0.516 RESID 163 (Y): ----- -0.536 ----- 1.203 -1.530 0.039 RESID 164 (Q): 4.322 -0.333 ----- -0.857 -1.554 -1.007 RESID 165 (K): 1.503 -0.216 ----- 0.994 -1.727 -0.298 RESID 166 (E): 5.031 0.237 ----- 0.199 1.167 -0.354 RESID 167 (E): 1.163 0.058 ----- -0.268 0.581 -0.803 RESID 168 (I): -1.893 0.139 ----- 0.344 1.451 0.183 RESID 169 (M): -1.233 -0.374 ----- -0.130 -0.613 -0.654 RESID 170 (V): 2.477 -0.330 ----- 0.674 -0.806 0.147 RESID 171 (I): 0.980 -0.192 ----- 0.402 -0.576 0.446 RESID 172 (D): 3.834 0.072 ----- -0.843 -1.325 -0.151 RESID 173 (E): -2.299 -0.002 ----- -1.191 2.198 -0.939 RESID 174 (L): -1.278 -0.248 ----- 0.891 -1.709 -0.027 RESID 175 (I): 9.725 0.086 ----- 1.496 -0.909 -0.729 RESID 176 (F): ----- -0.082 ----- 0.999 ----- -0.003 RESID 177 (N): ----- -0.221 ----- -0.530 -1.037 -0.321 RESID 178 (I): ----- -0.030 ----- ----- ----- 0.374 RESID 179 (N): ----- -0.033 ----- -0.200 0.342 -0.196 RESID 180 (T): -2.315 0.089 ----- -1.374 1.474 0.536 RESID 181 (K): 4.561 -0.160 ----- 0.360 0.604 0.627 RESID 182 (D): ----- 0.251 ----- -0.518 1.585 -0.128 RESID 183 (D): 0.311 0.197 ----- -0.072 1.115 0.027 RESID 184 (L): -2.249 -0.010 ----- -0.144 -0.441 -0.368 RESID 185 (K): -1.058 -0.121 ----- -0.686 -0.711 -0.644 RESID 186 (L): 0.757 0.121 ----- -0.189 -0.474 -0.690 RESID 187 (A): -0.983 0.065 ----- -0.205 0.883 0.222 RESID 188 (E): -2.301 -0.279 ----- 1.209 0.285 -0.054 RESID 189 (M): -3.011 -0.005 ----- -1.382 -0.614 -0.757 RESID 190 (L): 0.775 -0.137 ----- -1.136 1.583 -0.063 RESID 191 (L): -0.729 0.197 ----- -1.049 0.648 0.542 RESID 192 (K): -0.466 0.209 ----- -0.719 -0.292 0.049 RESID 193 (K): ----- 0.123 ----- -1.462 0.383 -0.064 RESID 194 (D): -0.709 0.138 ----- -2.004 0.411 -0.291 RESID 195 (G): 1.928 ----- ----- 0.401 ----- 0.175 DATA CS_STAT_INFO N RMS: 2.924 ppm Count: 148 Average Difference: 0.354 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 190 Average Difference: 0.013 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 178 Average Difference: 0.223 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 166 Average Difference: 0.068 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 171 Average Difference: 0.061 +/- 0.630 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 124.638 4.738 RESID 2 (D): HA 5.596 5.596 5.364 0.232 RESID 2 (D): CA 53.836 53.836 53.701 0.135 RESID 2 (D): CB 43.829 43.829 44.252 -0.423 RESID 2 (D): H 9.699 9.699 8.376 1.323 RESID 3 (A): N 118.044 118.044 121.497 -3.453 RESID 3 (A): HA 5.754 5.754 5.006 0.748 RESID 3 (A): CA 49.866 49.866 50.564 -0.698 RESID 3 (A): CB 24.963 24.963 22.485 2.478 RESID 3 (A): H 8.944 8.944 8.816 0.128 RESID 4 (L): N 123.662 123.662 123.925 -0.263 RESID 4 (L): HA 5.504 5.504 5.664 -0.160 RESID 4 (L): CA 52.626 52.626 53.538 -0.912 RESID 4 (L): CB 45.856 45.856 44.572 1.284 RESID 4 (L): H 9.674 9.674 8.972 0.702 RESID 5 (I): N 124.004 124.004 122.792 1.212 RESID 5 (I): HA 4.879 4.879 4.454 0.425 RESID 5 (I): CA 59.366 59.366 60.454 -1.088 RESID 5 (I): CB 38.715 38.715 38.998 -0.284 RESID 5 (I): H 9.470 9.470 9.084 0.386 RESID 6 (M): N 126.181 126.181 125.844 0.337 RESID 6 (M): HA 4.594 4.594 5.393 -0.798 RESID 6 (M): CA 54.699 54.699 54.261 0.438 RESID 6 (M): CB 32.126 32.126 32.477 -0.352 RESID 6 (M): H 8.631 8.631 8.320 0.311 RESID 7 (A): N 130.960 130.960 126.168 4.792 RESID 7 (A): HA 4.756 4.756 4.805 -0.049 RESID 7 (A): CA 51.103 51.103 51.307 -0.204 RESID 7 (A): CB 19.036 19.036 20.090 -1.054 RESID 7 (A): H 8.401 8.401 8.562 -0.161 RESID 8 (G): N 104.612 104.612 111.243 -6.631 RESID 8 (G): CA 45.373 45.373 44.930 0.443 RESID 8 (G): H 8.134 8.134 8.579 -0.445 RESID 20 (P): HA 4.249 4.249 4.375 -0.126 RESID 20 (P): CA 65.266 65.266 64.396 0.870 RESID 20 (P): CB 32.111 32.111 32.082 0.029 RESID 21 (L): N 109.333 109.333 116.401 -7.068 RESID 21 (L): HA 4.285 4.285 4.287 -0.002 RESID 21 (L): CA 52.514 52.514 53.554 -1.040 RESID 21 (L): CB 41.059 41.059 41.099 -0.040 RESID 21 (L): H 7.497 7.497 7.818 -0.321 RESID 22 (I): N 122.694 122.694 121.176 1.518 RESID 22 (I): HA 3.625 3.625 3.892 -0.267 RESID 22 (I): CA 62.818 62.818 61.941 0.877 RESID 22 (I): CB 38.046 38.046 37.991 0.055 RESID 22 (I): H 7.550 7.550 7.202 0.348 RESID 23 (K): N 124.165 124.165 127.624 -3.459 RESID 23 (K): HA 4.634 4.634 4.768 -0.134 RESID 23 (K): CA 55.008 55.008 55.504 -0.496 RESID 23 (K): CB 33.136 33.136 33.396 -0.260 RESID 23 (K): H 7.973 7.973 8.174 -0.201 RESID 24 (L): N 124.041 124.041 125.843 -1.802 RESID 24 (L): HA 4.688 4.688 4.761 -0.073 RESID 24 (L): CA 53.800 53.800 54.291 -0.491 RESID 24 (L): CB 44.599 44.599 45.470 -0.871 RESID 24 (L): H 9.010 9.010 9.169 -0.159 RESID 25 (C): HA 3.989 3.989 4.154 -0.165 RESID 25 (C): CA 59.797 59.797 60.005 -0.208 RESID 25 (C): CB 26.086 26.086 25.965 0.121 RESID 25 (C): H 8.445 8.445 9.425 -0.980 RESID 26 (G): CA 45.369 45.369 45.000 0.369 RESID 26 (G): H 8.564 8.564 8.421 0.143 RESID 27 (R): N 119.594 119.594 120.163 -0.569 RESID 27 (R): HA 4.829 4.829 4.756 0.073 RESID 27 (R): CA 53.755 53.755 54.379 -0.624 RESID 27 (R): CB 32.609 32.609 33.933 -1.324 RESID 27 (R): H 7.601 7.601 8.102 -0.501 RESID 28 (C): N 121.233 121.233 119.222 2.011 RESID 28 (C): HA 4.372 4.372 4.679 -0.307 RESID 28 (C): CA 59.667 59.667 59.167 0.500 RESID 28 (C): CB 27.708 27.708 28.305 -0.597 RESID 28 (C): H 8.541 8.541 9.224 -0.683 RESID 29 (L): N 124.858 124.858 123.455 1.403 RESID 29 (L): HA 4.244 4.244 4.059 0.184 RESID 29 (L): CA 58.820 58.820 58.470 0.350 RESID 29 (L): CB 41.126 41.126 41.700 -0.574 RESID 29 (L): H 8.727 8.727 8.373 0.354 RESID 30 (I): N 113.730 113.730 120.033 -6.303 RESID 30 (I): HA 4.280 4.280 3.672 0.608 RESID 30 (I): CA 63.425 63.425 64.819 -1.394 RESID 30 (I): CB 38.230 38.230 37.279 0.951 RESID 30 (I): H 8.965 8.965 8.068 0.897 RESID 31 (D): N 123.420 123.420 121.724 1.696 RESID 31 (D): HA 4.398 4.398 4.549 -0.151 RESID 31 (D): CA 57.632 57.632 57.992 -0.360 RESID 31 (D): CB 40.161 40.161 40.911 -0.750 RESID 31 (D): H 8.086 8.086 8.382 -0.296 RESID 32 (Y): N 116.041 116.041 119.156 -3.115 RESID 32 (Y): HA 4.141 4.141 4.290 -0.149 RESID 32 (Y): CA 61.150 61.150 61.380 -0.230 RESID 32 (Y): CB 36.828 36.828 38.652 -1.824 RESID 32 (Y): H 8.007 8.007 8.376 -0.369 RESID 33 (V): N 119.618 119.618 117.086 2.532 RESID 33 (V): HA 4.027 4.027 3.804 0.223 RESID 33 (V): CA 64.307 64.307 65.222 -0.916 RESID 33 (V): CB 33.005 33.005 31.638 1.367 RESID 33 (V): H 7.584 7.584 7.888 -0.304 RESID 34 (V): N 117.527 117.527 120.475 -2.948 RESID 34 (V): HA 3.197 3.197 3.566 -0.369 RESID 34 (V): CA 67.025 67.025 66.610 0.415 RESID 34 (V): CB 31.977 31.977 30.628 1.349 RESID 34 (V): H 8.127 8.127 8.379 -0.252 RESID 35 (S): N 110.295 110.295 116.032 -5.737 RESID 35 (S): HA 4.202 4.202 4.246 -0.044 RESID 35 (S): CA 64.005 64.005 63.963 0.042 RESID 35 (S): CB 60.590 60.590 60.682 -0.092 RESID 35 (S): H 7.718 7.718 8.313 -0.595 RESID 36 (P): HA 4.292 4.292 4.248 0.044 RESID 36 (P): CA 65.311 65.311 65.877 -0.566 RESID 36 (P): CB 30.416 30.416 31.497 -1.081 RESID 37 (L): N 117.720 117.720 117.575 0.145 RESID 37 (L): HA 3.907 3.907 4.116 -0.209 RESID 37 (L): CA 57.736 57.736 57.429 0.306 RESID 37 (L): CB 41.692 41.692 41.691 0.001 RESID 37 (L): H 6.761 6.761 7.325 -0.564 RESID 38 (L): N 121.961 121.961 121.713 0.248 RESID 38 (L): HA 4.020 4.020 4.098 -0.078 RESID 38 (L): CA 57.149 57.149 58.037 -0.888 RESID 38 (L): CB 42.207 42.207 42.164 0.043 RESID 38 (L): H 8.318 8.318 8.571 -0.253 RESID 39 (K): N 115.820 115.820 114.994 0.826 RESID 39 (K): HA 4.432 4.432 4.293 0.139 RESID 39 (K): CA 55.708 55.708 56.486 -0.778 RESID 39 (K): CB 32.728 32.728 32.949 -0.221 RESID 39 (K): H 6.960 6.960 8.070 -1.110 RESID 40 (S): N 117.398 117.398 116.933 0.465 RESID 40 (S): HA 4.702 4.702 4.523 0.179 RESID 40 (S): CA 58.644 58.644 57.607 1.037 RESID 40 (S): CB 65.644 65.644 64.975 0.669 RESID 40 (S): H 7.501 7.501 7.632 -0.131 RESID 41 (K): N 114.948 114.948 119.615 -4.667 RESID 41 (K): HA 4.421 4.421 4.105 0.316 RESID 41 (K): CA 56.001 56.001 57.731 -1.730 RESID 41 (K): CB 32.160 32.160 32.552 -0.392 RESID 41 (K): H 9.057 9.057 8.575 0.482 RESID 42 (V): N 121.283 121.283 118.108 3.175 RESID 42 (V): HA 4.293 4.293 4.085 0.208 RESID 42 (V): CA 62.265 62.265 64.142 -1.877 RESID 42 (V): CB 31.859 31.859 31.986 -0.127 RESID 42 (V): H 7.920 7.920 7.387 0.533 RESID 43 (N): N 122.386 122.386 126.129 -3.743 RESID 43 (N): HA 4.881 4.881 4.573 0.308 RESID 43 (N): CA 54.629 54.629 55.205 -0.576 RESID 43 (N): CB 38.734 38.734 40.324 -1.590 RESID 43 (N): H 8.334 8.334 9.003 -0.669 RESID 44 (N): N 117.830 117.830 116.952 0.878 RESID 44 (N): HA 4.968 4.968 4.923 0.045 RESID 44 (N): CA 52.541 52.541 52.518 0.023 RESID 44 (N): CB 40.729 40.729 41.919 -1.190 RESID 44 (N): H 8.420 8.420 8.759 -0.339 RESID 45 (I): N 121.083 121.083 120.631 0.452 RESID 45 (I): HA 4.419 4.419 4.572 -0.153 RESID 45 (I): CA 60.335 60.335 58.526 1.809 RESID 45 (I): CB 40.300 40.300 37.096 3.204 RESID 45 (I): H 8.617 8.617 8.940 -0.323 RESID 46 (F): N 126.956 126.956 127.433 -0.477 RESID 46 (F): HA 5.383 5.383 5.430 -0.047 RESID 46 (F): CA 55.166 55.166 56.188 -1.022 RESID 46 (F): CB 40.822 40.822 40.767 0.055 RESID 46 (F): H 9.487 9.487 9.427 0.060 RESID 47 (I): N 121.877 121.877 125.462 -3.585 RESID 47 (I): HA 4.689 4.689 4.696 -0.007 RESID 47 (I): CA 60.513 60.513 60.164 0.349 RESID 47 (I): CB 39.388 39.388 39.467 -0.079 RESID 47 (I): H 9.123 9.123 9.261 -0.138 RESID 48 (A): N 130.572 130.572 132.124 -1.552 RESID 48 (A): HA 5.133 5.133 4.923 0.210 RESID 48 (A): CA 50.586 50.586 51.025 -0.439 RESID 48 (A): CB 19.697 19.697 20.475 -0.778 RESID 48 (A): H 8.909 8.909 8.755 0.154 RESID 49 (T): N 112.361 112.361 114.150 -1.789 RESID 49 (T): HA 4.351 4.351 5.303 -0.952 RESID 49 (T): CA 60.038 60.038 59.783 0.255 RESID 49 (T): CB 70.350 70.350 72.299 -1.949 RESID 49 (T): H 8.479 8.479 8.779 -0.300 RESID 50 (S): N 117.929 117.929 116.138 1.791 RESID 50 (S): HA 5.504 5.504 5.461 0.043 RESID 50 (S): CA 57.173 57.173 54.961 2.212 RESID 50 (S): CB 66.004 66.004 64.496 1.508 RESID 50 (S): H 8.224 8.224 8.283 -0.059 RESID 51 (P): HA 4.448 4.448 4.446 0.002 RESID 51 (P): CA 64.248 64.248 64.920 -0.672 RESID 51 (P): CB 31.454 31.454 31.925 -0.471 RESID 52 (N): N 111.328 111.328 114.754 -3.426 RESID 52 (N): HA 4.715 4.715 4.751 -0.036 RESID 52 (N): CA 53.674 53.674 54.607 -0.933 RESID 52 (N): CB 39.388 39.388 38.961 0.427 RESID 52 (N): H 8.126 8.126 8.562 -0.436 RESID 53 (T): N 111.069 111.069 110.705 0.364 RESID 53 (T): HA 4.785 4.785 4.776 0.009 RESID 53 (T): CA 58.435 58.435 59.130 -0.695 RESID 53 (T): CB 69.350 69.350 69.726 -0.376 RESID 53 (T): H 8.015 8.015 7.603 0.412 RESID 54 (P): HA 4.504 4.504 4.945 -0.441 RESID 54 (P): CA 65.108 65.108 62.368 2.740 RESID 54 (P): CB 31.351 31.351 31.822 -0.471 RESID 55 (K): N 123.727 123.727 122.328 1.399 RESID 55 (K): HA 4.165 4.165 4.464 -0.299 RESID 55 (K): CA 58.635 58.635 57.479 1.156 RESID 55 (K): CB 30.000 30.000 34.327 -4.327 RESID 55 (K): H 10.670 10.670 8.045 2.625 RESID 56 (T): N 125.333 125.333 118.727 6.606 RESID 56 (T): HA 3.891 3.891 4.132 -0.241 RESID 56 (T): CA 68.413 68.413 67.359 1.054 RESID 56 (T): CB 67.546 67.546 68.592 -1.046 RESID 56 (T): H 9.850 9.850 8.095 1.755 RESID 57 (K): N 121.681 121.681 121.587 0.094 RESID 57 (K): HA 3.710 3.710 3.928 -0.217 RESID 57 (K): CA 60.784 60.784 60.548 0.236 RESID 57 (K): CB 31.427 31.427 32.285 -0.858 RESID 57 (K): H 7.489 7.489 7.637 -0.148 RESID 58 (E): N 116.752 116.752 118.876 -2.124 RESID 58 (E): HA 3.992 3.992 4.051 -0.059 RESID 58 (E): CA 59.122 59.122 59.702 -0.580 RESID 58 (E): CB 29.750 29.750 28.776 0.974 RESID 58 (E): H 7.508 7.508 8.218 -0.710 RESID 59 (Y): N 120.756 120.756 121.368 -0.612 RESID 59 (Y): HA 4.283 4.283 4.193 0.090 RESID 59 (Y): CA 61.114 61.114 61.559 -0.445 RESID 59 (Y): CB 38.810 38.810 38.527 0.283 RESID 59 (Y): H 8.565 8.565 8.209 0.356 RESID 60 (I): N 119.251 119.251 118.822 0.429 RESID 60 (I): HA 3.516 3.516 3.598 -0.082 RESID 60 (I): CA 63.139 63.139 66.080 -2.941 RESID 60 (I): CB 35.996 35.996 37.787 -1.791 RESID 60 (I): H 8.588 8.588 8.797 -0.209 RESID 61 (N): N 115.246 115.246 118.383 -3.137 RESID 61 (N): HA 4.425 4.425 4.460 -0.035 RESID 61 (N): CA 54.931 54.931 56.251 -1.319 RESID 61 (N): CB 38.275 38.275 38.301 -0.026 RESID 61 (N): H 7.901 7.901 8.595 -0.694 RESID 62 (S): N 112.103 112.103 113.853 -1.750 RESID 62 (S): HA 4.418 4.418 4.427 -0.009 RESID 62 (S): CA 59.613 59.613 60.331 -0.718 RESID 62 (S): CB 63.530 63.530 63.694 -0.164 RESID 62 (S): H 7.519 7.519 7.638 -0.119 RESID 63 (A): N 123.469 123.469 122.481 0.988 RESID 63 (A): HA 3.896 3.896 4.159 -0.263 RESID 63 (A): CA 54.030 54.030 53.743 0.287 RESID 63 (A): CB 18.255 18.255 18.759 -0.505 RESID 63 (A): H 8.785 8.785 7.694 1.091 RESID 64 (Y): N 113.136 113.136 116.627 -3.491 RESID 64 (Y): HA 4.832 4.832 4.751 0.081 RESID 64 (Y): CA 57.011 57.011 58.144 -1.133 RESID 64 (Y): CB 36.310 36.310 38.373 -2.063 RESID 64 (Y): H 7.741 7.741 8.268 -0.527 RESID 65 (K): N 119.743 119.743 120.044 -0.301 RESID 65 (K): HA 4.075 4.075 4.034 0.041 RESID 65 (K): CA 58.575 58.575 58.833 -0.258 RESID 65 (K): CB 31.809 31.809 31.574 0.235 RESID 65 (K): H 6.710 6.710 7.949 -1.239 RESID 66 (D): N 116.236 116.236 118.139 -1.903 RESID 66 (D): HA 4.518 4.518 4.426 0.092 RESID 66 (D): CA 54.885 54.885 55.580 -0.695 RESID 66 (D): CB 40.148 40.148 41.113 -0.965 RESID 66 (D): H 8.464 8.464 8.301 0.163 RESID 67 (Y): N 120.165 120.165 118.797 1.368 RESID 67 (Y): HA 4.556 4.556 4.466 0.090 RESID 67 (Y): CA 57.157 57.157 58.374 -1.217 RESID 67 (Y): CB 37.435 37.435 39.220 -1.785 RESID 67 (Y): H 7.772 7.772 7.743 0.029 RESID 68 (K): HA 4.215 4.215 4.230 -0.015 RESID 68 (K): CA 57.142 57.142 58.008 -0.866 RESID 68 (K): CB 31.845 31.845 32.625 -0.780 RESID 68 (K): H 8.189 8.189 8.548 -0.359 RESID 69 (N): N 113.782 113.782 115.792 -2.010 RESID 69 (N): HA 4.570 4.570 4.706 -0.136 RESID 69 (N): CA 52.516 52.516 54.187 -1.671 RESID 69 (N): CB 36.781 36.781 38.273 -1.492 RESID 69 (N): H 8.694 8.694 8.317 0.377 RESID 70 (I): N 119.594 119.594 120.419 -0.825 RESID 70 (I): HA 4.926 4.926 4.706 0.220 RESID 70 (I): CA 60.076 60.076 60.510 -0.434 RESID 70 (I): CB 38.398 38.398 39.057 -0.659 RESID 70 (I): H 7.065 7.065 7.603 -0.538 RESID 71 (V): N 128.247 128.247 128.458 -0.211 RESID 71 (V): HA 4.129 4.129 4.388 -0.259 RESID 71 (V): CA 60.411 60.411 59.966 0.445 RESID 71 (V): CB 35.334 35.334 35.336 -0.002 RESID 71 (V): H 8.254 8.254 9.015 -0.761 RESID 72 (V): N 126.351 126.351 127.707 -1.356 RESID 72 (V): HA 4.757 4.757 4.697 0.060 RESID 72 (V): CA 61.504 61.504 60.712 0.792 RESID 72 (V): CB 32.003 32.003 32.900 -0.897 RESID 72 (V): H 8.400 8.400 8.439 -0.039 RESID 73 (I): N 125.755 125.755 124.257 1.498 RESID 73 (I): HA 4.300 4.300 4.673 -0.373 RESID 73 (I): CA 59.410 59.410 59.270 0.140 RESID 73 (I): CB 41.035 41.035 41.746 -0.711 RESID 73 (I): H 8.918 8.918 9.092 -0.174 RESID 74 (D): N 122.997 122.997 124.250 -1.253 RESID 74 (D): HA 4.940 4.940 5.502 -0.562 RESID 74 (D): CA 53.782 53.782 53.036 0.746 RESID 74 (D): CB 42.226 42.226 43.346 -1.120 RESID 74 (D): H 8.118 8.118 8.504 -0.386 RESID 75 (T): N 114.040 114.040 118.525 -4.485 RESID 75 (T): HA 4.825 4.825 4.669 0.156 RESID 75 (T): CA 59.764 59.764 60.845 -1.081 RESID 75 (T): CB 71.822 71.822 70.807 1.015 RESID 75 (T): H 8.584 8.584 8.609 -0.025 RESID 76 (S): N 115.619 115.619 117.905 -2.286 RESID 76 (S): HA 4.285 4.285 4.343 -0.058 RESID 76 (S): CA 60.943 60.943 60.270 0.673 RESID 76 (S): CB 62.652 62.652 62.614 0.038 RESID 76 (S): H 10.293 10.293 8.872 1.421 RESID 77 (G): N 111.069 111.069 110.917 0.152 RESID 77 (G): CA 47.014 47.014 47.322 -0.308 RESID 77 (G): H 8.437 8.437 8.245 0.192 RESID 78 (K): N 120.110 120.110 122.823 -2.713 RESID 78 (K): HA 4.084 4.084 4.098 -0.014 RESID 78 (K): CA 57.171 57.171 57.672 -0.501 RESID 78 (K): CB 32.535 32.535 32.633 -0.098 RESID 78 (K): H 8.821 8.821 8.202 0.619 RESID 79 (G): N 105.830 105.830 106.662 -0.832 RESID 79 (G): CA 44.618 44.618 44.219 0.399 RESID 79 (G): H 7.314 7.314 8.474 -1.160 RESID 80 (Y): HA 4.088 4.088 4.130 -0.042 RESID 80 (Y): CA 62.555 62.555 62.209 0.346 RESID 80 (Y): CB 38.501 38.501 38.387 0.114 RESID 80 (Y): H 8.804 8.804 8.978 -0.174 RESID 81 (I): N 117.442 117.442 117.281 0.161 RESID 81 (I): HA 3.616 3.616 3.732 -0.116 RESID 81 (I): CA 62.719 62.719 64.283 -1.564 RESID 81 (I): CB 36.908 36.908 36.840 0.068 RESID 81 (I): H 8.205 8.205 8.420 -0.215 RESID 82 (E): N 121.402 121.402 119.698 1.704 RESID 82 (E): HA 3.909 3.909 3.907 0.002 RESID 82 (E): CA 60.528 60.528 59.834 0.694 RESID 82 (E): CB 28.496 28.496 28.941 -0.445 RESID 82 (E): H 8.804 8.804 8.303 0.501 RESID 83 (D): N 120.627 120.627 121.011 -0.384 RESID 83 (D): HA 4.425 4.425 4.385 0.040 RESID 83 (D): CA 57.025 57.025 57.146 -0.121 RESID 83 (D): CB 39.565 39.565 41.088 -1.523 RESID 83 (D): H 8.672 8.672 8.307 0.365 RESID 84 (L): N 122.103 122.103 120.459 1.644 RESID 84 (L): HA 3.726 3.726 3.996 -0.270 RESID 84 (L): CA 58.644 58.644 57.949 0.695 RESID 84 (L): CB 41.418 41.418 40.912 0.506 RESID 84 (L): H 8.355 8.355 7.894 0.461 RESID 85 (N): N 116.365 116.365 117.899 -1.534 RESID 85 (N): HA 4.441 4.441 4.348 0.093 RESID 85 (N): CA 55.933 55.933 56.868 -0.935 RESID 85 (N): CB 38.236 38.236 38.348 -0.112 RESID 85 (N): H 8.225 8.225 8.384 -0.159 RESID 86 (E): N 118.561 118.561 120.442 -1.881 RESID 86 (E): HA 4.211 4.211 4.090 0.121 RESID 86 (E): CA 58.403 58.403 58.926 -0.523 RESID 86 (E): CB 30.150 30.150 29.256 0.894 RESID 86 (E): H 7.788 7.788 8.047 -0.259 RESID 87 (C): N 115.977 115.977 117.938 -1.961 RESID 87 (C): HA 4.534 4.534 4.168 0.366 RESID 87 (C): CA 60.840 60.840 64.192 -3.352 RESID 87 (C): CB 29.156 29.156 28.126 1.030 RESID 87 (C): H 7.906 7.906 8.207 -0.301 RESID 88 (I): N 117.140 117.140 117.437 -0.297 RESID 88 (I): HA 3.651 3.651 4.383 -0.732 RESID 88 (I): CA 65.618 65.618 64.271 1.347 RESID 88 (I): CB 38.409 38.409 37.203 1.206 RESID 88 (I): H 7.439 7.439 8.649 -1.210 RESID 89 (G): N 103.966 103.966 108.282 -4.316 RESID 89 (G): CA 45.438 45.438 46.936 -1.498 RESID 89 (G): H 8.076 8.076 7.888 0.188 RESID 90 (Y): N 117.134 117.134 117.366 -0.232 RESID 90 (Y): HA 3.754 3.754 4.409 -0.655 RESID 90 (Y): CA 58.747 58.747 58.028 0.719 RESID 90 (Y): CB 36.461 36.461 38.569 -2.108 RESID 90 (Y): H 7.435 7.435 7.277 0.158 RESID 91 (F): N 117.317 117.317 117.999 -0.682 RESID 91 (F): HA 4.509 4.509 4.507 0.002 RESID 91 (F): CA 56.909 56.909 57.569 -0.660 RESID 91 (F): CB 42.589 42.589 40.438 2.151 RESID 91 (F): H 7.426 7.426 7.250 0.176 RESID 92 (S): HA 4.602 4.602 4.620 -0.018 RESID 92 (S): H 8.646 8.646 8.760 -0.114 RESID 93 (E): N 121.680 121.680 120.696 0.984 RESID 93 (E): HA 4.887 4.887 4.758 0.129 RESID 93 (E): CA 53.750 53.750 53.312 0.438 RESID 93 (E): CB 31.179 31.179 32.185 -1.006 RESID 93 (E): H 8.049 8.049 7.811 0.238 RESID 94 (P): HA 4.845 4.845 4.558 0.287 RESID 94 (P): CA 64.039 64.039 63.247 0.792 RESID 94 (P): CB 31.436 31.436 32.132 -0.696 RESID 95 (F): N 121.556 121.556 119.225 2.331 RESID 95 (F): HA 5.059 5.059 5.174 -0.115 RESID 95 (F): CA 54.374 54.374 55.394 -1.020 RESID 95 (F): CB 42.574 42.574 41.897 0.677 RESID 95 (F): H 8.671 8.671 8.461 0.210 RESID 96 (L): N 121.432 121.432 121.638 -0.206 RESID 96 (L): HA 4.588 4.588 5.005 -0.417 RESID 96 (L): CA 53.868 53.868 53.412 0.456 RESID 96 (L): CB 44.598 44.598 43.810 0.788 RESID 96 (L): H 8.198 8.198 8.941 -0.743 RESID 97 (V): N 126.078 126.078 125.143 0.935 RESID 97 (V): HA 5.086 5.086 4.356 0.730 RESID 97 (V): CA 61.380 61.380 61.597 -0.217 RESID 97 (V): CB 33.388 33.388 33.816 -0.428 RESID 97 (V): H 9.421 9.421 9.094 0.327 RESID 98 (V): N 123.693 123.693 121.167 2.526 RESID 98 (V): HA 4.919 4.919 4.710 0.209 RESID 98 (V): CA 59.293 59.293 59.066 0.227 RESID 98 (V): CB 35.492 35.492 35.201 0.291 RESID 98 (V): H 9.114 9.114 7.886 1.228 RESID 99 (S): N 118.500 118.500 115.617 2.883 RESID 99 (S): HA 4.687 4.687 4.855 -0.168 RESID 99 (S): CA 58.438 58.438 57.030 1.408 RESID 99 (S): CB 63.916 63.916 64.345 -0.429 RESID 99 (S): H 7.687 7.687 8.604 -0.917 RESID 100 (S): N 111.974 111.974 118.872 -6.898 RESID 100 (S): HA 4.049 4.049 4.547 -0.498 RESID 100 (S): CA 58.854 58.854 58.957 -0.103 RESID 100 (S): CB 64.005 64.005 63.228 0.777 RESID 100 (S): H 7.671 7.671 9.141 -1.470 RESID 101 (D): N 115.977 115.977 118.843 -2.866 RESID 101 (D): HA 4.604 4.604 4.737 -0.133 RESID 101 (D): CA 51.985 51.985 53.059 -1.074 RESID 101 (D): CB 40.731 40.731 41.514 -0.783 RESID 101 (D): H 7.666 7.666 7.822 -0.156 RESID 102 (L): N 117.011 117.011 117.000 0.011 RESID 102 (L): HA 4.529 4.529 5.462 -0.933 RESID 102 (L): CA 54.199 54.199 54.287 -0.088 RESID 102 (L): CB 44.314 44.314 41.753 2.561 RESID 102 (L): H 6.296 6.296 7.217 -0.921 RESID 103 (I): HA 4.290 4.290 4.372 -0.082 RESID 103 (I): H 8.495 8.495 8.333 0.162 RESID 104 (N): HA 4.712 4.712 4.712 0.000 RESID 104 (N): CA 53.430 53.430 53.821 -0.391 RESID 104 (N): CB 38.660 38.660 39.406 -0.746 RESID 104 (N): H 8.043 8.043 7.987 0.056 RESID 105 (L): HA 5.089 5.089 4.354 0.735 RESID 105 (L): CA 53.310 53.310 54.917 -1.607 RESID 105 (L): CB 46.215 46.215 39.205 7.011 RESID 105 (L): H 8.469 8.469 8.809 -0.341 RESID 106 (K): HA 4.286 4.286 4.259 0.027 RESID 106 (K): CA 56.840 56.840 57.873 -1.033 RESID 106 (K): CB 32.830 32.830 32.199 0.631 RESID 106 (K): H 9.287 9.287 8.382 0.905 RESID 107 (S): N 118.638 118.638 117.089 1.549 RESID 107 (S): HA 3.986 3.986 4.204 -0.218 RESID 107 (S): CA 58.570 58.570 62.146 -3.576 RESID 107 (S): H 8.600 8.600 8.467 0.133 RESID 108 (K): N 118.990 118.990 119.231 -0.241 RESID 108 (K): HA 3.960 3.960 4.214 -0.254 RESID 108 (K): CA 59.433 59.433 58.861 0.572 RESID 108 (K): CB 31.959 31.959 31.987 -0.028 RESID 108 (K): H 6.275 6.275 7.630 -1.355 RESID 109 (I): N 118.431 118.431 120.850 -2.419 RESID 109 (I): HA 3.862 3.862 3.871 -0.009 RESID 109 (I): CA 62.903 62.903 62.409 0.494 RESID 109 (I): CB 37.931 37.931 36.903 1.028 RESID 109 (I): H 6.857 6.857 7.538 -0.681 RESID 110 (I): N 119.852 119.852 120.666 -0.814 RESID 110 (I): HA 3.385 3.385 3.463 -0.078 RESID 110 (I): CA 64.875 64.875 66.315 -1.440 RESID 110 (I): CB 37.204 37.204 37.446 -0.242 RESID 110 (I): H 7.420 7.420 8.796 -1.376 RESID 111 (N): N 117.216 117.216 118.252 -1.036 RESID 111 (N): HA 4.191 4.191 4.469 -0.278 RESID 111 (N): CA 55.677 55.677 56.689 -1.012 RESID 111 (N): CB 36.734 36.734 38.257 -1.523 RESID 111 (N): H 8.428 8.428 7.706 0.722 RESID 112 (S): N 114.401 114.401 117.113 -2.712 RESID 112 (S): HA 4.319 4.319 4.284 0.035 RESID 112 (S): CA 61.571 61.571 62.202 -0.631 RESID 112 (S): CB 62.604 62.604 63.005 -0.401 RESID 112 (S): H 7.696 7.696 8.014 -0.318 RESID 113 (I): N 125.705 125.705 122.774 2.931 RESID 113 (I): HA 3.560 3.560 3.920 -0.360 RESID 113 (I): CA 65.327 65.327 63.722 1.605 RESID 113 (I): CB 38.280 38.280 36.774 1.506 RESID 113 (I): H 7.871 7.871 8.482 -0.611 RESID 114 (V): N 119.594 119.594 121.267 -1.673 RESID 114 (V): HA 3.245 3.245 3.834 -0.589 RESID 114 (V): CA 67.082 67.082 67.681 -0.600 RESID 114 (V): CB 32.242 32.242 31.437 0.805 RESID 114 (V): H 7.965 7.965 7.919 0.046 RESID 115 (D): N 115.590 115.590 120.666 -5.076 RESID 115 (D): HA 4.492 4.492 4.409 0.083 RESID 115 (D): CA 56.956 56.956 58.000 -1.044 RESID 115 (D): CB 39.678 39.678 40.795 -1.117 RESID 115 (D): H 8.170 8.170 8.201 -0.031 RESID 116 (Y): N 122.848 122.848 121.764 1.084 RESID 116 (Y): HA 4.138 4.138 4.163 -0.025 RESID 116 (Y): CA 61.345 61.345 61.944 -0.598 RESID 116 (Y): CB 38.351 38.351 38.705 -0.354 RESID 116 (Y): H 8.421 8.421 8.459 -0.038 RESID 117 (F): N 118.351 118.351 120.415 -2.064 RESID 117 (F): HA 3.801 3.801 3.964 -0.163 RESID 117 (F): CA 62.315 62.315 61.968 0.347 RESID 117 (F): CB 38.226 38.226 38.972 -0.746 RESID 117 (F): H 8.552 8.552 8.860 -0.308 RESID 118 (Y): N 114.815 114.815 117.658 -2.843 RESID 118 (Y): HA 4.041 4.041 3.974 0.067 RESID 118 (Y): CA 61.353 61.353 62.068 -0.715 RESID 118 (Y): CB 36.770 36.770 38.084 -1.314 RESID 118 (Y): H 7.819 7.819 8.829 -1.010 RESID 119 (C): N 120.627 120.627 119.274 1.353 RESID 119 (C): HA 4.094 4.094 4.044 0.050 RESID 119 (C): CA 62.453 62.453 62.100 0.353 RESID 119 (C): CB 25.998 25.998 26.450 -0.452 RESID 119 (C): H 8.122 8.122 8.059 0.063 RESID 120 (I): N 119.206 119.206 120.331 -1.125 RESID 120 (I): HA 3.726 3.726 3.456 0.270 RESID 120 (I): CA 63.327 63.327 65.390 -2.063 RESID 120 (I): CB 36.492 36.492 37.398 -0.906 RESID 120 (I): H 8.171 8.171 7.876 0.295 RESID 121 (K): N 121.531 121.531 119.687 1.844 RESID 121 (K): HA 3.726 3.726 4.222 -0.496 RESID 121 (K): CA 56.852 56.852 58.478 -1.626 RESID 121 (K): CB 31.927 31.927 31.559 0.368 RESID 121 (K): H 7.938 7.938 7.711 0.227 RESID 122 (A): N 117.855 117.855 122.493 -4.638 RESID 122 (A): HA 4.048 4.048 4.127 -0.079 RESID 122 (A): CA 53.574 53.574 54.487 -0.913 RESID 122 (A): CB 18.026 18.026 18.779 -0.753 RESID 122 (A): H 7.170 7.170 7.812 -0.642 RESID 123 (K): N 116.107 116.107 117.344 -1.237 RESID 123 (K): HA 4.231 4.231 4.247 -0.016 RESID 123 (K): CA 57.413 57.413 57.514 -0.101 RESID 123 (K): CB 33.662 33.662 33.785 -0.123 RESID 123 (K): H 7.107 7.107 7.633 -0.526 RESID 124 (T): N 113.283 113.283 117.935 -4.652 RESID 124 (T): HA 4.622 4.622 4.751 -0.129 RESID 124 (T): CA 57.443 57.443 58.909 -1.466 RESID 124 (T): CB 69.312 69.312 69.518 -0.206 RESID 124 (T): H 8.475 8.475 8.242 0.233 RESID 125 (P): HA 4.612 4.612 4.307 0.305 RESID 125 (P): CA 64.175 64.175 64.358 -0.183 RESID 125 (P): CB 31.958 31.958 31.897 0.061 RESID 126 (D): N 115.073 115.073 118.010 -2.937 RESID 126 (D): HA 4.401 4.401 4.417 -0.016 RESID 126 (D): CA 53.385 53.385 55.418 -2.033 RESID 126 (D): CB 39.485 39.485 40.793 -1.308 RESID 126 (D): H 8.228 8.228 8.244 -0.016 RESID 127 (V): N 120.369 120.369 118.988 1.381 RESID 127 (V): HA 3.456 3.456 3.750 -0.294 RESID 127 (V): CA 64.922 64.922 63.854 1.068 RESID 127 (V): CB 31.670 31.670 32.316 -0.646 RESID 127 (V): H 7.533 7.533 7.252 0.281 RESID 128 (E): N 124.563 124.563 125.851 -1.288 RESID 128 (E): HA 4.396 4.396 4.597 -0.201 RESID 128 (E): CA 55.677 55.677 56.573 -0.896 RESID 128 (E): CB 33.491 33.491 31.192 2.299 RESID 128 (E): H 8.394 8.394 8.549 -0.155 RESID 129 (A): N 120.240 120.240 121.130 -0.890 RESID 129 (A): HA 4.746 4.746 4.833 -0.087 RESID 129 (A): CA 50.489 50.489 51.194 -0.705 RESID 129 (A): CB 22.559 22.559 22.707 -0.148 RESID 129 (A): H 8.072 8.072 8.553 -0.481 RESID 130 (L): N 121.224 121.224 120.718 0.506 RESID 130 (L): HA 5.239 5.239 5.197 0.042 RESID 130 (L): CA 52.689 52.689 54.127 -1.438 RESID 130 (L): CB 49.147 49.147 46.905 2.242 RESID 130 (L): H 9.174 9.174 8.826 0.348 RESID 131 (A): N 130.500 130.500 128.322 2.178 RESID 131 (A): HA 4.968 4.968 4.858 0.110 RESID 131 (A): CA 50.489 50.489 50.786 -0.297 RESID 131 (A): CB 20.076 20.076 22.261 -2.184 RESID 131 (A): H 9.010 9.010 9.213 -0.203 RESID 132 (V): N 122.575 122.575 123.567 -0.992 RESID 132 (V): HA 4.719 4.719 4.963 -0.244 RESID 132 (V): CA 61.996 61.996 60.794 1.202 RESID 132 (V): CB 31.226 31.226 33.338 -2.112 RESID 132 (V): H 7.451 7.451 8.629 -1.178 RESID 133 (M): N 127.214 127.214 125.265 1.949 RESID 133 (M): HA 5.283 5.283 5.061 0.222 RESID 133 (M): CA 53.187 53.187 54.064 -0.877 RESID 133 (M): CB 37.536 37.536 36.468 1.068 RESID 133 (M): H 9.226 9.226 9.168 0.058 RESID 134 (I): N 119.296 119.296 113.607 5.689 RESID 134 (I): HA 5.301 5.301 4.957 0.344 RESID 134 (I): CA 57.053 57.053 57.136 -0.083 RESID 134 (I): CB 41.972 41.972 40.587 1.385 RESID 134 (I): H 9.242 9.242 8.308 0.934 RESID 135 (P): HA 4.615 4.615 4.550 0.065 RESID 135 (P): CA 63.400 63.400 62.667 0.733 RESID 135 (P): CB 32.401 32.401 32.621 -0.220 RESID 136 (K): N 123.856 123.856 124.997 -1.141 RESID 136 (K): HA 3.872 3.872 3.927 -0.055 RESID 136 (K): CA 59.501 59.501 59.658 -0.157 RESID 136 (K): CB 32.343 32.343 32.212 0.131 RESID 136 (K): H 8.483 8.483 8.709 -0.226 RESID 137 (E): N 116.091 116.091 116.882 -0.791 RESID 137 (E): HA 4.091 4.091 4.139 -0.048 RESID 137 (E): CA 58.346 58.346 58.472 -0.126 RESID 137 (E): CB 28.428 28.428 29.223 -0.795 RESID 137 (E): H 9.133 9.133 8.644 0.489 RESID 138 (K): N 116.786 116.786 116.864 -0.078 RESID 138 (K): HA 4.228 4.228 4.222 0.006 RESID 138 (K): CA 54.977 54.977 56.749 -1.772 RESID 138 (K): CB 32.702 32.702 33.143 -0.441 RESID 138 (K): H 7.774 7.774 7.534 0.240 RESID 139 (Y): N 122.480 122.480 123.732 -1.252 RESID 139 (Y): HA 4.613 4.613 4.568 0.045 RESID 139 (Y): CA 55.646 55.646 55.707 -0.061 RESID 139 (Y): CB 40.911 40.911 38.991 1.920 RESID 139 (Y): H 7.655 7.655 7.729 -0.074 RESID 140 (P): HA 4.251 4.251 4.409 -0.158 RESID 140 (P): CA 63.487 63.487 62.486 1.001 RESID 140 (P): CB 31.343 31.343 29.885 1.458 RESID 141 (N): N 116.401 116.401 117.593 -1.192 RESID 141 (N): HA 4.789 4.789 4.556 0.233 RESID 141 (N): CA 51.804 51.804 53.934 -2.130 RESID 141 (N): CB 38.580 38.580 37.034 1.546 RESID 141 (N): H 7.696 7.696 8.154 -0.458 RESID 142 (P): HA 4.425 4.425 4.737 -0.312 RESID 142 (P): CA 63.300 63.300 64.363 -1.063 RESID 142 (P): CB 31.635 31.635 32.405 -0.770 RESID 143 (S): H 8.316 8.316 8.184 0.132 RESID 145 (D): HA 4.620 4.620 4.929 -0.309 RESID 145 (D): CA 54.520 54.520 52.912 1.608 RESID 145 (D): CB 40.700 40.700 43.746 -3.046 RESID 145 (D): H 8.356 8.356 8.145 0.211 RESID 146 (F): HA 4.624 4.624 4.604 0.020 RESID 146 (F): CA 58.250 58.250 57.782 0.468 RESID 146 (F): H 8.446 8.446 8.218 0.228 RESID 147 (N): HA 4.710 4.710 4.831 -0.121 RESID 147 (N): CA 53.430 53.430 53.026 0.404 RESID 147 (N): CB 38.660 38.660 39.588 -0.928 RESID 147 (N): H 8.396 8.396 8.664 -0.268 RESID 148 (G): CA 45.355 45.355 45.358 -0.003 RESID 148 (G): H 9.112 9.112 8.159 0.953 RESID 149 (L): N 121.919 121.919 122.565 -0.646 RESID 149 (L): HA 4.948 4.948 4.411 0.537 RESID 149 (L): CA 53.188 53.188 54.691 -1.503 RESID 149 (L): CB 45.563 45.563 42.990 2.573 RESID 149 (L): H 7.665 7.665 8.127 -0.462 RESID 150 (V): N 121.919 121.919 120.577 1.342 RESID 150 (V): HA 4.591 4.591 4.444 0.147 RESID 150 (V): CA 58.216 58.216 58.265 -0.049 RESID 150 (V): CB 34.491 34.491 32.040 2.451 RESID 150 (V): H 9.516 9.516 8.688 0.828 RESID 151 (P): HA 4.769 4.769 4.458 0.311 RESID 151 (P): CA 63.308 63.308 63.485 -0.177 RESID 151 (P): CB 31.701 31.701 32.060 -0.359 RESID 152 (A): N 123.469 123.469 126.330 -2.861 RESID 152 (A): HA 4.302 4.302 4.563 -0.261 RESID 152 (A): CA 52.261 52.261 51.984 0.277 RESID 152 (A): CB 20.082 20.082 20.579 -0.497 RESID 152 (A): H 8.450 8.450 8.372 0.078 RESID 153 (G): N 102.053 102.053 107.435 -5.382 RESID 153 (G): CA 45.349 45.349 43.518 1.831 RESID 153 (G): H 8.112 8.112 7.489 0.623 RESID 154 (I): N 116.269 116.269 116.701 -0.432 RESID 154 (I): HA 4.979 4.979 4.347 0.632 RESID 154 (I): CA 59.505 59.505 59.670 -0.165 RESID 154 (I): CB 41.582 41.582 40.665 0.917 RESID 154 (I): H 6.960 6.960 8.071 -1.111 RESID 155 (N): N 122.369 122.369 119.878 2.491 RESID 155 (N): HA 5.460 5.460 5.108 0.352 RESID 155 (N): CA 51.908 51.908 51.752 0.156 RESID 155 (N): CB 42.687 42.687 42.413 0.274 RESID 155 (N): H 8.647 8.647 8.582 0.065 RESID 156 (V): N 121.209 121.209 121.892 -0.683 RESID 156 (V): HA 4.619 4.619 4.611 0.008 RESID 156 (V): CA 61.320 61.320 60.794 0.526 RESID 156 (V): CB 32.484 32.484 33.924 -1.440 RESID 156 (V): H 9.138 9.138 8.847 0.291 RESID 157 (V): N 123.122 123.122 122.078 1.044 RESID 157 (V): HA 4.352 4.352 4.542 -0.190 RESID 157 (V): CA 59.461 59.461 59.203 0.258 RESID 157 (V): CB 34.948 34.948 34.845 0.103 RESID 157 (V): H 8.307 8.307 8.595 -0.288 RESID 158 (S): N 117.209 117.209 118.606 -1.397 RESID 158 (S): HA 4.634 4.634 4.930 -0.296 RESID 158 (S): CA 58.404 58.404 55.552 2.852 RESID 158 (S): CB 62.493 62.493 63.721 -1.228 RESID 158 (S): H 8.989 8.989 8.146 0.843 RESID 159 (P): HA 4.665 4.665 4.741 -0.076 RESID 159 (P): CA 61.827 61.827 62.964 -1.137 RESID 159 (P): CB 27.797 27.797 30.373 -2.576 RESID 160 (K): N 123.495 123.495 122.338 1.157 RESID 160 (K): HA 4.381 4.381 4.527 -0.146 RESID 160 (K): CA 54.045 54.045 54.066 -0.021 RESID 160 (K): CB 34.517 34.517 32.549 1.968 RESID 160 (K): H 8.182 8.182 8.157 0.025 RESID 161 (H): HA 4.574 4.574 4.272 0.302 RESID 161 (H): CA 55.931 55.931 56.533 -0.602 RESID 161 (H): CB 30.982 30.982 30.042 0.940 RESID 161 (H): H 8.276 8.276 8.361 -0.085 RESID 162 (G): CA 45.330 45.330 44.655 0.675 RESID 162 (G): H 8.366 8.366 8.452 -0.086 RESID 163 (Y): HA 4.166 4.166 4.705 -0.539 RESID 163 (Y): CA 59.090 59.090 57.938 1.152 RESID 163 (Y): CB 38.282 38.282 39.466 -1.184 RESID 163 (Y): H 8.396 8.396 8.317 0.079 RESID 164 (Q): N 125.333 125.333 121.598 3.735 RESID 164 (Q): HA 4.390 4.390 4.687 -0.297 RESID 164 (Q): CA 53.771 53.771 53.769 0.002 RESID 164 (Q): CB 30.506 30.506 31.858 -1.352 RESID 164 (Q): H 7.442 7.442 8.380 -0.938 RESID 165 (K): N 124.316 124.316 121.687 2.629 RESID 165 (K): HA 4.068 4.068 4.077 -0.009 RESID 165 (K): CA 57.149 57.149 57.489 -0.340 RESID 165 (K): CB 31.809 31.809 33.149 -1.340 RESID 165 (K): H 8.743 8.743 9.127 -0.384 RESID 166 (E): N 130.650 130.650 127.036 3.614 RESID 166 (E): HA 4.984 4.984 4.706 0.278 RESID 166 (E): CA 54.657 54.657 54.599 0.058 RESID 166 (E): CB 33.976 33.976 32.331 1.645 RESID 166 (E): H 8.373 8.373 8.611 -0.238 RESID 167 (E): N 125.631 125.631 126.091 -0.460 RESID 167 (E): HA 4.721 4.721 4.628 0.093 RESID 167 (E): CA 54.138 54.138 54.132 0.006 RESID 167 (E): CB 32.866 32.866 32.528 0.339 RESID 167 (E): H 8.147 8.147 9.093 -0.946 RESID 168 (I): N 119.469 119.469 121.443 -1.974 RESID 168 (I): HA 5.014 5.014 4.837 0.177 RESID 168 (I): CA 59.756 59.756 59.599 0.157 RESID 168 (I): CB 40.697 40.697 38.967 1.730 RESID 168 (I): H 8.701 8.701 8.625 0.076 RESID 169 (M): N 126.600 126.600 127.133 -0.533 RESID 169 (M): HA 4.477 4.477 4.847 -0.370 RESID 169 (M): CA 53.990 53.990 53.990 -0.000 RESID 169 (M): CB 35.624 35.624 35.454 0.170 RESID 169 (M): H 8.572 8.572 9.155 -0.583 RESID 170 (V): N 127.817 127.817 126.849 0.968 RESID 170 (V): HA 4.669 4.669 5.276 -0.607 RESID 170 (V): CA 61.385 61.385 60.598 0.787 RESID 170 (V): CB 32.155 32.155 32.984 -0.829 RESID 170 (V): H 8.467 8.467 8.354 0.113 RESID 171 (I): N 123.817 123.817 123.936 -0.119 RESID 171 (I): HA 4.530 4.530 4.589 -0.059 RESID 171 (I): CA 59.261 59.261 59.100 0.161 RESID 171 (I): CB 40.834 40.834 40.710 0.124 RESID 171 (I): H 8.670 8.670 7.914 0.756 RESID 172 (D): N 121.727 121.727 117.760 3.967 RESID 172 (D): HA 4.706 4.706 4.622 0.084 RESID 172 (D): CA 52.445 52.445 53.422 -0.977 RESID 172 (D): CB 40.420 40.420 41.729 -1.309 RESID 172 (D): H 8.338 8.338 8.492 -0.154 RESID 173 (E): N 117.527 117.527 119.712 -2.185 RESID 173 (E): HA 4.426 4.426 4.414 0.012 RESID 173 (E): CA 54.088 54.088 55.181 -1.093 RESID 173 (E): CB 33.002 33.002 30.578 2.424 RESID 173 (E): H 7.064 7.064 7.898 -0.834 RESID 174 (L): N 120.885 120.885 123.134 -2.249 RESID 174 (L): HA 4.222 4.222 4.409 -0.187 RESID 174 (L): CA 54.938 54.938 54.243 0.695 RESID 174 (L): CB 41.212 41.212 43.358 -2.146 RESID 174 (L): H 8.381 8.381 8.276 0.105 RESID 175 (I): N 126.439 126.439 117.118 9.321 RESID 175 (I): HA 4.455 4.455 4.261 0.194 RESID 175 (I): CA 60.295 60.295 59.986 0.309 RESID 175 (I): CB 40.030 40.030 39.894 0.136 RESID 175 (I): H 6.744 6.744 7.810 -1.066 RESID 176 (F): HA 4.624 4.624 4.681 -0.057 RESID 176 (F): CA 58.250 58.250 57.119 1.131 RESID 176 (F): H 8.446 8.446 8.484 -0.038 RESID 177 (N): HA 4.710 4.710 5.724 -1.014 RESID 177 (N): CA 53.430 53.430 51.053 2.377 RESID 177 (N): CB 38.660 38.660 41.865 -3.205 RESID 177 (N): H 8.396 8.396 8.692 -0.296 RESID 178 (I): HA 3.921 3.921 4.145 -0.224 RESID 178 (I): H 8.286 8.286 8.095 0.191 RESID 179 (N): HA 4.826 4.826 4.852 -0.026 RESID 179 (N): CA 53.430 53.430 54.109 -0.679 RESID 179 (N): CB 41.458 41.458 41.104 0.354 RESID 179 (N): H 8.552 8.552 8.997 -0.445 RESID 180 (T): N 109.911 109.911 112.097 -2.186 RESID 180 (T): HA 4.763 4.763 4.669 0.094 RESID 180 (T): CA 59.450 59.450 60.196 -0.746 RESID 180 (T): CB 73.234 73.234 70.958 2.276 RESID 180 (T): H 8.459 8.459 8.255 0.204 RESID 181 (K): N 126.333 126.333 120.422 5.911 RESID 181 (K): HA 3.870 3.870 4.064 -0.194 RESID 181 (K): CA 59.578 59.578 59.767 -0.189 RESID 181 (K): CB 32.397 32.397 32.273 0.124 RESID 181 (K): H 9.532 9.532 8.661 0.871 RESID 182 (D): HA 4.624 4.624 4.378 0.246 RESID 182 (D): CA 57.144 57.144 57.581 -0.437 RESID 182 (D): CB 41.776 41.776 40.448 1.328 RESID 182 (D): H 8.445 8.445 8.323 0.122 RESID 183 (D): N 121.015 121.015 120.153 0.862 RESID 183 (D): HA 4.549 4.549 4.456 0.093 RESID 183 (D): CA 56.970 56.970 57.177 -0.207 RESID 183 (D): CB 41.745 41.745 40.451 1.294 RESID 183 (D): H 7.791 7.791 7.634 0.157 RESID 184 (L): N 119.693 119.693 120.339 -0.646 RESID 184 (L): HA 3.958 3.958 3.936 0.022 RESID 184 (L): CA 57.895 57.895 57.661 0.234 RESID 184 (L): CB 41.418 41.418 41.626 -0.208 RESID 184 (L): H 7.540 7.540 7.321 0.219 RESID 185 (K): N 118.302 118.302 120.022 -1.720 RESID 185 (K): HA 4.095 4.095 4.108 -0.013 RESID 185 (K): CA 58.644 58.644 59.588 -0.944 RESID 185 (K): CB 31.609 31.609 32.373 -0.764 RESID 185 (K): H 7.488 7.488 7.341 0.147 RESID 186 (L): N 120.756 120.756 120.277 0.479 RESID 186 (L): HA 4.065 4.065 4.017 0.048 RESID 186 (L): CA 57.496 57.496 57.790 -0.294 RESID 186 (L): CB 41.197 41.197 41.671 -0.474 RESID 186 (L): H 7.462 7.462 7.859 -0.397 RESID 187 (A): N 119.852 119.852 120.637 -0.785 RESID 187 (A): HA 3.778 3.778 3.781 -0.003 RESID 187 (A): CA 54.941 54.941 55.224 -0.282 RESID 187 (A): CB 19.228 19.228 18.184 1.044 RESID 187 (A): H 8.406 8.406 8.534 -0.128 RESID 188 (E): N 115.977 115.977 118.201 -2.224 RESID 188 (E): HA 3.721 3.721 3.939 -0.218 RESID 188 (E): CA 59.852 59.852 58.480 1.372 RESID 188 (E): CB 29.545 29.545 29.233 0.312 RESID 188 (E): H 7.961 7.961 8.409 -0.448 RESID 189 (M): N 116.365 116.365 120.800 -4.435 RESID 189 (M): HA 4.070 4.070 4.102 -0.032 RESID 189 (M): CA 58.132 58.132 58.897 -0.765 RESID 189 (M): CB 32.095 32.095 32.792 -0.697 RESID 189 (M): H 7.425 7.425 7.943 -0.518 RESID 190 (L): N 119.569 119.569 117.944 1.625 RESID 190 (L): HA 3.976 3.976 4.108 -0.132 RESID 190 (L): CA 57.053 57.053 57.764 -0.711 RESID 190 (L): CB 42.070 42.070 40.553 1.517 RESID 190 (L): H 7.997 7.997 7.724 0.273 RESID 191 (L): N 119.445 119.445 120.251 -0.806 RESID 191 (L): HA 4.097 4.097 3.892 0.205 RESID 191 (L): CA 56.930 56.930 57.823 -0.893 RESID 191 (L): CB 41.898 41.898 41.124 0.773 RESID 191 (L): H 8.042 8.042 7.639 0.403 RESID 192 (K): N 118.873 118.873 119.088 -0.215 RESID 192 (K): HA 4.211 4.211 4.024 0.187 RESID 192 (K): CA 58.631 58.631 58.877 -0.246 RESID 192 (K): CB 32.149 32.149 32.056 0.093 RESID 192 (K): H 7.810 7.810 8.159 -0.349 RESID 193 (K): HA 4.191 4.191 4.032 0.159 RESID 193 (K): CA 57.242 57.242 59.091 -1.849 RESID 193 (K): CB 32.283 32.283 32.206 0.076 RESID 193 (K): H 8.189 8.189 7.839 0.350 RESID 194 (D): N 119.336 119.336 117.183 2.153 RESID 194 (D): HA 4.647 4.647 4.475 0.172 RESID 194 (D): CA 54.426 54.426 55.896 -1.470 RESID 194 (D): CB 41.215 41.215 41.037 0.178 RESID 194 (D): H 7.893 7.893 7.851 0.042 RESID 195 (G): N 108.357 108.357 109.217 -0.860 RESID 195 (G): CA 45.373 45.373 43.888 1.485 RESID 195 (G): H 8.015 8.015 7.704 0.311 N HA C CA CB H RESID 3 (A): -3.453 0.748 ----- -0.698 2.478 0.128 RESID 4 (L): -0.263 -0.160 ----- -0.912 1.284 0.702 RESID 5 (I): 1.212 0.425 ----- -1.088 -0.284 0.386 RESID 6 (M): 0.337 -0.798 ----- 0.438 -0.352 0.311 RESID 7 (A): 4.792 -0.049 ----- -0.204 -1.054 -0.161 RESID 8 (G): -6.631 ----- ----- 0.443 ----- -0.445 RESID 20 (P): ----- -0.126 ----- 0.870 0.029 ----- RESID 21 (L): -7.068 -0.002 ----- -1.040 -0.040 -0.321 RESID 22 (I): 1.518 -0.267 ----- 0.877 0.055 0.348 RESID 23 (K): -3.459 -0.134 ----- -0.496 -0.260 -0.201 RESID 24 (L): -1.802 -0.073 ----- -0.491 -0.871 -0.159 RESID 25 (C): ----- -0.165 ----- -0.208 0.121 -0.980 RESID 26 (G): ----- ----- ----- 0.369 ----- 0.143 RESID 27 (R): -0.569 0.073 ----- -0.624 -1.324 -0.501 RESID 28 (C): 2.011 -0.307 ----- 0.500 -0.597 -0.683 RESID 29 (L): 1.403 0.184 ----- 0.350 -0.574 0.354 RESID 30 (I): -6.303 0.608 ----- -1.394 0.951 0.897 RESID 31 (D): 1.696 -0.151 ----- -0.360 -0.750 -0.296 RESID 32 (Y): -3.115 -0.149 ----- -0.230 -1.824 -0.369 RESID 33 (V): 2.532 0.223 ----- -0.916 1.367 -0.304 RESID 34 (V): -2.948 -0.369 ----- 0.415 1.349 -0.252 RESID 35 (S): -5.737 -0.044 ----- 0.042 -0.092 -0.595 RESID 36 (P): ----- 0.044 ----- -0.566 -1.081 ----- RESID 37 (L): 0.145 -0.209 ----- 0.306 0.001 -0.564 RESID 38 (L): 0.248 -0.078 ----- -0.888 0.043 -0.253 RESID 39 (K): 0.826 0.139 ----- -0.778 -0.221 -1.110 RESID 40 (S): 0.465 0.179 ----- 1.037 0.669 -0.131 RESID 41 (K): -4.667 0.316 ----- -1.730 -0.392 0.482 RESID 42 (V): 3.175 0.208 ----- -1.877 -0.127 0.533 RESID 43 (N): -3.743 0.308 ----- -0.576 -1.590 -0.669 RESID 44 (N): 0.878 0.045 ----- 0.023 -1.190 -0.339 RESID 45 (I): 0.452 -0.153 ----- 1.809 3.204 -0.323 RESID 46 (F): -0.477 -0.047 ----- -1.022 0.055 0.060 RESID 47 (I): -3.585 -0.007 ----- 0.349 -0.079 -0.138 RESID 48 (A): -1.552 0.210 ----- -0.439 -0.778 0.154 RESID 49 (T): -1.789 -0.952 ----- 0.255 -1.949 -0.300 RESID 50 (S): 1.791 0.043 ----- 2.212 1.508 -0.059 RESID 51 (P): ----- 0.002 ----- -0.672 -0.471 ----- RESID 52 (N): -3.426 -0.036 ----- -0.933 0.427 -0.436 RESID 53 (T): 0.364 0.009 ----- -0.695 -0.376 0.412 RESID 54 (P): ----- -0.441 ----- 2.740 -0.471 ----- RESID 55 (K): 1.399 -0.299 ----- 1.156 -4.327 2.625 RESID 56 (T): 6.606 -0.241 ----- 1.054 -1.046 1.755 RESID 57 (K): 0.094 -0.217 ----- 0.236 -0.858 -0.148 RESID 58 (E): -2.124 -0.059 ----- -0.580 0.974 -0.710 RESID 59 (Y): -0.612 0.090 ----- -0.445 0.283 0.356 RESID 60 (I): 0.429 -0.082 ----- -2.941 -1.791 -0.209 RESID 61 (N): -3.137 -0.035 ----- -1.319 -0.026 -0.694 RESID 62 (S): -1.750 -0.009 ----- -0.718 -0.164 -0.119 RESID 63 (A): 0.988 -0.263 ----- 0.287 -0.505 1.091 RESID 64 (Y): -3.491 0.081 ----- -1.133 -2.063 -0.527 RESID 65 (K): -0.301 0.041 ----- -0.258 0.235 -1.239 RESID 66 (D): -1.903 0.092 ----- -0.695 -0.965 0.163 RESID 67 (Y): 1.368 0.090 ----- -1.217 -1.785 0.029 RESID 68 (K): ----- -0.015 ----- -0.866 -0.780 -0.359 RESID 69 (N): -2.010 -0.136 ----- -1.671 -1.492 0.377 RESID 70 (I): -0.825 0.220 ----- -0.434 -0.659 -0.538 RESID 71 (V): -0.211 -0.259 ----- 0.445 -0.002 -0.761 RESID 72 (V): -1.356 0.060 ----- 0.792 -0.897 -0.039 RESID 73 (I): 1.498 -0.373 ----- 0.140 -0.711 -0.174 RESID 74 (D): -1.253 -0.562 ----- 0.746 -1.120 -0.386 RESID 75 (T): -4.485 0.156 ----- -1.081 1.015 -0.025 RESID 76 (S): -2.286 -0.058 ----- 0.673 0.038 1.421 RESID 77 (G): 0.152 ----- ----- -0.308 ----- 0.192 RESID 78 (K): -2.713 -0.014 ----- -0.501 -0.098 0.619 RESID 79 (G): -0.832 ----- ----- 0.399 ----- -1.160 RESID 80 (Y): ----- -0.042 ----- 0.346 0.114 -0.174 RESID 81 (I): 0.161 -0.116 ----- -1.564 0.068 -0.215 RESID 82 (E): 1.704 0.002 ----- 0.694 -0.445 0.501 RESID 83 (D): -0.384 0.040 ----- -0.121 -1.523 0.365 RESID 84 (L): 1.644 -0.270 ----- 0.695 0.506 0.461 RESID 85 (N): -1.534 0.093 ----- -0.935 -0.112 -0.159 RESID 86 (E): -1.881 0.121 ----- -0.523 0.894 -0.259 RESID 87 (C): -1.961 0.366 ----- -3.352 1.030 -0.301 RESID 88 (I): -0.297 -0.732 ----- 1.347 1.206 -1.210 RESID 89 (G): -4.316 ----- ----- -1.498 ----- 0.188 RESID 90 (Y): -0.232 -0.655 ----- 0.719 -2.108 0.158 RESID 91 (F): -0.682 0.002 ----- -0.660 2.151 0.176 RESID 92 (S): ----- -0.018 ----- ----- ----- -0.114 RESID 93 (E): 0.984 0.129 ----- 0.438 -1.006 0.238 RESID 94 (P): ----- 0.287 ----- 0.792 -0.696 ----- RESID 95 (F): 2.331 -0.115 ----- -1.020 0.677 0.210 RESID 96 (L): -0.206 -0.417 ----- 0.456 0.788 -0.743 RESID 97 (V): 0.935 0.730 ----- -0.217 -0.428 0.327 RESID 98 (V): 2.526 0.209 ----- 0.227 0.291 1.228 RESID 99 (S): 2.883 -0.168 ----- 1.408 -0.429 -0.917 RESID 100 (S): -6.898 -0.498 ----- -0.103 0.777 -1.470 RESID 101 (D): -2.866 -0.133 ----- -1.074 -0.783 -0.156 RESID 102 (L): 0.011 -0.933 ----- -0.088 2.561 -0.921 RESID 103 (I): ----- -0.082 ----- ----- ----- 0.162 RESID 104 (N): ----- 0.000 ----- -0.391 -0.746 0.056 RESID 105 (L): ----- 0.735 ----- -1.607 7.011 -0.341 RESID 106 (K): ----- 0.027 ----- -1.033 0.631 0.905 RESID 107 (S): 1.549 -0.218 ----- -3.576 ----- 0.133 RESID 108 (K): -0.241 -0.254 ----- 0.572 -0.028 -1.355 RESID 109 (I): -2.419 -0.009 ----- 0.494 1.028 -0.681 RESID 110 (I): -0.814 -0.078 ----- -1.440 -0.242 -1.376 RESID 111 (N): -1.036 -0.278 ----- -1.012 -1.523 0.722 RESID 112 (S): -2.712 0.035 ----- -0.631 -0.401 -0.318 RESID 113 (I): 2.931 -0.360 ----- 1.605 1.506 -0.611 RESID 114 (V): -1.673 -0.589 ----- -0.600 0.805 0.046 RESID 115 (D): -5.076 0.083 ----- -1.044 -1.117 -0.031 RESID 116 (Y): 1.084 -0.025 ----- -0.598 -0.354 -0.038 RESID 117 (F): -2.064 -0.163 ----- 0.347 -0.746 -0.308 RESID 118 (Y): -2.843 0.067 ----- -0.715 -1.314 -1.010 RESID 119 (C): 1.353 0.050 ----- 0.353 -0.452 0.063 RESID 120 (I): -1.125 0.270 ----- -2.063 -0.906 0.295 RESID 121 (K): 1.844 -0.496 ----- -1.626 0.368 0.227 RESID 122 (A): -4.638 -0.079 ----- -0.913 -0.753 -0.642 RESID 123 (K): -1.237 -0.016 ----- -0.101 -0.123 -0.526 RESID 124 (T): -4.652 -0.129 ----- -1.466 -0.206 0.233 RESID 125 (P): ----- 0.305 ----- -0.183 0.061 ----- RESID 126 (D): -2.937 -0.016 ----- -2.033 -1.308 -0.016 RESID 127 (V): 1.381 -0.294 ----- 1.068 -0.646 0.281 RESID 128 (E): -1.288 -0.201 ----- -0.896 2.299 -0.155 RESID 129 (A): -0.890 -0.087 ----- -0.705 -0.148 -0.481 RESID 130 (L): 0.506 0.042 ----- -1.438 2.242 0.348 RESID 131 (A): 2.178 0.110 ----- -0.297 -2.184 -0.203 RESID 132 (V): -0.992 -0.244 ----- 1.202 -2.112 -1.178 RESID 133 (M): 1.949 0.222 ----- -0.877 1.068 0.058 RESID 134 (I): 5.689 0.344 ----- -0.083 1.385 0.934 RESID 135 (P): ----- 0.065 ----- 0.733 -0.220 ----- RESID 136 (K): -1.141 -0.055 ----- -0.157 0.131 -0.226 RESID 137 (E): -0.791 -0.048 ----- -0.126 -0.795 0.489 RESID 138 (K): -0.078 0.006 ----- -1.772 -0.441 0.240 RESID 139 (Y): -1.252 0.045 ----- -0.061 1.920 -0.074 RESID 140 (P): ----- -0.158 ----- 1.001 1.458 ----- RESID 141 (N): -1.192 0.233 ----- -2.130 1.546 -0.458 RESID 142 (P): ----- -0.312 ----- -1.063 -0.770 ----- RESID 143 (S): ----- ----- ----- ----- ----- 0.132 RESID 145 (D): ----- -0.309 ----- 1.608 -3.046 0.211 RESID 146 (F): ----- 0.020 ----- 0.468 ----- 0.228 RESID 147 (N): ----- -0.121 ----- 0.404 -0.928 -0.268 RESID 148 (G): ----- ----- ----- -0.003 ----- 0.953 RESID 149 (L): -0.646 0.537 ----- -1.503 2.573 -0.462 RESID 150 (V): 1.342 0.147 ----- -0.049 2.451 0.828 RESID 151 (P): ----- 0.311 ----- -0.177 -0.359 ----- RESID 152 (A): -2.861 -0.261 ----- 0.277 -0.497 0.078 RESID 153 (G): -5.382 ----- ----- 1.831 ----- 0.623 RESID 154 (I): -0.432 0.632 ----- -0.165 0.917 -1.111 RESID 155 (N): 2.491 0.352 ----- 0.156 0.274 0.065 RESID 156 (V): -0.683 0.008 ----- 0.526 -1.440 0.291 RESID 157 (V): 1.044 -0.190 ----- 0.258 0.103 -0.288 RESID 158 (S): -1.397 -0.296 ----- 2.852 -1.228 0.843 RESID 159 (P): ----- -0.076 ----- -1.137 -2.576 ----- RESID 160 (K): 1.157 -0.146 ----- -0.021 1.968 0.025 RESID 161 (H): ----- 0.302 ----- -0.602 0.940 -0.085 RESID 162 (G): ----- ----- ----- 0.675 ----- -0.086 RESID 163 (Y): ----- -0.539 ----- 1.152 -1.184 0.079 RESID 164 (Q): 3.735 -0.297 ----- 0.002 -1.352 -0.938 RESID 165 (K): 2.629 -0.009 ----- -0.340 -1.340 -0.384 RESID 166 (E): 3.614 0.278 ----- 0.058 1.645 -0.238 RESID 167 (E): -0.460 0.093 ----- 0.006 0.339 -0.946 RESID 168 (I): -1.974 0.177 ----- 0.157 1.730 0.076 RESID 169 (M): -0.533 -0.370 ----- -0.000 0.170 -0.583 RESID 170 (V): 0.968 -0.607 ----- 0.787 -0.829 0.113 RESID 171 (I): -0.119 -0.059 ----- 0.161 0.124 0.756 RESID 172 (D): 3.967 0.084 ----- -0.977 -1.309 -0.154 RESID 173 (E): -2.185 0.012 ----- -1.093 2.424 -0.834 RESID 174 (L): -2.249 -0.187 ----- 0.695 -2.146 0.105 RESID 175 (I): 9.321 0.194 ----- 0.309 0.136 -1.066 RESID 176 (F): ----- -0.057 ----- 1.131 ----- -0.038 RESID 177 (N): ----- -1.014 ----- 2.377 -3.205 -0.296 RESID 178 (I): ----- -0.224 ----- ----- ----- 0.191 RESID 179 (N): ----- -0.026 ----- -0.679 0.354 -0.445 RESID 180 (T): -2.186 0.094 ----- -0.746 2.276 0.204 RESID 181 (K): 5.911 -0.194 ----- -0.189 0.124 0.871 RESID 182 (D): ----- 0.246 ----- -0.437 1.328 0.122 RESID 183 (D): 0.862 0.093 ----- -0.207 1.294 0.157 RESID 184 (L): -0.646 0.022 ----- 0.234 -0.208 0.219 RESID 185 (K): -1.720 -0.013 ----- -0.944 -0.764 0.147 RESID 186 (L): 0.479 0.048 ----- -0.294 -0.474 -0.397 RESID 187 (A): -0.785 -0.003 ----- -0.282 1.044 -0.128 RESID 188 (E): -2.224 -0.218 ----- 1.372 0.312 -0.448 RESID 189 (M): -4.435 -0.032 ----- -0.765 -0.697 -0.518 RESID 190 (L): 1.625 -0.132 ----- -0.711 1.517 0.273 RESID 191 (L): -0.806 0.205 ----- -0.893 0.773 0.403 RESID 192 (K): -0.215 0.187 ----- -0.246 0.093 -0.349 RESID 193 (K): ----- 0.159 ----- -1.849 0.076 0.350 RESID 194 (D): 2.153 0.172 ----- -1.470 0.178 0.042 RESID 195 (G): -0.860 ----- ----- 1.485 ----- 0.311 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 148 Average Difference: 0.466 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 190 Average Difference: 0.036 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 178 Average Difference: 0.213 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 166 Average Difference: 0.056 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 171 Average Difference: 0.063 +/- 0.595 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 119.877 9.499 RESID 2 (D): HA 5.596 5.596 5.248 0.347 RESID 2 (D): CA 53.836 53.836 53.586 0.250 RESID 2 (D): CB 43.829 43.829 44.788 -0.960 RESID 2 (D): H 9.699 9.699 8.452 1.247 RESID 3 (A): N 118.044 118.044 121.559 -3.515 RESID 3 (A): HA 5.754 5.754 4.710 1.044 RESID 3 (A): CA 49.866 49.866 50.596 -0.730 RESID 3 (A): CB 24.963 24.963 21.959 3.005 RESID 3 (A): H 8.944 8.944 9.091 -0.147 RESID 4 (L): N 123.662 123.662 125.917 -2.255 RESID 4 (L): HA 5.504 5.504 5.524 -0.020 RESID 4 (L): CA 52.626 52.626 53.472 -0.846 RESID 4 (L): CB 45.856 45.856 45.170 0.685 RESID 4 (L): H 9.674 9.674 8.918 0.756 RESID 5 (I): N 124.004 124.004 127.161 -3.157 RESID 5 (I): HA 4.879 4.879 4.511 0.368 RESID 5 (I): CA 59.366 59.366 60.257 -0.891 RESID 5 (I): CB 38.715 38.715 38.823 -0.108 RESID 5 (I): H 9.470 9.470 9.272 0.198 RESID 6 (M): N 126.181 126.181 125.928 0.253 RESID 6 (M): HA 4.594 4.594 5.158 -0.564 RESID 6 (M): CA 54.699 54.699 54.675 0.024 RESID 6 (M): CB 32.126 32.126 31.988 0.138 RESID 6 (M): H 8.631 8.631 8.825 -0.194 RESID 7 (A): N 130.960 130.960 126.469 4.491 RESID 7 (A): HA 4.756 4.756 4.797 -0.041 RESID 7 (A): CA 51.103 51.103 51.425 -0.322 RESID 7 (A): CB 19.036 19.036 19.889 -0.853 RESID 7 (A): H 8.401 8.401 8.653 -0.252 RESID 8 (G): N 104.612 104.612 109.153 -4.541 RESID 8 (G): CA 45.373 45.373 44.752 0.622 RESID 8 (G): H 8.134 8.134 8.239 -0.105 RESID 20 (P): HA 4.249 4.249 4.500 -0.251 RESID 20 (P): CA 65.266 65.266 64.134 1.132 RESID 20 (P): CB 32.111 32.111 32.036 0.075 RESID 21 (L): N 109.333 109.333 118.588 -9.255 RESID 21 (L): HA 4.285 4.285 4.132 0.153 RESID 21 (L): CA 52.514 52.514 54.085 -1.571 RESID 21 (L): CB 41.059 41.059 41.030 0.029 RESID 21 (L): H 7.497 7.497 7.893 -0.396 RESID 22 (I): N 122.694 122.694 121.351 1.343 RESID 22 (I): HA 3.625 3.625 3.933 -0.308 RESID 22 (I): CA 62.818 62.818 60.754 2.064 RESID 22 (I): CB 38.046 38.046 37.086 0.960 RESID 22 (I): H 7.550 7.550 7.209 0.341 RESID 23 (K): N 124.165 124.165 127.405 -3.240 RESID 23 (K): HA 4.634 4.634 4.471 0.163 RESID 23 (K): CA 55.008 55.008 56.449 -1.441 RESID 23 (K): CB 33.136 33.136 32.908 0.228 RESID 23 (K): H 7.973 7.973 8.488 -0.515 RESID 24 (L): N 124.041 124.041 127.609 -3.568 RESID 24 (L): HA 4.688 4.688 4.654 0.034 RESID 24 (L): CA 53.800 53.800 54.920 -1.121 RESID 24 (L): CB 44.599 44.599 44.485 0.114 RESID 24 (L): H 9.010 9.010 9.176 -0.166 RESID 25 (C): HA 3.989 3.989 4.226 -0.237 RESID 25 (C): CA 59.797 59.797 59.985 -0.188 RESID 25 (C): CB 26.086 26.086 26.158 -0.072 RESID 25 (C): H 8.445 8.445 9.315 -0.870 RESID 26 (G): CA 45.369 45.369 44.872 0.497 RESID 26 (G): H 8.564 8.564 8.436 0.128 RESID 27 (R): N 119.594 119.594 118.864 0.730 RESID 27 (R): HA 4.829 4.829 4.885 -0.056 RESID 27 (R): CA 53.755 53.755 54.173 -0.418 RESID 27 (R): CB 32.609 32.609 32.954 -0.345 RESID 27 (R): H 7.601 7.601 7.729 -0.128 RESID 28 (C): N 121.233 121.233 118.284 2.949 RESID 28 (C): HA 4.372 4.372 5.036 -0.664 RESID 28 (C): CA 59.667 59.667 58.989 0.678 RESID 28 (C): CB 27.708 27.708 28.661 -0.953 RESID 28 (C): H 8.541 8.541 9.137 -0.596 RESID 29 (L): N 124.858 124.858 125.509 -0.651 RESID 29 (L): HA 4.244 4.244 4.092 0.152 RESID 29 (L): CA 58.820 58.820 58.243 0.577 RESID 29 (L): CB 41.126 41.126 42.154 -1.028 RESID 29 (L): H 8.727 8.727 8.354 0.373 RESID 30 (I): N 113.730 113.730 119.403 -5.673 RESID 30 (I): HA 4.280 4.280 3.729 0.551 RESID 30 (I): CA 63.425 63.425 65.127 -1.702 RESID 30 (I): CB 38.230 38.230 38.068 0.162 RESID 30 (I): H 8.965 8.965 8.117 0.848 RESID 31 (D): N 123.420 123.420 121.050 2.370 RESID 31 (D): HA 4.398 4.398 4.635 -0.237 RESID 31 (D): CA 57.632 57.632 57.759 -0.127 RESID 31 (D): CB 40.161 40.161 40.948 -0.787 RESID 31 (D): H 8.086 8.086 7.949 0.137 RESID 32 (Y): N 116.041 116.041 118.898 -2.857 RESID 32 (Y): HA 4.141 4.141 4.239 -0.098 RESID 32 (Y): CA 61.150 61.150 62.060 -0.910 RESID 32 (Y): CB 36.828 36.828 38.467 -1.639 RESID 32 (Y): H 8.007 8.007 8.005 0.002 RESID 33 (V): N 119.618 119.618 120.416 -0.798 RESID 33 (V): HA 4.027 4.027 3.806 0.221 RESID 33 (V): CA 64.307 64.307 66.480 -2.173 RESID 33 (V): CB 33.005 33.005 31.675 1.330 RESID 33 (V): H 7.584 7.584 8.094 -0.510 RESID 34 (V): N 117.527 117.527 120.097 -2.570 RESID 34 (V): HA 3.197 3.197 3.557 -0.360 RESID 34 (V): CA 67.025 67.025 66.927 0.098 RESID 34 (V): CB 31.977 31.977 31.244 0.733 RESID 34 (V): H 8.127 8.127 8.671 -0.544 RESID 35 (S): N 110.295 110.295 115.369 -5.074 RESID 35 (S): HA 4.202 4.202 4.198 0.004 RESID 35 (S): CA 64.005 64.005 64.069 -0.064 RESID 35 (S): CB 60.590 60.590 60.642 -0.052 RESID 35 (S): H 7.718 7.718 8.383 -0.665 RESID 36 (P): HA 4.292 4.292 4.337 -0.045 RESID 36 (P): CA 65.311 65.311 65.596 -0.285 RESID 36 (P): CB 30.416 30.416 31.548 -1.132 RESID 37 (L): N 117.720 117.720 118.727 -1.007 RESID 37 (L): HA 3.907 3.907 4.087 -0.180 RESID 37 (L): CA 57.736 57.736 57.690 0.046 RESID 37 (L): CB 41.692 41.692 41.619 0.073 RESID 37 (L): H 6.761 6.761 7.330 -0.569 RESID 38 (L): N 121.961 121.961 119.352 2.609 RESID 38 (L): HA 4.020 4.020 4.001 0.019 RESID 38 (L): CA 57.149 57.149 57.671 -0.522 RESID 38 (L): CB 42.207 42.207 42.165 0.042 RESID 38 (L): H 8.318 8.318 8.564 -0.246 RESID 39 (K): N 115.820 115.820 115.489 0.331 RESID 39 (K): HA 4.432 4.432 4.207 0.225 RESID 39 (K): CA 55.708 55.708 56.995 -1.287 RESID 39 (K): CB 32.728 32.728 32.616 0.112 RESID 39 (K): H 6.960 6.960 7.744 -0.784 RESID 40 (S): N 117.398 117.398 116.622 0.776 RESID 40 (S): HA 4.702 4.702 4.408 0.294 RESID 40 (S): CA 58.644 58.644 58.467 0.177 RESID 40 (S): CB 65.644 65.644 64.772 0.872 RESID 40 (S): H 7.501 7.501 7.525 -0.024 RESID 41 (K): N 114.948 114.948 120.885 -5.937 RESID 41 (K): HA 4.421 4.421 4.103 0.318 RESID 41 (K): CA 56.001 56.001 57.832 -1.831 RESID 41 (K): CB 32.160 32.160 32.868 -0.708 RESID 41 (K): H 9.057 9.057 8.645 0.412 RESID 42 (V): N 121.283 121.283 115.350 5.933 RESID 42 (V): HA 4.293 4.293 4.033 0.260 RESID 42 (V): CA 62.265 62.265 63.004 -0.739 RESID 42 (V): CB 31.859 31.859 32.166 -0.307 RESID 42 (V): H 7.920 7.920 7.385 0.535 RESID 43 (N): N 122.386 122.386 122.570 -0.184 RESID 43 (N): HA 4.881 4.881 4.640 0.241 RESID 43 (N): CA 54.629 54.629 54.853 -0.224 RESID 43 (N): CB 38.734 38.734 40.654 -1.920 RESID 43 (N): H 8.334 8.334 8.933 -0.599 RESID 44 (N): N 117.830 117.830 116.574 1.256 RESID 44 (N): HA 4.968 4.968 4.926 0.042 RESID 44 (N): CA 52.541 52.541 52.615 -0.075 RESID 44 (N): CB 40.729 40.729 41.963 -1.234 RESID 44 (N): H 8.420 8.420 8.694 -0.274 RESID 45 (I): N 121.083 121.083 120.491 0.592 RESID 45 (I): HA 4.419 4.419 4.729 -0.310 RESID 45 (I): CA 60.335 60.335 58.607 1.728 RESID 45 (I): CB 40.300 40.300 37.528 2.772 RESID 45 (I): H 8.617 8.617 8.857 -0.240 RESID 46 (F): N 126.956 126.956 127.396 -0.440 RESID 46 (F): HA 5.383 5.383 5.403 -0.020 RESID 46 (F): CA 55.166 55.166 56.131 -0.965 RESID 46 (F): CB 40.822 40.822 40.753 0.069 RESID 46 (F): H 9.487 9.487 9.410 0.077 RESID 47 (I): N 121.877 121.877 125.500 -3.623 RESID 47 (I): HA 4.689 4.689 4.915 -0.226 RESID 47 (I): CA 60.513 60.513 59.991 0.522 RESID 47 (I): CB 39.388 39.388 39.733 -0.346 RESID 47 (I): H 9.123 9.123 9.227 -0.104 RESID 48 (A): N 130.572 130.572 131.810 -1.238 RESID 48 (A): HA 5.133 5.133 4.983 0.150 RESID 48 (A): CA 50.586 50.586 50.937 -0.351 RESID 48 (A): CB 19.697 19.697 20.069 -0.372 RESID 48 (A): H 8.909 8.909 8.867 0.042 RESID 49 (T): N 112.361 112.361 113.526 -1.165 RESID 49 (T): HA 4.351 4.351 5.174 -0.823 RESID 49 (T): CA 60.038 60.038 59.604 0.434 RESID 49 (T): CB 70.350 70.350 71.736 -1.386 RESID 49 (T): H 8.479 8.479 8.950 -0.471 RESID 50 (S): N 117.929 117.929 114.516 3.413 RESID 50 (S): HA 5.504 5.504 5.421 0.083 RESID 50 (S): CA 57.173 57.173 55.035 2.138 RESID 50 (S): CB 66.004 66.004 65.363 0.641 RESID 50 (S): H 8.224 8.224 8.257 -0.033 RESID 51 (P): HA 4.448 4.448 4.433 0.015 RESID 51 (P): CA 64.248 64.248 65.109 -0.861 RESID 51 (P): CB 31.454 31.454 31.671 -0.217 RESID 52 (N): N 111.328 111.328 114.928 -3.600 RESID 52 (N): HA 4.715 4.715 4.631 0.084 RESID 52 (N): CA 53.674 53.674 55.359 -1.685 RESID 52 (N): CB 39.388 39.388 38.766 0.622 RESID 52 (N): H 8.126 8.126 8.659 -0.533 RESID 53 (T): N 111.069 111.069 109.282 1.787 RESID 53 (T): HA 4.785 4.785 4.755 0.030 RESID 53 (T): CA 58.435 58.435 58.906 -0.471 RESID 53 (T): CB 69.350 69.350 69.627 -0.277 RESID 53 (T): H 8.015 8.015 7.627 0.388 RESID 54 (P): HA 4.504 4.504 4.927 -0.423 RESID 54 (P): CA 65.108 65.108 62.246 2.862 RESID 54 (P): CB 31.351 31.351 31.750 -0.399 RESID 55 (K): N 123.727 123.727 121.723 2.004 RESID 55 (K): HA 4.165 4.165 4.415 -0.250 RESID 55 (K): CA 58.635 58.635 57.570 1.065 RESID 55 (K): CB 30.000 30.000 34.358 -4.357 RESID 55 (K): H 10.670 10.670 8.047 2.623 RESID 56 (T): N 125.333 125.333 118.364 6.969 RESID 56 (T): HA 3.891 3.891 4.106 -0.215 RESID 56 (T): CA 68.413 68.413 67.144 1.269 RESID 56 (T): CB 67.546 67.546 68.582 -1.036 RESID 56 (T): H 9.850 9.850 8.073 1.777 RESID 57 (K): N 121.681 121.681 121.378 0.303 RESID 57 (K): HA 3.710 3.710 3.889 -0.179 RESID 57 (K): CA 60.784 60.784 60.742 0.042 RESID 57 (K): CB 31.427 31.427 32.337 -0.910 RESID 57 (K): H 7.489 7.489 7.695 -0.206 RESID 58 (E): N 116.752 116.752 118.034 -1.282 RESID 58 (E): HA 3.992 3.992 4.028 -0.036 RESID 58 (E): CA 59.122 59.122 59.205 -0.083 RESID 58 (E): CB 29.750 29.750 28.595 1.155 RESID 58 (E): H 7.508 7.508 8.184 -0.676 RESID 59 (Y): N 120.756 120.756 121.810 -1.054 RESID 59 (Y): HA 4.283 4.283 4.154 0.129 RESID 59 (Y): CA 61.114 61.114 61.359 -0.245 RESID 59 (Y): CB 38.810 38.810 38.809 0.001 RESID 59 (Y): H 8.565 8.565 7.843 0.722 RESID 60 (I): N 119.251 119.251 119.505 -0.254 RESID 60 (I): HA 3.516 3.516 3.397 0.119 RESID 60 (I): CA 63.139 63.139 65.678 -2.539 RESID 60 (I): CB 35.996 35.996 37.719 -1.723 RESID 60 (I): H 8.588 8.588 8.703 -0.115 RESID 61 (N): N 115.246 115.246 117.824 -2.578 RESID 61 (N): HA 4.425 4.425 4.366 0.059 RESID 61 (N): CA 54.931 54.931 56.375 -1.444 RESID 61 (N): CB 38.275 38.275 38.438 -0.163 RESID 61 (N): H 7.901 7.901 8.321 -0.420 RESID 62 (S): N 112.103 112.103 114.667 -2.564 RESID 62 (S): HA 4.418 4.418 4.263 0.155 RESID 62 (S): CA 59.613 59.613 60.942 -1.329 RESID 62 (S): CB 63.530 63.530 63.050 0.480 RESID 62 (S): H 7.519 7.519 7.546 -0.027 RESID 63 (A): N 123.469 123.469 124.479 -1.010 RESID 63 (A): HA 3.896 3.896 3.862 0.034 RESID 63 (A): CA 54.030 54.030 54.164 -0.134 RESID 63 (A): CB 18.255 18.255 18.084 0.171 RESID 63 (A): H 8.785 8.785 7.895 0.890 RESID 64 (Y): N 113.136 113.136 114.527 -1.391 RESID 64 (Y): HA 4.832 4.832 4.850 -0.018 RESID 64 (Y): CA 57.011 57.011 55.975 1.036 RESID 64 (Y): CB 36.310 36.310 36.812 -0.502 RESID 64 (Y): H 7.741 7.741 7.847 -0.106 RESID 65 (K): N 119.743 119.743 120.295 -0.552 RESID 65 (K): HA 4.075 4.075 4.263 -0.188 RESID 65 (K): CA 58.575 58.575 59.112 -0.537 RESID 65 (K): CB 31.809 31.809 32.181 -0.371 RESID 65 (K): H 6.710 6.710 7.446 -0.736 RESID 66 (D): N 116.236 116.236 115.399 0.837 RESID 66 (D): HA 4.518 4.518 4.488 0.030 RESID 66 (D): CA 54.885 54.885 53.150 1.735 RESID 66 (D): CB 40.148 40.148 40.095 0.053 RESID 66 (D): H 8.464 8.464 8.166 0.298 RESID 67 (Y): N 120.165 120.165 119.074 1.091 RESID 67 (Y): HA 4.556 4.556 4.202 0.354 RESID 67 (Y): CA 57.157 57.157 57.959 -0.802 RESID 67 (Y): CB 37.435 37.435 38.594 -1.159 RESID 67 (Y): H 7.772 7.772 7.653 0.119 RESID 68 (K): HA 4.215 4.215 4.237 -0.022 RESID 68 (K): CA 57.142 57.142 57.909 -0.767 RESID 68 (K): CB 31.845 31.845 32.628 -0.783 RESID 68 (K): H 8.189 8.189 8.918 -0.729 RESID 69 (N): N 113.782 113.782 116.532 -2.750 RESID 69 (N): HA 4.570 4.570 4.732 -0.162 RESID 69 (N): CA 52.516 52.516 53.026 -0.510 RESID 69 (N): CB 36.781 36.781 38.736 -1.955 RESID 69 (N): H 8.694 8.694 8.266 0.428 RESID 70 (I): N 119.594 119.594 121.425 -1.831 RESID 70 (I): HA 4.926 4.926 4.598 0.328 RESID 70 (I): CA 60.076 60.076 60.686 -0.610 RESID 70 (I): CB 38.398 38.398 38.974 -0.576 RESID 70 (I): H 7.065 7.065 7.619 -0.554 RESID 71 (V): N 128.247 128.247 128.971 -0.724 RESID 71 (V): HA 4.129 4.129 4.116 0.013 RESID 71 (V): CA 60.411 60.411 60.017 0.393 RESID 71 (V): CB 35.334 35.334 34.654 0.680 RESID 71 (V): H 8.254 8.254 8.953 -0.699 RESID 72 (V): N 126.351 126.351 127.722 -1.371 RESID 72 (V): HA 4.757 4.757 4.558 0.199 RESID 72 (V): CA 61.504 61.504 60.889 0.615 RESID 72 (V): CB 32.003 32.003 33.069 -1.065 RESID 72 (V): H 8.400 8.400 8.229 0.171 RESID 73 (I): N 125.755 125.755 125.081 0.674 RESID 73 (I): HA 4.300 4.300 4.650 -0.350 RESID 73 (I): CA 59.410 59.410 59.038 0.372 RESID 73 (I): CB 41.035 41.035 42.030 -0.995 RESID 73 (I): H 8.918 8.918 8.977 -0.059 RESID 74 (D): N 122.997 122.997 122.627 0.370 RESID 74 (D): HA 4.940 4.940 5.713 -0.773 RESID 74 (D): CA 53.782 53.782 53.072 0.710 RESID 74 (D): CB 42.226 42.226 43.277 -1.051 RESID 74 (D): H 8.118 8.118 8.292 -0.174 RESID 75 (T): N 114.040 114.040 117.519 -3.479 RESID 75 (T): HA 4.825 4.825 4.706 0.119 RESID 75 (T): CA 59.764 59.764 60.959 -1.195 RESID 75 (T): CB 71.822 71.822 71.718 0.104 RESID 75 (T): H 8.584 8.584 8.902 -0.318 RESID 76 (S): N 115.619 115.619 118.312 -2.693 RESID 76 (S): HA 4.285 4.285 4.273 0.012 RESID 76 (S): CA 60.943 60.943 60.264 0.679 RESID 76 (S): CB 62.652 62.652 62.927 -0.275 RESID 76 (S): H 10.293 10.293 8.852 1.441 RESID 77 (G): N 111.069 111.069 110.752 0.317 RESID 77 (G): CA 47.014 47.014 47.144 -0.130 RESID 77 (G): H 8.437 8.437 8.598 -0.161 RESID 78 (K): N 120.110 120.110 122.535 -2.425 RESID 78 (K): HA 4.084 4.084 4.089 -0.005 RESID 78 (K): CA 57.171 57.171 57.531 -0.359 RESID 78 (K): CB 32.535 32.535 32.556 -0.021 RESID 78 (K): H 8.821 8.821 8.085 0.736 RESID 79 (G): N 105.830 105.830 105.246 0.584 RESID 79 (G): CA 44.618 44.618 44.019 0.599 RESID 79 (G): H 7.314 7.314 8.338 -1.024 RESID 80 (Y): HA 4.088 4.088 4.170 -0.082 RESID 80 (Y): CA 62.555 62.555 62.652 -0.097 RESID 80 (Y): CB 38.501 38.501 38.893 -0.392 RESID 80 (Y): H 8.804 8.804 8.648 0.156 RESID 81 (I): N 117.442 117.442 114.410 3.032 RESID 81 (I): HA 3.616 3.616 3.680 -0.064 RESID 81 (I): CA 62.719 62.719 64.415 -1.696 RESID 81 (I): CB 36.908 36.908 37.492 -0.584 RESID 81 (I): H 8.205 8.205 8.482 -0.277 RESID 82 (E): N 121.402 121.402 121.394 0.008 RESID 82 (E): HA 3.909 3.909 3.923 -0.014 RESID 82 (E): CA 60.528 60.528 59.821 0.707 RESID 82 (E): CB 28.496 28.496 28.849 -0.353 RESID 82 (E): H 8.804 8.804 8.091 0.713 RESID 83 (D): N 120.627 120.627 121.030 -0.403 RESID 83 (D): HA 4.425 4.425 4.392 0.033 RESID 83 (D): CA 57.025 57.025 57.172 -0.147 RESID 83 (D): CB 39.565 39.565 41.191 -1.625 RESID 83 (D): H 8.672 8.672 8.264 0.408 RESID 84 (L): N 122.103 122.103 120.762 1.341 RESID 84 (L): HA 3.726 3.726 3.935 -0.209 RESID 84 (L): CA 58.644 58.644 58.083 0.561 RESID 84 (L): CB 41.418 41.418 40.922 0.496 RESID 84 (L): H 8.355 8.355 7.946 0.409 RESID 85 (N): N 116.365 116.365 117.570 -1.205 RESID 85 (N): HA 4.441 4.441 4.315 0.126 RESID 85 (N): CA 55.933 55.933 56.728 -0.795 RESID 85 (N): CB 38.236 38.236 38.372 -0.136 RESID 85 (N): H 8.225 8.225 8.371 -0.146 RESID 86 (E): N 118.561 118.561 120.434 -1.873 RESID 86 (E): HA 4.211 4.211 4.029 0.182 RESID 86 (E): CA 58.403 58.403 58.893 -0.490 RESID 86 (E): CB 30.150 30.150 29.382 0.768 RESID 86 (E): H 7.788 7.788 8.152 -0.364 RESID 87 (C): N 115.977 115.977 117.508 -1.531 RESID 87 (C): HA 4.534 4.534 4.338 0.196 RESID 87 (C): CA 60.840 60.840 63.938 -3.098 RESID 87 (C): CB 29.156 29.156 28.288 0.868 RESID 87 (C): H 7.906 7.906 8.446 -0.540 RESID 88 (I): N 117.140 117.140 117.517 -0.377 RESID 88 (I): HA 3.651 3.651 4.477 -0.826 RESID 88 (I): CA 65.618 65.618 64.085 1.533 RESID 88 (I): CB 38.409 38.409 36.970 1.439 RESID 88 (I): H 7.439 7.439 8.705 -1.266 RESID 89 (G): N 103.966 103.966 108.254 -4.288 RESID 89 (G): CA 45.438 45.438 46.480 -1.042 RESID 89 (G): H 8.076 8.076 7.894 0.182 RESID 90 (Y): N 117.134 117.134 118.214 -1.080 RESID 90 (Y): HA 3.754 3.754 4.311 -0.557 RESID 90 (Y): CA 58.747 58.747 58.159 0.588 RESID 90 (Y): CB 36.461 36.461 38.417 -1.956 RESID 90 (Y): H 7.435 7.435 7.367 0.068 RESID 91 (F): N 117.317 117.317 117.029 0.288 RESID 91 (F): HA 4.509 4.509 4.601 -0.092 RESID 91 (F): CA 56.909 56.909 57.011 -0.102 RESID 91 (F): CB 42.589 42.589 41.739 0.850 RESID 91 (F): H 7.426 7.426 7.360 0.066 RESID 92 (S): HA 4.602 4.602 4.627 -0.025 RESID 92 (S): H 8.646 8.646 8.775 -0.129 RESID 93 (E): N 121.680 121.680 120.916 0.764 RESID 93 (E): HA 4.887 4.887 4.818 0.069 RESID 93 (E): CA 53.750 53.750 53.224 0.526 RESID 93 (E): CB 31.179 31.179 32.507 -1.328 RESID 93 (E): H 8.049 8.049 7.863 0.186 RESID 94 (P): HA 4.845 4.845 4.584 0.261 RESID 94 (P): CA 64.039 64.039 62.982 1.057 RESID 94 (P): CB 31.436 31.436 32.508 -1.072 RESID 95 (F): N 121.556 121.556 117.390 4.166 RESID 95 (F): HA 5.059 5.059 5.075 -0.016 RESID 95 (F): CA 54.374 54.374 55.643 -1.269 RESID 95 (F): CB 42.574 42.574 41.685 0.889 RESID 95 (F): H 8.671 8.671 8.182 0.489 RESID 96 (L): N 121.432 121.432 121.482 -0.050 RESID 96 (L): HA 4.588 4.588 4.855 -0.267 RESID 96 (L): CA 53.868 53.868 53.727 0.141 RESID 96 (L): CB 44.598 44.598 43.714 0.884 RESID 96 (L): H 8.198 8.198 9.009 -0.811 RESID 97 (V): N 126.078 126.078 125.591 0.487 RESID 97 (V): HA 5.086 5.086 4.497 0.589 RESID 97 (V): CA 61.380 61.380 60.834 0.546 RESID 97 (V): CB 33.388 33.388 33.212 0.176 RESID 97 (V): H 9.421 9.421 9.178 0.243 RESID 98 (V): N 123.693 123.693 119.761 3.932 RESID 98 (V): HA 4.919 4.919 4.724 0.195 RESID 98 (V): CA 59.293 59.293 59.341 -0.048 RESID 98 (V): CB 35.492 35.492 34.828 0.664 RESID 98 (V): H 9.114 9.114 7.857 1.257 RESID 99 (S): N 118.500 118.500 115.578 2.922 RESID 99 (S): HA 4.687 4.687 4.890 -0.203 RESID 99 (S): CA 58.438 58.438 56.641 1.797 RESID 99 (S): CB 63.916 63.916 64.545 -0.629 RESID 99 (S): H 7.687 7.687 8.773 -1.086 RESID 100 (S): N 111.974 111.974 120.721 -8.747 RESID 100 (S): HA 4.049 4.049 4.380 -0.331 RESID 100 (S): CA 58.854 58.854 59.766 -0.912 RESID 100 (S): CB 64.005 64.005 62.926 1.079 RESID 100 (S): H 7.671 7.671 9.064 -1.393 RESID 101 (D): N 115.977 115.977 118.781 -2.804 RESID 101 (D): HA 4.604 4.604 4.777 -0.173 RESID 101 (D): CA 51.985 51.985 52.343 -0.358 RESID 101 (D): CB 40.731 40.731 40.740 -0.009 RESID 101 (D): H 7.666 7.666 7.652 0.014 RESID 102 (L): N 117.011 117.011 122.206 -5.195 RESID 102 (L): HA 4.529 4.529 4.690 -0.161 RESID 102 (L): CA 54.199 54.199 54.980 -0.781 RESID 102 (L): CB 44.314 44.314 41.726 2.588 RESID 102 (L): H 6.296 6.296 7.317 -1.021 RESID 103 (I): HA 4.290 4.290 4.490 -0.200 RESID 103 (I): H 8.495 8.495 7.875 0.620 RESID 104 (N): HA 4.712 4.712 4.859 -0.147 RESID 104 (N): CA 53.430 53.430 52.998 0.432 RESID 104 (N): CB 38.660 38.660 40.394 -1.734 RESID 104 (N): H 8.043 8.043 8.754 -0.711 RESID 105 (L): HA 5.089 5.089 4.503 0.586 RESID 105 (L): CA 53.310 53.310 55.794 -2.484 RESID 105 (L): CB 46.215 46.215 41.912 4.303 RESID 105 (L): H 8.469 8.469 8.633 -0.164 RESID 106 (K): HA 4.286 4.286 4.430 -0.144 RESID 106 (K): CA 56.840 56.840 56.758 0.082 RESID 106 (K): CB 32.830 32.830 32.768 0.062 RESID 106 (K): H 9.287 9.287 8.414 0.873 RESID 107 (S): N 118.638 118.638 114.900 3.738 RESID 107 (S): HA 3.986 3.986 4.137 -0.151 RESID 107 (S): CA 58.570 58.570 61.823 -3.253 RESID 107 (S): H 8.600 8.600 8.370 0.230 RESID 108 (K): N 118.990 118.990 120.472 -1.482 RESID 108 (K): HA 3.960 3.960 4.281 -0.321 RESID 108 (K): CA 59.433 59.433 58.295 1.138 RESID 108 (K): CB 31.959 31.959 32.223 -0.264 RESID 108 (K): H 6.275 6.275 8.225 -1.950 RESID 109 (I): N 118.431 118.431 121.725 -3.294 RESID 109 (I): HA 3.862 3.862 3.726 0.136 RESID 109 (I): CA 62.903 62.903 64.861 -1.958 RESID 109 (I): CB 37.931 37.931 37.792 0.139 RESID 109 (I): H 6.857 6.857 7.230 -0.373 RESID 110 (I): N 119.852 119.852 120.211 -0.359 RESID 110 (I): HA 3.385 3.385 3.518 -0.133 RESID 110 (I): CA 64.875 64.875 66.133 -1.258 RESID 110 (I): CB 37.204 37.204 37.536 -0.332 RESID 110 (I): H 7.420 7.420 8.184 -0.764 RESID 111 (N): N 117.216 117.216 118.305 -1.089 RESID 111 (N): HA 4.191 4.191 4.503 -0.312 RESID 111 (N): CA 55.677 55.677 56.171 -0.494 RESID 111 (N): CB 36.734 36.734 37.694 -0.960 RESID 111 (N): H 8.428 8.428 7.771 0.657 RESID 112 (S): N 114.401 114.401 117.232 -2.831 RESID 112 (S): HA 4.319 4.319 4.289 0.030 RESID 112 (S): CA 61.571 61.571 62.118 -0.547 RESID 112 (S): CB 62.604 62.604 62.971 -0.367 RESID 112 (S): H 7.696 7.696 8.166 -0.470 RESID 113 (I): N 125.705 125.705 122.285 3.420 RESID 113 (I): HA 3.560 3.560 3.860 -0.300 RESID 113 (I): CA 65.327 65.327 63.769 1.558 RESID 113 (I): CB 38.280 38.280 36.863 1.417 RESID 113 (I): H 7.871 7.871 8.243 -0.372 RESID 114 (V): N 119.594 119.594 121.221 -1.627 RESID 114 (V): HA 3.245 3.245 3.868 -0.623 RESID 114 (V): CA 67.082 67.082 67.595 -0.513 RESID 114 (V): CB 32.242 32.242 31.734 0.508 RESID 114 (V): H 7.965 7.965 8.054 -0.089 RESID 115 (D): N 115.590 115.590 119.934 -4.344 RESID 115 (D): HA 4.492 4.492 4.369 0.123 RESID 115 (D): CA 56.956 56.956 57.758 -0.802 RESID 115 (D): CB 39.678 39.678 41.080 -1.402 RESID 115 (D): H 8.170 8.170 8.259 -0.089 RESID 116 (Y): N 122.848 122.848 120.516 2.332 RESID 116 (Y): HA 4.138 4.138 4.159 -0.021 RESID 116 (Y): CA 61.345 61.345 61.900 -0.555 RESID 116 (Y): CB 38.351 38.351 38.816 -0.465 RESID 116 (Y): H 8.421 8.421 8.196 0.225 RESID 117 (F): N 118.351 118.351 120.688 -2.337 RESID 117 (F): HA 3.801 3.801 4.037 -0.236 RESID 117 (F): CA 62.315 62.315 61.846 0.468 RESID 117 (F): CB 38.226 38.226 38.867 -0.640 RESID 117 (F): H 8.552 8.552 8.803 -0.251 RESID 118 (Y): N 114.815 114.815 118.097 -3.282 RESID 118 (Y): HA 4.041 4.041 3.879 0.162 RESID 118 (Y): CA 61.353 61.353 62.360 -1.007 RESID 118 (Y): CB 36.770 36.770 37.999 -1.230 RESID 118 (Y): H 7.819 7.819 8.645 -0.826 RESID 119 (C): N 120.627 120.627 119.037 1.590 RESID 119 (C): HA 4.094 4.094 3.931 0.163 RESID 119 (C): CA 62.453 62.453 63.460 -1.007 RESID 119 (C): CB 25.998 25.998 26.961 -0.963 RESID 119 (C): H 8.122 8.122 8.019 0.103 RESID 120 (I): N 119.206 119.206 120.408 -1.202 RESID 120 (I): HA 3.726 3.726 3.439 0.287 RESID 120 (I): CA 63.327 63.327 65.139 -1.812 RESID 120 (I): CB 36.492 36.492 37.389 -0.897 RESID 120 (I): H 8.171 8.171 7.935 0.236 RESID 121 (K): N 121.531 121.531 119.960 1.571 RESID 121 (K): HA 3.726 3.726 3.969 -0.243 RESID 121 (K): CA 56.852 56.852 58.438 -1.586 RESID 121 (K): CB 31.927 31.927 31.330 0.597 RESID 121 (K): H 7.938 7.938 7.873 0.065 RESID 122 (A): N 117.855 117.855 121.121 -3.266 RESID 122 (A): HA 4.048 4.048 4.070 -0.022 RESID 122 (A): CA 53.574 53.574 54.773 -1.199 RESID 122 (A): CB 18.026 18.026 18.521 -0.495 RESID 122 (A): H 7.170 7.170 7.886 -0.716 RESID 123 (K): N 116.107 116.107 116.724 -0.617 RESID 123 (K): HA 4.231 4.231 4.226 0.005 RESID 123 (K): CA 57.413 57.413 57.750 -0.337 RESID 123 (K): CB 33.662 33.662 33.454 0.208 RESID 123 (K): H 7.107 7.107 7.683 -0.576 RESID 124 (T): N 113.283 113.283 117.213 -3.930 RESID 124 (T): HA 4.622 4.622 4.784 -0.162 RESID 124 (T): CA 57.443 57.443 59.681 -2.238 RESID 124 (T): CB 69.312 69.312 69.119 0.193 RESID 124 (T): H 8.475 8.475 8.002 0.473 RESID 125 (P): HA 4.612 4.612 4.285 0.327 RESID 125 (P): CA 64.175 64.175 64.432 -0.257 RESID 125 (P): CB 31.958 31.958 32.007 -0.049 RESID 126 (D): N 115.073 115.073 117.337 -2.264 RESID 126 (D): HA 4.401 4.401 4.408 -0.007 RESID 126 (D): CA 53.385 53.385 55.614 -2.229 RESID 126 (D): CB 39.485 39.485 40.678 -1.192 RESID 126 (D): H 8.228 8.228 8.467 -0.239 RESID 127 (V): N 120.369 120.369 120.051 0.318 RESID 127 (V): HA 3.456 3.456 3.769 -0.313 RESID 127 (V): CA 64.922 64.922 63.655 1.267 RESID 127 (V): CB 31.670 31.670 31.802 -0.132 RESID 127 (V): H 7.533 7.533 7.363 0.170 RESID 128 (E): N 124.563 124.563 125.504 -0.941 RESID 128 (E): HA 4.396 4.396 4.747 -0.351 RESID 128 (E): CA 55.677 55.677 55.845 -0.168 RESID 128 (E): CB 33.491 33.491 31.360 2.131 RESID 128 (E): H 8.394 8.394 8.689 -0.295 RESID 129 (A): N 120.240 120.240 121.135 -0.895 RESID 129 (A): HA 4.746 4.746 4.702 0.044 RESID 129 (A): CA 50.489 50.489 51.539 -1.050 RESID 129 (A): CB 22.559 22.559 22.402 0.157 RESID 129 (A): H 8.072 8.072 7.897 0.175 RESID 130 (L): N 121.224 121.224 121.135 0.089 RESID 130 (L): HA 5.239 5.239 5.080 0.159 RESID 130 (L): CA 52.689 52.689 54.069 -1.380 RESID 130 (L): CB 49.147 49.147 46.523 2.624 RESID 130 (L): H 9.174 9.174 8.743 0.431 RESID 131 (A): N 130.500 130.500 128.056 2.444 RESID 131 (A): HA 4.968 4.968 4.784 0.184 RESID 131 (A): CA 50.489 50.489 50.507 -0.018 RESID 131 (A): CB 20.076 20.076 22.677 -2.601 RESID 131 (A): H 9.010 9.010 9.260 -0.250 RESID 132 (V): N 122.575 122.575 117.294 5.281 RESID 132 (V): HA 4.719 4.719 5.478 -0.759 RESID 132 (V): CA 61.996 61.996 59.768 2.228 RESID 132 (V): CB 31.226 31.226 34.832 -3.606 RESID 132 (V): H 7.451 7.451 8.336 -0.885 RESID 133 (M): N 127.214 127.214 122.025 5.189 RESID 133 (M): HA 5.283 5.283 4.985 0.298 RESID 133 (M): CA 53.187 53.187 54.459 -1.272 RESID 133 (M): CB 37.536 37.536 37.524 0.012 RESID 133 (M): H 9.226 9.226 8.414 0.812 RESID 134 (I): N 119.296 119.296 115.785 3.511 RESID 134 (I): HA 5.301 5.301 4.936 0.365 RESID 134 (I): CA 57.053 57.053 57.488 -0.435 RESID 134 (I): CB 41.972 41.972 39.754 2.218 RESID 134 (I): H 9.242 9.242 7.985 1.257 RESID 135 (P): HA 4.615 4.615 4.383 0.232 RESID 135 (P): CA 63.400 63.400 62.620 0.781 RESID 135 (P): CB 32.401 32.401 32.438 -0.037 RESID 136 (K): N 123.856 123.856 125.152 -1.296 RESID 136 (K): HA 3.872 3.872 3.987 -0.115 RESID 136 (K): CA 59.501 59.501 59.007 0.494 RESID 136 (K): CB 32.343 32.343 32.469 -0.126 RESID 136 (K): H 8.483 8.483 8.613 -0.130 RESID 137 (E): N 116.091 116.091 115.926 0.165 RESID 137 (E): HA 4.091 4.091 4.105 -0.014 RESID 137 (E): CA 58.346 58.346 58.829 -0.483 RESID 137 (E): CB 28.428 28.428 29.578 -1.150 RESID 137 (E): H 9.133 9.133 8.421 0.712 RESID 138 (K): N 116.786 116.786 115.865 0.921 RESID 138 (K): HA 4.228 4.228 4.222 0.006 RESID 138 (K): CA 54.977 54.977 56.742 -1.765 RESID 138 (K): CB 32.702 32.702 32.786 -0.084 RESID 138 (K): H 7.774 7.774 7.552 0.222 RESID 139 (Y): N 122.480 122.480 124.605 -2.125 RESID 139 (Y): HA 4.613 4.613 4.502 0.111 RESID 139 (Y): CA 55.646 55.646 56.259 -0.613 RESID 139 (Y): CB 40.911 40.911 38.914 1.997 RESID 139 (Y): H 7.655 7.655 7.552 0.103 RESID 140 (P): HA 4.251 4.251 4.314 -0.063 RESID 140 (P): CA 63.487 63.487 63.106 0.381 RESID 140 (P): CB 31.343 31.343 32.392 -1.049 RESID 141 (N): N 116.401 116.401 121.372 -4.971 RESID 141 (N): HA 4.789 4.789 4.581 0.208 RESID 141 (N): CA 51.804 51.804 53.180 -1.376 RESID 141 (N): CB 38.580 38.580 38.518 0.062 RESID 141 (N): H 7.696 7.696 8.598 -0.902 RESID 142 (P): HA 4.425 4.425 4.499 -0.074 RESID 142 (P): CA 63.300 63.300 63.491 -0.191 RESID 142 (P): CB 31.635 31.635 32.104 -0.469 RESID 143 (S): H 8.316 8.316 7.943 0.373 RESID 145 (D): HA 4.620 4.620 4.676 -0.056 RESID 145 (D): CA 54.520 54.520 55.111 -0.591 RESID 145 (D): CB 40.700 40.700 42.269 -1.569 RESID 145 (D): H 8.356 8.356 7.967 0.389 RESID 146 (F): HA 4.624 4.624 4.147 0.477 RESID 146 (F): CA 58.250 58.250 59.087 -0.837 RESID 146 (F): H 8.446 8.446 8.174 0.272 RESID 147 (N): HA 4.710 4.710 4.392 0.318 RESID 147 (N): CA 53.430 53.430 54.601 -1.171 RESID 147 (N): CB 38.660 38.660 37.436 1.224 RESID 147 (N): H 8.396 8.396 8.933 -0.537 RESID 148 (G): CA 45.355 45.355 44.405 0.950 RESID 148 (G): H 9.112 9.112 7.953 1.159 RESID 149 (L): N 121.919 121.919 122.174 -0.255 RESID 149 (L): HA 4.948 4.948 4.587 0.361 RESID 149 (L): CA 53.188 53.188 54.251 -1.063 RESID 149 (L): CB 45.563 45.563 42.935 2.627 RESID 149 (L): H 7.665 7.665 8.229 -0.564 RESID 150 (V): N 121.919 121.919 116.216 5.703 RESID 150 (V): HA 4.591 4.591 4.497 0.094 RESID 150 (V): CA 58.216 58.216 58.362 -0.146 RESID 150 (V): CB 34.491 34.491 32.300 2.192 RESID 150 (V): H 9.516 9.516 8.499 1.017 RESID 151 (P): HA 4.769 4.769 4.465 0.304 RESID 151 (P): CA 63.308 63.308 61.974 1.334 RESID 151 (P): CB 31.701 31.701 32.678 -0.977 RESID 152 (A): N 123.469 123.469 122.654 0.815 RESID 152 (A): HA 4.302 4.302 4.373 -0.071 RESID 152 (A): CA 52.261 52.261 52.372 -0.111 RESID 152 (A): CB 20.082 20.082 20.360 -0.278 RESID 152 (A): H 8.450 8.450 8.134 0.316 RESID 153 (G): N 102.053 102.053 105.691 -3.638 RESID 153 (G): CA 45.349 45.349 44.969 0.380 RESID 153 (G): H 8.112 8.112 8.026 0.086 RESID 154 (I): N 116.269 116.269 117.865 -1.596 RESID 154 (I): HA 4.979 4.979 4.715 0.264 RESID 154 (I): CA 59.505 59.505 59.271 0.234 RESID 154 (I): CB 41.582 41.582 41.435 0.147 RESID 154 (I): H 6.960 6.960 7.915 -0.955 RESID 155 (N): N 122.369 122.369 118.957 3.412 RESID 155 (N): HA 5.460 5.460 5.326 0.134 RESID 155 (N): CA 51.908 51.908 51.612 0.296 RESID 155 (N): CB 42.687 42.687 42.804 -0.117 RESID 155 (N): H 8.647 8.647 8.845 -0.198 RESID 156 (V): N 121.209 121.209 121.250 -0.041 RESID 156 (V): HA 4.619 4.619 4.488 0.131 RESID 156 (V): CA 61.320 61.320 60.916 0.404 RESID 156 (V): CB 32.484 32.484 33.804 -1.320 RESID 156 (V): H 9.138 9.138 8.827 0.311 RESID 157 (V): N 123.122 123.122 122.300 0.822 RESID 157 (V): HA 4.352 4.352 4.576 -0.224 RESID 157 (V): CA 59.461 59.461 59.281 0.180 RESID 157 (V): CB 34.948 34.948 35.150 -0.202 RESID 157 (V): H 8.307 8.307 8.508 -0.201 RESID 158 (S): N 117.209 117.209 119.185 -1.976 RESID 158 (S): HA 4.634 4.634 4.874 -0.240 RESID 158 (S): CA 58.404 58.404 55.596 2.808 RESID 158 (S): CB 62.493 62.493 63.481 -0.988 RESID 158 (S): H 8.989 8.989 8.361 0.628 RESID 159 (P): HA 4.665 4.665 4.490 0.175 RESID 159 (P): CA 61.827 61.827 63.114 -1.287 RESID 159 (P): CB 27.797 27.797 31.192 -3.396 RESID 160 (K): N 123.495 123.495 122.140 1.355 RESID 160 (K): HA 4.381 4.381 4.542 -0.161 RESID 160 (K): CA 54.045 54.045 53.513 0.532 RESID 160 (K): CB 34.517 34.517 35.778 -1.261 RESID 160 (K): H 8.182 8.182 8.009 0.173 RESID 161 (H): HA 4.574 4.574 4.758 -0.184 RESID 161 (H): CA 55.931 55.931 55.186 0.745 RESID 161 (H): CB 30.982 30.982 33.219 -2.237 RESID 161 (H): H 8.276 8.276 8.127 0.149 RESID 162 (G): CA 45.330 45.330 45.640 -0.310 RESID 162 (G): H 8.366 8.366 8.788 -0.422 RESID 163 (Y): HA 4.166 4.166 4.781 -0.615 RESID 163 (Y): CA 59.090 59.090 57.090 2.000 RESID 163 (Y): CB 38.282 38.282 41.088 -2.806 RESID 163 (Y): H 8.396 8.396 8.274 0.122 RESID 164 (Q): N 125.333 125.333 120.277 5.056 RESID 164 (Q): HA 4.390 4.390 4.527 -0.137 RESID 164 (Q): CA 53.771 53.771 54.630 -0.860 RESID 164 (Q): CB 30.506 30.506 31.302 -0.796 RESID 164 (Q): H 7.442 7.442 8.442 -1.000 RESID 165 (K): N 124.316 124.316 121.338 2.978 RESID 165 (K): HA 4.068 4.068 4.211 -0.143 RESID 165 (K): CA 57.149 57.149 57.191 -0.043 RESID 165 (K): CB 31.809 31.809 33.242 -1.433 RESID 165 (K): H 8.743 8.743 8.791 -0.048 RESID 166 (E): N 130.650 130.650 126.283 4.367 RESID 166 (E): HA 4.984 4.984 4.713 0.271 RESID 166 (E): CA 54.657 54.657 54.764 -0.107 RESID 166 (E): CB 33.976 33.976 32.447 1.529 RESID 166 (E): H 8.373 8.373 8.580 -0.207 RESID 167 (E): N 125.631 125.631 124.406 1.225 RESID 167 (E): HA 4.721 4.721 4.643 0.078 RESID 167 (E): CA 54.138 54.138 54.536 -0.398 RESID 167 (E): CB 32.866 32.866 32.242 0.624 RESID 167 (E): H 8.147 8.147 8.927 -0.780 RESID 168 (I): N 119.469 119.469 121.466 -1.997 RESID 168 (I): HA 5.014 5.014 5.169 -0.155 RESID 168 (I): CA 59.756 59.756 59.110 0.646 RESID 168 (I): CB 40.697 40.697 39.761 0.936 RESID 168 (I): H 8.701 8.701 8.448 0.253 RESID 169 (M): N 126.600 126.600 128.050 -1.450 RESID 169 (M): HA 4.477 4.477 4.893 -0.416 RESID 169 (M): CA 53.990 53.990 53.310 0.680 RESID 169 (M): CB 35.624 35.624 36.538 -0.914 RESID 169 (M): H 8.572 8.572 8.630 -0.058 RESID 170 (V): N 127.817 127.817 125.519 2.298 RESID 170 (V): HA 4.669 4.669 5.071 -0.402 RESID 170 (V): CA 61.385 61.385 60.993 0.392 RESID 170 (V): CB 32.155 32.155 33.068 -0.913 RESID 170 (V): H 8.467 8.467 8.229 0.238 RESID 171 (I): N 123.817 123.817 124.903 -1.086 RESID 171 (I): HA 4.530 4.530 4.522 0.008 RESID 171 (I): CA 59.261 59.261 58.910 0.351 RESID 171 (I): CB 40.834 40.834 40.364 0.470 RESID 171 (I): H 8.670 8.670 7.894 0.776 RESID 172 (D): N 121.727 121.727 120.698 1.029 RESID 172 (D): HA 4.706 4.706 4.782 -0.076 RESID 172 (D): CA 52.445 52.445 53.469 -1.024 RESID 172 (D): CB 40.420 40.420 40.822 -0.402 RESID 172 (D): H 8.338 8.338 8.346 -0.008 RESID 173 (E): N 117.527 117.527 120.617 -3.090 RESID 173 (E): HA 4.426 4.426 4.527 -0.101 RESID 173 (E): CA 54.088 54.088 54.930 -0.842 RESID 173 (E): CB 33.002 33.002 32.415 0.587 RESID 173 (E): H 7.064 7.064 8.155 -1.091 RESID 174 (L): N 120.885 120.885 123.089 -2.204 RESID 174 (L): HA 4.222 4.222 4.359 -0.137 RESID 174 (L): CA 54.938 54.938 53.698 1.240 RESID 174 (L): CB 41.212 41.212 42.253 -1.041 RESID 174 (L): H 8.381 8.381 8.321 0.060 RESID 175 (I): N 126.439 126.439 113.879 12.560 RESID 175 (I): HA 4.455 4.455 4.337 0.118 RESID 175 (I): CA 60.295 60.295 58.941 1.354 RESID 175 (I): CB 40.030 40.030 41.746 -1.716 RESID 175 (I): H 6.744 6.744 7.585 -0.841 RESID 176 (F): HA 4.624 4.624 4.676 -0.052 RESID 176 (F): CA 58.250 58.250 56.634 1.616 RESID 176 (F): H 8.446 8.446 8.091 0.355 RESID 177 (N): HA 4.710 4.710 5.334 -0.624 RESID 177 (N): CA 53.430 53.430 52.045 1.385 RESID 177 (N): CB 38.660 38.660 39.332 -0.672 RESID 177 (N): H 8.396 8.396 8.378 0.018 RESID 178 (I): HA 3.921 3.921 4.020 -0.099 RESID 178 (I): H 8.286 8.286 8.597 -0.311 RESID 179 (N): HA 4.826 4.826 5.460 -0.634 RESID 179 (N): CA 53.430 53.430 52.990 0.440 RESID 179 (N): CB 41.458 41.458 41.366 0.092 RESID 179 (N): H 8.552 8.552 9.097 -0.545 RESID 180 (T): N 109.911 109.911 111.568 -1.657 RESID 180 (T): HA 4.763 4.763 4.621 0.142 RESID 180 (T): CA 59.450 59.450 59.932 -0.482 RESID 180 (T): CB 73.234 73.234 72.290 0.944 RESID 180 (T): H 8.459 8.459 8.345 0.114 RESID 181 (K): N 126.333 126.333 120.724 5.609 RESID 181 (K): HA 3.870 3.870 4.010 -0.140 RESID 181 (K): CA 59.578 59.578 59.191 0.387 RESID 181 (K): CB 32.397 32.397 31.409 0.988 RESID 181 (K): H 9.532 9.532 8.747 0.785 RESID 182 (D): HA 4.624 4.624 4.457 0.167 RESID 182 (D): CA 57.144 57.144 57.337 -0.193 RESID 182 (D): CB 41.776 41.776 40.155 1.621 RESID 182 (D): H 8.445 8.445 8.494 -0.049 RESID 183 (D): N 121.015 121.015 120.850 0.165 RESID 183 (D): HA 4.549 4.549 4.417 0.132 RESID 183 (D): CA 56.970 56.970 57.087 -0.117 RESID 183 (D): CB 41.745 41.745 40.474 1.271 RESID 183 (D): H 7.791 7.791 7.607 0.184 RESID 184 (L): N 119.693 119.693 120.023 -0.330 RESID 184 (L): HA 3.958 3.958 3.909 0.049 RESID 184 (L): CA 57.895 57.895 58.348 -0.453 RESID 184 (L): CB 41.418 41.418 41.541 -0.123 RESID 184 (L): H 7.540 7.540 7.434 0.106 RESID 185 (K): N 118.302 118.302 118.914 -0.612 RESID 185 (K): HA 4.095 4.095 3.971 0.124 RESID 185 (K): CA 58.644 58.644 58.992 -0.348 RESID 185 (K): CB 31.609 31.609 32.018 -0.409 RESID 185 (K): H 7.488 7.488 7.469 0.019 RESID 186 (L): N 120.756 120.756 119.956 0.800 RESID 186 (L): HA 4.065 4.065 3.889 0.176 RESID 186 (L): CA 57.496 57.496 58.054 -0.558 RESID 186 (L): CB 41.197 41.197 41.816 -0.619 RESID 186 (L): H 7.462 7.462 7.891 -0.429 RESID 187 (A): N 119.852 119.852 120.449 -0.597 RESID 187 (A): HA 3.778 3.778 3.592 0.186 RESID 187 (A): CA 54.941 54.941 55.052 -0.111 RESID 187 (A): CB 19.228 19.228 18.381 0.847 RESID 187 (A): H 8.406 8.406 8.419 -0.013 RESID 188 (E): N 115.977 115.977 118.965 -2.988 RESID 188 (E): HA 3.721 3.721 4.050 -0.329 RESID 188 (E): CA 59.852 59.852 58.598 1.254 RESID 188 (E): CB 29.545 29.545 28.686 0.859 RESID 188 (E): H 7.961 7.961 8.190 -0.229 RESID 189 (M): N 116.365 116.365 118.323 -1.958 RESID 189 (M): HA 4.070 4.070 4.183 -0.113 RESID 189 (M): CA 58.132 58.132 57.703 0.429 RESID 189 (M): CB 32.095 32.095 31.657 0.438 RESID 189 (M): H 7.425 7.425 8.022 -0.597 RESID 190 (L): N 119.569 119.569 118.009 1.560 RESID 190 (L): HA 3.976 3.976 4.170 -0.194 RESID 190 (L): CA 57.053 57.053 58.074 -1.021 RESID 190 (L): CB 42.070 42.070 40.671 1.399 RESID 190 (L): H 7.997 7.997 7.352 0.645 RESID 191 (L): N 119.445 119.445 120.230 -0.785 RESID 191 (L): HA 4.097 4.097 3.887 0.210 RESID 191 (L): CA 56.930 56.930 58.007 -1.077 RESID 191 (L): CB 41.898 41.898 41.160 0.738 RESID 191 (L): H 8.042 8.042 7.891 0.151 RESID 192 (K): N 118.873 118.873 119.661 -0.788 RESID 192 (K): HA 4.211 4.211 3.942 0.269 RESID 192 (K): CA 58.631 58.631 59.631 -1.000 RESID 192 (K): CB 32.149 32.149 32.267 -0.117 RESID 192 (K): H 7.810 7.810 8.265 -0.455 RESID 193 (K): HA 4.191 4.191 4.080 0.111 RESID 193 (K): CA 57.242 57.242 58.680 -1.438 RESID 193 (K): CB 32.283 32.283 32.040 0.243 RESID 193 (K): H 8.189 8.189 7.513 0.676 RESID 194 (D): N 119.336 119.336 117.751 1.585 RESID 194 (D): HA 4.647 4.647 4.639 0.008 RESID 194 (D): CA 54.426 54.426 55.741 -1.315 RESID 194 (D): CB 41.215 41.215 41.332 -0.117 RESID 194 (D): H 7.893 7.893 7.895 -0.002 RESID 195 (G): N 108.357 108.357 106.576 1.781 RESID 195 (G): CA 45.373 45.373 45.035 0.338 RESID 195 (G): H 8.015 8.015 8.179 -0.164 N HA C CA CB H RESID 3 (A): -3.515 1.044 ----- -0.730 3.005 -0.147 RESID 4 (L): -2.255 -0.020 ----- -0.846 0.685 0.756 RESID 5 (I): -3.157 0.368 ----- -0.891 -0.108 0.198 RESID 6 (M): 0.253 -0.564 ----- 0.024 0.138 -0.194 RESID 7 (A): 4.491 -0.041 ----- -0.322 -0.853 -0.252 RESID 8 (G): -4.541 ----- ----- 0.622 ----- -0.105 RESID 20 (P): ----- -0.251 ----- 1.132 0.075 ----- RESID 21 (L): -9.255 0.153 ----- -1.571 0.029 -0.396 RESID 22 (I): 1.343 -0.308 ----- 2.064 0.960 0.341 RESID 23 (K): -3.240 0.163 ----- -1.441 0.228 -0.515 RESID 24 (L): -3.568 0.034 ----- -1.121 0.114 -0.166 RESID 25 (C): ----- -0.237 ----- -0.188 -0.072 -0.870 RESID 26 (G): ----- ----- ----- 0.497 ----- 0.128 RESID 27 (R): 0.730 -0.056 ----- -0.418 -0.345 -0.128 RESID 28 (C): 2.949 -0.664 ----- 0.678 -0.953 -0.596 RESID 29 (L): -0.651 0.152 ----- 0.577 -1.028 0.373 RESID 30 (I): -5.673 0.551 ----- -1.702 0.162 0.848 RESID 31 (D): 2.370 -0.237 ----- -0.127 -0.787 0.137 RESID 32 (Y): -2.857 -0.098 ----- -0.910 -1.639 0.002 RESID 33 (V): -0.798 0.221 ----- -2.173 1.330 -0.510 RESID 34 (V): -2.570 -0.360 ----- 0.098 0.733 -0.544 RESID 35 (S): -5.074 0.004 ----- -0.064 -0.052 -0.665 RESID 36 (P): ----- -0.045 ----- -0.285 -1.132 ----- RESID 37 (L): -1.007 -0.180 ----- 0.046 0.073 -0.569 RESID 38 (L): 2.609 0.019 ----- -0.522 0.042 -0.246 RESID 39 (K): 0.331 0.225 ----- -1.287 0.112 -0.784 RESID 40 (S): 0.776 0.294 ----- 0.177 0.872 -0.024 RESID 41 (K): -5.937 0.318 ----- -1.831 -0.708 0.412 RESID 42 (V): 5.933 0.260 ----- -0.739 -0.307 0.535 RESID 43 (N): -0.184 0.241 ----- -0.224 -1.920 -0.599 RESID 44 (N): 1.256 0.042 ----- -0.075 -1.234 -0.274 RESID 45 (I): 0.592 -0.310 ----- 1.728 2.772 -0.240 RESID 46 (F): -0.440 -0.020 ----- -0.965 0.069 0.077 RESID 47 (I): -3.623 -0.226 ----- 0.522 -0.346 -0.104 RESID 48 (A): -1.238 0.150 ----- -0.351 -0.372 0.042 RESID 49 (T): -1.165 -0.823 ----- 0.434 -1.386 -0.471 RESID 50 (S): 3.413 0.083 ----- 2.138 0.641 -0.033 RESID 51 (P): ----- 0.015 ----- -0.861 -0.217 ----- RESID 52 (N): -3.600 0.084 ----- -1.685 0.622 -0.533 RESID 53 (T): 1.787 0.030 ----- -0.471 -0.277 0.388 RESID 54 (P): ----- -0.423 ----- 2.862 -0.399 ----- RESID 55 (K): 2.004 -0.250 ----- 1.065 -4.357 2.623 RESID 56 (T): 6.969 -0.215 ----- 1.269 -1.036 1.777 RESID 57 (K): 0.303 -0.179 ----- 0.042 -0.910 -0.206 RESID 58 (E): -1.282 -0.036 ----- -0.083 1.155 -0.676 RESID 59 (Y): -1.054 0.129 ----- -0.245 0.001 0.722 RESID 60 (I): -0.254 0.119 ----- -2.539 -1.723 -0.115 RESID 61 (N): -2.578 0.059 ----- -1.444 -0.163 -0.420 RESID 62 (S): -2.564 0.155 ----- -1.329 0.480 -0.027 RESID 63 (A): -1.010 0.034 ----- -0.134 0.171 0.890 RESID 64 (Y): -1.391 -0.018 ----- 1.036 -0.502 -0.106 RESID 65 (K): -0.552 -0.188 ----- -0.537 -0.371 -0.736 RESID 66 (D): 0.837 0.030 ----- 1.735 0.053 0.298 RESID 67 (Y): 1.091 0.354 ----- -0.802 -1.159 0.119 RESID 68 (K): ----- -0.022 ----- -0.767 -0.783 -0.729 RESID 69 (N): -2.750 -0.162 ----- -0.510 -1.955 0.428 RESID 70 (I): -1.831 0.328 ----- -0.610 -0.576 -0.554 RESID 71 (V): -0.724 0.013 ----- 0.393 0.680 -0.699 RESID 72 (V): -1.371 0.199 ----- 0.615 -1.065 0.171 RESID 73 (I): 0.674 -0.350 ----- 0.372 -0.995 -0.059 RESID 74 (D): 0.370 -0.773 ----- 0.710 -1.051 -0.174 RESID 75 (T): -3.479 0.119 ----- -1.195 0.104 -0.318 RESID 76 (S): -2.693 0.012 ----- 0.679 -0.275 1.441 RESID 77 (G): 0.317 ----- ----- -0.130 ----- -0.161 RESID 78 (K): -2.425 -0.005 ----- -0.359 -0.021 0.736 RESID 79 (G): 0.584 ----- ----- 0.599 ----- -1.024 RESID 80 (Y): ----- -0.082 ----- -0.097 -0.392 0.156 RESID 81 (I): 3.032 -0.064 ----- -1.696 -0.584 -0.277 RESID 82 (E): 0.008 -0.014 ----- 0.707 -0.353 0.713 RESID 83 (D): -0.403 0.033 ----- -0.147 -1.625 0.408 RESID 84 (L): 1.341 -0.209 ----- 0.561 0.496 0.409 RESID 85 (N): -1.205 0.126 ----- -0.795 -0.136 -0.146 RESID 86 (E): -1.873 0.182 ----- -0.490 0.768 -0.364 RESID 87 (C): -1.531 0.196 ----- -3.098 0.868 -0.540 RESID 88 (I): -0.377 -0.826 ----- 1.533 1.439 -1.266 RESID 89 (G): -4.288 ----- ----- -1.042 ----- 0.182 RESID 90 (Y): -1.080 -0.557 ----- 0.588 -1.956 0.068 RESID 91 (F): 0.288 -0.092 ----- -0.102 0.850 0.066 RESID 92 (S): ----- -0.025 ----- ----- ----- -0.129 RESID 93 (E): 0.764 0.069 ----- 0.526 -1.328 0.186 RESID 94 (P): ----- 0.261 ----- 1.057 -1.072 ----- RESID 95 (F): 4.166 -0.016 ----- -1.269 0.889 0.489 RESID 96 (L): -0.050 -0.267 ----- 0.141 0.884 -0.811 RESID 97 (V): 0.487 0.589 ----- 0.546 0.176 0.243 RESID 98 (V): 3.932 0.195 ----- -0.048 0.664 1.257 RESID 99 (S): 2.922 -0.203 ----- 1.797 -0.629 -1.086 RESID 100 (S): -8.747 -0.331 ----- -0.912 1.079 -1.393 RESID 101 (D): -2.804 -0.173 ----- -0.358 -0.009 0.014 RESID 102 (L): -5.195 -0.161 ----- -0.781 2.588 -1.021 RESID 103 (I): ----- -0.200 ----- ----- ----- 0.620 RESID 104 (N): ----- -0.147 ----- 0.432 -1.734 -0.711 RESID 105 (L): ----- 0.586 ----- -2.484 4.303 -0.164 RESID 106 (K): ----- -0.144 ----- 0.082 0.062 0.873 RESID 107 (S): 3.738 -0.151 ----- -3.253 ----- 0.230 RESID 108 (K): -1.482 -0.321 ----- 1.138 -0.264 -1.950 RESID 109 (I): -3.294 0.136 ----- -1.958 0.139 -0.373 RESID 110 (I): -0.359 -0.133 ----- -1.258 -0.332 -0.764 RESID 111 (N): -1.089 -0.312 ----- -0.494 -0.960 0.657 RESID 112 (S): -2.831 0.030 ----- -0.547 -0.367 -0.470 RESID 113 (I): 3.420 -0.300 ----- 1.558 1.417 -0.372 RESID 114 (V): -1.627 -0.623 ----- -0.513 0.508 -0.089 RESID 115 (D): -4.344 0.123 ----- -0.802 -1.402 -0.089 RESID 116 (Y): 2.332 -0.021 ----- -0.555 -0.465 0.225 RESID 117 (F): -2.337 -0.236 ----- 0.468 -0.640 -0.251 RESID 118 (Y): -3.282 0.162 ----- -1.007 -1.230 -0.826 RESID 119 (C): 1.590 0.163 ----- -1.007 -0.963 0.103 RESID 120 (I): -1.202 0.287 ----- -1.812 -0.897 0.236 RESID 121 (K): 1.571 -0.243 ----- -1.586 0.597 0.065 RESID 122 (A): -3.266 -0.022 ----- -1.199 -0.495 -0.716 RESID 123 (K): -0.617 0.005 ----- -0.337 0.208 -0.576 RESID 124 (T): -3.930 -0.162 ----- -2.238 0.193 0.473 RESID 125 (P): ----- 0.327 ----- -0.257 -0.049 ----- RESID 126 (D): -2.264 -0.007 ----- -2.229 -1.192 -0.239 RESID 127 (V): 0.318 -0.313 ----- 1.267 -0.132 0.170 RESID 128 (E): -0.941 -0.351 ----- -0.168 2.131 -0.295 RESID 129 (A): -0.895 0.044 ----- -1.050 0.157 0.175 RESID 130 (L): 0.089 0.159 ----- -1.380 2.624 0.431 RESID 131 (A): 2.444 0.184 ----- -0.018 -2.601 -0.250 RESID 132 (V): 5.281 -0.759 ----- 2.228 -3.606 -0.885 RESID 133 (M): 5.189 0.298 ----- -1.272 0.012 0.812 RESID 134 (I): 3.511 0.365 ----- -0.435 2.218 1.257 RESID 135 (P): ----- 0.232 ----- 0.781 -0.037 ----- RESID 136 (K): -1.296 -0.115 ----- 0.494 -0.126 -0.130 RESID 137 (E): 0.165 -0.014 ----- -0.483 -1.150 0.712 RESID 138 (K): 0.921 0.006 ----- -1.765 -0.084 0.222 RESID 139 (Y): -2.125 0.111 ----- -0.613 1.997 0.103 RESID 140 (P): ----- -0.063 ----- 0.381 -1.049 ----- RESID 141 (N): -4.971 0.208 ----- -1.376 0.062 -0.902 RESID 142 (P): ----- -0.074 ----- -0.191 -0.469 ----- RESID 143 (S): ----- ----- ----- ----- ----- 0.373 RESID 145 (D): ----- -0.056 ----- -0.591 -1.569 0.389 RESID 146 (F): ----- 0.477 ----- -0.837 ----- 0.272 RESID 147 (N): ----- 0.318 ----- -1.171 1.224 -0.537 RESID 148 (G): ----- ----- ----- 0.950 ----- 1.159 RESID 149 (L): -0.255 0.361 ----- -1.063 2.627 -0.564 RESID 150 (V): 5.703 0.094 ----- -0.146 2.192 1.017 RESID 151 (P): ----- 0.304 ----- 1.334 -0.977 ----- RESID 152 (A): 0.815 -0.071 ----- -0.111 -0.278 0.316 RESID 153 (G): -3.638 ----- ----- 0.380 ----- 0.086 RESID 154 (I): -1.596 0.264 ----- 0.234 0.147 -0.955 RESID 155 (N): 3.412 0.134 ----- 0.296 -0.117 -0.198 RESID 156 (V): -0.041 0.131 ----- 0.404 -1.320 0.311 RESID 157 (V): 0.822 -0.224 ----- 0.180 -0.202 -0.201 RESID 158 (S): -1.976 -0.240 ----- 2.808 -0.988 0.628 RESID 159 (P): ----- 0.175 ----- -1.287 -3.396 ----- RESID 160 (K): 1.355 -0.161 ----- 0.532 -1.261 0.173 RESID 161 (H): ----- -0.184 ----- 0.745 -2.237 0.149 RESID 162 (G): ----- ----- ----- -0.310 ----- -0.422 RESID 163 (Y): ----- -0.615 ----- 2.000 -2.806 0.122 RESID 164 (Q): 5.056 -0.137 ----- -0.860 -0.796 -1.000 RESID 165 (K): 2.978 -0.143 ----- -0.043 -1.433 -0.048 RESID 166 (E): 4.367 0.271 ----- -0.107 1.529 -0.207 RESID 167 (E): 1.225 0.078 ----- -0.398 0.624 -0.780 RESID 168 (I): -1.997 -0.155 ----- 0.646 0.936 0.253 RESID 169 (M): -1.450 -0.416 ----- 0.680 -0.914 -0.058 RESID 170 (V): 2.298 -0.402 ----- 0.392 -0.913 0.238 RESID 171 (I): -1.086 0.008 ----- 0.351 0.470 0.776 RESID 172 (D): 1.029 -0.076 ----- -1.024 -0.402 -0.008 RESID 173 (E): -3.090 -0.101 ----- -0.842 0.587 -1.091 RESID 174 (L): -2.204 -0.137 ----- 1.240 -1.041 0.060 RESID 175 (I): 12.560 0.118 ----- 1.354 -1.716 -0.841 RESID 176 (F): ----- -0.052 ----- 1.616 ----- 0.355 RESID 177 (N): ----- -0.624 ----- 1.385 -0.672 0.018 RESID 178 (I): ----- -0.099 ----- ----- ----- -0.311 RESID 179 (N): ----- -0.634 ----- 0.440 0.092 -0.545 RESID 180 (T): -1.657 0.142 ----- -0.482 0.944 0.114 RESID 181 (K): 5.609 -0.140 ----- 0.387 0.988 0.785 RESID 182 (D): ----- 0.167 ----- -0.193 1.621 -0.049 RESID 183 (D): 0.165 0.132 ----- -0.117 1.271 0.184 RESID 184 (L): -0.330 0.049 ----- -0.453 -0.123 0.106 RESID 185 (K): -0.612 0.124 ----- -0.348 -0.409 0.019 RESID 186 (L): 0.800 0.176 ----- -0.558 -0.619 -0.429 RESID 187 (A): -0.597 0.186 ----- -0.111 0.847 -0.013 RESID 188 (E): -2.988 -0.329 ----- 1.254 0.859 -0.229 RESID 189 (M): -1.958 -0.113 ----- 0.429 0.438 -0.597 RESID 190 (L): 1.560 -0.194 ----- -1.021 1.399 0.645 RESID 191 (L): -0.785 0.210 ----- -1.077 0.738 0.151 RESID 192 (K): -0.788 0.269 ----- -1.000 -0.117 -0.455 RESID 193 (K): ----- 0.111 ----- -1.438 0.243 0.676 RESID 194 (D): 1.585 0.008 ----- -1.315 -0.117 -0.002 RESID 195 (G): 1.781 ----- ----- 0.338 ----- -0.164 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 148 Average Difference: 0.236 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 190 Average Difference: 0.022 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 178 Average Difference: 0.188 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 166 Average Difference: 0.135 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 171 Average Difference: 0.036 +/- 0.606 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 119.259 10.117 RESID 2 (D): HA 5.596 5.596 5.370 0.226 RESID 2 (D): CA 53.836 53.836 53.467 0.369 RESID 2 (D): CB 43.829 43.829 45.580 -1.751 RESID 2 (D): H 9.699 9.699 8.160 1.539 RESID 3 (A): N 118.044 118.044 121.895 -3.851 RESID 3 (A): HA 5.754 5.754 4.956 0.798 RESID 3 (A): CA 49.866 49.866 50.441 -0.575 RESID 3 (A): CB 24.963 24.963 22.440 2.523 RESID 3 (A): H 8.944 8.944 9.241 -0.297 RESID 4 (L): N 123.662 123.662 124.664 -1.002 RESID 4 (L): HA 5.504 5.504 5.777 -0.273 RESID 4 (L): CA 52.626 52.626 53.306 -0.680 RESID 4 (L): CB 45.856 45.856 46.189 -0.333 RESID 4 (L): H 9.674 9.674 9.118 0.556 RESID 5 (I): N 124.004 124.004 126.376 -2.372 RESID 5 (I): HA 4.879 4.879 4.466 0.413 RESID 5 (I): CA 59.366 59.366 60.381 -1.015 RESID 5 (I): CB 38.715 38.715 39.425 -0.710 RESID 5 (I): H 9.470 9.470 9.216 0.254 RESID 6 (M): N 126.181 126.181 128.992 -2.811 RESID 6 (M): HA 4.594 4.594 4.846 -0.252 RESID 6 (M): CA 54.699 54.699 55.301 -0.602 RESID 6 (M): CB 32.126 32.126 32.625 -0.499 RESID 6 (M): H 8.631 8.631 8.249 0.382 RESID 7 (A): N 130.960 130.960 129.799 1.161 RESID 7 (A): HA 4.756 4.756 4.855 -0.099 RESID 7 (A): CA 51.103 51.103 51.155 -0.052 RESID 7 (A): CB 19.036 19.036 20.251 -1.215 RESID 7 (A): H 8.401 8.401 8.949 -0.548 RESID 8 (G): N 104.612 104.612 110.283 -5.671 RESID 8 (G): CA 45.373 45.373 45.097 0.276 RESID 8 (G): H 8.134 8.134 8.221 -0.087 RESID 20 (P): HA 4.249 4.249 4.498 -0.249 RESID 20 (P): CA 65.266 65.266 63.908 1.358 RESID 20 (P): CB 32.111 32.111 31.795 0.316 RESID 21 (L): N 109.333 109.333 118.230 -8.897 RESID 21 (L): HA 4.285 4.285 4.088 0.197 RESID 21 (L): CA 52.514 52.514 54.450 -1.936 RESID 21 (L): CB 41.059 41.059 41.018 0.041 RESID 21 (L): H 7.497 7.497 7.989 -0.492 RESID 22 (I): N 122.694 122.694 121.459 1.235 RESID 22 (I): HA 3.625 3.625 3.951 -0.326 RESID 22 (I): CA 62.818 62.818 61.425 1.393 RESID 22 (I): CB 38.046 38.046 37.947 0.099 RESID 22 (I): H 7.550 7.550 7.463 0.087 RESID 23 (K): N 124.165 124.165 127.833 -3.668 RESID 23 (K): HA 4.634 4.634 4.627 0.007 RESID 23 (K): CA 55.008 55.008 55.938 -0.930 RESID 23 (K): CB 33.136 33.136 33.466 -0.330 RESID 23 (K): H 7.973 7.973 8.493 -0.520 RESID 24 (L): N 124.041 124.041 124.542 -0.501 RESID 24 (L): HA 4.688 4.688 4.741 -0.053 RESID 24 (L): CA 53.800 53.800 54.328 -0.527 RESID 24 (L): CB 44.599 44.599 45.609 -1.010 RESID 24 (L): H 9.010 9.010 9.132 -0.122 RESID 25 (C): HA 3.989 3.989 4.206 -0.217 RESID 25 (C): CA 59.797 59.797 60.701 -0.904 RESID 25 (C): CB 26.086 26.086 26.261 -0.175 RESID 25 (C): H 8.445 8.445 9.255 -0.810 RESID 26 (G): CA 45.369 45.369 44.910 0.459 RESID 26 (G): H 8.564 8.564 8.461 0.103 RESID 27 (R): N 119.594 119.594 118.461 1.133 RESID 27 (R): HA 4.829 4.829 4.787 0.042 RESID 27 (R): CA 53.755 53.755 54.196 -0.441 RESID 27 (R): CB 32.609 32.609 33.035 -0.426 RESID 27 (R): H 7.601 7.601 7.846 -0.245 RESID 28 (C): N 121.233 121.233 118.508 2.725 RESID 28 (C): HA 4.372 4.372 4.618 -0.246 RESID 28 (C): CA 59.667 59.667 60.334 -0.667 RESID 28 (C): CB 27.708 27.708 28.647 -0.939 RESID 28 (C): H 8.541 8.541 9.179 -0.638 RESID 29 (L): N 124.858 124.858 125.571 -0.713 RESID 29 (L): HA 4.244 4.244 4.172 0.072 RESID 29 (L): CA 58.820 58.820 58.547 0.273 RESID 29 (L): CB 41.126 41.126 42.240 -1.114 RESID 29 (L): H 8.727 8.727 8.592 0.135 RESID 30 (I): N 113.730 113.730 119.444 -5.714 RESID 30 (I): HA 4.280 4.280 3.734 0.546 RESID 30 (I): CA 63.425 63.425 64.757 -1.332 RESID 30 (I): CB 38.230 38.230 37.081 1.149 RESID 30 (I): H 8.965 8.965 7.828 1.137 RESID 31 (D): N 123.420 123.420 121.501 1.919 RESID 31 (D): HA 4.398 4.398 4.590 -0.192 RESID 31 (D): CA 57.632 57.632 57.913 -0.282 RESID 31 (D): CB 40.161 40.161 40.868 -0.707 RESID 31 (D): H 8.086 8.086 8.417 -0.331 RESID 32 (Y): N 116.041 116.041 119.452 -3.411 RESID 32 (Y): HA 4.141 4.141 4.278 -0.137 RESID 32 (Y): CA 61.150 61.150 61.554 -0.404 RESID 32 (Y): CB 36.828 36.828 38.609 -1.781 RESID 32 (Y): H 8.007 8.007 8.139 -0.132 RESID 33 (V): N 119.618 119.618 116.906 2.712 RESID 33 (V): HA 4.027 4.027 3.735 0.292 RESID 33 (V): CA 64.307 64.307 65.411 -1.104 RESID 33 (V): CB 33.005 33.005 31.657 1.348 RESID 33 (V): H 7.584 7.584 7.872 -0.288 RESID 34 (V): N 117.527 117.527 119.798 -2.271 RESID 34 (V): HA 3.197 3.197 3.522 -0.325 RESID 34 (V): CA 67.025 67.025 67.065 -0.040 RESID 34 (V): CB 31.977 31.977 31.356 0.621 RESID 34 (V): H 8.127 8.127 8.360 -0.233 RESID 35 (S): N 110.295 110.295 115.334 -5.039 RESID 35 (S): HA 4.202 4.202 4.281 -0.079 RESID 35 (S): CA 64.005 64.005 63.870 0.135 RESID 35 (S): CB 60.590 60.590 61.547 -0.957 RESID 35 (S): H 7.718 7.718 8.189 -0.471 RESID 36 (P): HA 4.292 4.292 4.294 -0.002 RESID 36 (P): CA 65.311 65.311 65.634 -0.323 RESID 36 (P): CB 30.416 30.416 31.439 -1.024 RESID 37 (L): N 117.720 117.720 118.513 -0.793 RESID 37 (L): HA 3.907 3.907 4.126 -0.219 RESID 37 (L): CA 57.736 57.736 57.524 0.212 RESID 37 (L): CB 41.692 41.692 41.615 0.077 RESID 37 (L): H 6.761 6.761 7.317 -0.556 RESID 38 (L): N 121.961 121.961 121.634 0.327 RESID 38 (L): HA 4.020 4.020 4.072 -0.052 RESID 38 (L): CA 57.149 57.149 58.128 -0.979 RESID 38 (L): CB 42.207 42.207 42.123 0.084 RESID 38 (L): H 8.318 8.318 8.712 -0.394 RESID 39 (K): N 115.820 115.820 116.014 -0.194 RESID 39 (K): HA 4.432 4.432 4.248 0.184 RESID 39 (K): CA 55.708 55.708 56.773 -1.065 RESID 39 (K): CB 32.728 32.728 32.718 0.010 RESID 39 (K): H 6.960 6.960 8.180 -1.220 RESID 40 (S): N 117.398 117.398 117.206 0.192 RESID 40 (S): HA 4.702 4.702 4.492 0.210 RESID 40 (S): CA 58.644 58.644 57.899 0.745 RESID 40 (S): CB 65.644 65.644 64.769 0.875 RESID 40 (S): H 7.501 7.501 7.629 -0.128 RESID 41 (K): N 114.948 114.948 119.987 -5.039 RESID 41 (K): HA 4.421 4.421 4.138 0.283 RESID 41 (K): CA 56.001 56.001 57.678 -1.677 RESID 41 (K): CB 32.160 32.160 32.563 -0.403 RESID 41 (K): H 9.057 9.057 8.516 0.541 RESID 42 (V): N 121.283 121.283 117.848 3.435 RESID 42 (V): HA 4.293 4.293 3.810 0.483 RESID 42 (V): CA 62.265 62.265 63.474 -1.209 RESID 42 (V): CB 31.859 31.859 32.595 -0.736 RESID 42 (V): H 7.920 7.920 7.338 0.582 RESID 43 (N): N 122.386 122.386 125.382 -2.996 RESID 43 (N): HA 4.881 4.881 4.665 0.216 RESID 43 (N): CA 54.629 54.629 55.148 -0.519 RESID 43 (N): CB 38.734 38.734 40.023 -1.289 RESID 43 (N): H 8.334 8.334 9.085 -0.751 RESID 44 (N): N 117.830 117.830 116.933 0.897 RESID 44 (N): HA 4.968 4.968 4.970 -0.002 RESID 44 (N): CA 52.541 52.541 52.755 -0.214 RESID 44 (N): CB 40.729 40.729 41.568 -0.839 RESID 44 (N): H 8.420 8.420 8.603 -0.183 RESID 45 (I): N 121.083 121.083 120.890 0.193 RESID 45 (I): HA 4.419 4.419 4.455 -0.036 RESID 45 (I): CA 60.335 60.335 58.931 1.404 RESID 45 (I): CB 40.300 40.300 36.997 3.303 RESID 45 (I): H 8.617 8.617 8.743 -0.126 RESID 46 (F): N 126.956 126.956 127.676 -0.720 RESID 46 (F): HA 5.383 5.383 5.484 -0.101 RESID 46 (F): CA 55.166 55.166 56.176 -1.010 RESID 46 (F): CB 40.822 40.822 40.690 0.132 RESID 46 (F): H 9.487 9.487 9.537 -0.050 RESID 47 (I): N 121.877 121.877 125.329 -3.452 RESID 47 (I): HA 4.689 4.689 4.591 0.098 RESID 47 (I): CA 60.513 60.513 60.335 0.178 RESID 47 (I): CB 39.388 39.388 39.573 -0.185 RESID 47 (I): H 9.123 9.123 9.186 -0.063 RESID 48 (A): N 130.572 130.572 131.697 -1.125 RESID 48 (A): HA 5.133 5.133 4.977 0.156 RESID 48 (A): CA 50.586 50.586 50.758 -0.172 RESID 48 (A): CB 19.697 19.697 20.380 -0.683 RESID 48 (A): H 8.909 8.909 8.985 -0.076 RESID 49 (T): N 112.361 112.361 114.979 -2.618 RESID 49 (T): HA 4.351 4.351 5.293 -0.942 RESID 49 (T): CA 60.038 60.038 59.770 0.268 RESID 49 (T): CB 70.350 70.350 72.082 -1.732 RESID 49 (T): H 8.479 8.479 8.731 -0.252 RESID 50 (S): N 117.929 117.929 118.641 -0.712 RESID 50 (S): HA 5.504 5.504 5.727 -0.223 RESID 50 (S): CA 57.173 57.173 54.917 2.256 RESID 50 (S): CB 66.004 66.004 64.028 1.976 RESID 50 (S): H 8.224 8.224 8.040 0.184 RESID 51 (P): HA 4.448 4.448 4.316 0.132 RESID 51 (P): CA 64.248 64.248 64.826 -0.578 RESID 51 (P): CB 31.454 31.454 31.912 -0.458 RESID 52 (N): N 111.328 111.328 112.261 -0.933 RESID 52 (N): HA 4.715 4.715 4.755 -0.040 RESID 52 (N): CA 53.674 53.674 54.126 -0.452 RESID 52 (N): CB 39.388 39.388 38.629 0.759 RESID 52 (N): H 8.126 8.126 8.703 -0.577 RESID 53 (T): N 111.069 111.069 111.836 -0.767 RESID 53 (T): HA 4.785 4.785 4.794 -0.009 RESID 53 (T): CA 58.435 58.435 59.627 -1.192 RESID 53 (T): CB 69.350 69.350 69.741 -0.391 RESID 53 (T): H 8.015 8.015 7.747 0.268 RESID 54 (P): HA 4.504 4.504 4.982 -0.478 RESID 54 (P): CA 65.108 65.108 62.199 2.909 RESID 54 (P): CB 31.351 31.351 31.968 -0.618 RESID 55 (K): N 123.727 123.727 121.162 2.565 RESID 55 (K): HA 4.165 4.165 4.760 -0.595 RESID 55 (K): CA 58.635 58.635 57.031 1.604 RESID 55 (K): CB 30.000 30.000 34.177 -4.177 RESID 55 (K): H 10.670 10.670 7.910 2.760 RESID 56 (T): N 125.333 125.333 119.032 6.301 RESID 56 (T): HA 3.891 3.891 4.104 -0.213 RESID 56 (T): CA 68.413 68.413 67.931 0.482 RESID 56 (T): CB 67.546 67.546 68.575 -1.028 RESID 56 (T): H 9.850 9.850 8.067 1.783 RESID 57 (K): N 121.681 121.681 121.604 0.077 RESID 57 (K): HA 3.710 3.710 3.886 -0.176 RESID 57 (K): CA 60.784 60.784 60.842 -0.058 RESID 57 (K): CB 31.427 31.427 32.229 -0.802 RESID 57 (K): H 7.489 7.489 7.800 -0.311 RESID 58 (E): N 116.752 116.752 118.355 -1.603 RESID 58 (E): HA 3.992 3.992 4.057 -0.065 RESID 58 (E): CA 59.122 59.122 59.178 -0.056 RESID 58 (E): CB 29.750 29.750 28.670 1.080 RESID 58 (E): H 7.508 7.508 8.201 -0.693 RESID 59 (Y): N 120.756 120.756 121.674 -0.918 RESID 59 (Y): HA 4.283 4.283 4.197 0.087 RESID 59 (Y): CA 61.114 61.114 61.383 -0.269 RESID 59 (Y): CB 38.810 38.810 38.912 -0.102 RESID 59 (Y): H 8.565 8.565 7.844 0.721 RESID 60 (I): N 119.251 119.251 119.329 -0.078 RESID 60 (I): HA 3.516 3.516 3.377 0.139 RESID 60 (I): CA 63.139 63.139 66.020 -2.881 RESID 60 (I): CB 35.996 35.996 37.827 -1.831 RESID 60 (I): H 8.588 8.588 8.794 -0.206 RESID 61 (N): N 115.246 115.246 117.622 -2.376 RESID 61 (N): HA 4.425 4.425 4.410 0.015 RESID 61 (N): CA 54.931 54.931 56.162 -1.231 RESID 61 (N): CB 38.275 38.275 38.516 -0.241 RESID 61 (N): H 7.901 7.901 8.453 -0.552 RESID 62 (S): N 112.103 112.103 114.082 -1.979 RESID 62 (S): HA 4.418 4.418 4.266 0.152 RESID 62 (S): CA 59.613 59.613 61.032 -1.419 RESID 62 (S): CB 63.530 63.530 63.230 0.300 RESID 62 (S): H 7.519 7.519 7.514 0.005 RESID 63 (A): N 123.469 123.469 124.509 -1.040 RESID 63 (A): HA 3.896 3.896 3.795 0.101 RESID 63 (A): CA 54.030 54.030 54.174 -0.144 RESID 63 (A): CB 18.255 18.255 18.046 0.209 RESID 63 (A): H 8.785 8.785 7.858 0.927 RESID 64 (Y): N 113.136 113.136 114.289 -1.153 RESID 64 (Y): HA 4.832 4.832 4.697 0.135 RESID 64 (Y): CA 57.011 57.011 56.371 0.640 RESID 64 (Y): CB 36.310 36.310 37.109 -0.799 RESID 64 (Y): H 7.741 7.741 8.012 -0.271 RESID 65 (K): N 119.743 119.743 120.287 -0.544 RESID 65 (K): HA 4.075 4.075 4.326 -0.251 RESID 65 (K): CA 58.575 58.575 58.420 0.155 RESID 65 (K): CB 31.809 31.809 31.879 -0.070 RESID 65 (K): H 6.710 6.710 7.333 -0.623 RESID 66 (D): N 116.236 116.236 117.694 -1.458 RESID 66 (D): HA 4.518 4.518 4.552 -0.034 RESID 66 (D): CA 54.885 54.885 53.883 1.002 RESID 66 (D): CB 40.148 40.148 40.772 -0.624 RESID 66 (D): H 8.464 8.464 8.191 0.273 RESID 67 (Y): N 120.165 120.165 119.591 0.574 RESID 67 (Y): HA 4.556 4.556 4.232 0.324 RESID 67 (Y): CA 57.157 57.157 58.340 -1.183 RESID 67 (Y): CB 37.435 37.435 38.643 -1.208 RESID 67 (Y): H 7.772 7.772 7.701 0.071 RESID 68 (K): HA 4.215 4.215 4.258 -0.043 RESID 68 (K): CA 57.142 57.142 57.820 -0.678 RESID 68 (K): CB 31.845 31.845 32.717 -0.872 RESID 68 (K): H 8.189 8.189 8.896 -0.707 RESID 69 (N): N 113.782 113.782 116.950 -3.168 RESID 69 (N): HA 4.570 4.570 4.745 -0.175 RESID 69 (N): CA 52.516 52.516 53.021 -0.505 RESID 69 (N): CB 36.781 36.781 38.740 -1.959 RESID 69 (N): H 8.694 8.694 8.257 0.437 RESID 70 (I): N 119.594 119.594 121.343 -1.749 RESID 70 (I): HA 4.926 4.926 4.570 0.356 RESID 70 (I): CA 60.076 60.076 60.700 -0.624 RESID 70 (I): CB 38.398 38.398 39.222 -0.824 RESID 70 (I): H 7.065 7.065 7.697 -0.632 RESID 71 (V): N 128.247 128.247 127.674 0.573 RESID 71 (V): HA 4.129 4.129 4.053 0.076 RESID 71 (V): CA 60.411 60.411 59.888 0.523 RESID 71 (V): CB 35.334 35.334 35.522 -0.188 RESID 71 (V): H 8.254 8.254 8.916 -0.662 RESID 72 (V): N 126.351 126.351 127.165 -0.814 RESID 72 (V): HA 4.757 4.757 4.548 0.209 RESID 72 (V): CA 61.504 61.504 60.717 0.787 RESID 72 (V): CB 32.003 32.003 32.898 -0.895 RESID 72 (V): H 8.400 8.400 8.257 0.143 RESID 73 (I): N 125.755 125.755 124.478 1.277 RESID 73 (I): HA 4.300 4.300 4.654 -0.354 RESID 73 (I): CA 59.410 59.410 59.005 0.405 RESID 73 (I): CB 41.035 41.035 41.918 -0.883 RESID 73 (I): H 8.918 8.918 8.952 -0.034 RESID 74 (D): N 122.997 122.997 122.212 0.785 RESID 74 (D): HA 4.940 4.940 5.516 -0.576 RESID 74 (D): CA 53.782 53.782 52.995 0.787 RESID 74 (D): CB 42.226 42.226 42.984 -0.758 RESID 74 (D): H 8.118 8.118 8.238 -0.120 RESID 75 (T): N 114.040 114.040 117.115 -3.075 RESID 75 (T): HA 4.825 4.825 4.682 0.143 RESID 75 (T): CA 59.764 59.764 60.227 -0.463 RESID 75 (T): CB 71.822 71.822 70.842 0.980 RESID 75 (T): H 8.584 8.584 9.118 -0.534 RESID 76 (S): N 115.619 115.619 118.012 -2.393 RESID 76 (S): HA 4.285 4.285 4.447 -0.162 RESID 76 (S): CA 60.943 60.943 59.511 1.432 RESID 76 (S): CB 62.652 62.652 62.475 0.177 RESID 76 (S): H 10.293 10.293 8.911 1.382 RESID 77 (G): N 111.069 111.069 111.400 -0.331 RESID 77 (G): CA 47.014 47.014 47.257 -0.243 RESID 77 (G): H 8.437 8.437 8.263 0.174 RESID 78 (K): N 120.110 120.110 122.638 -2.528 RESID 78 (K): HA 4.084 4.084 4.134 -0.050 RESID 78 (K): CA 57.171 57.171 57.529 -0.358 RESID 78 (K): CB 32.535 32.535 33.121 -0.586 RESID 78 (K): H 8.821 8.821 7.640 1.181 RESID 79 (G): N 105.830 105.830 104.921 0.909 RESID 79 (G): CA 44.618 44.618 44.103 0.515 RESID 79 (G): H 7.314 7.314 8.384 -1.070 RESID 80 (Y): HA 4.088 4.088 4.250 -0.162 RESID 80 (Y): CA 62.555 62.555 61.867 0.688 RESID 80 (Y): CB 38.501 38.501 38.783 -0.282 RESID 80 (Y): H 8.804 8.804 9.034 -0.230 RESID 81 (I): N 117.442 117.442 118.070 -0.628 RESID 81 (I): HA 3.616 3.616 3.672 -0.056 RESID 81 (I): CA 62.719 62.719 65.349 -2.630 RESID 81 (I): CB 36.908 36.908 37.547 -0.639 RESID 81 (I): H 8.205 8.205 8.723 -0.518 RESID 82 (E): N 121.402 121.402 119.487 1.915 RESID 82 (E): HA 3.909 3.909 3.924 -0.015 RESID 82 (E): CA 60.528 60.528 59.665 0.863 RESID 82 (E): CB 28.496 28.496 28.951 -0.455 RESID 82 (E): H 8.804 8.804 8.250 0.554 RESID 83 (D): N 120.627 120.627 120.988 -0.361 RESID 83 (D): HA 4.425 4.425 4.398 0.027 RESID 83 (D): CA 57.025 57.025 57.137 -0.112 RESID 83 (D): CB 39.565 39.565 41.115 -1.550 RESID 83 (D): H 8.672 8.672 8.305 0.367 RESID 84 (L): N 122.103 122.103 120.214 1.889 RESID 84 (L): HA 3.726 3.726 3.958 -0.232 RESID 84 (L): CA 58.644 58.644 58.100 0.544 RESID 84 (L): CB 41.418 41.418 40.980 0.438 RESID 84 (L): H 8.355 8.355 7.988 0.367 RESID 85 (N): N 116.365 116.365 118.241 -1.876 RESID 85 (N): HA 4.441 4.441 4.299 0.142 RESID 85 (N): CA 55.933 55.933 56.676 -0.743 RESID 85 (N): CB 38.236 38.236 38.446 -0.210 RESID 85 (N): H 8.225 8.225 8.708 -0.483 RESID 86 (E): N 118.561 118.561 120.562 -2.001 RESID 86 (E): HA 4.211 4.211 4.159 0.052 RESID 86 (E): CA 58.403 58.403 59.172 -0.769 RESID 86 (E): CB 30.150 30.150 29.452 0.698 RESID 86 (E): H 7.788 7.788 8.049 -0.261 RESID 87 (C): N 115.977 115.977 117.458 -1.481 RESID 87 (C): HA 4.534 4.534 4.117 0.417 RESID 87 (C): CA 60.840 60.840 64.668 -3.828 RESID 87 (C): CB 29.156 29.156 27.813 1.343 RESID 87 (C): H 7.906 7.906 8.489 -0.583 RESID 88 (I): N 117.140 117.140 116.432 0.708 RESID 88 (I): HA 3.651 3.651 4.256 -0.605 RESID 88 (I): CA 65.618 65.618 64.165 1.453 RESID 88 (I): CB 38.409 38.409 37.399 1.010 RESID 88 (I): H 7.439 7.439 8.339 -0.900 RESID 89 (G): N 103.966 103.966 106.847 -2.881 RESID 89 (G): CA 45.438 45.438 46.385 -0.946 RESID 89 (G): H 8.076 8.076 7.873 0.203 RESID 90 (Y): N 117.134 117.134 118.072 -0.938 RESID 90 (Y): HA 3.754 3.754 4.380 -0.626 RESID 90 (Y): CA 58.747 58.747 59.065 -0.318 RESID 90 (Y): CB 36.461 36.461 39.744 -3.283 RESID 90 (Y): H 7.435 7.435 7.485 -0.050 RESID 91 (F): N 117.317 117.317 119.389 -2.072 RESID 91 (F): HA 4.509 4.509 4.397 0.112 RESID 91 (F): CA 56.909 56.909 58.618 -1.709 RESID 91 (F): CB 42.589 42.589 39.680 2.909 RESID 91 (F): H 7.426 7.426 7.750 -0.324 RESID 92 (S): HA 4.602 4.602 4.572 0.030 RESID 92 (S): H 8.646 8.646 8.736 -0.090 RESID 93 (E): N 121.680 121.680 121.039 0.641 RESID 93 (E): HA 4.887 4.887 4.777 0.110 RESID 93 (E): CA 53.750 53.750 53.343 0.407 RESID 93 (E): CB 31.179 31.179 32.133 -0.954 RESID 93 (E): H 8.049 8.049 7.864 0.185 RESID 94 (P): HA 4.845 4.845 4.402 0.443 RESID 94 (P): CA 64.039 64.039 63.322 0.717 RESID 94 (P): CB 31.436 31.436 32.143 -0.707 RESID 95 (F): N 121.556 121.556 119.251 2.305 RESID 95 (F): HA 5.059 5.059 5.301 -0.242 RESID 95 (F): CA 54.374 54.374 55.340 -0.966 RESID 95 (F): CB 42.574 42.574 42.055 0.519 RESID 95 (F): H 8.671 8.671 8.154 0.517 RESID 96 (L): N 121.432 121.432 122.652 -1.220 RESID 96 (L): HA 4.588 4.588 4.838 -0.250 RESID 96 (L): CA 53.868 53.868 53.480 0.388 RESID 96 (L): CB 44.598 44.598 43.593 1.005 RESID 96 (L): H 8.198 8.198 9.142 -0.944 RESID 97 (V): N 126.078 126.078 126.976 -0.898 RESID 97 (V): HA 5.086 5.086 4.446 0.640 RESID 97 (V): CA 61.380 61.380 60.977 0.403 RESID 97 (V): CB 33.388 33.388 32.670 0.718 RESID 97 (V): H 9.421 9.421 9.180 0.241 RESID 98 (V): N 123.693 123.693 121.989 1.704 RESID 98 (V): HA 4.919 4.919 4.724 0.195 RESID 98 (V): CA 59.293 59.293 59.155 0.138 RESID 98 (V): CB 35.492 35.492 35.379 0.113 RESID 98 (V): H 9.114 9.114 8.298 0.816 RESID 99 (S): N 118.500 118.500 117.709 0.791 RESID 99 (S): HA 4.687 4.687 4.894 -0.207 RESID 99 (S): CA 58.438 58.438 57.694 0.744 RESID 99 (S): CB 63.916 63.916 64.555 -0.639 RESID 99 (S): H 7.687 7.687 8.585 -0.898 RESID 100 (S): N 111.974 111.974 121.576 -9.602 RESID 100 (S): HA 4.049 4.049 4.227 -0.178 RESID 100 (S): CA 58.854 58.854 62.308 -3.454 RESID 100 (S): CB 64.005 64.005 63.497 0.508 RESID 100 (S): H 7.671 7.671 8.753 -1.082 RESID 101 (D): N 115.977 115.977 116.560 -0.583 RESID 101 (D): HA 4.604 4.604 4.612 -0.008 RESID 101 (D): CA 51.985 51.985 53.807 -1.822 RESID 101 (D): CB 40.731 40.731 40.446 0.285 RESID 101 (D): H 7.666 7.666 8.626 -0.960 RESID 102 (L): N 117.011 117.011 116.937 0.074 RESID 102 (L): HA 4.529 4.529 4.732 -0.203 RESID 102 (L): CA 54.199 54.199 54.516 -0.317 RESID 102 (L): CB 44.314 44.314 41.744 2.570 RESID 102 (L): H 6.296 6.296 7.189 -0.893 RESID 103 (I): HA 4.290 4.290 4.375 -0.085 RESID 103 (I): H 8.495 8.495 7.834 0.661 RESID 104 (N): HA 4.712 4.712 4.920 -0.208 RESID 104 (N): CA 53.430 53.430 52.870 0.560 RESID 104 (N): CB 38.660 38.660 41.168 -2.508 RESID 104 (N): H 8.043 8.043 8.650 -0.607 RESID 105 (L): HA 5.089 5.089 4.382 0.707 RESID 105 (L): CA 53.310 53.310 55.233 -1.923 RESID 105 (L): CB 46.215 46.215 40.995 5.220 RESID 105 (L): H 8.469 8.469 8.735 -0.266 RESID 106 (K): HA 4.286 4.286 4.460 -0.174 RESID 106 (K): CA 56.840 56.840 57.617 -0.777 RESID 106 (K): CB 32.830 32.830 32.569 0.261 RESID 106 (K): H 9.287 9.287 8.276 1.011 RESID 107 (S): N 118.638 118.638 115.503 3.135 RESID 107 (S): HA 3.986 3.986 4.150 -0.164 RESID 107 (S): CA 58.570 58.570 61.216 -2.646 RESID 107 (S): H 8.600 8.600 8.393 0.207 RESID 108 (K): N 118.990 118.990 120.632 -1.642 RESID 108 (K): HA 3.960 3.960 4.271 -0.311 RESID 108 (K): CA 59.433 59.433 58.506 0.927 RESID 108 (K): CB 31.959 31.959 32.218 -0.258 RESID 108 (K): H 6.275 6.275 8.268 -1.993 RESID 109 (I): N 118.431 118.431 121.492 -3.061 RESID 109 (I): HA 3.862 3.862 3.774 0.088 RESID 109 (I): CA 62.903 62.903 64.627 -1.724 RESID 109 (I): CB 37.931 37.931 37.853 0.078 RESID 109 (I): H 6.857 6.857 7.188 -0.331 RESID 110 (I): N 119.852 119.852 120.296 -0.444 RESID 110 (I): HA 3.385 3.385 3.492 -0.107 RESID 110 (I): CA 64.875 64.875 66.215 -1.340 RESID 110 (I): CB 37.204 37.204 37.438 -0.235 RESID 110 (I): H 7.420 7.420 8.340 -0.920 RESID 111 (N): N 117.216 117.216 117.863 -0.647 RESID 111 (N): HA 4.191 4.191 4.462 -0.271 RESID 111 (N): CA 55.677 55.677 56.520 -0.843 RESID 111 (N): CB 36.734 36.734 38.296 -1.562 RESID 111 (N): H 8.428 8.428 7.886 0.542 RESID 112 (S): N 114.401 114.401 117.229 -2.828 RESID 112 (S): HA 4.319 4.319 4.272 0.046 RESID 112 (S): CA 61.571 61.571 62.310 -0.739 RESID 112 (S): CB 62.604 62.604 63.077 -0.473 RESID 112 (S): H 7.696 7.696 7.946 -0.250 RESID 113 (I): N 125.705 125.705 122.959 2.746 RESID 113 (I): HA 3.560 3.560 3.900 -0.340 RESID 113 (I): CA 65.327 65.327 63.860 1.467 RESID 113 (I): CB 38.280 38.280 36.878 1.402 RESID 113 (I): H 7.871 7.871 8.486 -0.615 RESID 114 (V): N 119.594 119.594 121.913 -2.319 RESID 114 (V): HA 3.245 3.245 3.782 -0.537 RESID 114 (V): CA 67.082 67.082 67.376 -0.294 RESID 114 (V): CB 32.242 32.242 31.697 0.545 RESID 114 (V): H 7.965 7.965 7.853 0.112 RESID 115 (D): N 115.590 115.590 120.593 -5.003 RESID 115 (D): HA 4.492 4.492 4.444 0.048 RESID 115 (D): CA 56.956 56.956 57.489 -0.533 RESID 115 (D): CB 39.678 39.678 40.443 -0.765 RESID 115 (D): H 8.170 8.170 8.165 0.005 RESID 116 (Y): N 122.848 122.848 121.688 1.160 RESID 116 (Y): HA 4.138 4.138 4.173 -0.035 RESID 116 (Y): CA 61.345 61.345 61.887 -0.542 RESID 116 (Y): CB 38.351 38.351 38.690 -0.339 RESID 116 (Y): H 8.421 8.421 8.373 0.048 RESID 117 (F): N 118.351 118.351 120.550 -2.199 RESID 117 (F): HA 3.801 3.801 3.945 -0.144 RESID 117 (F): CA 62.315 62.315 61.883 0.432 RESID 117 (F): CB 38.226 38.226 38.838 -0.612 RESID 117 (F): H 8.552 8.552 8.771 -0.219 RESID 118 (Y): N 114.815 114.815 117.647 -2.832 RESID 118 (Y): HA 4.041 4.041 3.817 0.224 RESID 118 (Y): CA 61.353 61.353 62.266 -0.913 RESID 118 (Y): CB 36.770 36.770 37.945 -1.175 RESID 118 (Y): H 7.819 7.819 8.601 -0.782 RESID 119 (C): N 120.627 120.627 118.928 1.699 RESID 119 (C): HA 4.094 4.094 4.006 0.088 RESID 119 (C): CA 62.453 62.453 62.647 -0.194 RESID 119 (C): CB 25.998 25.998 26.851 -0.853 RESID 119 (C): H 8.122 8.122 8.063 0.059 RESID 120 (I): N 119.206 119.206 120.095 -0.889 RESID 120 (I): HA 3.726 3.726 3.365 0.361 RESID 120 (I): CA 63.327 63.327 65.157 -1.830 RESID 120 (I): CB 36.492 36.492 37.553 -1.061 RESID 120 (I): H 8.171 8.171 8.063 0.108 RESID 121 (K): N 121.531 121.531 120.434 1.097 RESID 121 (K): HA 3.726 3.726 4.193 -0.467 RESID 121 (K): CA 56.852 56.852 58.255 -1.403 RESID 121 (K): CB 31.927 31.927 31.002 0.926 RESID 121 (K): H 7.938 7.938 7.845 0.093 RESID 122 (A): N 117.855 117.855 122.438 -4.583 RESID 122 (A): HA 4.048 4.048 4.103 -0.055 RESID 122 (A): CA 53.574 53.574 54.601 -1.027 RESID 122 (A): CB 18.026 18.026 18.314 -0.288 RESID 122 (A): H 7.170 7.170 7.873 -0.703 RESID 123 (K): N 116.107 116.107 117.224 -1.117 RESID 123 (K): HA 4.231 4.231 4.235 -0.004 RESID 123 (K): CA 57.413 57.413 57.643 -0.230 RESID 123 (K): CB 33.662 33.662 33.397 0.265 RESID 123 (K): H 7.107 7.107 7.635 -0.528 RESID 124 (T): N 113.283 113.283 117.299 -4.016 RESID 124 (T): HA 4.622 4.622 4.774 -0.152 RESID 124 (T): CA 57.443 57.443 59.707 -2.264 RESID 124 (T): CB 69.312 69.312 69.219 0.093 RESID 124 (T): H 8.475 8.475 7.970 0.505 RESID 125 (P): HA 4.612 4.612 4.312 0.300 RESID 125 (P): CA 64.175 64.175 64.407 -0.232 RESID 125 (P): CB 31.958 31.958 32.032 -0.074 RESID 126 (D): N 115.073 115.073 115.257 -0.184 RESID 126 (D): HA 4.401 4.401 4.442 -0.041 RESID 126 (D): CA 53.385 53.385 55.266 -1.881 RESID 126 (D): CB 39.485 39.485 40.910 -1.425 RESID 126 (D): H 8.228 8.228 8.057 0.171 RESID 127 (V): N 120.369 120.369 119.942 0.427 RESID 127 (V): HA 3.456 3.456 3.826 -0.370 RESID 127 (V): CA 64.922 64.922 63.423 1.499 RESID 127 (V): CB 31.670 31.670 31.539 0.131 RESID 127 (V): H 7.533 7.533 7.305 0.228 RESID 128 (E): N 124.563 124.563 126.477 -1.914 RESID 128 (E): HA 4.396 4.396 4.714 -0.318 RESID 128 (E): CA 55.677 55.677 55.769 -0.092 RESID 128 (E): CB 33.491 33.491 30.790 2.701 RESID 128 (E): H 8.394 8.394 8.337 0.057 RESID 129 (A): N 120.240 120.240 121.807 -1.567 RESID 129 (A): HA 4.746 4.746 5.235 -0.489 RESID 129 (A): CA 50.489 50.489 50.946 -0.457 RESID 129 (A): CB 22.559 22.559 22.918 -0.359 RESID 129 (A): H 8.072 8.072 8.145 -0.073 RESID 130 (L): N 121.224 121.224 121.384 -0.160 RESID 130 (L): HA 5.239 5.239 5.147 0.092 RESID 130 (L): CA 52.689 52.689 54.236 -1.546 RESID 130 (L): CB 49.147 49.147 46.953 2.194 RESID 130 (L): H 9.174 9.174 8.838 0.336 RESID 131 (A): N 130.500 130.500 128.389 2.111 RESID 131 (A): HA 4.968 4.968 4.863 0.105 RESID 131 (A): CA 50.489 50.489 50.477 0.012 RESID 131 (A): CB 20.076 20.076 22.832 -2.756 RESID 131 (A): H 9.010 9.010 9.288 -0.278 RESID 132 (V): N 122.575 122.575 123.592 -1.017 RESID 132 (V): HA 4.719 4.719 5.286 -0.567 RESID 132 (V): CA 61.996 61.996 60.895 1.101 RESID 132 (V): CB 31.226 31.226 33.352 -2.127 RESID 132 (V): H 7.451 7.451 8.626 -1.175 RESID 133 (M): N 127.214 127.214 124.302 2.912 RESID 133 (M): HA 5.283 5.283 5.071 0.212 RESID 133 (M): CA 53.187 53.187 54.522 -1.335 RESID 133 (M): CB 37.536 37.536 36.928 0.608 RESID 133 (M): H 9.226 9.226 8.979 0.247 RESID 134 (I): N 119.296 119.296 113.617 5.679 RESID 134 (I): HA 5.301 5.301 4.868 0.433 RESID 134 (I): CA 57.053 57.053 57.459 -0.406 RESID 134 (I): CB 41.972 41.972 39.904 2.068 RESID 134 (I): H 9.242 9.242 8.491 0.751 RESID 135 (P): HA 4.615 4.615 4.509 0.106 RESID 135 (P): CA 63.400 63.400 63.053 0.347 RESID 135 (P): CB 32.401 32.401 32.019 0.382 RESID 136 (K): N 123.856 123.856 124.215 -0.359 RESID 136 (K): HA 3.872 3.872 3.996 -0.124 RESID 136 (K): CA 59.501 59.501 58.745 0.756 RESID 136 (K): CB 32.343 32.343 31.660 0.683 RESID 136 (K): H 8.483 8.483 8.700 -0.217 RESID 137 (E): N 116.091 116.091 117.508 -1.417 RESID 137 (E): HA 4.091 4.091 4.111 -0.020 RESID 137 (E): CA 58.346 58.346 58.714 -0.368 RESID 137 (E): CB 28.428 28.428 29.467 -1.039 RESID 137 (E): H 9.133 9.133 8.303 0.830 RESID 138 (K): N 116.786 116.786 116.221 0.565 RESID 138 (K): HA 4.228 4.228 4.159 0.069 RESID 138 (K): CA 54.977 54.977 56.910 -1.933 RESID 138 (K): CB 32.702 32.702 33.080 -0.377 RESID 138 (K): H 7.774 7.774 7.438 0.336 RESID 139 (Y): N 122.480 122.480 122.236 0.244 RESID 139 (Y): HA 4.613 4.613 4.380 0.233 RESID 139 (Y): CA 55.646 55.646 57.073 -1.427 RESID 139 (Y): CB 40.911 40.911 39.030 1.881 RESID 139 (Y): H 7.655 7.655 7.335 0.320 RESID 140 (P): HA 4.251 4.251 4.188 0.063 RESID 140 (P): CA 63.487 63.487 64.462 -0.975 RESID 140 (P): CB 31.343 31.343 31.733 -0.390 RESID 141 (N): N 116.401 116.401 116.179 0.222 RESID 141 (N): HA 4.789 4.789 5.003 -0.214 RESID 141 (N): CA 51.804 51.804 50.596 1.208 RESID 141 (N): CB 38.580 38.580 39.004 -0.424 RESID 141 (N): H 7.696 7.696 8.088 -0.392 RESID 142 (P): HA 4.425 4.425 4.344 0.081 RESID 142 (P): CA 63.300 63.300 63.586 -0.286 RESID 142 (P): CB 31.635 31.635 32.302 -0.667 RESID 143 (S): H 8.316 8.316 7.708 0.608 RESID 145 (D): HA 4.620 4.620 4.745 -0.125 RESID 145 (D): CA 54.520 54.520 54.651 -0.131 RESID 145 (D): CB 40.700 40.700 43.297 -2.596 RESID 145 (D): H 8.356 8.356 7.733 0.623 RESID 146 (F): HA 4.624 4.624 4.782 -0.158 RESID 146 (F): CA 58.250 58.250 58.061 0.189 RESID 146 (F): H 8.446 8.446 8.002 0.444 RESID 147 (N): HA 4.710 4.710 4.531 0.179 RESID 147 (N): CA 53.430 53.430 53.206 0.224 RESID 147 (N): CB 38.660 38.660 39.720 -1.060 RESID 147 (N): H 8.396 8.396 8.162 0.234 RESID 148 (G): CA 45.355 45.355 46.062 -0.707 RESID 148 (G): H 9.112 9.112 8.207 0.905 RESID 149 (L): N 121.919 121.919 116.691 5.228 RESID 149 (L): HA 4.948 4.948 4.623 0.325 RESID 149 (L): CA 53.188 53.188 53.773 -0.585 RESID 149 (L): CB 45.563 45.563 44.766 0.797 RESID 149 (L): H 7.665 7.665 7.093 0.572 RESID 150 (V): N 121.919 121.919 114.684 7.235 RESID 150 (V): HA 4.591 4.591 4.554 0.037 RESID 150 (V): CA 58.216 58.216 58.348 -0.132 RESID 150 (V): CB 34.491 34.491 31.720 2.771 RESID 150 (V): H 9.516 9.516 8.141 1.375 RESID 151 (P): HA 4.769 4.769 4.478 0.291 RESID 151 (P): CA 63.308 63.308 63.148 0.160 RESID 151 (P): CB 31.701 31.701 32.059 -0.358 RESID 152 (A): N 123.469 123.469 126.701 -3.232 RESID 152 (A): HA 4.302 4.302 4.548 -0.246 RESID 152 (A): CA 52.261 52.261 51.927 0.334 RESID 152 (A): CB 20.082 20.082 21.383 -1.301 RESID 152 (A): H 8.450 8.450 8.184 0.266 RESID 153 (G): N 102.053 102.053 108.158 -6.105 RESID 153 (G): CA 45.349 45.349 43.964 1.385 RESID 153 (G): H 8.112 8.112 7.660 0.452 RESID 154 (I): N 116.269 116.269 115.315 0.954 RESID 154 (I): HA 4.979 4.979 4.429 0.550 RESID 154 (I): CA 59.505 59.505 59.256 0.249 RESID 154 (I): CB 41.582 41.582 41.125 0.457 RESID 154 (I): H 6.960 6.960 7.868 -0.908 RESID 155 (N): N 122.369 122.369 119.790 2.579 RESID 155 (N): HA 5.460 5.460 5.220 0.240 RESID 155 (N): CA 51.908 51.908 51.773 0.135 RESID 155 (N): CB 42.687 42.687 42.596 0.091 RESID 155 (N): H 8.647 8.647 8.781 -0.134 RESID 156 (V): N 121.209 121.209 122.081 -0.872 RESID 156 (V): HA 4.619 4.619 4.461 0.158 RESID 156 (V): CA 61.320 61.320 60.940 0.380 RESID 156 (V): CB 32.484 32.484 33.704 -1.220 RESID 156 (V): H 9.138 9.138 8.762 0.376 RESID 157 (V): N 123.122 123.122 122.124 0.998 RESID 157 (V): HA 4.352 4.352 4.767 -0.415 RESID 157 (V): CA 59.461 59.461 59.213 0.248 RESID 157 (V): CB 34.948 34.948 35.260 -0.312 RESID 157 (V): H 8.307 8.307 8.263 0.044 RESID 158 (S): N 117.209 117.209 119.302 -2.093 RESID 158 (S): HA 4.634 4.634 4.846 -0.212 RESID 158 (S): CA 58.404 58.404 55.584 2.820 RESID 158 (S): CB 62.493 62.493 63.519 -1.026 RESID 158 (S): H 8.989 8.989 8.307 0.682 RESID 159 (P): HA 4.665 4.665 4.495 0.170 RESID 159 (P): CA 61.827 61.827 63.324 -1.497 RESID 159 (P): CB 27.797 27.797 30.773 -2.976 RESID 160 (K): N 123.495 123.495 122.418 1.077 RESID 160 (K): HA 4.381 4.381 4.623 -0.242 RESID 160 (K): CA 54.045 54.045 53.747 0.298 RESID 160 (K): CB 34.517 34.517 35.545 -1.028 RESID 160 (K): H 8.182 8.182 8.197 -0.015 RESID 161 (H): HA 4.574 4.574 4.649 -0.075 RESID 161 (H): CA 55.931 55.931 55.102 0.829 RESID 161 (H): CB 30.982 30.982 31.853 -0.871 RESID 161 (H): H 8.276 8.276 7.921 0.355 RESID 162 (G): CA 45.330 45.330 45.313 0.017 RESID 162 (G): H 8.366 8.366 8.506 -0.140 RESID 163 (Y): HA 4.166 4.166 4.756 -0.590 RESID 163 (Y): CA 59.090 59.090 57.023 2.067 RESID 163 (Y): CB 38.282 38.282 40.987 -2.705 RESID 163 (Y): H 8.396 8.396 8.155 0.241 RESID 164 (Q): N 125.333 125.333 120.481 4.852 RESID 164 (Q): HA 4.390 4.390 4.504 -0.114 RESID 164 (Q): CA 53.771 53.771 54.590 -0.819 RESID 164 (Q): CB 30.506 30.506 31.100 -0.594 RESID 164 (Q): H 7.442 7.442 8.426 -0.984 RESID 165 (K): N 124.316 124.316 121.154 3.162 RESID 165 (K): HA 4.068 4.068 4.149 -0.081 RESID 165 (K): CA 57.149 57.149 57.283 -0.134 RESID 165 (K): CB 31.809 31.809 33.185 -1.376 RESID 165 (K): H 8.743 8.743 8.679 0.064 RESID 166 (E): N 130.650 130.650 126.596 4.054 RESID 166 (E): HA 4.984 4.984 4.757 0.227 RESID 166 (E): CA 54.657 54.657 54.707 -0.050 RESID 166 (E): CB 33.976 33.976 32.315 1.661 RESID 166 (E): H 8.373 8.373 8.598 -0.225 RESID 167 (E): N 125.631 125.631 125.816 -0.185 RESID 167 (E): HA 4.721 4.721 4.617 0.104 RESID 167 (E): CA 54.138 54.138 54.374 -0.236 RESID 167 (E): CB 32.866 32.866 32.654 0.213 RESID 167 (E): H 8.147 8.147 8.785 -0.638 RESID 168 (I): N 119.469 119.469 121.115 -1.646 RESID 168 (I): HA 5.014 5.014 5.004 0.010 RESID 168 (I): CA 59.756 59.756 59.603 0.153 RESID 168 (I): CB 40.697 40.697 39.058 1.639 RESID 168 (I): H 8.701 8.701 8.492 0.209 RESID 169 (M): N 126.600 126.600 127.549 -0.949 RESID 169 (M): HA 4.477 4.477 4.905 -0.428 RESID 169 (M): CA 53.990 53.990 54.304 -0.314 RESID 169 (M): CB 35.624 35.624 36.822 -1.198 RESID 169 (M): H 8.572 8.572 9.123 -0.551 RESID 170 (V): N 127.817 127.817 125.186 2.631 RESID 170 (V): HA 4.669 4.669 5.322 -0.653 RESID 170 (V): CA 61.385 61.385 60.283 1.102 RESID 170 (V): CB 32.155 32.155 33.229 -1.074 RESID 170 (V): H 8.467 8.467 8.283 0.184 RESID 171 (I): N 123.817 123.817 122.818 0.999 RESID 171 (I): HA 4.530 4.530 4.527 0.003 RESID 171 (I): CA 59.261 59.261 59.529 -0.268 RESID 171 (I): CB 40.834 40.834 39.665 1.169 RESID 171 (I): H 8.670 8.670 8.109 0.561 RESID 172 (D): N 121.727 121.727 118.308 3.419 RESID 172 (D): HA 4.706 4.706 4.591 0.115 RESID 172 (D): CA 52.445 52.445 54.656 -2.211 RESID 172 (D): CB 40.420 40.420 41.494 -1.074 RESID 172 (D): H 8.338 8.338 8.470 -0.132 RESID 173 (E): N 117.527 117.527 119.649 -2.122 RESID 173 (E): HA 4.426 4.426 4.356 0.070 RESID 173 (E): CA 54.088 54.088 55.255 -1.167 RESID 173 (E): CB 33.002 33.002 30.735 2.267 RESID 173 (E): H 7.064 7.064 7.960 -0.896 RESID 174 (L): N 120.885 120.885 122.979 -2.094 RESID 174 (L): HA 4.222 4.222 4.446 -0.224 RESID 174 (L): CA 54.938 54.938 53.788 1.150 RESID 174 (L): CB 41.212 41.212 43.247 -2.035 RESID 174 (L): H 8.381 8.381 8.194 0.187 RESID 175 (I): N 126.439 126.439 115.255 11.184 RESID 175 (I): HA 4.455 4.455 4.381 0.074 RESID 175 (I): CA 60.295 60.295 59.462 0.833 RESID 175 (I): CB 40.030 40.030 40.520 -0.490 RESID 175 (I): H 6.744 6.744 7.761 -1.017 RESID 176 (F): HA 4.624 4.624 4.692 -0.068 RESID 176 (F): CA 58.250 58.250 57.069 1.181 RESID 176 (F): H 8.446 8.446 8.931 -0.485 RESID 177 (N): HA 4.710 4.710 5.060 -0.350 RESID 177 (N): CA 53.430 53.430 51.956 1.474 RESID 177 (N): CB 38.660 38.660 40.730 -2.070 RESID 177 (N): H 8.396 8.396 8.373 0.023 RESID 178 (I): HA 3.921 3.921 4.060 -0.139 RESID 178 (I): H 8.286 8.286 8.769 -0.483 RESID 179 (N): HA 4.826 4.826 4.672 0.154 RESID 179 (N): CA 53.430 53.430 54.805 -1.375 RESID 179 (N): CB 41.458 41.458 39.804 1.654 RESID 179 (N): H 8.552 8.552 8.531 0.021 RESID 180 (T): N 109.911 109.911 110.105 -0.194 RESID 180 (T): HA 4.763 4.763 4.782 -0.019 RESID 180 (T): CA 59.450 59.450 59.789 -0.339 RESID 180 (T): CB 73.234 73.234 71.709 1.525 RESID 180 (T): H 8.459 8.459 8.199 0.260 RESID 181 (K): N 126.333 126.333 121.257 5.076 RESID 181 (K): HA 3.870 3.870 4.021 -0.151 RESID 181 (K): CA 59.578 59.578 59.335 0.243 RESID 181 (K): CB 32.397 32.397 31.960 0.436 RESID 181 (K): H 9.532 9.532 8.875 0.657 RESID 182 (D): HA 4.624 4.624 4.324 0.300 RESID 182 (D): CA 57.144 57.144 58.149 -1.005 RESID 182 (D): CB 41.776 41.776 40.241 1.535 RESID 182 (D): H 8.445 8.445 8.628 -0.183 RESID 183 (D): N 121.015 121.015 120.641 0.374 RESID 183 (D): HA 4.549 4.549 4.380 0.169 RESID 183 (D): CA 56.970 56.970 57.133 -0.163 RESID 183 (D): CB 41.745 41.745 40.629 1.116 RESID 183 (D): H 7.791 7.791 7.624 0.167 RESID 184 (L): N 119.693 119.693 121.302 -1.609 RESID 184 (L): HA 3.958 3.958 4.018 -0.060 RESID 184 (L): CA 57.895 57.895 57.774 0.121 RESID 184 (L): CB 41.418 41.418 41.997 -0.579 RESID 184 (L): H 7.540 7.540 7.626 -0.086 RESID 185 (K): N 118.302 118.302 119.598 -1.296 RESID 185 (K): HA 4.095 4.095 4.224 -0.129 RESID 185 (K): CA 58.644 58.644 59.405 -0.761 RESID 185 (K): CB 31.609 31.609 32.266 -0.657 RESID 185 (K): H 7.488 7.488 8.018 -0.530 RESID 186 (L): N 120.756 120.756 120.026 0.730 RESID 186 (L): HA 4.065 4.065 3.912 0.153 RESID 186 (L): CA 57.496 57.496 57.749 -0.253 RESID 186 (L): CB 41.197 41.197 41.700 -0.503 RESID 186 (L): H 7.462 7.462 8.055 -0.593 RESID 187 (A): N 119.852 119.852 120.757 -0.905 RESID 187 (A): HA 3.778 3.778 3.695 0.083 RESID 187 (A): CA 54.941 54.941 55.173 -0.232 RESID 187 (A): CB 19.228 19.228 17.949 1.279 RESID 187 (A): H 8.406 8.406 8.145 0.261 RESID 188 (E): N 115.977 115.977 118.475 -2.498 RESID 188 (E): HA 3.721 3.721 4.017 -0.296 RESID 188 (E): CA 59.852 59.852 58.647 1.205 RESID 188 (E): CB 29.545 29.545 29.280 0.265 RESID 188 (E): H 7.961 7.961 8.154 -0.193 RESID 189 (M): N 116.365 116.365 119.234 -2.869 RESID 189 (M): HA 4.070 4.070 4.223 -0.153 RESID 189 (M): CA 58.132 58.132 57.043 1.089 RESID 189 (M): CB 32.095 32.095 31.453 0.642 RESID 189 (M): H 7.425 7.425 8.259 -0.834 RESID 190 (L): N 119.569 119.569 121.396 -1.827 RESID 190 (L): HA 3.976 3.976 4.011 -0.035 RESID 190 (L): CA 57.053 57.053 58.258 -1.205 RESID 190 (L): CB 42.070 42.070 41.376 0.694 RESID 190 (L): H 7.997 7.997 8.170 -0.173 RESID 191 (L): N 119.445 119.445 118.849 0.596 RESID 191 (L): HA 4.097 4.097 3.831 0.266 RESID 191 (L): CA 56.930 56.930 58.048 -1.118 RESID 191 (L): CB 41.898 41.898 41.233 0.665 RESID 191 (L): H 8.042 8.042 7.757 0.285 RESID 192 (K): N 118.873 118.873 119.537 -0.664 RESID 192 (K): HA 4.211 4.211 3.845 0.366 RESID 192 (K): CA 58.631 58.631 59.916 -1.285 RESID 192 (K): CB 32.149 32.149 32.261 -0.112 RESID 192 (K): H 7.810 7.810 8.395 -0.585 RESID 193 (K): HA 4.191 4.191 4.151 0.040 RESID 193 (K): CA 57.242 57.242 58.757 -1.515 RESID 193 (K): CB 32.283 32.283 32.300 -0.017 RESID 193 (K): H 8.189 8.189 7.854 0.336 RESID 194 (D): N 119.336 119.336 116.554 2.782 RESID 194 (D): HA 4.647 4.647 4.687 -0.040 RESID 194 (D): CA 54.426 54.426 54.789 -0.363 RESID 194 (D): CB 41.215 41.215 41.341 -0.126 RESID 194 (D): H 7.893 7.893 8.076 -0.183 RESID 195 (G): N 108.357 108.357 108.488 -0.131 RESID 195 (G): CA 45.373 45.373 46.308 -0.935 RESID 195 (G): H 8.015 8.015 8.128 -0.113 N HA C CA CB H RESID 3 (A): -3.851 0.798 ----- -0.575 2.523 -0.297 RESID 4 (L): -1.002 -0.273 ----- -0.680 -0.333 0.556 RESID 5 (I): -2.372 0.413 ----- -1.015 -0.710 0.254 RESID 6 (M): -2.811 -0.252 ----- -0.602 -0.499 0.382 RESID 7 (A): 1.161 -0.099 ----- -0.052 -1.215 -0.548 RESID 8 (G): -5.671 ----- ----- 0.276 ----- -0.087 RESID 20 (P): ----- -0.249 ----- 1.358 0.316 ----- RESID 21 (L): -8.897 0.197 ----- -1.936 0.041 -0.492 RESID 22 (I): 1.235 -0.326 ----- 1.393 0.099 0.087 RESID 23 (K): -3.668 0.007 ----- -0.930 -0.330 -0.520 RESID 24 (L): -0.501 -0.053 ----- -0.527 -1.010 -0.122 RESID 25 (C): ----- -0.217 ----- -0.904 -0.175 -0.810 RESID 26 (G): ----- ----- ----- 0.459 ----- 0.103 RESID 27 (R): 1.133 0.042 ----- -0.441 -0.426 -0.245 RESID 28 (C): 2.725 -0.246 ----- -0.667 -0.939 -0.638 RESID 29 (L): -0.713 0.072 ----- 0.273 -1.114 0.135 RESID 30 (I): -5.714 0.546 ----- -1.332 1.149 1.137 RESID 31 (D): 1.919 -0.192 ----- -0.282 -0.707 -0.331 RESID 32 (Y): -3.411 -0.137 ----- -0.404 -1.781 -0.132 RESID 33 (V): 2.712 0.292 ----- -1.104 1.348 -0.288 RESID 34 (V): -2.271 -0.325 ----- -0.040 0.621 -0.233 RESID 35 (S): -5.039 -0.079 ----- 0.135 -0.957 -0.471 RESID 36 (P): ----- -0.002 ----- -0.323 -1.024 ----- RESID 37 (L): -0.793 -0.219 ----- 0.212 0.077 -0.556 RESID 38 (L): 0.327 -0.052 ----- -0.979 0.084 -0.394 RESID 39 (K): -0.194 0.184 ----- -1.065 0.010 -1.220 RESID 40 (S): 0.192 0.210 ----- 0.745 0.875 -0.128 RESID 41 (K): -5.039 0.283 ----- -1.677 -0.403 0.541 RESID 42 (V): 3.435 0.483 ----- -1.209 -0.736 0.582 RESID 43 (N): -2.996 0.216 ----- -0.519 -1.289 -0.751 RESID 44 (N): 0.897 -0.002 ----- -0.214 -0.839 -0.183 RESID 45 (I): 0.193 -0.036 ----- 1.404 3.303 -0.126 RESID 46 (F): -0.720 -0.101 ----- -1.010 0.132 -0.050 RESID 47 (I): -3.452 0.098 ----- 0.178 -0.185 -0.063 RESID 48 (A): -1.125 0.156 ----- -0.172 -0.683 -0.076 RESID 49 (T): -2.618 -0.942 ----- 0.268 -1.732 -0.252 RESID 50 (S): -0.712 -0.223 ----- 2.256 1.976 0.184 RESID 51 (P): ----- 0.132 ----- -0.578 -0.458 ----- RESID 52 (N): -0.933 -0.040 ----- -0.452 0.759 -0.577 RESID 53 (T): -0.767 -0.009 ----- -1.192 -0.391 0.268 RESID 54 (P): ----- -0.478 ----- 2.909 -0.618 ----- RESID 55 (K): 2.565 -0.595 ----- 1.604 -4.177 2.760 RESID 56 (T): 6.301 -0.213 ----- 0.482 -1.028 1.783 RESID 57 (K): 0.077 -0.176 ----- -0.058 -0.802 -0.311 RESID 58 (E): -1.603 -0.065 ----- -0.056 1.080 -0.693 RESID 59 (Y): -0.918 0.087 ----- -0.269 -0.102 0.721 RESID 60 (I): -0.078 0.139 ----- -2.881 -1.831 -0.206 RESID 61 (N): -2.376 0.015 ----- -1.231 -0.241 -0.552 RESID 62 (S): -1.979 0.152 ----- -1.419 0.300 0.005 RESID 63 (A): -1.040 0.101 ----- -0.144 0.209 0.927 RESID 64 (Y): -1.153 0.135 ----- 0.640 -0.799 -0.271 RESID 65 (K): -0.544 -0.251 ----- 0.155 -0.070 -0.623 RESID 66 (D): -1.458 -0.034 ----- 1.002 -0.624 0.273 RESID 67 (Y): 0.574 0.324 ----- -1.183 -1.208 0.071 RESID 68 (K): ----- -0.043 ----- -0.678 -0.872 -0.707 RESID 69 (N): -3.168 -0.175 ----- -0.505 -1.959 0.437 RESID 70 (I): -1.749 0.356 ----- -0.624 -0.824 -0.632 RESID 71 (V): 0.573 0.076 ----- 0.523 -0.188 -0.662 RESID 72 (V): -0.814 0.209 ----- 0.787 -0.895 0.143 RESID 73 (I): 1.277 -0.354 ----- 0.405 -0.883 -0.034 RESID 74 (D): 0.785 -0.576 ----- 0.787 -0.758 -0.120 RESID 75 (T): -3.075 0.143 ----- -0.463 0.980 -0.534 RESID 76 (S): -2.393 -0.162 ----- 1.432 0.177 1.382 RESID 77 (G): -0.331 ----- ----- -0.243 ----- 0.174 RESID 78 (K): -2.528 -0.050 ----- -0.358 -0.586 1.181 RESID 79 (G): 0.909 ----- ----- 0.515 ----- -1.070 RESID 80 (Y): ----- -0.162 ----- 0.688 -0.282 -0.230 RESID 81 (I): -0.628 -0.056 ----- -2.630 -0.639 -0.518 RESID 82 (E): 1.915 -0.015 ----- 0.863 -0.455 0.554 RESID 83 (D): -0.361 0.027 ----- -0.112 -1.550 0.367 RESID 84 (L): 1.889 -0.232 ----- 0.544 0.438 0.367 RESID 85 (N): -1.876 0.142 ----- -0.743 -0.210 -0.483 RESID 86 (E): -2.001 0.052 ----- -0.769 0.698 -0.261 RESID 87 (C): -1.481 0.417 ----- -3.828 1.343 -0.583 RESID 88 (I): 0.708 -0.605 ----- 1.453 1.010 -0.900 RESID 89 (G): -2.881 ----- ----- -0.946 ----- 0.203 RESID 90 (Y): -0.938 -0.626 ----- -0.318 -3.283 -0.050 RESID 91 (F): -2.072 0.112 ----- -1.709 2.909 -0.324 RESID 92 (S): ----- 0.030 ----- ----- ----- -0.090 RESID 93 (E): 0.641 0.110 ----- 0.407 -0.954 0.185 RESID 94 (P): ----- 0.443 ----- 0.717 -0.707 ----- RESID 95 (F): 2.305 -0.242 ----- -0.966 0.519 0.517 RESID 96 (L): -1.220 -0.250 ----- 0.388 1.005 -0.944 RESID 97 (V): -0.898 0.640 ----- 0.403 0.718 0.241 RESID 98 (V): 1.704 0.195 ----- 0.138 0.113 0.816 RESID 99 (S): 0.791 -0.207 ----- 0.744 -0.639 -0.898 RESID 100 (S): -9.602 -0.178 ----- -3.454 0.508 -1.082 RESID 101 (D): -0.583 -0.008 ----- -1.822 0.285 -0.960 RESID 102 (L): 0.074 -0.203 ----- -0.317 2.570 -0.893 RESID 103 (I): ----- -0.085 ----- ----- ----- 0.661 RESID 104 (N): ----- -0.208 ----- 0.560 -2.508 -0.607 RESID 105 (L): ----- 0.707 ----- -1.923 5.220 -0.266 RESID 106 (K): ----- -0.174 ----- -0.777 0.261 1.011 RESID 107 (S): 3.135 -0.164 ----- -2.646 ----- 0.207 RESID 108 (K): -1.642 -0.311 ----- 0.927 -0.258 -1.993 RESID 109 (I): -3.061 0.088 ----- -1.724 0.078 -0.331 RESID 110 (I): -0.444 -0.107 ----- -1.340 -0.235 -0.920 RESID 111 (N): -0.647 -0.271 ----- -0.843 -1.562 0.542 RESID 112 (S): -2.828 0.046 ----- -0.739 -0.473 -0.250 RESID 113 (I): 2.746 -0.340 ----- 1.467 1.402 -0.615 RESID 114 (V): -2.319 -0.537 ----- -0.294 0.545 0.112 RESID 115 (D): -5.003 0.048 ----- -0.533 -0.765 0.005 RESID 116 (Y): 1.160 -0.035 ----- -0.542 -0.339 0.048 RESID 117 (F): -2.199 -0.144 ----- 0.432 -0.612 -0.219 RESID 118 (Y): -2.832 0.224 ----- -0.913 -1.175 -0.782 RESID 119 (C): 1.699 0.088 ----- -0.194 -0.853 0.059 RESID 120 (I): -0.889 0.361 ----- -1.830 -1.061 0.108 RESID 121 (K): 1.097 -0.467 ----- -1.403 0.926 0.093 RESID 122 (A): -4.583 -0.055 ----- -1.027 -0.288 -0.703 RESID 123 (K): -1.117 -0.004 ----- -0.230 0.265 -0.528 RESID 124 (T): -4.016 -0.152 ----- -2.264 0.093 0.505 RESID 125 (P): ----- 0.300 ----- -0.232 -0.074 ----- RESID 126 (D): -0.184 -0.041 ----- -1.881 -1.425 0.171 RESID 127 (V): 0.427 -0.370 ----- 1.499 0.131 0.228 RESID 128 (E): -1.914 -0.318 ----- -0.092 2.701 0.057 RESID 129 (A): -1.567 -0.489 ----- -0.457 -0.359 -0.073 RESID 130 (L): -0.160 0.092 ----- -1.546 2.194 0.336 RESID 131 (A): 2.111 0.105 ----- 0.012 -2.756 -0.278 RESID 132 (V): -1.017 -0.567 ----- 1.101 -2.127 -1.175 RESID 133 (M): 2.912 0.212 ----- -1.335 0.608 0.247 RESID 134 (I): 5.679 0.433 ----- -0.406 2.068 0.751 RESID 135 (P): ----- 0.106 ----- 0.347 0.382 ----- RESID 136 (K): -0.359 -0.124 ----- 0.756 0.683 -0.217 RESID 137 (E): -1.417 -0.020 ----- -0.368 -1.039 0.830 RESID 138 (K): 0.565 0.069 ----- -1.933 -0.377 0.336 RESID 139 (Y): 0.244 0.233 ----- -1.427 1.881 0.320 RESID 140 (P): ----- 0.063 ----- -0.975 -0.390 ----- RESID 141 (N): 0.222 -0.214 ----- 1.208 -0.424 -0.392 RESID 142 (P): ----- 0.081 ----- -0.286 -0.667 ----- RESID 143 (S): ----- ----- ----- ----- ----- 0.608 RESID 145 (D): ----- -0.125 ----- -0.131 -2.596 0.623 RESID 146 (F): ----- -0.158 ----- 0.189 ----- 0.444 RESID 147 (N): ----- 0.179 ----- 0.224 -1.060 0.234 RESID 148 (G): ----- ----- ----- -0.707 ----- 0.905 RESID 149 (L): 5.228 0.325 ----- -0.585 0.797 0.572 RESID 150 (V): 7.235 0.037 ----- -0.132 2.771 1.375 RESID 151 (P): ----- 0.291 ----- 0.160 -0.358 ----- RESID 152 (A): -3.232 -0.246 ----- 0.334 -1.301 0.266 RESID 153 (G): -6.105 ----- ----- 1.385 ----- 0.452 RESID 154 (I): 0.954 0.550 ----- 0.249 0.457 -0.908 RESID 155 (N): 2.579 0.240 ----- 0.135 0.091 -0.134 RESID 156 (V): -0.872 0.158 ----- 0.380 -1.220 0.376 RESID 157 (V): 0.998 -0.415 ----- 0.248 -0.312 0.044 RESID 158 (S): -2.093 -0.212 ----- 2.820 -1.026 0.682 RESID 159 (P): ----- 0.170 ----- -1.497 -2.976 ----- RESID 160 (K): 1.077 -0.242 ----- 0.298 -1.028 -0.015 RESID 161 (H): ----- -0.075 ----- 0.829 -0.871 0.355 RESID 162 (G): ----- ----- ----- 0.017 ----- -0.140 RESID 163 (Y): ----- -0.590 ----- 2.067 -2.705 0.241 RESID 164 (Q): 4.852 -0.114 ----- -0.819 -0.594 -0.984 RESID 165 (K): 3.162 -0.081 ----- -0.134 -1.376 0.064 RESID 166 (E): 4.054 0.227 ----- -0.050 1.661 -0.225 RESID 167 (E): -0.185 0.104 ----- -0.236 0.213 -0.638 RESID 168 (I): -1.646 0.010 ----- 0.153 1.639 0.209 RESID 169 (M): -0.949 -0.428 ----- -0.314 -1.198 -0.551 RESID 170 (V): 2.631 -0.653 ----- 1.102 -1.074 0.184 RESID 171 (I): 0.999 0.003 ----- -0.268 1.169 0.561 RESID 172 (D): 3.419 0.115 ----- -2.211 -1.074 -0.132 RESID 173 (E): -2.122 0.070 ----- -1.167 2.267 -0.896 RESID 174 (L): -2.094 -0.224 ----- 1.150 -2.035 0.187 RESID 175 (I): 11.184 0.074 ----- 0.833 -0.490 -1.017 RESID 176 (F): ----- -0.068 ----- 1.181 ----- -0.485 RESID 177 (N): ----- -0.350 ----- 1.474 -2.070 0.023 RESID 178 (I): ----- -0.139 ----- ----- ----- -0.483 RESID 179 (N): ----- 0.154 ----- -1.375 1.654 0.021 RESID 180 (T): -0.194 -0.019 ----- -0.339 1.525 0.260 RESID 181 (K): 5.076 -0.151 ----- 0.243 0.436 0.657 RESID 182 (D): ----- 0.300 ----- -1.005 1.535 -0.183 RESID 183 (D): 0.374 0.169 ----- -0.163 1.116 0.167 RESID 184 (L): -1.609 -0.060 ----- 0.121 -0.579 -0.086 RESID 185 (K): -1.296 -0.129 ----- -0.761 -0.657 -0.530 RESID 186 (L): 0.730 0.153 ----- -0.253 -0.503 -0.593 RESID 187 (A): -0.905 0.083 ----- -0.232 1.279 0.261 RESID 188 (E): -2.498 -0.296 ----- 1.205 0.265 -0.193 RESID 189 (M): -2.869 -0.153 ----- 1.089 0.642 -0.834 RESID 190 (L): -1.827 -0.035 ----- -1.205 0.694 -0.173 RESID 191 (L): 0.596 0.266 ----- -1.118 0.665 0.285 RESID 192 (K): -0.664 0.366 ----- -1.285 -0.112 -0.585 RESID 193 (K): ----- 0.040 ----- -1.515 -0.017 0.336 RESID 194 (D): 2.782 -0.040 ----- -0.363 -0.126 -0.183 RESID 195 (G): -0.131 ----- ----- -0.935 ----- -0.113 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 148 Average Difference: 0.375 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 190 Average Difference: 0.019 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 178 Average Difference: 0.250 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 166 Average Difference: 0.154 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 171 Average Difference: 0.045 +/- 0.614 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 123.649 5.727 RESID 2 (D): HA 5.596 5.596 5.250 0.346 RESID 2 (D): CA 53.836 53.836 53.648 0.188 RESID 2 (D): CB 43.829 43.829 44.587 -0.759 RESID 2 (D): H 9.699 9.699 8.316 1.383 RESID 3 (A): N 118.044 118.044 121.811 -3.767 RESID 3 (A): HA 5.754 5.754 4.828 0.926 RESID 3 (A): CA 49.866 49.866 50.665 -0.799 RESID 3 (A): CB 24.963 24.963 21.650 3.313 RESID 3 (A): H 8.944 8.944 9.142 -0.198 RESID 4 (L): N 123.662 123.662 126.409 -2.747 RESID 4 (L): HA 5.504 5.504 5.607 -0.103 RESID 4 (L): CA 52.626 52.626 53.391 -0.765 RESID 4 (L): CB 45.856 45.856 45.252 0.604 RESID 4 (L): H 9.674 9.674 9.098 0.576 RESID 5 (I): N 124.004 124.004 127.145 -3.141 RESID 5 (I): HA 4.879 4.879 4.464 0.415 RESID 5 (I): CA 59.366 59.366 60.425 -1.059 RESID 5 (I): CB 38.715 38.715 38.703 0.012 RESID 5 (I): H 9.470 9.470 9.319 0.151 RESID 6 (M): N 126.181 126.181 126.048 0.133 RESID 6 (M): HA 4.594 4.594 5.190 -0.596 RESID 6 (M): CA 54.699 54.699 54.436 0.263 RESID 6 (M): CB 32.126 32.126 32.015 0.111 RESID 6 (M): H 8.631 8.631 8.405 0.226 RESID 7 (A): N 130.960 130.960 125.956 5.004 RESID 7 (A): HA 4.756 4.756 4.784 -0.028 RESID 7 (A): CA 51.103 51.103 51.479 -0.376 RESID 7 (A): CB 19.036 19.036 19.849 -0.813 RESID 7 (A): H 8.401 8.401 8.246 0.155 RESID 8 (G): N 104.612 104.612 110.380 -5.768 RESID 8 (G): CA 45.373 45.373 45.256 0.117 RESID 8 (G): H 8.134 8.134 8.240 -0.106 RESID 20 (P): HA 4.249 4.249 4.520 -0.271 RESID 20 (P): CA 65.266 65.266 64.138 1.128 RESID 20 (P): CB 32.111 32.111 32.091 0.020 RESID 21 (L): N 109.333 109.333 118.222 -8.889 RESID 21 (L): HA 4.285 4.285 4.197 0.088 RESID 21 (L): CA 52.514 52.514 53.769 -1.255 RESID 21 (L): CB 41.059 41.059 41.136 -0.077 RESID 21 (L): H 7.497 7.497 7.863 -0.366 RESID 22 (I): N 122.694 122.694 121.877 0.817 RESID 22 (I): HA 3.625 3.625 3.892 -0.267 RESID 22 (I): CA 62.818 62.818 61.874 0.944 RESID 22 (I): CB 38.046 38.046 37.598 0.448 RESID 22 (I): H 7.550 7.550 7.170 0.380 RESID 23 (K): N 124.165 124.165 127.489 -3.324 RESID 23 (K): HA 4.634 4.634 4.768 -0.134 RESID 23 (K): CA 55.008 55.008 55.580 -0.572 RESID 23 (K): CB 33.136 33.136 33.504 -0.368 RESID 23 (K): H 7.973 7.973 8.260 -0.287 RESID 24 (L): N 124.041 124.041 126.416 -2.375 RESID 24 (L): HA 4.688 4.688 4.841 -0.153 RESID 24 (L): CA 53.800 53.800 54.623 -0.823 RESID 24 (L): CB 44.599 44.599 44.352 0.247 RESID 24 (L): H 9.010 9.010 8.931 0.079 RESID 25 (C): HA 3.989 3.989 4.122 -0.133 RESID 25 (C): CA 59.797 59.797 60.127 -0.330 RESID 25 (C): CB 26.086 26.086 25.993 0.093 RESID 25 (C): H 8.445 8.445 9.391 -0.946 RESID 26 (G): CA 45.369 45.369 45.115 0.254 RESID 26 (G): H 8.564 8.564 8.150 0.414 RESID 27 (R): N 119.594 119.594 121.887 -2.293 RESID 27 (R): HA 4.829 4.829 4.429 0.400 RESID 27 (R): CA 53.755 53.755 54.942 -1.187 RESID 27 (R): CB 32.609 32.609 31.791 0.818 RESID 27 (R): H 7.601 7.601 8.453 -0.852 RESID 28 (C): N 121.233 121.233 116.856 4.377 RESID 28 (C): HA 4.372 4.372 4.378 -0.006 RESID 28 (C): CA 59.667 59.667 60.250 -0.583 RESID 28 (C): CB 27.708 27.708 28.385 -0.677 RESID 28 (C): H 8.541 8.541 8.089 0.452 RESID 29 (L): N 124.858 124.858 123.231 1.627 RESID 29 (L): HA 4.244 4.244 4.176 0.068 RESID 29 (L): CA 58.820 58.820 58.584 0.236 RESID 29 (L): CB 41.126 41.126 41.763 -0.637 RESID 29 (L): H 8.727 8.727 8.331 0.396 RESID 30 (I): N 113.730 113.730 119.837 -6.107 RESID 30 (I): HA 4.280 4.280 3.683 0.597 RESID 30 (I): CA 63.425 63.425 65.112 -1.687 RESID 30 (I): CB 38.230 38.230 37.979 0.251 RESID 30 (I): H 8.965 8.965 7.468 1.497 RESID 31 (D): N 123.420 123.420 121.742 1.678 RESID 31 (D): HA 4.398 4.398 4.572 -0.174 RESID 31 (D): CA 57.632 57.632 57.600 0.032 RESID 31 (D): CB 40.161 40.161 40.589 -0.428 RESID 31 (D): H 8.086 8.086 8.447 -0.361 RESID 32 (Y): N 116.041 116.041 117.947 -1.906 RESID 32 (Y): HA 4.141 4.141 4.323 -0.182 RESID 32 (Y): CA 61.150 61.150 60.794 0.357 RESID 32 (Y): CB 36.828 36.828 38.391 -1.563 RESID 32 (Y): H 8.007 8.007 7.927 0.080 RESID 33 (V): N 119.618 119.618 117.472 2.146 RESID 33 (V): HA 4.027 4.027 3.762 0.265 RESID 33 (V): CA 64.307 64.307 65.796 -1.489 RESID 33 (V): CB 33.005 33.005 31.778 1.227 RESID 33 (V): H 7.584 7.584 7.788 -0.204 RESID 34 (V): N 117.527 117.527 121.039 -3.512 RESID 34 (V): HA 3.197 3.197 3.479 -0.282 RESID 34 (V): CA 67.025 67.025 67.217 -0.192 RESID 34 (V): CB 31.977 31.977 31.209 0.768 RESID 34 (V): H 8.127 8.127 8.876 -0.749 RESID 35 (S): N 110.295 110.295 115.767 -5.472 RESID 35 (S): HA 4.202 4.202 4.310 -0.108 RESID 35 (S): CA 64.005 64.005 64.293 -0.288 RESID 35 (S): CB 60.590 60.590 60.953 -0.363 RESID 35 (S): H 7.718 7.718 8.195 -0.477 RESID 36 (P): HA 4.292 4.292 4.337 -0.045 RESID 36 (P): CA 65.311 65.311 65.707 -0.396 RESID 36 (P): CB 30.416 30.416 31.573 -1.157 RESID 37 (L): N 117.720 117.720 118.162 -0.442 RESID 37 (L): HA 3.907 3.907 4.172 -0.265 RESID 37 (L): CA 57.736 57.736 57.422 0.314 RESID 37 (L): CB 41.692 41.692 41.581 0.111 RESID 37 (L): H 6.761 6.761 7.293 -0.532 RESID 38 (L): N 121.961 121.961 119.992 1.969 RESID 38 (L): HA 4.020 4.020 4.000 0.020 RESID 38 (L): CA 57.149 57.149 57.640 -0.491 RESID 38 (L): CB 42.207 42.207 41.950 0.257 RESID 38 (L): H 8.318 8.318 8.614 -0.296 RESID 39 (K): N 115.820 115.820 114.722 1.098 RESID 39 (K): HA 4.432 4.432 4.303 0.129 RESID 39 (K): CA 55.708 55.708 56.629 -0.921 RESID 39 (K): CB 32.728 32.728 32.771 -0.043 RESID 39 (K): H 6.960 6.960 7.712 -0.752 RESID 40 (S): N 117.398 117.398 116.228 1.170 RESID 40 (S): HA 4.702 4.702 4.409 0.293 RESID 40 (S): CA 58.644 58.644 57.715 0.929 RESID 40 (S): CB 65.644 65.644 64.338 1.306 RESID 40 (S): H 7.501 7.501 7.665 -0.164 RESID 41 (K): N 114.948 114.948 120.576 -5.628 RESID 41 (K): HA 4.421 4.421 4.214 0.207 RESID 41 (K): CA 56.001 56.001 56.760 -0.758 RESID 41 (K): CB 32.160 32.160 31.952 0.208 RESID 41 (K): H 9.057 9.057 8.530 0.527 RESID 42 (V): N 121.283 121.283 118.684 2.599 RESID 42 (V): HA 4.293 4.293 3.958 0.335 RESID 42 (V): CA 62.265 62.265 62.588 -0.323 RESID 42 (V): CB 31.859 31.859 32.738 -0.879 RESID 42 (V): H 7.920 7.920 7.299 0.621 RESID 43 (N): N 122.386 122.386 125.299 -2.913 RESID 43 (N): HA 4.881 4.881 4.608 0.273 RESID 43 (N): CA 54.629 54.629 55.282 -0.653 RESID 43 (N): CB 38.734 38.734 39.696 -0.961 RESID 43 (N): H 8.334 8.334 8.451 -0.117 RESID 44 (N): N 117.830 117.830 116.219 1.611 RESID 44 (N): HA 4.968 4.968 4.965 0.003 RESID 44 (N): CA 52.541 52.541 52.663 -0.122 RESID 44 (N): CB 40.729 40.729 42.031 -1.302 RESID 44 (N): H 8.420 8.420 8.692 -0.272 RESID 45 (I): N 121.083 121.083 120.563 0.520 RESID 45 (I): HA 4.419 4.419 4.776 -0.357 RESID 45 (I): CA 60.335 60.335 58.662 1.673 RESID 45 (I): CB 40.300 40.300 37.365 2.935 RESID 45 (I): H 8.617 8.617 8.965 -0.348 RESID 46 (F): N 126.956 126.956 127.486 -0.530 RESID 46 (F): HA 5.383 5.383 5.423 -0.040 RESID 46 (F): CA 55.166 55.166 56.188 -1.022 RESID 46 (F): CB 40.822 40.822 40.962 -0.140 RESID 46 (F): H 9.487 9.487 9.520 -0.033 RESID 47 (I): N 121.877 121.877 125.422 -3.545 RESID 47 (I): HA 4.689 4.689 4.906 -0.217 RESID 47 (I): CA 60.513 60.513 60.015 0.498 RESID 47 (I): CB 39.388 39.388 39.871 -0.483 RESID 47 (I): H 9.123 9.123 9.270 -0.147 RESID 48 (A): N 130.572 130.572 131.599 -1.027 RESID 48 (A): HA 5.133 5.133 5.037 0.096 RESID 48 (A): CA 50.586 50.586 50.871 -0.285 RESID 48 (A): CB 19.697 19.697 20.258 -0.561 RESID 48 (A): H 8.909 8.909 8.873 0.036 RESID 49 (T): N 112.361 112.361 113.582 -1.221 RESID 49 (T): HA 4.351 4.351 5.043 -0.692 RESID 49 (T): CA 60.038 60.038 59.732 0.306 RESID 49 (T): CB 70.350 70.350 72.122 -1.772 RESID 49 (T): H 8.479 8.479 8.901 -0.422 RESID 50 (S): N 117.929 117.929 114.042 3.887 RESID 50 (S): HA 5.504 5.504 5.269 0.235 RESID 50 (S): CA 57.173 57.173 54.889 2.284 RESID 50 (S): CB 66.004 66.004 65.178 0.826 RESID 50 (S): H 8.224 8.224 8.083 0.141 RESID 51 (P): HA 4.448 4.448 4.366 0.082 RESID 51 (P): CA 64.248 64.248 64.752 -0.504 RESID 51 (P): CB 31.454 31.454 31.578 -0.124 RESID 52 (N): N 111.328 111.328 115.680 -4.352 RESID 52 (N): HA 4.715 4.715 4.628 0.087 RESID 52 (N): CA 53.674 53.674 54.730 -1.056 RESID 52 (N): CB 39.388 39.388 38.746 0.642 RESID 52 (N): H 8.126 8.126 8.578 -0.452 RESID 53 (T): N 111.069 111.069 110.906 0.163 RESID 53 (T): HA 4.785 4.785 4.800 -0.015 RESID 53 (T): CA 58.435 58.435 59.349 -0.914 RESID 53 (T): CB 69.350 69.350 69.366 -0.016 RESID 53 (T): H 8.015 8.015 7.754 0.261 RESID 54 (P): HA 4.504 4.504 4.950 -0.446 RESID 54 (P): CA 65.108 65.108 62.381 2.727 RESID 54 (P): CB 31.351 31.351 31.958 -0.607 RESID 55 (K): N 123.727 123.727 121.998 1.729 RESID 55 (K): HA 4.165 4.165 4.446 -0.281 RESID 55 (K): CA 58.635 58.635 57.534 1.101 RESID 55 (K): CB 30.000 30.000 33.967 -3.967 RESID 55 (K): H 10.670 10.670 8.033 2.637 RESID 56 (T): N 125.333 125.333 118.877 6.456 RESID 56 (T): HA 3.891 3.891 4.067 -0.176 RESID 56 (T): CA 68.413 68.413 67.815 0.598 RESID 56 (T): CB 67.546 67.546 68.632 -1.086 RESID 56 (T): H 9.850 9.850 7.982 1.868 RESID 57 (K): N 121.681 121.681 121.555 0.126 RESID 57 (K): HA 3.710 3.710 3.874 -0.164 RESID 57 (K): CA 60.784 60.784 60.807 -0.023 RESID 57 (K): CB 31.427 31.427 32.320 -0.893 RESID 57 (K): H 7.489 7.489 7.959 -0.470 RESID 58 (E): N 116.752 116.752 117.721 -0.969 RESID 58 (E): HA 3.992 3.992 4.072 -0.080 RESID 58 (E): CA 59.122 59.122 59.017 0.105 RESID 58 (E): CB 29.750 29.750 28.650 1.100 RESID 58 (E): H 7.508 7.508 8.188 -0.680 RESID 59 (Y): N 120.756 120.756 122.121 -1.365 RESID 59 (Y): HA 4.283 4.283 4.140 0.143 RESID 59 (Y): CA 61.114 61.114 61.459 -0.345 RESID 59 (Y): CB 38.810 38.810 38.772 0.038 RESID 59 (Y): H 8.565 8.565 7.998 0.567 RESID 60 (I): N 119.251 119.251 119.190 0.061 RESID 60 (I): HA 3.516 3.516 3.363 0.153 RESID 60 (I): CA 63.139 63.139 65.890 -2.751 RESID 60 (I): CB 35.996 35.996 37.756 -1.760 RESID 60 (I): H 8.588 8.588 8.683 -0.095 RESID 61 (N): N 115.246 115.246 117.996 -2.750 RESID 61 (N): HA 4.425 4.425 4.362 0.063 RESID 61 (N): CA 54.931 54.931 56.300 -1.369 RESID 61 (N): CB 38.275 38.275 38.299 -0.024 RESID 61 (N): H 7.901 7.901 8.232 -0.331 RESID 62 (S): N 112.103 112.103 114.936 -2.833 RESID 62 (S): HA 4.418 4.418 4.224 0.194 RESID 62 (S): CA 59.613 59.613 61.079 -1.466 RESID 62 (S): CB 63.530 63.530 62.993 0.536 RESID 62 (S): H 7.519 7.519 7.601 -0.082 RESID 63 (A): N 123.469 123.469 125.101 -1.632 RESID 63 (A): HA 3.896 3.896 3.802 0.094 RESID 63 (A): CA 54.030 54.030 54.063 -0.033 RESID 63 (A): CB 18.255 18.255 18.372 -0.117 RESID 63 (A): H 8.785 8.785 7.653 1.132 RESID 64 (Y): N 113.136 113.136 115.373 -2.237 RESID 64 (Y): HA 4.832 4.832 4.793 0.039 RESID 64 (Y): CA 57.011 57.011 55.902 1.109 RESID 64 (Y): CB 36.310 36.310 36.747 -0.437 RESID 64 (Y): H 7.741 7.741 7.941 -0.200 RESID 65 (K): N 119.743 119.743 121.043 -1.300 RESID 65 (K): HA 4.075 4.075 4.288 -0.213 RESID 65 (K): CA 58.575 58.575 59.249 -0.674 RESID 65 (K): CB 31.809 31.809 32.301 -0.492 RESID 65 (K): H 6.710 6.710 7.528 -0.818 RESID 66 (D): N 116.236 116.236 118.204 -1.968 RESID 66 (D): HA 4.518 4.518 4.545 -0.027 RESID 66 (D): CA 54.885 54.885 53.626 1.259 RESID 66 (D): CB 40.148 40.148 40.206 -0.058 RESID 66 (D): H 8.464 8.464 8.268 0.196 RESID 67 (Y): N 120.165 120.165 119.664 0.501 RESID 67 (Y): HA 4.556 4.556 4.186 0.370 RESID 67 (Y): CA 57.157 57.157 58.042 -0.885 RESID 67 (Y): CB 37.435 37.435 38.620 -1.185 RESID 67 (Y): H 7.772 7.772 7.637 0.135 RESID 68 (K): HA 4.215 4.215 4.246 -0.031 RESID 68 (K): CA 57.142 57.142 57.915 -0.773 RESID 68 (K): CB 31.845 31.845 32.632 -0.787 RESID 68 (K): H 8.189 8.189 8.913 -0.724 RESID 69 (N): N 113.782 113.782 116.673 -2.891 RESID 69 (N): HA 4.570 4.570 4.728 -0.158 RESID 69 (N): CA 52.516 52.516 53.039 -0.523 RESID 69 (N): CB 36.781 36.781 38.701 -1.920 RESID 69 (N): H 8.694 8.694 8.281 0.413 RESID 70 (I): N 119.594 119.594 121.136 -1.542 RESID 70 (I): HA 4.926 4.926 4.695 0.231 RESID 70 (I): CA 60.076 60.076 60.654 -0.578 RESID 70 (I): CB 38.398 38.398 39.297 -0.900 RESID 70 (I): H 7.065 7.065 7.503 -0.438 RESID 71 (V): N 128.247 128.247 128.936 -0.689 RESID 71 (V): HA 4.129 4.129 4.094 0.035 RESID 71 (V): CA 60.411 60.411 60.644 -0.233 RESID 71 (V): CB 35.334 35.334 35.127 0.207 RESID 71 (V): H 8.254 8.254 8.942 -0.688 RESID 72 (V): N 126.351 126.351 127.200 -0.849 RESID 72 (V): HA 4.757 4.757 4.651 0.106 RESID 72 (V): CA 61.504 61.504 60.853 0.651 RESID 72 (V): CB 32.003 32.003 33.316 -1.313 RESID 72 (V): H 8.400 8.400 8.157 0.243 RESID 73 (I): N 125.755 125.755 125.195 0.560 RESID 73 (I): HA 4.300 4.300 4.661 -0.361 RESID 73 (I): CA 59.410 59.410 59.005 0.405 RESID 73 (I): CB 41.035 41.035 42.022 -0.987 RESID 73 (I): H 8.918 8.918 9.040 -0.122 RESID 74 (D): N 122.997 122.997 122.687 0.310 RESID 74 (D): HA 4.940 4.940 5.706 -0.766 RESID 74 (D): CA 53.782 53.782 53.362 0.420 RESID 74 (D): CB 42.226 42.226 42.690 -0.464 RESID 74 (D): H 8.118 8.118 8.280 -0.162 RESID 75 (T): N 114.040 114.040 115.408 -1.368 RESID 75 (T): HA 4.825 4.825 4.602 0.223 RESID 75 (T): CA 59.764 59.764 60.652 -0.888 RESID 75 (T): CB 71.822 71.822 71.848 -0.026 RESID 75 (T): H 8.584 8.584 8.839 -0.255 RESID 76 (S): N 115.619 115.619 117.979 -2.360 RESID 76 (S): HA 4.285 4.285 4.512 -0.227 RESID 76 (S): CA 60.943 60.943 59.388 1.555 RESID 76 (S): CB 62.652 62.652 62.775 -0.123 RESID 76 (S): H 10.293 10.293 8.861 1.432 RESID 77 (G): N 111.069 111.069 110.709 0.360 RESID 77 (G): CA 47.014 47.014 47.172 -0.158 RESID 77 (G): H 8.437 8.437 8.465 -0.028 RESID 78 (K): N 120.110 120.110 121.548 -1.438 RESID 78 (K): HA 4.084 4.084 4.093 -0.009 RESID 78 (K): CA 57.171 57.171 57.504 -0.333 RESID 78 (K): CB 32.535 32.535 32.309 0.226 RESID 78 (K): H 8.821 8.821 8.041 0.780 RESID 79 (G): N 105.830 105.830 106.479 -0.649 RESID 79 (G): CA 44.618 44.618 44.148 0.470 RESID 79 (G): H 7.314 7.314 8.297 -0.983 RESID 80 (Y): HA 4.088 4.088 4.130 -0.042 RESID 80 (Y): CA 62.555 62.555 62.007 0.548 RESID 80 (Y): CB 38.501 38.501 38.317 0.184 RESID 80 (Y): H 8.804 8.804 8.881 -0.077 RESID 81 (I): N 117.442 117.442 116.927 0.515 RESID 81 (I): HA 3.616 3.616 3.502 0.114 RESID 81 (I): CA 62.719 62.719 64.883 -2.164 RESID 81 (I): CB 36.908 36.908 37.489 -0.581 RESID 81 (I): H 8.205 8.205 8.248 -0.043 RESID 82 (E): N 121.402 121.402 119.786 1.616 RESID 82 (E): HA 3.909 3.909 4.032 -0.123 RESID 82 (E): CA 60.528 60.528 59.612 0.916 RESID 82 (E): CB 28.496 28.496 28.870 -0.374 RESID 82 (E): H 8.804 8.804 8.208 0.596 RESID 83 (D): N 120.627 120.627 120.841 -0.214 RESID 83 (D): HA 4.425 4.425 4.481 -0.056 RESID 83 (D): CA 57.025 57.025 57.007 0.018 RESID 83 (D): CB 39.565 39.565 41.066 -1.501 RESID 83 (D): H 8.672 8.672 8.232 0.440 RESID 84 (L): N 122.103 122.103 120.262 1.841 RESID 84 (L): HA 3.726 3.726 3.939 -0.213 RESID 84 (L): CA 58.644 58.644 58.061 0.583 RESID 84 (L): CB 41.418 41.418 41.014 0.404 RESID 84 (L): H 8.355 8.355 7.835 0.520 RESID 85 (N): N 116.365 116.365 118.163 -1.798 RESID 85 (N): HA 4.441 4.441 4.282 0.159 RESID 85 (N): CA 55.933 55.933 56.590 -0.657 RESID 85 (N): CB 38.236 38.236 38.378 -0.142 RESID 85 (N): H 8.225 8.225 8.586 -0.361 RESID 86 (E): N 118.561 118.561 120.227 -1.666 RESID 86 (E): HA 4.211 4.211 4.119 0.092 RESID 86 (E): CA 58.403 58.403 58.690 -0.287 RESID 86 (E): CB 30.150 30.150 29.272 0.878 RESID 86 (E): H 7.788 7.788 7.807 -0.019 RESID 87 (C): N 115.977 115.977 117.302 -1.325 RESID 87 (C): HA 4.534 4.534 4.128 0.406 RESID 87 (C): CA 60.840 60.840 64.385 -3.545 RESID 87 (C): CB 29.156 29.156 27.913 1.244 RESID 87 (C): H 7.906 7.906 8.327 -0.421 RESID 88 (I): N 117.140 117.140 117.768 -0.628 RESID 88 (I): HA 3.651 3.651 4.279 -0.628 RESID 88 (I): CA 65.618 65.618 64.307 1.311 RESID 88 (I): CB 38.409 38.409 37.012 1.397 RESID 88 (I): H 7.439 7.439 8.731 -1.292 RESID 89 (G): N 103.966 103.966 108.645 -4.679 RESID 89 (G): CA 45.438 45.438 46.808 -1.370 RESID 89 (G): H 8.076 8.076 7.959 0.117 RESID 90 (Y): N 117.134 117.134 117.578 -0.444 RESID 90 (Y): HA 3.754 3.754 4.476 -0.722 RESID 90 (Y): CA 58.747 58.747 57.540 1.207 RESID 90 (Y): CB 36.461 36.461 38.770 -2.309 RESID 90 (Y): H 7.435 7.435 7.490 -0.055 RESID 91 (F): N 117.317 117.317 118.482 -1.165 RESID 91 (F): HA 4.509 4.509 4.534 -0.025 RESID 91 (F): CA 56.909 56.909 57.380 -0.471 RESID 91 (F): CB 42.589 42.589 40.923 1.666 RESID 91 (F): H 7.426 7.426 7.460 -0.034 RESID 92 (S): HA 4.602 4.602 4.637 -0.035 RESID 92 (S): H 8.646 8.646 8.808 -0.162 RESID 93 (E): N 121.680 121.680 119.785 1.895 RESID 93 (E): HA 4.887 4.887 4.809 0.078 RESID 93 (E): CA 53.750 53.750 53.312 0.438 RESID 93 (E): CB 31.179 31.179 31.904 -0.725 RESID 93 (E): H 8.049 8.049 8.213 -0.164 RESID 94 (P): HA 4.845 4.845 4.601 0.244 RESID 94 (P): CA 64.039 64.039 63.066 0.973 RESID 94 (P): CB 31.436 31.436 32.294 -0.858 RESID 95 (F): N 121.556 121.556 115.476 6.080 RESID 95 (F): HA 5.059 5.059 5.058 0.001 RESID 95 (F): CA 54.374 54.374 55.565 -1.191 RESID 95 (F): CB 42.574 42.574 41.702 0.873 RESID 95 (F): H 8.671 8.671 8.273 0.398 RESID 96 (L): N 121.432 121.432 122.299 -0.867 RESID 96 (L): HA 4.588 4.588 4.902 -0.314 RESID 96 (L): CA 53.868 53.868 53.485 0.383 RESID 96 (L): CB 44.598 44.598 43.648 0.950 RESID 96 (L): H 8.198 8.198 9.167 -0.969 RESID 97 (V): N 126.078 126.078 126.432 -0.354 RESID 97 (V): HA 5.086 5.086 4.411 0.675 RESID 97 (V): CA 61.380 61.380 60.753 0.627 RESID 97 (V): CB 33.388 33.388 32.765 0.623 RESID 97 (V): H 9.421 9.421 9.205 0.216 RESID 98 (V): N 123.693 123.693 122.171 1.522 RESID 98 (V): HA 4.919 4.919 4.728 0.191 RESID 98 (V): CA 59.293 59.293 59.485 -0.192 RESID 98 (V): CB 35.492 35.492 35.076 0.416 RESID 98 (V): H 9.114 9.114 8.139 0.975 RESID 99 (S): N 118.500 118.500 116.750 1.750 RESID 99 (S): HA 4.687 4.687 4.962 -0.275 RESID 99 (S): CA 58.438 58.438 57.752 0.686 RESID 99 (S): CB 63.916 63.916 64.435 -0.519 RESID 99 (S): H 7.687 7.687 8.812 -1.125 RESID 100 (S): N 111.974 111.974 118.800 -6.826 RESID 100 (S): HA 4.049 4.049 4.453 -0.404 RESID 100 (S): CA 58.854 58.854 59.561 -0.707 RESID 100 (S): CB 64.005 64.005 63.382 0.623 RESID 100 (S): H 7.671 7.671 9.189 -1.518 RESID 101 (D): N 115.977 115.977 117.203 -1.226 RESID 101 (D): HA 4.604 4.604 4.733 -0.129 RESID 101 (D): CA 51.985 51.985 53.289 -1.304 RESID 101 (D): CB 40.731 40.731 40.703 0.028 RESID 101 (D): H 7.666 7.666 8.148 -0.482 RESID 102 (L): N 117.011 117.011 121.333 -4.322 RESID 102 (L): HA 4.529 4.529 5.325 -0.796 RESID 102 (L): CA 54.199 54.199 54.124 0.075 RESID 102 (L): CB 44.314 44.314 42.917 1.397 RESID 102 (L): H 6.296 6.296 7.210 -0.914 RESID 103 (I): HA 4.290 4.290 4.118 0.172 RESID 103 (I): H 8.495 8.495 7.777 0.718 RESID 104 (N): HA 4.712 4.712 4.750 -0.038 RESID 104 (N): CA 53.430 53.430 53.375 0.055 RESID 104 (N): CB 38.660 38.660 36.765 1.895 RESID 104 (N): H 8.043 8.043 8.608 -0.565 RESID 105 (L): HA 5.089 5.089 4.624 0.465 RESID 105 (L): CA 53.310 53.310 54.528 -1.218 RESID 105 (L): CB 46.215 46.215 42.652 3.563 RESID 105 (L): H 8.469 8.469 8.034 0.435 RESID 106 (K): HA 4.286 4.286 4.225 0.061 RESID 106 (K): CA 56.840 56.840 58.002 -1.162 RESID 106 (K): CB 32.830 32.830 31.940 0.890 RESID 106 (K): H 9.287 9.287 7.869 1.418 RESID 107 (S): N 118.638 118.638 115.990 2.648 RESID 107 (S): HA 3.986 3.986 4.098 -0.112 RESID 107 (S): CA 58.570 58.570 61.554 -2.984 RESID 107 (S): H 8.600 8.600 8.450 0.150 RESID 108 (K): N 118.990 118.990 119.698 -0.708 RESID 108 (K): HA 3.960 3.960 4.328 -0.368 RESID 108 (K): CA 59.433 59.433 58.261 1.172 RESID 108 (K): CB 31.959 31.959 32.295 -0.337 RESID 108 (K): H 6.275 6.275 7.977 -1.702 RESID 109 (I): N 118.431 118.431 121.427 -2.996 RESID 109 (I): HA 3.862 3.862 3.794 0.068 RESID 109 (I): CA 62.903 62.903 64.746 -1.843 RESID 109 (I): CB 37.931 37.931 37.803 0.128 RESID 109 (I): H 6.857 6.857 7.611 -0.754 RESID 110 (I): N 119.852 119.852 119.894 -0.042 RESID 110 (I): HA 3.385 3.385 3.493 -0.108 RESID 110 (I): CA 64.875 64.875 66.159 -1.284 RESID 110 (I): CB 37.204 37.204 37.407 -0.203 RESID 110 (I): H 7.420 7.420 8.563 -1.143 RESID 111 (N): N 117.216 117.216 117.627 -0.411 RESID 111 (N): HA 4.191 4.191 4.513 -0.322 RESID 111 (N): CA 55.677 55.677 56.417 -0.740 RESID 111 (N): CB 36.734 36.734 38.230 -1.496 RESID 111 (N): H 8.428 8.428 8.084 0.344 RESID 112 (S): N 114.401 114.401 117.237 -2.836 RESID 112 (S): HA 4.319 4.319 4.287 0.032 RESID 112 (S): CA 61.571 61.571 61.955 -0.384 RESID 112 (S): CB 62.604 62.604 62.808 -0.204 RESID 112 (S): H 7.696 7.696 8.098 -0.402 RESID 113 (I): N 125.705 125.705 122.273 3.432 RESID 113 (I): HA 3.560 3.560 3.945 -0.385 RESID 113 (I): CA 65.327 65.327 63.485 1.842 RESID 113 (I): CB 38.280 38.280 36.782 1.498 RESID 113 (I): H 7.871 7.871 8.631 -0.760 RESID 114 (V): N 119.594 119.594 121.558 -1.964 RESID 114 (V): HA 3.245 3.245 3.839 -0.594 RESID 114 (V): CA 67.082 67.082 67.680 -0.598 RESID 114 (V): CB 32.242 32.242 31.435 0.807 RESID 114 (V): H 7.965 7.965 7.779 0.186 RESID 115 (D): N 115.590 115.590 120.525 -4.935 RESID 115 (D): HA 4.492 4.492 4.419 0.073 RESID 115 (D): CA 56.956 56.956 57.740 -0.784 RESID 115 (D): CB 39.678 39.678 40.680 -1.002 RESID 115 (D): H 8.170 8.170 8.250 -0.080 RESID 116 (Y): N 122.848 122.848 121.749 1.099 RESID 116 (Y): HA 4.138 4.138 4.170 -0.032 RESID 116 (Y): CA 61.345 61.345 62.017 -0.672 RESID 116 (Y): CB 38.351 38.351 38.746 -0.395 RESID 116 (Y): H 8.421 8.421 8.392 0.029 RESID 117 (F): N 118.351 118.351 120.509 -2.158 RESID 117 (F): HA 3.801 3.801 4.018 -0.217 RESID 117 (F): CA 62.315 62.315 61.788 0.527 RESID 117 (F): CB 38.226 38.226 38.869 -0.643 RESID 117 (F): H 8.552 8.552 8.946 -0.394 RESID 118 (Y): N 114.815 114.815 117.891 -3.076 RESID 118 (Y): HA 4.041 4.041 3.791 0.250 RESID 118 (Y): CA 61.353 61.353 62.383 -1.030 RESID 118 (Y): CB 36.770 36.770 38.003 -1.233 RESID 118 (Y): H 7.819 7.819 8.563 -0.744 RESID 119 (C): N 120.627 120.627 119.047 1.580 RESID 119 (C): HA 4.094 4.094 3.946 0.148 RESID 119 (C): CA 62.453 62.453 63.505 -1.052 RESID 119 (C): CB 25.998 25.998 27.033 -1.035 RESID 119 (C): H 8.122 8.122 8.045 0.077 RESID 120 (I): N 119.206 119.206 120.067 -0.861 RESID 120 (I): HA 3.726 3.726 3.498 0.228 RESID 120 (I): CA 63.327 63.327 65.147 -1.820 RESID 120 (I): CB 36.492 36.492 37.575 -1.083 RESID 120 (I): H 8.171 8.171 7.873 0.298 RESID 121 (K): N 121.531 121.531 119.877 1.654 RESID 121 (K): HA 3.726 3.726 4.271 -0.545 RESID 121 (K): CA 56.852 56.852 58.608 -1.756 RESID 121 (K): CB 31.927 31.927 31.499 0.428 RESID 121 (K): H 7.938 7.938 7.886 0.052 RESID 122 (A): N 117.855 117.855 123.122 -5.267 RESID 122 (A): HA 4.048 4.048 4.075 -0.027 RESID 122 (A): CA 53.574 53.574 54.672 -1.098 RESID 122 (A): CB 18.026 18.026 18.426 -0.400 RESID 122 (A): H 7.170 7.170 8.019 -0.849 RESID 123 (K): N 116.107 116.107 117.112 -1.005 RESID 123 (K): HA 4.231 4.231 4.220 0.011 RESID 123 (K): CA 57.413 57.413 57.733 -0.320 RESID 123 (K): CB 33.662 33.662 33.434 0.228 RESID 123 (K): H 7.107 7.107 7.683 -0.576 RESID 124 (T): N 113.283 113.283 117.263 -3.980 RESID 124 (T): HA 4.622 4.622 4.752 -0.130 RESID 124 (T): CA 57.443 57.443 59.423 -1.980 RESID 124 (T): CB 69.312 69.312 69.581 -0.269 RESID 124 (T): H 8.475 8.475 8.011 0.464 RESID 125 (P): HA 4.612 4.612 4.400 0.212 RESID 125 (P): CA 64.175 64.175 64.257 -0.082 RESID 125 (P): CB 31.958 31.958 32.005 -0.047 RESID 126 (D): N 115.073 115.073 117.709 -2.636 RESID 126 (D): HA 4.401 4.401 4.481 -0.080 RESID 126 (D): CA 53.385 53.385 55.239 -1.854 RESID 126 (D): CB 39.485 39.485 40.783 -1.298 RESID 126 (D): H 8.228 8.228 8.160 0.068 RESID 127 (V): N 120.369 120.369 119.768 0.601 RESID 127 (V): HA 3.456 3.456 3.872 -0.416 RESID 127 (V): CA 64.922 64.922 63.271 1.651 RESID 127 (V): CB 31.670 31.670 32.123 -0.453 RESID 127 (V): H 7.533 7.533 7.261 0.272 RESID 128 (E): N 124.563 124.563 127.505 -2.942 RESID 128 (E): HA 4.396 4.396 4.642 -0.246 RESID 128 (E): CA 55.677 55.677 55.326 0.351 RESID 128 (E): CB 33.491 33.491 30.774 2.717 RESID 128 (E): H 8.394 8.394 8.242 0.152 RESID 129 (A): N 120.240 120.240 120.670 -0.430 RESID 129 (A): HA 4.746 4.746 5.008 -0.262 RESID 129 (A): CA 50.489 50.489 51.070 -0.581 RESID 129 (A): CB 22.559 22.559 22.787 -0.228 RESID 129 (A): H 8.072 8.072 7.971 0.101 RESID 130 (L): N 121.224 121.224 122.184 -0.960 RESID 130 (L): HA 5.239 5.239 5.090 0.149 RESID 130 (L): CA 52.689 52.689 54.108 -1.419 RESID 130 (L): CB 49.147 49.147 46.802 2.345 RESID 130 (L): H 9.174 9.174 8.941 0.233 RESID 131 (A): N 130.500 130.500 128.367 2.133 RESID 131 (A): HA 4.968 4.968 4.806 0.162 RESID 131 (A): CA 50.489 50.489 50.555 -0.066 RESID 131 (A): CB 20.076 20.076 22.415 -2.339 RESID 131 (A): H 9.010 9.010 9.205 -0.195 RESID 132 (V): N 122.575 122.575 123.722 -1.147 RESID 132 (V): HA 4.719 4.719 4.905 -0.186 RESID 132 (V): CA 61.996 61.996 61.799 0.197 RESID 132 (V): CB 31.226 31.226 33.326 -2.100 RESID 132 (V): H 7.451 7.451 8.517 -1.066 RESID 133 (M): N 127.214 127.214 124.792 2.422 RESID 133 (M): HA 5.283 5.283 5.402 -0.119 RESID 133 (M): CA 53.187 53.187 54.484 -1.297 RESID 133 (M): CB 37.536 37.536 37.050 0.486 RESID 133 (M): H 9.226 9.226 9.324 -0.098 RESID 134 (I): N 119.296 119.296 113.620 5.676 RESID 134 (I): HA 5.301 5.301 4.900 0.401 RESID 134 (I): CA 57.053 57.053 57.479 -0.426 RESID 134 (I): CB 41.972 41.972 39.862 2.110 RESID 134 (I): H 9.242 9.242 8.518 0.724 RESID 135 (P): HA 4.615 4.615 4.485 0.130 RESID 135 (P): CA 63.400 63.400 63.174 0.226 RESID 135 (P): CB 32.401 32.401 32.520 -0.119 RESID 136 (K): N 123.856 123.856 124.565 -0.709 RESID 136 (K): HA 3.872 3.872 3.980 -0.108 RESID 136 (K): CA 59.501 59.501 59.532 -0.031 RESID 136 (K): CB 32.343 32.343 32.260 0.083 RESID 136 (K): H 8.483 8.483 8.557 -0.074 RESID 137 (E): N 116.091 116.091 117.054 -0.963 RESID 137 (E): HA 4.091 4.091 4.108 -0.017 RESID 137 (E): CA 58.346 58.346 58.822 -0.476 RESID 137 (E): CB 28.428 28.428 29.481 -1.053 RESID 137 (E): H 9.133 9.133 8.463 0.670 RESID 138 (K): N 116.786 116.786 116.715 0.071 RESID 138 (K): HA 4.228 4.228 4.218 0.010 RESID 138 (K): CA 54.977 54.977 56.760 -1.783 RESID 138 (K): CB 32.702 32.702 32.880 -0.178 RESID 138 (K): H 7.774 7.774 7.615 0.159 RESID 139 (Y): N 122.480 122.480 123.340 -0.860 RESID 139 (Y): HA 4.613 4.613 4.550 0.063 RESID 139 (Y): CA 55.646 55.646 56.120 -0.474 RESID 139 (Y): CB 40.911 40.911 39.319 1.591 RESID 139 (Y): H 7.655 7.655 7.335 0.320 RESID 140 (P): HA 4.251 4.251 4.328 -0.077 RESID 140 (P): CA 63.487 63.487 64.113 -0.626 RESID 140 (P): CB 31.343 31.343 32.362 -1.019 RESID 141 (N): N 116.401 116.401 112.684 3.717 RESID 141 (N): HA 4.789 4.789 4.965 -0.176 RESID 141 (N): CA 51.804 51.804 50.934 0.871 RESID 141 (N): CB 38.580 38.580 39.105 -0.525 RESID 141 (N): H 7.696 7.696 7.966 -0.270 RESID 142 (P): HA 4.425 4.425 4.743 -0.318 RESID 142 (P): CA 63.300 63.300 64.152 -0.852 RESID 142 (P): CB 31.635 31.635 32.199 -0.564 RESID 143 (S): H 8.316 8.316 7.732 0.584 RESID 145 (D): HA 4.620 4.620 4.524 0.096 RESID 145 (D): CA 54.520 54.520 54.723 -0.203 RESID 145 (D): CB 40.700 40.700 40.835 -0.135 RESID 145 (D): H 8.356 8.356 8.181 0.175 RESID 146 (F): HA 4.624 4.624 4.339 0.285 RESID 146 (F): CA 58.250 58.250 59.856 -1.606 RESID 146 (F): H 8.446 8.446 8.507 -0.061 RESID 147 (N): HA 4.710 4.710 4.292 0.418 RESID 147 (N): CA 53.430 53.430 55.310 -1.881 RESID 147 (N): CB 38.660 38.660 37.545 1.115 RESID 147 (N): H 8.396 8.396 8.139 0.257 RESID 148 (G): CA 45.355 45.355 44.719 0.636 RESID 148 (G): H 9.112 9.112 7.812 1.300 RESID 149 (L): N 121.919 121.919 124.220 -2.301 RESID 149 (L): HA 4.948 4.948 4.394 0.554 RESID 149 (L): CA 53.188 53.188 54.386 -1.198 RESID 149 (L): CB 45.563 45.563 43.174 2.389 RESID 149 (L): H 7.665 7.665 8.043 -0.378 RESID 150 (V): N 121.919 121.919 117.596 4.323 RESID 150 (V): HA 4.591 4.591 4.439 0.152 RESID 150 (V): CA 58.216 58.216 57.385 0.831 RESID 150 (V): CB 34.491 34.491 31.477 3.014 RESID 150 (V): H 9.516 9.516 8.447 1.069 RESID 151 (P): HA 4.769 4.769 4.609 0.160 RESID 151 (P): CA 63.308 63.308 63.140 0.168 RESID 151 (P): CB 31.701 31.701 31.877 -0.176 RESID 152 (A): N 123.469 123.469 123.388 0.081 RESID 152 (A): HA 4.302 4.302 4.505 -0.203 RESID 152 (A): CA 52.261 52.261 51.268 0.993 RESID 152 (A): CB 20.082 20.082 20.723 -0.641 RESID 152 (A): H 8.450 8.450 8.422 0.028 RESID 153 (G): N 102.053 102.053 105.503 -3.450 RESID 153 (G): CA 45.349 45.349 45.207 0.142 RESID 153 (G): H 8.112 8.112 7.781 0.331 RESID 154 (I): N 116.269 116.269 117.944 -1.675 RESID 154 (I): HA 4.979 4.979 4.911 0.068 RESID 154 (I): CA 59.505 59.505 59.349 0.156 RESID 154 (I): CB 41.582 41.582 41.832 -0.250 RESID 154 (I): H 6.960 6.960 7.883 -0.923 RESID 155 (N): N 122.369 122.369 119.675 2.694 RESID 155 (N): HA 5.460 5.460 5.086 0.374 RESID 155 (N): CA 51.908 51.908 51.689 0.219 RESID 155 (N): CB 42.687 42.687 42.848 -0.161 RESID 155 (N): H 8.647 8.647 8.832 -0.185 RESID 156 (V): N 121.209 121.209 121.612 -0.403 RESID 156 (V): HA 4.619 4.619 4.516 0.103 RESID 156 (V): CA 61.320 61.320 60.803 0.517 RESID 156 (V): CB 32.484 32.484 33.670 -1.186 RESID 156 (V): H 9.138 9.138 8.766 0.372 RESID 157 (V): N 123.122 123.122 120.559 2.563 RESID 157 (V): HA 4.352 4.352 4.606 -0.254 RESID 157 (V): CA 59.461 59.461 58.912 0.549 RESID 157 (V): CB 34.948 34.948 35.242 -0.294 RESID 157 (V): H 8.307 8.307 8.477 -0.170 RESID 158 (S): N 117.209 117.209 116.735 0.474 RESID 158 (S): HA 4.634 4.634 4.875 -0.241 RESID 158 (S): CA 58.404 58.404 54.010 4.394 RESID 158 (S): CB 62.493 62.493 64.679 -2.186 RESID 158 (S): H 8.989 8.989 8.196 0.793 RESID 159 (P): HA 4.665 4.665 4.609 0.056 RESID 159 (P): CA 61.827 61.827 62.992 -1.165 RESID 159 (P): CB 27.797 27.797 30.691 -2.894 RESID 160 (K): N 123.495 123.495 121.890 1.605 RESID 160 (K): HA 4.381 4.381 4.551 -0.170 RESID 160 (K): CA 54.045 54.045 53.928 0.117 RESID 160 (K): CB 34.517 34.517 33.876 0.641 RESID 160 (K): H 8.182 8.182 8.295 -0.113 RESID 161 (H): HA 4.574 4.574 4.392 0.182 RESID 161 (H): CA 55.931 55.931 56.484 -0.553 RESID 161 (H): CB 30.982 30.982 28.455 2.527 RESID 161 (H): H 8.276 8.276 8.918 -0.642 RESID 162 (G): CA 45.330 45.330 44.976 0.354 RESID 162 (G): H 8.366 8.366 7.733 0.633 RESID 163 (Y): HA 4.166 4.166 4.793 -0.627 RESID 163 (Y): CA 59.090 59.090 57.760 1.330 RESID 163 (Y): CB 38.282 38.282 40.042 -1.760 RESID 163 (Y): H 8.396 8.396 8.244 0.152 RESID 164 (Q): N 125.333 125.333 120.985 4.348 RESID 164 (Q): HA 4.390 4.390 4.583 -0.193 RESID 164 (Q): CA 53.771 53.771 54.536 -0.765 RESID 164 (Q): CB 30.506 30.506 30.989 -0.483 RESID 164 (Q): H 7.442 7.442 8.349 -0.907 RESID 165 (K): N 124.316 124.316 121.140 3.176 RESID 165 (K): HA 4.068 4.068 4.179 -0.111 RESID 165 (K): CA 57.149 57.149 57.194 -0.045 RESID 165 (K): CB 31.809 31.809 33.215 -1.406 RESID 165 (K): H 8.743 8.743 8.694 0.049 RESID 166 (E): N 130.650 130.650 126.774 3.876 RESID 166 (E): HA 4.984 4.984 4.698 0.286 RESID 166 (E): CA 54.657 54.657 54.832 -0.175 RESID 166 (E): CB 33.976 33.976 32.111 1.865 RESID 166 (E): H 8.373 8.373 8.610 -0.237 RESID 167 (E): N 125.631 125.631 126.053 -0.422 RESID 167 (E): HA 4.721 4.721 4.615 0.106 RESID 167 (E): CA 54.138 54.138 54.470 -0.332 RESID 167 (E): CB 32.866 32.866 32.636 0.230 RESID 167 (E): H 8.147 8.147 8.819 -0.672 RESID 168 (I): N 119.469 119.469 121.447 -1.978 RESID 168 (I): HA 5.014 5.014 4.932 0.082 RESID 168 (I): CA 59.756 59.756 59.644 0.112 RESID 168 (I): CB 40.697 40.697 39.244 1.453 RESID 168 (I): H 8.701 8.701 8.492 0.209 RESID 169 (M): N 126.600 126.600 128.131 -1.531 RESID 169 (M): HA 4.477 4.477 4.822 -0.345 RESID 169 (M): CA 53.990 53.990 54.182 -0.192 RESID 169 (M): CB 35.624 35.624 36.272 -0.648 RESID 169 (M): H 8.572 8.572 9.120 -0.548 RESID 170 (V): N 127.817 127.817 126.952 0.865 RESID 170 (V): HA 4.669 4.669 5.405 -0.736 RESID 170 (V): CA 61.385 61.385 59.827 1.558 RESID 170 (V): CB 32.155 32.155 33.840 -1.685 RESID 170 (V): H 8.467 8.467 8.405 0.062 RESID 171 (I): N 123.817 123.817 123.619 0.198 RESID 171 (I): HA 4.530 4.530 4.586 -0.056 RESID 171 (I): CA 59.261 59.261 59.760 -0.499 RESID 171 (I): CB 40.834 40.834 40.433 0.401 RESID 171 (I): H 8.670 8.670 7.651 1.019 RESID 172 (D): N 121.727 121.727 118.206 3.521 RESID 172 (D): HA 4.706 4.706 4.665 0.041 RESID 172 (D): CA 52.445 52.445 53.547 -1.102 RESID 172 (D): CB 40.420 40.420 41.618 -1.198 RESID 172 (D): H 8.338 8.338 8.452 -0.114 RESID 173 (E): N 117.527 117.527 119.480 -1.953 RESID 173 (E): HA 4.426 4.426 4.410 0.016 RESID 173 (E): CA 54.088 54.088 55.429 -1.341 RESID 173 (E): CB 33.002 33.002 30.846 2.156 RESID 173 (E): H 7.064 7.064 7.869 -0.805 RESID 174 (L): N 120.885 120.885 123.162 -2.277 RESID 174 (L): HA 4.222 4.222 4.477 -0.255 RESID 174 (L): CA 54.938 54.938 54.035 0.903 RESID 174 (L): CB 41.212 41.212 42.978 -1.766 RESID 174 (L): H 8.381 8.381 8.467 -0.086 RESID 175 (I): N 126.439 126.439 117.475 8.964 RESID 175 (I): HA 4.455 4.455 4.299 0.156 RESID 175 (I): CA 60.295 60.295 59.131 1.164 RESID 175 (I): CB 40.030 40.030 41.215 -1.185 RESID 175 (I): H 6.744 6.744 7.826 -1.082 RESID 176 (F): HA 4.624 4.624 4.584 0.040 RESID 176 (F): CA 58.250 58.250 56.753 1.497 RESID 176 (F): H 8.446 8.446 8.339 0.107 RESID 177 (N): HA 4.710 4.710 5.353 -0.643 RESID 177 (N): CA 53.430 53.430 51.834 1.596 RESID 177 (N): CB 38.660 38.660 40.539 -1.879 RESID 177 (N): H 8.396 8.396 8.917 -0.521 RESID 178 (I): HA 3.921 3.921 4.171 -0.250 RESID 178 (I): H 8.286 8.286 8.218 0.068 RESID 179 (N): HA 4.826 4.826 4.780 0.046 RESID 179 (N): CA 53.430 53.430 54.127 -0.697 RESID 179 (N): CB 41.458 41.458 40.200 1.258 RESID 179 (N): H 8.552 8.552 8.367 0.185 RESID 180 (T): N 109.911 109.911 113.134 -3.223 RESID 180 (T): HA 4.763 4.763 4.605 0.158 RESID 180 (T): CA 59.450 59.450 60.217 -0.766 RESID 180 (T): CB 73.234 73.234 69.927 3.307 RESID 180 (T): H 8.459 8.459 7.354 1.105 RESID 181 (K): N 126.333 126.333 124.714 1.619 RESID 181 (K): HA 3.870 3.870 4.050 -0.180 RESID 181 (K): CA 59.578 59.578 59.386 0.191 RESID 181 (K): CB 32.397 32.397 32.371 0.026 RESID 181 (K): H 9.532 9.532 8.809 0.723 RESID 182 (D): HA 4.624 4.624 4.353 0.271 RESID 182 (D): CA 57.144 57.144 57.589 -0.445 RESID 182 (D): CB 41.776 41.776 40.770 1.006 RESID 182 (D): H 8.445 8.445 7.751 0.694 RESID 183 (D): N 121.015 121.015 119.129 1.886 RESID 183 (D): HA 4.549 4.549 4.350 0.199 RESID 183 (D): CA 56.970 56.970 57.084 -0.114 RESID 183 (D): CB 41.745 41.745 40.828 0.917 RESID 183 (D): H 7.791 7.791 7.729 0.062 RESID 184 (L): N 119.693 119.693 120.944 -1.251 RESID 184 (L): HA 3.958 3.958 3.939 0.019 RESID 184 (L): CA 57.895 57.895 58.340 -0.445 RESID 184 (L): CB 41.418 41.418 41.796 -0.378 RESID 184 (L): H 7.540 7.540 7.547 -0.007 RESID 185 (K): N 118.302 118.302 119.274 -0.972 RESID 185 (K): HA 4.095 4.095 4.221 -0.126 RESID 185 (K): CA 58.644 58.644 59.315 -0.671 RESID 185 (K): CB 31.609 31.609 32.197 -0.588 RESID 185 (K): H 7.488 7.488 7.532 -0.044 RESID 186 (L): N 120.756 120.756 120.326 0.430 RESID 186 (L): HA 4.065 4.065 3.977 0.088 RESID 186 (L): CA 57.496 57.496 57.587 -0.090 RESID 186 (L): CB 41.197 41.197 41.792 -0.595 RESID 186 (L): H 7.462 7.462 7.822 -0.360 RESID 187 (A): N 119.852 119.852 120.622 -0.770 RESID 187 (A): HA 3.778 3.778 3.719 0.059 RESID 187 (A): CA 54.941 54.941 55.175 -0.234 RESID 187 (A): CB 19.228 19.228 18.050 1.178 RESID 187 (A): H 8.406 8.406 8.568 -0.162 RESID 188 (E): N 115.977 115.977 118.768 -2.791 RESID 188 (E): HA 3.721 3.721 4.014 -0.293 RESID 188 (E): CA 59.852 59.852 58.697 1.155 RESID 188 (E): CB 29.545 29.545 29.148 0.397 RESID 188 (E): H 7.961 7.961 8.162 -0.201 RESID 189 (M): N 116.365 116.365 119.341 -2.976 RESID 189 (M): HA 4.070 4.070 4.076 -0.006 RESID 189 (M): CA 58.132 58.132 59.029 -0.897 RESID 189 (M): CB 32.095 32.095 32.504 -0.409 RESID 189 (M): H 7.425 7.425 7.849 -0.424 RESID 190 (L): N 119.569 119.569 119.786 -0.217 RESID 190 (L): HA 3.976 3.976 3.896 0.080 RESID 190 (L): CA 57.053 57.053 57.692 -0.639 RESID 190 (L): CB 42.070 42.070 41.124 0.946 RESID 190 (L): H 7.997 7.997 7.746 0.251 RESID 191 (L): N 119.445 119.445 119.109 0.336 RESID 191 (L): HA 4.097 4.097 3.827 0.270 RESID 191 (L): CA 56.930 56.930 58.007 -1.077 RESID 191 (L): CB 41.898 41.898 41.248 0.650 RESID 191 (L): H 8.042 8.042 8.161 -0.119 RESID 192 (K): N 118.873 118.873 119.462 -0.589 RESID 192 (K): HA 4.211 4.211 3.981 0.230 RESID 192 (K): CA 58.631 58.631 59.424 -0.793 RESID 192 (K): CB 32.149 32.149 32.307 -0.158 RESID 192 (K): H 7.810 7.810 7.875 -0.065 RESID 193 (K): HA 4.191 4.191 4.293 -0.102 RESID 193 (K): CA 57.242 57.242 57.953 -0.711 RESID 193 (K): CB 32.283 32.283 32.436 -0.153 RESID 193 (K): H 8.189 8.189 7.561 0.628 RESID 194 (D): N 119.336 119.336 117.672 1.664 RESID 194 (D): HA 4.647 4.647 4.617 0.030 RESID 194 (D): CA 54.426 54.426 55.211 -0.785 RESID 194 (D): CB 41.215 41.215 41.262 -0.047 RESID 194 (D): H 7.893 7.893 8.477 -0.584 RESID 195 (G): N 108.357 108.357 106.907 1.450 RESID 195 (G): CA 45.373 45.373 45.494 -0.121 RESID 195 (G): H 8.015 8.015 7.939 0.076 N HA C CA CB H RESID 3 (A): -3.767 0.926 ----- -0.799 3.313 -0.198 RESID 4 (L): -2.747 -0.103 ----- -0.765 0.604 0.576 RESID 5 (I): -3.141 0.415 ----- -1.059 0.012 0.151 RESID 6 (M): 0.133 -0.596 ----- 0.263 0.111 0.226 RESID 7 (A): 5.004 -0.028 ----- -0.376 -0.813 0.155 RESID 8 (G): -5.768 ----- ----- 0.117 ----- -0.106 RESID 20 (P): ----- -0.271 ----- 1.128 0.020 ----- RESID 21 (L): -8.889 0.088 ----- -1.255 -0.077 -0.366 RESID 22 (I): 0.817 -0.267 ----- 0.944 0.448 0.380 RESID 23 (K): -3.324 -0.134 ----- -0.572 -0.368 -0.287 RESID 24 (L): -2.375 -0.153 ----- -0.823 0.247 0.079 RESID 25 (C): ----- -0.133 ----- -0.330 0.093 -0.946 RESID 26 (G): ----- ----- ----- 0.254 ----- 0.414 RESID 27 (R): -2.293 0.400 ----- -1.187 0.818 -0.852 RESID 28 (C): 4.377 -0.006 ----- -0.583 -0.677 0.452 RESID 29 (L): 1.627 0.068 ----- 0.236 -0.637 0.396 RESID 30 (I): -6.107 0.597 ----- -1.687 0.251 1.497 RESID 31 (D): 1.678 -0.174 ----- 0.032 -0.428 -0.361 RESID 32 (Y): -1.906 -0.182 ----- 0.357 -1.563 0.080 RESID 33 (V): 2.146 0.265 ----- -1.489 1.227 -0.204 RESID 34 (V): -3.512 -0.282 ----- -0.192 0.768 -0.749 RESID 35 (S): -5.472 -0.108 ----- -0.288 -0.363 -0.477 RESID 36 (P): ----- -0.045 ----- -0.396 -1.157 ----- RESID 37 (L): -0.442 -0.265 ----- 0.314 0.111 -0.532 RESID 38 (L): 1.969 0.020 ----- -0.491 0.257 -0.296 RESID 39 (K): 1.098 0.129 ----- -0.921 -0.043 -0.752 RESID 40 (S): 1.170 0.293 ----- 0.929 1.306 -0.164 RESID 41 (K): -5.628 0.207 ----- -0.758 0.208 0.527 RESID 42 (V): 2.599 0.335 ----- -0.323 -0.879 0.621 RESID 43 (N): -2.913 0.273 ----- -0.653 -0.961 -0.117 RESID 44 (N): 1.611 0.003 ----- -0.122 -1.302 -0.272 RESID 45 (I): 0.520 -0.357 ----- 1.673 2.935 -0.348 RESID 46 (F): -0.530 -0.040 ----- -1.022 -0.140 -0.033 RESID 47 (I): -3.545 -0.217 ----- 0.498 -0.483 -0.147 RESID 48 (A): -1.027 0.096 ----- -0.285 -0.561 0.036 RESID 49 (T): -1.221 -0.692 ----- 0.306 -1.772 -0.422 RESID 50 (S): 3.887 0.235 ----- 2.284 0.826 0.141 RESID 51 (P): ----- 0.082 ----- -0.504 -0.124 ----- RESID 52 (N): -4.352 0.087 ----- -1.056 0.642 -0.452 RESID 53 (T): 0.163 -0.015 ----- -0.914 -0.016 0.261 RESID 54 (P): ----- -0.446 ----- 2.727 -0.607 ----- RESID 55 (K): 1.729 -0.281 ----- 1.101 -3.967 2.637 RESID 56 (T): 6.456 -0.176 ----- 0.598 -1.086 1.868 RESID 57 (K): 0.126 -0.164 ----- -0.023 -0.893 -0.470 RESID 58 (E): -0.969 -0.080 ----- 0.105 1.100 -0.680 RESID 59 (Y): -1.365 0.143 ----- -0.345 0.038 0.567 RESID 60 (I): 0.061 0.153 ----- -2.751 -1.760 -0.095 RESID 61 (N): -2.750 0.063 ----- -1.369 -0.024 -0.331 RESID 62 (S): -2.833 0.194 ----- -1.466 0.536 -0.082 RESID 63 (A): -1.632 0.094 ----- -0.033 -0.117 1.132 RESID 64 (Y): -2.237 0.039 ----- 1.109 -0.437 -0.200 RESID 65 (K): -1.300 -0.213 ----- -0.674 -0.492 -0.818 RESID 66 (D): -1.968 -0.027 ----- 1.259 -0.058 0.196 RESID 67 (Y): 0.501 0.370 ----- -0.885 -1.185 0.135 RESID 68 (K): ----- -0.031 ----- -0.773 -0.787 -0.724 RESID 69 (N): -2.891 -0.158 ----- -0.523 -1.920 0.413 RESID 70 (I): -1.542 0.231 ----- -0.578 -0.900 -0.438 RESID 71 (V): -0.689 0.035 ----- -0.233 0.207 -0.688 RESID 72 (V): -0.849 0.106 ----- 0.651 -1.313 0.243 RESID 73 (I): 0.560 -0.361 ----- 0.405 -0.987 -0.122 RESID 74 (D): 0.310 -0.766 ----- 0.420 -0.464 -0.162 RESID 75 (T): -1.368 0.223 ----- -0.888 -0.026 -0.255 RESID 76 (S): -2.360 -0.227 ----- 1.555 -0.123 1.432 RESID 77 (G): 0.360 ----- ----- -0.158 ----- -0.028 RESID 78 (K): -1.438 -0.009 ----- -0.333 0.226 0.780 RESID 79 (G): -0.649 ----- ----- 0.470 ----- -0.983 RESID 80 (Y): ----- -0.042 ----- 0.548 0.184 -0.077 RESID 81 (I): 0.515 0.114 ----- -2.164 -0.581 -0.043 RESID 82 (E): 1.616 -0.123 ----- 0.916 -0.374 0.596 RESID 83 (D): -0.214 -0.056 ----- 0.018 -1.501 0.440 RESID 84 (L): 1.841 -0.213 ----- 0.583 0.404 0.520 RESID 85 (N): -1.798 0.159 ----- -0.657 -0.142 -0.361 RESID 86 (E): -1.666 0.092 ----- -0.287 0.878 -0.019 RESID 87 (C): -1.325 0.406 ----- -3.545 1.244 -0.421 RESID 88 (I): -0.628 -0.628 ----- 1.311 1.397 -1.292 RESID 89 (G): -4.679 ----- ----- -1.370 ----- 0.117 RESID 90 (Y): -0.444 -0.722 ----- 1.207 -2.309 -0.055 RESID 91 (F): -1.165 -0.025 ----- -0.471 1.666 -0.034 RESID 92 (S): ----- -0.035 ----- ----- ----- -0.162 RESID 93 (E): 1.895 0.078 ----- 0.438 -0.725 -0.164 RESID 94 (P): ----- 0.244 ----- 0.973 -0.858 ----- RESID 95 (F): 6.080 0.001 ----- -1.191 0.873 0.398 RESID 96 (L): -0.867 -0.314 ----- 0.383 0.950 -0.969 RESID 97 (V): -0.354 0.675 ----- 0.627 0.623 0.216 RESID 98 (V): 1.522 0.191 ----- -0.192 0.416 0.975 RESID 99 (S): 1.750 -0.275 ----- 0.686 -0.519 -1.125 RESID 100 (S): -6.826 -0.404 ----- -0.707 0.623 -1.518 RESID 101 (D): -1.226 -0.129 ----- -1.304 0.028 -0.482 RESID 102 (L): -4.322 -0.796 ----- 0.075 1.397 -0.914 RESID 103 (I): ----- 0.172 ----- ----- ----- 0.718 RESID 104 (N): ----- -0.038 ----- 0.055 1.895 -0.565 RESID 105 (L): ----- 0.465 ----- -1.218 3.563 0.435 RESID 106 (K): ----- 0.061 ----- -1.162 0.890 1.418 RESID 107 (S): 2.648 -0.112 ----- -2.984 ----- 0.150 RESID 108 (K): -0.708 -0.368 ----- 1.172 -0.337 -1.702 RESID 109 (I): -2.996 0.068 ----- -1.843 0.128 -0.754 RESID 110 (I): -0.042 -0.108 ----- -1.284 -0.203 -1.143 RESID 111 (N): -0.411 -0.322 ----- -0.740 -1.496 0.344 RESID 112 (S): -2.836 0.032 ----- -0.384 -0.204 -0.402 RESID 113 (I): 3.432 -0.385 ----- 1.842 1.498 -0.760 RESID 114 (V): -1.964 -0.594 ----- -0.598 0.807 0.186 RESID 115 (D): -4.935 0.073 ----- -0.784 -1.002 -0.080 RESID 116 (Y): 1.099 -0.032 ----- -0.672 -0.395 0.029 RESID 117 (F): -2.158 -0.217 ----- 0.527 -0.643 -0.394 RESID 118 (Y): -3.076 0.250 ----- -1.030 -1.233 -0.744 RESID 119 (C): 1.580 0.148 ----- -1.052 -1.035 0.077 RESID 120 (I): -0.861 0.228 ----- -1.820 -1.083 0.298 RESID 121 (K): 1.654 -0.545 ----- -1.756 0.428 0.052 RESID 122 (A): -5.267 -0.027 ----- -1.098 -0.400 -0.849 RESID 123 (K): -1.005 0.011 ----- -0.320 0.228 -0.576 RESID 124 (T): -3.980 -0.130 ----- -1.980 -0.269 0.464 RESID 125 (P): ----- 0.212 ----- -0.082 -0.047 ----- RESID 126 (D): -2.636 -0.080 ----- -1.854 -1.298 0.068 RESID 127 (V): 0.601 -0.416 ----- 1.651 -0.453 0.272 RESID 128 (E): -2.942 -0.246 ----- 0.351 2.717 0.152 RESID 129 (A): -0.430 -0.262 ----- -0.581 -0.228 0.101 RESID 130 (L): -0.960 0.149 ----- -1.419 2.345 0.233 RESID 131 (A): 2.133 0.162 ----- -0.066 -2.339 -0.195 RESID 132 (V): -1.147 -0.186 ----- 0.197 -2.100 -1.066 RESID 133 (M): 2.422 -0.119 ----- -1.297 0.486 -0.098 RESID 134 (I): 5.676 0.401 ----- -0.426 2.110 0.724 RESID 135 (P): ----- 0.130 ----- 0.226 -0.119 ----- RESID 136 (K): -0.709 -0.108 ----- -0.031 0.083 -0.074 RESID 137 (E): -0.963 -0.017 ----- -0.476 -1.053 0.670 RESID 138 (K): 0.071 0.010 ----- -1.783 -0.178 0.159 RESID 139 (Y): -0.860 0.063 ----- -0.474 1.591 0.320 RESID 140 (P): ----- -0.077 ----- -0.626 -1.019 ----- RESID 141 (N): 3.717 -0.176 ----- 0.871 -0.525 -0.270 RESID 142 (P): ----- -0.318 ----- -0.852 -0.564 ----- RESID 143 (S): ----- ----- ----- ----- ----- 0.584 RESID 145 (D): ----- 0.096 ----- -0.203 -0.135 0.175 RESID 146 (F): ----- 0.285 ----- -1.606 ----- -0.061 RESID 147 (N): ----- 0.418 ----- -1.881 1.115 0.257 RESID 148 (G): ----- ----- ----- 0.636 ----- 1.300 RESID 149 (L): -2.301 0.554 ----- -1.198 2.389 -0.378 RESID 150 (V): 4.323 0.152 ----- 0.831 3.014 1.069 RESID 151 (P): ----- 0.160 ----- 0.168 -0.176 ----- RESID 152 (A): 0.081 -0.203 ----- 0.993 -0.641 0.028 RESID 153 (G): -3.450 ----- ----- 0.142 ----- 0.331 RESID 154 (I): -1.675 0.068 ----- 0.156 -0.250 -0.923 RESID 155 (N): 2.694 0.374 ----- 0.219 -0.161 -0.185 RESID 156 (V): -0.403 0.103 ----- 0.517 -1.186 0.372 RESID 157 (V): 2.563 -0.254 ----- 0.549 -0.294 -0.170 RESID 158 (S): 0.474 -0.241 ----- 4.394 -2.186 0.793 RESID 159 (P): ----- 0.056 ----- -1.165 -2.894 ----- RESID 160 (K): 1.605 -0.170 ----- 0.117 0.641 -0.113 RESID 161 (H): ----- 0.182 ----- -0.553 2.527 -0.642 RESID 162 (G): ----- ----- ----- 0.354 ----- 0.633 RESID 163 (Y): ----- -0.627 ----- 1.330 -1.760 0.152 RESID 164 (Q): 4.348 -0.193 ----- -0.765 -0.483 -0.907 RESID 165 (K): 3.176 -0.111 ----- -0.045 -1.406 0.049 RESID 166 (E): 3.876 0.286 ----- -0.175 1.865 -0.237 RESID 167 (E): -0.422 0.106 ----- -0.332 0.230 -0.672 RESID 168 (I): -1.978 0.082 ----- 0.112 1.453 0.209 RESID 169 (M): -1.531 -0.345 ----- -0.192 -0.648 -0.548 RESID 170 (V): 0.865 -0.736 ----- 1.558 -1.685 0.062 RESID 171 (I): 0.198 -0.056 ----- -0.499 0.401 1.019 RESID 172 (D): 3.521 0.041 ----- -1.102 -1.198 -0.114 RESID 173 (E): -1.953 0.016 ----- -1.341 2.156 -0.805 RESID 174 (L): -2.277 -0.255 ----- 0.903 -1.766 -0.086 RESID 175 (I): 8.964 0.156 ----- 1.164 -1.185 -1.082 RESID 176 (F): ----- 0.040 ----- 1.497 ----- 0.107 RESID 177 (N): ----- -0.643 ----- 1.596 -1.879 -0.521 RESID 178 (I): ----- -0.250 ----- ----- ----- 0.068 RESID 179 (N): ----- 0.046 ----- -0.697 1.258 0.185 RESID 180 (T): -3.223 0.158 ----- -0.766 3.307 1.105 RESID 181 (K): 1.619 -0.180 ----- 0.191 0.026 0.723 RESID 182 (D): ----- 0.271 ----- -0.445 1.006 0.694 RESID 183 (D): 1.886 0.199 ----- -0.114 0.917 0.062 RESID 184 (L): -1.251 0.019 ----- -0.445 -0.378 -0.007 RESID 185 (K): -0.972 -0.126 ----- -0.671 -0.588 -0.044 RESID 186 (L): 0.430 0.088 ----- -0.090 -0.595 -0.360 RESID 187 (A): -0.770 0.059 ----- -0.234 1.178 -0.162 RESID 188 (E): -2.791 -0.293 ----- 1.155 0.397 -0.201 RESID 189 (M): -2.976 -0.006 ----- -0.897 -0.409 -0.424 RESID 190 (L): -0.217 0.080 ----- -0.639 0.946 0.251 RESID 191 (L): 0.336 0.270 ----- -1.077 0.650 -0.119 RESID 192 (K): -0.589 0.230 ----- -0.793 -0.158 -0.065 RESID 193 (K): ----- -0.102 ----- -0.711 -0.153 0.628 RESID 194 (D): 1.664 0.030 ----- -0.785 -0.047 -0.584 RESID 195 (G): 1.450 ----- ----- -0.121 ----- 0.076 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 148 Average Difference: 0.419 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 190 Average Difference: 0.018 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 178 Average Difference: 0.218 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 166 Average Difference: 0.039 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 171 Average Difference: 0.018 +/- 0.625 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 125.314 4.062 RESID 2 (D): HA 5.596 5.596 5.181 0.415 RESID 2 (D): CA 53.836 53.836 54.062 -0.226 RESID 2 (D): CB 43.829 43.829 44.791 -0.962 RESID 2 (D): H 9.699 9.699 8.262 1.437 RESID 3 (A): N 118.044 118.044 122.223 -4.179 RESID 3 (A): HA 5.754 5.754 4.711 1.043 RESID 3 (A): CA 49.866 49.866 50.618 -0.752 RESID 3 (A): CB 24.963 24.963 21.944 3.019 RESID 3 (A): H 8.944 8.944 9.275 -0.331 RESID 4 (L): N 123.662 123.662 126.504 -2.842 RESID 4 (L): HA 5.504 5.504 5.625 -0.121 RESID 4 (L): CA 52.626 52.626 53.141 -0.515 RESID 4 (L): CB 45.856 45.856 44.599 1.257 RESID 4 (L): H 9.674 9.674 9.012 0.662 RESID 5 (I): N 124.004 124.004 126.764 -2.760 RESID 5 (I): HA 4.879 4.879 4.434 0.445 RESID 5 (I): CA 59.366 59.366 60.432 -1.066 RESID 5 (I): CB 38.715 38.715 40.025 -1.310 RESID 5 (I): H 9.470 9.470 9.348 0.122 RESID 6 (M): N 126.181 126.181 128.083 -1.902 RESID 6 (M): HA 4.594 4.594 4.935 -0.341 RESID 6 (M): CA 54.699 54.699 55.147 -0.448 RESID 6 (M): CB 32.126 32.126 32.764 -0.638 RESID 6 (M): H 8.631 8.631 8.267 0.364 RESID 7 (A): N 130.960 130.960 128.517 2.443 RESID 7 (A): HA 4.756 4.756 4.923 -0.167 RESID 7 (A): CA 51.103 51.103 50.968 0.135 RESID 7 (A): CB 19.036 19.036 19.866 -0.830 RESID 7 (A): H 8.401 8.401 8.581 -0.180 RESID 8 (G): N 104.612 104.612 111.312 -6.700 RESID 8 (G): CA 45.373 45.373 45.558 -0.185 RESID 8 (G): H 8.134 8.134 8.041 0.093 RESID 20 (P): HA 4.249 4.249 4.345 -0.096 RESID 20 (P): CA 65.266 65.266 64.984 0.282 RESID 20 (P): CB 32.111 32.111 32.166 -0.055 RESID 21 (L): N 109.333 109.333 116.888 -7.555 RESID 21 (L): HA 4.285 4.285 4.334 -0.049 RESID 21 (L): CA 52.514 52.514 53.653 -1.139 RESID 21 (L): CB 41.059 41.059 41.542 -0.484 RESID 21 (L): H 7.497 7.497 7.762 -0.265 RESID 22 (I): N 122.694 122.694 122.361 0.333 RESID 22 (I): HA 3.625 3.625 3.970 -0.345 RESID 22 (I): CA 62.818 62.818 61.998 0.820 RESID 22 (I): CB 38.046 38.046 37.996 0.050 RESID 22 (I): H 7.550 7.550 7.693 -0.143 RESID 23 (K): N 124.165 124.165 127.834 -3.669 RESID 23 (K): HA 4.634 4.634 4.875 -0.241 RESID 23 (K): CA 55.008 55.008 54.602 0.406 RESID 23 (K): CB 33.136 33.136 33.659 -0.523 RESID 23 (K): H 7.973 7.973 8.368 -0.395 RESID 24 (L): N 124.041 124.041 125.263 -1.222 RESID 24 (L): HA 4.688 4.688 4.750 -0.062 RESID 24 (L): CA 53.800 53.800 54.167 -0.367 RESID 24 (L): CB 44.599 44.599 43.251 1.348 RESID 24 (L): H 9.010 9.010 8.430 0.580 RESID 25 (C): HA 3.989 3.989 4.072 -0.083 RESID 25 (C): CA 59.797 59.797 59.882 -0.085 RESID 25 (C): CB 26.086 26.086 26.899 -0.813 RESID 25 (C): H 8.445 8.445 9.451 -1.006 RESID 26 (G): CA 45.369 45.369 44.970 0.399 RESID 26 (G): H 8.564 8.564 7.991 0.573 RESID 27 (R): N 119.594 119.594 121.927 -2.333 RESID 27 (R): HA 4.829 4.829 4.353 0.476 RESID 27 (R): CA 53.755 53.755 55.026 -1.270 RESID 27 (R): CB 32.609 32.609 31.447 1.162 RESID 27 (R): H 7.601 7.601 7.896 -0.295 RESID 28 (C): N 121.233 121.233 116.903 4.330 RESID 28 (C): HA 4.372 4.372 4.463 -0.091 RESID 28 (C): CA 59.667 59.667 60.370 -0.703 RESID 28 (C): CB 27.708 27.708 28.759 -1.051 RESID 28 (C): H 8.541 8.541 8.762 -0.221 RESID 29 (L): N 124.858 124.858 123.477 1.381 RESID 29 (L): HA 4.244 4.244 4.199 0.045 RESID 29 (L): CA 58.820 58.820 58.532 0.288 RESID 29 (L): CB 41.126 41.126 41.867 -0.741 RESID 29 (L): H 8.727 8.727 8.428 0.299 RESID 30 (I): N 113.730 113.730 119.989 -6.259 RESID 30 (I): HA 4.280 4.280 3.763 0.517 RESID 30 (I): CA 63.425 63.425 64.460 -1.035 RESID 30 (I): CB 38.230 38.230 37.516 0.714 RESID 30 (I): H 8.965 8.965 8.265 0.700 RESID 31 (D): N 123.420 123.420 121.376 2.044 RESID 31 (D): HA 4.398 4.398 4.618 -0.220 RESID 31 (D): CA 57.632 57.632 57.684 -0.052 RESID 31 (D): CB 40.161 40.161 40.891 -0.730 RESID 31 (D): H 8.086 8.086 8.558 -0.472 RESID 32 (Y): N 116.041 116.041 118.857 -2.816 RESID 32 (Y): HA 4.141 4.141 4.284 -0.143 RESID 32 (Y): CA 61.150 61.150 61.087 0.063 RESID 32 (Y): CB 36.828 36.828 38.253 -1.425 RESID 32 (Y): H 8.007 8.007 8.367 -0.360 RESID 33 (V): N 119.618 119.618 118.796 0.822 RESID 33 (V): HA 4.027 4.027 3.748 0.279 RESID 33 (V): CA 64.307 64.307 66.513 -2.206 RESID 33 (V): CB 33.005 33.005 31.534 1.471 RESID 33 (V): H 7.584 7.584 7.921 -0.337 RESID 34 (V): N 117.527 117.527 119.695 -2.168 RESID 34 (V): HA 3.197 3.197 3.638 -0.441 RESID 34 (V): CA 67.025 67.025 66.301 0.724 RESID 34 (V): CB 31.977 31.977 30.695 1.282 RESID 34 (V): H 8.127 8.127 8.286 -0.159 RESID 35 (S): N 110.295 110.295 115.705 -5.410 RESID 35 (S): HA 4.202 4.202 4.275 -0.073 RESID 35 (S): CA 64.005 64.005 64.001 0.004 RESID 35 (S): CB 60.590 60.590 60.841 -0.251 RESID 35 (S): H 7.718 7.718 8.463 -0.745 RESID 36 (P): HA 4.292 4.292 4.384 -0.092 RESID 36 (P): CA 65.311 65.311 65.394 -0.083 RESID 36 (P): CB 30.416 30.416 31.651 -1.235 RESID 37 (L): N 117.720 117.720 118.925 -1.205 RESID 37 (L): HA 3.907 3.907 4.115 -0.208 RESID 37 (L): CA 57.736 57.736 57.584 0.152 RESID 37 (L): CB 41.692 41.692 41.648 0.044 RESID 37 (L): H 6.761 6.761 7.378 -0.617 RESID 38 (L): N 121.961 121.961 119.361 2.600 RESID 38 (L): HA 4.020 4.020 4.055 -0.035 RESID 38 (L): CA 57.149 57.149 57.771 -0.622 RESID 38 (L): CB 42.207 42.207 42.184 0.023 RESID 38 (L): H 8.318 8.318 8.570 -0.252 RESID 39 (K): N 115.820 115.820 115.490 0.330 RESID 39 (K): HA 4.432 4.432 4.229 0.203 RESID 39 (K): CA 55.708 55.708 56.898 -1.190 RESID 39 (K): CB 32.728 32.728 32.717 0.011 RESID 39 (K): H 6.960 6.960 7.660 -0.700 RESID 40 (S): N 117.398 117.398 117.042 0.356 RESID 40 (S): HA 4.702 4.702 4.485 0.217 RESID 40 (S): CA 58.644 58.644 57.968 0.676 RESID 40 (S): CB 65.644 65.644 64.828 0.816 RESID 40 (S): H 7.501 7.501 7.635 -0.134 RESID 41 (K): N 114.948 114.948 119.510 -4.562 RESID 41 (K): HA 4.421 4.421 4.144 0.277 RESID 41 (K): CA 56.001 56.001 57.892 -1.891 RESID 41 (K): CB 32.160 32.160 32.778 -0.618 RESID 41 (K): H 9.057 9.057 8.520 0.537 RESID 42 (V): N 121.283 121.283 115.206 6.077 RESID 42 (V): HA 4.293 4.293 4.169 0.124 RESID 42 (V): CA 62.265 62.265 62.695 -0.430 RESID 42 (V): CB 31.859 31.859 32.252 -0.393 RESID 42 (V): H 7.920 7.920 7.412 0.508 RESID 43 (N): N 122.386 122.386 122.002 0.384 RESID 43 (N): HA 4.881 4.881 4.643 0.238 RESID 43 (N): CA 54.629 54.629 55.016 -0.387 RESID 43 (N): CB 38.734 38.734 40.760 -2.026 RESID 43 (N): H 8.334 8.334 8.949 -0.615 RESID 44 (N): N 117.830 117.830 115.678 2.152 RESID 44 (N): HA 4.968 4.968 4.931 0.037 RESID 44 (N): CA 52.541 52.541 52.480 0.061 RESID 44 (N): CB 40.729 40.729 42.137 -1.408 RESID 44 (N): H 8.420 8.420 8.328 0.092 RESID 45 (I): N 121.083 121.083 120.228 0.855 RESID 45 (I): HA 4.419 4.419 4.710 -0.291 RESID 45 (I): CA 60.335 60.335 58.733 1.602 RESID 45 (I): CB 40.300 40.300 37.450 2.850 RESID 45 (I): H 8.617 8.617 8.915 -0.298 RESID 46 (F): N 126.956 126.956 127.332 -0.376 RESID 46 (F): HA 5.383 5.383 5.416 -0.033 RESID 46 (F): CA 55.166 55.166 56.050 -0.883 RESID 46 (F): CB 40.822 40.822 40.732 0.090 RESID 46 (F): H 9.487 9.487 9.562 -0.075 RESID 47 (I): N 121.877 121.877 125.454 -3.577 RESID 47 (I): HA 4.689 4.689 4.840 -0.151 RESID 47 (I): CA 60.513 60.513 60.179 0.334 RESID 47 (I): CB 39.388 39.388 39.551 -0.163 RESID 47 (I): H 9.123 9.123 9.216 -0.093 RESID 48 (A): N 130.572 130.572 132.180 -1.608 RESID 48 (A): HA 5.133 5.133 4.952 0.181 RESID 48 (A): CA 50.586 50.586 50.887 -0.301 RESID 48 (A): CB 19.697 19.697 20.334 -0.637 RESID 48 (A): H 8.909 8.909 9.167 -0.258 RESID 49 (T): N 112.361 112.361 115.178 -2.817 RESID 49 (T): HA 4.351 4.351 5.411 -1.060 RESID 49 (T): CA 60.038 60.038 59.596 0.442 RESID 49 (T): CB 70.350 70.350 72.032 -1.682 RESID 49 (T): H 8.479 8.479 8.999 -0.520 RESID 50 (S): N 117.929 117.929 117.922 0.007 RESID 50 (S): HA 5.504 5.504 5.597 -0.093 RESID 50 (S): CA 57.173 57.173 55.231 1.942 RESID 50 (S): CB 66.004 66.004 63.501 2.503 RESID 50 (S): H 8.224 8.224 8.128 0.096 RESID 51 (P): HA 4.448 4.448 4.329 0.119 RESID 51 (P): CA 64.248 64.248 64.562 -0.314 RESID 51 (P): CB 31.454 31.454 31.988 -0.534 RESID 52 (N): N 111.328 111.328 113.204 -1.876 RESID 52 (N): HA 4.715 4.715 4.771 -0.056 RESID 52 (N): CA 53.674 53.674 53.601 0.073 RESID 52 (N): CB 39.388 39.388 38.576 0.812 RESID 52 (N): H 8.126 8.126 8.761 -0.635 RESID 53 (T): N 111.069 111.069 111.912 -0.843 RESID 53 (T): HA 4.785 4.785 4.733 0.052 RESID 53 (T): CA 58.435 58.435 59.459 -1.024 RESID 53 (T): CB 69.350 69.350 69.675 -0.325 RESID 53 (T): H 8.015 8.015 7.764 0.251 RESID 54 (P): HA 4.504 4.504 4.961 -0.457 RESID 54 (P): CA 65.108 65.108 62.124 2.984 RESID 54 (P): CB 31.351 31.351 32.005 -0.654 RESID 55 (K): N 123.727 123.727 121.335 2.392 RESID 55 (K): HA 4.165 4.165 4.648 -0.483 RESID 55 (K): CA 58.635 58.635 57.753 0.882 RESID 55 (K): CB 30.000 30.000 34.556 -4.556 RESID 55 (K): H 10.670 10.670 7.695 2.975 RESID 56 (T): N 125.333 125.333 117.858 7.475 RESID 56 (T): HA 3.891 3.891 4.077 -0.186 RESID 56 (T): CA 68.413 68.413 67.162 1.250 RESID 56 (T): CB 67.546 67.546 68.290 -0.744 RESID 56 (T): H 9.850 9.850 8.151 1.699 RESID 57 (K): N 121.681 121.681 121.386 0.295 RESID 57 (K): HA 3.710 3.710 3.959 -0.249 RESID 57 (K): CA 60.784 60.784 60.546 0.238 RESID 57 (K): CB 31.427 31.427 32.447 -1.020 RESID 57 (K): H 7.489 7.489 7.808 -0.319 RESID 58 (E): N 116.752 116.752 117.920 -1.168 RESID 58 (E): HA 3.992 3.992 4.064 -0.072 RESID 58 (E): CA 59.122 59.122 59.316 -0.194 RESID 58 (E): CB 29.750 29.750 28.691 1.059 RESID 58 (E): H 7.508 7.508 8.708 -1.200 RESID 59 (Y): N 120.756 120.756 121.754 -0.998 RESID 59 (Y): HA 4.283 4.283 4.169 0.114 RESID 59 (Y): CA 61.114 61.114 61.500 -0.386 RESID 59 (Y): CB 38.810 38.810 38.797 0.013 RESID 59 (Y): H 8.565 8.565 7.873 0.692 RESID 60 (I): N 119.251 119.251 119.579 -0.328 RESID 60 (I): HA 3.516 3.516 3.495 0.021 RESID 60 (I): CA 63.139 63.139 66.000 -2.861 RESID 60 (I): CB 35.996 35.996 37.739 -1.743 RESID 60 (I): H 8.588 8.588 8.697 -0.109 RESID 61 (N): N 115.246 115.246 117.796 -2.550 RESID 61 (N): HA 4.425 4.425 4.387 0.038 RESID 61 (N): CA 54.931 54.931 56.239 -1.308 RESID 61 (N): CB 38.275 38.275 37.969 0.305 RESID 61 (N): H 7.901 7.901 8.576 -0.675 RESID 62 (S): N 112.103 112.103 114.756 -2.653 RESID 62 (S): HA 4.418 4.418 4.348 0.070 RESID 62 (S): CA 59.613 59.613 60.631 -1.018 RESID 62 (S): CB 63.530 63.530 63.121 0.409 RESID 62 (S): H 7.519 7.519 7.493 0.026 RESID 63 (A): N 123.469 123.469 125.234 -1.765 RESID 63 (A): HA 3.896 3.896 3.780 0.116 RESID 63 (A): CA 54.030 54.030 54.069 -0.039 RESID 63 (A): CB 18.255 18.255 18.174 0.081 RESID 63 (A): H 8.785 8.785 7.884 0.901 RESID 64 (Y): N 113.136 113.136 114.629 -1.493 RESID 64 (Y): HA 4.832 4.832 4.727 0.105 RESID 64 (Y): CA 57.011 57.011 56.369 0.642 RESID 64 (Y): CB 36.310 36.310 37.071 -0.761 RESID 64 (Y): H 7.741 7.741 7.974 -0.233 RESID 65 (K): N 119.743 119.743 120.265 -0.522 RESID 65 (K): HA 4.075 4.075 4.305 -0.230 RESID 65 (K): CA 58.575 58.575 58.433 0.142 RESID 65 (K): CB 31.809 31.809 32.015 -0.206 RESID 65 (K): H 6.710 6.710 7.389 -0.679 RESID 66 (D): N 116.236 116.236 117.467 -1.231 RESID 66 (D): HA 4.518 4.518 4.584 -0.066 RESID 66 (D): CA 54.885 54.885 53.822 1.063 RESID 66 (D): CB 40.148 40.148 40.623 -0.475 RESID 66 (D): H 8.464 8.464 8.256 0.208 RESID 67 (Y): N 120.165 120.165 119.392 0.773 RESID 67 (Y): HA 4.556 4.556 4.253 0.303 RESID 67 (Y): CA 57.157 57.157 58.023 -0.866 RESID 67 (Y): CB 37.435 37.435 38.595 -1.160 RESID 67 (Y): H 7.772 7.772 7.697 0.075 RESID 68 (K): HA 4.215 4.215 4.237 -0.022 RESID 68 (K): CA 57.142 57.142 57.657 -0.515 RESID 68 (K): CB 31.845 31.845 32.816 -0.972 RESID 68 (K): H 8.189 8.189 8.905 -0.716 RESID 69 (N): N 113.782 113.782 116.934 -3.152 RESID 69 (N): HA 4.570 4.570 4.741 -0.171 RESID 69 (N): CA 52.516 52.516 53.000 -0.484 RESID 69 (N): CB 36.781 36.781 38.929 -2.148 RESID 69 (N): H 8.694 8.694 8.207 0.487 RESID 70 (I): N 119.594 119.594 121.600 -2.006 RESID 70 (I): HA 4.926 4.926 4.545 0.381 RESID 70 (I): CA 60.076 60.076 60.652 -0.576 RESID 70 (I): CB 38.398 38.398 38.953 -0.555 RESID 70 (I): H 7.065 7.065 7.562 -0.497 RESID 71 (V): N 128.247 128.247 127.731 0.516 RESID 71 (V): HA 4.129 4.129 4.070 0.059 RESID 71 (V): CA 60.411 60.411 59.960 0.451 RESID 71 (V): CB 35.334 35.334 35.358 -0.024 RESID 71 (V): H 8.254 8.254 8.996 -0.742 RESID 72 (V): N 126.351 126.351 127.663 -1.312 RESID 72 (V): HA 4.757 4.757 4.647 0.110 RESID 72 (V): CA 61.504 61.504 60.447 1.057 RESID 72 (V): CB 32.003 32.003 33.339 -1.336 RESID 72 (V): H 8.400 8.400 8.155 0.245 RESID 73 (I): N 125.755 125.755 125.293 0.462 RESID 73 (I): HA 4.300 4.300 4.665 -0.365 RESID 73 (I): CA 59.410 59.410 59.261 0.149 RESID 73 (I): CB 41.035 41.035 41.695 -0.660 RESID 73 (I): H 8.918 8.918 9.145 -0.227 RESID 74 (D): N 122.997 122.997 124.055 -1.058 RESID 74 (D): HA 4.940 4.940 5.593 -0.653 RESID 74 (D): CA 53.782 53.782 53.418 0.364 RESID 74 (D): CB 42.226 42.226 43.287 -1.061 RESID 74 (D): H 8.118 8.118 8.445 -0.327 RESID 75 (T): N 114.040 114.040 118.208 -4.168 RESID 75 (T): HA 4.825 4.825 4.604 0.221 RESID 75 (T): CA 59.764 59.764 60.736 -0.972 RESID 75 (T): CB 71.822 71.822 70.358 1.464 RESID 75 (T): H 8.584 8.584 8.681 -0.097 RESID 76 (S): N 115.619 115.619 119.145 -3.526 RESID 76 (S): HA 4.285 4.285 4.323 -0.038 RESID 76 (S): CA 60.943 60.943 60.842 0.101 RESID 76 (S): CB 62.652 62.652 62.628 0.024 RESID 76 (S): H 10.293 10.293 8.845 1.448 RESID 77 (G): N 111.069 111.069 110.365 0.704 RESID 77 (G): CA 47.014 47.014 47.175 -0.161 RESID 77 (G): H 8.437 8.437 7.952 0.485 RESID 78 (K): N 120.110 120.110 122.193 -2.083 RESID 78 (K): HA 4.084 4.084 4.105 -0.021 RESID 78 (K): CA 57.171 57.171 57.703 -0.532 RESID 78 (K): CB 32.535 32.535 32.771 -0.236 RESID 78 (K): H 8.821 8.821 8.101 0.720 RESID 79 (G): N 105.830 105.830 105.844 -0.014 RESID 79 (G): CA 44.618 44.618 44.170 0.448 RESID 79 (G): H 7.314 7.314 8.586 -1.272 RESID 80 (Y): HA 4.088 4.088 4.092 -0.004 RESID 80 (Y): CA 62.555 62.555 61.957 0.598 RESID 80 (Y): CB 38.501 38.501 38.248 0.252 RESID 80 (Y): H 8.804 8.804 8.896 -0.092 RESID 81 (I): N 117.442 117.442 117.529 -0.087 RESID 81 (I): HA 3.616 3.616 3.485 0.131 RESID 81 (I): CA 62.719 62.719 64.989 -2.270 RESID 81 (I): CB 36.908 36.908 37.357 -0.449 RESID 81 (I): H 8.205 8.205 8.194 0.011 RESID 82 (E): N 121.402 121.402 119.301 2.101 RESID 82 (E): HA 3.909 3.909 3.875 0.034 RESID 82 (E): CA 60.528 60.528 59.718 0.811 RESID 82 (E): CB 28.496 28.496 28.886 -0.390 RESID 82 (E): H 8.804 8.804 8.146 0.658 RESID 83 (D): N 120.627 120.627 120.836 -0.209 RESID 83 (D): HA 4.425 4.425 4.391 0.034 RESID 83 (D): CA 57.025 57.025 56.950 0.076 RESID 83 (D): CB 39.565 39.565 41.124 -1.559 RESID 83 (D): H 8.672 8.672 8.256 0.416 RESID 84 (L): N 122.103 122.103 121.189 0.914 RESID 84 (L): HA 3.726 3.726 3.864 -0.138 RESID 84 (L): CA 58.644 58.644 57.911 0.733 RESID 84 (L): CB 41.418 41.418 40.898 0.520 RESID 84 (L): H 8.355 8.355 8.002 0.353 RESID 85 (N): N 116.365 116.365 117.058 -0.693 RESID 85 (N): HA 4.441 4.441 4.285 0.156 RESID 85 (N): CA 55.933 55.933 56.916 -0.983 RESID 85 (N): CB 38.236 38.236 38.319 -0.083 RESID 85 (N): H 8.225 8.225 8.536 -0.311 RESID 86 (E): N 118.561 118.561 121.507 -2.946 RESID 86 (E): HA 4.211 4.211 3.963 0.248 RESID 86 (E): CA 58.403 58.403 59.531 -1.128 RESID 86 (E): CB 30.150 30.150 29.712 0.438 RESID 86 (E): H 7.788 7.788 8.105 -0.317 RESID 87 (C): N 115.977 115.977 117.648 -1.671 RESID 87 (C): HA 4.534 4.534 4.192 0.342 RESID 87 (C): CA 60.840 60.840 64.828 -3.988 RESID 87 (C): CB 29.156 29.156 27.974 1.182 RESID 87 (C): H 7.906 7.906 8.544 -0.638 RESID 88 (I): N 117.140 117.140 116.979 0.161 RESID 88 (I): HA 3.651 3.651 4.374 -0.723 RESID 88 (I): CA 65.618 65.618 64.225 1.393 RESID 88 (I): CB 38.409 38.409 37.188 1.221 RESID 88 (I): H 7.439 7.439 8.351 -0.912 RESID 89 (G): N 103.966 103.966 108.584 -4.618 RESID 89 (G): CA 45.438 45.438 46.648 -1.210 RESID 89 (G): H 8.076 8.076 7.828 0.248 RESID 90 (Y): N 117.134 117.134 117.577 -0.443 RESID 90 (Y): HA 3.754 3.754 4.325 -0.571 RESID 90 (Y): CA 58.747 58.747 58.736 0.011 RESID 90 (Y): CB 36.461 36.461 38.267 -1.806 RESID 90 (Y): H 7.435 7.435 7.339 0.096 RESID 91 (F): N 117.317 117.317 116.678 0.639 RESID 91 (F): HA 4.509 4.509 4.489 0.020 RESID 91 (F): CA 56.909 56.909 57.656 -0.747 RESID 91 (F): CB 42.589 42.589 40.787 1.802 RESID 91 (F): H 7.426 7.426 7.376 0.050 RESID 92 (S): HA 4.602 4.602 4.581 0.021 RESID 92 (S): H 8.646 8.646 8.536 0.110 RESID 93 (E): N 121.680 121.680 120.393 1.287 RESID 93 (E): HA 4.887 4.887 4.695 0.192 RESID 93 (E): CA 53.750 53.750 52.739 1.011 RESID 93 (E): CB 31.179 31.179 31.205 -0.026 RESID 93 (E): H 8.049 8.049 7.861 0.188 RESID 94 (P): HA 4.845 4.845 4.623 0.222 RESID 94 (P): CA 64.039 64.039 62.987 1.052 RESID 94 (P): CB 31.436 31.436 32.505 -1.069 RESID 95 (F): N 121.556 121.556 117.058 4.498 RESID 95 (F): HA 5.059 5.059 5.056 0.003 RESID 95 (F): CA 54.374 54.374 55.444 -1.070 RESID 95 (F): CB 42.574 42.574 41.496 1.078 RESID 95 (F): H 8.671 8.671 8.097 0.574 RESID 96 (L): N 121.432 121.432 121.443 -0.011 RESID 96 (L): HA 4.588 4.588 4.837 -0.249 RESID 96 (L): CA 53.868 53.868 53.566 0.302 RESID 96 (L): CB 44.598 44.598 44.213 0.385 RESID 96 (L): H 8.198 8.198 9.030 -0.832 RESID 97 (V): N 126.078 126.078 125.347 0.731 RESID 97 (V): HA 5.086 5.086 4.650 0.436 RESID 97 (V): CA 61.380 61.380 61.398 -0.018 RESID 97 (V): CB 33.388 33.388 33.080 0.308 RESID 97 (V): H 9.421 9.421 9.101 0.320 RESID 98 (V): N 123.693 123.693 120.420 3.273 RESID 98 (V): HA 4.919 4.919 4.719 0.200 RESID 98 (V): CA 59.293 59.293 59.350 -0.057 RESID 98 (V): CB 35.492 35.492 35.119 0.373 RESID 98 (V): H 9.114 9.114 8.465 0.649 RESID 99 (S): N 118.500 118.500 115.662 2.838 RESID 99 (S): HA 4.687 4.687 4.862 -0.174 RESID 99 (S): CA 58.438 58.438 56.971 1.467 RESID 99 (S): CB 63.916 63.916 64.690 -0.774 RESID 99 (S): H 7.687 7.687 8.748 -1.061 RESID 100 (S): N 111.974 111.974 118.782 -6.808 RESID 100 (S): HA 4.049 4.049 4.503 -0.454 RESID 100 (S): CA 58.854 58.854 59.441 -0.588 RESID 100 (S): CB 64.005 64.005 63.556 0.449 RESID 100 (S): H 7.671 7.671 9.102 -1.431 RESID 101 (D): N 115.977 115.977 118.474 -2.497 RESID 101 (D): HA 4.604 4.604 4.737 -0.133 RESID 101 (D): CA 51.985 51.985 52.379 -0.394 RESID 101 (D): CB 40.731 40.731 41.118 -0.387 RESID 101 (D): H 7.666 7.666 7.714 -0.048 RESID 102 (L): N 117.011 117.011 120.625 -3.614 RESID 102 (L): HA 4.529 4.529 4.512 0.017 RESID 102 (L): CA 54.199 54.199 54.577 -0.378 RESID 102 (L): CB 44.314 44.314 43.085 1.229 RESID 102 (L): H 6.296 6.296 7.197 -0.901 RESID 103 (I): HA 4.290 4.290 4.091 0.199 RESID 103 (I): H 8.495 8.495 8.148 0.347 RESID 104 (N): HA 4.712 4.712 4.525 0.187 RESID 104 (N): CA 53.430 53.430 53.989 -0.559 RESID 104 (N): CB 38.660 38.660 37.706 0.954 RESID 104 (N): H 8.043 8.043 8.609 -0.566 RESID 105 (L): HA 5.089 5.089 4.253 0.836 RESID 105 (L): CA 53.310 53.310 55.467 -2.157 RESID 105 (L): CB 46.215 46.215 41.316 4.899 RESID 105 (L): H 8.469 8.469 7.909 0.560 RESID 106 (K): HA 4.286 4.286 4.173 0.113 RESID 106 (K): CA 56.840 56.840 57.835 -0.995 RESID 106 (K): CB 32.830 32.830 31.732 1.098 RESID 106 (K): H 9.287 9.287 7.794 1.493 RESID 107 (S): N 118.638 118.638 116.471 2.167 RESID 107 (S): HA 3.986 3.986 4.089 -0.103 RESID 107 (S): CA 58.570 58.570 61.944 -3.374 RESID 107 (S): H 8.600 8.600 7.894 0.706 RESID 108 (K): N 118.990 118.990 119.344 -0.354 RESID 108 (K): HA 3.960 3.960 4.232 -0.272 RESID 108 (K): CA 59.433 59.433 58.772 0.661 RESID 108 (K): CB 31.959 31.959 31.945 0.014 RESID 108 (K): H 6.275 6.275 7.891 -1.616 RESID 109 (I): N 118.431 118.431 121.334 -2.903 RESID 109 (I): HA 3.862 3.862 3.846 0.016 RESID 109 (I): CA 62.903 62.903 62.850 0.053 RESID 109 (I): CB 37.931 37.931 36.838 1.093 RESID 109 (I): H 6.857 6.857 7.601 -0.744 RESID 110 (I): N 119.852 119.852 120.488 -0.636 RESID 110 (I): HA 3.385 3.385 3.469 -0.084 RESID 110 (I): CA 64.875 64.875 66.277 -1.402 RESID 110 (I): CB 37.204 37.204 37.409 -0.205 RESID 110 (I): H 7.420 7.420 8.440 -1.020 RESID 111 (N): N 117.216 117.216 118.227 -1.011 RESID 111 (N): HA 4.191 4.191 4.477 -0.286 RESID 111 (N): CA 55.677 55.677 56.596 -0.919 RESID 111 (N): CB 36.734 36.734 38.209 -1.475 RESID 111 (N): H 8.428 8.428 7.804 0.624 RESID 112 (S): N 114.401 114.401 117.216 -2.815 RESID 112 (S): HA 4.319 4.319 4.280 0.039 RESID 112 (S): CA 61.571 61.571 62.227 -0.657 RESID 112 (S): CB 62.604 62.604 62.953 -0.349 RESID 112 (S): H 7.696 7.696 8.133 -0.437 RESID 113 (I): N 125.705 125.705 122.516 3.189 RESID 113 (I): HA 3.560 3.560 3.908 -0.348 RESID 113 (I): CA 65.327 65.327 63.660 1.667 RESID 113 (I): CB 38.280 38.280 36.757 1.523 RESID 113 (I): H 7.871 7.871 8.494 -0.623 RESID 114 (V): N 119.594 119.594 121.602 -2.008 RESID 114 (V): HA 3.245 3.245 3.879 -0.634 RESID 114 (V): CA 67.082 67.082 67.721 -0.639 RESID 114 (V): CB 32.242 32.242 31.445 0.797 RESID 114 (V): H 7.965 7.965 7.891 0.074 RESID 115 (D): N 115.590 115.590 120.552 -4.962 RESID 115 (D): HA 4.492 4.492 4.388 0.104 RESID 115 (D): CA 56.956 56.956 57.922 -0.966 RESID 115 (D): CB 39.678 39.678 40.736 -1.058 RESID 115 (D): H 8.170 8.170 8.286 -0.116 RESID 116 (Y): N 122.848 122.848 121.751 1.097 RESID 116 (Y): HA 4.138 4.138 4.167 -0.029 RESID 116 (Y): CA 61.345 61.345 61.975 -0.630 RESID 116 (Y): CB 38.351 38.351 38.765 -0.414 RESID 116 (Y): H 8.421 8.421 8.360 0.061 RESID 117 (F): N 118.351 118.351 120.545 -2.194 RESID 117 (F): HA 3.801 3.801 4.014 -0.213 RESID 117 (F): CA 62.315 62.315 61.903 0.412 RESID 117 (F): CB 38.226 38.226 38.986 -0.760 RESID 117 (F): H 8.552 8.552 8.994 -0.442 RESID 118 (Y): N 114.815 114.815 117.199 -2.384 RESID 118 (Y): HA 4.041 4.041 3.864 0.177 RESID 118 (Y): CA 61.353 61.353 62.146 -0.793 RESID 118 (Y): CB 36.770 36.770 37.831 -1.062 RESID 118 (Y): H 7.819 7.819 9.034 -1.215 RESID 119 (C): N 120.627 120.627 119.639 0.988 RESID 119 (C): HA 4.094 4.094 4.041 0.053 RESID 119 (C): CA 62.453 62.453 62.186 0.267 RESID 119 (C): CB 25.998 25.998 26.474 -0.476 RESID 119 (C): H 8.122 8.122 8.069 0.053 RESID 120 (I): N 119.206 119.206 120.352 -1.146 RESID 120 (I): HA 3.726 3.726 3.422 0.304 RESID 120 (I): CA 63.327 63.327 65.227 -1.900 RESID 120 (I): CB 36.492 36.492 37.250 -0.758 RESID 120 (I): H 8.171 8.171 7.880 0.291 RESID 121 (K): N 121.531 121.531 120.058 1.473 RESID 121 (K): HA 3.726 3.726 4.027 -0.301 RESID 121 (K): CA 56.852 56.852 58.492 -1.640 RESID 121 (K): CB 31.927 31.927 31.397 0.530 RESID 121 (K): H 7.938 7.938 7.864 0.074 RESID 122 (A): N 117.855 117.855 121.153 -3.298 RESID 122 (A): HA 4.048 4.048 4.088 -0.040 RESID 122 (A): CA 53.574 53.574 54.803 -1.229 RESID 122 (A): CB 18.026 18.026 18.535 -0.509 RESID 122 (A): H 7.170 7.170 7.962 -0.792 RESID 123 (K): N 116.107 116.107 116.576 -0.469 RESID 123 (K): HA 4.231 4.231 4.279 -0.048 RESID 123 (K): CA 57.413 57.413 57.504 -0.091 RESID 123 (K): CB 33.662 33.662 33.683 -0.021 RESID 123 (K): H 7.107 7.107 7.682 -0.575 RESID 124 (T): N 113.283 113.283 116.857 -3.574 RESID 124 (T): HA 4.622 4.622 4.811 -0.189 RESID 124 (T): CA 57.443 57.443 59.653 -2.210 RESID 124 (T): CB 69.312 69.312 70.286 -0.974 RESID 124 (T): H 8.475 8.475 8.038 0.437 RESID 125 (P): HA 4.612 4.612 4.406 0.206 RESID 125 (P): CA 64.175 64.175 64.176 -0.001 RESID 125 (P): CB 31.958 31.958 32.105 -0.147 RESID 126 (D): N 115.073 115.073 118.168 -3.095 RESID 126 (D): HA 4.401 4.401 4.406 -0.005 RESID 126 (D): CA 53.385 53.385 56.381 -2.996 RESID 126 (D): CB 39.485 39.485 40.347 -0.862 RESID 126 (D): H 8.228 8.228 8.265 -0.037 RESID 127 (V): N 120.369 120.369 120.554 -0.185 RESID 127 (V): HA 3.456 3.456 3.801 -0.345 RESID 127 (V): CA 64.922 64.922 63.205 1.717 RESID 127 (V): CB 31.670 31.670 32.313 -0.643 RESID 127 (V): H 7.533 7.533 7.183 0.350 RESID 128 (E): N 124.563 124.563 127.073 -2.510 RESID 128 (E): HA 4.396 4.396 4.626 -0.230 RESID 128 (E): CA 55.677 55.677 55.482 0.195 RESID 128 (E): CB 33.491 33.491 31.197 2.294 RESID 128 (E): H 8.394 8.394 8.535 -0.141 RESID 129 (A): N 120.240 120.240 119.747 0.493 RESID 129 (A): HA 4.746 4.746 4.812 -0.066 RESID 129 (A): CA 50.489 50.489 51.377 -0.888 RESID 129 (A): CB 22.559 22.559 22.441 0.118 RESID 129 (A): H 8.072 8.072 7.920 0.152 RESID 130 (L): N 121.224 121.224 120.957 0.267 RESID 130 (L): HA 5.239 5.239 5.109 0.130 RESID 130 (L): CA 52.689 52.689 54.030 -1.341 RESID 130 (L): CB 49.147 49.147 46.894 2.253 RESID 130 (L): H 9.174 9.174 8.709 0.465 RESID 131 (A): N 130.500 130.500 128.035 2.465 RESID 131 (A): HA 4.968 4.968 4.768 0.200 RESID 131 (A): CA 50.489 50.489 50.606 -0.117 RESID 131 (A): CB 20.076 20.076 22.600 -2.524 RESID 131 (A): H 9.010 9.010 9.301 -0.291 RESID 132 (V): N 122.575 122.575 123.995 -1.420 RESID 132 (V): HA 4.719 4.719 5.115 -0.396 RESID 132 (V): CA 61.996 61.996 61.676 0.320 RESID 132 (V): CB 31.226 31.226 33.049 -1.823 RESID 132 (V): H 7.451 7.451 8.410 -0.959 RESID 133 (M): N 127.214 127.214 124.802 2.412 RESID 133 (M): HA 5.283 5.283 5.183 0.100 RESID 133 (M): CA 53.187 53.187 54.518 -1.331 RESID 133 (M): CB 37.536 37.536 37.140 0.396 RESID 133 (M): H 9.226 9.226 8.969 0.257 RESID 134 (I): N 119.296 119.296 113.267 6.029 RESID 134 (I): HA 5.301 5.301 4.841 0.460 RESID 134 (I): CA 57.053 57.053 57.582 -0.529 RESID 134 (I): CB 41.972 41.972 40.722 1.250 RESID 134 (I): H 9.242 9.242 7.982 1.260 RESID 135 (P): HA 4.615 4.615 4.557 0.058 RESID 135 (P): CA 63.400 63.400 62.803 0.597 RESID 135 (P): CB 32.401 32.401 32.638 -0.237 RESID 136 (K): N 123.856 123.856 123.927 -0.071 RESID 136 (K): HA 3.872 3.872 3.984 -0.112 RESID 136 (K): CA 59.501 59.501 58.758 0.743 RESID 136 (K): CB 32.343 32.343 31.633 0.710 RESID 136 (K): H 8.483 8.483 8.675 -0.192 RESID 137 (E): N 116.091 116.091 118.122 -2.031 RESID 137 (E): HA 4.091 4.091 4.158 -0.067 RESID 137 (E): CA 58.346 58.346 58.385 -0.039 RESID 137 (E): CB 28.428 28.428 29.525 -1.097 RESID 137 (E): H 9.133 9.133 8.303 0.830 RESID 138 (K): N 116.786 116.786 115.757 1.029 RESID 138 (K): HA 4.228 4.228 4.334 -0.106 RESID 138 (K): CA 54.977 54.977 56.285 -1.308 RESID 138 (K): CB 32.702 32.702 33.531 -0.829 RESID 138 (K): H 7.774 7.774 7.586 0.188 RESID 139 (Y): N 122.480 122.480 123.658 -1.178 RESID 139 (Y): HA 4.613 4.613 4.346 0.267 RESID 139 (Y): CA 55.646 55.646 57.362 -1.716 RESID 139 (Y): CB 40.911 40.911 38.806 2.105 RESID 139 (Y): H 7.655 7.655 7.494 0.161 RESID 140 (P): HA 4.251 4.251 4.268 -0.017 RESID 140 (P): CA 63.487 63.487 64.448 -0.961 RESID 140 (P): CB 31.343 31.343 32.022 -0.679 RESID 141 (N): N 116.401 116.401 114.388 2.013 RESID 141 (N): HA 4.789 4.789 5.019 -0.231 RESID 141 (N): CA 51.804 51.804 50.824 0.980 RESID 141 (N): CB 38.580 38.580 40.245 -1.665 RESID 141 (N): H 7.696 7.696 7.900 -0.204 RESID 142 (P): HA 4.425 4.425 5.140 -0.715 RESID 142 (P): CA 63.300 63.300 62.611 0.689 RESID 142 (P): CB 31.635 31.635 33.144 -1.509 RESID 143 (S): H 8.316 8.316 8.516 -0.200 RESID 145 (D): HA 4.620 4.620 4.677 -0.057 RESID 145 (D): CA 54.520 54.520 54.332 0.188 RESID 145 (D): CB 40.700 40.700 40.406 0.294 RESID 145 (D): H 8.356 8.356 8.628 -0.272 RESID 146 (F): HA 4.624 4.624 4.693 -0.069 RESID 146 (F): CA 58.250 58.250 58.354 -0.104 RESID 146 (F): H 8.446 8.446 7.637 0.809 RESID 147 (N): HA 4.710 4.710 4.738 -0.028 RESID 147 (N): CA 53.430 53.430 52.843 0.587 RESID 147 (N): CB 38.660 38.660 38.049 0.611 RESID 147 (N): H 8.396 8.396 8.002 0.394 RESID 148 (G): CA 45.355 45.355 45.470 -0.115 RESID 148 (G): H 9.112 9.112 8.120 0.992 RESID 149 (L): N 121.919 121.919 123.067 -1.148 RESID 149 (L): HA 4.948 4.948 4.524 0.424 RESID 149 (L): CA 53.188 53.188 53.979 -0.791 RESID 149 (L): CB 45.563 45.563 43.811 1.752 RESID 149 (L): H 7.665 7.665 8.082 -0.417 RESID 150 (V): N 121.919 121.919 119.447 2.472 RESID 150 (V): HA 4.591 4.591 4.514 0.077 RESID 150 (V): CA 58.216 58.216 58.227 -0.011 RESID 150 (V): CB 34.491 34.491 32.273 2.218 RESID 150 (V): H 9.516 9.516 8.460 1.056 RESID 151 (P): HA 4.769 4.769 4.694 0.075 RESID 151 (P): CA 63.308 63.308 62.475 0.833 RESID 151 (P): CB 31.701 31.701 32.563 -0.862 RESID 152 (A): N 123.469 123.469 124.027 -0.558 RESID 152 (A): HA 4.302 4.302 4.606 -0.304 RESID 152 (A): CA 52.261 52.261 52.083 0.178 RESID 152 (A): CB 20.082 20.082 20.632 -0.550 RESID 152 (A): H 8.450 8.450 8.558 -0.108 RESID 153 (G): N 102.053 102.053 106.786 -4.733 RESID 153 (G): CA 45.349 45.349 45.532 -0.183 RESID 153 (G): H 8.112 8.112 7.628 0.484 RESID 154 (I): N 116.269 116.269 116.450 -0.181 RESID 154 (I): HA 4.979 4.979 4.707 0.272 RESID 154 (I): CA 59.505 59.505 59.227 0.278 RESID 154 (I): CB 41.582 41.582 41.635 -0.053 RESID 154 (I): H 6.960 6.960 7.940 -0.980 RESID 155 (N): N 122.369 122.369 119.184 3.185 RESID 155 (N): HA 5.460 5.460 5.281 0.179 RESID 155 (N): CA 51.908 51.908 51.471 0.437 RESID 155 (N): CB 42.687 42.687 42.662 0.025 RESID 155 (N): H 8.647 8.647 8.756 -0.109 RESID 156 (V): N 121.209 121.209 121.495 -0.286 RESID 156 (V): HA 4.619 4.619 4.444 0.175 RESID 156 (V): CA 61.320 61.320 60.814 0.506 RESID 156 (V): CB 32.484 32.484 33.913 -1.429 RESID 156 (V): H 9.138 9.138 8.806 0.332 RESID 157 (V): N 123.122 123.122 121.787 1.335 RESID 157 (V): HA 4.352 4.352 4.553 -0.201 RESID 157 (V): CA 59.461 59.461 59.144 0.317 RESID 157 (V): CB 34.948 34.948 34.937 0.011 RESID 157 (V): H 8.307 8.307 8.400 -0.093 RESID 158 (S): N 117.209 117.209 116.740 0.469 RESID 158 (S): HA 4.634 4.634 4.932 -0.298 RESID 158 (S): CA 58.404 58.404 54.031 4.373 RESID 158 (S): CB 62.493 62.493 64.624 -2.131 RESID 158 (S): H 8.989 8.989 8.214 0.775 RESID 159 (P): HA 4.665 4.665 4.573 0.092 RESID 159 (P): CA 61.827 61.827 63.181 -1.354 RESID 159 (P): CB 27.797 27.797 30.631 -2.834 RESID 160 (K): N 123.495 123.495 121.412 2.083 RESID 160 (K): HA 4.381 4.381 4.563 -0.182 RESID 160 (K): CA 54.045 54.045 53.648 0.397 RESID 160 (K): CB 34.517 34.517 35.808 -1.291 RESID 160 (K): H 8.182 8.182 8.090 0.092 RESID 161 (H): HA 4.574 4.574 4.708 -0.134 RESID 161 (H): CA 55.931 55.931 55.208 0.723 RESID 161 (H): CB 30.982 30.982 30.593 0.390 RESID 161 (H): H 8.276 8.276 8.395 -0.119 RESID 162 (G): CA 45.330 45.330 44.827 0.503 RESID 162 (G): H 8.366 8.366 8.415 -0.049 RESID 163 (Y): HA 4.166 4.166 4.725 -0.559 RESID 163 (Y): CA 59.090 59.090 57.270 1.820 RESID 163 (Y): CB 38.282 38.282 39.928 -1.646 RESID 163 (Y): H 8.396 8.396 8.481 -0.085 RESID 164 (Q): N 125.333 125.333 121.201 4.132 RESID 164 (Q): HA 4.390 4.390 4.548 -0.158 RESID 164 (Q): CA 53.771 53.771 54.313 -0.542 RESID 164 (Q): CB 30.506 30.506 31.205 -0.699 RESID 164 (Q): H 7.442 7.442 8.439 -0.997 RESID 165 (K): N 124.316 124.316 121.348 2.968 RESID 165 (K): HA 4.068 4.068 4.122 -0.054 RESID 165 (K): CA 57.149 57.149 57.497 -0.348 RESID 165 (K): CB 31.809 31.809 33.118 -1.310 RESID 165 (K): H 8.743 8.743 8.756 -0.013 RESID 166 (E): N 130.650 130.650 127.007 3.643 RESID 166 (E): HA 4.984 4.984 4.749 0.235 RESID 166 (E): CA 54.657 54.657 54.741 -0.084 RESID 166 (E): CB 33.976 33.976 32.453 1.523 RESID 166 (E): H 8.373 8.373 8.588 -0.215 RESID 167 (E): N 125.631 125.631 125.740 -0.109 RESID 167 (E): HA 4.721 4.721 4.616 0.105 RESID 167 (E): CA 54.138 54.138 54.233 -0.095 RESID 167 (E): CB 32.866 32.866 32.463 0.403 RESID 167 (E): H 8.147 8.147 8.874 -0.727 RESID 168 (I): N 119.469 119.469 121.109 -1.640 RESID 168 (I): HA 5.014 5.014 4.839 0.175 RESID 168 (I): CA 59.756 59.756 59.721 0.035 RESID 168 (I): CB 40.697 40.697 38.940 1.757 RESID 168 (I): H 8.701 8.701 8.489 0.212 RESID 169 (M): N 126.600 126.600 128.110 -1.510 RESID 169 (M): HA 4.477 4.477 4.852 -0.375 RESID 169 (M): CA 53.990 53.990 54.427 -0.437 RESID 169 (M): CB 35.624 35.624 36.355 -0.731 RESID 169 (M): H 8.572 8.572 9.022 -0.450 RESID 170 (V): N 127.817 127.817 125.851 1.966 RESID 170 (V): HA 4.669 4.669 5.284 -0.615 RESID 170 (V): CA 61.385 61.385 60.303 1.082 RESID 170 (V): CB 32.155 32.155 32.608 -0.454 RESID 170 (V): H 8.467 8.467 8.349 0.118 RESID 171 (I): N 123.817 123.817 123.256 0.561 RESID 171 (I): HA 4.530 4.530 4.661 -0.131 RESID 171 (I): CA 59.261 59.261 58.982 0.279 RESID 171 (I): CB 40.834 40.834 40.672 0.162 RESID 171 (I): H 8.670 8.670 8.141 0.529 RESID 172 (D): N 121.727 121.727 118.473 3.254 RESID 172 (D): HA 4.706 4.706 4.688 0.018 RESID 172 (D): CA 52.445 52.445 53.183 -0.738 RESID 172 (D): CB 40.420 40.420 41.535 -1.115 RESID 172 (D): H 8.338 8.338 8.533 -0.195 RESID 173 (E): N 117.527 117.527 119.279 -1.752 RESID 173 (E): HA 4.426 4.426 4.453 -0.027 RESID 173 (E): CA 54.088 54.088 55.254 -1.166 RESID 173 (E): CB 33.002 33.002 30.873 2.129 RESID 173 (E): H 7.064 7.064 7.961 -0.897 RESID 174 (L): N 120.885 120.885 124.202 -3.317 RESID 174 (L): HA 4.222 4.222 4.352 -0.130 RESID 174 (L): CA 54.938 54.938 54.199 0.739 RESID 174 (L): CB 41.212 41.212 42.787 -1.575 RESID 174 (L): H 8.381 8.381 8.382 -0.001 RESID 175 (I): N 126.439 126.439 118.014 8.425 RESID 175 (I): HA 4.455 4.455 4.264 0.191 RESID 175 (I): CA 60.295 60.295 59.911 0.383 RESID 175 (I): CB 40.030 40.030 40.539 -0.509 RESID 175 (I): H 6.744 6.744 7.818 -1.074 RESID 176 (F): HA 4.624 4.624 4.662 -0.038 RESID 176 (F): CA 58.250 58.250 57.281 0.969 RESID 176 (F): H 8.446 8.446 8.447 -0.001 RESID 177 (N): HA 4.710 4.710 5.108 -0.398 RESID 177 (N): CA 53.430 53.430 51.733 1.697 RESID 177 (N): CB 38.660 38.660 39.479 -0.819 RESID 177 (N): H 8.396 8.396 8.891 -0.495 RESID 178 (I): HA 3.921 3.921 3.868 0.053 RESID 178 (I): H 8.286 8.286 7.928 0.358 RESID 179 (N): HA 4.826 4.826 4.459 0.367 RESID 179 (N): CA 53.430 53.430 55.960 -2.530 RESID 179 (N): CB 41.458 41.458 39.806 1.652 RESID 179 (N): H 8.552 8.552 8.492 0.060 RESID 180 (T): N 109.911 109.911 112.622 -2.711 RESID 180 (T): HA 4.763 4.763 4.585 0.178 RESID 180 (T): CA 59.450 59.450 60.312 -0.862 RESID 180 (T): CB 73.234 73.234 70.718 2.516 RESID 180 (T): H 8.459 8.459 8.071 0.388 RESID 181 (K): N 126.333 126.333 122.772 3.561 RESID 181 (K): HA 3.870 3.870 4.030 -0.160 RESID 181 (K): CA 59.578 59.578 60.202 -0.624 RESID 181 (K): CB 32.397 32.397 32.022 0.375 RESID 181 (K): H 9.532 9.532 8.719 0.813 RESID 182 (D): HA 4.624 4.624 4.338 0.286 RESID 182 (D): CA 57.144 57.144 57.765 -0.621 RESID 182 (D): CB 41.776 41.776 40.344 1.432 RESID 182 (D): H 8.445 8.445 8.286 0.159 RESID 183 (D): N 121.015 121.015 120.341 0.674 RESID 183 (D): HA 4.549 4.549 4.409 0.140 RESID 183 (D): CA 56.970 56.970 56.752 0.218 RESID 183 (D): CB 41.745 41.745 40.598 1.147 RESID 183 (D): H 7.791 7.791 7.497 0.294 RESID 184 (L): N 119.693 119.693 121.848 -2.155 RESID 184 (L): HA 3.958 3.958 4.003 -0.045 RESID 184 (L): CA 57.895 57.895 58.121 -0.226 RESID 184 (L): CB 41.418 41.418 41.992 -0.574 RESID 184 (L): H 7.540 7.540 8.035 -0.495 RESID 185 (K): N 118.302 118.302 119.059 -0.757 RESID 185 (K): HA 4.095 4.095 4.018 0.077 RESID 185 (K): CA 58.644 58.644 59.927 -1.283 RESID 185 (K): CB 31.609 31.609 32.418 -0.809 RESID 185 (K): H 7.488 7.488 8.205 -0.717 RESID 186 (L): N 120.756 120.756 119.952 0.804 RESID 186 (L): HA 4.065 4.065 3.915 0.150 RESID 186 (L): CA 57.496 57.496 57.789 -0.293 RESID 186 (L): CB 41.197 41.197 41.680 -0.483 RESID 186 (L): H 7.462 7.462 7.784 -0.322 RESID 187 (A): N 119.852 119.852 120.359 -0.507 RESID 187 (A): HA 3.778 3.778 3.754 0.024 RESID 187 (A): CA 54.941 54.941 55.169 -0.228 RESID 187 (A): CB 19.228 19.228 18.121 1.107 RESID 187 (A): H 8.406 8.406 8.314 0.092 RESID 188 (E): N 115.977 115.977 118.615 -2.638 RESID 188 (E): HA 3.721 3.721 3.966 -0.245 RESID 188 (E): CA 59.852 59.852 58.935 0.917 RESID 188 (E): CB 29.545 29.545 29.198 0.346 RESID 188 (E): H 7.961 7.961 8.118 -0.157 RESID 189 (M): N 116.365 116.365 119.574 -3.209 RESID 189 (M): HA 4.070 4.070 4.094 -0.024 RESID 189 (M): CA 58.132 58.132 59.350 -1.218 RESID 189 (M): CB 32.095 32.095 32.721 -0.626 RESID 189 (M): H 7.425 7.425 8.131 -0.706 RESID 190 (L): N 119.569 119.569 120.192 -0.623 RESID 190 (L): HA 3.976 3.976 3.914 0.062 RESID 190 (L): CA 57.053 57.053 57.817 -0.764 RESID 190 (L): CB 42.070 42.070 41.134 0.936 RESID 190 (L): H 7.997 7.997 7.948 0.049 RESID 191 (L): N 119.445 119.445 119.059 0.386 RESID 191 (L): HA 4.097 4.097 3.822 0.275 RESID 191 (L): CA 56.930 56.930 57.973 -1.043 RESID 191 (L): CB 41.898 41.898 41.332 0.566 RESID 191 (L): H 8.042 8.042 7.960 0.082 RESID 192 (K): N 118.873 118.873 119.726 -0.853 RESID 192 (K): HA 4.211 4.211 3.989 0.222 RESID 192 (K): CA 58.631 58.631 59.327 -0.696 RESID 192 (K): CB 32.149 32.149 32.309 -0.160 RESID 192 (K): H 7.810 7.810 8.100 -0.290 RESID 193 (K): HA 4.191 4.191 4.076 0.115 RESID 193 (K): CA 57.242 57.242 59.144 -1.902 RESID 193 (K): CB 32.283 32.283 32.869 -0.586 RESID 193 (K): H 8.189 8.189 8.077 0.112 RESID 194 (D): N 119.336 119.336 119.286 0.050 RESID 194 (D): HA 4.647 4.647 4.498 0.149 RESID 194 (D): CA 54.426 54.426 56.191 -1.764 RESID 194 (D): CB 41.215 41.215 41.034 0.181 RESID 194 (D): H 7.893 7.893 8.288 -0.395 RESID 195 (G): N 108.357 108.357 107.034 1.323 RESID 195 (G): CA 45.373 45.373 44.351 1.022 RESID 195 (G): H 8.015 8.015 7.741 0.274 N HA C CA CB H RESID 3 (A): -4.179 1.043 ----- -0.752 3.019 -0.331 RESID 4 (L): -2.842 -0.121 ----- -0.515 1.257 0.662 RESID 5 (I): -2.760 0.445 ----- -1.066 -1.310 0.122 RESID 6 (M): -1.902 -0.341 ----- -0.448 -0.638 0.364 RESID 7 (A): 2.443 -0.167 ----- 0.135 -0.830 -0.180 RESID 8 (G): -6.700 ----- ----- -0.185 ----- 0.093 RESID 20 (P): ----- -0.096 ----- 0.282 -0.055 ----- RESID 21 (L): -7.555 -0.049 ----- -1.139 -0.484 -0.265 RESID 22 (I): 0.333 -0.345 ----- 0.820 0.050 -0.143 RESID 23 (K): -3.669 -0.241 ----- 0.406 -0.523 -0.395 RESID 24 (L): -1.222 -0.062 ----- -0.367 1.348 0.580 RESID 25 (C): ----- -0.083 ----- -0.085 -0.813 -1.006 RESID 26 (G): ----- ----- ----- 0.399 ----- 0.573 RESID 27 (R): -2.333 0.476 ----- -1.270 1.162 -0.295 RESID 28 (C): 4.330 -0.091 ----- -0.703 -1.051 -0.221 RESID 29 (L): 1.381 0.045 ----- 0.288 -0.741 0.299 RESID 30 (I): -6.259 0.517 ----- -1.035 0.714 0.700 RESID 31 (D): 2.044 -0.220 ----- -0.052 -0.730 -0.472 RESID 32 (Y): -2.816 -0.143 ----- 0.063 -1.425 -0.360 RESID 33 (V): 0.822 0.279 ----- -2.206 1.471 -0.337 RESID 34 (V): -2.168 -0.441 ----- 0.724 1.282 -0.159 RESID 35 (S): -5.410 -0.073 ----- 0.004 -0.251 -0.745 RESID 36 (P): ----- -0.092 ----- -0.083 -1.235 ----- RESID 37 (L): -1.205 -0.208 ----- 0.152 0.044 -0.617 RESID 38 (L): 2.600 -0.035 ----- -0.622 0.023 -0.252 RESID 39 (K): 0.330 0.203 ----- -1.190 0.011 -0.700 RESID 40 (S): 0.356 0.217 ----- 0.676 0.816 -0.134 RESID 41 (K): -4.562 0.277 ----- -1.891 -0.618 0.537 RESID 42 (V): 6.077 0.124 ----- -0.430 -0.393 0.508 RESID 43 (N): 0.384 0.238 ----- -0.387 -2.026 -0.615 RESID 44 (N): 2.152 0.037 ----- 0.061 -1.408 0.092 RESID 45 (I): 0.855 -0.291 ----- 1.602 2.850 -0.298 RESID 46 (F): -0.376 -0.033 ----- -0.883 0.090 -0.075 RESID 47 (I): -3.577 -0.151 ----- 0.334 -0.163 -0.093 RESID 48 (A): -1.608 0.181 ----- -0.301 -0.637 -0.258 RESID 49 (T): -2.817 -1.060 ----- 0.442 -1.682 -0.520 RESID 50 (S): 0.007 -0.093 ----- 1.942 2.503 0.096 RESID 51 (P): ----- 0.119 ----- -0.314 -0.534 ----- RESID 52 (N): -1.876 -0.056 ----- 0.073 0.812 -0.635 RESID 53 (T): -0.843 0.052 ----- -1.024 -0.325 0.251 RESID 54 (P): ----- -0.457 ----- 2.984 -0.654 ----- RESID 55 (K): 2.392 -0.483 ----- 0.882 -4.556 2.975 RESID 56 (T): 7.475 -0.186 ----- 1.250 -0.744 1.699 RESID 57 (K): 0.295 -0.249 ----- 0.238 -1.020 -0.319 RESID 58 (E): -1.168 -0.072 ----- -0.194 1.059 -1.200 RESID 59 (Y): -0.998 0.114 ----- -0.386 0.013 0.692 RESID 60 (I): -0.328 0.021 ----- -2.861 -1.743 -0.109 RESID 61 (N): -2.550 0.038 ----- -1.308 0.305 -0.675 RESID 62 (S): -2.653 0.070 ----- -1.018 0.409 0.026 RESID 63 (A): -1.765 0.116 ----- -0.039 0.081 0.901 RESID 64 (Y): -1.493 0.105 ----- 0.642 -0.761 -0.233 RESID 65 (K): -0.522 -0.230 ----- 0.142 -0.206 -0.679 RESID 66 (D): -1.231 -0.066 ----- 1.063 -0.475 0.208 RESID 67 (Y): 0.773 0.303 ----- -0.866 -1.160 0.075 RESID 68 (K): ----- -0.022 ----- -0.515 -0.972 -0.716 RESID 69 (N): -3.152 -0.171 ----- -0.484 -2.148 0.487 RESID 70 (I): -2.006 0.381 ----- -0.576 -0.555 -0.497 RESID 71 (V): 0.516 0.059 ----- 0.451 -0.024 -0.742 RESID 72 (V): -1.312 0.110 ----- 1.057 -1.336 0.245 RESID 73 (I): 0.462 -0.365 ----- 0.149 -0.660 -0.227 RESID 74 (D): -1.058 -0.653 ----- 0.364 -1.061 -0.327 RESID 75 (T): -4.168 0.221 ----- -0.972 1.464 -0.097 RESID 76 (S): -3.526 -0.038 ----- 0.101 0.024 1.448 RESID 77 (G): 0.704 ----- ----- -0.161 ----- 0.485 RESID 78 (K): -2.083 -0.021 ----- -0.532 -0.236 0.720 RESID 79 (G): -0.014 ----- ----- 0.448 ----- -1.272 RESID 80 (Y): ----- -0.004 ----- 0.598 0.252 -0.092 RESID 81 (I): -0.087 0.131 ----- -2.270 -0.449 0.011 RESID 82 (E): 2.101 0.034 ----- 0.811 -0.390 0.658 RESID 83 (D): -0.209 0.034 ----- 0.076 -1.559 0.416 RESID 84 (L): 0.914 -0.138 ----- 0.733 0.520 0.353 RESID 85 (N): -0.693 0.156 ----- -0.983 -0.083 -0.311 RESID 86 (E): -2.946 0.248 ----- -1.128 0.438 -0.317 RESID 87 (C): -1.671 0.342 ----- -3.988 1.182 -0.638 RESID 88 (I): 0.161 -0.723 ----- 1.393 1.221 -0.912 RESID 89 (G): -4.618 ----- ----- -1.210 ----- 0.248 RESID 90 (Y): -0.443 -0.571 ----- 0.011 -1.806 0.096 RESID 91 (F): 0.639 0.020 ----- -0.747 1.802 0.050 RESID 92 (S): ----- 0.021 ----- ----- ----- 0.110 RESID 93 (E): 1.287 0.192 ----- 1.011 -0.026 0.188 RESID 94 (P): ----- 0.222 ----- 1.052 -1.069 ----- RESID 95 (F): 4.498 0.003 ----- -1.070 1.078 0.574 RESID 96 (L): -0.011 -0.249 ----- 0.302 0.385 -0.832 RESID 97 (V): 0.731 0.436 ----- -0.018 0.308 0.320 RESID 98 (V): 3.273 0.200 ----- -0.057 0.373 0.649 RESID 99 (S): 2.838 -0.174 ----- 1.467 -0.774 -1.061 RESID 100 (S): -6.808 -0.454 ----- -0.588 0.449 -1.431 RESID 101 (D): -2.497 -0.133 ----- -0.394 -0.387 -0.048 RESID 102 (L): -3.614 0.017 ----- -0.378 1.229 -0.901 RESID 103 (I): ----- 0.199 ----- ----- ----- 0.347 RESID 104 (N): ----- 0.187 ----- -0.559 0.954 -0.566 RESID 105 (L): ----- 0.836 ----- -2.157 4.899 0.560 RESID 106 (K): ----- 0.113 ----- -0.995 1.098 1.493 RESID 107 (S): 2.167 -0.103 ----- -3.374 ----- 0.706 RESID 108 (K): -0.354 -0.272 ----- 0.661 0.014 -1.616 RESID 109 (I): -2.903 0.016 ----- 0.053 1.093 -0.744 RESID 110 (I): -0.636 -0.084 ----- -1.402 -0.205 -1.020 RESID 111 (N): -1.011 -0.286 ----- -0.919 -1.475 0.624 RESID 112 (S): -2.815 0.039 ----- -0.657 -0.349 -0.437 RESID 113 (I): 3.189 -0.348 ----- 1.667 1.523 -0.623 RESID 114 (V): -2.008 -0.634 ----- -0.639 0.797 0.074 RESID 115 (D): -4.962 0.104 ----- -0.966 -1.058 -0.116 RESID 116 (Y): 1.097 -0.029 ----- -0.630 -0.414 0.061 RESID 117 (F): -2.194 -0.213 ----- 0.412 -0.760 -0.442 RESID 118 (Y): -2.384 0.177 ----- -0.793 -1.062 -1.215 RESID 119 (C): 0.988 0.053 ----- 0.267 -0.476 0.053 RESID 120 (I): -1.146 0.304 ----- -1.900 -0.758 0.291 RESID 121 (K): 1.473 -0.301 ----- -1.640 0.530 0.074 RESID 122 (A): -3.298 -0.040 ----- -1.229 -0.509 -0.792 RESID 123 (K): -0.469 -0.048 ----- -0.091 -0.021 -0.575 RESID 124 (T): -3.574 -0.189 ----- -2.210 -0.974 0.437 RESID 125 (P): ----- 0.206 ----- -0.001 -0.147 ----- RESID 126 (D): -3.095 -0.005 ----- -2.996 -0.862 -0.037 RESID 127 (V): -0.185 -0.345 ----- 1.717 -0.643 0.350 RESID 128 (E): -2.510 -0.230 ----- 0.195 2.294 -0.141 RESID 129 (A): 0.493 -0.066 ----- -0.888 0.118 0.152 RESID 130 (L): 0.267 0.130 ----- -1.341 2.253 0.465 RESID 131 (A): 2.465 0.200 ----- -0.117 -2.524 -0.291 RESID 132 (V): -1.420 -0.396 ----- 0.320 -1.823 -0.959 RESID 133 (M): 2.412 0.100 ----- -1.331 0.396 0.257 RESID 134 (I): 6.029 0.460 ----- -0.529 1.250 1.260 RESID 135 (P): ----- 0.058 ----- 0.597 -0.237 ----- RESID 136 (K): -0.071 -0.112 ----- 0.743 0.710 -0.192 RESID 137 (E): -2.031 -0.067 ----- -0.039 -1.097 0.830 RESID 138 (K): 1.029 -0.106 ----- -1.308 -0.829 0.188 RESID 139 (Y): -1.178 0.267 ----- -1.716 2.105 0.161 RESID 140 (P): ----- -0.017 ----- -0.961 -0.679 ----- RESID 141 (N): 2.013 -0.231 ----- 0.980 -1.665 -0.204 RESID 142 (P): ----- -0.715 ----- 0.689 -1.509 ----- RESID 143 (S): ----- ----- ----- ----- ----- -0.200 RESID 145 (D): ----- -0.057 ----- 0.188 0.294 -0.272 RESID 146 (F): ----- -0.069 ----- -0.104 ----- 0.809 RESID 147 (N): ----- -0.028 ----- 0.587 0.611 0.394 RESID 148 (G): ----- ----- ----- -0.115 ----- 0.992 RESID 149 (L): -1.148 0.424 ----- -0.791 1.752 -0.417 RESID 150 (V): 2.472 0.077 ----- -0.011 2.218 1.056 RESID 151 (P): ----- 0.075 ----- 0.833 -0.862 ----- RESID 152 (A): -0.558 -0.304 ----- 0.178 -0.550 -0.108 RESID 153 (G): -4.733 ----- ----- -0.183 ----- 0.484 RESID 154 (I): -0.181 0.272 ----- 0.278 -0.053 -0.980 RESID 155 (N): 3.185 0.179 ----- 0.437 0.025 -0.109 RESID 156 (V): -0.286 0.175 ----- 0.506 -1.429 0.332 RESID 157 (V): 1.335 -0.201 ----- 0.317 0.011 -0.093 RESID 158 (S): 0.469 -0.298 ----- 4.373 -2.131 0.775 RESID 159 (P): ----- 0.092 ----- -1.354 -2.834 ----- RESID 160 (K): 2.083 -0.182 ----- 0.397 -1.291 0.092 RESID 161 (H): ----- -0.134 ----- 0.723 0.390 -0.119 RESID 162 (G): ----- ----- ----- 0.503 ----- -0.049 RESID 163 (Y): ----- -0.559 ----- 1.820 -1.646 -0.085 RESID 164 (Q): 4.132 -0.158 ----- -0.542 -0.699 -0.997 RESID 165 (K): 2.968 -0.054 ----- -0.348 -1.310 -0.013 RESID 166 (E): 3.643 0.235 ----- -0.084 1.523 -0.215 RESID 167 (E): -0.109 0.105 ----- -0.095 0.403 -0.727 RESID 168 (I): -1.640 0.175 ----- 0.035 1.757 0.212 RESID 169 (M): -1.510 -0.375 ----- -0.437 -0.731 -0.450 RESID 170 (V): 1.966 -0.615 ----- 1.082 -0.454 0.118 RESID 171 (I): 0.561 -0.131 ----- 0.279 0.162 0.529 RESID 172 (D): 3.254 0.018 ----- -0.738 -1.115 -0.195 RESID 173 (E): -1.752 -0.027 ----- -1.166 2.129 -0.897 RESID 174 (L): -3.317 -0.130 ----- 0.739 -1.575 -0.001 RESID 175 (I): 8.425 0.191 ----- 0.383 -0.509 -1.074 RESID 176 (F): ----- -0.038 ----- 0.969 ----- -0.001 RESID 177 (N): ----- -0.398 ----- 1.697 -0.819 -0.495 RESID 178 (I): ----- 0.053 ----- ----- ----- 0.358 RESID 179 (N): ----- 0.367 ----- -2.530 1.652 0.060 RESID 180 (T): -2.711 0.178 ----- -0.862 2.516 0.388 RESID 181 (K): 3.561 -0.160 ----- -0.624 0.375 0.813 RESID 182 (D): ----- 0.286 ----- -0.621 1.432 0.159 RESID 183 (D): 0.674 0.140 ----- 0.218 1.147 0.294 RESID 184 (L): -2.155 -0.045 ----- -0.226 -0.574 -0.495 RESID 185 (K): -0.757 0.077 ----- -1.283 -0.809 -0.717 RESID 186 (L): 0.804 0.150 ----- -0.293 -0.483 -0.322 RESID 187 (A): -0.507 0.024 ----- -0.228 1.107 0.092 RESID 188 (E): -2.638 -0.245 ----- 0.917 0.346 -0.157 RESID 189 (M): -3.209 -0.024 ----- -1.218 -0.626 -0.706 RESID 190 (L): -0.623 0.062 ----- -0.764 0.936 0.049 RESID 191 (L): 0.386 0.275 ----- -1.043 0.566 0.082 RESID 192 (K): -0.853 0.222 ----- -0.696 -0.160 -0.290 RESID 193 (K): ----- 0.115 ----- -1.902 -0.586 0.112 RESID 194 (D): 0.050 0.149 ----- -1.764 0.181 -0.395 RESID 195 (G): 1.323 ----- ----- 1.022 ----- 0.274 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 148 Average Difference: 0.440 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 190 Average Difference: 0.018 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 178 Average Difference: 0.219 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 166 Average Difference: 0.081 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 171 Average Difference: 0.038 +/- 0.625 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 124.618 4.758 RESID 2 (D): HA 5.596 5.596 5.445 0.151 RESID 2 (D): CA 53.836 53.836 53.153 0.683 RESID 2 (D): CB 43.829 43.829 44.936 -1.107 RESID 2 (D): H 9.699 9.699 8.321 1.378 RESID 3 (A): N 118.044 118.044 122.220 -4.176 RESID 3 (A): HA 5.754 5.754 4.698 1.056 RESID 3 (A): CA 49.866 49.866 50.616 -0.750 RESID 3 (A): CB 24.963 24.963 21.683 3.280 RESID 3 (A): H 8.944 8.944 9.155 -0.211 RESID 4 (L): N 123.662 123.662 126.826 -3.164 RESID 4 (L): HA 5.504 5.504 5.593 -0.089 RESID 4 (L): CA 52.626 52.626 53.361 -0.736 RESID 4 (L): CB 45.856 45.856 44.277 1.579 RESID 4 (L): H 9.674 9.674 9.004 0.670 RESID 5 (I): N 124.004 124.004 127.074 -3.070 RESID 5 (I): HA 4.879 4.879 4.428 0.451 RESID 5 (I): CA 59.366 59.366 60.304 -0.938 RESID 5 (I): CB 38.715 38.715 38.794 -0.079 RESID 5 (I): H 9.470 9.470 9.355 0.115 RESID 6 (M): N 126.181 126.181 126.016 0.165 RESID 6 (M): HA 4.594 4.594 5.344 -0.750 RESID 6 (M): CA 54.699 54.699 54.303 0.396 RESID 6 (M): CB 32.126 32.126 32.401 -0.275 RESID 6 (M): H 8.631 8.631 8.285 0.346 RESID 7 (A): N 130.960 130.960 127.390 3.570 RESID 7 (A): HA 4.756 4.756 4.727 0.029 RESID 7 (A): CA 51.103 51.103 51.185 -0.082 RESID 7 (A): CB 19.036 19.036 19.610 -0.574 RESID 7 (A): H 8.401 8.401 8.954 -0.553 RESID 8 (G): N 104.612 104.612 110.785 -6.173 RESID 8 (G): CA 45.373 45.373 44.872 0.501 RESID 8 (G): H 8.134 8.134 8.120 0.014 RESID 20 (P): HA 4.249 4.249 4.438 -0.189 RESID 20 (P): CA 65.266 65.266 64.026 1.240 RESID 20 (P): CB 32.111 32.111 32.098 0.013 RESID 21 (L): N 109.333 109.333 116.704 -7.371 RESID 21 (L): HA 4.285 4.285 4.128 0.157 RESID 21 (L): CA 52.514 52.514 54.091 -1.577 RESID 21 (L): CB 41.059 41.059 41.125 -0.066 RESID 21 (L): H 7.497 7.497 7.860 -0.363 RESID 22 (I): N 122.694 122.694 121.970 0.724 RESID 22 (I): HA 3.625 3.625 3.920 -0.295 RESID 22 (I): CA 62.818 62.818 61.658 1.159 RESID 22 (I): CB 38.046 38.046 37.361 0.685 RESID 22 (I): H 7.550 7.550 7.236 0.314 RESID 23 (K): N 124.165 124.165 127.808 -3.643 RESID 23 (K): HA 4.634 4.634 4.690 -0.056 RESID 23 (K): CA 55.008 55.008 55.716 -0.708 RESID 23 (K): CB 33.136 33.136 33.275 -0.139 RESID 23 (K): H 7.973 7.973 8.208 -0.235 RESID 24 (L): N 124.041 124.041 127.317 -3.276 RESID 24 (L): HA 4.688 4.688 4.567 0.121 RESID 24 (L): CA 53.800 53.800 54.491 -0.691 RESID 24 (L): CB 44.599 44.599 42.757 1.842 RESID 24 (L): H 9.010 9.010 8.574 0.436 RESID 25 (C): HA 3.989 3.989 4.236 -0.247 RESID 25 (C): CA 59.797 59.797 59.809 -0.011 RESID 25 (C): CB 26.086 26.086 26.285 -0.199 RESID 25 (C): H 8.445 8.445 9.138 -0.693 RESID 26 (G): CA 45.369 45.369 44.979 0.390 RESID 26 (G): H 8.564 8.564 7.989 0.575 RESID 27 (R): N 119.594 119.594 122.445 -2.851 RESID 27 (R): HA 4.829 4.829 4.470 0.359 RESID 27 (R): CA 53.755 53.755 55.157 -1.402 RESID 27 (R): CB 32.609 32.609 31.773 0.836 RESID 27 (R): H 7.601 7.601 7.987 -0.386 RESID 28 (C): N 121.233 121.233 117.121 4.112 RESID 28 (C): HA 4.372 4.372 4.488 -0.116 RESID 28 (C): CA 59.667 59.667 60.059 -0.392 RESID 28 (C): CB 27.708 27.708 28.939 -1.231 RESID 28 (C): H 8.541 8.541 8.774 -0.233 RESID 29 (L): N 124.858 124.858 122.673 2.185 RESID 29 (L): HA 4.244 4.244 4.192 0.052 RESID 29 (L): CA 58.820 58.820 58.425 0.395 RESID 29 (L): CB 41.126 41.126 41.645 -0.519 RESID 29 (L): H 8.727 8.727 8.474 0.253 RESID 30 (I): N 113.730 113.730 120.380 -6.650 RESID 30 (I): HA 4.280 4.280 3.735 0.545 RESID 30 (I): CA 63.425 63.425 64.893 -1.468 RESID 30 (I): CB 38.230 38.230 38.050 0.180 RESID 30 (I): H 8.965 8.965 7.946 1.020 RESID 31 (D): N 123.420 123.420 119.601 3.819 RESID 31 (D): HA 4.398 4.398 4.661 -0.263 RESID 31 (D): CA 57.632 57.632 57.833 -0.201 RESID 31 (D): CB 40.161 40.161 40.861 -0.700 RESID 31 (D): H 8.086 8.086 7.836 0.250 RESID 32 (Y): N 116.041 116.041 118.861 -2.820 RESID 32 (Y): HA 4.141 4.141 4.254 -0.113 RESID 32 (Y): CA 61.150 61.150 62.134 -0.984 RESID 32 (Y): CB 36.828 36.828 38.688 -1.860 RESID 32 (Y): H 8.007 8.007 7.969 0.038 RESID 33 (V): N 119.618 119.618 117.274 2.344 RESID 33 (V): HA 4.027 4.027 3.644 0.383 RESID 33 (V): CA 64.307 64.307 65.890 -1.583 RESID 33 (V): CB 33.005 33.005 32.095 0.910 RESID 33 (V): H 7.584 7.584 7.877 -0.293 RESID 34 (V): N 117.527 117.527 120.255 -2.728 RESID 34 (V): HA 3.197 3.197 3.502 -0.305 RESID 34 (V): CA 67.025 67.025 67.039 -0.014 RESID 34 (V): CB 31.977 31.977 31.404 0.574 RESID 34 (V): H 8.127 8.127 8.534 -0.407 RESID 35 (S): N 110.295 110.295 115.756 -5.461 RESID 35 (S): HA 4.202 4.202 4.217 -0.015 RESID 35 (S): CA 64.005 64.005 64.208 -0.203 RESID 35 (S): CB 60.590 60.590 60.679 -0.089 RESID 35 (S): H 7.718 7.718 8.439 -0.721 RESID 36 (P): HA 4.292 4.292 4.383 -0.091 RESID 36 (P): CA 65.311 65.311 65.498 -0.187 RESID 36 (P): CB 30.416 30.416 31.910 -1.494 RESID 37 (L): N 117.720 117.720 118.763 -1.043 RESID 37 (L): HA 3.907 3.907 4.095 -0.188 RESID 37 (L): CA 57.736 57.736 57.634 0.102 RESID 37 (L): CB 41.692 41.692 41.615 0.077 RESID 37 (L): H 6.761 6.761 7.352 -0.591 RESID 38 (L): N 121.961 121.961 121.259 0.702 RESID 38 (L): HA 4.020 4.020 4.031 -0.011 RESID 38 (L): CA 57.149 57.149 58.218 -1.069 RESID 38 (L): CB 42.207 42.207 42.228 -0.021 RESID 38 (L): H 8.318 8.318 8.770 -0.452 RESID 39 (K): N 115.820 115.820 116.354 -0.534 RESID 39 (K): HA 4.432 4.432 4.175 0.257 RESID 39 (K): CA 55.708 55.708 57.050 -1.342 RESID 39 (K): CB 32.728 32.728 32.548 0.180 RESID 39 (K): H 6.960 6.960 7.798 -0.838 RESID 40 (S): N 117.398 117.398 117.344 0.054 RESID 40 (S): HA 4.702 4.702 4.429 0.273 RESID 40 (S): CA 58.644 58.644 58.227 0.416 RESID 40 (S): CB 65.644 65.644 64.654 0.990 RESID 40 (S): H 7.501 7.501 7.642 -0.141 RESID 41 (K): N 114.948 114.948 119.854 -4.906 RESID 41 (K): HA 4.421 4.421 4.290 0.131 RESID 41 (K): CA 56.001 56.001 56.698 -0.697 RESID 41 (K): CB 32.160 32.160 32.104 0.056 RESID 41 (K): H 9.057 9.057 8.474 0.583 RESID 42 (V): N 121.283 121.283 116.536 4.747 RESID 42 (V): HA 4.293 4.293 4.265 0.028 RESID 42 (V): CA 62.265 62.265 61.469 0.796 RESID 42 (V): CB 31.859 31.859 32.717 -0.858 RESID 42 (V): H 7.920 7.920 7.323 0.597 RESID 43 (N): N 122.386 122.386 122.094 0.292 RESID 43 (N): HA 4.881 4.881 4.656 0.225 RESID 43 (N): CA 54.629 54.629 55.010 -0.381 RESID 43 (N): CB 38.734 38.734 40.520 -1.786 RESID 43 (N): H 8.334 8.334 8.930 -0.596 RESID 44 (N): N 117.830 117.830 116.375 1.455 RESID 44 (N): HA 4.968 4.968 4.991 -0.023 RESID 44 (N): CA 52.541 52.541 52.670 -0.129 RESID 44 (N): CB 40.729 40.729 42.340 -1.611 RESID 44 (N): H 8.420 8.420 8.856 -0.436 RESID 45 (I): N 121.083 121.083 120.293 0.790 RESID 45 (I): HA 4.419 4.419 4.742 -0.323 RESID 45 (I): CA 60.335 60.335 58.746 1.589 RESID 45 (I): CB 40.300 40.300 37.610 2.690 RESID 45 (I): H 8.617 8.617 8.978 -0.361 RESID 46 (F): N 126.956 126.956 127.385 -0.429 RESID 46 (F): HA 5.383 5.383 5.447 -0.064 RESID 46 (F): CA 55.166 55.166 56.059 -0.892 RESID 46 (F): CB 40.822 40.822 40.939 -0.117 RESID 46 (F): H 9.487 9.487 9.558 -0.071 RESID 47 (I): N 121.877 121.877 125.604 -3.727 RESID 47 (I): HA 4.689 4.689 4.802 -0.113 RESID 47 (I): CA 60.513 60.513 60.169 0.344 RESID 47 (I): CB 39.388 39.388 39.502 -0.114 RESID 47 (I): H 9.123 9.123 9.185 -0.062 RESID 48 (A): N 130.572 130.572 131.846 -1.274 RESID 48 (A): HA 5.133 5.133 4.869 0.264 RESID 48 (A): CA 50.586 50.586 50.939 -0.353 RESID 48 (A): CB 19.697 19.697 20.141 -0.444 RESID 48 (A): H 8.909 8.909 8.967 -0.058 RESID 49 (T): N 112.361 112.361 115.126 -2.765 RESID 49 (T): HA 4.351 4.351 5.184 -0.833 RESID 49 (T): CA 60.038 60.038 59.866 0.172 RESID 49 (T): CB 70.350 70.350 72.119 -1.769 RESID 49 (T): H 8.479 8.479 8.820 -0.341 RESID 50 (S): N 117.929 117.929 117.601 0.328 RESID 50 (S): HA 5.504 5.504 5.552 -0.048 RESID 50 (S): CA 57.173 57.173 54.871 2.302 RESID 50 (S): CB 66.004 66.004 64.312 1.692 RESID 50 (S): H 8.224 8.224 8.100 0.124 RESID 51 (P): HA 4.448 4.448 4.426 0.022 RESID 51 (P): CA 64.248 64.248 64.728 -0.480 RESID 51 (P): CB 31.454 31.454 31.920 -0.466 RESID 52 (N): N 111.328 111.328 115.109 -3.781 RESID 52 (N): HA 4.715 4.715 4.751 -0.036 RESID 52 (N): CA 53.674 53.674 54.361 -0.687 RESID 52 (N): CB 39.388 39.388 38.636 0.752 RESID 52 (N): H 8.126 8.126 8.601 -0.475 RESID 53 (T): N 111.069 111.069 110.545 0.524 RESID 53 (T): HA 4.785 4.785 4.811 -0.026 RESID 53 (T): CA 58.435 58.435 58.915 -0.480 RESID 53 (T): CB 69.350 69.350 69.398 -0.049 RESID 53 (T): H 8.015 8.015 7.799 0.216 RESID 54 (P): HA 4.504 4.504 4.932 -0.428 RESID 54 (P): CA 65.108 65.108 62.350 2.758 RESID 54 (P): CB 31.351 31.351 31.721 -0.370 RESID 55 (K): N 123.727 123.727 122.164 1.563 RESID 55 (K): HA 4.165 4.165 4.443 -0.278 RESID 55 (K): CA 58.635 58.635 57.445 1.190 RESID 55 (K): CB 30.000 30.000 34.294 -4.294 RESID 55 (K): H 10.670 10.670 7.984 2.686 RESID 56 (T): N 125.333 125.333 118.515 6.818 RESID 56 (T): HA 3.891 3.891 4.109 -0.218 RESID 56 (T): CA 68.413 68.413 67.160 1.253 RESID 56 (T): CB 67.546 67.546 68.533 -0.987 RESID 56 (T): H 9.850 9.850 8.052 1.798 RESID 57 (K): N 121.681 121.681 121.349 0.332 RESID 57 (K): HA 3.710 3.710 4.041 -0.331 RESID 57 (K): CA 60.784 60.784 60.638 0.146 RESID 57 (K): CB 31.427 31.427 32.532 -1.105 RESID 57 (K): H 7.489 7.489 7.706 -0.217 RESID 58 (E): N 116.752 116.752 117.559 -0.807 RESID 58 (E): HA 3.992 3.992 4.067 -0.075 RESID 58 (E): CA 59.122 59.122 59.200 -0.078 RESID 58 (E): CB 29.750 29.750 28.748 1.002 RESID 58 (E): H 7.508 7.508 8.715 -1.207 RESID 59 (Y): N 120.756 120.756 122.033 -1.277 RESID 59 (Y): HA 4.283 4.283 4.166 0.117 RESID 59 (Y): CA 61.114 61.114 61.541 -0.427 RESID 59 (Y): CB 38.810 38.810 38.853 -0.043 RESID 59 (Y): H 8.565 8.565 8.049 0.516 RESID 60 (I): N 119.251 119.251 119.251 0.000 RESID 60 (I): HA 3.516 3.516 3.421 0.095 RESID 60 (I): CA 63.139 63.139 65.645 -2.506 RESID 60 (I): CB 35.996 35.996 37.708 -1.712 RESID 60 (I): H 8.588 8.588 8.747 -0.159 RESID 61 (N): N 115.246 115.246 118.244 -2.998 RESID 61 (N): HA 4.425 4.425 4.274 0.151 RESID 61 (N): CA 54.931 54.931 56.745 -1.814 RESID 61 (N): CB 38.275 38.275 38.621 -0.346 RESID 61 (N): H 7.901 7.901 8.260 -0.359 RESID 62 (S): N 112.103 112.103 115.019 -2.916 RESID 62 (S): HA 4.418 4.418 4.228 0.190 RESID 62 (S): CA 59.613 59.613 60.941 -1.328 RESID 62 (S): CB 63.530 63.530 63.052 0.478 RESID 62 (S): H 7.519 7.519 7.592 -0.073 RESID 63 (A): N 123.469 123.469 124.642 -1.173 RESID 63 (A): HA 3.896 3.896 3.787 0.109 RESID 63 (A): CA 54.030 54.030 54.215 -0.185 RESID 63 (A): CB 18.255 18.255 18.343 -0.088 RESID 63 (A): H 8.785 8.785 7.889 0.896 RESID 64 (Y): N 113.136 113.136 115.978 -2.842 RESID 64 (Y): HA 4.832 4.832 4.726 0.106 RESID 64 (Y): CA 57.011 57.011 56.471 0.540 RESID 64 (Y): CB 36.310 36.310 36.672 -0.362 RESID 64 (Y): H 7.741 7.741 7.988 -0.247 RESID 65 (K): N 119.743 119.743 120.830 -1.087 RESID 65 (K): HA 4.075 4.075 4.299 -0.224 RESID 65 (K): CA 58.575 58.575 59.045 -0.471 RESID 65 (K): CB 31.809 31.809 32.244 -0.435 RESID 65 (K): H 6.710 6.710 7.513 -0.803 RESID 66 (D): N 116.236 116.236 118.554 -2.318 RESID 66 (D): HA 4.518 4.518 4.564 -0.046 RESID 66 (D): CA 54.885 54.885 53.979 0.906 RESID 66 (D): CB 40.148 40.148 40.798 -0.650 RESID 66 (D): H 8.464 8.464 8.317 0.147 RESID 67 (Y): N 120.165 120.165 118.626 1.539 RESID 67 (Y): HA 4.556 4.556 4.269 0.287 RESID 67 (Y): CA 57.157 57.157 57.611 -0.454 RESID 67 (Y): CB 37.435 37.435 38.065 -0.630 RESID 67 (Y): H 7.772 7.772 7.745 0.027 RESID 68 (K): HA 4.215 4.215 4.245 -0.030 RESID 68 (K): CA 57.142 57.142 57.338 -0.196 RESID 68 (K): CB 31.845 31.845 32.919 -1.074 RESID 68 (K): H 8.189 8.189 8.704 -0.515 RESID 69 (N): N 113.782 113.782 117.011 -3.229 RESID 69 (N): HA 4.570 4.570 4.699 -0.129 RESID 69 (N): CA 52.516 52.516 52.694 -0.178 RESID 69 (N): CB 36.781 36.781 39.024 -2.243 RESID 69 (N): H 8.694 8.694 8.411 0.283 RESID 70 (I): N 119.594 119.594 121.700 -2.106 RESID 70 (I): HA 4.926 4.926 4.611 0.315 RESID 70 (I): CA 60.076 60.076 60.645 -0.569 RESID 70 (I): CB 38.398 38.398 38.684 -0.286 RESID 70 (I): H 7.065 7.065 7.548 -0.483 RESID 71 (V): N 128.247 128.247 128.723 -0.476 RESID 71 (V): HA 4.129 4.129 4.145 -0.016 RESID 71 (V): CA 60.411 60.411 60.559 -0.148 RESID 71 (V): CB 35.334 35.334 34.940 0.394 RESID 71 (V): H 8.254 8.254 8.921 -0.667 RESID 72 (V): N 126.351 126.351 127.144 -0.793 RESID 72 (V): HA 4.757 4.757 4.538 0.219 RESID 72 (V): CA 61.504 61.504 60.766 0.738 RESID 72 (V): CB 32.003 32.003 33.229 -1.226 RESID 72 (V): H 8.400 8.400 8.196 0.204 RESID 73 (I): N 125.755 125.755 124.928 0.827 RESID 73 (I): HA 4.300 4.300 4.631 -0.331 RESID 73 (I): CA 59.410 59.410 58.946 0.464 RESID 73 (I): CB 41.035 41.035 42.088 -1.053 RESID 73 (I): H 8.918 8.918 8.962 -0.044 RESID 74 (D): N 122.997 122.997 122.451 0.546 RESID 74 (D): HA 4.940 4.940 5.745 -0.805 RESID 74 (D): CA 53.782 53.782 52.999 0.783 RESID 74 (D): CB 42.226 42.226 43.434 -1.208 RESID 74 (D): H 8.118 8.118 8.293 -0.175 RESID 75 (T): N 114.040 114.040 117.772 -3.732 RESID 75 (T): HA 4.825 4.825 4.723 0.102 RESID 75 (T): CA 59.764 59.764 60.360 -0.596 RESID 75 (T): CB 71.822 71.822 70.781 1.041 RESID 75 (T): H 8.584 8.584 9.022 -0.438 RESID 76 (S): N 115.619 115.619 118.004 -2.385 RESID 76 (S): HA 4.285 4.285 4.379 -0.094 RESID 76 (S): CA 60.943 60.943 60.281 0.662 RESID 76 (S): CB 62.652 62.652 62.688 -0.036 RESID 76 (S): H 10.293 10.293 8.880 1.413 RESID 77 (G): N 111.069 111.069 110.978 0.091 RESID 77 (G): CA 47.014 47.014 47.383 -0.369 RESID 77 (G): H 8.437 8.437 8.429 0.008 RESID 78 (K): N 120.110 120.110 122.396 -2.286 RESID 78 (K): HA 4.084 4.084 4.203 -0.119 RESID 78 (K): CA 57.171 57.171 57.724 -0.553 RESID 78 (K): CB 32.535 32.535 32.411 0.124 RESID 78 (K): H 8.821 8.821 8.085 0.736 RESID 79 (G): N 105.830 105.830 106.191 -0.361 RESID 79 (G): CA 44.618 44.618 44.326 0.292 RESID 79 (G): H 7.314 7.314 8.269 -0.955 RESID 80 (Y): HA 4.088 4.088 4.125 -0.037 RESID 80 (Y): CA 62.555 62.555 62.885 -0.330 RESID 80 (Y): CB 38.501 38.501 38.916 -0.415 RESID 80 (Y): H 8.804 8.804 8.545 0.259 RESID 81 (I): N 117.442 117.442 114.594 2.848 RESID 81 (I): HA 3.616 3.616 3.749 -0.133 RESID 81 (I): CA 62.719 62.719 64.747 -2.028 RESID 81 (I): CB 36.908 36.908 37.387 -0.479 RESID 81 (I): H 8.205 8.205 8.569 -0.363 RESID 82 (E): N 121.402 121.402 121.401 0.001 RESID 82 (E): HA 3.909 3.909 3.947 -0.038 RESID 82 (E): CA 60.528 60.528 59.829 0.699 RESID 82 (E): CB 28.496 28.496 28.883 -0.387 RESID 82 (E): H 8.804 8.804 8.032 0.772 RESID 83 (D): N 120.627 120.627 120.987 -0.360 RESID 83 (D): HA 4.425 4.425 4.414 0.011 RESID 83 (D): CA 57.025 57.025 57.199 -0.173 RESID 83 (D): CB 39.565 39.565 41.183 -1.618 RESID 83 (D): H 8.672 8.672 8.395 0.277 RESID 84 (L): N 122.103 122.103 120.640 1.463 RESID 84 (L): HA 3.726 3.726 3.994 -0.268 RESID 84 (L): CA 58.644 58.644 58.047 0.597 RESID 84 (L): CB 41.418 41.418 40.948 0.470 RESID 84 (L): H 8.355 8.355 7.948 0.407 RESID 85 (N): N 116.365 116.365 117.801 -1.436 RESID 85 (N): HA 4.441 4.441 4.344 0.097 RESID 85 (N): CA 55.933 55.933 56.891 -0.958 RESID 85 (N): CB 38.236 38.236 38.361 -0.125 RESID 85 (N): H 8.225 8.225 8.488 -0.263 RESID 86 (E): N 118.561 118.561 120.689 -2.128 RESID 86 (E): HA 4.211 4.211 4.033 0.178 RESID 86 (E): CA 58.403 58.403 59.211 -0.808 RESID 86 (E): CB 30.150 30.150 29.400 0.750 RESID 86 (E): H 7.788 7.788 8.167 -0.379 RESID 87 (C): N 115.977 115.977 118.344 -2.367 RESID 87 (C): HA 4.534 4.534 4.302 0.232 RESID 87 (C): CA 60.840 60.840 64.807 -3.967 RESID 87 (C): CB 29.156 29.156 27.894 1.262 RESID 87 (C): H 7.906 7.906 8.614 -0.708 RESID 88 (I): N 117.140 117.140 117.105 0.035 RESID 88 (I): HA 3.651 3.651 4.294 -0.643 RESID 88 (I): CA 65.618 65.618 64.293 1.325 RESID 88 (I): CB 38.409 38.409 37.254 1.155 RESID 88 (I): H 7.439 7.439 8.628 -1.189 RESID 89 (G): N 103.966 103.966 108.471 -4.505 RESID 89 (G): CA 45.438 45.438 46.677 -1.239 RESID 89 (G): H 8.076 8.076 7.798 0.278 RESID 90 (Y): N 117.134 117.134 120.075 -2.941 RESID 90 (Y): HA 3.754 3.754 4.173 -0.419 RESID 90 (Y): CA 58.747 58.747 60.910 -2.163 RESID 90 (Y): CB 36.461 36.461 38.458 -1.996 RESID 90 (Y): H 7.435 7.435 7.355 0.080 RESID 91 (F): N 117.317 117.317 116.299 1.018 RESID 91 (F): HA 4.509 4.509 4.305 0.204 RESID 91 (F): CA 56.909 56.909 58.497 -1.588 RESID 91 (F): CB 42.589 42.589 39.706 2.882 RESID 91 (F): H 7.426 7.426 7.678 -0.252 RESID 92 (S): HA 4.602 4.602 4.540 0.062 RESID 92 (S): H 8.646 8.646 8.677 -0.031 RESID 93 (E): N 121.680 121.680 120.996 0.684 RESID 93 (E): HA 4.887 4.887 4.741 0.146 RESID 93 (E): CA 53.750 53.750 53.233 0.516 RESID 93 (E): CB 31.179 31.179 32.018 -0.839 RESID 93 (E): H 8.049 8.049 7.904 0.145 RESID 94 (P): HA 4.845 4.845 4.579 0.266 RESID 94 (P): CA 64.039 64.039 63.365 0.674 RESID 94 (P): CB 31.436 31.436 32.170 -0.734 RESID 95 (F): N 121.556 121.556 118.891 2.665 RESID 95 (F): HA 5.059 5.059 5.046 0.013 RESID 95 (F): CA 54.374 54.374 55.370 -0.996 RESID 95 (F): CB 42.574 42.574 41.686 0.888 RESID 95 (F): H 8.671 8.671 8.215 0.456 RESID 96 (L): N 121.432 121.432 122.042 -0.610 RESID 96 (L): HA 4.588 4.588 4.911 -0.323 RESID 96 (L): CA 53.868 53.868 53.294 0.574 RESID 96 (L): CB 44.598 44.598 43.577 1.022 RESID 96 (L): H 8.198 8.198 9.009 -0.811 RESID 97 (V): N 126.078 126.078 125.582 0.496 RESID 97 (V): HA 5.086 5.086 4.614 0.472 RESID 97 (V): CA 61.380 61.380 61.366 0.014 RESID 97 (V): CB 33.388 33.388 33.122 0.266 RESID 97 (V): H 9.421 9.421 9.055 0.366 RESID 98 (V): N 123.693 123.693 121.135 2.558 RESID 98 (V): HA 4.919 4.919 4.741 0.178 RESID 98 (V): CA 59.293 59.293 59.349 -0.056 RESID 98 (V): CB 35.492 35.492 35.470 0.022 RESID 98 (V): H 9.114 9.114 8.142 0.972 RESID 99 (S): N 118.500 118.500 115.963 2.537 RESID 99 (S): HA 4.687 4.687 5.000 -0.313 RESID 99 (S): CA 58.438 58.438 57.177 1.261 RESID 99 (S): CB 63.916 63.916 65.029 -1.113 RESID 99 (S): H 7.687 7.687 8.533 -0.846 RESID 100 (S): N 111.974 111.974 119.381 -7.407 RESID 100 (S): HA 4.049 4.049 4.216 -0.167 RESID 100 (S): CA 58.854 58.854 61.236 -2.382 RESID 100 (S): CB 64.005 64.005 63.544 0.461 RESID 100 (S): H 7.671 7.671 9.123 -1.452 RESID 101 (D): N 115.977 115.977 117.695 -1.718 RESID 101 (D): HA 4.604 4.604 4.701 -0.097 RESID 101 (D): CA 51.985 51.985 52.429 -0.444 RESID 101 (D): CB 40.731 40.731 39.847 0.884 RESID 101 (D): H 7.666 7.666 8.052 -0.386 RESID 102 (L): N 117.011 117.011 121.023 -4.012 RESID 102 (L): HA 4.529 4.529 4.317 0.212 RESID 102 (L): CA 54.199 54.199 55.496 -1.297 RESID 102 (L): CB 44.314 44.314 42.488 1.826 RESID 102 (L): H 6.296 6.296 7.298 -1.002 RESID 103 (I): HA 4.290 4.290 4.148 0.142 RESID 103 (I): H 8.495 8.495 8.344 0.151 RESID 104 (N): HA 4.712 4.712 4.509 0.203 RESID 104 (N): CA 53.430 53.430 53.425 0.005 RESID 104 (N): CB 38.660 38.660 39.022 -0.362 RESID 104 (N): H 8.043 8.043 8.485 -0.442 RESID 105 (L): HA 5.089 5.089 4.393 0.696 RESID 105 (L): CA 53.310 53.310 55.987 -2.677 RESID 105 (L): CB 46.215 46.215 42.140 4.075 RESID 105 (L): H 8.469 8.469 8.605 -0.136 RESID 106 (K): HA 4.286 4.286 4.421 -0.135 RESID 106 (K): CA 56.840 56.840 57.196 -0.356 RESID 106 (K): CB 32.830 32.830 32.624 0.206 RESID 106 (K): H 9.287 9.287 8.624 0.663 RESID 107 (S): N 118.638 118.638 115.450 3.188 RESID 107 (S): HA 3.986 3.986 4.083 -0.097 RESID 107 (S): CA 58.570 58.570 62.615 -4.045 RESID 107 (S): H 8.600 8.600 8.482 0.118 RESID 108 (K): N 118.990 118.990 120.403 -1.413 RESID 108 (K): HA 3.960 3.960 4.143 -0.183 RESID 108 (K): CA 59.433 59.433 58.823 0.610 RESID 108 (K): CB 31.959 31.959 32.043 -0.084 RESID 108 (K): H 6.275 6.275 8.210 -1.935 RESID 109 (I): N 118.431 118.431 121.172 -2.741 RESID 109 (I): HA 3.862 3.862 3.775 0.087 RESID 109 (I): CA 62.903 62.903 64.822 -1.919 RESID 109 (I): CB 37.931 37.931 37.923 0.008 RESID 109 (I): H 6.857 6.857 7.142 -0.285 RESID 110 (I): N 119.852 119.852 120.456 -0.604 RESID 110 (I): HA 3.385 3.385 3.438 -0.053 RESID 110 (I): CA 64.875 64.875 66.202 -1.327 RESID 110 (I): CB 37.204 37.204 37.451 -0.247 RESID 110 (I): H 7.420 7.420 8.466 -1.046 RESID 111 (N): N 117.216 117.216 118.401 -1.185 RESID 111 (N): HA 4.191 4.191 4.348 -0.157 RESID 111 (N): CA 55.677 55.677 56.390 -0.713 RESID 111 (N): CB 36.734 36.734 38.340 -1.607 RESID 111 (N): H 8.428 8.428 7.638 0.790 RESID 112 (S): N 114.401 114.401 116.638 -2.237 RESID 112 (S): HA 4.319 4.319 4.262 0.057 RESID 112 (S): CA 61.571 61.571 61.916 -0.345 RESID 112 (S): CB 62.604 62.604 62.772 -0.168 RESID 112 (S): H 7.696 7.696 7.932 -0.236 RESID 113 (I): N 125.705 125.705 122.713 2.992 RESID 113 (I): HA 3.560 3.560 3.893 -0.333 RESID 113 (I): CA 65.327 65.327 63.633 1.694 RESID 113 (I): CB 38.280 38.280 36.759 1.521 RESID 113 (I): H 7.871 7.871 8.417 -0.546 RESID 114 (V): N 119.594 119.594 121.181 -1.587 RESID 114 (V): HA 3.245 3.245 3.571 -0.326 RESID 114 (V): CA 67.082 67.082 67.363 -0.281 RESID 114 (V): CB 32.242 32.242 31.215 1.027 RESID 114 (V): H 7.965 7.965 8.117 -0.152 RESID 115 (D): N 115.590 115.590 120.459 -4.869 RESID 115 (D): HA 4.492 4.492 4.273 0.219 RESID 115 (D): CA 56.956 56.956 57.856 -0.900 RESID 115 (D): CB 39.678 39.678 40.684 -1.006 RESID 115 (D): H 8.170 8.170 8.036 0.134 RESID 116 (Y): N 122.848 122.848 122.202 0.646 RESID 116 (Y): HA 4.138 4.138 4.175 -0.037 RESID 116 (Y): CA 61.345 61.345 61.795 -0.450 RESID 116 (Y): CB 38.351 38.351 38.539 -0.188 RESID 116 (Y): H 8.421 8.421 8.346 0.075 RESID 117 (F): N 118.351 118.351 120.321 -1.970 RESID 117 (F): HA 3.801 3.801 4.004 -0.203 RESID 117 (F): CA 62.315 62.315 61.703 0.612 RESID 117 (F): CB 38.226 38.226 38.996 -0.770 RESID 117 (F): H 8.552 8.552 8.777 -0.225 RESID 118 (Y): N 114.815 114.815 118.279 -3.464 RESID 118 (Y): HA 4.041 4.041 3.911 0.130 RESID 118 (Y): CA 61.353 61.353 60.634 0.719 RESID 118 (Y): CB 36.770 36.770 37.190 -0.420 RESID 118 (Y): H 7.819 7.819 8.749 -0.930 RESID 119 (C): N 120.627 120.627 119.002 1.625 RESID 119 (C): HA 4.094 4.094 4.013 0.081 RESID 119 (C): CA 62.453 62.453 64.472 -2.019 RESID 119 (C): CB 25.998 25.998 26.935 -0.937 RESID 119 (C): H 8.122 8.122 8.090 0.032 RESID 120 (I): N 119.206 119.206 120.223 -1.017 RESID 120 (I): HA 3.726 3.726 3.462 0.264 RESID 120 (I): CA 63.327 63.327 65.362 -2.035 RESID 120 (I): CB 36.492 36.492 37.193 -0.701 RESID 120 (I): H 8.171 8.171 7.828 0.343 RESID 121 (K): N 121.531 121.531 121.260 0.271 RESID 121 (K): HA 3.726 3.726 4.132 -0.406 RESID 121 (K): CA 56.852 56.852 58.804 -1.952 RESID 121 (K): CB 31.927 31.927 31.764 0.163 RESID 121 (K): H 7.938 7.938 7.942 -0.004 RESID 122 (A): N 117.855 117.855 120.804 -2.949 RESID 122 (A): HA 4.048 4.048 4.048 0.000 RESID 122 (A): CA 53.574 53.574 54.474 -0.900 RESID 122 (A): CB 18.026 18.026 18.491 -0.465 RESID 122 (A): H 7.170 7.170 7.966 -0.796 RESID 123 (K): N 116.107 116.107 117.687 -1.580 RESID 123 (K): HA 4.231 4.231 4.184 0.047 RESID 123 (K): CA 57.413 57.413 58.261 -0.848 RESID 123 (K): CB 33.662 33.662 33.553 0.109 RESID 123 (K): H 7.107 7.107 7.552 -0.445 RESID 124 (T): N 113.283 113.283 117.335 -4.052 RESID 124 (T): HA 4.622 4.622 4.751 -0.129 RESID 124 (T): CA 57.443 57.443 58.791 -1.348 RESID 124 (T): CB 69.312 69.312 69.809 -0.497 RESID 124 (T): H 8.475 8.475 8.011 0.464 RESID 125 (P): HA 4.612 4.612 4.372 0.240 RESID 125 (P): CA 64.175 64.175 64.113 0.062 RESID 125 (P): CB 31.958 31.958 31.807 0.151 RESID 126 (D): N 115.073 115.073 117.140 -2.067 RESID 126 (D): HA 4.401 4.401 4.428 -0.027 RESID 126 (D): CA 53.385 53.385 55.680 -2.295 RESID 126 (D): CB 39.485 39.485 40.927 -1.442 RESID 126 (D): H 8.228 8.228 8.310 -0.082 RESID 127 (V): N 120.369 120.369 119.490 0.879 RESID 127 (V): HA 3.456 3.456 3.921 -0.465 RESID 127 (V): CA 64.922 64.922 62.915 2.007 RESID 127 (V): CB 31.670 31.670 30.921 0.749 RESID 127 (V): H 7.533 7.533 7.411 0.122 RESID 128 (E): N 124.563 124.563 125.283 -0.720 RESID 128 (E): HA 4.396 4.396 4.727 -0.331 RESID 128 (E): CA 55.677 55.677 55.674 0.003 RESID 128 (E): CB 33.491 33.491 31.495 1.996 RESID 128 (E): H 8.394 8.394 8.302 0.092 RESID 129 (A): N 120.240 120.240 120.374 -0.134 RESID 129 (A): HA 4.746 4.746 4.918 -0.172 RESID 129 (A): CA 50.489 50.489 50.831 -0.342 RESID 129 (A): CB 22.559 22.559 22.716 -0.157 RESID 129 (A): H 8.072 8.072 7.961 0.111 RESID 130 (L): N 121.224 121.224 121.389 -0.165 RESID 130 (L): HA 5.239 5.239 5.207 0.032 RESID 130 (L): CA 52.689 52.689 54.032 -1.343 RESID 130 (L): CB 49.147 49.147 47.083 2.064 RESID 130 (L): H 9.174 9.174 8.878 0.296 RESID 131 (A): N 130.500 130.500 127.222 3.278 RESID 131 (A): HA 4.968 4.968 4.935 0.033 RESID 131 (A): CA 50.489 50.489 50.781 -0.292 RESID 131 (A): CB 20.076 20.076 22.729 -2.653 RESID 131 (A): H 9.010 9.010 9.264 -0.254 RESID 132 (V): N 122.575 122.575 124.145 -1.570 RESID 132 (V): HA 4.719 4.719 5.139 -0.420 RESID 132 (V): CA 61.996 61.996 60.879 1.117 RESID 132 (V): CB 31.226 31.226 33.017 -1.791 RESID 132 (V): H 7.451 7.451 8.083 -0.632 RESID 133 (M): N 127.214 127.214 124.898 2.316 RESID 133 (M): HA 5.283 5.283 5.111 0.172 RESID 133 (M): CA 53.187 53.187 54.467 -1.280 RESID 133 (M): CB 37.536 37.536 36.966 0.570 RESID 133 (M): H 9.226 9.226 8.965 0.261 RESID 134 (I): N 119.296 119.296 113.681 5.615 RESID 134 (I): HA 5.301 5.301 4.862 0.439 RESID 134 (I): CA 57.053 57.053 57.659 -0.606 RESID 134 (I): CB 41.972 41.972 40.308 1.664 RESID 134 (I): H 9.242 9.242 8.477 0.765 RESID 135 (P): HA 4.615 4.615 4.500 0.115 RESID 135 (P): CA 63.400 63.400 63.006 0.394 RESID 135 (P): CB 32.401 32.401 32.449 -0.048 RESID 136 (K): N 123.856 123.856 123.972 -0.116 RESID 136 (K): HA 3.872 3.872 3.768 0.104 RESID 136 (K): CA 59.501 59.501 60.445 -0.944 RESID 136 (K): CB 32.343 32.343 32.488 -0.145 RESID 136 (K): H 8.483 8.483 8.864 -0.381 RESID 137 (E): N 116.091 116.091 116.442 -0.351 RESID 137 (E): HA 4.091 4.091 4.114 -0.023 RESID 137 (E): CA 58.346 58.346 58.714 -0.368 RESID 137 (E): CB 28.428 28.428 29.327 -0.899 RESID 137 (E): H 9.133 9.133 8.465 0.668 RESID 138 (K): N 116.786 116.786 116.753 0.033 RESID 138 (K): HA 4.228 4.228 4.234 -0.006 RESID 138 (K): CA 54.977 54.977 56.380 -1.403 RESID 138 (K): CB 32.702 32.702 32.609 0.093 RESID 138 (K): H 7.774 7.774 7.473 0.301 RESID 139 (Y): N 122.480 122.480 123.691 -1.211 RESID 139 (Y): HA 4.613 4.613 4.446 0.167 RESID 139 (Y): CA 55.646 55.646 56.931 -1.284 RESID 139 (Y): CB 40.911 40.911 38.990 1.921 RESID 139 (Y): H 7.655 7.655 7.954 -0.299 RESID 140 (P): HA 4.251 4.251 4.247 0.004 RESID 140 (P): CA 63.487 63.487 62.729 0.758 RESID 140 (P): CB 31.343 31.343 29.321 2.022 RESID 141 (N): N 116.401 116.401 116.574 -0.173 RESID 141 (N): HA 4.789 4.789 4.505 0.284 RESID 141 (N): CA 51.804 51.804 53.849 -2.045 RESID 141 (N): CB 38.580 38.580 37.709 0.871 RESID 141 (N): H 7.696 7.696 8.577 -0.881 RESID 142 (P): HA 4.425 4.425 4.324 0.101 RESID 142 (P): CA 63.300 63.300 63.694 -0.394 RESID 142 (P): CB 31.635 31.635 32.109 -0.474 RESID 143 (S): H 8.316 8.316 8.977 -0.661 RESID 145 (D): HA 4.620 4.620 4.409 0.211 RESID 145 (D): CA 54.520 54.520 56.933 -2.413 RESID 145 (D): CB 40.700 40.700 40.584 0.116 RESID 145 (D): H 8.356 8.356 8.009 0.347 RESID 146 (F): HA 4.624 4.624 4.209 0.415 RESID 146 (F): CA 58.250 58.250 58.493 -0.243 RESID 146 (F): H 8.446 8.446 7.818 0.628 RESID 147 (N): HA 4.710 4.710 4.739 -0.029 RESID 147 (N): CA 53.430 53.430 52.607 0.823 RESID 147 (N): CB 38.660 38.660 38.745 -0.085 RESID 147 (N): H 8.396 8.396 8.321 0.075 RESID 148 (G): CA 45.355 45.355 45.785 -0.430 RESID 148 (G): H 9.112 9.112 8.098 1.014 RESID 149 (L): N 121.919 121.919 125.084 -3.165 RESID 149 (L): HA 4.948 4.948 4.305 0.643 RESID 149 (L): CA 53.188 53.188 54.595 -1.407 RESID 149 (L): CB 45.563 45.563 43.315 2.248 RESID 149 (L): H 7.665 7.665 7.698 -0.033 RESID 150 (V): N 121.919 121.919 114.680 7.239 RESID 150 (V): HA 4.591 4.591 4.487 0.104 RESID 150 (V): CA 58.216 58.216 57.953 0.264 RESID 150 (V): CB 34.491 34.491 33.062 1.429 RESID 150 (V): H 9.516 9.516 8.338 1.178 RESID 151 (P): HA 4.769 4.769 4.638 0.131 RESID 151 (P): CA 63.308 63.308 62.633 0.675 RESID 151 (P): CB 31.701 31.701 32.839 -1.138 RESID 152 (A): N 123.469 123.469 123.177 0.292 RESID 152 (A): HA 4.302 4.302 4.699 -0.397 RESID 152 (A): CA 52.261 52.261 52.281 -0.019 RESID 152 (A): CB 20.082 20.082 21.655 -1.573 RESID 152 (A): H 8.450 8.450 8.138 0.312 RESID 153 (G): N 102.053 102.053 107.021 -4.968 RESID 153 (G): CA 45.349 45.349 43.641 1.708 RESID 153 (G): H 8.112 8.112 7.584 0.528 RESID 154 (I): N 116.269 116.269 115.399 0.870 RESID 154 (I): HA 4.979 4.979 4.597 0.382 RESID 154 (I): CA 59.505 59.505 59.485 0.020 RESID 154 (I): CB 41.582 41.582 41.171 0.411 RESID 154 (I): H 6.960 6.960 7.918 -0.958 RESID 155 (N): N 122.369 122.369 119.259 3.110 RESID 155 (N): HA 5.460 5.460 5.207 0.253 RESID 155 (N): CA 51.908 51.908 51.709 0.199 RESID 155 (N): CB 42.687 42.687 42.357 0.330 RESID 155 (N): H 8.647 8.647 8.660 -0.013 RESID 156 (V): N 121.209 121.209 120.009 1.200 RESID 156 (V): HA 4.619 4.619 4.516 0.103 RESID 156 (V): CA 61.320 61.320 60.934 0.386 RESID 156 (V): CB 32.484 32.484 33.788 -1.304 RESID 156 (V): H 9.138 9.138 8.846 0.292 RESID 157 (V): N 123.122 123.122 120.302 2.820 RESID 157 (V): HA 4.352 4.352 4.586 -0.234 RESID 157 (V): CA 59.461 59.461 58.959 0.502 RESID 157 (V): CB 34.948 34.948 35.123 -0.175 RESID 157 (V): H 8.307 8.307 8.466 -0.159 RESID 158 (S): N 117.209 117.209 116.485 0.724 RESID 158 (S): HA 4.634 4.634 4.921 -0.287 RESID 158 (S): CA 58.404 58.404 53.855 4.550 RESID 158 (S): CB 62.493 62.493 64.537 -2.044 RESID 158 (S): H 8.989 8.989 8.137 0.852 RESID 159 (P): HA 4.665 4.665 4.685 -0.020 RESID 159 (P): CA 61.827 61.827 62.861 -1.034 RESID 159 (P): CB 27.797 27.797 30.064 -2.267 RESID 160 (K): N 123.495 123.495 120.502 2.993 RESID 160 (K): HA 4.381 4.381 4.265 0.116 RESID 160 (K): CA 54.045 54.045 54.456 -0.412 RESID 160 (K): CB 34.517 34.517 33.914 0.603 RESID 160 (K): H 8.182 8.182 8.260 -0.078 RESID 161 (H): HA 4.574 4.574 4.738 -0.164 RESID 161 (H): CA 55.931 55.931 55.440 0.491 RESID 161 (H): CB 30.982 30.982 30.073 0.909 RESID 161 (H): H 8.276 8.276 8.340 -0.064 RESID 162 (G): CA 45.330 45.330 44.788 0.542 RESID 162 (G): H 8.366 8.366 8.041 0.325 RESID 163 (Y): HA 4.166 4.166 4.807 -0.641 RESID 163 (Y): CA 59.090 59.090 57.066 2.025 RESID 163 (Y): CB 38.282 38.282 40.764 -2.482 RESID 163 (Y): H 8.396 8.396 8.359 0.037 RESID 164 (Q): N 125.333 125.333 121.399 3.934 RESID 164 (Q): HA 4.390 4.390 4.588 -0.198 RESID 164 (Q): CA 53.771 53.771 54.700 -0.929 RESID 164 (Q): CB 30.506 30.506 30.758 -0.252 RESID 164 (Q): H 7.442 7.442 8.494 -1.052 RESID 165 (K): N 124.316 124.316 121.363 2.953 RESID 165 (K): HA 4.068 4.068 4.161 -0.093 RESID 165 (K): CA 57.149 57.149 57.234 -0.085 RESID 165 (K): CB 31.809 31.809 33.023 -1.214 RESID 165 (K): H 8.743 8.743 8.660 0.083 RESID 166 (E): N 130.650 130.650 126.075 4.575 RESID 166 (E): HA 4.984 4.984 4.703 0.281 RESID 166 (E): CA 54.657 54.657 54.826 -0.169 RESID 166 (E): CB 33.976 33.976 32.487 1.489 RESID 166 (E): H 8.373 8.373 8.580 -0.207 RESID 167 (E): N 125.631 125.631 125.570 0.061 RESID 167 (E): HA 4.721 4.721 4.672 0.049 RESID 167 (E): CA 54.138 54.138 54.124 0.014 RESID 167 (E): CB 32.866 32.866 32.868 -0.002 RESID 167 (E): H 8.147 8.147 8.921 -0.774 RESID 168 (I): N 119.469 119.469 120.975 -1.506 RESID 168 (I): HA 5.014 5.014 4.927 0.087 RESID 168 (I): CA 59.756 59.756 59.642 0.113 RESID 168 (I): CB 40.697 40.697 39.137 1.560 RESID 168 (I): H 8.701 8.701 8.520 0.181 RESID 169 (M): N 126.600 126.600 127.662 -1.062 RESID 169 (M): HA 4.477 4.477 4.894 -0.417 RESID 169 (M): CA 53.990 53.990 54.270 -0.280 RESID 169 (M): CB 35.624 35.624 36.647 -1.023 RESID 169 (M): H 8.572 8.572 9.030 -0.458 RESID 170 (V): N 127.817 127.817 125.678 2.139 RESID 170 (V): HA 4.669 4.669 5.122 -0.453 RESID 170 (V): CA 61.385 61.385 60.435 0.950 RESID 170 (V): CB 32.155 32.155 33.286 -1.131 RESID 170 (V): H 8.467 8.467 8.302 0.165 RESID 171 (I): N 123.817 123.817 123.514 0.303 RESID 171 (I): HA 4.530 4.530 4.654 -0.124 RESID 171 (I): CA 59.261 59.261 59.332 -0.071 RESID 171 (I): CB 40.834 40.834 40.769 0.065 RESID 171 (I): H 8.670 8.670 8.221 0.449 RESID 172 (D): N 121.727 121.727 117.324 4.403 RESID 172 (D): HA 4.706 4.706 4.612 0.094 RESID 172 (D): CA 52.445 52.445 53.780 -1.335 RESID 172 (D): CB 40.420 40.420 41.080 -0.660 RESID 172 (D): H 8.338 8.338 8.397 -0.059 RESID 173 (E): N 117.527 117.527 120.001 -2.474 RESID 173 (E): HA 4.426 4.426 4.382 0.044 RESID 173 (E): CA 54.088 54.088 55.577 -1.489 RESID 173 (E): CB 33.002 33.002 30.950 2.052 RESID 173 (E): H 7.064 7.064 7.864 -0.800 RESID 174 (L): N 120.885 120.885 123.259 -2.374 RESID 174 (L): HA 4.222 4.222 4.364 -0.142 RESID 174 (L): CA 54.938 54.938 54.296 0.642 RESID 174 (L): CB 41.212 41.212 43.382 -2.170 RESID 174 (L): H 8.381 8.381 8.481 -0.100 RESID 175 (I): N 126.439 126.439 116.264 10.175 RESID 175 (I): HA 4.455 4.455 4.300 0.155 RESID 175 (I): CA 60.295 60.295 58.790 1.505 RESID 175 (I): CB 40.030 40.030 41.391 -1.361 RESID 175 (I): H 6.744 6.744 7.466 -0.722 RESID 176 (F): HA 4.624 4.624 4.645 -0.021 RESID 176 (F): CA 58.250 58.250 57.045 1.205 RESID 176 (F): H 8.446 8.446 8.432 0.014 RESID 177 (N): HA 4.710 4.710 4.808 -0.098 RESID 177 (N): CA 53.430 53.430 52.379 1.051 RESID 177 (N): CB 38.660 38.660 38.902 -0.242 RESID 177 (N): H 8.396 8.396 8.780 -0.384 RESID 178 (I): HA 3.921 3.921 4.008 -0.087 RESID 178 (I): H 8.286 8.286 8.316 -0.030 RESID 179 (N): HA 4.826 4.826 4.936 -0.110 RESID 179 (N): CA 53.430 53.430 53.536 -0.106 RESID 179 (N): CB 41.458 41.458 41.236 0.222 RESID 179 (N): H 8.552 8.552 9.096 -0.544 RESID 180 (T): N 109.911 109.911 113.181 -3.270 RESID 180 (T): HA 4.763 4.763 4.758 0.005 RESID 180 (T): CA 59.450 59.450 60.307 -0.857 RESID 180 (T): CB 73.234 73.234 72.076 1.158 RESID 180 (T): H 8.459 8.459 8.256 0.203 RESID 181 (K): N 126.333 126.333 121.177 5.156 RESID 181 (K): HA 3.870 3.870 4.023 -0.153 RESID 181 (K): CA 59.578 59.578 59.181 0.397 RESID 181 (K): CB 32.397 32.397 32.106 0.291 RESID 181 (K): H 9.532 9.532 8.702 0.830 RESID 182 (D): HA 4.624 4.624 4.370 0.254 RESID 182 (D): CA 57.144 57.144 57.615 -0.471 RESID 182 (D): CB 41.776 41.776 40.463 1.313 RESID 182 (D): H 8.445 8.445 8.502 -0.057 RESID 183 (D): N 121.015 121.015 120.025 0.990 RESID 183 (D): HA 4.549 4.549 4.311 0.238 RESID 183 (D): CA 56.970 56.970 57.263 -0.293 RESID 183 (D): CB 41.745 41.745 40.660 1.085 RESID 183 (D): H 7.791 7.791 7.691 0.100 RESID 184 (L): N 119.693 119.693 121.701 -2.008 RESID 184 (L): HA 3.958 3.958 3.979 -0.021 RESID 184 (L): CA 57.895 57.895 57.929 -0.034 RESID 184 (L): CB 41.418 41.418 41.803 -0.385 RESID 184 (L): H 7.540 7.540 7.796 -0.256 RESID 185 (K): N 118.302 118.302 119.783 -1.481 RESID 185 (K): HA 4.095 4.095 3.922 0.173 RESID 185 (K): CA 58.644 58.644 59.504 -0.860 RESID 185 (K): CB 31.609 31.609 32.213 -0.604 RESID 185 (K): H 7.488 7.488 8.214 -0.726 RESID 186 (L): N 120.756 120.756 120.347 0.409 RESID 186 (L): HA 4.065 4.065 3.949 0.116 RESID 186 (L): CA 57.496 57.496 57.746 -0.250 RESID 186 (L): CB 41.197 41.197 41.636 -0.439 RESID 186 (L): H 7.462 7.462 8.046 -0.584 RESID 187 (A): N 119.852 119.852 120.536 -0.684 RESID 187 (A): HA 3.778 3.778 3.809 -0.031 RESID 187 (A): CA 54.941 54.941 55.215 -0.274 RESID 187 (A): CB 19.228 19.228 18.118 1.110 RESID 187 (A): H 8.406 8.406 8.200 0.206 RESID 188 (E): N 115.977 115.977 119.396 -3.419 RESID 188 (E): HA 3.721 3.721 4.017 -0.296 RESID 188 (E): CA 59.852 59.852 58.726 1.126 RESID 188 (E): CB 29.545 29.545 29.001 0.544 RESID 188 (E): H 7.961 7.961 8.357 -0.396 RESID 189 (M): N 116.365 116.365 120.473 -4.108 RESID 189 (M): HA 4.070 4.070 4.091 -0.021 RESID 189 (M): CA 58.132 58.132 59.088 -0.956 RESID 189 (M): CB 32.095 32.095 32.516 -0.421 RESID 189 (M): H 7.425 7.425 7.784 -0.359 RESID 190 (L): N 119.569 119.569 119.866 -0.297 RESID 190 (L): HA 3.976 3.976 3.887 0.089 RESID 190 (L): CA 57.053 57.053 57.706 -0.653 RESID 190 (L): CB 42.070 42.070 41.311 0.759 RESID 190 (L): H 7.997 7.997 7.597 0.400 RESID 191 (L): N 119.445 119.445 118.590 0.855 RESID 191 (L): HA 4.097 4.097 3.887 0.210 RESID 191 (L): CA 56.930 56.930 57.701 -0.771 RESID 191 (L): CB 41.898 41.898 41.446 0.452 RESID 191 (L): H 8.042 8.042 7.777 0.265 RESID 192 (K): N 118.873 118.873 117.863 1.010 RESID 192 (K): HA 4.211 4.211 4.021 0.190 RESID 192 (K): CA 58.631 58.631 59.126 -0.495 RESID 192 (K): CB 32.149 32.149 32.417 -0.268 RESID 192 (K): H 7.810 7.810 7.856 -0.046 RESID 193 (K): HA 4.191 4.191 4.076 0.115 RESID 193 (K): CA 57.242 57.242 58.974 -1.732 RESID 193 (K): CB 32.283 32.283 32.347 -0.064 RESID 193 (K): H 8.189 8.189 7.973 0.216 RESID 194 (D): N 119.336 119.336 118.409 0.927 RESID 194 (D): HA 4.647 4.647 4.676 -0.029 RESID 194 (D): CA 54.426 54.426 55.274 -0.848 RESID 194 (D): CB 41.215 41.215 40.673 0.541 RESID 194 (D): H 7.893 7.893 7.890 0.003 RESID 195 (G): N 108.357 108.357 108.237 0.120 RESID 195 (G): CA 45.373 45.373 44.532 0.841 RESID 195 (G): H 8.015 8.015 7.615 0.400 N HA C CA CB H RESID 3 (A): -4.176 1.056 ----- -0.750 3.280 -0.211 RESID 4 (L): -3.164 -0.089 ----- -0.736 1.579 0.670 RESID 5 (I): -3.070 0.451 ----- -0.938 -0.079 0.115 RESID 6 (M): 0.165 -0.750 ----- 0.396 -0.275 0.346 RESID 7 (A): 3.570 0.029 ----- -0.082 -0.574 -0.553 RESID 8 (G): -6.173 ----- ----- 0.501 ----- 0.014 RESID 20 (P): ----- -0.189 ----- 1.240 0.013 ----- RESID 21 (L): -7.371 0.157 ----- -1.577 -0.066 -0.363 RESID 22 (I): 0.724 -0.295 ----- 1.159 0.685 0.314 RESID 23 (K): -3.643 -0.056 ----- -0.708 -0.139 -0.235 RESID 24 (L): -3.276 0.121 ----- -0.691 1.842 0.436 RESID 25 (C): ----- -0.247 ----- -0.011 -0.199 -0.693 RESID 26 (G): ----- ----- ----- 0.390 ----- 0.575 RESID 27 (R): -2.851 0.359 ----- -1.402 0.836 -0.386 RESID 28 (C): 4.112 -0.116 ----- -0.392 -1.231 -0.233 RESID 29 (L): 2.185 0.052 ----- 0.395 -0.519 0.253 RESID 30 (I): -6.650 0.545 ----- -1.468 0.180 1.020 RESID 31 (D): 3.819 -0.263 ----- -0.201 -0.700 0.250 RESID 32 (Y): -2.820 -0.113 ----- -0.984 -1.860 0.038 RESID 33 (V): 2.344 0.383 ----- -1.583 0.910 -0.293 RESID 34 (V): -2.728 -0.305 ----- -0.014 0.574 -0.407 RESID 35 (S): -5.461 -0.015 ----- -0.203 -0.089 -0.721 RESID 36 (P): ----- -0.091 ----- -0.187 -1.494 ----- RESID 37 (L): -1.043 -0.188 ----- 0.102 0.077 -0.591 RESID 38 (L): 0.702 -0.011 ----- -1.069 -0.021 -0.452 RESID 39 (K): -0.534 0.257 ----- -1.342 0.180 -0.838 RESID 40 (S): 0.054 0.273 ----- 0.416 0.990 -0.141 RESID 41 (K): -4.906 0.131 ----- -0.697 0.056 0.583 RESID 42 (V): 4.747 0.028 ----- 0.796 -0.858 0.597 RESID 43 (N): 0.292 0.225 ----- -0.381 -1.786 -0.596 RESID 44 (N): 1.455 -0.023 ----- -0.129 -1.611 -0.436 RESID 45 (I): 0.790 -0.323 ----- 1.589 2.690 -0.361 RESID 46 (F): -0.429 -0.064 ----- -0.892 -0.117 -0.071 RESID 47 (I): -3.727 -0.113 ----- 0.344 -0.114 -0.062 RESID 48 (A): -1.274 0.264 ----- -0.353 -0.444 -0.058 RESID 49 (T): -2.765 -0.833 ----- 0.172 -1.769 -0.341 RESID 50 (S): 0.328 -0.048 ----- 2.302 1.692 0.124 RESID 51 (P): ----- 0.022 ----- -0.480 -0.466 ----- RESID 52 (N): -3.781 -0.036 ----- -0.687 0.752 -0.475 RESID 53 (T): 0.524 -0.026 ----- -0.480 -0.049 0.216 RESID 54 (P): ----- -0.428 ----- 2.758 -0.370 ----- RESID 55 (K): 1.563 -0.278 ----- 1.190 -4.294 2.686 RESID 56 (T): 6.818 -0.218 ----- 1.253 -0.987 1.798 RESID 57 (K): 0.332 -0.331 ----- 0.146 -1.105 -0.217 RESID 58 (E): -0.807 -0.075 ----- -0.078 1.002 -1.207 RESID 59 (Y): -1.277 0.117 ----- -0.427 -0.043 0.516 RESID 60 (I): 0.000 0.095 ----- -2.506 -1.712 -0.159 RESID 61 (N): -2.998 0.151 ----- -1.814 -0.346 -0.359 RESID 62 (S): -2.916 0.190 ----- -1.328 0.478 -0.073 RESID 63 (A): -1.173 0.109 ----- -0.185 -0.088 0.896 RESID 64 (Y): -2.842 0.106 ----- 0.540 -0.362 -0.247 RESID 65 (K): -1.087 -0.224 ----- -0.471 -0.435 -0.803 RESID 66 (D): -2.318 -0.046 ----- 0.906 -0.650 0.147 RESID 67 (Y): 1.539 0.287 ----- -0.454 -0.630 0.027 RESID 68 (K): ----- -0.030 ----- -0.196 -1.074 -0.515 RESID 69 (N): -3.229 -0.129 ----- -0.178 -2.243 0.283 RESID 70 (I): -2.106 0.315 ----- -0.569 -0.286 -0.483 RESID 71 (V): -0.476 -0.016 ----- -0.148 0.394 -0.667 RESID 72 (V): -0.793 0.219 ----- 0.738 -1.226 0.204 RESID 73 (I): 0.827 -0.331 ----- 0.464 -1.053 -0.044 RESID 74 (D): 0.546 -0.805 ----- 0.783 -1.208 -0.175 RESID 75 (T): -3.732 0.102 ----- -0.596 1.041 -0.438 RESID 76 (S): -2.385 -0.094 ----- 0.662 -0.036 1.413 RESID 77 (G): 0.091 ----- ----- -0.369 ----- 0.008 RESID 78 (K): -2.286 -0.119 ----- -0.553 0.124 0.736 RESID 79 (G): -0.361 ----- ----- 0.292 ----- -0.955 RESID 80 (Y): ----- -0.037 ----- -0.330 -0.415 0.259 RESID 81 (I): 2.848 -0.133 ----- -2.028 -0.479 -0.363 RESID 82 (E): 0.001 -0.038 ----- 0.699 -0.387 0.772 RESID 83 (D): -0.360 0.011 ----- -0.173 -1.618 0.277 RESID 84 (L): 1.463 -0.268 ----- 0.597 0.470 0.407 RESID 85 (N): -1.436 0.097 ----- -0.958 -0.125 -0.263 RESID 86 (E): -2.128 0.178 ----- -0.808 0.750 -0.379 RESID 87 (C): -2.367 0.232 ----- -3.967 1.262 -0.708 RESID 88 (I): 0.035 -0.643 ----- 1.325 1.155 -1.189 RESID 89 (G): -4.505 ----- ----- -1.239 ----- 0.278 RESID 90 (Y): -2.941 -0.419 ----- -2.163 -1.996 0.080 RESID 91 (F): 1.018 0.204 ----- -1.588 2.882 -0.252 RESID 92 (S): ----- 0.062 ----- ----- ----- -0.031 RESID 93 (E): 0.684 0.146 ----- 0.516 -0.839 0.145 RESID 94 (P): ----- 0.266 ----- 0.674 -0.734 ----- RESID 95 (F): 2.665 0.013 ----- -0.996 0.888 0.456 RESID 96 (L): -0.610 -0.323 ----- 0.574 1.022 -0.811 RESID 97 (V): 0.496 0.472 ----- 0.014 0.266 0.366 RESID 98 (V): 2.558 0.178 ----- -0.056 0.022 0.972 RESID 99 (S): 2.537 -0.313 ----- 1.261 -1.113 -0.846 RESID 100 (S): -7.407 -0.167 ----- -2.382 0.461 -1.452 RESID 101 (D): -1.718 -0.097 ----- -0.444 0.884 -0.386 RESID 102 (L): -4.012 0.212 ----- -1.297 1.826 -1.002 RESID 103 (I): ----- 0.142 ----- ----- ----- 0.151 RESID 104 (N): ----- 0.203 ----- 0.005 -0.362 -0.442 RESID 105 (L): ----- 0.696 ----- -2.677 4.075 -0.136 RESID 106 (K): ----- -0.135 ----- -0.356 0.206 0.663 RESID 107 (S): 3.188 -0.097 ----- -4.045 ----- 0.118 RESID 108 (K): -1.413 -0.183 ----- 0.610 -0.084 -1.935 RESID 109 (I): -2.741 0.087 ----- -1.919 0.008 -0.285 RESID 110 (I): -0.604 -0.053 ----- -1.327 -0.247 -1.046 RESID 111 (N): -1.185 -0.157 ----- -0.713 -1.607 0.790 RESID 112 (S): -2.237 0.057 ----- -0.345 -0.168 -0.236 RESID 113 (I): 2.992 -0.333 ----- 1.694 1.521 -0.546 RESID 114 (V): -1.587 -0.326 ----- -0.281 1.027 -0.152 RESID 115 (D): -4.869 0.219 ----- -0.900 -1.006 0.134 RESID 116 (Y): 0.646 -0.037 ----- -0.450 -0.188 0.075 RESID 117 (F): -1.970 -0.203 ----- 0.612 -0.770 -0.225 RESID 118 (Y): -3.464 0.130 ----- 0.719 -0.420 -0.930 RESID 119 (C): 1.625 0.081 ----- -2.019 -0.937 0.032 RESID 120 (I): -1.017 0.264 ----- -2.035 -0.701 0.343 RESID 121 (K): 0.271 -0.406 ----- -1.952 0.163 -0.004 RESID 122 (A): -2.949 0.000 ----- -0.900 -0.465 -0.796 RESID 123 (K): -1.580 0.047 ----- -0.848 0.109 -0.445 RESID 124 (T): -4.052 -0.129 ----- -1.348 -0.497 0.464 RESID 125 (P): ----- 0.240 ----- 0.062 0.151 ----- RESID 126 (D): -2.067 -0.027 ----- -2.295 -1.442 -0.082 RESID 127 (V): 0.879 -0.465 ----- 2.007 0.749 0.122 RESID 128 (E): -0.720 -0.331 ----- 0.003 1.996 0.092 RESID 129 (A): -0.134 -0.172 ----- -0.342 -0.157 0.111 RESID 130 (L): -0.165 0.032 ----- -1.343 2.064 0.296 RESID 131 (A): 3.278 0.033 ----- -0.292 -2.653 -0.254 RESID 132 (V): -1.570 -0.420 ----- 1.117 -1.791 -0.632 RESID 133 (M): 2.316 0.172 ----- -1.280 0.570 0.261 RESID 134 (I): 5.615 0.439 ----- -0.606 1.664 0.765 RESID 135 (P): ----- 0.115 ----- 0.394 -0.048 ----- RESID 136 (K): -0.116 0.104 ----- -0.944 -0.145 -0.381 RESID 137 (E): -0.351 -0.023 ----- -0.368 -0.899 0.668 RESID 138 (K): 0.033 -0.006 ----- -1.403 0.093 0.301 RESID 139 (Y): -1.211 0.167 ----- -1.284 1.921 -0.299 RESID 140 (P): ----- 0.004 ----- 0.758 2.022 ----- RESID 141 (N): -0.173 0.284 ----- -2.045 0.871 -0.881 RESID 142 (P): ----- 0.101 ----- -0.394 -0.474 ----- RESID 143 (S): ----- ----- ----- ----- ----- -0.661 RESID 145 (D): ----- 0.211 ----- -2.413 0.116 0.347 RESID 146 (F): ----- 0.415 ----- -0.243 ----- 0.628 RESID 147 (N): ----- -0.029 ----- 0.823 -0.085 0.075 RESID 148 (G): ----- ----- ----- -0.430 ----- 1.014 RESID 149 (L): -3.165 0.643 ----- -1.407 2.248 -0.033 RESID 150 (V): 7.239 0.104 ----- 0.264 1.429 1.178 RESID 151 (P): ----- 0.131 ----- 0.675 -1.138 ----- RESID 152 (A): 0.292 -0.397 ----- -0.019 -1.573 0.312 RESID 153 (G): -4.968 ----- ----- 1.708 ----- 0.528 RESID 154 (I): 0.870 0.382 ----- 0.020 0.411 -0.958 RESID 155 (N): 3.110 0.253 ----- 0.199 0.330 -0.013 RESID 156 (V): 1.200 0.103 ----- 0.386 -1.304 0.292 RESID 157 (V): 2.820 -0.234 ----- 0.502 -0.175 -0.159 RESID 158 (S): 0.724 -0.287 ----- 4.550 -2.044 0.852 RESID 159 (P): ----- -0.020 ----- -1.034 -2.267 ----- RESID 160 (K): 2.993 0.116 ----- -0.412 0.603 -0.078 RESID 161 (H): ----- -0.164 ----- 0.491 0.909 -0.064 RESID 162 (G): ----- ----- ----- 0.542 ----- 0.325 RESID 163 (Y): ----- -0.641 ----- 2.025 -2.482 0.037 RESID 164 (Q): 3.934 -0.198 ----- -0.929 -0.252 -1.052 RESID 165 (K): 2.953 -0.093 ----- -0.085 -1.214 0.083 RESID 166 (E): 4.575 0.281 ----- -0.169 1.489 -0.207 RESID 167 (E): 0.061 0.049 ----- 0.014 -0.002 -0.774 RESID 168 (I): -1.506 0.087 ----- 0.113 1.560 0.181 RESID 169 (M): -1.062 -0.417 ----- -0.280 -1.023 -0.458 RESID 170 (V): 2.139 -0.453 ----- 0.950 -1.131 0.165 RESID 171 (I): 0.303 -0.124 ----- -0.071 0.065 0.449 RESID 172 (D): 4.403 0.094 ----- -1.335 -0.660 -0.059 RESID 173 (E): -2.474 0.044 ----- -1.489 2.052 -0.800 RESID 174 (L): -2.374 -0.142 ----- 0.642 -2.170 -0.100 RESID 175 (I): 10.175 0.155 ----- 1.505 -1.361 -0.722 RESID 176 (F): ----- -0.021 ----- 1.205 ----- 0.014 RESID 177 (N): ----- -0.098 ----- 1.051 -0.242 -0.384 RESID 178 (I): ----- -0.087 ----- ----- ----- -0.030 RESID 179 (N): ----- -0.110 ----- -0.106 0.222 -0.544 RESID 180 (T): -3.270 0.005 ----- -0.857 1.158 0.203 RESID 181 (K): 5.156 -0.153 ----- 0.397 0.291 0.830 RESID 182 (D): ----- 0.254 ----- -0.471 1.313 -0.057 RESID 183 (D): 0.990 0.238 ----- -0.293 1.085 0.100 RESID 184 (L): -2.008 -0.021 ----- -0.034 -0.385 -0.256 RESID 185 (K): -1.481 0.173 ----- -0.860 -0.604 -0.726 RESID 186 (L): 0.409 0.116 ----- -0.250 -0.439 -0.584 RESID 187 (A): -0.684 -0.031 ----- -0.274 1.110 0.206 RESID 188 (E): -3.419 -0.296 ----- 1.126 0.544 -0.396 RESID 189 (M): -4.108 -0.021 ----- -0.956 -0.421 -0.359 RESID 190 (L): -0.297 0.089 ----- -0.653 0.759 0.400 RESID 191 (L): 0.855 0.210 ----- -0.771 0.452 0.265 RESID 192 (K): 1.010 0.190 ----- -0.495 -0.268 -0.046 RESID 193 (K): ----- 0.115 ----- -1.732 -0.064 0.216 RESID 194 (D): 0.927 -0.029 ----- -0.848 0.541 0.003 RESID 195 (G): 0.120 ----- ----- 0.841 ----- 0.400 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 148 Average Difference: 0.408 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 190 Average Difference: 0.004 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 178 Average Difference: 0.261 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 166 Average Difference: 0.052 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 171 Average Difference: 0.045 +/- 0.596 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 129.376 129.376 123.930 5.446 RESID 2 (D): HA 5.596 5.596 5.347 0.249 RESID 2 (D): CA 53.836 53.836 53.628 0.208 RESID 2 (D): CB 43.829 43.829 45.339 -1.510 RESID 2 (D): H 9.699 9.699 8.334 1.365 RESID 3 (A): N 118.044 118.044 121.820 -3.776 RESID 3 (A): HA 5.754 5.754 4.731 1.023 RESID 3 (A): CA 49.866 49.866 50.671 -0.805 RESID 3 (A): CB 24.963 24.963 21.841 3.122 RESID 3 (A): H 8.944 8.944 9.181 -0.237 RESID 4 (L): N 123.662 123.662 126.488 -2.826 RESID 4 (L): HA 5.504 5.504 5.552 -0.048 RESID 4 (L): CA 52.626 52.626 53.471 -0.845 RESID 4 (L): CB 45.856 45.856 45.147 0.709 RESID 4 (L): H 9.674 9.674 9.034 0.640 RESID 5 (I): N 124.004 124.004 127.115 -3.111 RESID 5 (I): HA 4.879 4.879 4.473 0.406 RESID 5 (I): CA 59.366 59.366 60.116 -0.750 RESID 5 (I): CB 38.715 38.715 38.916 -0.201 RESID 5 (I): H 9.470 9.470 9.274 0.196 RESID 6 (M): N 126.181 126.181 129.030 -2.849 RESID 6 (M): HA 4.594 4.594 4.766 -0.172 RESID 6 (M): CA 54.699 54.699 55.337 -0.637 RESID 6 (M): CB 32.126 32.126 32.485 -0.359 RESID 6 (M): H 8.631 8.631 8.833 -0.202 RESID 7 (A): N 130.960 130.960 130.031 0.929 RESID 7 (A): HA 4.756 4.756 4.798 -0.042 RESID 7 (A): CA 51.103 51.103 51.034 0.069 RESID 7 (A): CB 19.036 19.036 19.660 -0.624 RESID 7 (A): H 8.401 8.401 8.507 -0.106 RESID 8 (G): N 104.612 104.612 110.632 -6.020 RESID 8 (G): CA 45.373 45.373 45.860 -0.487 RESID 8 (G): H 8.134 8.134 7.988 0.146 RESID 20 (P): HA 4.249 4.249 4.393 -0.144 RESID 20 (P): CA 65.266 65.266 65.124 0.142 RESID 20 (P): CB 32.111 32.111 31.764 0.347 RESID 21 (L): N 109.333 109.333 115.942 -6.609 RESID 21 (L): HA 4.285 4.285 4.235 0.050 RESID 21 (L): CA 52.514 52.514 53.571 -1.057 RESID 21 (L): CB 41.059 41.059 41.288 -0.229 RESID 21 (L): H 7.497 7.497 7.836 -0.339 RESID 22 (I): N 122.694 122.694 121.885 0.809 RESID 22 (I): HA 3.625 3.625 3.950 -0.325 RESID 22 (I): CA 62.818 62.818 61.627 1.191 RESID 22 (I): CB 38.046 38.046 37.620 0.427 RESID 22 (I): H 7.550 7.550 7.379 0.171 RESID 23 (K): N 124.165 124.165 127.950 -3.785 RESID 23 (K): HA 4.634 4.634 4.705 -0.071 RESID 23 (K): CA 55.008 55.008 55.412 -0.404 RESID 23 (K): CB 33.136 33.136 33.098 0.038 RESID 23 (K): H 7.973 7.973 8.311 -0.338 RESID 24 (L): N 124.041 124.041 128.074 -4.033 RESID 24 (L): HA 4.688 4.688 4.673 0.015 RESID 24 (L): CA 53.800 53.800 54.239 -0.439 RESID 24 (L): CB 44.599 44.599 43.582 1.017 RESID 24 (L): H 9.010 9.010 9.199 -0.189 RESID 25 (C): HA 3.989 3.989 4.174 -0.185 RESID 25 (C): CA 59.797 59.797 60.347 -0.550 RESID 25 (C): CB 26.086 26.086 26.305 -0.219 RESID 25 (C): H 8.445 8.445 9.313 -0.868 RESID 26 (G): CA 45.369 45.369 44.945 0.424 RESID 26 (G): H 8.564 8.564 8.169 0.395 RESID 27 (R): N 119.594 119.594 121.824 -2.230 RESID 27 (R): HA 4.829 4.829 4.522 0.307 RESID 27 (R): CA 53.755 53.755 54.456 -0.702 RESID 27 (R): CB 32.609 32.609 32.299 0.310 RESID 27 (R): H 7.601 7.601 8.144 -0.543 RESID 28 (C): N 121.233 121.233 117.278 3.955 RESID 28 (C): HA 4.372 4.372 4.599 -0.227 RESID 28 (C): CA 59.667 59.667 59.929 -0.262 RESID 28 (C): CB 27.708 27.708 28.686 -0.977 RESID 28 (C): H 8.541 8.541 8.702 -0.161 RESID 29 (L): N 124.858 124.858 122.677 2.181 RESID 29 (L): HA 4.244 4.244 4.214 0.030 RESID 29 (L): CA 58.820 58.820 58.297 0.523 RESID 29 (L): CB 41.126 41.126 41.777 -0.651 RESID 29 (L): H 8.727 8.727 8.276 0.451 RESID 30 (I): N 113.730 113.730 120.284 -6.554 RESID 30 (I): HA 4.280 4.280 3.704 0.576 RESID 30 (I): CA 63.425 63.425 64.894 -1.469 RESID 30 (I): CB 38.230 38.230 37.942 0.288 RESID 30 (I): H 8.965 8.965 8.493 0.472 RESID 31 (D): N 123.420 123.420 120.197 3.223 RESID 31 (D): HA 4.398 4.398 4.587 -0.189 RESID 31 (D): CA 57.632 57.632 57.619 0.013 RESID 31 (D): CB 40.161 40.161 40.619 -0.458 RESID 31 (D): H 8.086 8.086 7.827 0.259 RESID 32 (Y): N 116.041 116.041 119.041 -3.000 RESID 32 (Y): HA 4.141 4.141 4.336 -0.195 RESID 32 (Y): CA 61.150 61.150 60.565 0.585 RESID 32 (Y): CB 36.828 36.828 38.201 -1.373 RESID 32 (Y): H 8.007 8.007 7.953 0.054 RESID 33 (V): N 119.618 119.618 117.852 1.766 RESID 33 (V): HA 4.027 4.027 3.671 0.356 RESID 33 (V): CA 64.307 64.307 66.304 -1.997 RESID 33 (V): CB 33.005 33.005 31.844 1.161 RESID 33 (V): H 7.584 7.584 8.128 -0.544 RESID 34 (V): N 117.527 117.527 120.006 -2.479 RESID 34 (V): HA 3.197 3.197 3.632 -0.435 RESID 34 (V): CA 67.025 67.025 66.306 0.719 RESID 34 (V): CB 31.977 31.977 30.694 1.283 RESID 34 (V): H 8.127 8.127 8.372 -0.245 RESID 35 (S): N 110.295 110.295 115.888 -5.593 RESID 35 (S): HA 4.202 4.202 4.348 -0.146 RESID 35 (S): CA 64.005 64.005 64.107 -0.102 RESID 35 (S): CB 60.590 60.590 60.921 -0.331 RESID 35 (S): H 7.718 7.718 8.479 -0.761 RESID 36 (P): HA 4.292 4.292 4.369 -0.077 RESID 36 (P): CA 65.311 65.311 65.579 -0.269 RESID 36 (P): CB 30.416 30.416 31.557 -1.141 RESID 37 (L): N 117.720 117.720 118.870 -1.150 RESID 37 (L): HA 3.907 3.907 4.097 -0.190 RESID 37 (L): CA 57.736 57.736 57.711 0.025 RESID 37 (L): CB 41.692 41.692 41.557 0.135 RESID 37 (L): H 6.761 6.761 7.336 -0.575 RESID 38 (L): N 121.961 121.961 119.349 2.612 RESID 38 (L): HA 4.020 4.020 4.026 -0.006 RESID 38 (L): CA 57.149 57.149 57.654 -0.506 RESID 38 (L): CB 42.207 42.207 42.242 -0.035 RESID 38 (L): H 8.318 8.318 8.545 -0.227 RESID 39 (K): N 115.820 115.820 115.712 0.108 RESID 39 (K): HA 4.432 4.432 4.183 0.249 RESID 39 (K): CA 55.708 55.708 57.162 -1.454 RESID 39 (K): CB 32.728 32.728 32.519 0.209 RESID 39 (K): H 6.960 6.960 7.768 -0.808 RESID 40 (S): N 117.398 117.398 117.334 0.064 RESID 40 (S): HA 4.702 4.702 4.446 0.256 RESID 40 (S): CA 58.644 58.644 58.319 0.325 RESID 40 (S): CB 65.644 65.644 64.627 1.017 RESID 40 (S): H 7.501 7.501 7.657 -0.156 RESID 41 (K): N 114.948 114.948 119.618 -4.670 RESID 41 (K): HA 4.421 4.421 4.319 0.102 RESID 41 (K): CA 56.001 56.001 56.604 -0.603 RESID 41 (K): CB 32.160 32.160 32.136 0.024 RESID 41 (K): H 9.057 9.057 8.491 0.566 RESID 42 (V): N 121.283 121.283 116.053 5.230 RESID 42 (V): HA 4.293 4.293 4.195 0.098 RESID 42 (V): CA 62.265 62.265 61.864 0.401 RESID 42 (V): CB 31.859 31.859 32.321 -0.462 RESID 42 (V): H 7.920 7.920 7.356 0.564 RESID 43 (N): N 122.386 122.386 122.815 -0.429 RESID 43 (N): HA 4.881 4.881 4.609 0.272 RESID 43 (N): CA 54.629 54.629 55.098 -0.469 RESID 43 (N): CB 38.734 38.734 40.370 -1.636 RESID 43 (N): H 8.334 8.334 9.059 -0.725 RESID 44 (N): N 117.830 117.830 116.269 1.561 RESID 44 (N): HA 4.968 4.968 4.932 0.036 RESID 44 (N): CA 52.541 52.541 52.536 0.005 RESID 44 (N): CB 40.729 40.729 42.181 -1.452 RESID 44 (N): H 8.420 8.420 8.238 0.182 RESID 45 (I): N 121.083 121.083 120.390 0.693 RESID 45 (I): HA 4.419 4.419 4.693 -0.274 RESID 45 (I): CA 60.335 60.335 58.703 1.632 RESID 45 (I): CB 40.300 40.300 37.358 2.942 RESID 45 (I): H 8.617 8.617 8.954 -0.337 RESID 46 (F): N 126.956 126.956 127.422 -0.466 RESID 46 (F): HA 5.383 5.383 5.411 -0.028 RESID 46 (F): CA 55.166 55.166 56.104 -0.938 RESID 46 (F): CB 40.822 40.822 40.765 0.057 RESID 46 (F): H 9.487 9.487 9.575 -0.088 RESID 47 (I): N 121.877 121.877 125.758 -3.881 RESID 47 (I): HA 4.689 4.689 4.795 -0.106 RESID 47 (I): CA 60.513 60.513 60.260 0.253 RESID 47 (I): CB 39.388 39.388 39.490 -0.102 RESID 47 (I): H 9.123 9.123 9.256 -0.133 RESID 48 (A): N 130.572 130.572 131.754 -1.182 RESID 48 (A): HA 5.133 5.133 4.897 0.236 RESID 48 (A): CA 50.586 50.586 51.000 -0.414 RESID 48 (A): CB 19.697 19.697 20.075 -0.378 RESID 48 (A): H 8.909 8.909 8.907 0.002 RESID 49 (T): N 112.361 112.361 113.961 -1.600 RESID 49 (T): HA 4.351 4.351 5.041 -0.690 RESID 49 (T): CA 60.038 60.038 59.716 0.322 RESID 49 (T): CB 70.350 70.350 72.210 -1.859 RESID 49 (T): H 8.479 8.479 8.839 -0.360 RESID 50 (S): N 117.929 117.929 114.034 3.895 RESID 50 (S): HA 5.504 5.504 5.434 0.070 RESID 50 (S): CA 57.173 57.173 54.786 2.387 RESID 50 (S): CB 66.004 66.004 65.144 0.860 RESID 50 (S): H 8.224 8.224 8.105 0.119 RESID 51 (P): HA 4.448 4.448 4.408 0.040 RESID 51 (P): CA 64.248 64.248 65.210 -0.962 RESID 51 (P): CB 31.454 31.454 31.665 -0.211 RESID 52 (N): N 111.328 111.328 113.890 -2.562 RESID 52 (N): HA 4.715 4.715 4.739 -0.024 RESID 52 (N): CA 53.674 53.674 54.784 -1.110 RESID 52 (N): CB 39.388 39.388 38.927 0.461 RESID 52 (N): H 8.126 8.126 8.551 -0.425 RESID 53 (T): N 111.069 111.069 110.318 0.751 RESID 53 (T): HA 4.785 4.785 4.789 -0.004 RESID 53 (T): CA 58.435 58.435 59.349 -0.914 RESID 53 (T): CB 69.350 69.350 69.564 -0.214 RESID 53 (T): H 8.015 8.015 7.810 0.205 RESID 54 (P): HA 4.504 4.504 4.984 -0.480 RESID 54 (P): CA 65.108 65.108 62.267 2.841 RESID 54 (P): CB 31.351 31.351 32.191 -0.840 RESID 55 (K): N 123.727 123.727 122.346 1.381 RESID 55 (K): HA 4.165 4.165 4.474 -0.309 RESID 55 (K): CA 58.635 58.635 57.358 1.277 RESID 55 (K): CB 30.000 30.000 33.878 -3.878 RESID 55 (K): H 10.670 10.670 7.920 2.750 RESID 56 (T): N 125.333 125.333 118.654 6.679 RESID 56 (T): HA 3.891 3.891 4.063 -0.172 RESID 56 (T): CA 68.413 68.413 67.933 0.480 RESID 56 (T): CB 67.546 67.546 68.585 -1.039 RESID 56 (T): H 9.850 9.850 8.114 1.736 RESID 57 (K): N 121.681 121.681 121.294 0.387 RESID 57 (K): HA 3.710 3.710 3.941 -0.231 RESID 57 (K): CA 60.784 60.784 60.159 0.625 RESID 57 (K): CB 31.427 31.427 32.091 -0.664 RESID 57 (K): H 7.489 7.489 7.705 -0.216 RESID 58 (E): N 116.752 116.752 117.612 -0.860 RESID 58 (E): HA 3.992 3.992 4.084 -0.092 RESID 58 (E): CA 59.122 59.122 58.969 0.153 RESID 58 (E): CB 29.750 29.750 28.686 1.065 RESID 58 (E): H 7.508 7.508 8.220 -0.712 RESID 59 (Y): N 120.756 120.756 122.024 -1.268 RESID 59 (Y): HA 4.283 4.283 4.201 0.082 RESID 59 (Y): CA 61.114 61.114 61.495 -0.381 RESID 59 (Y): CB 38.810 38.810 38.992 -0.182 RESID 59 (Y): H 8.565 8.565 7.881 0.684 RESID 60 (I): N 119.251 119.251 119.590 -0.339 RESID 60 (I): HA 3.516 3.516 3.411 0.105 RESID 60 (I): CA 63.139 63.139 65.608 -2.469 RESID 60 (I): CB 35.996 35.996 37.768 -1.772 RESID 60 (I): H 8.588 8.588 8.671 -0.083 RESID 61 (N): N 115.246 115.246 118.003 -2.757 RESID 61 (N): HA 4.425 4.425 4.357 0.068 RESID 61 (N): CA 54.931 54.931 56.431 -1.500 RESID 61 (N): CB 38.275 38.275 38.387 -0.112 RESID 61 (N): H 7.901 7.901 8.335 -0.434 RESID 62 (S): N 112.103 112.103 114.827 -2.724 RESID 62 (S): HA 4.418 4.418 4.219 0.199 RESID 62 (S): CA 59.613 59.613 61.226 -1.613 RESID 62 (S): CB 63.530 63.530 63.036 0.494 RESID 62 (S): H 7.519 7.519 7.449 0.070 RESID 63 (A): N 123.469 123.469 124.666 -1.197 RESID 63 (A): HA 3.896 3.896 3.825 0.071 RESID 63 (A): CA 54.030 54.030 54.090 -0.060 RESID 63 (A): CB 18.255 18.255 18.299 -0.044 RESID 63 (A): H 8.785 8.785 7.634 1.151 RESID 64 (Y): N 113.136 113.136 115.068 -1.932 RESID 64 (Y): HA 4.832 4.832 4.762 0.070 RESID 64 (Y): CA 57.011 57.011 56.037 0.974 RESID 64 (Y): CB 36.310 36.310 36.951 -0.641 RESID 64 (Y): H 7.741 7.741 7.953 -0.212 RESID 65 (K): N 119.743 119.743 120.241 -0.498 RESID 65 (K): HA 4.075 4.075 4.253 -0.178 RESID 65 (K): CA 58.575 58.575 58.805 -0.230 RESID 65 (K): CB 31.809 31.809 32.333 -0.523 RESID 65 (K): H 6.710 6.710 7.375 -0.665 RESID 66 (D): N 116.236 116.236 116.580 -0.344 RESID 66 (D): HA 4.518 4.518 4.538 -0.020 RESID 66 (D): CA 54.885 54.885 53.387 1.498 RESID 66 (D): CB 40.148 40.148 40.977 -0.829 RESID 66 (D): H 8.464 8.464 8.167 0.297 RESID 67 (Y): N 120.165 120.165 117.084 3.081 RESID 67 (Y): HA 4.556 4.556 4.334 0.222 RESID 67 (Y): CA 57.157 57.157 58.171 -1.014 RESID 67 (Y): CB 37.435 37.435 38.405 -0.970 RESID 67 (Y): H 7.772 7.772 7.757 0.015 RESID 68 (K): HA 4.215 4.215 4.214 0.001 RESID 68 (K): CA 57.142 57.142 57.157 -0.015 RESID 68 (K): CB 31.845 31.845 32.346 -0.501 RESID 68 (K): H 8.189 8.189 8.688 -0.499 RESID 69 (N): N 113.782 113.782 116.366 -2.584 RESID 69 (N): HA 4.570 4.570 4.737 -0.167 RESID 69 (N): CA 52.516 52.516 52.945 -0.429 RESID 69 (N): CB 36.781 36.781 38.646 -1.865 RESID 69 (N): H 8.694 8.694 8.236 0.458 RESID 70 (I): N 119.594 119.594 121.543 -1.949 RESID 70 (I): HA 4.926 4.926 4.481 0.445 RESID 70 (I): CA 60.076 60.076 60.905 -0.829 RESID 70 (I): CB 38.398 38.398 38.032 0.366 RESID 70 (I): H 7.065 7.065 7.515 -0.450 RESID 71 (V): N 128.247 128.247 128.306 -0.059 RESID 71 (V): HA 4.129 4.129 3.999 0.130 RESID 71 (V): CA 60.411 60.411 60.573 -0.162 RESID 71 (V): CB 35.334 35.334 35.177 0.157 RESID 71 (V): H 8.254 8.254 8.979 -0.725 RESID 72 (V): N 126.351 126.351 127.388 -1.037 RESID 72 (V): HA 4.757 4.757 4.668 0.089 RESID 72 (V): CA 61.504 61.504 60.405 1.099 RESID 72 (V): CB 32.003 32.003 32.962 -0.960 RESID 72 (V): H 8.400 8.400 8.152 0.248 RESID 73 (I): N 125.755 125.755 124.846 0.909 RESID 73 (I): HA 4.300 4.300 4.657 -0.357 RESID 73 (I): CA 59.410 59.410 59.190 0.220 RESID 73 (I): CB 41.035 41.035 41.388 -0.353 RESID 73 (I): H 8.918 8.918 9.127 -0.209 RESID 74 (D): N 122.997 122.997 124.125 -1.128 RESID 74 (D): HA 4.940 4.940 5.612 -0.672 RESID 74 (D): CA 53.782 53.782 53.050 0.732 RESID 74 (D): CB 42.226 42.226 42.812 -0.586 RESID 74 (D): H 8.118 8.118 8.453 -0.335 RESID 75 (T): N 114.040 114.040 117.605 -3.565 RESID 75 (T): HA 4.825 4.825 4.647 0.178 RESID 75 (T): CA 59.764 59.764 60.683 -0.919 RESID 75 (T): CB 71.822 71.822 69.875 1.947 RESID 75 (T): H 8.584 8.584 8.686 -0.102 RESID 76 (S): N 115.619 115.619 118.316 -2.697 RESID 76 (S): HA 4.285 4.285 4.268 0.017 RESID 76 (S): CA 60.943 60.943 60.109 0.834 RESID 76 (S): CB 62.652 62.652 62.682 -0.030 RESID 76 (S): H 10.293 10.293 8.905 1.388 RESID 77 (G): N 111.069 111.069 110.249 0.820 RESID 77 (G): CA 47.014 47.014 46.980 0.034 RESID 77 (G): H 8.437 8.437 8.430 0.007 RESID 78 (K): N 120.110 120.110 122.790 -2.680 RESID 78 (K): HA 4.084 4.084 4.070 0.014 RESID 78 (K): CA 57.171 57.171 57.701 -0.530 RESID 78 (K): CB 32.535 32.535 32.553 -0.018 RESID 78 (K): H 8.821 8.821 7.957 0.864 RESID 79 (G): N 105.830 105.830 106.534 -0.704 RESID 79 (G): CA 44.618 44.618 44.175 0.443 RESID 79 (G): H 7.314 7.314 8.360 -1.046 RESID 80 (Y): HA 4.088 4.088 4.188 -0.100 RESID 80 (Y): CA 62.555 62.555 61.875 0.680 RESID 80 (Y): CB 38.501 38.501 38.786 -0.285 RESID 80 (Y): H 8.804 8.804 8.961 -0.157 RESID 81 (I): N 117.442 117.442 114.197 3.245 RESID 81 (I): HA 3.616 3.616 3.912 -0.296 RESID 81 (I): CA 62.719 62.719 64.171 -1.452 RESID 81 (I): CB 36.908 36.908 37.587 -0.679 RESID 81 (I): H 8.205 8.205 8.146 0.059 RESID 82 (E): N 121.402 121.402 121.901 -0.499 RESID 82 (E): HA 3.909 3.909 3.952 -0.043 RESID 82 (E): CA 60.528 60.528 59.950 0.578 RESID 82 (E): CB 28.496 28.496 28.846 -0.350 RESID 82 (E): H 8.804 8.804 8.182 0.622 RESID 83 (D): N 120.627 120.627 120.664 -0.037 RESID 83 (D): HA 4.425 4.425 4.410 0.015 RESID 83 (D): CA 57.025 57.025 57.123 -0.098 RESID 83 (D): CB 39.565 39.565 41.139 -1.574 RESID 83 (D): H 8.672 8.672 8.322 0.350 RESID 84 (L): N 122.103 122.103 121.071 1.032 RESID 84 (L): HA 3.726 3.726 3.967 -0.241 RESID 84 (L): CA 58.644 58.644 58.075 0.570 RESID 84 (L): CB 41.418 41.418 41.139 0.279 RESID 84 (L): H 8.355 8.355 7.942 0.413 RESID 85 (N): N 116.365 116.365 117.488 -1.123 RESID 85 (N): HA 4.441 4.441 4.358 0.083 RESID 85 (N): CA 55.933 55.933 56.782 -0.850 RESID 85 (N): CB 38.236 38.236 38.393 -0.157 RESID 85 (N): H 8.225 8.225 8.690 -0.465 RESID 86 (E): N 118.561 118.561 120.608 -2.047 RESID 86 (E): HA 4.211 4.211 3.930 0.281 RESID 86 (E): CA 58.403 58.403 58.873 -0.470 RESID 86 (E): CB 30.150 30.150 29.269 0.881 RESID 86 (E): H 7.788 7.788 8.113 -0.325 RESID 87 (C): N 115.977 115.977 117.874 -1.897 RESID 87 (C): HA 4.534 4.534 4.243 0.291 RESID 87 (C): CA 60.840 60.840 64.651 -3.811 RESID 87 (C): CB 29.156 29.156 27.826 1.330 RESID 87 (C): H 7.906 7.906 8.541 -0.635 RESID 88 (I): N 117.140 117.140 116.952 0.188 RESID 88 (I): HA 3.651 3.651 4.241 -0.590 RESID 88 (I): CA 65.618 65.618 64.283 1.335 RESID 88 (I): CB 38.409 38.409 37.238 1.171 RESID 88 (I): H 7.439 7.439 8.470 -1.031 RESID 89 (G): N 103.966 103.966 107.281 -3.315 RESID 89 (G): CA 45.438 45.438 46.574 -1.136 RESID 89 (G): H 8.076 8.076 7.819 0.257 RESID 90 (Y): N 117.134 117.134 118.089 -0.955 RESID 90 (Y): HA 3.754 3.754 4.466 -0.712 RESID 90 (Y): CA 58.747 58.747 58.004 0.743 RESID 90 (Y): CB 36.461 36.461 39.401 -2.940 RESID 90 (Y): H 7.435 7.435 7.340 0.095 RESID 91 (F): N 117.317 117.317 118.767 -1.450 RESID 91 (F): HA 4.509 4.509 4.304 0.205 RESID 91 (F): CA 56.909 56.909 59.126 -2.217 RESID 91 (F): CB 42.589 42.589 39.678 2.911 RESID 91 (F): H 7.426 7.426 7.926 -0.500 RESID 92 (S): HA 4.602 4.602 4.581 0.021 RESID 92 (S): H 8.646 8.646 8.694 -0.048 RESID 93 (E): N 121.680 121.680 120.313 1.367 RESID 93 (E): HA 4.887 4.887 4.825 0.062 RESID 93 (E): CA 53.750 53.750 53.200 0.549 RESID 93 (E): CB 31.179 31.179 32.484 -1.305 RESID 93 (E): H 8.049 8.049 7.842 0.207 RESID 94 (P): HA 4.845 4.845 4.603 0.242 RESID 94 (P): CA 64.039 64.039 63.087 0.952 RESID 94 (P): CB 31.436 31.436 32.427 -0.991 RESID 95 (F): N 121.556 121.556 117.688 3.868 RESID 95 (F): HA 5.059 5.059 5.301 -0.242 RESID 95 (F): CA 54.374 54.374 55.337 -0.962 RESID 95 (F): CB 42.574 42.574 41.713 0.861 RESID 95 (F): H 8.671 8.671 8.522 0.149 RESID 96 (L): N 121.432 121.432 121.708 -0.276 RESID 96 (L): HA 4.588 4.588 5.007 -0.419 RESID 96 (L): CA 53.868 53.868 53.391 0.477 RESID 96 (L): CB 44.598 44.598 44.241 0.357 RESID 96 (L): H 8.198 8.198 9.127 -0.929 RESID 97 (V): N 126.078 126.078 125.662 0.416 RESID 97 (V): HA 5.086 5.086 4.464 0.622 RESID 97 (V): CA 61.380 61.380 61.704 -0.324 RESID 97 (V): CB 33.388 33.388 33.368 0.020 RESID 97 (V): H 9.421 9.421 9.143 0.278 RESID 98 (V): N 123.693 123.693 122.304 1.389 RESID 98 (V): HA 4.919 4.919 4.794 0.125 RESID 98 (V): CA 59.293 59.293 59.341 -0.048 RESID 98 (V): CB 35.492 35.492 35.459 0.033 RESID 98 (V): H 9.114 9.114 7.989 1.125 RESID 99 (S): N 118.500 118.500 116.807 1.693 RESID 99 (S): HA 4.687 4.687 5.037 -0.350 RESID 99 (S): CA 58.438 58.438 56.714 1.724 RESID 99 (S): CB 63.916 63.916 64.791 -0.875 RESID 99 (S): H 7.687 7.687 8.647 -0.960 RESID 100 (S): N 111.974 111.974 117.917 -5.943 RESID 100 (S): HA 4.049 4.049 4.350 -0.301 RESID 100 (S): CA 58.854 58.854 60.320 -1.466 RESID 100 (S): CB 64.005 64.005 62.984 1.021 RESID 100 (S): H 7.671 7.671 8.968 -1.297 RESID 101 (D): N 115.977 115.977 117.127 -1.150 RESID 101 (D): HA 4.604 4.604 4.812 -0.208 RESID 101 (D): CA 51.985 51.985 52.810 -0.825 RESID 101 (D): CB 40.731 40.731 40.865 -0.134 RESID 101 (D): H 7.666 7.666 8.149 -0.483 RESID 102 (L): N 117.011 117.011 119.096 -2.085 RESID 102 (L): HA 4.529 4.529 4.516 0.013 RESID 102 (L): CA 54.199 54.199 55.460 -1.261 RESID 102 (L): CB 44.314 44.314 42.748 1.566 RESID 102 (L): H 6.296 6.296 7.398 -1.102 RESID 103 (I): HA 4.290 4.290 4.503 -0.213 RESID 103 (I): H 8.495 8.495 7.847 0.648 RESID 104 (N): HA 4.712 4.712 4.593 0.119 RESID 104 (N): CA 53.430 53.430 54.024 -0.594 RESID 104 (N): CB 38.660 38.660 39.008 -0.348 RESID 104 (N): H 8.043 8.043 8.407 -0.364 RESID 105 (L): HA 5.089 5.089 4.142 0.947 RESID 105 (L): CA 53.310 53.310 56.191 -2.881 RESID 105 (L): CB 46.215 46.215 40.512 5.703 RESID 105 (L): H 8.469 8.469 8.581 -0.112 RESID 106 (K): HA 4.286 4.286 4.417 -0.131 RESID 106 (K): CA 56.840 56.840 56.392 0.448 RESID 106 (K): CB 32.830 32.830 32.550 0.280 RESID 106 (K): H 9.287 9.287 8.426 0.861 RESID 107 (S): N 118.638 118.638 115.261 3.377 RESID 107 (S): HA 3.986 3.986 4.046 -0.060 RESID 107 (S): CA 58.570 58.570 61.852 -3.283 RESID 107 (S): H 8.600 8.600 8.679 -0.079 RESID 108 (K): N 118.990 118.990 121.505 -2.515 RESID 108 (K): HA 3.960 3.960 4.387 -0.427 RESID 108 (K): CA 59.433 59.433 58.740 0.693 RESID 108 (K): CB 31.959 31.959 32.264 -0.305 RESID 108 (K): H 6.275 6.275 8.208 -1.933 RESID 109 (I): N 118.431 118.431 120.665 -2.234 RESID 109 (I): HA 3.862 3.862 3.873 -0.011 RESID 109 (I): CA 62.903 62.903 62.756 0.147 RESID 109 (I): CB 37.931 37.931 36.800 1.131 RESID 109 (I): H 6.857 6.857 7.221 -0.364 RESID 110 (I): N 119.852 119.852 120.792 -0.940 RESID 110 (I): HA 3.385 3.385 3.498 -0.113 RESID 110 (I): CA 64.875 64.875 66.227 -1.352 RESID 110 (I): CB 37.204 37.204 37.366 -0.162 RESID 110 (I): H 7.420 7.420 7.961 -0.541 RESID 111 (N): N 117.216 117.216 118.607 -1.391 RESID 111 (N): HA 4.191 4.191 4.404 -0.213 RESID 111 (N): CA 55.677 55.677 56.411 -0.734 RESID 111 (N): CB 36.734 36.734 38.355 -1.621 RESID 111 (N): H 8.428 8.428 7.672 0.756 RESID 112 (S): N 114.401 114.401 116.768 -2.367 RESID 112 (S): HA 4.319 4.319 4.295 0.024 RESID 112 (S): CA 61.571 61.571 61.979 -0.408 RESID 112 (S): CB 62.604 62.604 62.842 -0.238 RESID 112 (S): H 7.696 7.696 8.292 -0.596 RESID 113 (I): N 125.705 125.705 123.065 2.640 RESID 113 (I): HA 3.560 3.560 3.898 -0.338 RESID 113 (I): CA 65.327 65.327 63.742 1.585 RESID 113 (I): CB 38.280 38.280 36.921 1.359 RESID 113 (I): H 7.871 7.871 8.487 -0.616 RESID 114 (V): N 119.594 119.594 121.788 -2.194 RESID 114 (V): HA 3.245 3.245 3.766 -0.521 RESID 114 (V): CA 67.082 67.082 67.668 -0.586 RESID 114 (V): CB 32.242 32.242 31.561 0.681 RESID 114 (V): H 7.965 7.965 8.400 -0.435 RESID 115 (D): N 115.590 115.590 120.398 -4.808 RESID 115 (D): HA 4.492 4.492 4.463 0.029 RESID 115 (D): CA 56.956 56.956 57.684 -0.728 RESID 115 (D): CB 39.678 39.678 40.521 -0.843 RESID 115 (D): H 8.170 8.170 8.300 -0.130 RESID 116 (Y): N 122.848 122.848 121.980 0.868 RESID 116 (Y): HA 4.138 4.138 4.181 -0.043 RESID 116 (Y): CA 61.345 61.345 62.012 -0.667 RESID 116 (Y): CB 38.351 38.351 38.739 -0.388 RESID 116 (Y): H 8.421 8.421 8.292 0.129 RESID 117 (F): N 118.351 118.351 120.578 -2.227 RESID 117 (F): HA 3.801 3.801 4.020 -0.219 RESID 117 (F): CA 62.315 62.315 61.693 0.622 RESID 117 (F): CB 38.226 38.226 38.823 -0.597 RESID 117 (F): H 8.552 8.552 8.724 -0.172 RESID 118 (Y): N 114.815 114.815 118.363 -3.548 RESID 118 (Y): HA 4.041 4.041 3.796 0.245 RESID 118 (Y): CA 61.353 61.353 62.519 -1.166 RESID 118 (Y): CB 36.770 36.770 37.910 -1.140 RESID 118 (Y): H 7.819 7.819 8.830 -1.011 RESID 119 (C): N 120.627 120.627 118.679 1.948 RESID 119 (C): HA 4.094 4.094 4.001 0.093 RESID 119 (C): CA 62.453 62.453 64.695 -2.242 RESID 119 (C): CB 25.998 25.998 27.029 -1.031 RESID 119 (C): H 8.122 8.122 8.253 -0.131 RESID 120 (I): N 119.206 119.206 120.583 -1.377 RESID 120 (I): HA 3.726 3.726 3.522 0.204 RESID 120 (I): CA 63.327 63.327 65.341 -2.014 RESID 120 (I): CB 36.492 36.492 37.506 -1.014 RESID 120 (I): H 8.171 8.171 7.860 0.311 RESID 121 (K): N 121.531 121.531 120.651 0.880 RESID 121 (K): HA 3.726 3.726 4.280 -0.554 RESID 121 (K): CA 56.852 56.852 58.339 -1.487 RESID 121 (K): CB 31.927 31.927 31.295 0.632 RESID 121 (K): H 7.938 7.938 7.975 -0.037 RESID 122 (A): N 117.855 117.855 122.535 -4.680 RESID 122 (A): HA 4.048 4.048 4.081 -0.033 RESID 122 (A): CA 53.574 53.574 54.658 -1.084 RESID 122 (A): CB 18.026 18.026 18.378 -0.352 RESID 122 (A): H 7.170 7.170 7.927 -0.757 RESID 123 (K): N 116.107 116.107 117.222 -1.115 RESID 123 (K): HA 4.231 4.231 4.233 -0.002 RESID 123 (K): CA 57.413 57.413 57.672 -0.260 RESID 123 (K): CB 33.662 33.662 33.462 0.201 RESID 123 (K): H 7.107 7.107 7.674 -0.567 RESID 124 (T): N 113.283 113.283 117.676 -4.393 RESID 124 (T): HA 4.622 4.622 4.770 -0.148 RESID 124 (T): CA 57.443 57.443 59.342 -1.899 RESID 124 (T): CB 69.312 69.312 69.388 -0.076 RESID 124 (T): H 8.475 8.475 7.994 0.481 RESID 125 (P): HA 4.612 4.612 4.404 0.208 RESID 125 (P): CA 64.175 64.175 64.331 -0.155 RESID 125 (P): CB 31.958 31.958 32.025 -0.067 RESID 126 (D): N 115.073 115.073 117.669 -2.596 RESID 126 (D): HA 4.401 4.401 4.435 -0.034 RESID 126 (D): CA 53.385 53.385 55.595 -2.210 RESID 126 (D): CB 39.485 39.485 40.864 -1.379 RESID 126 (D): H 8.228 8.228 8.339 -0.111 RESID 127 (V): N 120.369 120.369 119.746 0.623 RESID 127 (V): HA 3.456 3.456 3.862 -0.406 RESID 127 (V): CA 64.922 64.922 63.135 1.787 RESID 127 (V): CB 31.670 31.670 31.701 -0.031 RESID 127 (V): H 7.533 7.533 7.350 0.183 RESID 128 (E): N 124.563 124.563 125.318 -0.755 RESID 128 (E): HA 4.396 4.396 4.640 -0.244 RESID 128 (E): CA 55.677 55.677 55.506 0.171 RESID 128 (E): CB 33.491 33.491 31.209 2.282 RESID 128 (E): H 8.394 8.394 8.318 0.076 RESID 129 (A): N 120.240 120.240 120.982 -0.742 RESID 129 (A): HA 4.746 4.746 5.277 -0.531 RESID 129 (A): CA 50.489 50.489 50.823 -0.334 RESID 129 (A): CB 22.559 22.559 22.682 -0.123 RESID 129 (A): H 8.072 8.072 7.638 0.434 RESID 130 (L): N 121.224 121.224 122.886 -1.662 RESID 130 (L): HA 5.239 5.239 5.186 0.053 RESID 130 (L): CA 52.689 52.689 54.345 -1.656 RESID 130 (L): CB 49.147 49.147 47.566 1.581 RESID 130 (L): H 9.174 9.174 8.877 0.297 RESID 131 (A): N 130.500 130.500 126.355 4.145 RESID 131 (A): HA 4.968 4.968 4.980 -0.012 RESID 131 (A): CA 50.489 50.489 50.464 0.025 RESID 131 (A): CB 20.076 20.076 22.680 -2.604 RESID 131 (A): H 9.010 9.010 9.185 -0.175 RESID 132 (V): N 122.575 122.575 122.244 0.331 RESID 132 (V): HA 4.719 4.719 5.425 -0.706 RESID 132 (V): CA 61.996 61.996 59.384 2.612 RESID 132 (V): CB 31.226 31.226 34.505 -3.279 RESID 132 (V): H 7.451 7.451 8.042 -0.591 RESID 133 (M): N 127.214 127.214 126.736 0.478 RESID 133 (M): HA 5.283 5.283 5.259 0.024 RESID 133 (M): CA 53.187 53.187 54.211 -1.024 RESID 133 (M): CB 37.536 37.536 37.349 0.187 RESID 133 (M): H 9.226 9.226 8.958 0.268 RESID 134 (I): N 119.296 119.296 115.112 4.184 RESID 134 (I): HA 5.301 5.301 5.005 0.296 RESID 134 (I): CA 57.053 57.053 57.310 -0.257 RESID 134 (I): CB 41.972 41.972 39.720 2.252 RESID 134 (I): H 9.242 9.242 8.958 0.284 RESID 135 (P): HA 4.615 4.615 4.519 0.096 RESID 135 (P): CA 63.400 63.400 62.877 0.523 RESID 135 (P): CB 32.401 32.401 32.348 0.053 RESID 136 (K): N 123.856 123.856 124.968 -1.112 RESID 136 (K): HA 3.872 3.872 3.858 0.014 RESID 136 (K): CA 59.501 59.501 59.000 0.501 RESID 136 (K): CB 32.343 32.343 32.359 -0.016 RESID 136 (K): H 8.483 8.483 8.739 -0.256 RESID 137 (E): N 116.091 116.091 115.685 0.406 RESID 137 (E): HA 4.091 4.091 4.111 -0.020 RESID 137 (E): CA 58.346 58.346 58.715 -0.368 RESID 137 (E): CB 28.428 28.428 29.553 -1.125 RESID 137 (E): H 9.133 9.133 8.319 0.814 RESID 138 (K): N 116.786 116.786 115.736 1.050 RESID 138 (K): HA 4.228 4.228 4.222 0.006 RESID 138 (K): CA 54.977 54.977 56.525 -1.548 RESID 138 (K): CB 32.702 32.702 33.064 -0.362 RESID 138 (K): H 7.774 7.774 7.504 0.270 RESID 139 (Y): N 122.480 122.480 122.879 -0.399 RESID 139 (Y): HA 4.613 4.613 4.222 0.391 RESID 139 (Y): CA 55.646 55.646 57.943 -2.297 RESID 139 (Y): CB 40.911 40.911 39.042 1.869 RESID 139 (Y): H 7.655 7.655 7.303 0.352 RESID 140 (P): HA 4.251 4.251 4.223 0.028 RESID 140 (P): CA 63.487 63.487 64.623 -1.136 RESID 140 (P): CB 31.343 31.343 31.979 -0.636 RESID 141 (N): N 116.401 116.401 115.500 0.901 RESID 141 (N): HA 4.789 4.789 5.109 -0.320 RESID 141 (N): CA 51.804 51.804 50.196 1.608 RESID 141 (N): CB 38.580 38.580 39.583 -1.003 RESID 141 (N): H 7.696 7.696 8.149 -0.453 RESID 142 (P): HA 4.425 4.425 4.450 -0.025 RESID 142 (P): CA 63.300 63.300 62.554 0.746 RESID 142 (P): CB 31.635 31.635 32.407 -0.772 RESID 143 (S): H 8.316 8.316 8.317 -0.001 RESID 145 (D): HA 4.620 4.620 4.664 -0.044 RESID 145 (D): CA 54.520 54.520 54.791 -0.271 RESID 145 (D): CB 40.700 40.700 42.386 -1.686 RESID 145 (D): H 8.356 8.356 8.200 0.156 RESID 146 (F): HA 4.624 4.624 4.878 -0.254 RESID 146 (F): CA 58.250 58.250 57.112 1.138 RESID 146 (F): H 8.446 8.446 7.653 0.793 RESID 147 (N): HA 4.710 4.710 4.167 0.543 RESID 147 (N): CA 53.430 53.430 54.551 -1.121 RESID 147 (N): CB 38.660 38.660 37.210 1.450 RESID 147 (N): H 8.396 8.396 7.703 0.693 RESID 148 (G): CA 45.355 45.355 45.140 0.215 RESID 148 (G): H 9.112 9.112 8.248 0.864 RESID 149 (L): N 121.919 121.919 120.898 1.021 RESID 149 (L): HA 4.948 4.948 4.513 0.435 RESID 149 (L): CA 53.188 53.188 54.095 -0.907 RESID 149 (L): CB 45.563 45.563 44.590 0.973 RESID 149 (L): H 7.665 7.665 7.975 -0.310 RESID 150 (V): N 121.919 121.919 118.184 3.735 RESID 150 (V): HA 4.591 4.591 4.687 -0.096 RESID 150 (V): CA 58.216 58.216 58.149 0.067 RESID 150 (V): CB 34.491 34.491 33.094 1.397 RESID 150 (V): H 9.516 9.516 8.289 1.227 RESID 151 (P): HA 4.769 4.769 4.422 0.347 RESID 151 (P): CA 63.308 63.308 63.386 -0.078 RESID 151 (P): CB 31.701 31.701 32.060 -0.359 RESID 152 (A): N 123.469 123.469 124.126 -0.657 RESID 152 (A): HA 4.302 4.302 4.472 -0.170 RESID 152 (A): CA 52.261 52.261 52.195 0.066 RESID 152 (A): CB 20.082 20.082 20.844 -0.762 RESID 152 (A): H 8.450 8.450 8.401 0.049 RESID 153 (G): N 102.053 102.053 105.951 -3.898 RESID 153 (G): CA 45.349 45.349 45.614 -0.265 RESID 153 (G): H 8.112 8.112 8.236 -0.124 RESID 154 (I): N 116.269 116.269 116.441 -0.172 RESID 154 (I): HA 4.979 4.979 5.113 -0.134 RESID 154 (I): CA 59.505 59.505 59.120 0.385 RESID 154 (I): CB 41.582 41.582 41.693 -0.111 RESID 154 (I): H 6.960 6.960 7.832 -0.872 RESID 155 (N): N 122.369 122.369 118.586 3.783 RESID 155 (N): HA 5.460 5.460 5.276 0.184 RESID 155 (N): CA 51.908 51.908 51.711 0.197 RESID 155 (N): CB 42.687 42.687 42.784 -0.097 RESID 155 (N): H 8.647 8.647 8.795 -0.148 RESID 156 (V): N 121.209 121.209 120.212 0.997 RESID 156 (V): HA 4.619 4.619 4.541 0.078 RESID 156 (V): CA 61.320 61.320 60.959 0.361 RESID 156 (V): CB 32.484 32.484 33.481 -0.997 RESID 156 (V): H 9.138 9.138 8.801 0.337 RESID 157 (V): N 123.122 123.122 121.170 1.952 RESID 157 (V): HA 4.352 4.352 4.813 -0.461 RESID 157 (V): CA 59.461 59.461 58.934 0.527 RESID 157 (V): CB 34.948 34.948 35.249 -0.301 RESID 157 (V): H 8.307 8.307 8.538 -0.231 RESID 158 (S): N 117.209 117.209 116.827 0.382 RESID 158 (S): HA 4.634 4.634 5.003 -0.369 RESID 158 (S): CA 58.404 58.404 54.941 3.462 RESID 158 (S): CB 62.493 62.493 63.199 -0.706 RESID 158 (S): H 8.989 8.989 8.153 0.836 RESID 159 (P): HA 4.665 4.665 4.639 0.026 RESID 159 (P): CA 61.827 61.827 62.702 -0.875 RESID 159 (P): CB 27.797 27.797 29.689 -1.892 RESID 160 (K): N 123.495 123.495 121.157 2.338 RESID 160 (K): HA 4.381 4.381 4.140 0.241 RESID 160 (K): CA 54.045 54.045 56.644 -2.599 RESID 160 (K): CB 34.517 34.517 32.145 2.372 RESID 160 (K): H 8.182 8.182 8.217 -0.035 RESID 161 (H): HA 4.574 4.574 4.245 0.329 RESID 161 (H): CA 55.931 55.931 58.220 -2.289 RESID 161 (H): CB 30.982 30.982 30.232 0.750 RESID 161 (H): H 8.276 8.276 8.734 -0.458 RESID 162 (G): CA 45.330 45.330 44.170 1.160 RESID 162 (G): H 8.366 8.366 7.901 0.465 RESID 163 (Y): HA 4.166 4.166 4.519 -0.353 RESID 163 (Y): CA 59.090 59.090 58.966 0.124 RESID 163 (Y): CB 38.282 38.282 38.812 -0.530 RESID 163 (Y): H 8.396 8.396 8.067 0.329 RESID 164 (Q): N 125.333 125.333 122.503 2.830 RESID 164 (Q): HA 4.390 4.390 4.638 -0.248 RESID 164 (Q): CA 53.771 53.771 53.672 0.099 RESID 164 (Q): CB 30.506 30.506 31.364 -0.858 RESID 164 (Q): H 7.442 7.442 8.263 -0.821 RESID 165 (K): N 124.316 124.316 121.064 3.252 RESID 165 (K): HA 4.068 4.068 4.098 -0.030 RESID 165 (K): CA 57.149 57.149 57.313 -0.164 RESID 165 (K): CB 31.809 31.809 32.912 -1.103 RESID 165 (K): H 8.743 8.743 8.609 0.134 RESID 166 (E): N 130.650 130.650 126.238 4.412 RESID 166 (E): HA 4.984 4.984 4.724 0.260 RESID 166 (E): CA 54.657 54.657 54.865 -0.208 RESID 166 (E): CB 33.976 33.976 32.226 1.750 RESID 166 (E): H 8.373 8.373 8.537 -0.164 RESID 167 (E): N 125.631 125.631 125.281 0.350 RESID 167 (E): HA 4.721 4.721 4.631 0.090 RESID 167 (E): CA 54.138 54.138 54.520 -0.382 RESID 167 (E): CB 32.866 32.866 32.205 0.661 RESID 167 (E): H 8.147 8.147 8.693 -0.546 RESID 168 (I): N 119.469 119.469 121.114 -1.645 RESID 168 (I): HA 5.014 5.014 5.026 -0.012 RESID 168 (I): CA 59.756 59.756 59.437 0.319 RESID 168 (I): CB 40.697 40.697 39.382 1.315 RESID 168 (I): H 8.701 8.701 8.442 0.259 RESID 169 (M): N 126.600 126.600 127.693 -1.093 RESID 169 (M): HA 4.477 4.477 4.813 -0.336 RESID 169 (M): CA 53.990 53.990 54.396 -0.406 RESID 169 (M): CB 35.624 35.624 36.598 -0.974 RESID 169 (M): H 8.572 8.572 8.957 -0.385 RESID 170 (V): N 127.817 127.817 125.365 2.452 RESID 170 (V): HA 4.669 4.669 5.300 -0.631 RESID 170 (V): CA 61.385 61.385 60.327 1.058 RESID 170 (V): CB 32.155 32.155 32.636 -0.481 RESID 170 (V): H 8.467 8.467 8.287 0.179 RESID 171 (I): N 123.817 123.817 123.851 -0.034 RESID 171 (I): HA 4.530 4.530 4.706 -0.176 RESID 171 (I): CA 59.261 59.261 58.919 0.342 RESID 171 (I): CB 40.834 40.834 40.605 0.229 RESID 171 (I): H 8.670 8.670 8.108 0.562 RESID 172 (D): N 121.727 121.727 118.567 3.160 RESID 172 (D): HA 4.706 4.706 4.679 0.027 RESID 172 (D): CA 52.445 52.445 53.763 -1.318 RESID 172 (D): CB 40.420 40.420 41.066 -0.646 RESID 172 (D): H 8.338 8.338 8.368 -0.030 RESID 173 (E): N 117.527 117.527 119.264 -1.737 RESID 173 (E): HA 4.426 4.426 4.410 0.016 RESID 173 (E): CA 54.088 54.088 55.510 -1.421 RESID 173 (E): CB 33.002 33.002 30.767 2.235 RESID 173 (E): H 7.064 7.064 8.042 -0.978 RESID 174 (L): N 120.885 120.885 123.117 -2.232 RESID 174 (L): HA 4.222 4.222 4.441 -0.219 RESID 174 (L): CA 54.938 54.938 53.767 1.171 RESID 174 (L): CB 41.212 41.212 42.965 -1.753 RESID 174 (L): H 8.381 8.381 8.437 -0.056 RESID 175 (I): N 126.439 126.439 115.568 10.871 RESID 175 (I): HA 4.455 4.455 4.251 0.204 RESID 175 (I): CA 60.295 60.295 59.251 1.044 RESID 175 (I): CB 40.030 40.030 41.255 -1.225 RESID 175 (I): H 6.744 6.744 7.600 -0.856 RESID 176 (F): HA 4.624 4.624 4.579 0.045 RESID 176 (F): CA 58.250 58.250 56.951 1.299 RESID 176 (F): H 8.446 8.446 8.420 0.026 RESID 177 (N): HA 4.710 4.710 5.281 -0.571 RESID 177 (N): CA 53.430 53.430 52.323 1.107 RESID 177 (N): CB 38.660 38.660 40.104 -1.444 RESID 177 (N): H 8.396 8.396 8.780 -0.384 RESID 178 (I): HA 3.921 3.921 4.066 -0.145 RESID 178 (I): H 8.286 8.286 8.538 -0.252 RESID 179 (N): HA 4.826 4.826 5.010 -0.184 RESID 179 (N): CA 53.430 53.430 53.560 -0.130 RESID 179 (N): CB 41.458 41.458 41.548 -0.090 RESID 179 (N): H 8.552 8.552 9.270 -0.718 RESID 180 (T): N 109.911 109.911 111.827 -1.916 RESID 180 (T): HA 4.763 4.763 4.762 0.001 RESID 180 (T): CA 59.450 59.450 60.486 -1.036 RESID 180 (T): CB 73.234 73.234 71.768 1.466 RESID 180 (T): H 8.459 8.459 8.262 0.197 RESID 181 (K): N 126.333 126.333 120.851 5.482 RESID 181 (K): HA 3.870 3.870 4.082 -0.212 RESID 181 (K): CA 59.578 59.578 59.361 0.217 RESID 181 (K): CB 32.397 32.397 32.153 0.244 RESID 181 (K): H 9.532 9.532 8.777 0.755 RESID 182 (D): HA 4.624 4.624 4.386 0.238 RESID 182 (D): CA 57.144 57.144 57.514 -0.370 RESID 182 (D): CB 41.776 41.776 40.605 1.171 RESID 182 (D): H 8.445 8.445 8.453 -0.008 RESID 183 (D): N 121.015 121.015 119.962 1.053 RESID 183 (D): HA 4.549 4.549 4.384 0.165 RESID 183 (D): CA 56.970 56.970 57.415 -0.445 RESID 183 (D): CB 41.745 41.745 40.791 0.954 RESID 183 (D): H 7.791 7.791 7.791 -0.000 RESID 184 (L): N 119.693 119.693 121.591 -1.898 RESID 184 (L): HA 3.958 3.958 4.013 -0.055 RESID 184 (L): CA 57.895 57.895 58.017 -0.122 RESID 184 (L): CB 41.418 41.418 41.884 -0.466 RESID 184 (L): H 7.540 7.540 7.623 -0.083 RESID 185 (K): N 118.302 118.302 118.938 -0.636 RESID 185 (K): HA 4.095 4.095 3.957 0.138 RESID 185 (K): CA 58.644 58.644 58.983 -0.339 RESID 185 (K): CB 31.609 31.609 31.840 -0.231 RESID 185 (K): H 7.488 7.488 8.115 -0.627 RESID 186 (L): N 120.756 120.756 120.364 0.392 RESID 186 (L): HA 4.065 4.065 3.983 0.082 RESID 186 (L): CA 57.496 57.496 58.018 -0.522 RESID 186 (L): CB 41.197 41.197 41.771 -0.574 RESID 186 (L): H 7.462 7.462 8.096 -0.634 RESID 187 (A): N 119.852 119.852 120.531 -0.679 RESID 187 (A): HA 3.778 3.778 3.513 0.265 RESID 187 (A): CA 54.941 54.941 55.100 -0.159 RESID 187 (A): CB 19.228 19.228 18.115 1.113 RESID 187 (A): H 8.406 8.406 8.345 0.061 RESID 188 (E): N 115.977 115.977 118.532 -2.555 RESID 188 (E): HA 3.721 3.721 3.949 -0.228 RESID 188 (E): CA 59.852 59.852 58.757 1.095 RESID 188 (E): CB 29.545 29.545 29.012 0.533 RESID 188 (E): H 7.961 7.961 8.349 -0.388 RESID 189 (M): N 116.365 116.365 120.261 -3.896 RESID 189 (M): HA 4.070 4.070 4.096 -0.025 RESID 189 (M): CA 58.132 58.132 58.936 -0.804 RESID 189 (M): CB 32.095 32.095 32.774 -0.679 RESID 189 (M): H 7.425 7.425 8.039 -0.614 RESID 190 (L): N 119.569 119.569 118.301 1.268 RESID 190 (L): HA 3.976 3.976 4.084 -0.108 RESID 190 (L): CA 57.053 57.053 57.941 -0.888 RESID 190 (L): CB 42.070 42.070 40.703 1.367 RESID 190 (L): H 7.997 7.997 7.525 0.472 RESID 191 (L): N 119.445 119.445 119.814 -0.369 RESID 191 (L): HA 4.097 4.097 3.831 0.266 RESID 191 (L): CA 56.930 56.930 57.617 -0.687 RESID 191 (L): CB 41.898 41.898 41.277 0.621 RESID 191 (L): H 8.042 8.042 7.595 0.447 RESID 192 (K): N 118.873 118.873 119.176 -0.303 RESID 192 (K): HA 4.211 4.211 3.874 0.337 RESID 192 (K): CA 58.631 58.631 59.499 -0.868 RESID 192 (K): CB 32.149 32.149 32.300 -0.151 RESID 192 (K): H 7.810 7.810 8.215 -0.405 RESID 193 (K): HA 4.191 4.191 4.039 0.152 RESID 193 (K): CA 57.242 57.242 59.074 -1.832 RESID 193 (K): CB 32.283 32.283 32.298 -0.015 RESID 193 (K): H 8.189 8.189 7.667 0.522 RESID 194 (D): N 119.336 119.336 116.771 2.565 RESID 194 (D): HA 4.647 4.647 4.674 -0.027 RESID 194 (D): CA 54.426 54.426 55.501 -1.075 RESID 194 (D): CB 41.215 41.215 40.795 0.420 RESID 194 (D): H 7.893 7.893 7.734 0.159 RESID 195 (G): N 108.357 108.357 108.833 -0.476 RESID 195 (G): CA 45.373 45.373 46.082 -0.709 RESID 195 (G): H 8.015 8.015 7.559 0.456 N HA C CA CB H RESID 3 (A): -3.776 1.023 ----- -0.805 3.122 -0.237 RESID 4 (L): -2.826 -0.048 ----- -0.845 0.709 0.640 RESID 5 (I): -3.111 0.406 ----- -0.750 -0.201 0.196 RESID 6 (M): -2.849 -0.172 ----- -0.637 -0.359 -0.202 RESID 7 (A): 0.929 -0.042 ----- 0.069 -0.624 -0.106 RESID 8 (G): -6.020 ----- ----- -0.487 ----- 0.146 RESID 20 (P): ----- -0.144 ----- 0.142 0.347 ----- RESID 21 (L): -6.609 0.050 ----- -1.057 -0.229 -0.339 RESID 22 (I): 0.809 -0.325 ----- 1.191 0.427 0.171 RESID 23 (K): -3.785 -0.071 ----- -0.404 0.038 -0.338 RESID 24 (L): -4.033 0.015 ----- -0.439 1.017 -0.189 RESID 25 (C): ----- -0.185 ----- -0.550 -0.219 -0.868 RESID 26 (G): ----- ----- ----- 0.424 ----- 0.395 RESID 27 (R): -2.230 0.307 ----- -0.702 0.310 -0.543 RESID 28 (C): 3.955 -0.227 ----- -0.262 -0.977 -0.161 RESID 29 (L): 2.181 0.030 ----- 0.523 -0.651 0.451 RESID 30 (I): -6.554 0.576 ----- -1.469 0.288 0.472 RESID 31 (D): 3.223 -0.189 ----- 0.013 -0.458 0.259 RESID 32 (Y): -3.000 -0.195 ----- 0.585 -1.373 0.054 RESID 33 (V): 1.766 0.356 ----- -1.997 1.161 -0.544 RESID 34 (V): -2.479 -0.435 ----- 0.719 1.283 -0.245 RESID 35 (S): -5.593 -0.146 ----- -0.102 -0.331 -0.761 RESID 36 (P): ----- -0.077 ----- -0.269 -1.141 ----- RESID 37 (L): -1.150 -0.190 ----- 0.025 0.135 -0.575 RESID 38 (L): 2.612 -0.006 ----- -0.506 -0.035 -0.227 RESID 39 (K): 0.108 0.249 ----- -1.454 0.209 -0.808 RESID 40 (S): 0.064 0.256 ----- 0.325 1.017 -0.156 RESID 41 (K): -4.670 0.102 ----- -0.603 0.024 0.566 RESID 42 (V): 5.230 0.098 ----- 0.401 -0.462 0.564 RESID 43 (N): -0.429 0.272 ----- -0.469 -1.636 -0.725 RESID 44 (N): 1.561 0.036 ----- 0.005 -1.452 0.182 RESID 45 (I): 0.693 -0.274 ----- 1.632 2.942 -0.337 RESID 46 (F): -0.466 -0.028 ----- -0.938 0.057 -0.088 RESID 47 (I): -3.881 -0.106 ----- 0.253 -0.102 -0.133 RESID 48 (A): -1.182 0.236 ----- -0.414 -0.378 0.002 RESID 49 (T): -1.600 -0.690 ----- 0.322 -1.859 -0.360 RESID 50 (S): 3.895 0.070 ----- 2.387 0.860 0.119 RESID 51 (P): ----- 0.040 ----- -0.962 -0.211 ----- RESID 52 (N): -2.562 -0.024 ----- -1.110 0.461 -0.425 RESID 53 (T): 0.751 -0.004 ----- -0.914 -0.214 0.205 RESID 54 (P): ----- -0.480 ----- 2.841 -0.840 ----- RESID 55 (K): 1.381 -0.309 ----- 1.277 -3.878 2.750 RESID 56 (T): 6.679 -0.172 ----- 0.480 -1.039 1.736 RESID 57 (K): 0.387 -0.231 ----- 0.625 -0.664 -0.216 RESID 58 (E): -0.860 -0.092 ----- 0.153 1.065 -0.712 RESID 59 (Y): -1.268 0.082 ----- -0.381 -0.182 0.684 RESID 60 (I): -0.339 0.105 ----- -2.469 -1.772 -0.083 RESID 61 (N): -2.757 0.068 ----- -1.500 -0.112 -0.434 RESID 62 (S): -2.724 0.199 ----- -1.613 0.494 0.070 RESID 63 (A): -1.197 0.071 ----- -0.060 -0.044 1.151 RESID 64 (Y): -1.932 0.070 ----- 0.974 -0.641 -0.212 RESID 65 (K): -0.498 -0.178 ----- -0.230 -0.523 -0.665 RESID 66 (D): -0.344 -0.020 ----- 1.498 -0.829 0.297 RESID 67 (Y): 3.081 0.222 ----- -1.014 -0.970 0.015 RESID 68 (K): ----- 0.001 ----- -0.015 -0.501 -0.499 RESID 69 (N): -2.584 -0.167 ----- -0.429 -1.865 0.458 RESID 70 (I): -1.949 0.445 ----- -0.829 0.366 -0.450 RESID 71 (V): -0.059 0.130 ----- -0.162 0.157 -0.725 RESID 72 (V): -1.037 0.089 ----- 1.099 -0.960 0.248 RESID 73 (I): 0.909 -0.357 ----- 0.220 -0.353 -0.209 RESID 74 (D): -1.128 -0.672 ----- 0.732 -0.586 -0.335 RESID 75 (T): -3.565 0.178 ----- -0.919 1.947 -0.102 RESID 76 (S): -2.697 0.017 ----- 0.834 -0.030 1.388 RESID 77 (G): 0.820 ----- ----- 0.034 ----- 0.007 RESID 78 (K): -2.680 0.014 ----- -0.530 -0.018 0.864 RESID 79 (G): -0.704 ----- ----- 0.443 ----- -1.046 RESID 80 (Y): ----- -0.100 ----- 0.680 -0.285 -0.157 RESID 81 (I): 3.245 -0.296 ----- -1.452 -0.679 0.059 RESID 82 (E): -0.499 -0.043 ----- 0.578 -0.350 0.622 RESID 83 (D): -0.037 0.015 ----- -0.098 -1.574 0.350 RESID 84 (L): 1.032 -0.241 ----- 0.570 0.279 0.413 RESID 85 (N): -1.123 0.083 ----- -0.850 -0.157 -0.465 RESID 86 (E): -2.047 0.281 ----- -0.470 0.881 -0.325 RESID 87 (C): -1.897 0.291 ----- -3.811 1.330 -0.635 RESID 88 (I): 0.188 -0.590 ----- 1.335 1.171 -1.031 RESID 89 (G): -3.315 ----- ----- -1.136 ----- 0.257 RESID 90 (Y): -0.955 -0.712 ----- 0.743 -2.940 0.095 RESID 91 (F): -1.450 0.205 ----- -2.217 2.911 -0.500 RESID 92 (S): ----- 0.021 ----- ----- ----- -0.048 RESID 93 (E): 1.367 0.062 ----- 0.549 -1.305 0.207 RESID 94 (P): ----- 0.242 ----- 0.952 -0.991 ----- RESID 95 (F): 3.868 -0.242 ----- -0.962 0.861 0.149 RESID 96 (L): -0.276 -0.419 ----- 0.477 0.357 -0.929 RESID 97 (V): 0.416 0.622 ----- -0.324 0.020 0.278 RESID 98 (V): 1.389 0.125 ----- -0.048 0.033 1.125 RESID 99 (S): 1.693 -0.350 ----- 1.724 -0.875 -0.960 RESID 100 (S): -5.943 -0.301 ----- -1.466 1.021 -1.297 RESID 101 (D): -1.150 -0.208 ----- -0.825 -0.134 -0.483 RESID 102 (L): -2.085 0.013 ----- -1.261 1.566 -1.102 RESID 103 (I): ----- -0.213 ----- ----- ----- 0.648 RESID 104 (N): ----- 0.119 ----- -0.594 -0.348 -0.364 RESID 105 (L): ----- 0.947 ----- -2.881 5.703 -0.112 RESID 106 (K): ----- -0.131 ----- 0.448 0.280 0.861 RESID 107 (S): 3.377 -0.060 ----- -3.283 ----- -0.079 RESID 108 (K): -2.515 -0.427 ----- 0.693 -0.305 -1.933 RESID 109 (I): -2.234 -0.011 ----- 0.147 1.131 -0.364 RESID 110 (I): -0.940 -0.113 ----- -1.352 -0.162 -0.541 RESID 111 (N): -1.391 -0.213 ----- -0.734 -1.621 0.756 RESID 112 (S): -2.367 0.024 ----- -0.408 -0.238 -0.596 RESID 113 (I): 2.640 -0.338 ----- 1.585 1.359 -0.616 RESID 114 (V): -2.194 -0.521 ----- -0.586 0.681 -0.435 RESID 115 (D): -4.808 0.029 ----- -0.728 -0.843 -0.130 RESID 116 (Y): 0.868 -0.043 ----- -0.667 -0.388 0.129 RESID 117 (F): -2.227 -0.219 ----- 0.622 -0.597 -0.172 RESID 118 (Y): -3.548 0.245 ----- -1.166 -1.140 -1.011 RESID 119 (C): 1.948 0.093 ----- -2.242 -1.031 -0.131 RESID 120 (I): -1.377 0.204 ----- -2.014 -1.014 0.311 RESID 121 (K): 0.880 -0.554 ----- -1.487 0.632 -0.037 RESID 122 (A): -4.680 -0.033 ----- -1.084 -0.352 -0.757 RESID 123 (K): -1.115 -0.002 ----- -0.260 0.201 -0.567 RESID 124 (T): -4.393 -0.148 ----- -1.899 -0.076 0.481 RESID 125 (P): ----- 0.208 ----- -0.155 -0.067 ----- RESID 126 (D): -2.596 -0.034 ----- -2.210 -1.379 -0.111 RESID 127 (V): 0.623 -0.406 ----- 1.787 -0.031 0.183 RESID 128 (E): -0.755 -0.244 ----- 0.171 2.282 0.076 RESID 129 (A): -0.742 -0.531 ----- -0.334 -0.123 0.434 RESID 130 (L): -1.662 0.053 ----- -1.656 1.581 0.297 RESID 131 (A): 4.145 -0.012 ----- 0.025 -2.604 -0.175 RESID 132 (V): 0.331 -0.706 ----- 2.612 -3.279 -0.591 RESID 133 (M): 0.478 0.024 ----- -1.024 0.187 0.268 RESID 134 (I): 4.184 0.296 ----- -0.257 2.252 0.284 RESID 135 (P): ----- 0.096 ----- 0.523 0.053 ----- RESID 136 (K): -1.112 0.014 ----- 0.501 -0.016 -0.256 RESID 137 (E): 0.406 -0.020 ----- -0.368 -1.125 0.814 RESID 138 (K): 1.050 0.006 ----- -1.548 -0.362 0.270 RESID 139 (Y): -0.399 0.391 ----- -2.297 1.869 0.352 RESID 140 (P): ----- 0.028 ----- -1.136 -0.636 ----- RESID 141 (N): 0.901 -0.320 ----- 1.608 -1.003 -0.453 RESID 142 (P): ----- -0.025 ----- 0.746 -0.772 ----- RESID 143 (S): ----- ----- ----- ----- ----- -0.001 RESID 145 (D): ----- -0.044 ----- -0.271 -1.686 0.156 RESID 146 (F): ----- -0.254 ----- 1.138 ----- 0.793 RESID 147 (N): ----- 0.543 ----- -1.121 1.450 0.693 RESID 148 (G): ----- ----- ----- 0.215 ----- 0.864 RESID 149 (L): 1.021 0.435 ----- -0.907 0.973 -0.310 RESID 150 (V): 3.735 -0.096 ----- 0.067 1.397 1.227 RESID 151 (P): ----- 0.347 ----- -0.078 -0.359 ----- RESID 152 (A): -0.657 -0.170 ----- 0.066 -0.762 0.049 RESID 153 (G): -3.898 ----- ----- -0.265 ----- -0.124 RESID 154 (I): -0.172 -0.134 ----- 0.385 -0.111 -0.872 RESID 155 (N): 3.783 0.184 ----- 0.197 -0.097 -0.148 RESID 156 (V): 0.997 0.078 ----- 0.361 -0.997 0.337 RESID 157 (V): 1.952 -0.461 ----- 0.527 -0.301 -0.231 RESID 158 (S): 0.382 -0.369 ----- 3.462 -0.706 0.836 RESID 159 (P): ----- 0.026 ----- -0.875 -1.892 ----- RESID 160 (K): 2.338 0.241 ----- -2.599 2.372 -0.035 RESID 161 (H): ----- 0.329 ----- -2.289 0.750 -0.458 RESID 162 (G): ----- ----- ----- 1.160 ----- 0.465 RESID 163 (Y): ----- -0.353 ----- 0.124 -0.530 0.329 RESID 164 (Q): 2.830 -0.248 ----- 0.099 -0.858 -0.821 RESID 165 (K): 3.252 -0.030 ----- -0.164 -1.103 0.134 RESID 166 (E): 4.412 0.260 ----- -0.208 1.750 -0.164 RESID 167 (E): 0.350 0.090 ----- -0.382 0.661 -0.546 RESID 168 (I): -1.645 -0.012 ----- 0.319 1.315 0.259 RESID 169 (M): -1.093 -0.336 ----- -0.406 -0.974 -0.385 RESID 170 (V): 2.452 -0.631 ----- 1.058 -0.481 0.179 RESID 171 (I): -0.034 -0.176 ----- 0.342 0.229 0.562 RESID 172 (D): 3.160 0.027 ----- -1.318 -0.646 -0.030 RESID 173 (E): -1.737 0.016 ----- -1.421 2.235 -0.978 RESID 174 (L): -2.232 -0.219 ----- 1.171 -1.753 -0.056 RESID 175 (I): 10.871 0.204 ----- 1.044 -1.225 -0.856 RESID 176 (F): ----- 0.045 ----- 1.299 ----- 0.026 RESID 177 (N): ----- -0.571 ----- 1.107 -1.444 -0.384 RESID 178 (I): ----- -0.145 ----- ----- ----- -0.252 RESID 179 (N): ----- -0.184 ----- -0.130 -0.090 -0.718 RESID 180 (T): -1.916 0.001 ----- -1.036 1.466 0.197 RESID 181 (K): 5.482 -0.212 ----- 0.217 0.244 0.755 RESID 182 (D): ----- 0.238 ----- -0.370 1.171 -0.008 RESID 183 (D): 1.053 0.165 ----- -0.445 0.954 -0.000 RESID 184 (L): -1.898 -0.055 ----- -0.122 -0.466 -0.083 RESID 185 (K): -0.636 0.138 ----- -0.339 -0.231 -0.627 RESID 186 (L): 0.392 0.082 ----- -0.522 -0.574 -0.634 RESID 187 (A): -0.679 0.265 ----- -0.159 1.113 0.061 RESID 188 (E): -2.555 -0.228 ----- 1.095 0.533 -0.388 RESID 189 (M): -3.896 -0.025 ----- -0.804 -0.679 -0.614 RESID 190 (L): 1.268 -0.108 ----- -0.888 1.367 0.472 RESID 191 (L): -0.369 0.266 ----- -0.687 0.621 0.447 RESID 192 (K): -0.303 0.337 ----- -0.868 -0.151 -0.405 RESID 193 (K): ----- 0.152 ----- -1.832 -0.015 0.522 RESID 194 (D): 2.565 -0.027 ----- -1.075 0.420 0.159 RESID 195 (G): -0.476 ----- ----- -0.709 ----- 0.456 DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 148 Average Difference: 0.333 +/- 2.744 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 190 Average Difference: 0.018 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 178 Average Difference: 0.241 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 166 Average Difference: 0.055 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 171 Average Difference: 0.037 +/- 0.594 ppm