For BMRB entry 17991: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.784 -0.046 RESID 8 (H): CA 55.776 55.776 55.619 0.157 RESID 8 (H): CB 29.344 29.344 28.945 0.399 RESID 8 (H): H 8.686 8.686 8.381 0.305 RESID 9 (A): N 124.079 124.079 126.602 -2.523 RESID 9 (A): HA 4.387 4.387 4.369 0.018 RESID 9 (A): CA 53.287 53.287 53.688 -0.401 RESID 9 (A): CB 19.175 19.175 19.708 -0.533 RESID 9 (A): H 8.457 8.457 8.597 -0.140 RESID 10 (M): N 120.430 120.430 118.974 1.456 RESID 10 (M): HA 4.390 4.390 4.226 0.164 RESID 10 (M): CA 57.753 57.753 58.232 -0.479 RESID 10 (M): CB 32.355 32.355 33.063 -0.708 RESID 10 (M): H 8.545 8.545 8.429 0.116 RESID 11 (V): N 119.159 119.159 115.883 3.276 RESID 11 (V): HA 4.016 4.016 3.892 0.124 RESID 11 (V): CA 65.271 65.271 63.289 1.982 RESID 11 (V): CB 31.611 31.611 31.381 0.230 RESID 11 (V): H 8.339 8.339 8.279 0.060 RESID 12 (I): N 119.461 119.461 119.437 0.024 RESID 12 (I): HA 3.953 3.953 4.035 -0.082 RESID 12 (I): CA 64.334 64.334 62.901 1.433 RESID 12 (I): CB 37.496 37.496 38.470 -0.974 RESID 12 (I): H 7.705 7.705 7.795 -0.090 RESID 13 (D): N 119.460 119.460 119.468 -0.008 RESID 13 (D): HA 4.384 4.384 4.638 -0.254 RESID 13 (D): CA 57.524 57.524 56.131 1.393 RESID 13 (D): CB 39.412 39.412 41.111 -1.699 RESID 13 (D): H 8.172 8.172 7.770 0.402 RESID 14 (H): N 116.421 116.421 117.725 -1.304 RESID 14 (H): HA 4.540 4.540 4.471 0.069 RESID 14 (H): CA 58.748 58.748 57.582 1.166 RESID 14 (H): CB 28.652 28.652 30.353 -1.701 RESID 14 (H): H 8.138 8.138 8.043 0.095 RESID 15 (I): N 119.970 119.970 119.291 0.679 RESID 15 (I): HA 3.808 3.808 3.849 -0.041 RESID 15 (I): CA 65.404 65.404 62.707 2.697 RESID 15 (I): CB 37.787 37.787 36.463 1.324 RESID 15 (I): H 8.224 8.224 7.735 0.489 RESID 16 (L): N 118.635 118.635 122.247 -3.612 RESID 16 (L): HA 3.992 3.992 2.118 1.874 RESID 16 (L): CA 58.786 58.786 58.602 0.184 RESID 16 (L): H 8.480 8.480 7.903 0.577 RESID 17 (K): N 118.257 118.257 117.726 0.531 RESID 17 (K): HA 4.094 4.094 4.001 0.093 RESID 17 (K): CA 59.882 59.882 58.962 0.921 RESID 17 (K): CB 32.216 32.216 31.951 0.265 RESID 17 (K): H 8.098 8.098 7.817 0.281 RESID 18 (C): N 117.220 117.220 118.687 -1.467 RESID 18 (C): HA 4.329 4.329 4.264 0.065 RESID 18 (C): CA 63.218 63.218 62.540 0.678 RESID 18 (C): CB 26.822 26.822 27.077 -0.255 RESID 18 (C): H 7.899 7.899 7.896 0.003 RESID 19 (V): N 118.929 118.929 120.231 -1.302 RESID 19 (V): HA 3.725 3.725 3.957 -0.232 RESID 19 (V): CA 67.080 67.080 65.447 1.633 RESID 19 (V): CB 32.057 32.057 32.250 -0.193 RESID 19 (V): H 8.352 8.352 7.580 0.772 RESID 20 (F): N 120.244 120.244 119.981 0.263 RESID 20 (F): HA 4.274 4.274 4.366 -0.092 RESID 20 (F): CA 61.626 61.626 59.498 2.128 RESID 20 (F): CB 39.080 39.080 38.914 0.166 RESID 20 (F): H 8.791 8.791 8.825 -0.034 RESID 21 (D): N 118.761 118.761 119.943 -1.182 RESID 21 (D): HA 4.363 4.363 4.359 0.004 RESID 21 (D): CA 57.517 57.517 57.176 0.341 RESID 21 (D): CB 40.068 40.068 40.889 -0.821 RESID 21 (D): H 8.705 8.705 7.803 0.902 RESID 22 (K): N 118.200 118.200 119.685 -1.485 RESID 22 (K): HA 4.194 4.194 4.058 0.136 RESID 22 (K): CA 58.593 58.593 59.352 -0.759 RESID 22 (K): CB 32.299 32.299 32.533 -0.234 RESID 22 (K): H 7.810 7.810 7.518 0.292 RESID 23 (I): N 118.534 118.534 119.297 -0.763 RESID 23 (I): HA 3.781 3.781 3.481 0.300 RESID 23 (I): CA 65.096 65.096 64.461 0.635 RESID 23 (I): H 8.351 8.351 7.579 0.772 RESID 24 (C): N 117.155 117.155 115.651 1.504 RESID 24 (C): HA 4.049 4.049 4.234 -0.185 RESID 24 (C): CA 63.499 63.499 61.973 1.526 RESID 24 (C): CB 26.626 26.626 27.255 -0.629 RESID 24 (C): H 8.203 8.203 7.835 0.368 RESID 25 (K): N 119.995 119.995 122.185 -2.190 RESID 25 (K): CA 58.762 58.762 59.883 -1.121 RESID 25 (K): CB 32.385 32.385 32.130 0.255 RESID 25 (K): H 7.760 7.760 7.440 0.320 RESID 26 (I): N 119.168 119.168 117.187 1.981 RESID 26 (I): HA 3.974 3.974 3.943 0.031 RESID 26 (I): CA 64.106 64.106 62.099 2.007 RESID 26 (I): CB 37.556 37.556 37.867 -0.311 RESID 26 (I): H 8.055 8.055 7.530 0.525 RESID 27 (G): N 108.257 108.257 107.914 0.343 RESID 27 (G): CA 46.989 46.989 47.082 -0.093 RESID 27 (G): H 8.568 8.568 7.692 0.876 RESID 28 (T): N 112.727 112.727 116.488 -3.761 RESID 28 (T): HA 3.912 3.912 4.165 -0.253 RESID 28 (T): CA 64.717 64.717 66.083 -1.366 RESID 28 (T): CB 69.375 69.375 68.673 0.702 RESID 28 (T): H 8.059 8.059 7.914 0.145 RESID 29 (E): N 120.068 120.068 121.893 -1.825 RESID 29 (E): CA 57.604 57.604 59.208 -1.604 RESID 29 (E): CB 29.093 29.093 28.733 0.360 RESID 29 (E): H 8.113 8.113 7.739 0.374 RESID 30 (S): N 114.882 114.882 115.347 -0.465 RESID 30 (S): HA 4.374 4.374 4.104 0.270 RESID 30 (S): CA 60.353 60.353 61.064 -0.711 RESID 30 (S): H 8.060 8.060 7.540 0.520 RESID 31 (V): N 122.098 122.098 120.179 1.919 RESID 31 (V): HA 4.017 4.017 3.743 0.274 RESID 31 (V): CA 64.627 64.627 65.684 -1.058 RESID 31 (V): CB 31.985 31.985 31.224 0.762 RESID 31 (V): H 8.127 8.127 7.352 0.775 RESID 32 (E): N 120.280 120.280 120.142 0.138 RESID 32 (E): HA 4.318 4.318 4.133 0.185 RESID 32 (E): CA 57.887 57.887 59.130 -1.242 RESID 32 (E): CB 28.653 28.653 29.366 -0.714 RESID 32 (E): H 8.243 8.243 7.628 0.615 RESID 33 (A): N 121.715 121.715 121.411 0.304 RESID 33 (A): HA 4.189 4.189 3.986 0.203 RESID 33 (A): CA 54.724 54.724 54.255 0.469 RESID 33 (A): CB 18.728 18.728 17.991 0.737 RESID 33 (A): H 8.218 8.218 7.660 0.558 RESID 34 (G): N 104.656 104.656 105.664 -1.008 RESID 34 (G): CA 47.074 47.074 46.434 0.640 RESID 34 (G): H 8.308 8.308 8.140 0.168 RESID 35 (R): N 119.958 119.958 121.696 -1.738 RESID 35 (R): HA 4.276 4.276 4.162 0.114 RESID 35 (R): CA 58.025 58.025 56.117 1.908 RESID 35 (R): CB 30.289 30.289 29.845 0.444 RESID 35 (R): H 7.975 7.975 7.429 0.546 RESID 36 (L): N 118.931 118.931 121.131 -2.200 RESID 36 (L): HA 4.224 4.224 4.076 0.148 RESID 36 (L): CA 57.803 57.803 58.334 -0.531 RESID 36 (L): CB 42.193 42.193 42.029 0.164 RESID 36 (L): H 7.958 7.958 8.608 -0.650 RESID 37 (I): N 118.087 118.087 118.730 -0.643 RESID 37 (I): HA 3.931 3.931 3.745 0.185 RESID 37 (I): CA 63.859 63.859 63.886 -0.027 RESID 37 (I): CB 38.039 38.039 37.660 0.379 RESID 37 (I): H 7.904 7.904 7.567 0.337 RESID 38 (E): N 120.989 120.989 119.841 1.148 RESID 38 (E): HA 4.231 4.231 3.944 0.287 RESID 38 (E): CA 58.445 58.445 59.721 -1.276 RESID 38 (E): CB 29.011 29.011 29.484 -0.473 RESID 38 (E): H 8.041 8.041 7.480 0.561 RESID 39 (L): N 120.111 120.111 119.502 0.609 RESID 39 (L): HA 4.271 4.271 4.110 0.161 RESID 39 (L): CA 57.411 57.411 57.391 0.020 RESID 39 (L): CB 42.295 42.295 40.835 1.460 RESID 39 (L): H 8.173 8.173 7.769 0.404 RESID 40 (S): N 113.806 113.806 113.137 0.669 RESID 40 (S): HA 4.312 4.312 4.215 0.097 RESID 40 (S): CA 60.406 60.406 60.822 -0.416 RESID 40 (S): CB 63.646 63.646 63.189 0.457 RESID 40 (S): H 8.031 8.031 7.570 0.461 RESID 41 (Q): N 120.139 120.139 118.134 2.005 RESID 41 (Q): HA 4.396 4.396 4.272 0.124 RESID 41 (Q): CA 56.601 56.601 57.334 -0.733 RESID 41 (Q): CB 29.385 29.385 30.066 -0.681 RESID 41 (Q): H 7.956 7.956 7.729 0.227 RESID 42 (E): N 119.728 119.728 115.004 4.724 RESID 42 (E): HA 4.373 4.373 4.356 0.017 RESID 42 (E): CA 57.089 57.089 56.917 0.172 RESID 42 (E): CB 29.355 29.355 31.525 -2.170 RESID 42 (E): H 8.114 8.114 8.475 -0.361 RESID 43 (G): N 108.655 108.655 108.508 0.147 RESID 43 (G): CA 45.623 45.623 46.177 -0.554 RESID 43 (G): H 8.325 8.325 8.146 0.179 RESID 44 (G): N 107.872 107.872 106.872 1.000 RESID 44 (G): CA 45.487 45.487 44.255 1.232 RESID 44 (G): H 8.105 8.105 7.808 0.297 RESID 48 (G): CA 45.395 45.395 43.717 1.678 RESID 49 (P): HA 4.469 4.469 4.538 -0.069 RESID 49 (P): CA 65.430 65.430 64.271 1.159 RESID 49 (P): CB 32.321 32.321 32.067 0.254 RESID 50 (L): N 116.864 116.864 118.346 -1.482 RESID 50 (L): HA 4.202 4.202 4.244 -0.042 RESID 50 (L): CA 57.549 57.549 57.134 0.415 RESID 50 (L): CB 41.699 41.699 41.314 0.385 RESID 50 (L): H 8.336 8.336 8.035 0.301 RESID 51 (Y): N 118.433 118.433 120.141 -1.708 RESID 51 (Y): HA 4.165 4.165 4.240 -0.075 RESID 51 (Y): CA 61.034 61.034 60.028 1.006 RESID 51 (Y): CB 38.484 38.484 37.909 0.575 RESID 51 (Y): H 7.765 7.765 8.095 -0.330 RESID 52 (F): N 117.945 117.945 119.966 -2.021 RESID 52 (F): HA 4.260 4.260 3.753 0.507 RESID 52 (F): CA 61.251 61.251 60.510 0.741 RESID 52 (F): CB 39.319 39.319 39.809 -0.491 RESID 52 (F): H 7.873 7.873 7.461 0.412 RESID 53 (V): N 117.468 117.468 118.899 -1.431 RESID 53 (V): HA 3.652 3.652 3.480 0.172 RESID 53 (V): CA 66.298 66.298 65.480 0.818 RESID 53 (V): CB 31.810 31.810 31.438 0.372 RESID 53 (V): H 7.864 7.864 7.487 0.377 RESID 54 (V): N 116.929 116.929 120.776 -3.847 RESID 54 (V): HA 3.702 3.702 3.717 -0.015 RESID 54 (V): CA 66.067 66.067 66.245 -0.178 RESID 54 (V): CB 31.801 31.801 31.476 0.325 RESID 54 (V): H 7.958 7.958 8.436 -0.478 RESID 55 (N): N 115.543 115.543 116.798 -1.255 RESID 55 (N): HA 4.630 4.630 4.551 0.079 RESID 55 (N): CA 55.460 55.460 55.456 0.004 RESID 55 (N): CB 39.929 39.929 38.621 1.308 RESID 55 (N): H 7.823 7.823 7.616 0.207 RESID 56 (V): N 116.125 116.125 118.284 -2.159 RESID 56 (V): HA 4.097 4.097 3.739 0.358 RESID 56 (V): CA 64.139 64.139 64.710 -0.571 RESID 56 (V): CB 32.003 32.003 31.952 0.051 RESID 56 (V): H 7.664 7.664 7.089 0.575 RESID 57 (I): N 116.872 116.872 118.647 -1.775 RESID 57 (I): HA 4.009 4.009 3.826 0.183 RESID 57 (I): CA 63.550 63.550 62.760 0.790 RESID 57 (I): CB 37.763 37.763 36.714 1.050 RESID 57 (I): H 7.587 7.587 8.029 -0.442 RESID 58 (E): N 118.190 118.190 121.837 -3.647 RESID 58 (E): HA 4.199 4.199 4.074 0.125 RESID 58 (E): CA 60.305 60.305 61.632 -1.327 RESID 58 (E): H 8.114 8.114 7.786 0.328 RESID 59 (P): HA 4.509 4.509 4.369 0.140 RESID 59 (P): CA 65.562 65.562 65.140 0.422 RESID 59 (P): CB 31.466 31.466 31.189 0.277 RESID 60 (C): N 115.035 115.035 117.705 -2.670 RESID 60 (C): HA 4.268 4.268 4.073 0.195 RESID 60 (C): CA 62.113 62.113 62.347 -0.234 RESID 60 (C): CB 26.990 26.990 26.649 0.341 RESID 60 (C): H 7.913 7.913 7.553 0.360 RESID 61 (K): N 121.184 121.184 120.519 0.665 RESID 61 (K): HA 4.272 4.272 3.976 0.296 RESID 61 (K): CA 59.089 59.089 59.941 -0.852 RESID 61 (K): CB 32.428 32.428 31.996 0.432 RESID 61 (K): H 8.197 8.197 8.305 -0.108 RESID 62 (K): N 118.253 118.253 119.027 -0.774 RESID 62 (K): CA 57.844 57.844 58.803 -0.959 RESID 62 (K): CB 32.090 32.090 32.217 -0.126 RESID 62 (K): H 7.982 7.982 7.813 0.169 RESID 63 (F): N 118.763 118.763 116.274 2.489 RESID 63 (F): HA 4.255 4.255 4.474 -0.219 RESID 63 (F): CA 60.534 60.534 59.762 0.772 RESID 63 (F): CB 39.150 39.150 39.223 -0.073 RESID 63 (F): H 8.155 8.155 7.465 0.690 RESID 64 (S): N 114.881 114.881 115.293 -0.412 RESID 64 (S): HA 4.268 4.268 4.291 -0.023 RESID 64 (S): CA 61.588 61.588 62.004 -0.416 RESID 64 (S): CB 63.175 63.175 63.132 0.043 RESID 64 (S): H 8.218 8.218 8.046 0.172 RESID 65 (E): N 120.937 120.937 118.843 2.094 RESID 65 (E): HA 4.284 4.284 4.248 0.036 RESID 65 (E): CA 58.211 58.211 58.237 -0.027 RESID 65 (E): CB 28.962 28.962 29.982 -1.020 RESID 65 (E): H 8.067 8.067 7.908 0.159 RESID 66 (L): N 118.904 118.904 119.601 -0.697 RESID 66 (L): HA 4.263 4.263 4.023 0.240 RESID 66 (L): CA 57.222 57.222 57.454 -0.232 RESID 66 (L): CB 42.325 42.325 41.401 0.924 RESID 66 (L): H 8.003 8.003 7.374 0.629 RESID 67 (T): N 108.190 108.190 115.282 -7.092 RESID 67 (T): HA 4.043 4.043 4.231 -0.188 RESID 67 (T): CA 64.579 64.579 66.407 -1.828 RESID 67 (T): CB 69.410 69.410 68.269 1.141 RESID 67 (T): H 7.783 7.783 8.298 -0.515 RESID 68 (G): N 108.141 108.141 107.292 0.849 RESID 68 (G): CA 46.244 46.244 45.373 0.871 RESID 68 (G): H 7.964 7.964 7.488 0.476 RESID 69 (L): N 120.124 120.124 121.142 -1.018 RESID 69 (L): HA 4.352 4.352 4.607 -0.255 RESID 69 (L): CA 56.486 56.486 55.920 0.566 RESID 69 (L): CB 42.374 42.374 42.545 -0.171 RESID 69 (L): H 7.749 7.749 7.620 0.129 RESID 70 (V): N 115.546 115.546 117.885 -2.339 RESID 70 (V): HA 3.935 3.935 3.854 0.081 RESID 70 (V): CA 63.630 63.630 64.901 -1.272 RESID 70 (V): CB 32.264 32.264 32.142 0.122 RESID 70 (V): H 7.607 7.607 7.557 0.050 RESID 71 (F): N 119.035 119.035 116.942 2.093 RESID 71 (F): HA 4.558 4.558 4.517 0.041 RESID 71 (F): CA 58.547 58.547 59.239 -0.692 RESID 71 (F): CB 39.300 39.300 39.688 -0.389 RESID 71 (F): H 7.618 7.618 7.962 -0.344 RESID 72 (Y): N 118.365 118.365 118.855 -0.490 RESID 72 (Y): HA 4.579 4.579 4.648 -0.069 RESID 72 (Y): CA 58.097 58.097 59.075 -0.978 RESID 72 (Y): CB 39.244 39.244 40.936 -1.692 RESID 72 (Y): H 7.740 7.740 7.681 0.059 RESID 73 (L): N 121.184 121.184 122.299 -1.115 RESID 73 (L): HA 4.575 4.575 4.690 -0.115 RESID 73 (L): CA 53.549 53.549 51.355 2.193 RESID 73 (L): CB 42.081 42.081 43.722 -1.641 RESID 73 (L): H 7.713 7.713 7.945 -0.232 RESID 74 (P): HA 4.638 4.638 4.536 0.102 RESID 74 (P): CA 63.204 63.204 62.774 0.430 RESID 74 (P): CB 31.681 31.681 32.406 -0.725 RESID 75 (T): N 113.231 113.231 115.516 -2.285 RESID 75 (T): HA 4.339 4.339 4.429 -0.090 RESID 75 (T): CA 62.684 62.684 62.807 -0.123 RESID 75 (T): H 8.217 8.217 8.152 0.065 RESID 76 (D): N 120.892 120.892 117.942 2.950 RESID 76 (D): HA 4.790 4.790 4.577 0.213 RESID 76 (D): CA 54.239 54.239 53.704 0.535 RESID 76 (D): CB 40.315 40.315 41.995 -1.680 RESID 76 (D): H 8.406 8.406 7.463 0.943 RESID 77 (S): N 115.861 115.861 114.390 1.471 RESID 77 (S): HA 4.345 4.345 4.094 0.251 RESID 77 (S): CA 60.528 60.528 59.745 0.783 RESID 77 (S): CB 63.812 63.812 63.490 0.322 RESID 77 (S): H 8.238 8.238 8.314 -0.076 RESID 78 (G): N 110.440 110.440 106.190 4.250 RESID 78 (G): CA 46.653 46.653 44.852 1.801 RESID 78 (G): H 8.570 8.570 7.821 0.749 RESID 79 (E): N 121.242 121.242 122.147 -0.905 RESID 79 (E): HA 4.320 4.320 4.134 0.186 RESID 79 (E): CA 58.018 58.018 59.317 -1.299 RESID 79 (E): CB 29.082 29.082 29.541 -0.459 RESID 79 (E): H 8.237 8.237 8.365 -0.128 RESID 80 (K): N 119.708 119.708 118.701 1.007 RESID 80 (K): HA 4.319 4.319 4.024 0.295 RESID 80 (K): CA 57.881 57.881 58.975 -1.094 RESID 80 (K): CB 32.746 32.746 31.575 1.171 RESID 80 (K): H 8.252 8.252 8.608 -0.356 RESID 81 (M): N 119.849 119.849 117.789 2.060 RESID 81 (M): HA 4.367 4.367 4.325 0.042 RESID 81 (M): CA 57.845 57.845 59.078 -1.233 RESID 81 (M): CB 32.658 32.658 32.387 0.271 RESID 81 (M): H 8.419 8.419 7.734 0.685 RESID 82 (T): N 114.947 114.947 114.963 -0.016 RESID 82 (T): HA 4.132 4.132 3.994 0.138 RESID 82 (T): CA 65.377 65.377 66.100 -0.723 RESID 82 (T): CB 69.035 69.035 68.368 0.667 RESID 82 (T): H 8.115 8.115 8.217 -0.102 RESID 83 (E): N 121.416 121.416 119.141 2.275 RESID 83 (E): HA 4.373 4.373 4.252 0.121 RESID 83 (E): CA 58.064 58.064 58.648 -0.584 RESID 83 (E): CB 28.942 28.942 29.532 -0.591 RESID 83 (E): H 8.336 8.336 8.230 0.106 RESID 84 (S): N 115.783 115.783 114.185 1.598 RESID 84 (S): HA 4.278 4.278 4.399 -0.121 RESID 84 (S): CA 61.685 61.685 60.103 1.582 RESID 84 (S): H 8.191 8.191 7.677 0.514 RESID 85 (K): N 121.318 121.318 122.718 -1.400 RESID 85 (K): HA 4.085 4.085 4.226 -0.141 RESID 85 (K): CA 59.788 59.788 59.498 0.290 RESID 85 (K): CB 32.430 32.430 32.194 0.236 RESID 85 (K): H 8.113 8.113 8.592 -0.479 RESID 86 (S): N 115.042 115.042 113.899 1.143 RESID 86 (S): HA 4.389 4.389 4.295 0.094 RESID 86 (S): CA 61.437 61.437 60.944 0.493 RESID 86 (S): CB 63.116 63.116 62.879 0.237 RESID 86 (S): H 8.066 8.066 7.817 0.249 RESID 87 (V): N 122.920 122.920 121.109 1.811 RESID 87 (V): HA 4.380 4.380 3.852 0.528 RESID 87 (V): CA 66.123 66.123 65.115 1.008 RESID 87 (V): CB 31.379 31.379 31.812 -0.433 RESID 87 (V): H 8.103 8.103 7.605 0.498 RESID 88 (L): N 119.501 119.501 120.691 -1.190 RESID 88 (L): HA 4.122 4.122 4.023 0.099 RESID 88 (L): CA 57.906 57.906 57.935 -0.029 RESID 88 (L): CB 41.944 41.944 41.480 0.464 RESID 88 (L): H 8.146 8.146 7.741 0.405 RESID 89 (K): N 120.285 120.285 117.568 2.717 RESID 89 (K): HA 4.095 4.095 4.105 -0.010 RESID 89 (K): CA 59.887 59.887 59.342 0.545 RESID 89 (K): CB 32.226 32.226 32.545 -0.319 RESID 89 (K): H 8.245 8.245 7.622 0.623 RESID 90 (S): N 115.131 115.131 114.121 1.010 RESID 90 (S): HA 4.362 4.362 4.381 -0.019 RESID 90 (S): CA 61.815 61.815 60.036 1.779 RESID 90 (S): H 8.037 8.037 7.670 0.367 RESID 91 (L): N 120.855 120.855 121.384 -0.529 RESID 91 (L): HA 4.148 4.148 4.290 -0.142 RESID 91 (L): CA 58.413 58.413 57.485 0.928 RESID 91 (L): CB 42.175 42.175 41.736 0.439 RESID 91 (L): H 8.445 8.445 7.760 0.685 RESID 92 (T): N 112.933 112.933 115.857 -2.924 RESID 92 (T): HA 3.904 3.904 3.913 -0.009 RESID 92 (T): CA 67.390 67.390 66.439 0.951 RESID 92 (T): CB 69.367 69.367 68.152 1.215 RESID 92 (T): H 8.383 8.383 7.668 0.715 RESID 93 (E): N 120.387 120.387 120.479 -0.092 RESID 93 (E): CA 59.487 59.487 59.417 0.070 RESID 93 (E): CB 29.145 29.145 29.435 -0.290 RESID 93 (E): H 7.971 7.971 8.356 -0.385 RESID 94 (K): N 118.470 118.470 117.766 0.704 RESID 94 (K): HA 4.166 4.166 4.131 0.035 RESID 94 (K): CA 59.046 59.046 58.352 0.694 RESID 94 (K): CB 32.347 32.347 32.598 -0.251 RESID 94 (K): H 7.804 7.804 7.940 -0.136 RESID 95 (L): N 118.397 118.397 119.289 -0.892 RESID 95 (L): HA 4.159 4.159 4.247 -0.088 RESID 95 (L): CA 57.877 57.877 56.936 0.941 RESID 95 (L): CB 41.949 41.949 42.169 -0.220 RESID 95 (L): H 8.256 8.256 7.741 0.515 RESID 96 (K): N 117.747 117.747 119.158 -1.411 RESID 96 (K): HA 3.940 3.940 3.996 -0.056 RESID 96 (K): CA 60.282 60.282 59.700 0.582 RESID 96 (K): CB 32.349 32.349 32.138 0.211 RESID 96 (K): H 8.105 8.105 8.732 -0.627 RESID 97 (K): N 116.451 116.451 119.634 -3.183 RESID 97 (K): HA 4.167 4.167 4.190 -0.023 RESID 97 (K): CA 58.543 58.543 57.481 1.062 RESID 97 (K): CB 32.151 32.151 32.136 0.015 RESID 97 (K): H 7.520 7.520 7.529 -0.009 RESID 98 (I): N 117.587 117.587 122.259 -4.672 RESID 98 (I): HA 3.930 3.930 3.783 0.147 RESID 98 (I): CA 64.299 64.299 63.865 0.434 RESID 98 (I): CB 37.749 37.749 38.059 -0.310 RESID 98 (I): H 7.782 7.782 7.627 0.155 RESID 99 (V): N 116.989 116.989 119.831 -2.842 RESID 99 (V): HA 3.825 3.825 3.631 0.194 RESID 99 (V): CA 65.963 65.963 65.530 0.433 RESID 99 (V): CB 31.482 31.482 31.422 0.060 RESID 99 (V): H 7.917 7.917 7.509 0.408 RESID 100 (E): N 116.782 116.782 119.120 -2.338 RESID 100 (E): HA 4.213 4.213 4.198 0.015 RESID 100 (E): CA 57.974 57.974 58.298 -0.324 RESID 100 (E): CB 28.923 28.923 30.510 -1.587 RESID 100 (E): H 7.702 7.702 8.151 -0.449 RESID 101 (L): N 118.218 118.218 118.751 -0.533 RESID 101 (L): HA 4.155 4.155 4.432 -0.277 RESID 101 (L): CA 55.736 55.736 55.911 -0.175 RESID 101 (L): CB 43.039 43.039 44.251 -1.212 RESID 101 (L): H 7.751 7.751 7.799 -0.048 RESID 102 (I): N 119.412 119.412 117.624 1.788 RESID 102 (I): HA 3.727 3.727 4.516 -0.789 RESID 102 (I): CA 61.809 61.809 58.859 2.950 RESID 102 (I): H 7.559 7.559 8.335 -0.776 RESID 103 (P): HA 4.587 4.587 4.362 0.225 RESID 103 (P): CA 64.289 64.289 64.422 -0.133 RESID 103 (P): CB 31.886 31.886 31.864 0.022 RESID 104 (S): N 112.794 112.794 113.211 -0.417 RESID 104 (S): HA 4.571 4.571 4.268 0.303 RESID 104 (S): CA 59.286 59.286 60.403 -1.117 RESID 104 (S): CB 63.849 63.849 62.758 1.091 RESID 104 (S): H 8.100 8.100 8.376 -0.276 RESID 105 (T): N 114.655 114.655 113.130 1.525 RESID 105 (T): HA 4.318 4.318 4.436 -0.118 RESID 105 (T): CA 64.056 64.056 63.873 0.183 RESID 105 (T): CB 69.861 69.861 69.472 0.389 RESID 105 (T): H 8.186 8.186 7.534 0.652 RESID 106 (S): N 116.165 116.165 118.743 -2.578 RESID 106 (S): HA 4.344 4.344 4.123 0.221 RESID 106 (S): CA 60.864 60.864 61.830 -0.966 RESID 106 (S): CB 63.462 63.462 62.543 0.919 RESID 106 (S): H 8.200 8.200 8.048 0.152 RESID 107 (S): N 116.732 116.732 118.865 -2.133 RESID 107 (S): HA 4.413 4.413 4.260 0.153 RESID 107 (S): CA 60.051 60.051 60.775 -0.724 RESID 107 (S): CB 63.921 63.921 63.076 0.845 RESID 107 (S): H 8.114 8.114 8.089 0.025 RESID 108 (A): N 122.523 122.523 122.705 -0.182 RESID 108 (A): HA 4.434 4.434 4.402 0.032 RESID 108 (A): CA 53.482 53.482 53.609 -0.128 RESID 108 (A): CB 19.331 19.331 18.839 0.492 RESID 108 (A): H 8.022 8.022 8.145 -0.123 RESID 109 (V): N 117.146 117.146 121.191 -4.045 RESID 109 (V): HA 3.788 3.788 3.782 0.006 RESID 109 (V): CA 66.835 66.835 68.497 -1.662 RESID 109 (V): H 7.829 7.829 8.416 -0.587 RESID 110 (P): HA 4.480 4.480 4.350 0.130 RESID 110 (P): CA 65.445 65.445 65.021 0.424 RESID 110 (P): CB 31.379 31.379 31.262 0.116 RESID 111 (L): N 117.393 117.393 118.749 -1.356 RESID 111 (L): HA 4.213 4.213 4.331 -0.118 RESID 111 (L): CA 57.782 57.782 56.896 0.886 RESID 111 (L): CB 42.448 42.448 42.636 -0.188 RESID 111 (L): H 7.538 7.538 7.524 0.014 RESID 112 (I): N 117.001 117.001 119.400 -2.399 RESID 112 (I): HA 4.001 4.001 4.297 -0.296 RESID 112 (I): CA 64.626 64.626 63.079 1.547 RESID 112 (I): H 8.118 8.118 8.786 -0.668 RESID 113 (G): N 106.840 106.840 108.976 -2.136 RESID 113 (G): CA 47.772 47.772 47.265 0.507 RESID 113 (G): H 8.409 8.409 8.587 -0.178 RESID 114 (K): N 120.736 120.736 121.806 -1.070 RESID 114 (K): HA 4.120 4.120 3.964 0.156 RESID 114 (K): CA 59.138 59.138 58.812 0.326 RESID 114 (K): H 7.847 7.847 7.481 0.366 RESID 115 (Y): N 117.055 117.055 118.506 -1.451 RESID 115 (Y): HA 4.272 4.272 4.672 -0.400 RESID 115 (Y): CA 60.430 60.430 60.705 -0.275 RESID 115 (Y): H 7.891 7.891 8.108 -0.217 RESID 116 (M): H 8.170 8.170 7.664 0.506 RESID 117 (L): N 117.768 117.768 118.280 -0.512 RESID 117 (L): HA 3.909 3.909 3.986 -0.077 RESID 117 (L): CA 58.594 58.594 57.275 1.319 RESID 117 (L): CB 41.336 41.336 41.620 -0.284 RESID 117 (L): H 7.781 7.781 7.653 0.128 RESID 118 (F): N 118.204 118.204 119.533 -1.329 RESID 118 (F): HA 4.428 4.428 4.105 0.323 RESID 118 (F): CA 60.735 60.735 61.676 -0.941 RESID 118 (F): H 8.024 8.024 7.672 0.352 RESID 119 (T): N 114.941 114.941 114.508 0.433 RESID 119 (T): HA 3.972 3.972 4.054 -0.082 RESID 119 (T): CA 67.518 67.518 66.849 0.669 RESID 119 (T): CB 69.194 69.194 68.565 0.629 RESID 119 (T): H 8.171 8.171 7.957 0.214 RESID 120 (K): N 121.758 121.758 121.561 0.197 RESID 120 (K): HA 3.980 3.980 4.016 -0.036 RESID 120 (K): CA 60.810 60.810 59.739 1.071 RESID 120 (K): CB 32.515 32.515 32.368 0.147 RESID 120 (K): H 8.359 8.359 7.757 0.602 RESID 121 (E): N 117.504 117.504 115.841 1.663 RESID 121 (E): HA 4.214 4.214 4.237 -0.023 RESID 121 (E): CA 59.240 59.240 57.678 1.562 RESID 121 (E): CB 28.383 28.383 30.214 -1.831 RESID 121 (E): H 8.222 8.222 7.810 0.412 RESID 122 (F): N 121.586 121.586 118.918 2.668 RESID 122 (F): HA 4.294 4.294 4.480 -0.186 RESID 122 (F): CA 61.574 61.574 59.804 1.770 RESID 122 (F): CB 39.359 39.359 40.472 -1.113 RESID 122 (F): H 8.562 8.562 7.826 0.736 RESID 123 (V): N 121.558 121.558 121.097 0.461 RESID 123 (V): HA 3.516 3.516 3.663 -0.147 RESID 123 (V): CA 67.608 67.608 66.604 1.004 RESID 123 (V): CB 31.461 31.461 31.902 -0.441 RESID 123 (V): H 8.784 8.784 8.965 -0.181 RESID 124 (E): N 118.314 118.314 119.557 -1.243 RESID 124 (E): HA 4.042 4.042 3.983 0.059 RESID 124 (E): CA 60.207 60.207 59.184 1.022 RESID 124 (E): CB 28.425 28.425 28.944 -0.519 RESID 124 (E): H 8.564 8.564 8.633 -0.069 RESID 125 (S): N 114.779 114.779 115.425 -0.646 RESID 125 (S): HA 4.265 4.265 4.071 0.194 RESID 125 (S): CA 62.342 62.342 61.692 0.650 RESID 125 (S): CB 63.162 63.162 62.661 0.501 RESID 125 (S): H 8.348 8.348 8.155 0.193 RESID 126 (S): N 118.464 118.464 117.930 0.534 RESID 126 (S): HA 4.069 4.069 4.163 -0.094 RESID 126 (S): CA 62.846 62.846 61.869 0.977 RESID 126 (S): H 8.144 8.144 8.014 0.130 RESID 127 (I): N 124.705 124.705 121.958 2.747 RESID 127 (I): HA 3.681 3.681 4.156 -0.475 RESID 127 (I): CA 65.641 65.641 63.060 2.581 RESID 127 (I): CB 38.034 38.034 37.684 0.350 RESID 127 (I): H 8.280 8.280 7.717 0.563 RESID 128 (K): N 119.907 119.907 121.901 -1.994 RESID 128 (K): CA 59.885 59.885 59.662 0.223 RESID 128 (K): CB 32.248 32.248 32.321 -0.073 RESID 128 (K): H 7.741 7.741 7.456 0.285 RESID 129 (I): N 118.807 118.807 119.569 -0.762 RESID 129 (I): HA 4.107 4.107 3.715 0.392 RESID 129 (I): CA 64.392 64.392 65.231 -0.839 RESID 129 (I): CB 38.050 38.050 38.183 -0.133 RESID 129 (I): H 8.215 8.215 8.379 -0.164 RESID 130 (T): N 117.328 117.328 113.426 3.902 RESID 130 (T): HA 3.921 3.921 3.841 0.080 RESID 130 (T): CA 68.210 68.210 65.994 2.216 RESID 130 (T): H 7.988 7.988 7.719 0.269 RESID 131 (E): N 118.968 118.968 121.226 -2.258 RESID 131 (E): HA 3.978 3.978 4.053 -0.075 RESID 131 (E): CA 59.600 59.600 59.051 0.549 RESID 131 (E): H 8.439 8.439 7.605 0.834 RESID 132 (E): N 118.712 118.712 117.747 0.965 RESID 132 (E): HA 4.226 4.226 4.259 -0.033 RESID 132 (E): CA 59.267 59.267 58.469 0.797 RESID 132 (E): CB 28.619 28.619 30.199 -1.580 RESID 132 (E): H 7.987 7.987 7.859 0.128 RESID 133 (V): N 120.060 120.060 120.564 -0.504 RESID 133 (V): HA 3.867 3.867 4.026 -0.159 RESID 133 (V): CA 66.330 66.330 63.156 3.174 RESID 133 (V): CB 32.156 32.156 32.085 0.071 RESID 133 (V): H 8.341 8.341 7.575 0.766 RESID 134 (I): N 119.699 119.699 121.916 -2.217 RESID 134 (I): HA 3.860 3.860 3.703 0.157 RESID 134 (I): CA 65.184 65.184 64.890 0.294 RESID 134 (I): CB 37.902 37.902 37.391 0.511 RESID 134 (I): H 8.331 8.331 8.550 -0.219 RESID 135 (N): N 117.396 117.396 116.134 1.262 RESID 135 (N): HA 4.675 4.675 4.405 0.270 RESID 135 (N): CA 55.505 55.505 55.928 -0.423 RESID 135 (N): CB 39.127 39.127 38.128 0.999 RESID 135 (N): H 8.318 8.318 8.373 -0.055 RESID 136 (T): N 111.419 111.419 112.900 -1.481 RESID 136 (T): HA 4.308 4.308 4.364 -0.056 RESID 136 (T): CA 63.872 63.872 65.265 -1.393 RESID 136 (T): CB 69.779 69.779 69.647 0.132 RESID 136 (T): H 8.006 8.006 7.946 0.060 RESID 137 (H): N 118.612 118.612 121.684 -3.072 RESID 137 (H): HA 4.703 4.703 4.200 0.503 RESID 137 (H): CA 56.460 56.460 59.940 -3.480 RESID 137 (H): CB 28.712 28.712 29.998 -1.286 RESID 137 (H): H 8.013 8.013 7.904 0.109 RESID 138 (H): N 118.709 118.709 117.333 1.376 RESID 138 (H): HA 4.826 4.826 4.321 0.505 RESID 138 (H): CA 55.514 55.514 59.144 -3.630 RESID 138 (H): CB 29.246 29.246 30.044 -0.798 RESID 138 (H): H 8.169 8.169 8.566 -0.397 RESID 139 (R): N 123.025 123.025 119.202 3.823 RESID 139 (R): HA 4.566 4.566 4.208 0.358 RESID 139 (R): CA 56.394 56.394 58.610 -2.216 RESID 139 (R): CB 31.021 31.021 30.739 0.281 RESID 139 (R): H 8.419 8.419 8.431 -0.012 N HA C CA CB H RESID 9 (A): -2.523 0.018 ----- -0.401 -0.533 -0.140 RESID 10 (M): 1.456 0.164 ----- -0.479 -0.708 0.116 RESID 11 (V): 3.276 0.124 ----- 1.982 0.230 0.060 RESID 12 (I): 0.024 -0.082 ----- 1.433 -0.974 -0.090 RESID 13 (D): -0.008 -0.254 ----- 1.393 -1.699 0.402 RESID 14 (H): -1.304 0.069 ----- 1.166 -1.701 0.095 RESID 15 (I): 0.679 -0.041 ----- 2.697 1.324 0.489 RESID 16 (L): -3.612 1.874 ----- 0.184 ----- 0.577 RESID 17 (K): 0.531 0.093 ----- 0.921 0.265 0.281 RESID 18 (C): -1.467 0.065 ----- 0.678 -0.255 0.003 RESID 19 (V): -1.302 -0.232 ----- 1.633 -0.193 0.772 RESID 20 (F): 0.263 -0.092 ----- 2.128 0.166 -0.034 RESID 21 (D): -1.182 0.004 ----- 0.341 -0.821 0.902 RESID 22 (K): -1.485 0.136 ----- -0.759 -0.234 0.292 RESID 23 (I): -0.763 0.300 ----- 0.635 ----- 0.772 RESID 24 (C): 1.504 -0.185 ----- 1.526 -0.629 0.368 RESID 25 (K): -2.190 ----- ----- -1.121 0.255 0.320 RESID 26 (I): 1.981 0.031 ----- 2.007 -0.311 0.525 RESID 27 (G): 0.343 ----- ----- -0.093 ----- 0.876 RESID 28 (T): -3.761 -0.253 ----- -1.366 0.702 0.145 RESID 29 (E): -1.825 ----- ----- -1.604 0.360 0.374 RESID 30 (S): -0.465 0.270 ----- -0.711 ----- 0.520 RESID 31 (V): 1.919 0.274 ----- -1.058 0.762 0.775 RESID 32 (E): 0.138 0.185 ----- -1.242 -0.714 0.615 RESID 33 (A): 0.304 0.203 ----- 0.469 0.737 0.558 RESID 34 (G): -1.008 ----- ----- 0.640 ----- 0.168 RESID 35 (R): -1.738 0.114 ----- 1.908 0.444 0.546 RESID 36 (L): -2.200 0.148 ----- -0.531 0.164 -0.650 RESID 37 (I): -0.643 0.185 ----- -0.027 0.379 0.337 RESID 38 (E): 1.148 0.287 ----- -1.276 -0.473 0.561 RESID 39 (L): 0.609 0.161 ----- 0.020 1.460 0.404 RESID 40 (S): 0.669 0.097 ----- -0.416 0.457 0.461 RESID 41 (Q): 2.005 0.124 ----- -0.733 -0.681 0.227 RESID 42 (E): 4.724 0.017 ----- 0.172 -2.170 -0.361 RESID 43 (G): 0.147 ----- ----- -0.554 ----- 0.179 RESID 44 (G): 1.000 ----- ----- 1.232 ----- 0.297 RESID 48 (G): ----- ----- ----- 1.678 ----- ----- RESID 49 (P): ----- -0.069 ----- 1.159 0.254 ----- RESID 50 (L): -1.482 -0.042 ----- 0.415 0.385 0.301 RESID 51 (Y): -1.708 -0.075 ----- 1.006 0.575 -0.330 RESID 52 (F): -2.021 0.507 ----- 0.741 -0.491 0.412 RESID 53 (V): -1.431 0.172 ----- 0.818 0.372 0.377 RESID 54 (V): -3.847 -0.015 ----- -0.178 0.325 -0.478 RESID 55 (N): -1.255 0.079 ----- 0.004 1.308 0.207 RESID 56 (V): -2.159 0.358 ----- -0.571 0.051 0.575 RESID 57 (I): -1.775 0.183 ----- 0.790 1.050 -0.442 RESID 58 (E): -3.647 0.125 ----- -1.327 ----- 0.328 RESID 59 (P): ----- 0.140 ----- 0.422 0.277 ----- RESID 60 (C): -2.670 0.195 ----- -0.234 0.341 0.360 RESID 61 (K): 0.665 0.296 ----- -0.852 0.432 -0.108 RESID 62 (K): -0.774 ----- ----- -0.959 -0.126 0.169 RESID 63 (F): 2.489 -0.219 ----- 0.772 -0.073 0.690 RESID 64 (S): -0.412 -0.023 ----- -0.416 0.043 0.172 RESID 65 (E): 2.094 0.036 ----- -0.027 -1.020 0.159 RESID 66 (L): -0.697 0.240 ----- -0.232 0.924 0.629 RESID 67 (T): -7.092 -0.188 ----- -1.828 1.141 -0.515 RESID 68 (G): 0.849 ----- ----- 0.871 ----- 0.476 RESID 69 (L): -1.018 -0.255 ----- 0.566 -0.171 0.129 RESID 70 (V): -2.339 0.081 ----- -1.272 0.122 0.050 RESID 71 (F): 2.093 0.041 ----- -0.692 -0.389 -0.344 RESID 72 (Y): -0.490 -0.069 ----- -0.978 -1.692 0.059 RESID 73 (L): -1.115 -0.115 ----- 2.193 -1.641 -0.232 RESID 74 (P): ----- 0.102 ----- 0.430 -0.725 ----- RESID 75 (T): -2.285 -0.090 ----- -0.123 ----- 0.065 RESID 76 (D): 2.950 0.213 ----- 0.535 -1.680 0.943 RESID 77 (S): 1.471 0.251 ----- 0.783 0.322 -0.076 RESID 78 (G): 4.250 ----- ----- 1.801 ----- 0.749 RESID 79 (E): -0.905 0.186 ----- -1.299 -0.459 -0.128 RESID 80 (K): 1.007 0.295 ----- -1.094 1.171 -0.356 RESID 81 (M): 2.060 0.042 ----- -1.233 0.271 0.685 RESID 82 (T): -0.016 0.138 ----- -0.723 0.667 -0.102 RESID 83 (E): 2.275 0.121 ----- -0.584 -0.591 0.106 RESID 84 (S): 1.598 -0.121 ----- 1.582 ----- 0.514 RESID 85 (K): -1.400 -0.141 ----- 0.290 0.236 -0.479 RESID 86 (S): 1.143 0.094 ----- 0.493 0.237 0.249 RESID 87 (V): 1.811 0.528 ----- 1.008 -0.433 0.498 RESID 88 (L): -1.190 0.099 ----- -0.029 0.464 0.405 RESID 89 (K): 2.717 -0.010 ----- 0.545 -0.319 0.623 RESID 90 (S): 1.010 -0.019 ----- 1.779 ----- 0.367 RESID 91 (L): -0.529 -0.142 ----- 0.928 0.439 0.685 RESID 92 (T): -2.924 -0.009 ----- 0.951 1.215 0.715 RESID 93 (E): -0.092 ----- ----- 0.070 -0.290 -0.385 RESID 94 (K): 0.704 0.035 ----- 0.694 -0.251 -0.136 RESID 95 (L): -0.892 -0.088 ----- 0.941 -0.220 0.515 RESID 96 (K): -1.411 -0.056 ----- 0.582 0.211 -0.627 RESID 97 (K): -3.183 -0.023 ----- 1.062 0.015 -0.009 RESID 98 (I): -4.672 0.147 ----- 0.434 -0.310 0.155 RESID 99 (V): -2.842 0.194 ----- 0.433 0.060 0.408 RESID 100 (E): -2.338 0.015 ----- -0.324 -1.587 -0.449 RESID 101 (L): -0.533 -0.277 ----- -0.175 -1.212 -0.048 RESID 102 (I): 1.788 -0.789 ----- 2.950 ----- -0.776 RESID 103 (P): ----- 0.225 ----- -0.133 0.022 ----- RESID 104 (S): -0.417 0.303 ----- -1.117 1.091 -0.276 RESID 105 (T): 1.525 -0.118 ----- 0.183 0.389 0.652 RESID 106 (S): -2.578 0.221 ----- -0.966 0.919 0.152 RESID 107 (S): -2.133 0.153 ----- -0.724 0.845 0.025 RESID 108 (A): -0.182 0.032 ----- -0.128 0.492 -0.123 RESID 109 (V): -4.045 0.006 ----- -1.662 ----- -0.587 RESID 110 (P): ----- 0.130 ----- 0.424 0.116 ----- RESID 111 (L): -1.356 -0.118 ----- 0.886 -0.188 0.014 RESID 112 (I): -2.399 -0.296 ----- 1.547 ----- -0.668 RESID 113 (G): -2.136 ----- ----- 0.507 ----- -0.178 RESID 114 (K): -1.070 0.156 ----- 0.326 ----- 0.366 RESID 115 (Y): -1.451 -0.400 ----- -0.275 ----- -0.217 RESID 116 (M): ----- ----- ----- ----- ----- 0.506 RESID 117 (L): -0.512 -0.077 ----- 1.319 -0.284 0.128 RESID 118 (F): -1.329 0.323 ----- -0.941 ----- 0.352 RESID 119 (T): 0.433 -0.082 ----- 0.669 0.629 0.214 RESID 120 (K): 0.197 -0.036 ----- 1.071 0.147 0.602 RESID 121 (E): 1.663 -0.023 ----- 1.562 -1.831 0.412 RESID 122 (F): 2.668 -0.186 ----- 1.770 -1.113 0.736 RESID 123 (V): 0.461 -0.147 ----- 1.004 -0.441 -0.181 RESID 124 (E): -1.243 0.059 ----- 1.022 -0.519 -0.069 RESID 125 (S): -0.646 0.194 ----- 0.650 0.501 0.193 RESID 126 (S): 0.534 -0.094 ----- 0.977 ----- 0.130 RESID 127 (I): 2.747 -0.475 ----- 2.581 0.350 0.563 RESID 128 (K): -1.994 ----- ----- 0.223 -0.073 0.285 RESID 129 (I): -0.762 0.392 ----- -0.839 -0.133 -0.164 RESID 130 (T): 3.902 0.080 ----- 2.216 ----- 0.269 RESID 131 (E): -2.258 -0.075 ----- 0.549 ----- 0.834 RESID 132 (E): 0.965 -0.033 ----- 0.797 -1.580 0.128 RESID 133 (V): -0.504 -0.159 ----- 3.174 0.071 0.766 RESID 134 (I): -2.217 0.157 ----- 0.294 0.511 -0.219 RESID 135 (N): 1.262 0.270 ----- -0.423 0.999 -0.055 RESID 136 (T): -1.481 -0.056 ----- -1.393 0.132 0.060 RESID 137 (H): -3.072 0.503 ----- -3.480 -1.286 0.109 RESID 138 (H): 1.376 0.505 ----- -3.630 -0.798 -0.397 RESID 139 (R): 3.823 0.358 ----- -2.216 0.281 -0.012 DATA CS_STAT_INFO N RMS: 2.032 ppm Count: 121 Average Difference: 0.373 +/- 2.005 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 131 Average Difference: -0.065 +/- 0.264 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: 1.199 ppm Count: 128 Average Difference: -0.245 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 0.774 ppm Count: 104 Average Difference: 0.053 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 123 Average Difference: -0.188 +/- 0.387 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.638 0.100 RESID 8 (H): CA 55.776 55.776 56.124 -0.348 RESID 8 (H): CB 29.344 29.344 29.066 0.278 RESID 8 (H): H 8.686 8.686 8.159 0.527 RESID 9 (A): N 124.079 124.079 126.103 -2.024 RESID 9 (A): HA 4.387 4.387 4.495 -0.108 RESID 9 (A): CA 53.287 53.287 53.039 0.248 RESID 9 (A): CB 19.175 19.175 20.517 -1.342 RESID 9 (A): H 8.457 8.457 8.369 0.088 RESID 10 (M): N 120.430 120.430 119.013 1.417 RESID 10 (M): HA 4.390 4.390 4.500 -0.110 RESID 10 (M): CA 57.753 57.753 57.970 -0.217 RESID 10 (M): CB 32.355 32.355 33.071 -0.716 RESID 10 (M): H 8.545 8.545 8.413 0.132 RESID 11 (V): N 119.159 119.159 116.608 2.551 RESID 11 (V): HA 4.016 4.016 4.136 -0.120 RESID 11 (V): CA 65.271 65.271 63.664 1.607 RESID 11 (V): CB 31.611 31.611 30.972 0.639 RESID 11 (V): H 8.339 8.339 8.446 -0.107 RESID 12 (I): N 119.461 119.461 119.525 -0.064 RESID 12 (I): HA 3.953 3.953 4.072 -0.119 RESID 12 (I): CA 64.334 64.334 63.467 0.867 RESID 12 (I): CB 37.496 37.496 38.419 -0.923 RESID 12 (I): H 7.705 7.705 7.991 -0.286 RESID 13 (D): N 119.460 119.460 118.953 0.507 RESID 13 (D): HA 4.384 4.384 4.672 -0.288 RESID 13 (D): CA 57.524 57.524 55.743 1.781 RESID 13 (D): CB 39.412 39.412 41.230 -1.818 RESID 13 (D): H 8.172 8.172 7.859 0.313 RESID 14 (H): N 116.421 116.421 118.381 -1.960 RESID 14 (H): HA 4.540 4.540 4.553 -0.013 RESID 14 (H): CA 58.748 58.748 59.755 -1.007 RESID 14 (H): CB 28.652 28.652 30.698 -2.046 RESID 14 (H): H 8.138 8.138 7.749 0.389 RESID 15 (I): N 119.970 119.970 119.857 0.113 RESID 15 (I): HA 3.808 3.808 3.841 -0.033 RESID 15 (I): CA 65.404 65.404 64.586 0.818 RESID 15 (I): CB 37.787 37.787 37.796 -0.009 RESID 15 (I): H 8.224 8.224 7.756 0.468 RESID 16 (L): N 118.635 118.635 121.126 -2.491 RESID 16 (L): HA 3.992 3.992 3.180 0.812 RESID 16 (L): CA 58.786 58.786 58.107 0.679 RESID 16 (L): H 8.480 8.480 7.920 0.560 RESID 17 (K): N 118.257 118.257 117.797 0.460 RESID 17 (K): HA 4.094 4.094 4.046 0.048 RESID 17 (K): CA 59.882 59.882 59.118 0.764 RESID 17 (K): CB 32.216 32.216 31.867 0.349 RESID 17 (K): H 8.098 8.098 7.851 0.247 RESID 18 (C): N 117.220 117.220 118.095 -0.875 RESID 18 (C): HA 4.329 4.329 4.228 0.101 RESID 18 (C): CA 63.218 63.218 62.863 0.355 RESID 18 (C): CB 26.822 26.822 27.705 -0.883 RESID 18 (C): H 7.899 7.899 8.014 -0.115 RESID 19 (V): N 118.929 118.929 119.943 -1.014 RESID 19 (V): HA 3.725 3.725 3.933 -0.208 RESID 19 (V): CA 67.080 67.080 65.921 1.159 RESID 19 (V): CB 32.057 32.057 32.262 -0.205 RESID 19 (V): H 8.352 8.352 7.660 0.692 RESID 20 (F): N 120.244 120.244 119.194 1.050 RESID 20 (F): HA 4.274 4.274 4.317 -0.043 RESID 20 (F): CA 61.626 61.626 59.248 2.378 RESID 20 (F): CB 39.080 39.080 39.259 -0.179 RESID 20 (F): H 8.791 8.791 8.786 0.005 RESID 21 (D): N 118.761 118.761 120.281 -1.520 RESID 21 (D): HA 4.363 4.363 4.420 -0.057 RESID 21 (D): CA 57.517 57.517 57.043 0.474 RESID 21 (D): CB 40.068 40.068 40.893 -0.825 RESID 21 (D): H 8.705 8.705 7.900 0.805 RESID 22 (K): N 118.200 118.200 119.762 -1.562 RESID 22 (K): HA 4.194 4.194 4.092 0.102 RESID 22 (K): CA 58.593 58.593 59.325 -0.732 RESID 22 (K): CB 32.299 32.299 32.514 -0.215 RESID 22 (K): H 7.810 7.810 7.563 0.247 RESID 23 (I): N 118.534 118.534 119.091 -0.557 RESID 23 (I): HA 3.781 3.781 3.452 0.329 RESID 23 (I): CA 65.096 65.096 64.565 0.531 RESID 23 (I): H 8.351 8.351 7.625 0.726 RESID 24 (C): N 117.155 117.155 115.979 1.176 RESID 24 (C): HA 4.049 4.049 4.211 -0.162 RESID 24 (C): CA 63.499 63.499 61.980 1.519 RESID 24 (C): CB 26.626 26.626 27.171 -0.545 RESID 24 (C): H 8.203 8.203 7.689 0.514 RESID 25 (K): N 119.995 119.995 122.441 -2.446 RESID 25 (K): CA 58.762 58.762 60.075 -1.313 RESID 25 (K): CB 32.385 32.385 32.340 0.045 RESID 25 (K): H 7.760 7.760 7.289 0.471 RESID 26 (I): N 119.168 119.168 117.577 1.591 RESID 26 (I): HA 3.974 3.974 3.942 0.032 RESID 26 (I): CA 64.106 64.106 62.333 1.773 RESID 26 (I): CB 37.556 37.556 37.926 -0.370 RESID 26 (I): H 8.055 8.055 7.516 0.539 RESID 27 (G): N 108.257 108.257 107.832 0.425 RESID 27 (G): CA 46.989 46.989 47.415 -0.426 RESID 27 (G): H 8.568 8.568 7.715 0.853 RESID 28 (T): N 112.727 112.727 115.319 -2.592 RESID 28 (T): HA 3.912 3.912 3.956 -0.044 RESID 28 (T): CA 64.717 64.717 66.011 -1.294 RESID 28 (T): CB 69.375 69.375 67.963 1.412 RESID 28 (T): H 8.059 8.059 8.067 -0.008 RESID 29 (E): N 120.068 120.068 119.767 0.301 RESID 29 (E): CA 57.604 57.604 58.745 -1.141 RESID 29 (E): CB 29.093 29.093 29.398 -0.305 RESID 29 (E): H 8.113 8.113 8.087 0.026 RESID 30 (S): N 114.882 114.882 115.317 -0.435 RESID 30 (S): HA 4.374 4.374 4.264 0.110 RESID 30 (S): CA 60.353 60.353 60.377 -0.024 RESID 30 (S): H 8.060 8.060 7.394 0.666 RESID 31 (V): N 122.098 122.098 121.582 0.516 RESID 31 (V): HA 4.017 4.017 3.654 0.363 RESID 31 (V): CA 64.627 64.627 65.817 -1.190 RESID 31 (V): CB 31.985 31.985 31.495 0.490 RESID 31 (V): H 8.127 8.127 8.034 0.093 RESID 32 (E): N 120.280 120.280 119.850 0.430 RESID 32 (E): HA 4.318 4.318 4.086 0.232 RESID 32 (E): CA 57.887 57.887 59.151 -1.264 RESID 32 (E): CB 28.653 28.653 29.344 -0.691 RESID 32 (E): H 8.243 8.243 7.437 0.806 RESID 33 (A): N 121.715 121.715 121.438 0.277 RESID 33 (A): HA 4.189 4.189 3.956 0.233 RESID 33 (A): CA 54.724 54.724 54.425 0.299 RESID 33 (A): CB 18.728 18.728 17.816 0.912 RESID 33 (A): H 8.218 8.218 7.541 0.677 RESID 34 (G): N 104.656 104.656 105.465 -0.809 RESID 34 (G): CA 47.074 47.074 46.446 0.629 RESID 34 (G): H 8.308 8.308 7.824 0.484 RESID 35 (R): N 119.958 119.958 121.023 -1.065 RESID 35 (R): HA 4.276 4.276 4.134 0.142 RESID 35 (R): CA 58.025 58.025 55.553 2.472 RESID 35 (R): CB 30.289 30.289 29.364 0.925 RESID 35 (R): H 7.975 7.975 7.404 0.571 RESID 36 (L): N 118.931 118.931 121.480 -2.549 RESID 36 (L): HA 4.224 4.224 4.080 0.144 RESID 36 (L): CA 57.803 57.803 58.310 -0.507 RESID 36 (L): CB 42.193 42.193 41.887 0.306 RESID 36 (L): H 7.958 7.958 8.513 -0.555 RESID 37 (I): N 118.087 118.087 118.476 -0.389 RESID 37 (I): HA 3.931 3.931 3.696 0.235 RESID 37 (I): CA 63.859 63.859 63.333 0.526 RESID 37 (I): CB 38.039 38.039 37.660 0.379 RESID 37 (I): H 7.904 7.904 7.687 0.217 RESID 38 (E): N 120.989 120.989 120.832 0.157 RESID 38 (E): HA 4.231 4.231 3.989 0.242 RESID 38 (E): CA 58.445 58.445 59.349 -0.904 RESID 38 (E): CB 29.011 29.011 29.562 -0.551 RESID 38 (E): H 8.041 8.041 7.464 0.577 RESID 39 (L): N 120.111 120.111 120.366 -0.255 RESID 39 (L): HA 4.271 4.271 4.031 0.240 RESID 39 (L): CA 57.411 57.411 57.683 -0.272 RESID 39 (L): CB 42.295 42.295 41.375 0.920 RESID 39 (L): H 8.173 8.173 7.814 0.359 RESID 40 (S): N 113.806 113.806 113.395 0.411 RESID 40 (S): HA 4.312 4.312 4.094 0.218 RESID 40 (S): CA 60.406 60.406 61.101 -0.695 RESID 40 (S): CB 63.646 63.646 62.977 0.669 RESID 40 (S): H 8.031 8.031 7.727 0.304 RESID 41 (Q): N 120.139 120.139 117.446 2.693 RESID 41 (Q): HA 4.396 4.396 4.136 0.260 RESID 41 (Q): CA 56.601 56.601 57.865 -1.264 RESID 41 (Q): CB 29.385 29.385 28.932 0.453 RESID 41 (Q): H 7.956 7.956 7.857 0.099 RESID 42 (E): N 119.728 119.728 115.060 4.668 RESID 42 (E): HA 4.373 4.373 4.318 0.055 RESID 42 (E): CA 57.089 57.089 56.582 0.507 RESID 42 (E): CB 29.355 29.355 31.570 -2.215 RESID 42 (E): H 8.114 8.114 7.811 0.303 RESID 43 (G): N 108.655 108.655 109.047 -0.392 RESID 43 (G): CA 45.623 45.623 46.269 -0.646 RESID 43 (G): H 8.325 8.325 8.009 0.316 RESID 44 (G): N 107.872 107.872 108.063 -0.191 RESID 44 (G): CA 45.487 45.487 44.842 0.645 RESID 44 (G): H 8.105 8.105 8.057 0.048 RESID 48 (G): CA 45.395 45.395 43.756 1.639 RESID 49 (P): HA 4.469 4.469 4.518 -0.049 RESID 49 (P): CA 65.430 65.430 64.045 1.385 RESID 49 (P): CB 32.321 32.321 32.065 0.256 RESID 50 (L): N 116.864 116.864 118.525 -1.661 RESID 50 (L): HA 4.202 4.202 4.418 -0.216 RESID 50 (L): CA 57.549 57.549 55.420 2.129 RESID 50 (L): CB 41.699 41.699 39.947 1.752 RESID 50 (L): H 8.336 8.336 8.200 0.136 RESID 51 (Y): N 118.433 118.433 121.024 -2.591 RESID 51 (Y): HA 4.165 4.165 4.086 0.079 RESID 51 (Y): CA 61.034 61.034 61.268 -0.234 RESID 51 (Y): CB 38.484 38.484 37.421 1.063 RESID 51 (Y): H 7.765 7.765 7.897 -0.132 RESID 52 (F): N 117.945 117.945 119.471 -1.526 RESID 52 (F): HA 4.260 4.260 3.381 0.879 RESID 52 (F): CA 61.251 61.251 60.840 0.411 RESID 52 (F): CB 39.319 39.319 39.066 0.253 RESID 52 (F): H 7.873 7.873 7.252 0.621 RESID 53 (V): N 117.468 117.468 115.967 1.501 RESID 53 (V): HA 3.652 3.652 3.355 0.297 RESID 53 (V): CA 66.298 66.298 65.761 0.537 RESID 53 (V): CB 31.810 31.810 31.364 0.446 RESID 53 (V): H 7.864 7.864 7.739 0.125 RESID 54 (V): N 116.929 116.929 121.264 -4.335 RESID 54 (V): HA 3.702 3.702 3.690 0.012 RESID 54 (V): CA 66.067 66.067 66.527 -0.460 RESID 54 (V): CB 31.801 31.801 30.986 0.815 RESID 54 (V): H 7.958 7.958 8.667 -0.709 RESID 55 (N): N 115.543 115.543 118.002 -2.459 RESID 55 (N): HA 4.630 4.630 4.551 0.079 RESID 55 (N): CA 55.460 55.460 55.566 -0.106 RESID 55 (N): CB 39.929 39.929 39.149 0.780 RESID 55 (N): H 7.823 7.823 7.923 -0.100 RESID 56 (V): N 116.125 116.125 119.993 -3.868 RESID 56 (V): HA 4.097 4.097 3.722 0.375 RESID 56 (V): CA 64.139 64.139 65.322 -1.183 RESID 56 (V): CB 32.003 32.003 31.800 0.203 RESID 56 (V): H 7.664 7.664 7.745 -0.081 RESID 57 (I): N 116.872 116.872 118.777 -1.905 RESID 57 (I): HA 4.009 4.009 3.608 0.401 RESID 57 (I): CA 63.550 63.550 64.611 -1.061 RESID 57 (I): CB 37.763 37.763 37.496 0.267 RESID 57 (I): H 7.587 7.587 8.256 -0.669 RESID 58 (E): N 118.190 118.190 120.573 -2.383 RESID 58 (E): HA 4.199 4.199 4.122 0.077 RESID 58 (E): CA 60.305 60.305 61.881 -1.576 RESID 58 (E): H 8.114 8.114 7.711 0.403 RESID 59 (P): HA 4.509 4.509 4.342 0.167 RESID 59 (P): CA 65.562 65.562 65.041 0.521 RESID 59 (P): CB 31.466 31.466 31.291 0.175 RESID 60 (C): N 115.035 115.035 117.625 -2.590 RESID 60 (C): HA 4.268 4.268 4.163 0.105 RESID 60 (C): CA 62.113 62.113 62.849 -0.736 RESID 60 (C): CB 26.990 26.990 27.839 -0.849 RESID 60 (C): H 7.913 7.913 7.531 0.382 RESID 61 (K): N 121.184 121.184 120.606 0.578 RESID 61 (K): HA 4.272 4.272 4.005 0.267 RESID 61 (K): CA 59.089 59.089 59.986 -0.897 RESID 61 (K): CB 32.428 32.428 32.106 0.322 RESID 61 (K): H 8.197 8.197 7.968 0.229 RESID 62 (K): N 118.253 118.253 117.007 1.246 RESID 62 (K): CA 57.844 57.844 59.012 -1.168 RESID 62 (K): CB 32.090 32.090 32.168 -0.078 RESID 62 (K): H 7.982 7.982 7.804 0.178 RESID 63 (F): N 118.763 118.763 117.609 1.154 RESID 63 (F): HA 4.255 4.255 4.576 -0.321 RESID 63 (F): CA 60.534 60.534 59.648 0.886 RESID 63 (F): CB 39.150 39.150 40.074 -0.924 RESID 63 (F): H 8.155 8.155 7.548 0.607 RESID 64 (S): N 114.881 114.881 117.825 -2.944 RESID 64 (S): HA 4.268 4.268 3.778 0.490 RESID 64 (S): CA 61.588 61.588 62.059 -0.471 RESID 64 (S): CB 63.175 63.175 62.846 0.328 RESID 64 (S): H 8.218 8.218 7.950 0.268 RESID 65 (E): N 120.937 120.937 120.433 0.504 RESID 65 (E): HA 4.284 4.284 4.012 0.272 RESID 65 (E): CA 58.211 58.211 58.787 -0.576 RESID 65 (E): CB 28.962 28.962 29.385 -0.423 RESID 65 (E): H 8.067 8.067 7.565 0.502 RESID 66 (L): N 118.904 118.904 118.528 0.376 RESID 66 (L): HA 4.263 4.263 4.049 0.214 RESID 66 (L): CA 57.222 57.222 57.371 -0.149 RESID 66 (L): CB 42.325 42.325 41.680 0.645 RESID 66 (L): H 8.003 8.003 7.560 0.443 RESID 67 (T): N 108.190 108.190 112.996 -4.806 RESID 67 (T): HA 4.043 4.043 4.014 0.029 RESID 67 (T): CA 64.579 64.579 65.264 -0.685 RESID 67 (T): CB 69.410 69.410 68.372 1.038 RESID 67 (T): H 7.783 7.783 7.102 0.681 RESID 68 (G): N 108.141 108.141 107.401 0.740 RESID 68 (G): CA 46.244 46.244 45.246 0.998 RESID 68 (G): H 7.964 7.964 7.360 0.604 RESID 69 (L): N 120.124 120.124 121.275 -1.151 RESID 69 (L): HA 4.352 4.352 4.669 -0.317 RESID 69 (L): CA 56.486 56.486 55.771 0.715 RESID 69 (L): CB 42.374 42.374 42.738 -0.364 RESID 69 (L): H 7.749 7.749 7.522 0.227 RESID 70 (V): N 115.546 115.546 118.180 -2.634 RESID 70 (V): HA 3.935 3.935 3.884 0.051 RESID 70 (V): CA 63.630 63.630 64.611 -0.981 RESID 70 (V): CB 32.264 32.264 32.139 0.125 RESID 70 (V): H 7.607 7.607 7.529 0.078 RESID 71 (F): N 119.035 119.035 115.460 3.575 RESID 71 (F): HA 4.558 4.558 4.530 0.028 RESID 71 (F): CA 58.547 58.547 58.920 -0.373 RESID 71 (F): CB 39.300 39.300 40.230 -0.930 RESID 71 (F): H 7.618 7.618 7.862 -0.244 RESID 72 (Y): N 118.365 118.365 119.398 -1.033 RESID 72 (Y): HA 4.579 4.579 4.540 0.039 RESID 72 (Y): CA 58.097 58.097 59.594 -1.497 RESID 72 (Y): CB 39.244 39.244 41.016 -1.772 RESID 72 (Y): H 7.740 7.740 7.589 0.151 RESID 73 (L): N 121.184 121.184 120.524 0.660 RESID 73 (L): HA 4.575 4.575 4.741 -0.166 RESID 73 (L): CA 53.549 53.549 52.051 1.498 RESID 73 (L): CB 42.081 42.081 44.404 -2.323 RESID 73 (L): H 7.713 7.713 7.662 0.051 RESID 74 (P): HA 4.638 4.638 4.688 -0.050 RESID 74 (P): CA 63.204 63.204 62.298 0.905 RESID 74 (P): CB 31.681 31.681 32.609 -0.928 RESID 75 (T): N 113.231 113.231 116.401 -3.170 RESID 75 (T): HA 4.339 4.339 4.074 0.265 RESID 75 (T): CA 62.684 62.684 64.446 -1.762 RESID 75 (T): H 8.217 8.217 8.579 -0.362 RESID 76 (D): N 120.892 120.892 116.471 4.421 RESID 76 (D): HA 4.790 4.790 4.626 0.164 RESID 76 (D): CA 54.239 54.239 53.081 1.158 RESID 76 (D): CB 40.315 40.315 41.735 -1.420 RESID 76 (D): H 8.406 8.406 7.431 0.975 RESID 77 (S): N 115.861 115.861 115.334 0.527 RESID 77 (S): HA 4.345 4.345 4.006 0.339 RESID 77 (S): CA 60.528 60.528 60.035 0.493 RESID 77 (S): CB 63.812 63.812 63.136 0.675 RESID 77 (S): H 8.238 8.238 8.410 -0.172 RESID 78 (G): N 110.440 110.440 106.493 3.947 RESID 78 (G): CA 46.653 46.653 45.133 1.520 RESID 78 (G): H 8.570 8.570 7.711 0.859 RESID 79 (E): N 121.242 121.242 121.356 -0.114 RESID 79 (E): HA 4.320 4.320 4.291 0.029 RESID 79 (E): CA 58.018 58.018 58.796 -0.778 RESID 79 (E): CB 29.082 29.082 29.698 -0.616 RESID 79 (E): H 8.237 8.237 8.337 -0.100 RESID 80 (K): N 119.708 119.708 118.697 1.011 RESID 80 (K): HA 4.319 4.319 4.153 0.166 RESID 80 (K): CA 57.881 57.881 58.532 -0.651 RESID 80 (K): CB 32.746 32.746 32.113 0.633 RESID 80 (K): H 8.252 8.252 8.300 -0.048 RESID 81 (M): N 119.849 119.849 117.379 2.470 RESID 81 (M): HA 4.367 4.367 4.309 0.058 RESID 81 (M): CA 57.845 57.845 59.465 -1.620 RESID 81 (M): CB 32.658 32.658 32.244 0.414 RESID 81 (M): H 8.419 8.419 7.990 0.429 RESID 82 (T): N 114.947 114.947 113.924 1.023 RESID 82 (T): HA 4.132 4.132 3.897 0.235 RESID 82 (T): CA 65.377 65.377 65.931 -0.554 RESID 82 (T): CB 69.035 69.035 68.386 0.649 RESID 82 (T): H 8.115 8.115 7.687 0.428 RESID 83 (E): N 121.416 121.416 118.890 2.526 RESID 83 (E): HA 4.373 4.373 4.270 0.103 RESID 83 (E): CA 58.064 58.064 58.758 -0.694 RESID 83 (E): CB 28.942 28.942 29.531 -0.589 RESID 83 (E): H 8.336 8.336 7.824 0.512 RESID 84 (S): N 115.783 115.783 114.229 1.554 RESID 84 (S): HA 4.278 4.278 4.508 -0.230 RESID 84 (S): CA 61.685 61.685 60.546 1.139 RESID 84 (S): H 8.191 8.191 7.948 0.243 RESID 85 (K): N 121.318 121.318 122.315 -0.997 RESID 85 (K): HA 4.085 4.085 4.076 0.009 RESID 85 (K): CA 59.788 59.788 59.167 0.621 RESID 85 (K): CB 32.430 32.430 32.452 -0.022 RESID 85 (K): H 8.113 8.113 8.394 -0.281 RESID 86 (S): N 115.042 115.042 115.410 -0.368 RESID 86 (S): HA 4.389 4.389 4.270 0.119 RESID 86 (S): CA 61.437 61.437 61.046 0.391 RESID 86 (S): CB 63.116 63.116 62.774 0.342 RESID 86 (S): H 8.066 8.066 7.749 0.317 RESID 87 (V): N 122.920 122.920 121.720 1.200 RESID 87 (V): HA 4.380 4.380 3.846 0.534 RESID 87 (V): CA 66.123 66.123 65.162 0.961 RESID 87 (V): CB 31.379 31.379 31.461 -0.082 RESID 87 (V): H 8.103 8.103 7.703 0.400 RESID 88 (L): N 119.501 119.501 119.896 -0.395 RESID 88 (L): HA 4.122 4.122 3.755 0.367 RESID 88 (L): CA 57.906 57.906 58.022 -0.116 RESID 88 (L): CB 41.944 41.944 41.367 0.577 RESID 88 (L): H 8.146 8.146 7.683 0.463 RESID 89 (K): N 120.285 120.285 117.964 2.321 RESID 89 (K): HA 4.095 4.095 4.119 -0.024 RESID 89 (K): CA 59.887 59.887 58.456 1.431 RESID 89 (K): CB 32.226 32.226 32.260 -0.034 RESID 89 (K): H 8.245 8.245 7.794 0.451 RESID 90 (S): N 115.131 115.131 114.298 0.833 RESID 90 (S): HA 4.362 4.362 4.399 -0.037 RESID 90 (S): CA 61.815 61.815 60.057 1.758 RESID 90 (S): H 8.037 8.037 7.522 0.515 RESID 91 (L): N 120.855 120.855 122.146 -1.291 RESID 91 (L): HA 4.148 4.148 4.184 -0.036 RESID 91 (L): CA 58.413 58.413 57.713 0.700 RESID 91 (L): CB 42.175 42.175 42.172 0.003 RESID 91 (L): H 8.445 8.445 7.913 0.532 RESID 92 (T): N 112.933 112.933 114.819 -1.886 RESID 92 (T): HA 3.904 3.904 3.900 0.004 RESID 92 (T): CA 67.390 67.390 66.420 0.970 RESID 92 (T): CB 69.367 69.367 68.290 1.077 RESID 92 (T): H 8.383 8.383 7.686 0.697 RESID 93 (E): N 120.387 120.387 120.957 -0.570 RESID 93 (E): CA 59.487 59.487 59.728 -0.241 RESID 93 (E): CB 29.145 29.145 29.390 -0.245 RESID 93 (E): H 7.971 7.971 7.880 0.091 RESID 94 (K): N 118.470 118.470 117.885 0.585 RESID 94 (K): HA 4.166 4.166 4.026 0.140 RESID 94 (K): CA 59.046 59.046 58.989 0.057 RESID 94 (K): CB 32.347 32.347 32.350 -0.003 RESID 94 (K): H 7.804 7.804 7.754 0.050 RESID 95 (L): N 118.397 118.397 118.210 0.187 RESID 95 (L): HA 4.159 4.159 4.229 -0.070 RESID 95 (L): CA 57.877 57.877 56.942 0.935 RESID 95 (L): CB 41.949 41.949 42.212 -0.263 RESID 95 (L): H 8.256 8.256 7.727 0.529 RESID 96 (K): N 117.747 117.747 119.736 -1.989 RESID 96 (K): HA 3.940 3.940 4.014 -0.074 RESID 96 (K): CA 60.282 60.282 59.359 0.923 RESID 96 (K): CB 32.349 32.349 32.021 0.328 RESID 96 (K): H 8.105 8.105 8.554 -0.449 RESID 97 (K): N 116.451 116.451 118.713 -2.262 RESID 97 (K): HA 4.167 4.167 4.202 -0.035 RESID 97 (K): CA 58.543 58.543 57.014 1.529 RESID 97 (K): CB 32.151 32.151 31.819 0.332 RESID 97 (K): H 7.520 7.520 8.155 -0.635 RESID 98 (I): N 117.587 117.587 122.845 -5.258 RESID 98 (I): HA 3.930 3.930 3.792 0.138 RESID 98 (I): CA 64.299 64.299 63.872 0.427 RESID 98 (I): CB 37.749 37.749 38.046 -0.297 RESID 98 (I): H 7.782 7.782 7.597 0.185 RESID 99 (V): N 116.989 116.989 120.108 -3.119 RESID 99 (V): HA 3.825 3.825 3.700 0.125 RESID 99 (V): CA 65.963 65.963 65.209 0.754 RESID 99 (V): CB 31.482 31.482 31.811 -0.329 RESID 99 (V): H 7.917 7.917 7.560 0.357 RESID 100 (E): N 116.782 116.782 119.448 -2.666 RESID 100 (E): HA 4.213 4.213 4.193 0.020 RESID 100 (E): CA 57.974 57.974 58.048 -0.074 RESID 100 (E): CB 28.923 28.923 30.331 -1.408 RESID 100 (E): H 7.702 7.702 8.300 -0.598 RESID 101 (L): N 118.218 118.218 120.370 -2.152 RESID 101 (L): HA 4.155 4.155 4.395 -0.240 RESID 101 (L): CA 55.736 55.736 56.454 -0.718 RESID 101 (L): CB 43.039 43.039 44.569 -1.530 RESID 101 (L): H 7.751 7.751 7.752 -0.001 RESID 102 (I): N 119.412 119.412 117.348 2.064 RESID 102 (I): HA 3.727 3.727 4.482 -0.755 RESID 102 (I): CA 61.809 61.809 58.973 2.836 RESID 102 (I): H 7.559 7.559 8.280 -0.721 RESID 103 (P): HA 4.587 4.587 4.370 0.217 RESID 103 (P): CA 64.289 64.289 64.285 0.004 RESID 103 (P): CB 31.886 31.886 31.950 -0.064 RESID 104 (S): N 112.794 112.794 113.853 -1.059 RESID 104 (S): HA 4.571 4.571 4.342 0.229 RESID 104 (S): CA 59.286 59.286 61.163 -1.877 RESID 104 (S): CB 63.849 63.849 62.955 0.894 RESID 104 (S): H 8.100 8.100 8.558 -0.458 RESID 105 (T): N 114.655 114.655 113.969 0.686 RESID 105 (T): HA 4.318 4.318 4.421 -0.103 RESID 105 (T): CA 64.056 64.056 63.246 0.810 RESID 105 (T): CB 69.861 69.861 68.613 1.248 RESID 105 (T): H 8.186 8.186 7.684 0.502 RESID 106 (S): N 116.165 116.165 118.109 -1.944 RESID 106 (S): HA 4.344 4.344 4.109 0.235 RESID 106 (S): CA 60.864 60.864 61.281 -0.417 RESID 106 (S): CB 63.462 63.462 62.630 0.832 RESID 106 (S): H 8.200 8.200 8.013 0.187 RESID 107 (S): N 116.732 116.732 118.329 -1.597 RESID 107 (S): HA 4.413 4.413 4.234 0.179 RESID 107 (S): CA 60.051 60.051 60.908 -0.857 RESID 107 (S): CB 63.921 63.921 62.874 1.047 RESID 107 (S): H 8.114 8.114 8.110 0.004 RESID 108 (A): N 122.523 122.523 122.244 0.279 RESID 108 (A): HA 4.434 4.434 4.325 0.109 RESID 108 (A): CA 53.482 53.482 53.337 0.145 RESID 108 (A): CB 19.331 19.331 18.877 0.454 RESID 108 (A): H 8.022 8.022 8.081 -0.059 RESID 109 (V): N 117.146 117.146 121.500 -4.354 RESID 109 (V): HA 3.788 3.788 3.820 -0.032 RESID 109 (V): CA 66.835 66.835 68.487 -1.652 RESID 109 (V): H 7.829 7.829 8.337 -0.508 RESID 110 (P): HA 4.480 4.480 4.360 0.120 RESID 110 (P): CA 65.445 65.445 65.054 0.391 RESID 110 (P): CB 31.379 31.379 31.271 0.108 RESID 111 (L): N 117.393 117.393 118.690 -1.297 RESID 111 (L): HA 4.213 4.213 4.343 -0.130 RESID 111 (L): CA 57.782 57.782 56.945 0.837 RESID 111 (L): CB 42.448 42.448 42.670 -0.222 RESID 111 (L): H 7.538 7.538 7.526 0.012 RESID 112 (I): N 117.001 117.001 119.407 -2.406 RESID 112 (I): HA 4.001 4.001 4.237 -0.236 RESID 112 (I): CA 64.626 64.626 63.100 1.526 RESID 112 (I): H 8.118 8.118 8.870 -0.752 RESID 113 (G): N 106.840 106.840 108.731 -1.891 RESID 113 (G): CA 47.772 47.772 47.206 0.566 RESID 113 (G): H 8.409 8.409 8.576 -0.167 RESID 114 (K): N 120.736 120.736 121.785 -1.049 RESID 114 (K): HA 4.120 4.120 3.972 0.148 RESID 114 (K): CA 59.138 59.138 58.914 0.224 RESID 114 (K): H 7.847 7.847 7.525 0.322 RESID 115 (Y): N 117.055 117.055 117.692 -0.637 RESID 115 (Y): HA 4.272 4.272 4.630 -0.357 RESID 115 (Y): CA 60.430 60.430 60.391 0.039 RESID 115 (Y): H 7.891 7.891 8.131 -0.240 RESID 116 (M): H 8.170 8.170 7.808 0.362 RESID 117 (L): N 117.768 117.768 118.493 -0.725 RESID 117 (L): HA 3.909 3.909 3.988 -0.079 RESID 117 (L): CA 58.594 58.594 58.045 0.549 RESID 117 (L): CB 41.336 41.336 41.639 -0.303 RESID 117 (L): H 7.781 7.781 7.673 0.108 RESID 118 (F): N 118.204 118.204 117.981 0.223 RESID 118 (F): HA 4.428 4.428 4.139 0.289 RESID 118 (F): CA 60.735 60.735 61.666 -0.931 RESID 118 (F): H 8.024 8.024 7.851 0.172 RESID 119 (T): N 114.941 114.941 113.301 1.640 RESID 119 (T): HA 3.972 3.972 4.284 -0.312 RESID 119 (T): CA 67.518 67.518 66.112 1.406 RESID 119 (T): CB 69.194 69.194 68.971 0.223 RESID 119 (T): H 8.171 8.171 7.800 0.371 RESID 120 (K): N 121.758 121.758 121.745 0.013 RESID 120 (K): HA 3.980 3.980 4.044 -0.064 RESID 120 (K): CA 60.810 60.810 59.477 1.333 RESID 120 (K): CB 32.515 32.515 32.218 0.297 RESID 120 (K): H 8.359 8.359 7.592 0.767 RESID 121 (E): N 117.504 117.504 116.101 1.403 RESID 121 (E): HA 4.214 4.214 4.245 -0.031 RESID 121 (E): CA 59.240 59.240 57.797 1.443 RESID 121 (E): CB 28.383 28.383 29.937 -1.554 RESID 121 (E): H 8.222 8.222 7.795 0.427 RESID 122 (F): N 121.586 121.586 120.301 1.285 RESID 122 (F): HA 4.294 4.294 4.427 -0.133 RESID 122 (F): CA 61.574 61.574 60.223 1.351 RESID 122 (F): CB 39.359 39.359 40.373 -1.014 RESID 122 (F): H 8.562 8.562 7.998 0.564 RESID 123 (V): N 121.558 121.558 121.365 0.193 RESID 123 (V): HA 3.516 3.516 3.763 -0.247 RESID 123 (V): CA 67.608 67.608 66.148 1.460 RESID 123 (V): CB 31.461 31.461 31.950 -0.489 RESID 123 (V): H 8.784 8.784 8.563 0.221 RESID 124 (E): N 118.314 118.314 119.775 -1.461 RESID 124 (E): HA 4.042 4.042 3.997 0.045 RESID 124 (E): CA 60.207 60.207 59.371 0.836 RESID 124 (E): CB 28.425 28.425 28.938 -0.513 RESID 124 (E): H 8.564 8.564 8.588 -0.024 RESID 125 (S): N 114.779 114.779 115.590 -0.811 RESID 125 (S): HA 4.265 4.265 4.179 0.086 RESID 125 (S): CA 62.342 62.342 61.593 0.749 RESID 125 (S): CB 63.162 63.162 62.621 0.541 RESID 125 (S): H 8.348 8.348 8.233 0.115 RESID 126 (S): N 118.464 118.464 117.575 0.889 RESID 126 (S): HA 4.069 4.069 4.313 -0.244 RESID 126 (S): CA 62.846 62.846 62.185 0.661 RESID 126 (S): H 8.144 8.144 8.029 0.115 RESID 127 (I): N 124.705 124.705 117.858 6.847 RESID 127 (I): HA 3.681 3.681 4.100 -0.419 RESID 127 (I): CA 65.641 65.641 63.497 2.144 RESID 127 (I): CB 38.034 38.034 37.443 0.591 RESID 127 (I): H 8.280 8.280 7.466 0.814 RESID 128 (K): N 119.907 119.907 120.675 -0.768 RESID 128 (K): CA 59.885 59.885 59.257 0.628 RESID 128 (K): CB 32.248 32.248 32.444 -0.196 RESID 128 (K): H 7.741 7.741 7.521 0.220 RESID 129 (I): N 118.807 118.807 117.984 0.823 RESID 129 (I): HA 4.107 4.107 3.891 0.216 RESID 129 (I): CA 64.392 64.392 64.815 -0.423 RESID 129 (I): CB 38.050 38.050 38.544 -0.494 RESID 129 (I): H 8.215 8.215 7.849 0.366 RESID 130 (T): N 117.328 117.328 113.722 3.606 RESID 130 (T): HA 3.921 3.921 3.857 0.064 RESID 130 (T): CA 68.210 68.210 66.204 2.006 RESID 130 (T): H 7.988 7.988 8.156 -0.168 RESID 131 (E): N 118.968 118.968 121.839 -2.871 RESID 131 (E): HA 3.978 3.978 4.078 -0.100 RESID 131 (E): CA 59.600 59.600 58.987 0.612 RESID 131 (E): H 8.439 8.439 7.836 0.603 RESID 132 (E): N 118.712 118.712 118.573 0.139 RESID 132 (E): HA 4.226 4.226 4.251 -0.025 RESID 132 (E): CA 59.267 59.267 58.084 1.183 RESID 132 (E): CB 28.619 28.619 30.365 -1.746 RESID 132 (E): H 7.987 7.987 7.846 0.141 RESID 133 (V): N 120.060 120.060 120.730 -0.670 RESID 133 (V): HA 3.867 3.867 3.889 -0.022 RESID 133 (V): CA 66.330 66.330 64.413 1.917 RESID 133 (V): CB 32.156 32.156 31.469 0.687 RESID 133 (V): H 8.341 8.341 7.856 0.485 RESID 134 (I): N 119.699 119.699 115.806 3.893 RESID 134 (I): HA 3.860 3.860 3.839 0.021 RESID 134 (I): CA 65.184 65.184 63.841 1.343 RESID 134 (I): CB 37.902 37.902 37.119 0.783 RESID 134 (I): H 8.331 8.331 7.456 0.875 RESID 135 (N): N 117.396 117.396 117.694 -0.298 RESID 135 (N): HA 4.675 4.675 4.474 0.201 RESID 135 (N): CA 55.505 55.505 56.025 -0.520 RESID 135 (N): CB 39.127 39.127 38.342 0.785 RESID 135 (N): H 8.318 8.318 7.946 0.372 RESID 136 (T): N 111.419 111.419 113.588 -2.169 RESID 136 (T): HA 4.308 4.308 4.347 -0.039 RESID 136 (T): CA 63.872 63.872 65.944 -2.072 RESID 136 (T): CB 69.779 69.779 69.435 0.344 RESID 136 (T): H 8.006 8.006 7.904 0.102 RESID 137 (H): N 118.612 118.612 120.360 -1.748 RESID 137 (H): HA 4.703 4.703 4.334 0.369 RESID 137 (H): CA 56.460 56.460 59.524 -3.064 RESID 137 (H): CB 28.712 28.712 30.052 -1.341 RESID 137 (H): H 8.013 8.013 7.690 0.323 RESID 138 (H): N 118.709 118.709 117.595 1.114 RESID 138 (H): HA 4.826 4.826 4.482 0.344 RESID 138 (H): CA 55.514 55.514 57.685 -2.171 RESID 138 (H): CB 29.246 29.246 30.672 -1.426 RESID 138 (H): H 8.169 8.169 8.553 -0.384 RESID 139 (R): N 123.025 123.025 119.252 3.773 RESID 139 (R): HA 4.566 4.566 3.992 0.574 RESID 139 (R): CA 56.394 56.394 57.423 -1.029 RESID 139 (R): CB 31.021 31.021 30.751 0.270 RESID 139 (R): H 8.419 8.419 8.193 0.226 N HA C CA CB H RESID 9 (A): -2.024 -0.108 ----- 0.248 -1.342 0.088 RESID 10 (M): 1.417 -0.110 ----- -0.217 -0.716 0.132 RESID 11 (V): 2.551 -0.120 ----- 1.607 0.639 -0.107 RESID 12 (I): -0.064 -0.119 ----- 0.867 -0.923 -0.286 RESID 13 (D): 0.507 -0.288 ----- 1.781 -1.818 0.313 RESID 14 (H): -1.960 -0.013 ----- -1.007 -2.046 0.389 RESID 15 (I): 0.113 -0.033 ----- 0.818 -0.009 0.468 RESID 16 (L): -2.491 0.812 ----- 0.679 ----- 0.560 RESID 17 (K): 0.460 0.048 ----- 0.764 0.349 0.247 RESID 18 (C): -0.875 0.101 ----- 0.355 -0.883 -0.115 RESID 19 (V): -1.014 -0.208 ----- 1.159 -0.205 0.692 RESID 20 (F): 1.050 -0.043 ----- 2.378 -0.179 0.005 RESID 21 (D): -1.520 -0.057 ----- 0.474 -0.825 0.805 RESID 22 (K): -1.562 0.102 ----- -0.732 -0.215 0.247 RESID 23 (I): -0.557 0.329 ----- 0.531 ----- 0.726 RESID 24 (C): 1.176 -0.162 ----- 1.519 -0.545 0.514 RESID 25 (K): -2.446 ----- ----- -1.313 0.045 0.471 RESID 26 (I): 1.591 0.032 ----- 1.773 -0.370 0.539 RESID 27 (G): 0.425 ----- ----- -0.426 ----- 0.853 RESID 28 (T): -2.592 -0.044 ----- -1.294 1.412 -0.008 RESID 29 (E): 0.301 ----- ----- -1.141 -0.305 0.026 RESID 30 (S): -0.435 0.110 ----- -0.024 ----- 0.666 RESID 31 (V): 0.516 0.363 ----- -1.190 0.490 0.093 RESID 32 (E): 0.430 0.232 ----- -1.264 -0.691 0.806 RESID 33 (A): 0.277 0.233 ----- 0.299 0.912 0.677 RESID 34 (G): -0.809 ----- ----- 0.629 ----- 0.484 RESID 35 (R): -1.065 0.142 ----- 2.472 0.925 0.571 RESID 36 (L): -2.549 0.144 ----- -0.507 0.306 -0.555 RESID 37 (I): -0.389 0.235 ----- 0.526 0.379 0.217 RESID 38 (E): 0.157 0.242 ----- -0.904 -0.551 0.577 RESID 39 (L): -0.255 0.240 ----- -0.272 0.920 0.359 RESID 40 (S): 0.411 0.218 ----- -0.695 0.669 0.304 RESID 41 (Q): 2.693 0.260 ----- -1.264 0.453 0.099 RESID 42 (E): 4.668 0.055 ----- 0.507 -2.215 0.303 RESID 43 (G): -0.392 ----- ----- -0.646 ----- 0.316 RESID 44 (G): -0.191 ----- ----- 0.645 ----- 0.048 RESID 48 (G): ----- ----- ----- 1.639 ----- ----- RESID 49 (P): ----- -0.049 ----- 1.385 0.256 ----- RESID 50 (L): -1.661 -0.216 ----- 2.129 1.752 0.136 RESID 51 (Y): -2.591 0.079 ----- -0.234 1.063 -0.132 RESID 52 (F): -1.526 0.879 ----- 0.411 0.253 0.621 RESID 53 (V): 1.501 0.297 ----- 0.537 0.446 0.125 RESID 54 (V): -4.335 0.012 ----- -0.460 0.815 -0.709 RESID 55 (N): -2.459 0.079 ----- -0.106 0.780 -0.100 RESID 56 (V): -3.868 0.375 ----- -1.183 0.203 -0.081 RESID 57 (I): -1.905 0.401 ----- -1.061 0.267 -0.669 RESID 58 (E): -2.383 0.077 ----- -1.576 ----- 0.403 RESID 59 (P): ----- 0.167 ----- 0.521 0.175 ----- RESID 60 (C): -2.590 0.105 ----- -0.736 -0.849 0.382 RESID 61 (K): 0.578 0.267 ----- -0.897 0.322 0.229 RESID 62 (K): 1.246 ----- ----- -1.168 -0.078 0.178 RESID 63 (F): 1.154 -0.321 ----- 0.886 -0.924 0.607 RESID 64 (S): -2.944 0.490 ----- -0.471 0.328 0.268 RESID 65 (E): 0.504 0.272 ----- -0.576 -0.423 0.502 RESID 66 (L): 0.376 0.214 ----- -0.149 0.645 0.443 RESID 67 (T): -4.806 0.029 ----- -0.685 1.038 0.681 RESID 68 (G): 0.740 ----- ----- 0.998 ----- 0.604 RESID 69 (L): -1.151 -0.317 ----- 0.715 -0.364 0.227 RESID 70 (V): -2.634 0.051 ----- -0.981 0.125 0.078 RESID 71 (F): 3.575 0.028 ----- -0.373 -0.930 -0.244 RESID 72 (Y): -1.033 0.039 ----- -1.497 -1.772 0.151 RESID 73 (L): 0.660 -0.166 ----- 1.498 -2.323 0.051 RESID 74 (P): ----- -0.050 ----- 0.905 -0.928 ----- RESID 75 (T): -3.170 0.265 ----- -1.762 ----- -0.362 RESID 76 (D): 4.421 0.164 ----- 1.158 -1.420 0.975 RESID 77 (S): 0.527 0.339 ----- 0.493 0.675 -0.172 RESID 78 (G): 3.947 ----- ----- 1.520 ----- 0.859 RESID 79 (E): -0.114 0.029 ----- -0.778 -0.616 -0.100 RESID 80 (K): 1.011 0.166 ----- -0.651 0.633 -0.048 RESID 81 (M): 2.470 0.058 ----- -1.620 0.414 0.429 RESID 82 (T): 1.023 0.235 ----- -0.554 0.649 0.428 RESID 83 (E): 2.526 0.103 ----- -0.694 -0.589 0.512 RESID 84 (S): 1.554 -0.230 ----- 1.139 ----- 0.243 RESID 85 (K): -0.997 0.009 ----- 0.621 -0.022 -0.281 RESID 86 (S): -0.368 0.119 ----- 0.391 0.342 0.317 RESID 87 (V): 1.200 0.534 ----- 0.961 -0.082 0.400 RESID 88 (L): -0.395 0.367 ----- -0.116 0.577 0.463 RESID 89 (K): 2.321 -0.024 ----- 1.431 -0.034 0.451 RESID 90 (S): 0.833 -0.037 ----- 1.758 ----- 0.515 RESID 91 (L): -1.291 -0.036 ----- 0.700 0.003 0.532 RESID 92 (T): -1.886 0.004 ----- 0.970 1.077 0.697 RESID 93 (E): -0.570 ----- ----- -0.241 -0.245 0.091 RESID 94 (K): 0.585 0.140 ----- 0.057 -0.003 0.050 RESID 95 (L): 0.187 -0.070 ----- 0.935 -0.263 0.529 RESID 96 (K): -1.989 -0.074 ----- 0.923 0.328 -0.449 RESID 97 (K): -2.262 -0.035 ----- 1.529 0.332 -0.635 RESID 98 (I): -5.258 0.138 ----- 0.427 -0.297 0.185 RESID 99 (V): -3.119 0.125 ----- 0.754 -0.329 0.357 RESID 100 (E): -2.666 0.020 ----- -0.074 -1.408 -0.598 RESID 101 (L): -2.152 -0.240 ----- -0.718 -1.530 -0.001 RESID 102 (I): 2.064 -0.755 ----- 2.836 ----- -0.721 RESID 103 (P): ----- 0.217 ----- 0.004 -0.064 ----- RESID 104 (S): -1.059 0.229 ----- -1.877 0.894 -0.458 RESID 105 (T): 0.686 -0.103 ----- 0.810 1.248 0.502 RESID 106 (S): -1.944 0.235 ----- -0.417 0.832 0.187 RESID 107 (S): -1.597 0.179 ----- -0.857 1.047 0.004 RESID 108 (A): 0.279 0.109 ----- 0.145 0.454 -0.059 RESID 109 (V): -4.354 -0.032 ----- -1.652 ----- -0.508 RESID 110 (P): ----- 0.120 ----- 0.391 0.108 ----- RESID 111 (L): -1.297 -0.130 ----- 0.837 -0.222 0.012 RESID 112 (I): -2.406 -0.236 ----- 1.526 ----- -0.752 RESID 113 (G): -1.891 ----- ----- 0.566 ----- -0.167 RESID 114 (K): -1.049 0.148 ----- 0.224 ----- 0.322 RESID 115 (Y): -0.637 -0.357 ----- 0.039 ----- -0.240 RESID 116 (M): ----- ----- ----- ----- ----- 0.362 RESID 117 (L): -0.725 -0.079 ----- 0.549 -0.303 0.108 RESID 118 (F): 0.223 0.289 ----- -0.931 ----- 0.172 RESID 119 (T): 1.640 -0.312 ----- 1.406 0.223 0.371 RESID 120 (K): 0.013 -0.064 ----- 1.333 0.297 0.767 RESID 121 (E): 1.403 -0.031 ----- 1.443 -1.554 0.427 RESID 122 (F): 1.285 -0.133 ----- 1.351 -1.014 0.564 RESID 123 (V): 0.193 -0.247 ----- 1.460 -0.489 0.221 RESID 124 (E): -1.461 0.045 ----- 0.836 -0.513 -0.024 RESID 125 (S): -0.811 0.086 ----- 0.749 0.541 0.115 RESID 126 (S): 0.889 -0.244 ----- 0.661 ----- 0.115 RESID 127 (I): 6.847 -0.419 ----- 2.144 0.591 0.814 RESID 128 (K): -0.768 ----- ----- 0.628 -0.196 0.220 RESID 129 (I): 0.823 0.216 ----- -0.423 -0.494 0.366 RESID 130 (T): 3.606 0.064 ----- 2.006 ----- -0.168 RESID 131 (E): -2.871 -0.100 ----- 0.612 ----- 0.603 RESID 132 (E): 0.139 -0.025 ----- 1.183 -1.746 0.141 RESID 133 (V): -0.670 -0.022 ----- 1.917 0.687 0.485 RESID 134 (I): 3.893 0.021 ----- 1.343 0.783 0.875 RESID 135 (N): -0.298 0.201 ----- -0.520 0.785 0.372 RESID 136 (T): -2.169 -0.039 ----- -2.072 0.344 0.102 RESID 137 (H): -1.748 0.369 ----- -3.064 -1.341 0.323 RESID 138 (H): 1.114 0.344 ----- -2.171 -1.426 -0.384 RESID 139 (R): 3.773 0.574 ----- -1.029 0.270 0.226 DATA CS_STAT_INFO N RMS: 2.059 ppm Count: 121 Average Difference: 0.269 +/- 2.050 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 131 Average Difference: -0.067 +/- 0.237 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: 1.133 ppm Count: 128 Average Difference: -0.209 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 0.841 ppm Count: 104 Average Difference: 0.079 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 123 Average Difference: -0.215 +/- 0.380 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.842 -0.104 RESID 8 (H): CA 55.776 55.776 55.547 0.229 RESID 8 (H): CB 29.344 29.344 30.105 -0.761 RESID 8 (H): H 8.686 8.686 8.341 0.345 RESID 9 (A): N 124.079 124.079 126.931 -2.852 RESID 9 (A): HA 4.387 4.387 4.273 0.114 RESID 9 (A): CA 53.287 53.287 53.312 -0.025 RESID 9 (A): CB 19.175 19.175 20.420 -1.245 RESID 9 (A): H 8.457 8.457 8.557 -0.100 RESID 10 (M): N 120.430 120.430 118.729 1.701 RESID 10 (M): HA 4.390 4.390 4.417 -0.027 RESID 10 (M): CA 57.753 57.753 57.925 -0.172 RESID 10 (M): CB 32.355 32.355 32.668 -0.313 RESID 10 (M): H 8.545 8.545 8.329 0.216 RESID 11 (V): N 119.159 119.159 117.265 1.894 RESID 11 (V): HA 4.016 4.016 4.047 -0.031 RESID 11 (V): CA 65.271 65.271 63.304 1.967 RESID 11 (V): CB 31.611 31.611 30.809 0.802 RESID 11 (V): H 8.339 8.339 8.034 0.305 RESID 12 (I): N 119.461 119.461 119.976 -0.515 RESID 12 (I): HA 3.953 3.953 4.067 -0.114 RESID 12 (I): CA 64.334 64.334 63.748 0.586 RESID 12 (I): CB 37.496 37.496 38.199 -0.703 RESID 12 (I): H 7.705 7.705 7.932 -0.227 RESID 13 (D): N 119.460 119.460 119.045 0.415 RESID 13 (D): HA 4.384 4.384 4.646 -0.262 RESID 13 (D): CA 57.524 57.524 55.498 2.026 RESID 13 (D): CB 39.412 39.412 41.063 -1.651 RESID 13 (D): H 8.172 8.172 7.774 0.398 RESID 14 (H): N 116.421 116.421 118.273 -1.852 RESID 14 (H): HA 4.540 4.540 4.507 0.033 RESID 14 (H): CA 58.748 58.748 59.151 -0.403 RESID 14 (H): CB 28.652 28.652 30.925 -2.273 RESID 14 (H): H 8.138 8.138 7.708 0.430 RESID 15 (I): N 119.970 119.970 119.895 0.075 RESID 15 (I): HA 3.808 3.808 3.833 -0.025 RESID 15 (I): CA 65.404 65.404 64.365 1.038 RESID 15 (I): CB 37.787 37.787 37.097 0.690 RESID 15 (I): H 8.224 8.224 7.721 0.503 RESID 16 (L): N 118.635 118.635 121.008 -2.373 RESID 16 (L): HA 3.992 3.992 2.921 1.071 RESID 16 (L): CA 58.786 58.786 58.212 0.574 RESID 16 (L): H 8.480 8.480 7.937 0.543 RESID 17 (K): N 118.257 118.257 117.572 0.685 RESID 17 (K): HA 4.094 4.094 3.955 0.139 RESID 17 (K): CA 59.882 59.882 59.113 0.769 RESID 17 (K): CB 32.216 32.216 31.714 0.502 RESID 17 (K): H 8.098 8.098 7.829 0.269 RESID 18 (C): N 117.220 117.220 118.702 -1.482 RESID 18 (C): HA 4.329 4.329 4.237 0.092 RESID 18 (C): CA 63.218 63.218 63.532 -0.314 RESID 18 (C): CB 26.822 26.822 27.914 -1.092 RESID 18 (C): H 7.899 7.899 7.914 -0.015 RESID 19 (V): N 118.929 118.929 119.725 -0.796 RESID 19 (V): HA 3.725 3.725 3.905 -0.180 RESID 19 (V): CA 67.080 67.080 64.938 2.142 RESID 19 (V): CB 32.057 32.057 32.216 -0.159 RESID 19 (V): H 8.352 8.352 7.463 0.889 RESID 20 (F): N 120.244 120.244 119.677 0.567 RESID 20 (F): HA 4.274 4.274 4.238 0.036 RESID 20 (F): CA 61.626 61.626 60.541 1.085 RESID 20 (F): CB 39.080 39.080 39.534 -0.454 RESID 20 (F): H 8.791 8.791 8.730 0.061 RESID 21 (D): N 118.761 118.761 120.369 -1.608 RESID 21 (D): HA 4.363 4.363 4.397 -0.034 RESID 21 (D): CA 57.517 57.517 57.536 -0.019 RESID 21 (D): CB 40.068 40.068 40.949 -0.881 RESID 21 (D): H 8.705 8.705 7.911 0.794 RESID 22 (K): N 118.200 118.200 119.491 -1.291 RESID 22 (K): HA 4.194 4.194 4.127 0.067 RESID 22 (K): CA 58.593 58.593 59.148 -0.555 RESID 22 (K): CB 32.299 32.299 32.604 -0.305 RESID 22 (K): H 7.810 7.810 7.602 0.208 RESID 23 (I): N 118.534 118.534 120.010 -1.476 RESID 23 (I): HA 3.781 3.781 3.650 0.132 RESID 23 (I): CA 65.096 65.096 64.704 0.392 RESID 23 (I): H 8.351 8.351 7.663 0.688 RESID 24 (C): N 117.155 117.155 115.278 1.877 RESID 24 (C): HA 4.049 4.049 4.254 -0.205 RESID 24 (C): CA 63.499 63.499 60.555 2.944 RESID 24 (C): CB 26.626 26.626 26.641 -0.015 RESID 24 (C): H 8.203 8.203 7.752 0.451 RESID 25 (K): N 119.995 119.995 121.903 -1.908 RESID 25 (K): CA 58.762 58.762 59.115 -0.353 RESID 25 (K): CB 32.385 32.385 32.438 -0.053 RESID 25 (K): H 7.760 7.760 7.255 0.505 RESID 26 (I): N 119.168 119.168 117.516 1.652 RESID 26 (I): HA 3.974 3.974 3.730 0.244 RESID 26 (I): CA 64.106 64.106 63.322 0.784 RESID 26 (I): CB 37.556 37.556 37.787 -0.231 RESID 26 (I): H 8.055 8.055 8.413 -0.358 RESID 27 (G): N 108.257 108.257 106.483 1.774 RESID 27 (G): CA 46.989 46.989 46.783 0.205 RESID 27 (G): H 8.568 8.568 7.704 0.864 RESID 28 (T): N 112.727 112.727 114.682 -1.955 RESID 28 (T): HA 3.912 3.912 4.292 -0.380 RESID 28 (T): CA 64.717 64.717 64.565 0.152 RESID 28 (T): CB 69.375 69.375 69.259 0.116 RESID 28 (T): H 8.059 8.059 7.423 0.636 RESID 29 (E): N 120.068 120.068 120.875 -0.807 RESID 29 (E): CA 57.604 57.604 58.800 -1.196 RESID 29 (E): CB 29.093 29.093 29.764 -0.671 RESID 29 (E): H 8.113 8.113 7.685 0.428 RESID 30 (S): N 114.882 114.882 116.126 -1.244 RESID 30 (S): HA 4.374 4.374 4.014 0.360 RESID 30 (S): CA 60.353 60.353 61.047 -0.694 RESID 30 (S): H 8.060 8.060 7.531 0.529 RESID 31 (V): N 122.098 122.098 120.066 2.032 RESID 31 (V): HA 4.017 4.017 3.850 0.167 RESID 31 (V): CA 64.627 64.627 65.349 -0.722 RESID 31 (V): CB 31.985 31.985 31.273 0.712 RESID 31 (V): H 8.127 8.127 7.833 0.294 RESID 32 (E): N 120.280 120.280 120.676 -0.396 RESID 32 (E): HA 4.318 4.318 4.179 0.139 RESID 32 (E): CA 57.887 57.887 59.262 -1.375 RESID 32 (E): CB 28.653 28.653 29.467 -0.814 RESID 32 (E): H 8.243 8.243 7.995 0.248 RESID 33 (A): N 121.715 121.715 121.357 0.358 RESID 33 (A): HA 4.189 4.189 4.138 0.051 RESID 33 (A): CA 54.724 54.724 54.668 0.056 RESID 33 (A): CB 18.728 18.728 18.077 0.651 RESID 33 (A): H 8.218 8.218 7.588 0.630 RESID 34 (G): N 104.656 104.656 105.887 -1.231 RESID 34 (G): CA 47.074 47.074 46.644 0.430 RESID 34 (G): H 8.308 8.308 8.065 0.243 RESID 35 (R): N 119.958 119.958 121.805 -1.847 RESID 35 (R): HA 4.276 4.276 4.333 -0.057 RESID 35 (R): CA 58.025 58.025 56.271 1.754 RESID 35 (R): CB 30.289 30.289 29.934 0.355 RESID 35 (R): H 7.975 7.975 7.568 0.407 RESID 36 (L): N 118.931 118.931 121.218 -2.287 RESID 36 (L): HA 4.224 4.224 4.130 0.094 RESID 36 (L): CA 57.803 57.803 58.147 -0.344 RESID 36 (L): CB 42.193 42.193 41.933 0.260 RESID 36 (L): H 7.958 7.958 8.706 -0.748 RESID 37 (I): N 118.087 118.087 118.807 -0.720 RESID 37 (I): HA 3.931 3.931 3.752 0.179 RESID 37 (I): CA 63.859 63.859 63.893 -0.034 RESID 37 (I): CB 38.039 38.039 37.704 0.335 RESID 37 (I): H 7.904 7.904 7.639 0.265 RESID 38 (E): N 120.989 120.989 119.838 1.151 RESID 38 (E): HA 4.231 4.231 3.972 0.259 RESID 38 (E): CA 58.445 58.445 59.631 -1.186 RESID 38 (E): CB 29.011 29.011 29.472 -0.461 RESID 38 (E): H 8.041 8.041 7.520 0.521 RESID 39 (L): N 120.111 120.111 119.279 0.832 RESID 39 (L): HA 4.271 4.271 4.104 0.167 RESID 39 (L): CA 57.411 57.411 57.297 0.114 RESID 39 (L): CB 42.295 42.295 41.030 1.265 RESID 39 (L): H 8.173 8.173 7.787 0.386 RESID 40 (S): N 113.806 113.806 112.490 1.316 RESID 40 (S): HA 4.312 4.312 4.153 0.159 RESID 40 (S): CA 60.406 60.406 60.740 -0.334 RESID 40 (S): CB 63.646 63.646 63.223 0.423 RESID 40 (S): H 8.031 8.031 7.565 0.466 RESID 41 (Q): N 120.139 120.139 118.276 1.863 RESID 41 (Q): HA 4.396 4.396 4.225 0.171 RESID 41 (Q): CA 56.601 56.601 57.717 -1.116 RESID 41 (Q): CB 29.385 29.385 29.503 -0.118 RESID 41 (Q): H 7.956 7.956 7.856 0.100 RESID 42 (E): N 119.728 119.728 115.723 4.005 RESID 42 (E): HA 4.373 4.373 4.358 0.015 RESID 42 (E): CA 57.089 57.089 56.642 0.448 RESID 42 (E): CB 29.355 29.355 31.691 -2.336 RESID 42 (E): H 8.114 8.114 8.257 -0.143 RESID 43 (G): N 108.655 108.655 110.291 -1.636 RESID 43 (G): CA 45.623 45.623 46.334 -0.711 RESID 43 (G): H 8.325 8.325 7.918 0.407 RESID 44 (G): N 107.872 107.872 107.163 0.709 RESID 44 (G): CA 45.487 45.487 43.760 1.727 RESID 44 (G): H 8.105 8.105 7.668 0.437 RESID 48 (G): CA 45.395 45.395 43.544 1.851 RESID 49 (P): HA 4.469 4.469 4.526 -0.057 RESID 49 (P): CA 65.430 65.430 64.590 0.840 RESID 49 (P): CB 32.321 32.321 31.966 0.355 RESID 50 (L): N 116.864 116.864 117.911 -1.047 RESID 50 (L): HA 4.202 4.202 4.392 -0.190 RESID 50 (L): CA 57.549 57.549 55.825 1.724 RESID 50 (L): CB 41.699 41.699 40.194 1.504 RESID 50 (L): H 8.336 8.336 8.152 0.184 RESID 51 (Y): N 118.433 118.433 122.168 -3.735 RESID 51 (Y): HA 4.165 4.165 4.160 0.005 RESID 51 (Y): CA 61.034 61.034 61.769 -0.735 RESID 51 (Y): CB 38.484 38.484 38.565 -0.081 RESID 51 (Y): H 7.765 7.765 7.734 0.031 RESID 52 (F): N 117.945 117.945 119.198 -1.253 RESID 52 (F): HA 4.260 4.260 4.009 0.251 RESID 52 (F): CA 61.251 61.251 61.098 0.153 RESID 52 (F): CB 39.319 39.319 39.277 0.042 RESID 52 (F): H 7.873 7.873 7.996 -0.123 RESID 53 (V): N 117.468 117.468 118.542 -1.074 RESID 53 (V): HA 3.652 3.652 3.426 0.226 RESID 53 (V): CA 66.298 66.298 65.469 0.829 RESID 53 (V): CB 31.810 31.810 31.490 0.320 RESID 53 (V): H 7.864 7.864 7.420 0.444 RESID 54 (V): N 116.929 116.929 120.925 -3.996 RESID 54 (V): HA 3.702 3.702 3.710 -0.008 RESID 54 (V): CA 66.067 66.067 66.126 -0.060 RESID 54 (V): CB 31.801 31.801 31.660 0.141 RESID 54 (V): H 7.958 7.958 8.119 -0.161 RESID 55 (N): N 115.543 115.543 116.313 -0.770 RESID 55 (N): HA 4.630 4.630 4.708 -0.078 RESID 55 (N): CA 55.460 55.460 55.306 0.154 RESID 55 (N): CB 39.929 39.929 39.099 0.830 RESID 55 (N): H 7.823 7.823 7.913 -0.090 RESID 56 (V): N 116.125 116.125 117.551 -1.426 RESID 56 (V): HA 4.097 4.097 3.830 0.267 RESID 56 (V): CA 64.139 64.139 63.386 0.753 RESID 56 (V): CB 32.003 32.003 32.447 -0.444 RESID 56 (V): H 7.664 7.664 7.222 0.442 RESID 57 (I): N 116.872 116.872 119.022 -2.150 RESID 57 (I): HA 4.009 4.009 3.939 0.070 RESID 57 (I): CA 63.550 63.550 62.107 1.443 RESID 57 (I): CB 37.763 37.763 37.155 0.608 RESID 57 (I): H 7.587 7.587 7.623 -0.036 RESID 58 (E): N 118.190 118.190 120.877 -2.687 RESID 58 (E): HA 4.199 4.199 4.068 0.131 RESID 58 (E): CA 60.305 60.305 61.954 -1.649 RESID 58 (E): H 8.114 8.114 7.701 0.413 RESID 59 (P): HA 4.509 4.509 4.354 0.154 RESID 59 (P): CA 65.562 65.562 65.311 0.251 RESID 59 (P): CB 31.466 31.466 31.309 0.157 RESID 60 (C): N 115.035 115.035 117.529 -2.494 RESID 60 (C): HA 4.268 4.268 4.150 0.118 RESID 60 (C): CA 62.113 62.113 62.414 -0.301 RESID 60 (C): CB 26.990 26.990 26.792 0.198 RESID 60 (C): H 7.913 7.913 7.755 0.158 RESID 61 (K): N 121.184 121.184 120.546 0.638 RESID 61 (K): HA 4.272 4.272 3.904 0.368 RESID 61 (K): CA 59.089 59.089 60.314 -1.225 RESID 61 (K): CB 32.428 32.428 32.067 0.361 RESID 61 (K): H 8.197 8.197 8.271 -0.074 RESID 62 (K): N 118.253 118.253 117.640 0.613 RESID 62 (K): CA 57.844 57.844 59.188 -1.344 RESID 62 (K): CB 32.090 32.090 32.437 -0.347 RESID 62 (K): H 7.982 7.982 7.876 0.106 RESID 63 (F): N 118.763 118.763 115.787 2.976 RESID 63 (F): HA 4.255 4.255 4.428 -0.173 RESID 63 (F): CA 60.534 60.534 59.353 1.181 RESID 63 (F): CB 39.150 39.150 39.350 -0.200 RESID 63 (F): H 8.155 8.155 7.418 0.737 RESID 64 (S): N 114.881 114.881 116.645 -1.764 RESID 64 (S): HA 4.268 4.268 3.789 0.479 RESID 64 (S): CA 61.588 61.588 61.684 -0.097 RESID 64 (S): CB 63.175 63.175 62.936 0.239 RESID 64 (S): H 8.218 8.218 7.897 0.321 RESID 65 (E): N 120.937 120.937 118.758 2.179 RESID 65 (E): HA 4.284 4.284 4.166 0.118 RESID 65 (E): CA 58.211 58.211 58.287 -0.076 RESID 65 (E): CB 28.962 28.962 29.834 -0.872 RESID 65 (E): H 8.067 8.067 7.618 0.449 RESID 66 (L): N 118.904 118.904 119.700 -0.796 RESID 66 (L): HA 4.263 4.263 4.076 0.187 RESID 66 (L): CA 57.222 57.222 57.198 0.024 RESID 66 (L): CB 42.325 42.325 41.697 0.628 RESID 66 (L): H 8.003 8.003 7.204 0.799 RESID 67 (T): N 108.190 108.190 112.581 -4.391 RESID 67 (T): HA 4.043 4.043 4.072 -0.029 RESID 67 (T): CA 64.579 64.579 65.669 -1.090 RESID 67 (T): CB 69.410 69.410 68.513 0.898 RESID 67 (T): H 7.783 7.783 7.435 0.348 RESID 68 (G): N 108.141 108.141 107.524 0.617 RESID 68 (G): CA 46.244 46.244 45.335 0.909 RESID 68 (G): H 7.964 7.964 7.505 0.459 RESID 69 (L): N 120.124 120.124 121.278 -1.154 RESID 69 (L): HA 4.352 4.352 4.613 -0.261 RESID 69 (L): CA 56.486 56.486 55.554 0.932 RESID 69 (L): CB 42.374 42.374 42.745 -0.371 RESID 69 (L): H 7.749 7.749 7.556 0.193 RESID 70 (V): N 115.546 115.546 118.004 -2.458 RESID 70 (V): HA 3.935 3.935 3.853 0.082 RESID 70 (V): CA 63.630 63.630 64.773 -1.143 RESID 70 (V): CB 32.264 32.264 32.453 -0.189 RESID 70 (V): H 7.607 7.607 7.488 0.119 RESID 71 (F): N 119.035 119.035 115.567 3.468 RESID 71 (F): HA 4.558 4.558 4.513 0.045 RESID 71 (F): CA 58.547 58.547 58.905 -0.358 RESID 71 (F): CB 39.300 39.300 40.000 -0.700 RESID 71 (F): H 7.618 7.618 7.886 -0.268 RESID 72 (Y): N 118.365 118.365 119.625 -1.260 RESID 72 (Y): HA 4.579 4.579 4.512 0.067 RESID 72 (Y): CA 58.097 58.097 59.346 -1.250 RESID 72 (Y): CB 39.244 39.244 40.828 -1.584 RESID 72 (Y): H 7.740 7.740 7.547 0.193 RESID 73 (L): N 121.184 121.184 121.499 -0.315 RESID 73 (L): HA 4.575 4.575 4.657 -0.082 RESID 73 (L): CA 53.549 53.549 51.748 1.800 RESID 73 (L): CB 42.081 42.081 44.657 -2.575 RESID 73 (L): H 7.713 7.713 7.579 0.134 RESID 74 (P): HA 4.638 4.638 4.701 -0.063 RESID 74 (P): CA 63.204 63.204 62.309 0.894 RESID 74 (P): CB 31.681 31.681 32.671 -0.990 RESID 75 (T): N 113.231 113.231 116.001 -2.770 RESID 75 (T): HA 4.339 4.339 4.030 0.309 RESID 75 (T): CA 62.684 62.684 64.527 -1.843 RESID 75 (T): H 8.217 8.217 8.480 -0.263 RESID 76 (D): N 120.892 120.892 115.531 5.361 RESID 76 (D): HA 4.790 4.790 4.675 0.115 RESID 76 (D): CA 54.239 54.239 53.444 0.795 RESID 76 (D): CB 40.315 40.315 41.919 -1.603 RESID 76 (D): H 8.406 8.406 7.455 0.951 RESID 77 (S): N 115.861 115.861 114.216 1.645 RESID 77 (S): HA 4.345 4.345 4.245 0.100 RESID 77 (S): CA 60.528 60.528 60.170 0.358 RESID 77 (S): CB 63.812 63.812 63.560 0.252 RESID 77 (S): H 8.238 8.238 8.525 -0.287 RESID 78 (G): N 110.440 110.440 107.183 3.257 RESID 78 (G): CA 46.653 46.653 45.254 1.399 RESID 78 (G): H 8.570 8.570 7.728 0.842 RESID 79 (E): N 121.242 121.242 121.332 -0.090 RESID 79 (E): HA 4.320 4.320 4.319 0.001 RESID 79 (E): CA 58.018 58.018 58.738 -0.720 RESID 79 (E): CB 29.082 29.082 29.722 -0.640 RESID 79 (E): H 8.237 8.237 8.386 -0.149 RESID 80 (K): N 119.708 119.708 118.829 0.879 RESID 80 (K): HA 4.319 4.319 4.265 0.054 RESID 80 (K): CA 57.881 57.881 58.321 -0.440 RESID 80 (K): CB 32.746 32.746 32.397 0.349 RESID 80 (K): H 8.252 8.252 8.273 -0.021 RESID 81 (M): N 119.849 119.849 117.414 2.435 RESID 81 (M): HA 4.367 4.367 4.355 0.012 RESID 81 (M): CA 57.845 57.845 59.513 -1.668 RESID 81 (M): CB 32.658 32.658 32.311 0.347 RESID 81 (M): H 8.419 8.419 7.982 0.437 RESID 82 (T): N 114.947 114.947 114.156 0.791 RESID 82 (T): HA 4.132 4.132 3.926 0.206 RESID 82 (T): CA 65.377 65.377 66.440 -1.063 RESID 82 (T): CB 69.035 69.035 68.307 0.728 RESID 82 (T): H 8.115 8.115 7.753 0.362 RESID 83 (E): N 121.416 121.416 119.269 2.147 RESID 83 (E): HA 4.373 4.373 4.229 0.144 RESID 83 (E): CA 58.064 58.064 58.832 -0.768 RESID 83 (E): CB 28.942 28.942 29.687 -0.745 RESID 83 (E): H 8.336 8.336 7.900 0.436 RESID 84 (S): N 115.783 115.783 113.687 2.096 RESID 84 (S): HA 4.278 4.278 4.561 -0.283 RESID 84 (S): CA 61.685 61.685 60.955 0.730 RESID 84 (S): H 8.191 8.191 7.919 0.272 RESID 85 (K): N 121.318 121.318 121.705 -0.387 RESID 85 (K): HA 4.085 4.085 4.194 -0.109 RESID 85 (K): CA 59.788 59.788 59.144 0.644 RESID 85 (K): CB 32.430 32.430 32.566 -0.136 RESID 85 (K): H 8.113 8.113 8.174 -0.061 RESID 86 (S): N 115.042 115.042 115.708 -0.666 RESID 86 (S): HA 4.389 4.389 4.250 0.139 RESID 86 (S): CA 61.437 61.437 61.419 0.018 RESID 86 (S): CB 63.116 63.116 62.656 0.460 RESID 86 (S): H 8.066 8.066 7.751 0.315 RESID 87 (V): N 122.920 122.920 121.528 1.392 RESID 87 (V): HA 4.380 4.380 3.923 0.457 RESID 87 (V): CA 66.123 66.123 65.257 0.866 RESID 87 (V): CB 31.379 31.379 31.439 -0.061 RESID 87 (V): H 8.103 8.103 7.791 0.312 RESID 88 (L): N 119.501 119.501 119.531 -0.030 RESID 88 (L): HA 4.122 4.122 3.958 0.164 RESID 88 (L): CA 57.906 57.906 57.302 0.604 RESID 88 (L): CB 41.944 41.944 41.588 0.356 RESID 88 (L): H 8.146 8.146 7.788 0.358 RESID 89 (K): N 120.285 120.285 118.499 1.786 RESID 89 (K): HA 4.095 4.095 4.036 0.059 RESID 89 (K): CA 59.887 59.887 59.420 0.467 RESID 89 (K): CB 32.226 32.226 32.824 -0.598 RESID 89 (K): H 8.245 8.245 7.533 0.712 RESID 90 (S): N 115.131 115.131 114.551 0.580 RESID 90 (S): HA 4.362 4.362 4.306 0.056 RESID 90 (S): CA 61.815 61.815 60.458 1.357 RESID 90 (S): H 8.037 8.037 8.143 -0.106 RESID 91 (L): N 120.855 120.855 122.590 -1.735 RESID 91 (L): HA 4.148 4.148 4.171 -0.023 RESID 91 (L): CA 58.413 58.413 57.289 1.124 RESID 91 (L): CB 42.175 42.175 41.643 0.532 RESID 91 (L): H 8.445 8.445 7.294 1.151 RESID 92 (T): N 112.933 112.933 115.045 -2.112 RESID 92 (T): HA 3.904 3.904 3.891 0.013 RESID 92 (T): CA 67.390 67.390 66.935 0.455 RESID 92 (T): CB 69.367 69.367 68.291 1.076 RESID 92 (T): H 8.383 8.383 7.627 0.756 RESID 93 (E): N 120.387 120.387 119.879 0.508 RESID 93 (E): CA 59.487 59.487 59.468 0.019 RESID 93 (E): CB 29.145 29.145 29.244 -0.099 RESID 93 (E): H 7.971 7.971 7.937 0.034 RESID 94 (K): N 118.470 118.470 116.943 1.527 RESID 94 (K): HA 4.166 4.166 4.245 -0.079 RESID 94 (K): CA 59.046 59.046 57.131 1.915 RESID 94 (K): CB 32.347 32.347 32.566 -0.219 RESID 94 (K): H 7.804 7.804 8.079 -0.275 RESID 95 (L): N 118.397 118.397 119.082 -0.685 RESID 95 (L): HA 4.159 4.159 4.304 -0.145 RESID 95 (L): CA 57.877 57.877 56.819 1.058 RESID 95 (L): CB 41.949 41.949 42.441 -0.492 RESID 95 (L): H 8.256 8.256 7.833 0.423 RESID 96 (K): N 117.747 117.747 119.161 -1.414 RESID 96 (K): HA 3.940 3.940 4.015 -0.075 RESID 96 (K): CA 60.282 60.282 59.372 0.910 RESID 96 (K): CB 32.349 32.349 31.884 0.464 RESID 96 (K): H 8.105 8.105 8.664 -0.559 RESID 97 (K): N 116.451 116.451 119.742 -3.291 RESID 97 (K): HA 4.167 4.167 4.220 -0.053 RESID 97 (K): CA 58.543 58.543 57.330 1.213 RESID 97 (K): CB 32.151 32.151 32.018 0.133 RESID 97 (K): H 7.520 7.520 7.762 -0.242 RESID 98 (I): N 117.587 117.587 122.356 -4.769 RESID 98 (I): HA 3.930 3.930 3.859 0.071 RESID 98 (I): CA 64.299 64.299 64.099 0.200 RESID 98 (I): CB 37.749 37.749 38.167 -0.418 RESID 98 (I): H 7.782 7.782 8.024 -0.242 RESID 99 (V): N 116.989 116.989 119.636 -2.647 RESID 99 (V): HA 3.825 3.825 3.689 0.136 RESID 99 (V): CA 65.963 65.963 65.508 0.455 RESID 99 (V): CB 31.482 31.482 30.882 0.600 RESID 99 (V): H 7.917 7.917 7.514 0.403 RESID 100 (E): N 116.782 116.782 117.635 -0.853 RESID 100 (E): HA 4.213 4.213 4.243 -0.030 RESID 100 (E): CA 57.974 57.974 58.185 -0.211 RESID 100 (E): CB 28.923 28.923 30.287 -1.364 RESID 100 (E): H 7.702 7.702 8.189 -0.487 RESID 101 (L): N 118.218 118.218 119.272 -1.054 RESID 101 (L): HA 4.155 4.155 4.316 -0.161 RESID 101 (L): CA 55.736 55.736 55.993 -0.257 RESID 101 (L): CB 43.039 43.039 44.440 -1.401 RESID 101 (L): H 7.751 7.751 7.740 0.011 RESID 102 (I): N 119.412 119.412 116.021 3.391 RESID 102 (I): HA 3.727 3.727 4.478 -0.751 RESID 102 (I): CA 61.809 61.809 58.599 3.210 RESID 102 (I): H 7.559 7.559 8.238 -0.679 RESID 103 (P): HA 4.587 4.587 4.420 0.167 RESID 103 (P): CA 64.289 64.289 64.303 -0.014 RESID 103 (P): CB 31.886 31.886 31.718 0.168 RESID 104 (S): N 112.794 112.794 114.539 -1.745 RESID 104 (S): HA 4.571 4.571 4.312 0.259 RESID 104 (S): CA 59.286 59.286 60.293 -1.007 RESID 104 (S): CB 63.849 63.849 62.463 1.386 RESID 104 (S): H 8.100 8.100 8.350 -0.250 RESID 105 (T): N 114.655 114.655 114.346 0.309 RESID 105 (T): HA 4.318 4.318 4.396 -0.078 RESID 105 (T): CA 64.056 64.056 63.808 0.248 RESID 105 (T): CB 69.861 69.861 68.836 1.025 RESID 105 (T): H 8.186 8.186 7.666 0.520 RESID 106 (S): N 116.165 116.165 117.202 -1.037 RESID 106 (S): HA 4.344 4.344 4.159 0.185 RESID 106 (S): CA 60.864 60.864 61.089 -0.225 RESID 106 (S): CB 63.462 63.462 63.058 0.404 RESID 106 (S): H 8.200 8.200 7.782 0.418 RESID 107 (S): N 116.732 116.732 116.422 0.310 RESID 107 (S): HA 4.413 4.413 4.283 0.130 RESID 107 (S): CA 60.051 60.051 61.267 -1.216 RESID 107 (S): CB 63.921 63.921 63.594 0.327 RESID 107 (S): H 8.114 8.114 7.657 0.457 RESID 108 (A): N 122.523 122.523 122.719 -0.196 RESID 108 (A): HA 4.434 4.434 4.394 0.040 RESID 108 (A): CA 53.482 53.482 53.563 -0.081 RESID 108 (A): CB 19.331 19.331 18.776 0.555 RESID 108 (A): H 8.022 8.022 7.736 0.286 RESID 109 (V): N 117.146 117.146 121.191 -4.045 RESID 109 (V): HA 3.788 3.788 3.711 0.077 RESID 109 (V): CA 66.835 66.835 68.433 -1.598 RESID 109 (V): H 7.829 7.829 8.474 -0.645 RESID 110 (P): HA 4.480 4.480 4.303 0.177 RESID 110 (P): CA 65.445 65.445 65.069 0.376 RESID 110 (P): CB 31.379 31.379 31.151 0.228 RESID 111 (L): N 117.393 117.393 118.261 -0.868 RESID 111 (L): HA 4.213 4.213 4.215 -0.002 RESID 111 (L): CA 57.782 57.782 56.859 0.923 RESID 111 (L): CB 42.448 42.448 42.508 -0.060 RESID 111 (L): H 7.538 7.538 7.524 0.014 RESID 112 (I): N 117.001 117.001 118.577 -1.576 RESID 112 (I): HA 4.001 4.001 3.804 0.197 RESID 112 (I): CA 64.626 64.626 62.231 2.395 RESID 112 (I): H 8.118 8.118 8.683 -0.565 RESID 113 (G): N 106.840 106.840 109.342 -2.502 RESID 113 (G): CA 47.772 47.772 47.317 0.455 RESID 113 (G): H 8.409 8.409 8.562 -0.153 RESID 114 (K): N 120.736 120.736 121.099 -0.363 RESID 114 (K): HA 4.120 4.120 4.022 0.098 RESID 114 (K): CA 59.138 59.138 58.867 0.271 RESID 114 (K): H 7.847 7.847 7.679 0.168 RESID 115 (Y): N 117.055 117.055 117.237 -0.182 RESID 115 (Y): HA 4.272 4.272 4.602 -0.330 RESID 115 (Y): CA 60.430 60.430 58.342 2.088 RESID 115 (Y): H 7.891 7.891 7.610 0.281 RESID 116 (M): H 8.170 8.170 7.679 0.491 RESID 117 (L): N 117.768 117.768 118.415 -0.647 RESID 117 (L): HA 3.909 3.909 4.031 -0.122 RESID 117 (L): CA 58.594 58.594 58.073 0.521 RESID 117 (L): CB 41.336 41.336 41.655 -0.319 RESID 117 (L): H 7.781 7.781 7.736 0.045 RESID 118 (F): N 118.204 118.204 118.216 -0.012 RESID 118 (F): HA 4.428 4.428 4.219 0.209 RESID 118 (F): CA 60.735 60.735 61.874 -1.139 RESID 118 (F): H 8.024 8.024 8.008 0.016 RESID 119 (T): N 114.941 114.941 116.146 -1.205 RESID 119 (T): HA 3.972 3.972 4.100 -0.128 RESID 119 (T): CA 67.518 67.518 66.777 0.741 RESID 119 (T): CB 69.194 69.194 68.363 0.831 RESID 119 (T): H 8.171 8.171 8.037 0.134 RESID 120 (K): N 121.758 121.758 121.128 0.630 RESID 120 (K): HA 3.980 3.980 3.973 0.007 RESID 120 (K): CA 60.810 60.810 60.211 0.599 RESID 120 (K): CB 32.515 32.515 32.097 0.418 RESID 120 (K): H 8.359 8.359 7.659 0.700 RESID 121 (E): N 117.504 117.504 116.408 1.096 RESID 121 (E): HA 4.214 4.214 4.212 0.002 RESID 121 (E): CA 59.240 59.240 57.547 1.693 RESID 121 (E): CB 28.383 28.383 29.901 -1.518 RESID 121 (E): H 8.222 8.222 7.740 0.482 RESID 122 (F): N 121.586 121.586 120.601 0.985 RESID 122 (F): HA 4.294 4.294 4.430 -0.136 RESID 122 (F): CA 61.574 61.574 60.856 0.718 RESID 122 (F): CB 39.359 39.359 40.536 -1.177 RESID 122 (F): H 8.562 8.562 7.740 0.822 RESID 123 (V): N 121.558 121.558 121.471 0.087 RESID 123 (V): HA 3.516 3.516 3.743 -0.227 RESID 123 (V): CA 67.608 67.608 65.793 1.815 RESID 123 (V): CB 31.461 31.461 31.800 -0.339 RESID 123 (V): H 8.784 8.784 8.932 -0.148 RESID 124 (E): N 118.314 118.314 119.829 -1.515 RESID 124 (E): HA 4.042 4.042 3.995 0.047 RESID 124 (E): CA 60.207 60.207 59.163 1.044 RESID 124 (E): CB 28.425 28.425 29.119 -0.694 RESID 124 (E): H 8.564 8.564 8.580 -0.016 RESID 125 (S): N 114.779 114.779 115.742 -0.963 RESID 125 (S): HA 4.265 4.265 4.067 0.198 RESID 125 (S): CA 62.342 62.342 61.808 0.534 RESID 125 (S): CB 63.162 63.162 62.602 0.560 RESID 125 (S): H 8.348 8.348 8.105 0.243 RESID 126 (S): N 118.464 118.464 117.571 0.893 RESID 126 (S): HA 4.069 4.069 4.370 -0.301 RESID 126 (S): CA 62.846 62.846 61.874 0.972 RESID 126 (S): H 8.144 8.144 7.860 0.284 RESID 127 (I): N 124.705 124.705 121.783 2.922 RESID 127 (I): HA 3.681 3.681 4.034 -0.353 RESID 127 (I): CA 65.641 65.641 63.384 2.257 RESID 127 (I): CB 38.034 38.034 38.148 -0.114 RESID 127 (I): H 8.280 8.280 7.408 0.872 RESID 128 (K): N 119.907 119.907 121.100 -1.193 RESID 128 (K): CA 59.885 59.885 60.022 -0.137 RESID 128 (K): CB 32.248 32.248 32.347 -0.099 RESID 128 (K): H 7.741 7.741 7.498 0.243 RESID 129 (I): N 118.807 118.807 117.535 1.272 RESID 129 (I): HA 4.107 4.107 3.802 0.305 RESID 129 (I): CA 64.392 64.392 64.956 -0.564 RESID 129 (I): CB 38.050 38.050 38.198 -0.148 RESID 129 (I): H 8.215 8.215 8.109 0.106 RESID 130 (T): N 117.328 117.328 113.828 3.500 RESID 130 (T): HA 3.921 3.921 3.918 0.003 RESID 130 (T): CA 68.210 68.210 65.353 2.857 RESID 130 (T): H 7.988 7.988 7.659 0.329 RESID 131 (E): N 118.968 118.968 122.383 -3.415 RESID 131 (E): HA 3.978 3.978 3.959 0.019 RESID 131 (E): CA 59.600 59.600 58.991 0.609 RESID 131 (E): H 8.439 8.439 8.058 0.381 RESID 132 (E): N 118.712 118.712 118.148 0.564 RESID 132 (E): HA 4.226 4.226 4.202 0.024 RESID 132 (E): CA 59.267 59.267 58.185 1.082 RESID 132 (E): CB 28.619 28.619 29.937 -1.318 RESID 132 (E): H 7.987 7.987 7.952 0.035 RESID 133 (V): N 120.060 120.060 120.568 -0.508 RESID 133 (V): HA 3.867 3.867 4.030 -0.163 RESID 133 (V): CA 66.330 66.330 64.019 2.311 RESID 133 (V): CB 32.156 32.156 32.356 -0.200 RESID 133 (V): H 8.341 8.341 7.958 0.383 RESID 134 (I): N 119.699 119.699 120.598 -0.899 RESID 134 (I): HA 3.860 3.860 3.953 -0.093 RESID 134 (I): CA 65.184 65.184 62.212 2.972 RESID 134 (I): CB 37.902 37.902 37.674 0.228 RESID 134 (I): H 8.331 8.331 7.756 0.575 RESID 135 (N): N 117.396 117.396 116.572 0.824 RESID 135 (N): HA 4.675 4.675 4.620 0.055 RESID 135 (N): CA 55.505 55.505 55.677 -0.172 RESID 135 (N): CB 39.127 39.127 39.189 -0.062 RESID 135 (N): H 8.318 8.318 8.035 0.283 RESID 136 (T): N 111.419 111.419 114.151 -2.732 RESID 136 (T): HA 4.308 4.308 4.367 -0.059 RESID 136 (T): CA 63.872 63.872 65.529 -1.657 RESID 136 (T): CB 69.779 69.779 69.406 0.373 RESID 136 (T): H 8.006 8.006 7.489 0.517 RESID 137 (H): N 118.612 118.612 120.601 -1.989 RESID 137 (H): HA 4.703 4.703 4.338 0.365 RESID 137 (H): CA 56.460 56.460 59.193 -2.732 RESID 137 (H): CB 28.712 28.712 29.689 -0.977 RESID 137 (H): H 8.013 8.013 8.218 -0.205 RESID 138 (H): N 118.709 118.709 116.981 1.728 RESID 138 (H): HA 4.826 4.826 4.401 0.425 RESID 138 (H): CA 55.514 55.514 58.353 -2.839 RESID 138 (H): CB 29.246 29.246 30.802 -1.556 RESID 138 (H): H 8.169 8.169 7.900 0.269 RESID 139 (R): N 123.025 123.025 119.077 3.948 RESID 139 (R): HA 4.566 4.566 4.050 0.516 RESID 139 (R): CA 56.394 56.394 58.148 -1.754 RESID 139 (R): CB 31.021 31.021 30.782 0.239 RESID 139 (R): H 8.419 8.419 7.949 0.470 N HA C CA CB H RESID 9 (A): -2.852 0.114 ----- -0.025 -1.245 -0.100 RESID 10 (M): 1.701 -0.027 ----- -0.172 -0.313 0.216 RESID 11 (V): 1.894 -0.031 ----- 1.967 0.802 0.305 RESID 12 (I): -0.515 -0.114 ----- 0.586 -0.703 -0.227 RESID 13 (D): 0.415 -0.262 ----- 2.026 -1.651 0.398 RESID 14 (H): -1.852 0.033 ----- -0.403 -2.273 0.430 RESID 15 (I): 0.075 -0.025 ----- 1.038 0.690 0.503 RESID 16 (L): -2.373 1.071 ----- 0.574 ----- 0.543 RESID 17 (K): 0.685 0.139 ----- 0.769 0.502 0.269 RESID 18 (C): -1.482 0.092 ----- -0.314 -1.092 -0.015 RESID 19 (V): -0.796 -0.180 ----- 2.142 -0.159 0.889 RESID 20 (F): 0.567 0.036 ----- 1.085 -0.454 0.061 RESID 21 (D): -1.608 -0.034 ----- -0.019 -0.881 0.794 RESID 22 (K): -1.291 0.067 ----- -0.555 -0.305 0.208 RESID 23 (I): -1.476 0.132 ----- 0.392 ----- 0.688 RESID 24 (C): 1.877 -0.205 ----- 2.944 -0.015 0.451 RESID 25 (K): -1.908 ----- ----- -0.353 -0.053 0.505 RESID 26 (I): 1.652 0.244 ----- 0.784 -0.231 -0.358 RESID 27 (G): 1.774 ----- ----- 0.205 ----- 0.864 RESID 28 (T): -1.955 -0.380 ----- 0.152 0.116 0.636 RESID 29 (E): -0.807 ----- ----- -1.196 -0.671 0.428 RESID 30 (S): -1.244 0.360 ----- -0.694 ----- 0.529 RESID 31 (V): 2.032 0.167 ----- -0.722 0.712 0.294 RESID 32 (E): -0.396 0.139 ----- -1.375 -0.814 0.248 RESID 33 (A): 0.358 0.051 ----- 0.056 0.651 0.630 RESID 34 (G): -1.231 ----- ----- 0.430 ----- 0.243 RESID 35 (R): -1.847 -0.057 ----- 1.754 0.355 0.407 RESID 36 (L): -2.287 0.094 ----- -0.344 0.260 -0.748 RESID 37 (I): -0.720 0.179 ----- -0.034 0.335 0.265 RESID 38 (E): 1.151 0.259 ----- -1.186 -0.461 0.521 RESID 39 (L): 0.832 0.167 ----- 0.114 1.265 0.386 RESID 40 (S): 1.316 0.159 ----- -0.334 0.423 0.466 RESID 41 (Q): 1.863 0.171 ----- -1.116 -0.118 0.100 RESID 42 (E): 4.005 0.015 ----- 0.448 -2.336 -0.143 RESID 43 (G): -1.636 ----- ----- -0.711 ----- 0.407 RESID 44 (G): 0.709 ----- ----- 1.727 ----- 0.437 RESID 48 (G): ----- ----- ----- 1.851 ----- ----- RESID 49 (P): ----- -0.057 ----- 0.840 0.355 ----- RESID 50 (L): -1.047 -0.190 ----- 1.724 1.504 0.184 RESID 51 (Y): -3.735 0.005 ----- -0.735 -0.081 0.031 RESID 52 (F): -1.253 0.251 ----- 0.153 0.042 -0.123 RESID 53 (V): -1.074 0.226 ----- 0.829 0.320 0.444 RESID 54 (V): -3.996 -0.008 ----- -0.060 0.141 -0.161 RESID 55 (N): -0.770 -0.078 ----- 0.154 0.830 -0.090 RESID 56 (V): -1.426 0.267 ----- 0.753 -0.444 0.442 RESID 57 (I): -2.150 0.070 ----- 1.443 0.608 -0.036 RESID 58 (E): -2.687 0.131 ----- -1.649 ----- 0.413 RESID 59 (P): ----- 0.154 ----- 0.251 0.157 ----- RESID 60 (C): -2.494 0.118 ----- -0.301 0.198 0.158 RESID 61 (K): 0.638 0.368 ----- -1.225 0.361 -0.074 RESID 62 (K): 0.613 ----- ----- -1.344 -0.347 0.106 RESID 63 (F): 2.976 -0.173 ----- 1.181 -0.200 0.737 RESID 64 (S): -1.764 0.479 ----- -0.097 0.239 0.321 RESID 65 (E): 2.179 0.118 ----- -0.076 -0.872 0.449 RESID 66 (L): -0.796 0.187 ----- 0.024 0.628 0.799 RESID 67 (T): -4.391 -0.029 ----- -1.090 0.898 0.348 RESID 68 (G): 0.617 ----- ----- 0.909 ----- 0.459 RESID 69 (L): -1.154 -0.261 ----- 0.932 -0.371 0.193 RESID 70 (V): -2.458 0.082 ----- -1.143 -0.189 0.119 RESID 71 (F): 3.468 0.045 ----- -0.358 -0.700 -0.268 RESID 72 (Y): -1.260 0.067 ----- -1.250 -1.584 0.193 RESID 73 (L): -0.315 -0.082 ----- 1.800 -2.575 0.134 RESID 74 (P): ----- -0.063 ----- 0.894 -0.990 ----- RESID 75 (T): -2.770 0.309 ----- -1.843 ----- -0.263 RESID 76 (D): 5.361 0.115 ----- 0.795 -1.603 0.951 RESID 77 (S): 1.645 0.100 ----- 0.358 0.252 -0.287 RESID 78 (G): 3.257 ----- ----- 1.399 ----- 0.842 RESID 79 (E): -0.090 0.001 ----- -0.720 -0.640 -0.149 RESID 80 (K): 0.879 0.054 ----- -0.440 0.349 -0.021 RESID 81 (M): 2.435 0.012 ----- -1.668 0.347 0.437 RESID 82 (T): 0.791 0.206 ----- -1.063 0.728 0.362 RESID 83 (E): 2.147 0.144 ----- -0.768 -0.745 0.436 RESID 84 (S): 2.096 -0.283 ----- 0.730 ----- 0.272 RESID 85 (K): -0.387 -0.109 ----- 0.644 -0.136 -0.061 RESID 86 (S): -0.666 0.139 ----- 0.018 0.460 0.315 RESID 87 (V): 1.392 0.457 ----- 0.866 -0.061 0.312 RESID 88 (L): -0.030 0.164 ----- 0.604 0.356 0.358 RESID 89 (K): 1.786 0.059 ----- 0.467 -0.598 0.712 RESID 90 (S): 0.580 0.056 ----- 1.357 ----- -0.106 RESID 91 (L): -1.735 -0.023 ----- 1.124 0.532 1.151 RESID 92 (T): -2.112 0.013 ----- 0.455 1.076 0.756 RESID 93 (E): 0.508 ----- ----- 0.019 -0.099 0.034 RESID 94 (K): 1.527 -0.079 ----- 1.915 -0.219 -0.275 RESID 95 (L): -0.685 -0.145 ----- 1.058 -0.492 0.423 RESID 96 (K): -1.414 -0.075 ----- 0.910 0.464 -0.559 RESID 97 (K): -3.291 -0.053 ----- 1.213 0.133 -0.242 RESID 98 (I): -4.769 0.071 ----- 0.200 -0.418 -0.242 RESID 99 (V): -2.647 0.136 ----- 0.455 0.600 0.403 RESID 100 (E): -0.853 -0.030 ----- -0.211 -1.364 -0.487 RESID 101 (L): -1.054 -0.161 ----- -0.257 -1.401 0.011 RESID 102 (I): 3.391 -0.751 ----- 3.210 ----- -0.679 RESID 103 (P): ----- 0.167 ----- -0.014 0.168 ----- RESID 104 (S): -1.745 0.259 ----- -1.007 1.386 -0.250 RESID 105 (T): 0.309 -0.078 ----- 0.248 1.025 0.520 RESID 106 (S): -1.037 0.185 ----- -0.225 0.404 0.418 RESID 107 (S): 0.310 0.130 ----- -1.216 0.327 0.457 RESID 108 (A): -0.196 0.040 ----- -0.081 0.555 0.286 RESID 109 (V): -4.045 0.077 ----- -1.598 ----- -0.645 RESID 110 (P): ----- 0.177 ----- 0.376 0.228 ----- RESID 111 (L): -0.868 -0.002 ----- 0.923 -0.060 0.014 RESID 112 (I): -1.576 0.197 ----- 2.395 ----- -0.565 RESID 113 (G): -2.502 ----- ----- 0.455 ----- -0.153 RESID 114 (K): -0.363 0.098 ----- 0.271 ----- 0.168 RESID 115 (Y): -0.182 -0.330 ----- 2.088 ----- 0.281 RESID 116 (M): ----- ----- ----- ----- ----- 0.491 RESID 117 (L): -0.647 -0.122 ----- 0.521 -0.319 0.045 RESID 118 (F): -0.012 0.209 ----- -1.139 ----- 0.016 RESID 119 (T): -1.205 -0.128 ----- 0.741 0.831 0.134 RESID 120 (K): 0.630 0.007 ----- 0.599 0.418 0.700 RESID 121 (E): 1.096 0.002 ----- 1.693 -1.518 0.482 RESID 122 (F): 0.985 -0.136 ----- 0.718 -1.177 0.822 RESID 123 (V): 0.087 -0.227 ----- 1.815 -0.339 -0.148 RESID 124 (E): -1.515 0.047 ----- 1.044 -0.694 -0.016 RESID 125 (S): -0.963 0.198 ----- 0.534 0.560 0.243 RESID 126 (S): 0.893 -0.301 ----- 0.972 ----- 0.284 RESID 127 (I): 2.922 -0.353 ----- 2.257 -0.114 0.872 RESID 128 (K): -1.193 ----- ----- -0.137 -0.099 0.243 RESID 129 (I): 1.272 0.305 ----- -0.564 -0.148 0.106 RESID 130 (T): 3.500 0.003 ----- 2.857 ----- 0.329 RESID 131 (E): -3.415 0.019 ----- 0.609 ----- 0.381 RESID 132 (E): 0.564 0.024 ----- 1.082 -1.318 0.035 RESID 133 (V): -0.508 -0.163 ----- 2.311 -0.200 0.383 RESID 134 (I): -0.899 -0.093 ----- 2.972 0.228 0.575 RESID 135 (N): 0.824 0.055 ----- -0.172 -0.062 0.283 RESID 136 (T): -2.732 -0.059 ----- -1.657 0.373 0.517 RESID 137 (H): -1.989 0.365 ----- -2.732 -0.977 -0.205 RESID 138 (H): 1.728 0.425 ----- -2.839 -1.556 0.269 RESID 139 (R): 3.948 0.516 ----- -1.754 0.239 0.470 DATA CS_STAT_INFO N RMS: 1.935 ppm Count: 121 Average Difference: 0.255 +/- 1.926 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 131 Average Difference: -0.041 +/- 0.231 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: 1.194 ppm Count: 128 Average Difference: -0.293 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 104 Average Difference: 0.142 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 123 Average Difference: -0.235 +/- 0.364 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.325 0.413 RESID 8 (H): CA 55.776 55.776 56.012 -0.236 RESID 8 (H): CB 29.344 29.344 28.632 0.712 RESID 8 (H): H 8.686 8.686 8.717 -0.031 RESID 9 (A): N 124.079 124.079 124.959 -0.880 RESID 9 (A): HA 4.387 4.387 4.365 0.022 RESID 9 (A): CA 53.287 53.287 52.395 0.892 RESID 9 (A): CB 19.175 19.175 20.050 -0.875 RESID 9 (A): H 8.457 8.457 8.359 0.098 RESID 10 (M): N 120.430 120.430 119.871 0.559 RESID 10 (M): HA 4.390 4.390 4.334 0.056 RESID 10 (M): CA 57.753 57.753 58.313 -0.560 RESID 10 (M): CB 32.355 32.355 33.164 -0.809 RESID 10 (M): H 8.545 8.545 8.293 0.252 RESID 11 (V): N 119.159 119.159 116.822 2.337 RESID 11 (V): HA 4.016 4.016 4.032 -0.016 RESID 11 (V): CA 65.271 65.271 64.189 1.083 RESID 11 (V): CB 31.611 31.611 31.670 -0.059 RESID 11 (V): H 8.339 8.339 7.881 0.458 RESID 12 (I): N 119.461 119.461 119.737 -0.276 RESID 12 (I): HA 3.953 3.953 4.130 -0.177 RESID 12 (I): CA 64.334 64.334 63.510 0.825 RESID 12 (I): CB 37.496 37.496 38.349 -0.854 RESID 12 (I): H 7.705 7.705 7.950 -0.245 RESID 13 (D): N 119.460 119.460 119.496 -0.036 RESID 13 (D): HA 4.384 4.384 4.619 -0.235 RESID 13 (D): CA 57.524 57.524 55.988 1.536 RESID 13 (D): CB 39.412 39.412 41.112 -1.700 RESID 13 (D): H 8.172 8.172 7.812 0.360 RESID 14 (H): N 116.421 116.421 117.685 -1.264 RESID 14 (H): HA 4.540 4.540 4.490 0.050 RESID 14 (H): CA 58.748 58.748 59.554 -0.806 RESID 14 (H): CB 28.652 28.652 30.475 -1.823 RESID 14 (H): H 8.138 8.138 7.958 0.180 RESID 15 (I): N 119.970 119.970 119.640 0.330 RESID 15 (I): HA 3.808 3.808 3.807 0.001 RESID 15 (I): CA 65.404 65.404 64.469 0.935 RESID 15 (I): CB 37.787 37.787 37.802 -0.015 RESID 15 (I): H 8.224 8.224 7.624 0.600 RESID 16 (L): N 118.635 118.635 121.530 -2.895 RESID 16 (L): HA 3.992 3.992 2.118 1.874 RESID 16 (L): CA 58.786 58.786 58.422 0.364 RESID 16 (L): H 8.480 8.480 7.830 0.650 RESID 17 (K): N 118.257 118.257 117.477 0.780 RESID 17 (K): HA 4.094 4.094 3.996 0.098 RESID 17 (K): CA 59.882 59.882 59.193 0.689 RESID 17 (K): CB 32.216 32.216 31.721 0.495 RESID 17 (K): H 8.098 8.098 7.798 0.300 RESID 18 (C): N 117.220 117.220 118.804 -1.584 RESID 18 (C): HA 4.329 4.329 4.284 0.045 RESID 18 (C): CA 63.218 63.218 62.229 0.989 RESID 18 (C): CB 26.822 26.822 27.522 -0.700 RESID 18 (C): H 7.899 7.899 7.948 -0.049 RESID 19 (V): N 118.929 118.929 120.170 -1.241 RESID 19 (V): HA 3.725 3.725 3.952 -0.227 RESID 19 (V): CA 67.080 67.080 65.437 1.643 RESID 19 (V): CB 32.057 32.057 32.118 -0.061 RESID 19 (V): H 8.352 8.352 7.485 0.867 RESID 20 (F): N 120.244 120.244 119.671 0.573 RESID 20 (F): HA 4.274 4.274 4.425 -0.151 RESID 20 (F): CA 61.626 61.626 59.391 2.235 RESID 20 (F): CB 39.080 39.080 38.795 0.285 RESID 20 (F): H 8.791 8.791 8.850 -0.059 RESID 21 (D): N 118.761 118.761 120.573 -1.812 RESID 21 (D): HA 4.363 4.363 4.409 -0.046 RESID 21 (D): CA 57.517 57.517 57.242 0.275 RESID 21 (D): CB 40.068 40.068 40.928 -0.860 RESID 21 (D): H 8.705 8.705 7.873 0.832 RESID 22 (K): N 118.200 118.200 119.777 -1.577 RESID 22 (K): HA 4.194 4.194 4.057 0.137 RESID 22 (K): CA 58.593 58.593 59.544 -0.951 RESID 22 (K): CB 32.299 32.299 32.578 -0.279 RESID 22 (K): H 7.810 7.810 7.554 0.256 RESID 23 (I): N 118.534 118.534 119.422 -0.888 RESID 23 (I): HA 3.781 3.781 3.681 0.100 RESID 23 (I): CA 65.096 65.096 64.969 0.127 RESID 23 (I): H 8.351 8.351 7.679 0.672 RESID 24 (C): N 117.155 117.155 116.024 1.131 RESID 24 (C): HA 4.049 4.049 4.169 -0.120 RESID 24 (C): CA 63.499 63.499 62.611 0.888 RESID 24 (C): CB 26.626 26.626 27.405 -0.779 RESID 24 (C): H 8.203 8.203 7.889 0.314 RESID 25 (K): N 119.995 119.995 121.168 -1.173 RESID 25 (K): CA 58.762 58.762 59.517 -0.755 RESID 25 (K): CB 32.385 32.385 32.574 -0.189 RESID 25 (K): H 7.760 7.760 7.311 0.449 RESID 26 (I): N 119.168 119.168 116.919 2.249 RESID 26 (I): HA 3.974 3.974 3.841 0.133 RESID 26 (I): CA 64.106 64.106 62.392 1.714 RESID 26 (I): CB 37.556 37.556 38.056 -0.500 RESID 26 (I): H 8.055 8.055 7.856 0.199 RESID 27 (G): N 108.257 108.257 106.341 1.916 RESID 27 (G): CA 46.989 46.989 46.967 0.022 RESID 27 (G): H 8.568 8.568 7.902 0.666 RESID 28 (T): N 112.727 112.727 112.731 -0.004 RESID 28 (T): HA 3.912 3.912 4.190 -0.278 RESID 28 (T): CA 64.717 64.717 64.347 0.370 RESID 28 (T): CB 69.375 69.375 69.281 0.094 RESID 28 (T): H 8.059 8.059 7.373 0.686 RESID 29 (E): N 120.068 120.068 121.183 -1.115 RESID 29 (E): CA 57.604 57.604 57.925 -0.321 RESID 29 (E): CB 29.093 29.093 28.961 0.132 RESID 29 (E): H 8.113 8.113 7.834 0.279 RESID 30 (S): N 114.882 114.882 115.583 -0.701 RESID 30 (S): HA 4.374 4.374 3.883 0.491 RESID 30 (S): CA 60.353 60.353 61.052 -0.699 RESID 30 (S): H 8.060 8.060 7.571 0.489 RESID 31 (V): N 122.098 122.098 119.818 2.280 RESID 31 (V): HA 4.017 4.017 3.714 0.303 RESID 31 (V): CA 64.627 64.627 65.273 -0.646 RESID 31 (V): CB 31.985 31.985 31.498 0.487 RESID 31 (V): H 8.127 8.127 7.698 0.429 RESID 32 (E): N 120.280 120.280 120.198 0.082 RESID 32 (E): HA 4.318 4.318 4.122 0.196 RESID 32 (E): CA 57.887 57.887 59.020 -1.133 RESID 32 (E): CB 28.653 28.653 29.429 -0.776 RESID 32 (E): H 8.243 8.243 7.865 0.378 RESID 33 (A): N 121.715 121.715 121.399 0.316 RESID 33 (A): HA 4.189 4.189 4.000 0.189 RESID 33 (A): CA 54.724 54.724 54.394 0.330 RESID 33 (A): CB 18.728 18.728 17.998 0.730 RESID 33 (A): H 8.218 8.218 7.457 0.761 RESID 34 (G): N 104.656 104.656 105.519 -0.863 RESID 34 (G): CA 47.074 47.074 46.524 0.550 RESID 34 (G): H 8.308 8.308 7.844 0.464 RESID 35 (R): N 119.958 119.958 121.028 -1.070 RESID 35 (R): HA 4.276 4.276 4.343 -0.067 RESID 35 (R): CA 58.025 58.025 55.889 2.135 RESID 35 (R): CB 30.289 30.289 29.391 0.898 RESID 35 (R): H 7.975 7.975 7.446 0.529 RESID 36 (L): N 118.931 118.931 120.859 -1.928 RESID 36 (L): HA 4.224 4.224 4.202 0.022 RESID 36 (L): CA 57.803 57.803 56.739 1.064 RESID 36 (L): CB 42.193 42.193 41.327 0.866 RESID 36 (L): H 7.958 7.958 8.540 -0.582 RESID 37 (I): N 118.087 118.087 119.717 -1.630 RESID 37 (I): HA 3.931 3.931 3.742 0.189 RESID 37 (I): CA 63.859 63.859 63.907 -0.049 RESID 37 (I): CB 38.039 38.039 37.649 0.390 RESID 37 (I): H 7.904 7.904 7.772 0.132 RESID 38 (E): N 120.989 120.989 119.751 1.238 RESID 38 (E): HA 4.231 4.231 3.923 0.308 RESID 38 (E): CA 58.445 58.445 59.841 -1.396 RESID 38 (E): CB 29.011 29.011 29.298 -0.287 RESID 38 (E): H 8.041 8.041 7.554 0.487 RESID 39 (L): N 120.111 120.111 118.713 1.398 RESID 39 (L): HA 4.271 4.271 4.052 0.219 RESID 39 (L): CA 57.411 57.411 57.394 0.017 RESID 39 (L): CB 42.295 42.295 41.075 1.220 RESID 39 (L): H 8.173 8.173 7.678 0.495 RESID 40 (S): N 113.806 113.806 112.938 0.868 RESID 40 (S): HA 4.312 4.312 4.193 0.119 RESID 40 (S): CA 60.406 60.406 60.734 -0.329 RESID 40 (S): CB 63.646 63.646 63.376 0.270 RESID 40 (S): H 8.031 8.031 7.496 0.535 RESID 41 (Q): N 120.139 120.139 118.618 1.521 RESID 41 (Q): HA 4.396 4.396 4.152 0.244 RESID 41 (Q): CA 56.601 56.601 58.090 -1.489 RESID 41 (Q): CB 29.385 29.385 29.558 -0.173 RESID 41 (Q): H 7.956 7.956 7.860 0.096 RESID 42 (E): N 119.728 119.728 115.841 3.887 RESID 42 (E): HA 4.373 4.373 4.319 0.054 RESID 42 (E): CA 57.089 57.089 56.868 0.221 RESID 42 (E): CB 29.355 29.355 31.040 -1.685 RESID 42 (E): H 8.114 8.114 8.577 -0.463 RESID 43 (G): N 108.655 108.655 109.514 -0.859 RESID 43 (G): CA 45.623 45.623 46.068 -0.445 RESID 43 (G): H 8.325 8.325 8.121 0.204 RESID 44 (G): N 107.872 107.872 105.703 2.169 RESID 44 (G): CA 45.487 45.487 43.214 2.273 RESID 44 (G): H 8.105 8.105 7.683 0.422 RESID 48 (G): CA 45.395 45.395 44.094 1.301 RESID 49 (P): HA 4.469 4.469 4.539 -0.070 RESID 49 (P): CA 65.430 65.430 64.571 0.859 RESID 49 (P): CB 32.321 32.321 31.934 0.387 RESID 50 (L): N 116.864 116.864 118.524 -1.660 RESID 50 (L): HA 4.202 4.202 4.231 -0.029 RESID 50 (L): CA 57.549 57.549 57.250 0.299 RESID 50 (L): CB 41.699 41.699 41.353 0.346 RESID 50 (L): H 8.336 8.336 8.046 0.290 RESID 51 (Y): N 118.433 118.433 119.577 -1.144 RESID 51 (Y): HA 4.165 4.165 4.242 -0.077 RESID 51 (Y): CA 61.034 61.034 59.754 1.280 RESID 51 (Y): CB 38.484 38.484 37.673 0.811 RESID 51 (Y): H 7.765 7.765 8.026 -0.261 RESID 52 (F): N 117.945 117.945 120.356 -2.411 RESID 52 (F): HA 4.260 4.260 3.652 0.608 RESID 52 (F): CA 61.251 61.251 60.708 0.543 RESID 52 (F): CB 39.319 39.319 39.697 -0.378 RESID 52 (F): H 7.873 7.873 7.455 0.418 RESID 53 (V): N 117.468 117.468 117.525 -0.057 RESID 53 (V): HA 3.652 3.652 3.547 0.105 RESID 53 (V): CA 66.298 66.298 65.339 0.959 RESID 53 (V): CB 31.810 31.810 30.546 1.264 RESID 53 (V): H 7.864 7.864 7.608 0.256 RESID 54 (V): N 116.929 116.929 121.887 -4.958 RESID 54 (V): HA 3.702 3.702 3.605 0.097 RESID 54 (V): CA 66.067 66.067 66.760 -0.692 RESID 54 (V): CB 31.801 31.801 31.506 0.295 RESID 54 (V): H 7.958 7.958 8.531 -0.573 RESID 55 (N): N 115.543 115.543 117.865 -2.322 RESID 55 (N): HA 4.630 4.630 4.533 0.097 RESID 55 (N): CA 55.460 55.460 55.502 -0.042 RESID 55 (N): CB 39.929 39.929 38.345 1.584 RESID 55 (N): H 7.823 7.823 7.628 0.195 RESID 56 (V): N 116.125 116.125 119.807 -3.682 RESID 56 (V): HA 4.097 4.097 3.659 0.438 RESID 56 (V): CA 64.139 64.139 65.661 -1.522 RESID 56 (V): CB 32.003 32.003 31.840 0.163 RESID 56 (V): H 7.664 7.664 7.549 0.115 RESID 57 (I): N 116.872 116.872 118.644 -1.772 RESID 57 (I): HA 4.009 4.009 3.789 0.220 RESID 57 (I): CA 63.550 63.550 62.625 0.925 RESID 57 (I): CB 37.763 37.763 36.590 1.173 RESID 57 (I): H 7.587 7.587 8.236 -0.649 RESID 58 (E): N 118.190 118.190 120.681 -2.491 RESID 58 (E): HA 4.199 4.199 4.073 0.126 RESID 58 (E): CA 60.305 60.305 61.897 -1.592 RESID 58 (E): H 8.114 8.114 7.710 0.404 RESID 59 (P): HA 4.509 4.509 4.358 0.151 RESID 59 (P): CA 65.562 65.562 65.286 0.276 RESID 59 (P): CB 31.466 31.466 31.381 0.085 RESID 60 (C): N 115.035 115.035 117.641 -2.606 RESID 60 (C): HA 4.268 4.268 4.189 0.079 RESID 60 (C): CA 62.113 62.113 62.292 -0.179 RESID 60 (C): CB 26.990 26.990 26.865 0.125 RESID 60 (C): H 7.913 7.913 7.576 0.337 RESID 61 (K): N 121.184 121.184 120.458 0.726 RESID 61 (K): HA 4.272 4.272 3.936 0.336 RESID 61 (K): CA 59.089 59.089 60.157 -1.069 RESID 61 (K): CB 32.428 32.428 32.022 0.406 RESID 61 (K): H 8.197 8.197 8.226 -0.029 RESID 62 (K): N 118.253 118.253 117.485 0.768 RESID 62 (K): CA 57.844 57.844 59.052 -1.208 RESID 62 (K): CB 32.090 32.090 32.435 -0.345 RESID 62 (K): H 7.982 7.982 7.628 0.354 RESID 63 (F): N 118.763 118.763 117.708 1.055 RESID 63 (F): HA 4.255 4.255 4.502 -0.247 RESID 63 (F): CA 60.534 60.534 59.625 0.909 RESID 63 (F): CB 39.150 39.150 39.426 -0.276 RESID 63 (F): H 8.155 8.155 7.592 0.563 RESID 64 (S): N 114.881 114.881 116.085 -1.204 RESID 64 (S): HA 4.268 4.268 3.839 0.429 RESID 64 (S): CA 61.588 61.588 61.447 0.141 RESID 64 (S): CB 63.175 63.175 63.032 0.143 RESID 64 (S): H 8.218 8.218 7.899 0.319 RESID 65 (E): N 120.937 120.937 118.934 2.003 RESID 65 (E): HA 4.284 4.284 4.167 0.117 RESID 65 (E): CA 58.211 58.211 58.337 -0.126 RESID 65 (E): CB 28.962 28.962 29.927 -0.965 RESID 65 (E): H 8.067 8.067 7.670 0.397 RESID 66 (L): N 118.904 118.904 119.715 -0.811 RESID 66 (L): HA 4.263 4.263 4.072 0.191 RESID 66 (L): CA 57.222 57.222 57.169 0.053 RESID 66 (L): CB 42.325 42.325 41.735 0.590 RESID 66 (L): H 8.003 8.003 7.186 0.817 RESID 67 (T): N 108.190 108.190 112.971 -4.781 RESID 67 (T): HA 4.043 4.043 3.955 0.088 RESID 67 (T): CA 64.579 64.579 65.978 -1.399 RESID 67 (T): CB 69.410 69.410 68.268 1.142 RESID 67 (T): H 7.783 7.783 7.400 0.383 RESID 68 (G): N 108.141 108.141 107.514 0.627 RESID 68 (G): CA 46.244 46.244 45.366 0.878 RESID 68 (G): H 7.964 7.964 7.391 0.573 RESID 69 (L): N 120.124 120.124 121.031 -0.907 RESID 69 (L): HA 4.352 4.352 4.580 -0.228 RESID 69 (L): CA 56.486 56.486 55.709 0.777 RESID 69 (L): CB 42.374 42.374 42.567 -0.193 RESID 69 (L): H 7.749 7.749 7.507 0.242 RESID 70 (V): N 115.546 115.546 117.612 -2.066 RESID 70 (V): HA 3.935 3.935 3.814 0.121 RESID 70 (V): CA 63.630 63.630 64.912 -1.282 RESID 70 (V): CB 32.264 32.264 32.297 -0.033 RESID 70 (V): H 7.607 7.607 7.504 0.103 RESID 71 (F): N 119.035 119.035 116.353 2.682 RESID 71 (F): HA 4.558 4.558 4.497 0.061 RESID 71 (F): CA 58.547 58.547 59.412 -0.865 RESID 71 (F): CB 39.300 39.300 39.825 -0.525 RESID 71 (F): H 7.618 7.618 7.837 -0.219 RESID 72 (Y): N 118.365 118.365 118.073 0.292 RESID 72 (Y): HA 4.579 4.579 4.635 -0.056 RESID 72 (Y): CA 58.097 58.097 59.279 -1.181 RESID 72 (Y): CB 39.244 39.244 41.005 -1.761 RESID 72 (Y): H 7.740 7.740 8.147 -0.407 RESID 73 (L): N 121.184 121.184 120.852 0.332 RESID 73 (L): HA 4.575 4.575 4.709 -0.134 RESID 73 (L): CA 53.549 53.549 52.217 1.332 RESID 73 (L): CB 42.081 42.081 41.799 0.282 RESID 73 (L): H 7.713 7.713 8.121 -0.408 RESID 74 (P): HA 4.638 4.638 4.547 0.091 RESID 74 (P): CA 63.204 63.204 62.939 0.265 RESID 74 (P): CB 31.681 31.681 32.256 -0.575 RESID 75 (T): N 113.231 113.231 112.510 0.721 RESID 75 (T): HA 4.339 4.339 4.426 -0.087 RESID 75 (T): CA 62.684 62.684 61.931 0.753 RESID 75 (T): H 8.217 8.217 8.132 0.085 RESID 76 (D): N 120.892 120.892 118.872 2.020 RESID 76 (D): HA 4.790 4.790 4.592 0.198 RESID 76 (D): CA 54.239 54.239 53.272 0.967 RESID 76 (D): CB 40.315 40.315 41.999 -1.684 RESID 76 (D): H 8.406 8.406 7.384 1.022 RESID 77 (S): N 115.861 115.861 113.634 2.227 RESID 77 (S): HA 4.345 4.345 4.134 0.211 RESID 77 (S): CA 60.528 60.528 59.550 0.978 RESID 77 (S): CB 63.812 63.812 63.587 0.225 RESID 77 (S): H 8.238 8.238 8.365 -0.127 RESID 78 (G): N 110.440 110.440 105.652 4.788 RESID 78 (G): CA 46.653 46.653 45.072 1.581 RESID 78 (G): H 8.570 8.570 7.875 0.695 RESID 79 (E): N 121.242 121.242 122.004 -0.762 RESID 79 (E): HA 4.320 4.320 4.093 0.227 RESID 79 (E): CA 58.018 58.018 59.152 -1.134 RESID 79 (E): CB 29.082 29.082 29.651 -0.569 RESID 79 (E): H 8.237 8.237 8.239 -0.002 RESID 80 (K): N 119.708 119.708 118.252 1.456 RESID 80 (K): HA 4.319 4.319 4.218 0.101 RESID 80 (K): CA 57.881 57.881 58.094 -0.214 RESID 80 (K): CB 32.746 32.746 32.034 0.712 RESID 80 (K): H 8.252 8.252 8.363 -0.111 RESID 81 (M): N 119.849 119.849 116.883 2.966 RESID 81 (M): HA 4.367 4.367 4.426 -0.059 RESID 81 (M): CA 57.845 57.845 58.901 -1.056 RESID 81 (M): CB 32.658 32.658 32.269 0.389 RESID 81 (M): H 8.419 8.419 7.689 0.730 RESID 82 (T): N 114.947 114.947 114.361 0.586 RESID 82 (T): HA 4.132 4.132 3.964 0.168 RESID 82 (T): CA 65.377 65.377 66.351 -0.974 RESID 82 (T): CB 69.035 69.035 68.539 0.496 RESID 82 (T): H 8.115 8.115 7.768 0.347 RESID 83 (E): N 121.416 121.416 118.487 2.929 RESID 83 (E): HA 4.373 4.373 4.389 -0.016 RESID 83 (E): CA 58.064 58.064 57.978 0.086 RESID 83 (E): CB 28.942 28.942 29.433 -0.491 RESID 83 (E): H 8.336 8.336 8.401 -0.065 RESID 84 (S): N 115.783 115.783 115.619 0.164 RESID 84 (S): HA 4.278 4.278 4.464 -0.186 RESID 84 (S): CA 61.685 61.685 61.197 0.488 RESID 84 (S): H 8.191 8.191 8.118 0.073 RESID 85 (K): N 121.318 121.318 121.245 0.073 RESID 85 (K): HA 4.085 4.085 4.192 -0.107 RESID 85 (K): CA 59.788 59.788 58.686 1.102 RESID 85 (K): CB 32.430 32.430 32.839 -0.409 RESID 85 (K): H 8.113 8.113 7.592 0.521 RESID 86 (S): N 115.042 115.042 116.210 -1.168 RESID 86 (S): HA 4.389 4.389 4.243 0.146 RESID 86 (S): CA 61.437 61.437 61.735 -0.298 RESID 86 (S): CB 63.116 63.116 62.797 0.319 RESID 86 (S): H 8.066 8.066 7.730 0.336 RESID 87 (V): N 122.920 122.920 121.252 1.668 RESID 87 (V): HA 4.380 4.380 3.832 0.548 RESID 87 (V): CA 66.123 66.123 65.626 0.496 RESID 87 (V): CB 31.379 31.379 31.235 0.144 RESID 87 (V): H 8.103 8.103 7.666 0.437 RESID 88 (L): N 119.501 119.501 118.678 0.823 RESID 88 (L): HA 4.122 4.122 4.038 0.084 RESID 88 (L): CA 57.906 57.906 57.209 0.697 RESID 88 (L): CB 41.944 41.944 41.508 0.436 RESID 88 (L): H 8.146 8.146 7.666 0.480 RESID 89 (K): N 120.285 120.285 119.057 1.228 RESID 89 (K): HA 4.095 4.095 4.092 0.003 RESID 89 (K): CA 59.887 59.887 59.329 0.558 RESID 89 (K): CB 32.226 32.226 32.494 -0.268 RESID 89 (K): H 8.245 8.245 7.695 0.550 RESID 90 (S): N 115.131 115.131 114.103 1.028 RESID 90 (S): HA 4.362 4.362 4.316 0.046 RESID 90 (S): CA 61.815 61.815 60.326 1.489 RESID 90 (S): H 8.037 8.037 7.992 0.045 RESID 91 (L): N 120.855 120.855 121.745 -0.890 RESID 91 (L): HA 4.148 4.148 4.205 -0.057 RESID 91 (L): CA 58.413 58.413 57.267 1.146 RESID 91 (L): CB 42.175 42.175 41.681 0.494 RESID 91 (L): H 8.445 8.445 7.215 1.230 RESID 92 (T): N 112.933 112.933 115.078 -2.145 RESID 92 (T): HA 3.904 3.904 3.849 0.055 RESID 92 (T): CA 67.390 67.390 66.767 0.623 RESID 92 (T): CB 69.367 69.367 68.221 1.146 RESID 92 (T): H 8.383 8.383 7.602 0.781 RESID 93 (E): N 120.387 120.387 120.343 0.044 RESID 93 (E): CA 59.487 59.487 59.883 -0.396 RESID 93 (E): CB 29.145 29.145 29.468 -0.323 RESID 93 (E): H 7.971 7.971 8.213 -0.242 RESID 94 (K): N 118.470 118.470 117.867 0.603 RESID 94 (K): HA 4.166 4.166 4.203 -0.037 RESID 94 (K): CA 59.046 59.046 57.364 1.682 RESID 94 (K): CB 32.347 32.347 32.091 0.256 RESID 94 (K): H 7.804 7.804 7.920 -0.116 RESID 95 (L): N 118.397 118.397 120.408 -2.011 RESID 95 (L): HA 4.159 4.159 4.263 -0.104 RESID 95 (L): CA 57.877 57.877 56.977 0.900 RESID 95 (L): CB 41.949 41.949 42.085 -0.136 RESID 95 (L): H 8.256 8.256 7.162 1.094 RESID 96 (K): N 117.747 117.747 119.245 -1.498 RESID 96 (K): HA 3.940 3.940 4.046 -0.106 RESID 96 (K): CA 60.282 60.282 59.637 0.645 RESID 96 (K): CB 32.349 32.349 32.210 0.139 RESID 96 (K): H 8.105 8.105 8.663 -0.558 RESID 97 (K): N 116.451 116.451 119.509 -3.058 RESID 97 (K): HA 4.167 4.167 4.192 -0.025 RESID 97 (K): CA 58.543 58.543 57.478 1.065 RESID 97 (K): CB 32.151 32.151 32.137 0.014 RESID 97 (K): H 7.520 7.520 7.538 -0.018 RESID 98 (I): N 117.587 117.587 122.896 -5.309 RESID 98 (I): HA 3.930 3.930 3.791 0.139 RESID 98 (I): CA 64.299 64.299 63.882 0.417 RESID 98 (I): CB 37.749 37.749 38.073 -0.324 RESID 98 (I): H 7.782 7.782 7.573 0.209 RESID 99 (V): N 116.989 116.989 120.052 -3.063 RESID 99 (V): HA 3.825 3.825 3.653 0.172 RESID 99 (V): CA 65.963 65.963 65.233 0.730 RESID 99 (V): CB 31.482 31.482 31.721 -0.239 RESID 99 (V): H 7.917 7.917 7.540 0.377 RESID 100 (E): N 116.782 116.782 119.105 -2.323 RESID 100 (E): HA 4.213 4.213 4.188 0.025 RESID 100 (E): CA 57.974 57.974 58.167 -0.193 RESID 100 (E): CB 28.923 28.923 30.538 -1.615 RESID 100 (E): H 7.702 7.702 8.192 -0.490 RESID 101 (L): N 118.218 118.218 119.593 -1.375 RESID 101 (L): HA 4.155 4.155 4.362 -0.207 RESID 101 (L): CA 55.736 55.736 56.611 -0.875 RESID 101 (L): CB 43.039 43.039 44.221 -1.182 RESID 101 (L): H 7.751 7.751 7.721 0.030 RESID 102 (I): N 119.412 119.412 117.332 2.080 RESID 102 (I): HA 3.727 3.727 4.480 -0.753 RESID 102 (I): CA 61.809 61.809 58.965 2.844 RESID 102 (I): H 7.559 7.559 8.279 -0.720 RESID 103 (P): HA 4.587 4.587 4.361 0.226 RESID 103 (P): CA 64.289 64.289 64.415 -0.126 RESID 103 (P): CB 31.886 31.886 31.880 0.006 RESID 104 (S): N 112.794 112.794 113.695 -0.901 RESID 104 (S): HA 4.571 4.571 4.309 0.262 RESID 104 (S): CA 59.286 59.286 60.531 -1.245 RESID 104 (S): CB 63.849 63.849 62.779 1.070 RESID 104 (S): H 8.100 8.100 8.438 -0.338 RESID 105 (T): N 114.655 114.655 113.833 0.822 RESID 105 (T): HA 4.318 4.318 4.459 -0.141 RESID 105 (T): CA 64.056 64.056 63.869 0.187 RESID 105 (T): CB 69.861 69.861 69.071 0.790 RESID 105 (T): H 8.186 8.186 7.642 0.544 RESID 106 (S): N 116.165 116.165 118.441 -2.276 RESID 106 (S): HA 4.344 4.344 4.181 0.163 RESID 106 (S): CA 60.864 60.864 62.128 -1.264 RESID 106 (S): CB 63.462 63.462 62.682 0.780 RESID 106 (S): H 8.200 8.200 8.016 0.184 RESID 107 (S): N 116.732 116.732 117.480 -0.748 RESID 107 (S): HA 4.413 4.413 4.273 0.140 RESID 107 (S): CA 60.051 60.051 60.752 -0.701 RESID 107 (S): CB 63.921 63.921 62.919 1.002 RESID 107 (S): H 8.114 8.114 8.080 0.034 RESID 108 (A): N 122.523 122.523 122.316 0.207 RESID 108 (A): HA 4.434 4.434 4.425 0.009 RESID 108 (A): CA 53.482 53.482 53.588 -0.106 RESID 108 (A): CB 19.331 19.331 18.937 0.394 RESID 108 (A): H 8.022 8.022 8.099 -0.077 RESID 109 (V): N 117.146 117.146 121.046 -3.900 RESID 109 (V): HA 3.788 3.788 3.668 0.120 RESID 109 (V): CA 66.835 66.835 68.608 -1.773 RESID 109 (V): H 7.829 7.829 8.329 -0.500 RESID 110 (P): HA 4.480 4.480 4.323 0.157 RESID 110 (P): CA 65.445 65.445 64.965 0.480 RESID 110 (P): CB 31.379 31.379 31.200 0.179 RESID 111 (L): N 117.393 117.393 118.951 -1.558 RESID 111 (L): HA 4.213 4.213 4.338 -0.125 RESID 111 (L): CA 57.782 57.782 56.561 1.221 RESID 111 (L): CB 42.448 42.448 42.224 0.224 RESID 111 (L): H 7.538 7.538 7.599 -0.061 RESID 112 (I): N 117.001 117.001 119.731 -2.730 RESID 112 (I): HA 4.001 4.001 4.279 -0.278 RESID 112 (I): CA 64.626 64.626 63.438 1.188 RESID 112 (I): H 8.118 8.118 8.836 -0.718 RESID 113 (G): N 106.840 106.840 108.781 -1.941 RESID 113 (G): CA 47.772 47.772 47.144 0.628 RESID 113 (G): H 8.409 8.409 8.547 -0.138 RESID 114 (K): N 120.736 120.736 121.665 -0.929 RESID 114 (K): HA 4.120 4.120 3.924 0.196 RESID 114 (K): CA 59.138 59.138 58.789 0.349 RESID 114 (K): H 7.847 7.847 7.364 0.483 RESID 115 (Y): N 117.055 117.055 117.541 -0.486 RESID 115 (Y): HA 4.272 4.272 4.560 -0.288 RESID 115 (Y): CA 60.430 60.430 60.215 0.215 RESID 115 (Y): H 7.891 7.891 7.867 0.024 RESID 116 (M): H 8.170 8.170 7.762 0.408 RESID 117 (L): N 117.768 117.768 118.286 -0.518 RESID 117 (L): HA 3.909 3.909 4.041 -0.132 RESID 117 (L): CA 58.594 58.594 57.473 1.121 RESID 117 (L): CB 41.336 41.336 41.764 -0.428 RESID 117 (L): H 7.781 7.781 7.651 0.130 RESID 118 (F): N 118.204 118.204 119.734 -1.530 RESID 118 (F): HA 4.428 4.428 4.155 0.273 RESID 118 (F): CA 60.735 60.735 61.247 -0.512 RESID 118 (F): H 8.024 8.024 7.665 0.359 RESID 119 (T): N 114.941 114.941 112.911 2.030 RESID 119 (T): HA 3.972 3.972 4.067 -0.095 RESID 119 (T): CA 67.518 67.518 65.906 1.612 RESID 119 (T): CB 69.194 69.194 68.279 0.915 RESID 119 (T): H 8.171 8.171 8.382 -0.211 RESID 120 (K): N 121.758 121.758 121.908 -0.150 RESID 120 (K): HA 3.980 3.980 3.978 0.002 RESID 120 (K): CA 60.810 60.810 60.117 0.693 RESID 120 (K): CB 32.515 32.515 32.263 0.252 RESID 120 (K): H 8.359 8.359 7.960 0.399 RESID 121 (E): N 117.504 117.504 116.924 0.580 RESID 121 (E): HA 4.214 4.214 4.209 0.005 RESID 121 (E): CA 59.240 59.240 58.435 0.805 RESID 121 (E): CB 28.383 28.383 29.891 -1.508 RESID 121 (E): H 8.222 8.222 7.717 0.505 RESID 122 (F): N 121.586 121.586 119.569 2.017 RESID 122 (F): HA 4.294 4.294 4.539 -0.245 RESID 122 (F): CA 61.574 61.574 60.201 1.373 RESID 122 (F): CB 39.359 39.359 40.459 -1.100 RESID 122 (F): H 8.562 8.562 7.873 0.689 RESID 123 (V): N 121.558 121.558 120.306 1.252 RESID 123 (V): HA 3.516 3.516 3.582 -0.066 RESID 123 (V): CA 67.608 67.608 67.144 0.464 RESID 123 (V): CB 31.461 31.461 31.294 0.167 RESID 123 (V): H 8.784 8.784 8.740 0.044 RESID 124 (E): N 118.314 118.314 119.899 -1.585 RESID 124 (E): HA 4.042 4.042 3.989 0.053 RESID 124 (E): CA 60.207 60.207 59.186 1.021 RESID 124 (E): CB 28.425 28.425 29.020 -0.595 RESID 124 (E): H 8.564 8.564 8.232 0.332 RESID 125 (S): N 114.779 114.779 116.338 -1.559 RESID 125 (S): HA 4.265 4.265 3.964 0.301 RESID 125 (S): CA 62.342 62.342 61.742 0.600 RESID 125 (S): CB 63.162 63.162 62.582 0.580 RESID 125 (S): H 8.348 8.348 8.212 0.136 RESID 126 (S): N 118.464 118.464 117.382 1.082 RESID 126 (S): HA 4.069 4.069 4.205 -0.136 RESID 126 (S): CA 62.846 62.846 62.271 0.575 RESID 126 (S): H 8.144 8.144 7.795 0.349 RESID 127 (I): N 124.705 124.705 118.156 6.549 RESID 127 (I): HA 3.681 3.681 4.205 -0.524 RESID 127 (I): CA 65.641 65.641 63.219 2.422 RESID 127 (I): CB 38.034 38.034 37.701 0.333 RESID 127 (I): H 8.280 8.280 7.480 0.800 RESID 128 (K): N 119.907 119.907 120.923 -1.016 RESID 128 (K): CA 59.885 59.885 59.240 0.645 RESID 128 (K): CB 32.248 32.248 32.570 -0.322 RESID 128 (K): H 7.741 7.741 7.988 -0.247 RESID 129 (I): N 118.807 118.807 118.039 0.768 RESID 129 (I): HA 4.107 4.107 3.890 0.217 RESID 129 (I): CA 64.392 64.392 64.867 -0.475 RESID 129 (I): CB 38.050 38.050 38.480 -0.430 RESID 129 (I): H 8.215 8.215 8.370 -0.155 RESID 130 (T): N 117.328 117.328 113.793 3.535 RESID 130 (T): HA 3.921 3.921 3.915 0.006 RESID 130 (T): CA 68.210 68.210 65.767 2.443 RESID 130 (T): H 7.988 7.988 7.847 0.141 RESID 131 (E): N 118.968 118.968 121.380 -2.412 RESID 131 (E): HA 3.978 3.978 4.059 -0.081 RESID 131 (E): CA 59.600 59.600 59.061 0.539 RESID 131 (E): H 8.439 8.439 7.742 0.697 RESID 132 (E): N 118.712 118.712 118.835 -0.123 RESID 132 (E): HA 4.226 4.226 4.262 -0.036 RESID 132 (E): CA 59.267 59.267 58.209 1.058 RESID 132 (E): CB 28.619 28.619 30.414 -1.795 RESID 132 (E): H 7.987 7.987 7.876 0.111 RESID 133 (V): N 120.060 120.060 120.943 -0.883 RESID 133 (V): HA 3.867 3.867 3.878 -0.011 RESID 133 (V): CA 66.330 66.330 64.300 2.030 RESID 133 (V): CB 32.156 32.156 31.223 0.933 RESID 133 (V): H 8.341 8.341 7.866 0.475 RESID 134 (I): N 119.699 119.699 116.011 3.688 RESID 134 (I): HA 3.860 3.860 4.053 -0.193 RESID 134 (I): CA 65.184 65.184 63.453 1.730 RESID 134 (I): CB 37.902 37.902 37.210 0.692 RESID 134 (I): H 8.331 8.331 7.384 0.947 RESID 135 (N): N 117.396 117.396 117.828 -0.432 RESID 135 (N): HA 4.675 4.675 4.457 0.218 RESID 135 (N): CA 55.505 55.505 56.109 -0.604 RESID 135 (N): CB 39.127 39.127 38.237 0.890 RESID 135 (N): H 8.318 8.318 7.947 0.371 RESID 136 (T): N 111.419 111.419 114.292 -2.873 RESID 136 (T): HA 4.308 4.308 4.321 -0.013 RESID 136 (T): CA 63.872 63.872 65.335 -1.463 RESID 136 (T): CB 69.779 69.779 68.793 0.986 RESID 136 (T): H 8.006 8.006 7.798 0.208 RESID 137 (H): N 118.612 118.612 121.898 -3.286 RESID 137 (H): HA 4.703 4.703 4.400 0.303 RESID 137 (H): CA 56.460 56.460 60.467 -4.007 RESID 137 (H): CB 28.712 28.712 29.690 -0.978 RESID 137 (H): H 8.013 8.013 7.609 0.404 RESID 138 (H): N 118.709 118.709 117.603 1.106 RESID 138 (H): HA 4.826 4.826 4.380 0.446 RESID 138 (H): CA 55.514 55.514 58.051 -2.537 RESID 138 (H): CB 29.246 29.246 30.392 -1.145 RESID 138 (H): H 8.169 8.169 8.543 -0.374 RESID 139 (R): N 123.025 123.025 119.081 3.944 RESID 139 (R): HA 4.566 4.566 3.893 0.673 RESID 139 (R): CA 56.394 56.394 58.687 -2.293 RESID 139 (R): CB 31.021 31.021 30.530 0.491 RESID 139 (R): H 8.419 8.419 8.066 0.353 N HA C CA CB H RESID 9 (A): -0.880 0.022 ----- 0.892 -0.875 0.098 RESID 10 (M): 0.559 0.056 ----- -0.560 -0.809 0.252 RESID 11 (V): 2.337 -0.016 ----- 1.083 -0.059 0.458 RESID 12 (I): -0.276 -0.177 ----- 0.825 -0.854 -0.245 RESID 13 (D): -0.036 -0.235 ----- 1.536 -1.700 0.360 RESID 14 (H): -1.264 0.050 ----- -0.806 -1.823 0.180 RESID 15 (I): 0.330 0.001 ----- 0.935 -0.015 0.600 RESID 16 (L): -2.895 1.874 ----- 0.364 ----- 0.650 RESID 17 (K): 0.780 0.098 ----- 0.689 0.495 0.300 RESID 18 (C): -1.584 0.045 ----- 0.989 -0.700 -0.049 RESID 19 (V): -1.241 -0.227 ----- 1.643 -0.061 0.867 RESID 20 (F): 0.573 -0.151 ----- 2.235 0.285 -0.059 RESID 21 (D): -1.812 -0.046 ----- 0.275 -0.860 0.832 RESID 22 (K): -1.577 0.137 ----- -0.951 -0.279 0.256 RESID 23 (I): -0.888 0.100 ----- 0.127 ----- 0.672 RESID 24 (C): 1.131 -0.120 ----- 0.888 -0.779 0.314 RESID 25 (K): -1.173 ----- ----- -0.755 -0.189 0.449 RESID 26 (I): 2.249 0.133 ----- 1.714 -0.500 0.199 RESID 27 (G): 1.916 ----- ----- 0.022 ----- 0.666 RESID 28 (T): -0.004 -0.278 ----- 0.370 0.094 0.686 RESID 29 (E): -1.115 ----- ----- -0.321 0.132 0.279 RESID 30 (S): -0.701 0.491 ----- -0.699 ----- 0.489 RESID 31 (V): 2.280 0.303 ----- -0.646 0.487 0.429 RESID 32 (E): 0.082 0.196 ----- -1.133 -0.776 0.378 RESID 33 (A): 0.316 0.189 ----- 0.330 0.730 0.761 RESID 34 (G): -0.863 ----- ----- 0.550 ----- 0.464 RESID 35 (R): -1.070 -0.067 ----- 2.135 0.898 0.529 RESID 36 (L): -1.928 0.022 ----- 1.064 0.866 -0.582 RESID 37 (I): -1.630 0.189 ----- -0.049 0.390 0.132 RESID 38 (E): 1.238 0.308 ----- -1.396 -0.287 0.487 RESID 39 (L): 1.398 0.219 ----- 0.017 1.220 0.495 RESID 40 (S): 0.868 0.119 ----- -0.329 0.270 0.535 RESID 41 (Q): 1.521 0.244 ----- -1.489 -0.173 0.096 RESID 42 (E): 3.887 0.054 ----- 0.221 -1.685 -0.463 RESID 43 (G): -0.859 ----- ----- -0.445 ----- 0.204 RESID 44 (G): 2.169 ----- ----- 2.273 ----- 0.422 RESID 48 (G): ----- ----- ----- 1.301 ----- ----- RESID 49 (P): ----- -0.070 ----- 0.859 0.387 ----- RESID 50 (L): -1.660 -0.029 ----- 0.299 0.346 0.290 RESID 51 (Y): -1.144 -0.077 ----- 1.280 0.811 -0.261 RESID 52 (F): -2.411 0.608 ----- 0.543 -0.378 0.418 RESID 53 (V): -0.057 0.105 ----- 0.959 1.264 0.256 RESID 54 (V): -4.958 0.097 ----- -0.692 0.295 -0.573 RESID 55 (N): -2.322 0.097 ----- -0.042 1.584 0.195 RESID 56 (V): -3.682 0.438 ----- -1.522 0.163 0.115 RESID 57 (I): -1.772 0.220 ----- 0.925 1.173 -0.649 RESID 58 (E): -2.491 0.126 ----- -1.592 ----- 0.404 RESID 59 (P): ----- 0.151 ----- 0.276 0.085 ----- RESID 60 (C): -2.606 0.079 ----- -0.179 0.125 0.337 RESID 61 (K): 0.726 0.336 ----- -1.069 0.406 -0.029 RESID 62 (K): 0.768 ----- ----- -1.208 -0.345 0.354 RESID 63 (F): 1.055 -0.247 ----- 0.909 -0.276 0.563 RESID 64 (S): -1.204 0.429 ----- 0.141 0.143 0.319 RESID 65 (E): 2.003 0.117 ----- -0.126 -0.965 0.397 RESID 66 (L): -0.811 0.191 ----- 0.053 0.590 0.817 RESID 67 (T): -4.781 0.088 ----- -1.399 1.142 0.383 RESID 68 (G): 0.627 ----- ----- 0.878 ----- 0.573 RESID 69 (L): -0.907 -0.228 ----- 0.777 -0.193 0.242 RESID 70 (V): -2.066 0.121 ----- -1.282 -0.033 0.103 RESID 71 (F): 2.682 0.061 ----- -0.865 -0.525 -0.219 RESID 72 (Y): 0.292 -0.056 ----- -1.181 -1.761 -0.407 RESID 73 (L): 0.332 -0.134 ----- 1.332 0.282 -0.408 RESID 74 (P): ----- 0.091 ----- 0.265 -0.575 ----- RESID 75 (T): 0.721 -0.087 ----- 0.753 ----- 0.085 RESID 76 (D): 2.020 0.198 ----- 0.967 -1.684 1.022 RESID 77 (S): 2.227 0.211 ----- 0.978 0.225 -0.127 RESID 78 (G): 4.788 ----- ----- 1.581 ----- 0.695 RESID 79 (E): -0.762 0.227 ----- -1.134 -0.569 -0.002 RESID 80 (K): 1.456 0.101 ----- -0.214 0.712 -0.111 RESID 81 (M): 2.966 -0.059 ----- -1.056 0.389 0.730 RESID 82 (T): 0.586 0.168 ----- -0.974 0.496 0.347 RESID 83 (E): 2.929 -0.016 ----- 0.086 -0.491 -0.065 RESID 84 (S): 0.164 -0.186 ----- 0.488 ----- 0.073 RESID 85 (K): 0.073 -0.107 ----- 1.102 -0.409 0.521 RESID 86 (S): -1.168 0.146 ----- -0.298 0.319 0.336 RESID 87 (V): 1.668 0.548 ----- 0.496 0.144 0.437 RESID 88 (L): 0.823 0.084 ----- 0.697 0.436 0.480 RESID 89 (K): 1.228 0.003 ----- 0.558 -0.268 0.550 RESID 90 (S): 1.028 0.046 ----- 1.489 ----- 0.045 RESID 91 (L): -0.890 -0.057 ----- 1.146 0.494 1.230 RESID 92 (T): -2.145 0.055 ----- 0.623 1.146 0.781 RESID 93 (E): 0.044 ----- ----- -0.396 -0.323 -0.242 RESID 94 (K): 0.603 -0.037 ----- 1.682 0.256 -0.116 RESID 95 (L): -2.011 -0.104 ----- 0.900 -0.136 1.094 RESID 96 (K): -1.498 -0.106 ----- 0.645 0.139 -0.558 RESID 97 (K): -3.058 -0.025 ----- 1.065 0.014 -0.018 RESID 98 (I): -5.309 0.139 ----- 0.417 -0.324 0.209 RESID 99 (V): -3.063 0.172 ----- 0.730 -0.239 0.377 RESID 100 (E): -2.323 0.025 ----- -0.193 -1.615 -0.490 RESID 101 (L): -1.375 -0.207 ----- -0.875 -1.182 0.030 RESID 102 (I): 2.080 -0.753 ----- 2.844 ----- -0.720 RESID 103 (P): ----- 0.226 ----- -0.126 0.006 ----- RESID 104 (S): -0.901 0.262 ----- -1.245 1.070 -0.338 RESID 105 (T): 0.822 -0.141 ----- 0.187 0.790 0.544 RESID 106 (S): -2.276 0.163 ----- -1.264 0.780 0.184 RESID 107 (S): -0.748 0.140 ----- -0.701 1.002 0.034 RESID 108 (A): 0.207 0.009 ----- -0.106 0.394 -0.077 RESID 109 (V): -3.900 0.120 ----- -1.773 ----- -0.500 RESID 110 (P): ----- 0.157 ----- 0.480 0.179 ----- RESID 111 (L): -1.558 -0.125 ----- 1.221 0.224 -0.061 RESID 112 (I): -2.730 -0.278 ----- 1.188 ----- -0.718 RESID 113 (G): -1.941 ----- ----- 0.628 ----- -0.138 RESID 114 (K): -0.929 0.196 ----- 0.349 ----- 0.483 RESID 115 (Y): -0.486 -0.288 ----- 0.215 ----- 0.024 RESID 116 (M): ----- ----- ----- ----- ----- 0.408 RESID 117 (L): -0.518 -0.132 ----- 1.121 -0.428 0.130 RESID 118 (F): -1.530 0.273 ----- -0.512 ----- 0.359 RESID 119 (T): 2.030 -0.095 ----- 1.612 0.915 -0.211 RESID 120 (K): -0.150 0.002 ----- 0.693 0.252 0.399 RESID 121 (E): 0.580 0.005 ----- 0.805 -1.508 0.505 RESID 122 (F): 2.017 -0.245 ----- 1.373 -1.100 0.689 RESID 123 (V): 1.252 -0.066 ----- 0.464 0.167 0.044 RESID 124 (E): -1.585 0.053 ----- 1.021 -0.595 0.332 RESID 125 (S): -1.559 0.301 ----- 0.600 0.580 0.136 RESID 126 (S): 1.082 -0.136 ----- 0.575 ----- 0.349 RESID 127 (I): 6.549 -0.524 ----- 2.422 0.333 0.800 RESID 128 (K): -1.016 ----- ----- 0.645 -0.322 -0.247 RESID 129 (I): 0.768 0.217 ----- -0.475 -0.430 -0.155 RESID 130 (T): 3.535 0.006 ----- 2.443 ----- 0.141 RESID 131 (E): -2.412 -0.081 ----- 0.539 ----- 0.697 RESID 132 (E): -0.123 -0.036 ----- 1.058 -1.795 0.111 RESID 133 (V): -0.883 -0.011 ----- 2.030 0.933 0.475 RESID 134 (I): 3.688 -0.193 ----- 1.730 0.692 0.947 RESID 135 (N): -0.432 0.218 ----- -0.604 0.890 0.371 RESID 136 (T): -2.873 -0.013 ----- -1.463 0.986 0.208 RESID 137 (H): -3.286 0.303 ----- -4.007 -0.978 0.404 RESID 138 (H): 1.106 0.446 ----- -2.537 -1.145 -0.374 RESID 139 (R): 3.944 0.673 ----- -2.293 0.491 0.353 DATA CS_STAT_INFO N RMS: 2.024 ppm Count: 121 Average Difference: 0.207 +/- 2.022 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 131 Average Difference: -0.066 +/- 0.274 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: 1.134 ppm Count: 128 Average Difference: -0.245 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 0.769 ppm Count: 104 Average Difference: 0.021 +/- 0.772 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 123 Average Difference: -0.230 +/- 0.396 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.539 0.199 RESID 8 (H): CA 55.776 55.776 56.037 -0.261 RESID 8 (H): CB 29.344 29.344 29.265 0.079 RESID 8 (H): H 8.686 8.686 8.355 0.331 RESID 9 (A): N 124.079 124.079 126.195 -2.116 RESID 9 (A): HA 4.387 4.387 4.490 -0.103 RESID 9 (A): CA 53.287 53.287 52.843 0.444 RESID 9 (A): CB 19.175 19.175 20.594 -1.419 RESID 9 (A): H 8.457 8.457 8.300 0.157 RESID 10 (M): N 120.430 120.430 118.754 1.676 RESID 10 (M): HA 4.390 4.390 4.220 0.170 RESID 10 (M): CA 57.753 57.753 57.782 -0.029 RESID 10 (M): CB 32.355 32.355 33.145 -0.790 RESID 10 (M): H 8.545 8.545 8.265 0.280 RESID 11 (V): N 119.159 119.159 113.455 5.704 RESID 11 (V): HA 4.016 4.016 4.263 -0.247 RESID 11 (V): CA 65.271 65.271 63.538 1.732 RESID 11 (V): CB 31.611 31.611 31.265 0.346 RESID 11 (V): H 8.339 8.339 8.203 0.136 RESID 12 (I): N 119.461 119.461 119.356 0.105 RESID 12 (I): HA 3.953 3.953 4.114 -0.161 RESID 12 (I): CA 64.334 64.334 63.531 0.803 RESID 12 (I): CB 37.496 37.496 38.526 -1.030 RESID 12 (I): H 7.705 7.705 7.862 -0.157 RESID 13 (D): N 119.460 119.460 119.502 -0.042 RESID 13 (D): HA 4.384 4.384 4.564 -0.180 RESID 13 (D): CA 57.524 57.524 56.217 1.307 RESID 13 (D): CB 39.412 39.412 41.084 -1.672 RESID 13 (D): H 8.172 8.172 7.789 0.383 RESID 14 (H): N 116.421 116.421 118.302 -1.881 RESID 14 (H): HA 4.540 4.540 4.513 0.027 RESID 14 (H): CA 58.748 58.748 57.533 1.215 RESID 14 (H): CB 28.652 28.652 30.575 -1.923 RESID 14 (H): H 8.138 8.138 7.557 0.581 RESID 15 (I): N 119.970 119.970 120.148 -0.178 RESID 15 (I): HA 3.808 3.808 3.668 0.140 RESID 15 (I): CA 65.404 65.404 64.710 0.694 RESID 15 (I): CB 37.787 37.787 37.749 0.038 RESID 15 (I): H 8.224 8.224 7.682 0.542 RESID 16 (L): N 118.635 118.635 121.173 -2.538 RESID 16 (L): HA 3.992 3.992 3.107 0.885 RESID 16 (L): CA 58.786 58.786 58.495 0.291 RESID 16 (L): H 8.480 8.480 7.688 0.792 RESID 17 (K): N 118.257 118.257 118.178 0.079 RESID 17 (K): HA 4.094 4.094 4.028 0.066 RESID 17 (K): CA 59.882 59.882 59.262 0.620 RESID 17 (K): CB 32.216 32.216 31.989 0.227 RESID 17 (K): H 8.098 8.098 7.954 0.144 RESID 18 (C): N 117.220 117.220 117.224 -0.004 RESID 18 (C): HA 4.329 4.329 4.235 0.094 RESID 18 (C): CA 63.218 63.218 62.820 0.398 RESID 18 (C): CB 26.822 26.822 26.566 0.256 RESID 18 (C): H 7.899 7.899 7.851 0.048 RESID 19 (V): N 118.929 118.929 119.920 -0.991 RESID 19 (V): HA 3.725 3.725 4.007 -0.282 RESID 19 (V): CA 67.080 67.080 65.122 1.958 RESID 19 (V): CB 32.057 32.057 31.815 0.242 RESID 19 (V): H 8.352 8.352 7.373 0.979 RESID 20 (F): N 120.244 120.244 119.922 0.322 RESID 20 (F): HA 4.274 4.274 4.348 -0.074 RESID 20 (F): CA 61.626 61.626 59.069 2.557 RESID 20 (F): CB 39.080 39.080 38.754 0.326 RESID 20 (F): H 8.791 8.791 8.707 0.084 RESID 21 (D): N 118.761 118.761 120.429 -1.668 RESID 21 (D): HA 4.363 4.363 4.402 -0.039 RESID 21 (D): CA 57.517 57.517 57.206 0.311 RESID 21 (D): CB 40.068 40.068 40.950 -0.882 RESID 21 (D): H 8.705 8.705 8.215 0.490 RESID 22 (K): N 118.200 118.200 120.518 -2.318 RESID 22 (K): HA 4.194 4.194 4.004 0.190 RESID 22 (K): CA 58.593 58.593 58.599 -0.006 RESID 22 (K): CB 32.299 32.299 32.006 0.293 RESID 22 (K): H 7.810 7.810 7.508 0.302 RESID 23 (I): N 118.534 118.534 118.832 -0.298 RESID 23 (I): HA 3.781 3.781 3.650 0.131 RESID 23 (I): CA 65.096 65.096 64.790 0.306 RESID 23 (I): H 8.351 8.351 7.615 0.736 RESID 24 (C): N 117.155 117.155 116.013 1.142 RESID 24 (C): HA 4.049 4.049 4.233 -0.184 RESID 24 (C): CA 63.499 63.499 60.535 2.964 RESID 24 (C): CB 26.626 26.626 26.531 0.095 RESID 24 (C): H 8.203 8.203 8.011 0.192 RESID 25 (K): N 119.995 119.995 121.933 -1.938 RESID 25 (K): CA 58.762 58.762 59.171 -0.409 RESID 25 (K): CB 32.385 32.385 32.392 -0.007 RESID 25 (K): H 7.760 7.760 7.693 0.067 RESID 26 (I): N 119.168 119.168 117.961 1.207 RESID 26 (I): HA 3.974 3.974 3.966 0.008 RESID 26 (I): CA 64.106 64.106 62.480 1.626 RESID 26 (I): CB 37.556 37.556 37.895 -0.339 RESID 26 (I): H 8.055 8.055 7.801 0.254 RESID 27 (G): N 108.257 108.257 107.707 0.550 RESID 27 (G): CA 46.989 46.989 47.037 -0.048 RESID 27 (G): H 8.568 8.568 8.069 0.499 RESID 28 (T): N 112.727 112.727 116.748 -4.021 RESID 28 (T): HA 3.912 3.912 4.301 -0.389 RESID 28 (T): CA 64.717 64.717 65.505 -0.788 RESID 28 (T): CB 69.375 69.375 69.310 0.065 RESID 28 (T): H 8.059 8.059 7.463 0.596 RESID 29 (E): N 120.068 120.068 122.141 -2.073 RESID 29 (E): CA 57.604 57.604 59.345 -1.741 RESID 29 (E): CB 29.093 29.093 29.197 -0.104 RESID 29 (E): H 8.113 8.113 7.784 0.329 RESID 30 (S): N 114.882 114.882 114.793 0.089 RESID 30 (S): HA 4.374 4.374 4.075 0.299 RESID 30 (S): CA 60.353 60.353 60.468 -0.115 RESID 30 (S): H 8.060 8.060 7.841 0.219 RESID 31 (V): N 122.098 122.098 119.898 2.200 RESID 31 (V): HA 4.017 4.017 3.879 0.138 RESID 31 (V): CA 64.627 64.627 65.170 -0.543 RESID 31 (V): CB 31.985 31.985 31.346 0.639 RESID 31 (V): H 8.127 8.127 7.232 0.895 RESID 32 (E): N 120.280 120.280 120.536 -0.256 RESID 32 (E): HA 4.318 4.318 4.152 0.166 RESID 32 (E): CA 57.887 57.887 59.095 -1.208 RESID 32 (E): CB 28.653 28.653 29.445 -0.792 RESID 32 (E): H 8.243 8.243 7.753 0.490 RESID 33 (A): N 121.715 121.715 121.287 0.428 RESID 33 (A): HA 4.189 4.189 4.004 0.185 RESID 33 (A): CA 54.724 54.724 54.489 0.235 RESID 33 (A): CB 18.728 18.728 17.792 0.936 RESID 33 (A): H 8.218 8.218 7.490 0.728 RESID 34 (G): N 104.656 104.656 105.435 -0.779 RESID 34 (G): CA 47.074 47.074 46.449 0.625 RESID 34 (G): H 8.308 8.308 7.750 0.558 RESID 35 (R): N 119.958 119.958 120.992 -1.034 RESID 35 (R): HA 4.276 4.276 4.333 -0.057 RESID 35 (R): CA 58.025 58.025 55.875 2.150 RESID 35 (R): CB 30.289 30.289 29.384 0.905 RESID 35 (R): H 7.975 7.975 7.425 0.550 RESID 36 (L): N 118.931 118.931 121.115 -2.184 RESID 36 (L): HA 4.224 4.224 4.188 0.036 RESID 36 (L): CA 57.803 57.803 57.560 0.243 RESID 36 (L): CB 42.193 42.193 41.474 0.719 RESID 36 (L): H 7.958 7.958 8.515 -0.557 RESID 37 (I): N 118.087 118.087 119.616 -1.529 RESID 37 (I): HA 3.931 3.931 3.733 0.198 RESID 37 (I): CA 63.859 63.859 63.767 0.092 RESID 37 (I): CB 38.039 38.039 37.669 0.370 RESID 37 (I): H 7.904 7.904 7.727 0.177 RESID 38 (E): N 120.989 120.989 119.485 1.504 RESID 38 (E): HA 4.231 4.231 3.917 0.315 RESID 38 (E): CA 58.445 58.445 59.739 -1.294 RESID 38 (E): CB 29.011 29.011 29.382 -0.371 RESID 38 (E): H 8.041 8.041 7.504 0.537 RESID 39 (L): N 120.111 120.111 118.905 1.206 RESID 39 (L): HA 4.271 4.271 4.061 0.210 RESID 39 (L): CA 57.411 57.411 57.232 0.179 RESID 39 (L): CB 42.295 42.295 40.932 1.363 RESID 39 (L): H 8.173 8.173 7.657 0.516 RESID 40 (S): N 113.806 113.806 112.983 0.823 RESID 40 (S): HA 4.312 4.312 4.205 0.107 RESID 40 (S): CA 60.406 60.406 60.828 -0.422 RESID 40 (S): CB 63.646 63.646 63.331 0.315 RESID 40 (S): H 8.031 8.031 7.587 0.444 RESID 41 (Q): N 120.139 120.139 117.888 2.251 RESID 41 (Q): HA 4.396 4.396 4.251 0.145 RESID 41 (Q): CA 56.601 56.601 57.375 -0.774 RESID 41 (Q): CB 29.385 29.385 29.990 -0.605 RESID 41 (Q): H 7.956 7.956 7.700 0.256 RESID 42 (E): N 119.728 119.728 115.168 4.560 RESID 42 (E): HA 4.373 4.373 4.350 0.023 RESID 42 (E): CA 57.089 57.089 57.117 -0.028 RESID 42 (E): CB 29.355 29.355 31.310 -1.955 RESID 42 (E): H 8.114 8.114 8.470 -0.356 RESID 43 (G): N 108.655 108.655 109.454 -0.799 RESID 43 (G): CA 45.623 45.623 46.085 -0.462 RESID 43 (G): H 8.325 8.325 7.886 0.439 RESID 44 (G): N 107.872 107.872 107.492 0.380 RESID 44 (G): CA 45.487 45.487 44.092 1.395 RESID 44 (G): H 8.105 8.105 7.835 0.270 RESID 48 (G): CA 45.395 45.395 43.633 1.762 RESID 49 (P): HA 4.469 4.469 4.456 0.013 RESID 49 (P): CA 65.430 65.430 64.349 1.081 RESID 49 (P): CB 32.321 32.321 31.879 0.442 RESID 50 (L): N 116.864 116.864 117.925 -1.061 RESID 50 (L): HA 4.202 4.202 4.384 -0.182 RESID 50 (L): CA 57.549 57.549 55.815 1.734 RESID 50 (L): CB 41.699 41.699 40.125 1.574 RESID 50 (L): H 8.336 8.336 8.113 0.223 RESID 51 (Y): N 118.433 118.433 122.118 -3.685 RESID 51 (Y): HA 4.165 4.165 4.151 0.014 RESID 51 (Y): CA 61.034 61.034 61.142 -0.107 RESID 51 (Y): CB 38.484 38.484 38.031 0.453 RESID 51 (Y): H 7.765 7.765 7.718 0.047 RESID 52 (F): N 117.945 117.945 118.828 -0.883 RESID 52 (F): HA 4.260 4.260 3.631 0.629 RESID 52 (F): CA 61.251 61.251 61.052 0.199 RESID 52 (F): CB 39.319 39.319 38.670 0.649 RESID 52 (F): H 7.873 7.873 7.986 -0.113 RESID 53 (V): N 117.468 117.468 118.392 -0.924 RESID 53 (V): HA 3.652 3.652 3.421 0.231 RESID 53 (V): CA 66.298 66.298 65.307 0.991 RESID 53 (V): CB 31.810 31.810 31.933 -0.123 RESID 53 (V): H 7.864 7.864 7.141 0.723 RESID 54 (V): N 116.929 116.929 120.791 -3.862 RESID 54 (V): HA 3.702 3.702 3.728 -0.026 RESID 54 (V): CA 66.067 66.067 65.929 0.138 RESID 54 (V): CB 31.801 31.801 31.207 0.594 RESID 54 (V): H 7.958 7.958 8.136 -0.178 RESID 55 (N): N 115.543 115.543 117.343 -1.800 RESID 55 (N): HA 4.630 4.630 4.587 0.043 RESID 55 (N): CA 55.460 55.460 55.494 -0.034 RESID 55 (N): CB 39.929 39.929 38.718 1.212 RESID 55 (N): H 7.823 7.823 8.257 -0.434 RESID 56 (V): N 116.125 116.125 117.867 -1.742 RESID 56 (V): HA 4.097 4.097 3.924 0.173 RESID 56 (V): CA 64.139 64.139 63.059 1.079 RESID 56 (V): CB 32.003 32.003 32.612 -0.609 RESID 56 (V): H 7.664 7.664 7.250 0.414 RESID 57 (I): N 116.872 116.872 118.938 -2.066 RESID 57 (I): HA 4.009 4.009 3.977 0.032 RESID 57 (I): CA 63.550 63.550 62.807 0.743 RESID 57 (I): CB 37.763 37.763 37.148 0.615 RESID 57 (I): H 7.587 7.587 7.627 -0.040 RESID 58 (E): N 118.190 118.190 120.789 -2.599 RESID 58 (E): HA 4.199 4.199 4.137 0.062 RESID 58 (E): CA 60.305 60.305 61.951 -1.646 RESID 58 (E): H 8.114 8.114 7.697 0.417 RESID 59 (P): HA 4.509 4.509 4.387 0.122 RESID 59 (P): CA 65.562 65.562 65.253 0.309 RESID 59 (P): CB 31.466 31.466 31.320 0.146 RESID 60 (C): N 115.035 115.035 117.590 -2.555 RESID 60 (C): HA 4.268 4.268 4.128 0.140 RESID 60 (C): CA 62.113 62.113 63.610 -1.497 RESID 60 (C): CB 26.990 26.990 27.518 -0.528 RESID 60 (C): H 7.913 7.913 7.746 0.167 RESID 61 (K): N 121.184 121.184 120.664 0.520 RESID 61 (K): HA 4.272 4.272 3.937 0.335 RESID 61 (K): CA 59.089 59.089 60.175 -1.086 RESID 61 (K): CB 32.428 32.428 32.112 0.316 RESID 61 (K): H 8.197 8.197 8.190 0.007 RESID 62 (K): N 118.253 118.253 117.236 1.017 RESID 62 (K): CA 57.844 57.844 59.258 -1.414 RESID 62 (K): CB 32.090 32.090 32.274 -0.184 RESID 62 (K): H 7.982 7.982 7.814 0.168 RESID 63 (F): N 118.763 118.763 117.464 1.299 RESID 63 (F): HA 4.255 4.255 4.408 -0.153 RESID 63 (F): CA 60.534 60.534 59.647 0.888 RESID 63 (F): CB 39.150 39.150 39.269 -0.119 RESID 63 (F): H 8.155 8.155 7.630 0.525 RESID 64 (S): N 114.881 114.881 116.427 -1.546 RESID 64 (S): HA 4.268 4.268 3.907 0.361 RESID 64 (S): CA 61.588 61.588 61.641 -0.053 RESID 64 (S): CB 63.175 63.175 63.242 -0.067 RESID 64 (S): H 8.218 8.218 7.972 0.246 RESID 65 (E): N 120.937 120.937 120.866 0.071 RESID 65 (E): HA 4.284 4.284 4.171 0.113 RESID 65 (E): CA 58.211 58.211 58.611 -0.400 RESID 65 (E): CB 28.962 28.962 29.600 -0.638 RESID 65 (E): H 8.067 8.067 7.728 0.339 RESID 66 (L): N 118.904 118.904 119.497 -0.593 RESID 66 (L): HA 4.263 4.263 4.098 0.165 RESID 66 (L): CA 57.222 57.222 57.317 -0.095 RESID 66 (L): CB 42.325 42.325 41.428 0.897 RESID 66 (L): H 8.003 8.003 7.105 0.898 RESID 67 (T): N 108.190 108.190 112.224 -4.034 RESID 67 (T): HA 4.043 4.043 4.005 0.038 RESID 67 (T): CA 64.579 64.579 65.441 -0.862 RESID 67 (T): CB 69.410 69.410 67.975 1.435 RESID 67 (T): H 7.783 7.783 7.382 0.401 RESID 68 (G): N 108.141 108.141 107.720 0.421 RESID 68 (G): CA 46.244 46.244 45.437 0.807 RESID 68 (G): H 7.964 7.964 7.622 0.342 RESID 69 (L): N 120.124 120.124 121.064 -0.940 RESID 69 (L): HA 4.352 4.352 4.580 -0.228 RESID 69 (L): CA 56.486 56.486 55.670 0.816 RESID 69 (L): CB 42.374 42.374 42.569 -0.195 RESID 69 (L): H 7.749 7.749 7.502 0.247 RESID 70 (V): N 115.546 115.546 117.751 -2.205 RESID 70 (V): HA 3.935 3.935 3.815 0.120 RESID 70 (V): CA 63.630 63.630 64.966 -1.337 RESID 70 (V): CB 32.264 32.264 32.315 -0.051 RESID 70 (V): H 7.607 7.607 7.521 0.086 RESID 71 (F): N 119.035 119.035 116.996 2.039 RESID 71 (F): HA 4.558 4.558 4.496 0.062 RESID 71 (F): CA 58.547 58.547 59.593 -1.046 RESID 71 (F): CB 39.300 39.300 39.511 -0.211 RESID 71 (F): H 7.618 7.618 7.978 -0.360 RESID 72 (Y): N 118.365 118.365 118.206 0.159 RESID 72 (Y): HA 4.579 4.579 4.622 -0.043 RESID 72 (Y): CA 58.097 58.097 59.162 -1.065 RESID 72 (Y): CB 39.244 39.244 40.697 -1.453 RESID 72 (Y): H 7.740 7.740 7.617 0.123 RESID 73 (L): N 121.184 121.184 122.435 -1.251 RESID 73 (L): HA 4.575 4.575 4.779 -0.204 RESID 73 (L): CA 53.549 53.549 51.071 2.478 RESID 73 (L): CB 42.081 42.081 42.748 -0.667 RESID 73 (L): H 7.713 7.713 7.965 -0.252 RESID 74 (P): HA 4.638 4.638 4.593 0.045 RESID 74 (P): CA 63.204 63.204 62.762 0.442 RESID 74 (P): CB 31.681 31.681 32.131 -0.450 RESID 75 (T): N 113.231 113.231 113.027 0.204 RESID 75 (T): HA 4.339 4.339 4.403 -0.064 RESID 75 (T): CA 62.684 62.684 62.188 0.496 RESID 75 (T): H 8.217 8.217 8.202 0.015 RESID 76 (D): N 120.892 120.892 119.388 1.504 RESID 76 (D): HA 4.790 4.790 4.613 0.177 RESID 76 (D): CA 54.239 54.239 53.344 0.895 RESID 76 (D): CB 40.315 40.315 42.389 -2.074 RESID 76 (D): H 8.406 8.406 7.597 0.809 RESID 77 (S): N 115.861 115.861 114.495 1.366 RESID 77 (S): HA 4.345 4.345 4.199 0.146 RESID 77 (S): CA 60.528 60.528 59.508 1.020 RESID 77 (S): CB 63.812 63.812 63.608 0.204 RESID 77 (S): H 8.238 8.238 8.418 -0.180 RESID 78 (G): N 110.440 110.440 106.569 3.871 RESID 78 (G): CA 46.653 46.653 45.214 1.439 RESID 78 (G): H 8.570 8.570 7.705 0.865 RESID 79 (E): N 121.242 121.242 122.074 -0.832 RESID 79 (E): HA 4.320 4.320 4.083 0.237 RESID 79 (E): CA 58.018 58.018 59.040 -1.022 RESID 79 (E): CB 29.082 29.082 29.701 -0.619 RESID 79 (E): H 8.237 8.237 8.590 -0.353 RESID 80 (K): N 119.708 119.708 118.310 1.398 RESID 80 (K): HA 4.319 4.319 4.217 0.102 RESID 80 (K): CA 57.881 57.881 58.369 -0.488 RESID 80 (K): CB 32.746 32.746 31.955 0.791 RESID 80 (K): H 8.252 8.252 8.370 -0.118 RESID 81 (M): N 119.849 119.849 117.728 2.121 RESID 81 (M): HA 4.367 4.367 4.456 -0.089 RESID 81 (M): CA 57.845 57.845 59.403 -1.558 RESID 81 (M): CB 32.658 32.658 32.203 0.455 RESID 81 (M): H 8.419 8.419 7.628 0.791 RESID 82 (T): N 114.947 114.947 114.037 0.910 RESID 82 (T): HA 4.132 4.132 4.008 0.124 RESID 82 (T): CA 65.377 65.377 66.500 -1.123 RESID 82 (T): CB 69.035 69.035 68.449 0.586 RESID 82 (T): H 8.115 8.115 8.243 -0.128 RESID 83 (E): N 121.416 121.416 118.323 3.093 RESID 83 (E): HA 4.373 4.373 4.416 -0.043 RESID 83 (E): CA 58.064 58.064 57.990 0.074 RESID 83 (E): CB 28.942 28.942 29.553 -0.611 RESID 83 (E): H 8.336 8.336 7.880 0.456 RESID 84 (S): N 115.783 115.783 114.631 1.152 RESID 84 (S): HA 4.278 4.278 4.507 -0.229 RESID 84 (S): CA 61.685 61.685 60.669 1.016 RESID 84 (S): H 8.191 8.191 8.044 0.147 RESID 85 (K): N 121.318 121.318 120.891 0.427 RESID 85 (K): HA 4.085 4.085 4.203 -0.118 RESID 85 (K): CA 59.788 59.788 58.492 1.296 RESID 85 (K): CB 32.430 32.430 32.880 -0.450 RESID 85 (K): H 8.113 8.113 7.813 0.300 RESID 86 (S): N 115.042 115.042 116.256 -1.214 RESID 86 (S): HA 4.389 4.389 4.253 0.136 RESID 86 (S): CA 61.437 61.437 61.008 0.429 RESID 86 (S): CB 63.116 63.116 62.463 0.653 RESID 86 (S): H 8.066 8.066 7.737 0.329 RESID 87 (V): N 122.920 122.920 120.587 2.333 RESID 87 (V): HA 4.380 4.380 3.793 0.587 RESID 87 (V): CA 66.123 66.123 65.330 0.793 RESID 87 (V): CB 31.379 31.379 31.602 -0.223 RESID 87 (V): H 8.103 8.103 7.755 0.348 RESID 88 (L): N 119.501 119.501 118.843 0.658 RESID 88 (L): HA 4.122 4.122 4.121 0.001 RESID 88 (L): CA 57.906 57.906 56.776 1.130 RESID 88 (L): CB 41.944 41.944 41.766 0.178 RESID 88 (L): H 8.146 8.146 7.731 0.415 RESID 89 (K): N 120.285 120.285 119.742 0.543 RESID 89 (K): HA 4.095 4.095 4.060 0.035 RESID 89 (K): CA 59.887 59.887 58.851 1.036 RESID 89 (K): CB 32.226 32.226 32.227 -0.000 RESID 89 (K): H 8.245 8.245 7.495 0.750 RESID 90 (S): N 115.131 115.131 114.195 0.936 RESID 90 (S): HA 4.362 4.362 4.335 0.027 RESID 90 (S): CA 61.815 61.815 59.822 1.994 RESID 90 (S): H 8.037 8.037 7.937 0.100 RESID 91 (L): N 120.855 120.855 120.876 -0.021 RESID 91 (L): HA 4.148 4.148 4.205 -0.057 RESID 91 (L): CA 58.413 58.413 57.290 1.123 RESID 91 (L): CB 42.175 42.175 41.830 0.345 RESID 91 (L): H 8.445 8.445 7.201 1.244 RESID 92 (T): N 112.933 112.933 115.488 -2.555 RESID 92 (T): HA 3.904 3.904 3.883 0.021 RESID 92 (T): CA 67.390 67.390 66.834 0.556 RESID 92 (T): CB 69.367 69.367 68.290 1.077 RESID 92 (T): H 8.383 8.383 7.537 0.846 RESID 93 (E): N 120.387 120.387 120.403 -0.016 RESID 93 (E): CA 59.487 59.487 59.639 -0.152 RESID 93 (E): CB 29.145 29.145 29.442 -0.297 RESID 93 (E): H 7.971 7.971 8.282 -0.311 RESID 94 (K): N 118.470 118.470 117.649 0.821 RESID 94 (K): HA 4.166 4.166 4.240 -0.074 RESID 94 (K): CA 59.046 59.046 57.553 1.493 RESID 94 (K): CB 32.347 32.347 32.558 -0.211 RESID 94 (K): H 7.804 7.804 7.999 -0.195 RESID 95 (L): N 118.397 118.397 119.088 -0.691 RESID 95 (L): HA 4.159 4.159 4.303 -0.144 RESID 95 (L): CA 57.877 57.877 56.704 1.173 RESID 95 (L): CB 41.949 41.949 42.348 -0.399 RESID 95 (L): H 8.256 8.256 7.762 0.494 RESID 96 (K): N 117.747 117.747 119.255 -1.508 RESID 96 (K): HA 3.940 3.940 4.035 -0.095 RESID 96 (K): CA 60.282 60.282 59.394 0.888 RESID 96 (K): CB 32.349 32.349 32.031 0.318 RESID 96 (K): H 8.105 8.105 8.493 -0.388 RESID 97 (K): N 116.451 116.451 119.458 -3.007 RESID 97 (K): HA 4.167 4.167 4.196 -0.029 RESID 97 (K): CA 58.543 58.543 57.534 1.009 RESID 97 (K): CB 32.151 32.151 32.049 0.102 RESID 97 (K): H 7.520 7.520 7.550 -0.030 RESID 98 (I): N 117.587 117.587 122.852 -5.265 RESID 98 (I): HA 3.930 3.930 3.787 0.143 RESID 98 (I): CA 64.299 64.299 63.760 0.540 RESID 98 (I): CB 37.749 37.749 38.050 -0.301 RESID 98 (I): H 7.782 7.782 7.557 0.225 RESID 99 (V): N 116.989 116.989 120.383 -3.394 RESID 99 (V): HA 3.825 3.825 3.678 0.147 RESID 99 (V): CA 65.963 65.963 65.159 0.804 RESID 99 (V): CB 31.482 31.482 31.821 -0.339 RESID 99 (V): H 7.917 7.917 7.542 0.375 RESID 100 (E): N 116.782 116.782 119.526 -2.744 RESID 100 (E): HA 4.213 4.213 4.185 0.028 RESID 100 (E): CA 57.974 57.974 58.189 -0.215 RESID 100 (E): CB 28.923 28.923 30.318 -1.395 RESID 100 (E): H 7.702 7.702 8.278 -0.576 RESID 101 (L): N 118.218 118.218 119.128 -0.910 RESID 101 (L): HA 4.155 4.155 4.379 -0.224 RESID 101 (L): CA 55.736 55.736 56.283 -0.547 RESID 101 (L): CB 43.039 43.039 44.601 -1.562 RESID 101 (L): H 7.751 7.751 7.734 0.017 RESID 102 (I): N 119.412 119.412 116.838 2.574 RESID 102 (I): HA 3.727 3.727 4.507 -0.780 RESID 102 (I): CA 61.809 61.809 58.916 2.893 RESID 102 (I): H 7.559 7.559 8.327 -0.768 RESID 103 (P): HA 4.587 4.587 4.451 0.136 RESID 103 (P): CA 64.289 64.289 64.208 0.081 RESID 103 (P): CB 31.886 31.886 31.727 0.159 RESID 104 (S): N 112.794 112.794 113.183 -0.389 RESID 104 (S): HA 4.571 4.571 4.304 0.267 RESID 104 (S): CA 59.286 59.286 60.092 -0.806 RESID 104 (S): CB 63.849 63.849 62.655 1.194 RESID 104 (S): H 8.100 8.100 8.445 -0.345 RESID 105 (T): N 114.655 114.655 114.269 0.386 RESID 105 (T): HA 4.318 4.318 4.505 -0.187 RESID 105 (T): CA 64.056 64.056 63.347 0.709 RESID 105 (T): CB 69.861 69.861 68.858 1.003 RESID 105 (T): H 8.186 8.186 7.681 0.505 RESID 106 (S): N 116.165 116.165 118.588 -2.423 RESID 106 (S): HA 4.344 4.344 4.241 0.103 RESID 106 (S): CA 60.864 60.864 61.391 -0.527 RESID 106 (S): CB 63.462 63.462 62.761 0.701 RESID 106 (S): H 8.200 8.200 7.823 0.377 RESID 107 (S): N 116.732 116.732 116.797 -0.065 RESID 107 (S): HA 4.413 4.413 4.318 0.095 RESID 107 (S): CA 60.051 60.051 61.068 -1.017 RESID 107 (S): CB 63.921 63.921 63.276 0.645 RESID 107 (S): H 8.114 8.114 8.037 0.077 RESID 108 (A): N 122.523 122.523 122.887 -0.364 RESID 108 (A): HA 4.434 4.434 4.380 0.054 RESID 108 (A): CA 53.482 53.482 53.489 -0.007 RESID 108 (A): CB 19.331 19.331 18.780 0.551 RESID 108 (A): H 8.022 8.022 7.626 0.396 RESID 109 (V): N 117.146 117.146 121.472 -4.326 RESID 109 (V): HA 3.788 3.788 3.779 0.009 RESID 109 (V): CA 66.835 66.835 68.460 -1.625 RESID 109 (V): H 7.829 7.829 8.373 -0.544 RESID 110 (P): HA 4.480 4.480 4.374 0.106 RESID 110 (P): CA 65.445 65.445 65.033 0.412 RESID 110 (P): CB 31.379 31.379 31.171 0.208 RESID 111 (L): N 117.393 117.393 118.740 -1.347 RESID 111 (L): HA 4.213 4.213 4.342 -0.129 RESID 111 (L): CA 57.782 57.782 56.849 0.933 RESID 111 (L): CB 42.448 42.448 42.170 0.278 RESID 111 (L): H 7.538 7.538 7.686 -0.148 RESID 112 (I): N 117.001 117.001 118.712 -1.711 RESID 112 (I): HA 4.001 4.001 4.446 -0.445 RESID 112 (I): CA 64.626 64.626 62.465 2.162 RESID 112 (I): H 8.118 8.118 8.778 -0.660 RESID 113 (G): N 106.840 106.840 109.755 -2.915 RESID 113 (G): CA 47.772 47.772 47.520 0.252 RESID 113 (G): H 8.409 8.409 8.750 -0.341 RESID 114 (K): N 120.736 120.736 121.425 -0.689 RESID 114 (K): HA 4.120 4.120 3.981 0.139 RESID 114 (K): CA 59.138 59.138 58.706 0.432 RESID 114 (K): H 7.847 7.847 7.914 -0.067 RESID 115 (Y): N 117.055 117.055 118.415 -1.360 RESID 115 (Y): HA 4.272 4.272 4.623 -0.351 RESID 115 (Y): CA 60.430 60.430 60.669 -0.239 RESID 115 (Y): H 7.891 7.891 8.157 -0.266 RESID 116 (M): H 8.170 8.170 7.583 0.587 RESID 117 (L): N 117.768 117.768 118.443 -0.675 RESID 117 (L): HA 3.909 3.909 4.040 -0.131 RESID 117 (L): CA 58.594 58.594 57.366 1.228 RESID 117 (L): CB 41.336 41.336 41.842 -0.506 RESID 117 (L): H 7.781 7.781 7.661 0.120 RESID 118 (F): N 118.204 118.204 119.881 -1.677 RESID 118 (F): HA 4.428 4.428 4.155 0.273 RESID 118 (F): CA 60.735 60.735 60.748 -0.013 RESID 118 (F): H 8.024 8.024 7.658 0.366 RESID 119 (T): N 114.941 114.941 114.198 0.743 RESID 119 (T): HA 3.972 3.972 4.069 -0.097 RESID 119 (T): CA 67.518 67.518 66.235 1.283 RESID 119 (T): CB 69.194 69.194 68.256 0.938 RESID 119 (T): H 8.171 8.171 8.128 0.043 RESID 120 (K): N 121.758 121.758 120.759 0.999 RESID 120 (K): HA 3.980 3.980 4.065 -0.085 RESID 120 (K): CA 60.810 60.810 59.044 1.766 RESID 120 (K): CB 32.515 32.515 32.372 0.143 RESID 120 (K): H 8.359 8.359 7.532 0.827 RESID 121 (E): N 117.504 117.504 118.150 -0.646 RESID 121 (E): HA 4.214 4.214 4.237 -0.023 RESID 121 (E): CA 59.240 59.240 58.663 0.577 RESID 121 (E): CB 28.383 28.383 30.026 -1.643 RESID 121 (E): H 8.222 8.222 7.928 0.294 RESID 122 (F): N 121.586 121.586 121.583 0.003 RESID 122 (F): HA 4.294 4.294 4.383 -0.089 RESID 122 (F): CA 61.574 61.574 61.009 0.565 RESID 122 (F): CB 39.359 39.359 39.428 -0.069 RESID 122 (F): H 8.562 8.562 8.027 0.536 RESID 123 (V): N 121.558 121.558 119.796 1.762 RESID 123 (V): HA 3.516 3.516 3.762 -0.246 RESID 123 (V): CA 67.608 67.608 66.319 1.289 RESID 123 (V): CB 31.461 31.461 30.829 0.632 RESID 123 (V): H 8.784 8.784 7.874 0.910 RESID 124 (E): N 118.314 118.314 120.720 -2.406 RESID 124 (E): HA 4.042 4.042 4.048 -0.006 RESID 124 (E): CA 60.207 60.207 59.090 1.117 RESID 124 (E): CB 28.425 28.425 29.056 -0.631 RESID 124 (E): H 8.564 8.564 7.699 0.865 RESID 125 (S): N 114.779 114.779 115.085 -0.306 RESID 125 (S): HA 4.265 4.265 4.117 0.148 RESID 125 (S): CA 62.342 62.342 61.361 0.981 RESID 125 (S): CB 63.162 63.162 62.834 0.328 RESID 125 (S): H 8.348 8.348 7.955 0.393 RESID 126 (S): N 118.464 118.464 117.196 1.268 RESID 126 (S): HA 4.069 4.069 4.319 -0.250 RESID 126 (S): CA 62.846 62.846 62.171 0.675 RESID 126 (S): H 8.144 8.144 7.830 0.314 RESID 127 (I): N 124.705 124.705 122.057 2.648 RESID 127 (I): HA 3.681 3.681 4.099 -0.418 RESID 127 (I): CA 65.641 65.641 63.353 2.288 RESID 127 (I): CB 38.034 38.034 37.979 0.055 RESID 127 (I): H 8.280 8.280 7.465 0.815 RESID 128 (K): N 119.907 119.907 120.789 -0.882 RESID 128 (K): CA 59.885 59.885 59.636 0.249 RESID 128 (K): CB 32.248 32.248 32.235 0.013 RESID 128 (K): H 7.741 7.741 7.958 -0.217 RESID 129 (I): N 118.807 118.807 116.640 2.167 RESID 129 (I): HA 4.107 4.107 3.917 0.190 RESID 129 (I): CA 64.392 64.392 64.855 -0.463 RESID 129 (I): CB 38.050 38.050 38.325 -0.275 RESID 129 (I): H 8.215 8.215 8.202 0.013 RESID 130 (T): N 117.328 117.328 113.574 3.754 RESID 130 (T): HA 3.921 3.921 3.921 -0.000 RESID 130 (T): CA 68.210 68.210 65.356 2.854 RESID 130 (T): H 7.988 7.988 7.700 0.288 RESID 131 (E): N 118.968 118.968 121.971 -3.003 RESID 131 (E): HA 3.978 3.978 4.008 -0.030 RESID 131 (E): CA 59.600 59.600 59.105 0.495 RESID 131 (E): H 8.439 8.439 8.137 0.302 RESID 132 (E): N 118.712 118.712 118.119 0.593 RESID 132 (E): HA 4.226 4.226 4.179 0.047 RESID 132 (E): CA 59.267 59.267 58.194 1.073 RESID 132 (E): CB 28.619 28.619 29.837 -1.218 RESID 132 (E): H 7.987 7.987 7.464 0.523 RESID 133 (V): N 120.060 120.060 119.990 0.070 RESID 133 (V): HA 3.867 3.867 3.841 0.026 RESID 133 (V): CA 66.330 66.330 64.818 1.512 RESID 133 (V): CB 32.156 32.156 32.334 -0.178 RESID 133 (V): H 8.341 8.341 7.819 0.522 RESID 134 (I): N 119.699 119.699 120.491 -0.792 RESID 134 (I): HA 3.860 3.860 3.902 -0.042 RESID 134 (I): CA 65.184 65.184 61.846 3.338 RESID 134 (I): CB 37.902 37.902 37.918 -0.016 RESID 134 (I): H 8.331 8.331 7.665 0.666 RESID 135 (N): N 117.396 117.396 116.300 1.096 RESID 135 (N): HA 4.675 4.675 4.622 0.053 RESID 135 (N): CA 55.505 55.505 55.310 0.195 RESID 135 (N): CB 39.127 39.127 39.072 0.055 RESID 135 (N): H 8.318 8.318 7.860 0.458 RESID 136 (T): N 111.419 111.419 110.657 0.762 RESID 136 (T): HA 4.308 4.308 4.413 -0.105 RESID 136 (T): CA 63.872 63.872 64.345 -0.473 RESID 136 (T): CB 69.779 69.779 69.816 -0.037 RESID 136 (T): H 8.006 8.006 7.445 0.561 RESID 137 (H): N 118.612 118.612 122.437 -3.825 RESID 137 (H): HA 4.703 4.703 4.414 0.289 RESID 137 (H): CA 56.460 56.460 59.156 -2.696 RESID 137 (H): CB 28.712 28.712 30.216 -1.504 RESID 137 (H): H 8.013 8.013 8.164 -0.151 RESID 138 (H): N 118.709 118.709 116.386 2.323 RESID 138 (H): HA 4.826 4.826 4.500 0.327 RESID 138 (H): CA 55.514 55.514 57.668 -2.154 RESID 138 (H): CB 29.246 29.246 30.258 -1.012 RESID 138 (H): H 8.169 8.169 7.667 0.502 RESID 139 (R): N 123.025 123.025 118.776 4.249 RESID 139 (R): HA 4.566 4.566 4.403 0.163 RESID 139 (R): CA 56.394 56.394 56.658 -0.264 RESID 139 (R): CB 31.021 31.021 30.785 0.236 RESID 139 (R): H 8.419 8.419 8.153 0.266 N HA C CA CB H RESID 9 (A): -2.116 -0.103 ----- 0.444 -1.419 0.157 RESID 10 (M): 1.676 0.170 ----- -0.029 -0.790 0.280 RESID 11 (V): 5.704 -0.247 ----- 1.732 0.346 0.136 RESID 12 (I): 0.105 -0.161 ----- 0.803 -1.030 -0.157 RESID 13 (D): -0.042 -0.180 ----- 1.307 -1.672 0.383 RESID 14 (H): -1.881 0.027 ----- 1.215 -1.923 0.581 RESID 15 (I): -0.178 0.140 ----- 0.694 0.038 0.542 RESID 16 (L): -2.538 0.885 ----- 0.291 ----- 0.792 RESID 17 (K): 0.079 0.066 ----- 0.620 0.227 0.144 RESID 18 (C): -0.004 0.094 ----- 0.398 0.256 0.048 RESID 19 (V): -0.991 -0.282 ----- 1.958 0.242 0.979 RESID 20 (F): 0.322 -0.074 ----- 2.557 0.326 0.084 RESID 21 (D): -1.668 -0.039 ----- 0.311 -0.882 0.490 RESID 22 (K): -2.318 0.190 ----- -0.006 0.293 0.302 RESID 23 (I): -0.298 0.131 ----- 0.306 ----- 0.736 RESID 24 (C): 1.142 -0.184 ----- 2.964 0.095 0.192 RESID 25 (K): -1.938 ----- ----- -0.409 -0.007 0.067 RESID 26 (I): 1.207 0.008 ----- 1.626 -0.339 0.254 RESID 27 (G): 0.550 ----- ----- -0.048 ----- 0.499 RESID 28 (T): -4.021 -0.389 ----- -0.788 0.065 0.596 RESID 29 (E): -2.073 ----- ----- -1.741 -0.104 0.329 RESID 30 (S): 0.089 0.299 ----- -0.115 ----- 0.219 RESID 31 (V): 2.200 0.138 ----- -0.543 0.639 0.895 RESID 32 (E): -0.256 0.166 ----- -1.208 -0.792 0.490 RESID 33 (A): 0.428 0.185 ----- 0.235 0.936 0.728 RESID 34 (G): -0.779 ----- ----- 0.625 ----- 0.558 RESID 35 (R): -1.034 -0.057 ----- 2.150 0.905 0.550 RESID 36 (L): -2.184 0.036 ----- 0.243 0.719 -0.557 RESID 37 (I): -1.529 0.198 ----- 0.092 0.370 0.177 RESID 38 (E): 1.504 0.315 ----- -1.294 -0.371 0.537 RESID 39 (L): 1.206 0.210 ----- 0.179 1.363 0.516 RESID 40 (S): 0.823 0.107 ----- -0.422 0.315 0.444 RESID 41 (Q): 2.251 0.145 ----- -0.774 -0.605 0.256 RESID 42 (E): 4.560 0.023 ----- -0.028 -1.955 -0.356 RESID 43 (G): -0.799 ----- ----- -0.462 ----- 0.439 RESID 44 (G): 0.380 ----- ----- 1.395 ----- 0.270 RESID 48 (G): ----- ----- ----- 1.762 ----- ----- RESID 49 (P): ----- 0.013 ----- 1.081 0.442 ----- RESID 50 (L): -1.061 -0.182 ----- 1.734 1.574 0.223 RESID 51 (Y): -3.685 0.014 ----- -0.107 0.453 0.047 RESID 52 (F): -0.883 0.629 ----- 0.199 0.649 -0.113 RESID 53 (V): -0.924 0.231 ----- 0.991 -0.123 0.723 RESID 54 (V): -3.862 -0.026 ----- 0.138 0.594 -0.178 RESID 55 (N): -1.800 0.043 ----- -0.034 1.212 -0.434 RESID 56 (V): -1.742 0.173 ----- 1.079 -0.609 0.414 RESID 57 (I): -2.066 0.032 ----- 0.743 0.615 -0.040 RESID 58 (E): -2.599 0.062 ----- -1.646 ----- 0.417 RESID 59 (P): ----- 0.122 ----- 0.309 0.146 ----- RESID 60 (C): -2.555 0.140 ----- -1.497 -0.528 0.167 RESID 61 (K): 0.520 0.335 ----- -1.086 0.316 0.007 RESID 62 (K): 1.017 ----- ----- -1.414 -0.184 0.168 RESID 63 (F): 1.299 -0.153 ----- 0.888 -0.119 0.525 RESID 64 (S): -1.546 0.361 ----- -0.053 -0.067 0.246 RESID 65 (E): 0.071 0.113 ----- -0.400 -0.638 0.339 RESID 66 (L): -0.593 0.165 ----- -0.095 0.897 0.898 RESID 67 (T): -4.034 0.038 ----- -0.862 1.435 0.401 RESID 68 (G): 0.421 ----- ----- 0.807 ----- 0.342 RESID 69 (L): -0.940 -0.228 ----- 0.816 -0.195 0.247 RESID 70 (V): -2.205 0.120 ----- -1.337 -0.051 0.086 RESID 71 (F): 2.039 0.062 ----- -1.046 -0.211 -0.360 RESID 72 (Y): 0.159 -0.043 ----- -1.065 -1.453 0.123 RESID 73 (L): -1.251 -0.204 ----- 2.478 -0.667 -0.252 RESID 74 (P): ----- 0.045 ----- 0.442 -0.450 ----- RESID 75 (T): 0.204 -0.064 ----- 0.496 ----- 0.015 RESID 76 (D): 1.504 0.177 ----- 0.895 -2.074 0.809 RESID 77 (S): 1.366 0.146 ----- 1.020 0.204 -0.180 RESID 78 (G): 3.871 ----- ----- 1.439 ----- 0.865 RESID 79 (E): -0.832 0.237 ----- -1.022 -0.619 -0.353 RESID 80 (K): 1.398 0.102 ----- -0.488 0.791 -0.118 RESID 81 (M): 2.121 -0.089 ----- -1.558 0.455 0.791 RESID 82 (T): 0.910 0.124 ----- -1.123 0.586 -0.128 RESID 83 (E): 3.093 -0.043 ----- 0.074 -0.611 0.456 RESID 84 (S): 1.152 -0.229 ----- 1.016 ----- 0.147 RESID 85 (K): 0.427 -0.118 ----- 1.296 -0.450 0.300 RESID 86 (S): -1.214 0.136 ----- 0.429 0.653 0.329 RESID 87 (V): 2.333 0.587 ----- 0.793 -0.223 0.348 RESID 88 (L): 0.658 0.001 ----- 1.130 0.178 0.415 RESID 89 (K): 0.543 0.035 ----- 1.036 -0.000 0.750 RESID 90 (S): 0.936 0.027 ----- 1.994 ----- 0.100 RESID 91 (L): -0.021 -0.057 ----- 1.123 0.345 1.244 RESID 92 (T): -2.555 0.021 ----- 0.556 1.077 0.846 RESID 93 (E): -0.016 ----- ----- -0.152 -0.297 -0.311 RESID 94 (K): 0.821 -0.074 ----- 1.493 -0.211 -0.195 RESID 95 (L): -0.691 -0.144 ----- 1.173 -0.399 0.494 RESID 96 (K): -1.508 -0.095 ----- 0.888 0.318 -0.388 RESID 97 (K): -3.007 -0.029 ----- 1.009 0.102 -0.030 RESID 98 (I): -5.265 0.143 ----- 0.540 -0.301 0.225 RESID 99 (V): -3.394 0.147 ----- 0.804 -0.339 0.375 RESID 100 (E): -2.744 0.028 ----- -0.215 -1.395 -0.576 RESID 101 (L): -0.910 -0.224 ----- -0.547 -1.562 0.017 RESID 102 (I): 2.574 -0.780 ----- 2.893 ----- -0.768 RESID 103 (P): ----- 0.136 ----- 0.081 0.159 ----- RESID 104 (S): -0.389 0.267 ----- -0.806 1.194 -0.345 RESID 105 (T): 0.386 -0.187 ----- 0.709 1.003 0.505 RESID 106 (S): -2.423 0.103 ----- -0.527 0.701 0.377 RESID 107 (S): -0.065 0.095 ----- -1.017 0.645 0.077 RESID 108 (A): -0.364 0.054 ----- -0.007 0.551 0.396 RESID 109 (V): -4.326 0.009 ----- -1.625 ----- -0.544 RESID 110 (P): ----- 0.106 ----- 0.412 0.208 ----- RESID 111 (L): -1.347 -0.129 ----- 0.933 0.278 -0.148 RESID 112 (I): -1.711 -0.445 ----- 2.162 ----- -0.660 RESID 113 (G): -2.915 ----- ----- 0.252 ----- -0.341 RESID 114 (K): -0.689 0.139 ----- 0.432 ----- -0.067 RESID 115 (Y): -1.360 -0.351 ----- -0.239 ----- -0.266 RESID 116 (M): ----- ----- ----- ----- ----- 0.587 RESID 117 (L): -0.675 -0.131 ----- 1.228 -0.506 0.120 RESID 118 (F): -1.677 0.273 ----- -0.013 ----- 0.366 RESID 119 (T): 0.743 -0.097 ----- 1.283 0.938 0.043 RESID 120 (K): 0.999 -0.085 ----- 1.766 0.143 0.827 RESID 121 (E): -0.646 -0.023 ----- 0.577 -1.643 0.294 RESID 122 (F): 0.003 -0.089 ----- 0.565 -0.069 0.536 RESID 123 (V): 1.762 -0.246 ----- 1.289 0.632 0.910 RESID 124 (E): -2.406 -0.006 ----- 1.117 -0.631 0.865 RESID 125 (S): -0.306 0.148 ----- 0.981 0.328 0.393 RESID 126 (S): 1.268 -0.250 ----- 0.675 ----- 0.314 RESID 127 (I): 2.648 -0.418 ----- 2.288 0.055 0.815 RESID 128 (K): -0.882 ----- ----- 0.249 0.013 -0.217 RESID 129 (I): 2.167 0.190 ----- -0.463 -0.275 0.013 RESID 130 (T): 3.754 -0.000 ----- 2.854 ----- 0.288 RESID 131 (E): -3.003 -0.030 ----- 0.495 ----- 0.302 RESID 132 (E): 0.593 0.047 ----- 1.073 -1.218 0.523 RESID 133 (V): 0.070 0.026 ----- 1.512 -0.178 0.522 RESID 134 (I): -0.792 -0.042 ----- 3.338 -0.016 0.666 RESID 135 (N): 1.096 0.053 ----- 0.195 0.055 0.458 RESID 136 (T): 0.762 -0.105 ----- -0.473 -0.037 0.561 RESID 137 (H): -3.825 0.289 ----- -2.696 -1.504 -0.151 RESID 138 (H): 2.323 0.327 ----- -2.154 -1.012 0.502 RESID 139 (R): 4.249 0.163 ----- -0.264 0.236 0.266 DATA CS_STAT_INFO N RMS: 1.977 ppm Count: 121 Average Difference: 0.280 +/- 1.965 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 131 Average Difference: -0.037 +/- 0.220 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: 1.172 ppm Count: 128 Average Difference: -0.391 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 0.763 ppm Count: 104 Average Difference: 0.052 +/- 0.764 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 123 Average Difference: -0.254 +/- 0.388 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.367 0.371 RESID 8 (H): CA 55.776 55.776 57.046 -1.270 RESID 8 (H): CB 29.344 29.344 29.395 -0.051 RESID 8 (H): H 8.686 8.686 8.235 0.451 RESID 9 (A): N 124.079 124.079 125.474 -1.395 RESID 9 (A): HA 4.387 4.387 4.464 -0.077 RESID 9 (A): CA 53.287 53.287 52.967 0.320 RESID 9 (A): CB 19.175 19.175 20.267 -1.092 RESID 9 (A): H 8.457 8.457 8.327 0.130 RESID 10 (M): N 120.430 120.430 119.866 0.564 RESID 10 (M): HA 4.390 4.390 4.324 0.066 RESID 10 (M): CA 57.753 57.753 59.170 -1.417 RESID 10 (M): CB 32.355 32.355 33.789 -1.434 RESID 10 (M): H 8.545 8.545 8.151 0.394 RESID 11 (V): N 119.159 119.159 114.677 4.482 RESID 11 (V): HA 4.016 4.016 4.072 -0.056 RESID 11 (V): CA 65.271 65.271 64.380 0.891 RESID 11 (V): CB 31.611 31.611 31.100 0.511 RESID 11 (V): H 8.339 8.339 8.245 0.094 RESID 12 (I): N 119.461 119.461 119.403 0.058 RESID 12 (I): HA 3.953 3.953 4.025 -0.072 RESID 12 (I): CA 64.334 64.334 63.403 0.931 RESID 12 (I): CB 37.496 37.496 38.385 -0.889 RESID 12 (I): H 7.705 7.705 7.909 -0.204 RESID 13 (D): N 119.460 119.460 118.755 0.705 RESID 13 (D): HA 4.384 4.384 4.575 -0.192 RESID 13 (D): CA 57.524 57.524 56.229 1.295 RESID 13 (D): CB 39.412 39.412 41.287 -1.875 RESID 13 (D): H 8.172 8.172 7.818 0.354 RESID 14 (H): N 116.421 116.421 118.534 -2.113 RESID 14 (H): HA 4.540 4.540 4.462 0.078 RESID 14 (H): CA 58.748 58.748 58.985 -0.237 RESID 14 (H): CB 28.652 28.652 30.206 -1.554 RESID 14 (H): H 8.138 8.138 7.620 0.518 RESID 15 (I): N 119.970 119.970 119.641 0.329 RESID 15 (I): HA 3.808 3.808 3.805 0.003 RESID 15 (I): CA 65.404 65.404 64.532 0.871 RESID 15 (I): CB 37.787 37.787 37.713 0.074 RESID 15 (I): H 8.224 8.224 7.544 0.680 RESID 16 (L): N 118.635 118.635 121.334 -2.699 RESID 16 (L): HA 3.992 3.992 3.337 0.655 RESID 16 (L): CA 58.786 58.786 58.527 0.259 RESID 16 (L): H 8.480 8.480 7.898 0.582 RESID 17 (K): N 118.257 118.257 118.298 -0.041 RESID 17 (K): HA 4.094 4.094 4.113 -0.019 RESID 17 (K): CA 59.882 59.882 59.013 0.869 RESID 17 (K): CB 32.216 32.216 31.730 0.486 RESID 17 (K): H 8.098 8.098 7.902 0.196 RESID 18 (C): N 117.220 117.220 117.583 -0.363 RESID 18 (C): HA 4.329 4.329 4.291 0.038 RESID 18 (C): CA 63.218 63.218 63.008 0.210 RESID 18 (C): CB 26.822 26.822 27.883 -1.061 RESID 18 (C): H 7.899 7.899 7.931 -0.032 RESID 19 (V): N 118.929 118.929 119.741 -0.812 RESID 19 (V): HA 3.725 3.725 4.048 -0.323 RESID 19 (V): CA 67.080 67.080 64.298 2.782 RESID 19 (V): CB 32.057 32.057 31.727 0.330 RESID 19 (V): H 8.352 8.352 7.453 0.899 RESID 20 (F): N 120.244 120.244 120.018 0.226 RESID 20 (F): HA 4.274 4.274 4.413 -0.139 RESID 20 (F): CA 61.626 61.626 59.791 1.835 RESID 20 (F): CB 39.080 39.080 38.994 0.086 RESID 20 (F): H 8.791 8.791 8.895 -0.104 RESID 21 (D): N 118.761 118.761 120.614 -1.853 RESID 21 (D): HA 4.363 4.363 4.359 0.004 RESID 21 (D): CA 57.517 57.517 57.614 -0.097 RESID 21 (D): CB 40.068 40.068 40.917 -0.849 RESID 21 (D): H 8.705 8.705 7.943 0.762 RESID 22 (K): N 118.200 118.200 119.975 -1.775 RESID 22 (K): HA 4.194 4.194 3.990 0.204 RESID 22 (K): CA 58.593 58.593 59.275 -0.682 RESID 22 (K): CB 32.299 32.299 32.412 -0.113 RESID 22 (K): H 7.810 7.810 7.533 0.277 RESID 23 (I): N 118.534 118.534 119.007 -0.473 RESID 23 (I): HA 3.781 3.781 3.703 0.078 RESID 23 (I): CA 65.096 65.096 64.814 0.282 RESID 23 (I): H 8.351 8.351 7.664 0.687 RESID 24 (C): N 117.155 117.155 116.059 1.096 RESID 24 (C): HA 4.049 4.049 4.267 -0.218 RESID 24 (C): CA 63.499 63.499 60.815 2.684 RESID 24 (C): CB 26.626 26.626 26.639 -0.013 RESID 24 (C): H 8.203 8.203 7.894 0.309 RESID 25 (K): N 119.995 119.995 122.092 -2.097 RESID 25 (K): CA 58.762 58.762 59.545 -0.783 RESID 25 (K): CB 32.385 32.385 32.487 -0.102 RESID 25 (K): H 7.760 7.760 7.349 0.411 RESID 26 (I): N 119.168 119.168 113.967 5.201 RESID 26 (I): HA 3.974 3.974 4.223 -0.249 RESID 26 (I): CA 64.106 64.106 63.320 0.786 RESID 26 (I): CB 37.556 37.556 37.855 -0.299 RESID 26 (I): H 8.055 8.055 7.888 0.167 RESID 27 (G): N 108.257 108.257 108.800 -0.543 RESID 27 (G): CA 46.989 46.989 47.190 -0.201 RESID 27 (G): H 8.568 8.568 8.055 0.513 RESID 28 (T): N 112.727 112.727 113.960 -1.233 RESID 28 (T): HA 3.912 3.912 4.347 -0.435 RESID 28 (T): CA 64.717 64.717 63.824 0.893 RESID 28 (T): CB 69.375 69.375 69.130 0.245 RESID 28 (T): H 8.059 8.059 7.457 0.602 RESID 29 (E): N 120.068 120.068 122.156 -2.088 RESID 29 (E): CA 57.604 57.604 58.912 -1.308 RESID 29 (E): CB 29.093 29.093 28.700 0.393 RESID 29 (E): H 8.113 8.113 7.687 0.426 RESID 30 (S): N 114.882 114.882 114.405 0.477 RESID 30 (S): HA 4.374 4.374 4.175 0.199 RESID 30 (S): CA 60.353 60.353 59.686 0.667 RESID 30 (S): H 8.060 8.060 7.701 0.359 RESID 31 (V): N 122.098 122.098 120.509 1.589 RESID 31 (V): HA 4.017 4.017 3.658 0.359 RESID 31 (V): CA 64.627 64.627 65.421 -0.794 RESID 31 (V): CB 31.985 31.985 31.636 0.350 RESID 31 (V): H 8.127 8.127 7.430 0.697 RESID 32 (E): N 120.280 120.280 120.056 0.224 RESID 32 (E): HA 4.318 4.318 4.105 0.213 RESID 32 (E): CA 57.887 57.887 59.060 -1.173 RESID 32 (E): CB 28.653 28.653 29.361 -0.709 RESID 32 (E): H 8.243 8.243 7.444 0.799 RESID 33 (A): N 121.715 121.715 121.241 0.474 RESID 33 (A): HA 4.189 4.189 3.978 0.211 RESID 33 (A): CA 54.724 54.724 54.263 0.461 RESID 33 (A): CB 18.728 18.728 17.995 0.733 RESID 33 (A): H 8.218 8.218 7.515 0.703 RESID 34 (G): N 104.656 104.656 105.628 -0.972 RESID 34 (G): CA 47.074 47.074 46.401 0.673 RESID 34 (G): H 8.308 8.308 7.883 0.425 RESID 35 (R): N 119.958 119.958 121.693 -1.735 RESID 35 (R): HA 4.276 4.276 4.332 -0.056 RESID 35 (R): CA 58.025 58.025 56.184 1.841 RESID 35 (R): CB 30.289 30.289 29.833 0.456 RESID 35 (R): H 7.975 7.975 7.445 0.530 RESID 36 (L): N 118.931 118.931 121.187 -2.256 RESID 36 (L): HA 4.224 4.224 4.106 0.118 RESID 36 (L): CA 57.803 57.803 58.059 -0.256 RESID 36 (L): CB 42.193 42.193 41.858 0.335 RESID 36 (L): H 7.958 7.958 8.629 -0.671 RESID 37 (I): N 118.087 118.087 118.754 -0.667 RESID 37 (I): HA 3.931 3.931 3.745 0.186 RESID 37 (I): CA 63.859 63.859 63.918 -0.059 RESID 37 (I): CB 38.039 38.039 37.711 0.328 RESID 37 (I): H 7.904 7.904 7.585 0.319 RESID 38 (E): N 120.989 120.989 120.003 0.986 RESID 38 (E): HA 4.231 4.231 3.928 0.303 RESID 38 (E): CA 58.445 58.445 59.761 -1.316 RESID 38 (E): CB 29.011 29.011 29.492 -0.482 RESID 38 (E): H 8.041 8.041 7.503 0.538 RESID 39 (L): N 120.111 120.111 119.409 0.702 RESID 39 (L): HA 4.271 4.271 4.121 0.150 RESID 39 (L): CA 57.411 57.411 57.501 -0.090 RESID 39 (L): CB 42.295 42.295 40.948 1.347 RESID 39 (L): H 8.173 8.173 7.795 0.378 RESID 40 (S): N 113.806 113.806 112.261 1.545 RESID 40 (S): HA 4.312 4.312 4.204 0.108 RESID 40 (S): CA 60.406 60.406 60.802 -0.396 RESID 40 (S): CB 63.646 63.646 63.162 0.484 RESID 40 (S): H 8.031 8.031 7.574 0.457 RESID 41 (Q): N 120.139 120.139 117.905 2.234 RESID 41 (Q): HA 4.396 4.396 4.231 0.165 RESID 41 (Q): CA 56.601 56.601 57.655 -1.054 RESID 41 (Q): CB 29.385 29.385 29.762 -0.377 RESID 41 (Q): H 7.956 7.956 7.803 0.153 RESID 42 (E): N 119.728 119.728 116.115 3.613 RESID 42 (E): HA 4.373 4.373 4.322 0.051 RESID 42 (E): CA 57.089 57.089 56.927 0.162 RESID 42 (E): CB 29.355 29.355 30.978 -1.623 RESID 42 (E): H 8.114 8.114 8.540 -0.426 RESID 43 (G): N 108.655 108.655 109.455 -0.800 RESID 43 (G): CA 45.623 45.623 46.167 -0.544 RESID 43 (G): H 8.325 8.325 8.094 0.231 RESID 44 (G): N 107.872 107.872 106.576 1.296 RESID 44 (G): CA 45.487 45.487 44.185 1.302 RESID 44 (G): H 8.105 8.105 7.754 0.351 RESID 48 (G): CA 45.395 45.395 43.969 1.426 RESID 49 (P): HA 4.469 4.469 4.447 0.022 RESID 49 (P): CA 65.430 65.430 64.301 1.129 RESID 49 (P): CB 32.321 32.321 31.871 0.450 RESID 50 (L): N 116.864 116.864 118.153 -1.289 RESID 50 (L): HA 4.202 4.202 4.212 -0.010 RESID 50 (L): CA 57.549 57.549 57.324 0.225 RESID 50 (L): CB 41.699 41.699 41.505 0.195 RESID 50 (L): H 8.336 8.336 8.013 0.323 RESID 51 (Y): N 118.433 118.433 121.017 -2.584 RESID 51 (Y): HA 4.165 4.165 4.192 -0.027 RESID 51 (Y): CA 61.034 61.034 60.503 0.531 RESID 51 (Y): CB 38.484 38.484 38.301 0.183 RESID 51 (Y): H 7.765 7.765 7.817 -0.052 RESID 52 (F): N 117.945 117.945 119.938 -1.993 RESID 52 (F): HA 4.260 4.260 3.578 0.682 RESID 52 (F): CA 61.251 61.251 61.368 -0.117 RESID 52 (F): CB 39.319 39.319 38.855 0.464 RESID 52 (F): H 7.873 7.873 7.772 0.101 RESID 53 (V): N 117.468 117.468 118.231 -0.763 RESID 53 (V): HA 3.652 3.652 3.532 0.120 RESID 53 (V): CA 66.298 66.298 65.463 0.835 RESID 53 (V): CB 31.810 31.810 32.260 -0.450 RESID 53 (V): H 7.864 7.864 7.492 0.372 RESID 54 (V): N 116.929 116.929 120.230 -3.301 RESID 54 (V): HA 3.702 3.702 3.780 -0.078 RESID 54 (V): CA 66.067 66.067 65.737 0.330 RESID 54 (V): CB 31.801 31.801 31.475 0.326 RESID 54 (V): H 7.958 7.958 7.833 0.125 RESID 55 (N): N 115.543 115.543 117.291 -1.748 RESID 55 (N): HA 4.630 4.630 4.615 0.015 RESID 55 (N): CA 55.460 55.460 55.301 0.159 RESID 55 (N): CB 39.929 39.929 38.754 1.175 RESID 55 (N): H 7.823 7.823 8.120 -0.297 RESID 56 (V): N 116.125 116.125 118.690 -2.565 RESID 56 (V): HA 4.097 4.097 3.690 0.407 RESID 56 (V): CA 64.139 64.139 65.045 -0.906 RESID 56 (V): CB 32.003 32.003 31.877 0.126 RESID 56 (V): H 7.664 7.664 7.154 0.510 RESID 57 (I): N 116.872 116.872 118.420 -1.548 RESID 57 (I): HA 4.009 4.009 3.697 0.312 RESID 57 (I): CA 63.550 63.550 62.572 0.978 RESID 57 (I): CB 37.763 37.763 36.668 1.095 RESID 57 (I): H 7.587 7.587 7.949 -0.362 RESID 58 (E): N 118.190 118.190 120.490 -2.300 RESID 58 (E): HA 4.199 4.199 4.150 0.049 RESID 58 (E): CA 60.305 60.305 61.688 -1.383 RESID 58 (E): H 8.114 8.114 7.802 0.312 RESID 59 (P): HA 4.509 4.509 4.364 0.145 RESID 59 (P): CA 65.562 65.562 64.885 0.677 RESID 59 (P): CB 31.466 31.466 31.297 0.169 RESID 60 (C): N 115.035 115.035 118.070 -3.035 RESID 60 (C): HA 4.268 4.268 4.127 0.141 RESID 60 (C): CA 62.113 62.113 63.376 -1.263 RESID 60 (C): CB 26.990 26.990 27.746 -0.756 RESID 60 (C): H 7.913 7.913 7.595 0.318 RESID 61 (K): N 121.184 121.184 120.382 0.802 RESID 61 (K): HA 4.272 4.272 4.075 0.197 RESID 61 (K): CA 59.089 59.089 59.301 -0.212 RESID 61 (K): CB 32.428 32.428 31.886 0.542 RESID 61 (K): H 8.197 8.197 7.939 0.258 RESID 62 (K): N 118.253 118.253 118.208 0.045 RESID 62 (K): CA 57.844 57.844 59.163 -1.319 RESID 62 (K): CB 32.090 32.090 32.206 -0.116 RESID 62 (K): H 7.982 7.982 7.828 0.154 RESID 63 (F): N 118.763 118.763 118.060 0.703 RESID 63 (F): HA 4.255 4.255 4.419 -0.164 RESID 63 (F): CA 60.534 60.534 59.765 0.769 RESID 63 (F): CB 39.150 39.150 39.334 -0.184 RESID 63 (F): H 8.155 8.155 7.622 0.533 RESID 64 (S): N 114.881 114.881 116.545 -1.664 RESID 64 (S): HA 4.268 4.268 3.897 0.371 RESID 64 (S): CA 61.588 61.588 61.277 0.311 RESID 64 (S): CB 63.175 63.175 62.538 0.637 RESID 64 (S): H 8.218 8.218 7.984 0.234 RESID 65 (E): N 120.937 120.937 119.073 1.864 RESID 65 (E): HA 4.284 4.284 4.221 0.063 RESID 65 (E): CA 58.211 58.211 58.059 0.151 RESID 65 (E): CB 28.962 28.962 29.735 -0.773 RESID 65 (E): H 8.067 8.067 7.736 0.331 RESID 66 (L): N 118.904 118.904 120.847 -1.943 RESID 66 (L): HA 4.263 4.263 4.045 0.218 RESID 66 (L): CA 57.222 57.222 57.138 0.084 RESID 66 (L): CB 42.325 42.325 41.712 0.613 RESID 66 (L): H 8.003 8.003 7.527 0.476 RESID 67 (T): N 108.190 108.190 112.607 -4.417 RESID 67 (T): HA 4.043 4.043 3.915 0.128 RESID 67 (T): CA 64.579 64.579 65.622 -1.043 RESID 67 (T): CB 69.410 69.410 68.181 1.229 RESID 67 (T): H 7.783 7.783 7.437 0.346 RESID 68 (G): N 108.141 108.141 107.531 0.610 RESID 68 (G): CA 46.244 46.244 45.344 0.900 RESID 68 (G): H 7.964 7.964 7.471 0.493 RESID 69 (L): N 120.124 120.124 121.254 -1.130 RESID 69 (L): HA 4.352 4.352 4.669 -0.317 RESID 69 (L): CA 56.486 56.486 55.811 0.675 RESID 69 (L): CB 42.374 42.374 42.742 -0.368 RESID 69 (L): H 7.749 7.749 7.484 0.265 RESID 70 (V): N 115.546 115.546 118.202 -2.656 RESID 70 (V): HA 3.935 3.935 3.921 0.013 RESID 70 (V): CA 63.630 63.630 64.643 -1.013 RESID 70 (V): CB 32.264 32.264 32.207 0.057 RESID 70 (V): H 7.607 7.607 7.555 0.052 RESID 71 (F): N 119.035 119.035 116.222 2.813 RESID 71 (F): HA 4.558 4.558 4.525 0.033 RESID 71 (F): CA 58.547 58.547 59.130 -0.583 RESID 71 (F): CB 39.300 39.300 39.900 -0.600 RESID 71 (F): H 7.618 7.618 7.879 -0.261 RESID 72 (Y): N 118.365 118.365 118.132 0.233 RESID 72 (Y): HA 4.579 4.579 4.622 -0.043 RESID 72 (Y): CA 58.097 58.097 58.882 -0.785 RESID 72 (Y): CB 39.244 39.244 41.437 -2.192 RESID 72 (Y): H 7.740 7.740 7.652 0.088 RESID 73 (L): N 121.184 121.184 120.193 0.991 RESID 73 (L): HA 4.575 4.575 4.703 -0.128 RESID 73 (L): CA 53.549 53.549 52.183 1.366 RESID 73 (L): CB 42.081 42.081 43.627 -1.546 RESID 73 (L): H 7.713 7.713 7.651 0.062 RESID 74 (P): HA 4.638 4.638 4.694 -0.056 RESID 74 (P): CA 63.204 63.204 62.310 0.894 RESID 74 (P): CB 31.681 31.681 32.341 -0.660 RESID 75 (T): N 113.231 113.231 115.793 -2.562 RESID 75 (T): HA 4.339 4.339 4.086 0.253 RESID 75 (T): CA 62.684 62.684 64.989 -2.305 RESID 75 (T): H 8.217 8.217 8.481 -0.264 RESID 76 (D): N 120.892 120.892 115.295 5.597 RESID 76 (D): HA 4.790 4.790 4.579 0.211 RESID 76 (D): CA 54.239 54.239 53.453 0.786 RESID 76 (D): CB 40.315 40.315 41.711 -1.396 RESID 76 (D): H 8.406 8.406 7.400 1.006 RESID 77 (S): N 115.861 115.861 114.458 1.403 RESID 77 (S): HA 4.345 4.345 4.239 0.106 RESID 77 (S): CA 60.528 60.528 59.962 0.566 RESID 77 (S): CB 63.812 63.812 63.524 0.288 RESID 77 (S): H 8.238 8.238 8.460 -0.222 RESID 78 (G): N 110.440 110.440 106.434 4.006 RESID 78 (G): CA 46.653 46.653 45.216 1.437 RESID 78 (G): H 8.570 8.570 7.747 0.823 RESID 79 (E): N 121.242 121.242 121.346 -0.104 RESID 79 (E): HA 4.320 4.320 4.313 0.007 RESID 79 (E): CA 58.018 58.018 58.794 -0.776 RESID 79 (E): CB 29.082 29.082 29.718 -0.636 RESID 79 (E): H 8.237 8.237 8.378 -0.141 RESID 80 (K): N 119.708 119.708 118.599 1.109 RESID 80 (K): HA 4.319 4.319 4.191 0.128 RESID 80 (K): CA 57.881 57.881 58.420 -0.539 RESID 80 (K): CB 32.746 32.746 32.173 0.573 RESID 80 (K): H 8.252 8.252 8.330 -0.078 RESID 81 (M): N 119.849 119.849 117.071 2.778 RESID 81 (M): HA 4.367 4.367 4.365 0.002 RESID 81 (M): CA 57.845 57.845 59.581 -1.736 RESID 81 (M): CB 32.658 32.658 32.036 0.622 RESID 81 (M): H 8.419 8.419 8.017 0.402 RESID 82 (T): N 114.947 114.947 114.113 0.834 RESID 82 (T): HA 4.132 4.132 3.958 0.174 RESID 82 (T): CA 65.377 65.377 66.983 -1.606 RESID 82 (T): CB 69.035 69.035 68.615 0.420 RESID 82 (T): H 8.115 8.115 7.778 0.337 RESID 83 (E): N 121.416 121.416 118.580 2.836 RESID 83 (E): HA 4.373 4.373 4.323 0.050 RESID 83 (E): CA 58.064 58.064 58.491 -0.427 RESID 83 (E): CB 28.942 28.942 29.483 -0.541 RESID 83 (E): H 8.336 8.336 7.911 0.425 RESID 84 (S): N 115.783 115.783 114.269 1.514 RESID 84 (S): HA 4.278 4.278 4.538 -0.260 RESID 84 (S): CA 61.685 61.685 60.661 1.024 RESID 84 (S): H 8.191 8.191 8.002 0.189 RESID 85 (K): N 121.318 121.318 121.184 0.134 RESID 85 (K): HA 4.085 4.085 4.219 -0.134 RESID 85 (K): CA 59.788 59.788 58.623 1.165 RESID 85 (K): CB 32.430 32.430 32.943 -0.513 RESID 85 (K): H 8.113 8.113 8.381 -0.268 RESID 86 (S): N 115.042 115.042 116.582 -1.540 RESID 86 (S): HA 4.389 4.389 4.213 0.176 RESID 86 (S): CA 61.437 61.437 61.532 -0.095 RESID 86 (S): CB 63.116 63.116 62.780 0.336 RESID 86 (S): H 8.066 8.066 7.769 0.297 RESID 87 (V): N 122.920 122.920 120.789 2.131 RESID 87 (V): HA 4.380 4.380 3.803 0.577 RESID 87 (V): CA 66.123 66.123 65.649 0.474 RESID 87 (V): CB 31.379 31.379 31.678 -0.299 RESID 87 (V): H 8.103 8.103 7.833 0.270 RESID 88 (L): N 119.501 119.501 118.669 0.832 RESID 88 (L): HA 4.122 4.122 4.022 0.100 RESID 88 (L): CA 57.906 57.906 57.227 0.679 RESID 88 (L): CB 41.944 41.944 41.555 0.389 RESID 88 (L): H 8.146 8.146 7.662 0.484 RESID 89 (K): N 120.285 120.285 119.143 1.142 RESID 89 (K): HA 4.095 4.095 4.071 0.024 RESID 89 (K): CA 59.887 59.887 59.406 0.481 RESID 89 (K): CB 32.226 32.226 32.584 -0.358 RESID 89 (K): H 8.245 8.245 7.584 0.661 RESID 90 (S): N 115.131 115.131 114.609 0.522 RESID 90 (S): HA 4.362 4.362 4.332 0.030 RESID 90 (S): CA 61.815 61.815 60.398 1.417 RESID 90 (S): H 8.037 8.037 8.173 -0.136 RESID 91 (L): N 120.855 120.855 121.238 -0.383 RESID 91 (L): HA 4.148 4.148 4.298 -0.150 RESID 91 (L): CA 58.413 58.413 57.401 1.012 RESID 91 (L): CB 42.175 42.175 41.705 0.470 RESID 91 (L): H 8.445 8.445 7.109 1.336 RESID 92 (T): N 112.933 112.933 115.607 -2.674 RESID 92 (T): HA 3.904 3.904 3.921 -0.017 RESID 92 (T): CA 67.390 67.390 66.520 0.870 RESID 92 (T): CB 69.367 69.367 68.083 1.284 RESID 92 (T): H 8.383 8.383 7.596 0.787 RESID 93 (E): N 120.387 120.387 120.247 0.140 RESID 93 (E): CA 59.487 59.487 59.720 -0.233 RESID 93 (E): CB 29.145 29.145 29.406 -0.261 RESID 93 (E): H 7.971 7.971 8.181 -0.210 RESID 94 (K): N 118.470 118.470 117.628 0.842 RESID 94 (K): HA 4.166 4.166 4.221 -0.055 RESID 94 (K): CA 59.046 59.046 57.486 1.560 RESID 94 (K): CB 32.347 32.347 32.479 -0.132 RESID 94 (K): H 7.804 7.804 7.994 -0.190 RESID 95 (L): N 118.397 118.397 121.316 -2.919 RESID 95 (L): HA 4.159 4.159 4.421 -0.262 RESID 95 (L): CA 57.877 57.877 57.179 0.698 RESID 95 (L): CB 41.949 41.949 42.296 -0.347 RESID 95 (L): H 8.256 8.256 7.687 0.569 RESID 96 (K): N 117.747 117.747 118.916 -1.169 RESID 96 (K): HA 3.940 3.940 4.006 -0.066 RESID 96 (K): CA 60.282 60.282 59.731 0.551 RESID 96 (K): CB 32.349 32.349 32.049 0.300 RESID 96 (K): H 8.105 8.105 8.701 -0.596 RESID 97 (K): N 116.451 116.451 119.711 -3.260 RESID 97 (K): HA 4.167 4.167 4.192 -0.025 RESID 97 (K): CA 58.543 58.543 57.514 1.029 RESID 97 (K): CB 32.151 32.151 32.138 0.013 RESID 97 (K): H 7.520 7.520 7.586 -0.066 RESID 98 (I): N 117.587 117.587 122.519 -4.932 RESID 98 (I): HA 3.930 3.930 3.808 0.122 RESID 98 (I): CA 64.299 64.299 63.886 0.413 RESID 98 (I): CB 37.749 37.749 37.993 -0.244 RESID 98 (I): H 7.782 7.782 8.151 -0.369 RESID 99 (V): N 116.989 116.989 120.259 -3.270 RESID 99 (V): HA 3.825 3.825 3.728 0.097 RESID 99 (V): CA 65.963 65.963 65.699 0.264 RESID 99 (V): CB 31.482 31.482 32.100 -0.618 RESID 99 (V): H 7.917 7.917 7.588 0.329 RESID 100 (E): N 116.782 116.782 118.974 -2.192 RESID 100 (E): HA 4.213 4.213 4.193 0.020 RESID 100 (E): CA 57.974 57.974 58.074 -0.100 RESID 100 (E): CB 28.923 28.923 30.314 -1.391 RESID 100 (E): H 7.702 7.702 8.311 -0.609 RESID 101 (L): N 118.218 118.218 120.355 -2.137 RESID 101 (L): HA 4.155 4.155 4.385 -0.230 RESID 101 (L): CA 55.736 55.736 56.450 -0.714 RESID 101 (L): CB 43.039 43.039 44.548 -1.510 RESID 101 (L): H 7.751 7.751 7.748 0.003 RESID 102 (I): N 119.412 119.412 117.336 2.076 RESID 102 (I): HA 3.727 3.727 4.497 -0.770 RESID 102 (I): CA 61.809 61.809 58.986 2.823 RESID 102 (I): H 7.559 7.559 8.282 -0.723 RESID 103 (P): HA 4.587 4.587 4.371 0.216 RESID 103 (P): CA 64.289 64.289 64.405 -0.116 RESID 103 (P): CB 31.886 31.886 32.050 -0.164 RESID 104 (S): N 112.794 112.794 112.761 0.033 RESID 104 (S): HA 4.571 4.571 4.274 0.297 RESID 104 (S): CA 59.286 59.286 60.713 -1.427 RESID 104 (S): CB 63.849 63.849 62.931 0.918 RESID 104 (S): H 8.100 8.100 8.402 -0.302 RESID 105 (T): N 114.655 114.655 113.168 1.487 RESID 105 (T): HA 4.318 4.318 4.365 -0.047 RESID 105 (T): CA 64.056 64.056 63.929 0.127 RESID 105 (T): CB 69.861 69.861 68.992 0.869 RESID 105 (T): H 8.186 8.186 7.624 0.562 RESID 106 (S): N 116.165 116.165 118.899 -2.734 RESID 106 (S): HA 4.344 4.344 4.127 0.217 RESID 106 (S): CA 60.864 60.864 61.245 -0.381 RESID 106 (S): CB 63.462 63.462 62.667 0.795 RESID 106 (S): H 8.200 8.200 8.136 0.064 RESID 107 (S): N 116.732 116.732 118.031 -1.299 RESID 107 (S): HA 4.413 4.413 4.212 0.201 RESID 107 (S): CA 60.051 60.051 61.106 -1.055 RESID 107 (S): CB 63.921 63.921 63.052 0.869 RESID 107 (S): H 8.114 8.114 8.010 0.104 RESID 108 (A): N 122.523 122.523 122.563 -0.040 RESID 108 (A): HA 4.434 4.434 4.287 0.147 RESID 108 (A): CA 53.482 53.482 53.543 -0.061 RESID 108 (A): CB 19.331 19.331 18.750 0.581 RESID 108 (A): H 8.022 8.022 8.030 -0.008 RESID 109 (V): N 117.146 117.146 121.158 -4.012 RESID 109 (V): HA 3.788 3.788 3.774 0.014 RESID 109 (V): CA 66.835 66.835 68.489 -1.654 RESID 109 (V): H 7.829 7.829 8.406 -0.577 RESID 110 (P): HA 4.480 4.480 4.377 0.103 RESID 110 (P): CA 65.445 65.445 64.950 0.495 RESID 110 (P): CB 31.379 31.379 31.241 0.139 RESID 111 (L): N 117.393 117.393 118.846 -1.453 RESID 111 (L): HA 4.213 4.213 4.363 -0.150 RESID 111 (L): CA 57.782 57.782 56.731 1.051 RESID 111 (L): CB 42.448 42.448 42.245 0.203 RESID 111 (L): H 7.538 7.538 7.619 -0.081 RESID 112 (I): N 117.001 117.001 119.521 -2.520 RESID 112 (I): HA 4.001 4.001 4.248 -0.247 RESID 112 (I): CA 64.626 64.626 63.358 1.268 RESID 112 (I): H 8.118 8.118 8.875 -0.757 RESID 113 (G): N 106.840 106.840 108.815 -1.975 RESID 113 (G): CA 47.772 47.772 47.206 0.566 RESID 113 (G): H 8.409 8.409 8.592 -0.183 RESID 114 (K): N 120.736 120.736 121.772 -1.036 RESID 114 (K): HA 4.120 4.120 3.970 0.150 RESID 114 (K): CA 59.138 59.138 58.815 0.323 RESID 114 (K): H 7.847 7.847 7.486 0.361 RESID 115 (Y): N 117.055 117.055 117.416 -0.361 RESID 115 (Y): HA 4.272 4.272 4.541 -0.269 RESID 115 (Y): CA 60.430 60.430 60.592 -0.162 RESID 115 (Y): H 7.891 7.891 8.099 -0.208 RESID 116 (M): H 8.170 8.170 7.697 0.473 RESID 117 (L): N 117.768 117.768 118.309 -0.541 RESID 117 (L): HA 3.909 3.909 4.010 -0.101 RESID 117 (L): CA 58.594 58.594 57.569 1.025 RESID 117 (L): CB 41.336 41.336 41.641 -0.305 RESID 117 (L): H 7.781 7.781 7.706 0.075 RESID 118 (F): N 118.204 118.204 119.663 -1.459 RESID 118 (F): HA 4.428 4.428 4.090 0.338 RESID 118 (F): CA 60.735 60.735 61.928 -1.193 RESID 118 (F): H 8.024 8.024 7.667 0.357 RESID 119 (T): N 114.941 114.941 114.702 0.239 RESID 119 (T): HA 3.972 3.972 4.073 -0.101 RESID 119 (T): CA 67.518 67.518 66.930 0.588 RESID 119 (T): CB 69.194 69.194 68.664 0.530 RESID 119 (T): H 8.171 8.171 8.031 0.140 RESID 120 (K): N 121.758 121.758 121.515 0.243 RESID 120 (K): HA 3.980 3.980 3.969 0.011 RESID 120 (K): CA 60.810 60.810 59.907 0.902 RESID 120 (K): CB 32.515 32.515 32.341 0.174 RESID 120 (K): H 8.359 8.359 8.000 0.359 RESID 121 (E): N 117.504 117.504 116.751 0.753 RESID 121 (E): HA 4.214 4.214 4.225 -0.011 RESID 121 (E): CA 59.240 59.240 58.197 1.043 RESID 121 (E): CB 28.383 28.383 29.823 -1.440 RESID 121 (E): H 8.222 8.222 7.655 0.567 RESID 122 (F): N 121.586 121.586 120.316 1.270 RESID 122 (F): HA 4.294 4.294 4.500 -0.206 RESID 122 (F): CA 61.574 61.574 60.422 1.152 RESID 122 (F): CB 39.359 39.359 40.258 -0.899 RESID 122 (F): H 8.562 8.562 7.906 0.656 RESID 123 (V): N 121.558 121.558 119.725 1.833 RESID 123 (V): HA 3.516 3.516 3.607 -0.091 RESID 123 (V): CA 67.608 67.608 66.670 0.938 RESID 123 (V): CB 31.461 31.461 31.283 0.178 RESID 123 (V): H 8.784 8.784 8.716 0.068 RESID 124 (E): N 118.314 118.314 119.957 -1.643 RESID 124 (E): HA 4.042 4.042 4.008 0.034 RESID 124 (E): CA 60.207 60.207 59.010 1.197 RESID 124 (E): CB 28.425 28.425 29.076 -0.651 RESID 124 (E): H 8.564 8.564 8.074 0.490 RESID 125 (S): N 114.779 114.779 114.494 0.285 RESID 125 (S): HA 4.265 4.265 4.106 0.159 RESID 125 (S): CA 62.342 62.342 61.277 1.065 RESID 125 (S): CB 63.162 63.162 62.898 0.265 RESID 125 (S): H 8.348 8.348 8.114 0.234 RESID 126 (S): N 118.464 118.464 117.195 1.269 RESID 126 (S): HA 4.069 4.069 4.497 -0.428 RESID 126 (S): CA 62.846 62.846 61.590 1.256 RESID 126 (S): H 8.144 8.144 7.806 0.338 RESID 127 (I): N 124.705 124.705 116.340 8.365 RESID 127 (I): HA 3.681 3.681 4.424 -0.743 RESID 127 (I): CA 65.641 65.641 62.768 2.873 RESID 127 (I): CB 38.034 38.034 37.852 0.182 RESID 127 (I): H 8.280 8.280 7.138 1.142 RESID 128 (K): N 119.907 119.907 120.393 -0.486 RESID 128 (K): CA 59.885 59.885 59.080 0.805 RESID 128 (K): CB 32.248 32.248 32.389 -0.141 RESID 128 (K): H 7.741 7.741 8.273 -0.532 RESID 129 (I): N 118.807 118.807 117.086 1.721 RESID 129 (I): HA 4.107 4.107 3.982 0.125 RESID 129 (I): CA 64.392 64.392 63.725 0.667 RESID 129 (I): CB 38.050 38.050 38.947 -0.897 RESID 129 (I): H 8.215 8.215 7.464 0.751 RESID 130 (T): N 117.328 117.328 112.931 4.397 RESID 130 (T): HA 3.921 3.921 3.958 -0.037 RESID 130 (T): CA 68.210 68.210 65.153 3.057 RESID 130 (T): H 7.988 7.988 7.557 0.431 RESID 131 (E): N 118.968 118.968 121.592 -2.624 RESID 131 (E): HA 3.978 3.978 4.090 -0.112 RESID 131 (E): CA 59.600 59.600 58.889 0.711 RESID 131 (E): H 8.439 8.439 7.892 0.547 RESID 132 (E): N 118.712 118.712 118.769 -0.057 RESID 132 (E): HA 4.226 4.226 4.243 -0.017 RESID 132 (E): CA 59.267 59.267 57.910 1.357 RESID 132 (E): CB 28.619 28.619 30.256 -1.637 RESID 132 (E): H 7.987 7.987 7.539 0.448 RESID 133 (V): N 120.060 120.060 120.913 -0.853 RESID 133 (V): HA 3.867 3.867 3.763 0.104 RESID 133 (V): CA 66.330 66.330 64.250 2.080 RESID 133 (V): CB 32.156 32.156 31.012 1.145 RESID 133 (V): H 8.341 8.341 7.795 0.546 RESID 134 (I): N 119.699 119.699 115.606 4.093 RESID 134 (I): HA 3.860 3.860 3.960 -0.100 RESID 134 (I): CA 65.184 65.184 63.638 1.546 RESID 134 (I): CB 37.902 37.902 37.229 0.673 RESID 134 (I): H 8.331 8.331 7.398 0.933 RESID 135 (N): N 117.396 117.396 118.239 -0.843 RESID 135 (N): HA 4.675 4.675 4.422 0.253 RESID 135 (N): CA 55.505 55.505 56.277 -0.772 RESID 135 (N): CB 39.127 39.127 38.145 0.982 RESID 135 (N): H 8.318 8.318 8.076 0.242 RESID 136 (T): N 111.419 111.419 113.585 -2.166 RESID 136 (T): HA 4.308 4.308 4.349 -0.041 RESID 136 (T): CA 63.872 63.872 65.852 -1.980 RESID 136 (T): CB 69.779 69.779 68.887 0.892 RESID 136 (T): H 8.006 8.006 7.739 0.267 RESID 137 (H): N 118.612 118.612 123.131 -4.519 RESID 137 (H): HA 4.703 4.703 4.243 0.460 RESID 137 (H): CA 56.460 56.460 60.320 -3.860 RESID 137 (H): CB 28.712 28.712 30.171 -1.458 RESID 137 (H): H 8.013 8.013 7.601 0.412 RESID 138 (H): N 118.709 118.709 117.375 1.334 RESID 138 (H): HA 4.826 4.826 4.381 0.445 RESID 138 (H): CA 55.514 55.514 59.067 -3.553 RESID 138 (H): CB 29.246 29.246 30.081 -0.835 RESID 138 (H): H 8.169 8.169 8.413 -0.244 RESID 139 (R): N 123.025 123.025 118.199 4.826 RESID 139 (R): HA 4.566 4.566 4.309 0.257 RESID 139 (R): CA 56.394 56.394 58.252 -1.858 RESID 139 (R): CB 31.021 31.021 31.232 -0.211 RESID 139 (R): H 8.419 8.419 8.334 0.085 N HA C CA CB H RESID 9 (A): -1.395 -0.077 ----- 0.320 -1.092 0.130 RESID 10 (M): 0.564 0.066 ----- -1.417 -1.434 0.394 RESID 11 (V): 4.482 -0.056 ----- 0.891 0.511 0.094 RESID 12 (I): 0.058 -0.072 ----- 0.931 -0.889 -0.204 RESID 13 (D): 0.705 -0.192 ----- 1.295 -1.875 0.354 RESID 14 (H): -2.113 0.078 ----- -0.237 -1.554 0.518 RESID 15 (I): 0.329 0.003 ----- 0.871 0.074 0.680 RESID 16 (L): -2.699 0.655 ----- 0.259 ----- 0.582 RESID 17 (K): -0.041 -0.019 ----- 0.869 0.486 0.196 RESID 18 (C): -0.363 0.038 ----- 0.210 -1.061 -0.032 RESID 19 (V): -0.812 -0.323 ----- 2.782 0.330 0.899 RESID 20 (F): 0.226 -0.139 ----- 1.835 0.086 -0.104 RESID 21 (D): -1.853 0.004 ----- -0.097 -0.849 0.762 RESID 22 (K): -1.775 0.204 ----- -0.682 -0.113 0.277 RESID 23 (I): -0.473 0.078 ----- 0.282 ----- 0.687 RESID 24 (C): 1.096 -0.218 ----- 2.684 -0.013 0.309 RESID 25 (K): -2.097 ----- ----- -0.783 -0.102 0.411 RESID 26 (I): 5.201 -0.249 ----- 0.786 -0.299 0.167 RESID 27 (G): -0.543 ----- ----- -0.201 ----- 0.513 RESID 28 (T): -1.233 -0.435 ----- 0.893 0.245 0.602 RESID 29 (E): -2.088 ----- ----- -1.308 0.393 0.426 RESID 30 (S): 0.477 0.199 ----- 0.667 ----- 0.359 RESID 31 (V): 1.589 0.359 ----- -0.794 0.350 0.697 RESID 32 (E): 0.224 0.213 ----- -1.173 -0.709 0.799 RESID 33 (A): 0.474 0.211 ----- 0.461 0.733 0.703 RESID 34 (G): -0.972 ----- ----- 0.673 ----- 0.425 RESID 35 (R): -1.735 -0.056 ----- 1.841 0.456 0.530 RESID 36 (L): -2.256 0.118 ----- -0.256 0.335 -0.671 RESID 37 (I): -0.667 0.186 ----- -0.059 0.328 0.319 RESID 38 (E): 0.986 0.303 ----- -1.316 -0.482 0.538 RESID 39 (L): 0.702 0.150 ----- -0.090 1.347 0.378 RESID 40 (S): 1.545 0.108 ----- -0.396 0.484 0.457 RESID 41 (Q): 2.234 0.165 ----- -1.054 -0.377 0.153 RESID 42 (E): 3.613 0.051 ----- 0.162 -1.623 -0.426 RESID 43 (G): -0.800 ----- ----- -0.544 ----- 0.231 RESID 44 (G): 1.296 ----- ----- 1.302 ----- 0.351 RESID 48 (G): ----- ----- ----- 1.426 ----- ----- RESID 49 (P): ----- 0.022 ----- 1.129 0.450 ----- RESID 50 (L): -1.289 -0.010 ----- 0.225 0.195 0.323 RESID 51 (Y): -2.584 -0.027 ----- 0.531 0.183 -0.052 RESID 52 (F): -1.993 0.682 ----- -0.117 0.464 0.101 RESID 53 (V): -0.763 0.120 ----- 0.835 -0.450 0.372 RESID 54 (V): -3.301 -0.078 ----- 0.330 0.326 0.125 RESID 55 (N): -1.748 0.015 ----- 0.159 1.175 -0.297 RESID 56 (V): -2.565 0.407 ----- -0.906 0.126 0.510 RESID 57 (I): -1.548 0.312 ----- 0.978 1.095 -0.362 RESID 58 (E): -2.300 0.049 ----- -1.383 ----- 0.312 RESID 59 (P): ----- 0.145 ----- 0.677 0.169 ----- RESID 60 (C): -3.035 0.141 ----- -1.263 -0.756 0.318 RESID 61 (K): 0.802 0.197 ----- -0.212 0.542 0.258 RESID 62 (K): 0.045 ----- ----- -1.319 -0.116 0.154 RESID 63 (F): 0.703 -0.164 ----- 0.769 -0.184 0.533 RESID 64 (S): -1.664 0.371 ----- 0.311 0.637 0.234 RESID 65 (E): 1.864 0.063 ----- 0.151 -0.773 0.331 RESID 66 (L): -1.943 0.218 ----- 0.084 0.613 0.476 RESID 67 (T): -4.417 0.128 ----- -1.043 1.229 0.346 RESID 68 (G): 0.610 ----- ----- 0.900 ----- 0.493 RESID 69 (L): -1.130 -0.317 ----- 0.675 -0.368 0.265 RESID 70 (V): -2.656 0.013 ----- -1.013 0.057 0.052 RESID 71 (F): 2.813 0.033 ----- -0.583 -0.600 -0.261 RESID 72 (Y): 0.233 -0.043 ----- -0.785 -2.192 0.088 RESID 73 (L): 0.991 -0.128 ----- 1.366 -1.546 0.062 RESID 74 (P): ----- -0.056 ----- 0.894 -0.660 ----- RESID 75 (T): -2.562 0.253 ----- -2.305 ----- -0.264 RESID 76 (D): 5.597 0.211 ----- 0.786 -1.396 1.006 RESID 77 (S): 1.403 0.106 ----- 0.566 0.288 -0.222 RESID 78 (G): 4.006 ----- ----- 1.437 ----- 0.823 RESID 79 (E): -0.104 0.007 ----- -0.776 -0.636 -0.141 RESID 80 (K): 1.109 0.128 ----- -0.539 0.573 -0.078 RESID 81 (M): 2.778 0.002 ----- -1.736 0.622 0.402 RESID 82 (T): 0.834 0.174 ----- -1.606 0.420 0.337 RESID 83 (E): 2.836 0.050 ----- -0.427 -0.541 0.425 RESID 84 (S): 1.514 -0.260 ----- 1.024 ----- 0.189 RESID 85 (K): 0.134 -0.134 ----- 1.165 -0.513 -0.268 RESID 86 (S): -1.540 0.176 ----- -0.095 0.336 0.297 RESID 87 (V): 2.131 0.577 ----- 0.474 -0.299 0.270 RESID 88 (L): 0.832 0.100 ----- 0.679 0.389 0.484 RESID 89 (K): 1.142 0.024 ----- 0.481 -0.358 0.661 RESID 90 (S): 0.522 0.030 ----- 1.417 ----- -0.136 RESID 91 (L): -0.383 -0.150 ----- 1.012 0.470 1.336 RESID 92 (T): -2.674 -0.017 ----- 0.870 1.284 0.787 RESID 93 (E): 0.140 ----- ----- -0.233 -0.261 -0.210 RESID 94 (K): 0.842 -0.055 ----- 1.560 -0.132 -0.190 RESID 95 (L): -2.919 -0.262 ----- 0.698 -0.347 0.569 RESID 96 (K): -1.169 -0.066 ----- 0.551 0.300 -0.596 RESID 97 (K): -3.260 -0.025 ----- 1.029 0.013 -0.066 RESID 98 (I): -4.932 0.122 ----- 0.413 -0.244 -0.369 RESID 99 (V): -3.270 0.097 ----- 0.264 -0.618 0.329 RESID 100 (E): -2.192 0.020 ----- -0.100 -1.391 -0.609 RESID 101 (L): -2.137 -0.230 ----- -0.714 -1.510 0.003 RESID 102 (I): 2.076 -0.770 ----- 2.823 ----- -0.723 RESID 103 (P): ----- 0.216 ----- -0.116 -0.164 ----- RESID 104 (S): 0.033 0.297 ----- -1.427 0.918 -0.302 RESID 105 (T): 1.487 -0.047 ----- 0.127 0.869 0.562 RESID 106 (S): -2.734 0.217 ----- -0.381 0.795 0.064 RESID 107 (S): -1.299 0.201 ----- -1.055 0.869 0.104 RESID 108 (A): -0.040 0.147 ----- -0.061 0.581 -0.008 RESID 109 (V): -4.012 0.014 ----- -1.654 ----- -0.577 RESID 110 (P): ----- 0.103 ----- 0.495 0.139 ----- RESID 111 (L): -1.453 -0.150 ----- 1.051 0.203 -0.081 RESID 112 (I): -2.520 -0.247 ----- 1.268 ----- -0.757 RESID 113 (G): -1.975 ----- ----- 0.566 ----- -0.183 RESID 114 (K): -1.036 0.150 ----- 0.323 ----- 0.361 RESID 115 (Y): -0.361 -0.269 ----- -0.162 ----- -0.208 RESID 116 (M): ----- ----- ----- ----- ----- 0.473 RESID 117 (L): -0.541 -0.101 ----- 1.025 -0.305 0.075 RESID 118 (F): -1.459 0.338 ----- -1.193 ----- 0.357 RESID 119 (T): 0.239 -0.101 ----- 0.588 0.530 0.140 RESID 120 (K): 0.243 0.011 ----- 0.902 0.174 0.359 RESID 121 (E): 0.753 -0.011 ----- 1.043 -1.440 0.567 RESID 122 (F): 1.270 -0.206 ----- 1.152 -0.899 0.656 RESID 123 (V): 1.833 -0.091 ----- 0.938 0.178 0.068 RESID 124 (E): -1.643 0.034 ----- 1.197 -0.651 0.490 RESID 125 (S): 0.285 0.159 ----- 1.065 0.265 0.234 RESID 126 (S): 1.269 -0.428 ----- 1.256 ----- 0.338 RESID 127 (I): 8.365 -0.743 ----- 2.873 0.182 1.142 RESID 128 (K): -0.486 ----- ----- 0.805 -0.141 -0.532 RESID 129 (I): 1.721 0.125 ----- 0.667 -0.897 0.751 RESID 130 (T): 4.397 -0.037 ----- 3.057 ----- 0.431 RESID 131 (E): -2.624 -0.112 ----- 0.711 ----- 0.547 RESID 132 (E): -0.057 -0.017 ----- 1.357 -1.637 0.448 RESID 133 (V): -0.853 0.104 ----- 2.080 1.145 0.546 RESID 134 (I): 4.093 -0.100 ----- 1.546 0.673 0.933 RESID 135 (N): -0.843 0.253 ----- -0.772 0.982 0.242 RESID 136 (T): -2.166 -0.041 ----- -1.980 0.892 0.267 RESID 137 (H): -4.519 0.460 ----- -3.860 -1.458 0.412 RESID 138 (H): 1.334 0.445 ----- -3.553 -0.835 -0.244 RESID 139 (R): 4.826 0.257 ----- -1.858 -0.211 0.085 DATA CS_STAT_INFO N RMS: 2.227 ppm Count: 121 Average Difference: 0.171 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 131 Average Difference: -0.046 +/- 0.235 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: 1.191 ppm Count: 128 Average Difference: -0.218 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 0.779 ppm Count: 104 Average Difference: 0.092 +/- 0.777 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 123 Average Difference: -0.237 +/- 0.394 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.240 0.498 RESID 8 (H): CA 55.776 55.776 57.526 -1.750 RESID 8 (H): CB 29.344 29.344 28.684 0.660 RESID 8 (H): H 8.686 8.686 8.254 0.432 RESID 9 (A): N 124.079 124.079 123.959 0.120 RESID 9 (A): HA 4.387 4.387 4.323 0.064 RESID 9 (A): CA 53.287 53.287 53.133 0.154 RESID 9 (A): CB 19.175 19.175 19.261 -0.086 RESID 9 (A): H 8.457 8.457 8.075 0.382 RESID 10 (M): N 120.430 120.430 119.384 1.046 RESID 10 (M): HA 4.390 4.390 4.304 0.086 RESID 10 (M): CA 57.753 57.753 57.990 -0.237 RESID 10 (M): CB 32.355 32.355 32.269 0.086 RESID 10 (M): H 8.545 8.545 8.159 0.386 RESID 11 (V): N 119.159 119.159 113.476 5.683 RESID 11 (V): HA 4.016 4.016 3.921 0.095 RESID 11 (V): CA 65.271 65.271 63.744 1.527 RESID 11 (V): CB 31.611 31.611 31.494 0.117 RESID 11 (V): H 8.339 8.339 7.580 0.759 RESID 12 (I): N 119.461 119.461 120.341 -0.880 RESID 12 (I): HA 3.953 3.953 4.077 -0.124 RESID 12 (I): CA 64.334 64.334 63.576 0.758 RESID 12 (I): CB 37.496 37.496 38.154 -0.658 RESID 12 (I): H 7.705 7.705 7.889 -0.184 RESID 13 (D): N 119.460 119.460 119.477 -0.017 RESID 13 (D): HA 4.384 4.384 4.673 -0.289 RESID 13 (D): CA 57.524 57.524 55.898 1.626 RESID 13 (D): CB 39.412 39.412 41.099 -1.687 RESID 13 (D): H 8.172 8.172 7.829 0.343 RESID 14 (H): N 116.421 116.421 118.401 -1.980 RESID 14 (H): HA 4.540 4.540 4.472 0.068 RESID 14 (H): CA 58.748 58.748 58.567 0.181 RESID 14 (H): CB 28.652 28.652 29.895 -1.243 RESID 14 (H): H 8.138 8.138 7.803 0.335 RESID 15 (I): N 119.970 119.970 119.907 0.063 RESID 15 (I): HA 3.808 3.808 3.777 0.031 RESID 15 (I): CA 65.404 65.404 64.575 0.829 RESID 15 (I): CB 37.787 37.787 37.695 0.092 RESID 15 (I): H 8.224 8.224 7.574 0.650 RESID 16 (L): N 118.635 118.635 122.132 -3.497 RESID 16 (L): HA 3.992 3.992 3.254 0.738 RESID 16 (L): CA 58.786 58.786 59.048 -0.263 RESID 16 (L): H 8.480 8.480 8.046 0.434 RESID 17 (K): N 118.257 118.257 117.806 0.451 RESID 17 (K): HA 4.094 4.094 4.009 0.085 RESID 17 (K): CA 59.882 59.882 59.030 0.852 RESID 17 (K): CB 32.216 32.216 31.938 0.278 RESID 17 (K): H 8.098 8.098 7.924 0.174 RESID 18 (C): N 117.220 117.220 118.305 -1.085 RESID 18 (C): HA 4.329 4.329 4.283 0.046 RESID 18 (C): CA 63.218 63.218 62.292 0.926 RESID 18 (C): CB 26.822 26.822 27.026 -0.204 RESID 18 (C): H 7.899 7.899 7.959 -0.060 RESID 19 (V): N 118.929 118.929 120.386 -1.457 RESID 19 (V): HA 3.725 3.725 3.950 -0.225 RESID 19 (V): CA 67.080 67.080 65.692 1.388 RESID 19 (V): CB 32.057 32.057 32.213 -0.156 RESID 19 (V): H 8.352 8.352 7.720 0.632 RESID 20 (F): N 120.244 120.244 119.535 0.709 RESID 20 (F): HA 4.274 4.274 4.378 -0.104 RESID 20 (F): CA 61.626 61.626 59.380 2.246 RESID 20 (F): CB 39.080 39.080 38.869 0.211 RESID 20 (F): H 8.791 8.791 8.826 -0.035 RESID 21 (D): N 118.761 118.761 120.460 -1.699 RESID 21 (D): HA 4.363 4.363 4.393 -0.030 RESID 21 (D): CA 57.517 57.517 57.169 0.348 RESID 21 (D): CB 40.068 40.068 40.897 -0.829 RESID 21 (D): H 8.705 8.705 7.854 0.851 RESID 22 (K): N 118.200 118.200 119.724 -1.524 RESID 22 (K): HA 4.194 4.194 4.111 0.083 RESID 22 (K): CA 58.593 58.593 59.173 -0.580 RESID 22 (K): CB 32.299 32.299 32.526 -0.227 RESID 22 (K): H 7.810 7.810 7.521 0.289 RESID 23 (I): N 118.534 118.534 119.625 -1.091 RESID 23 (I): HA 3.781 3.781 3.659 0.122 RESID 23 (I): CA 65.096 65.096 64.528 0.568 RESID 23 (I): H 8.351 8.351 7.665 0.686 RESID 24 (C): N 117.155 117.155 115.929 1.226 RESID 24 (C): HA 4.049 4.049 4.215 -0.166 RESID 24 (C): CA 63.499 63.499 62.759 0.740 RESID 24 (C): CB 26.626 26.626 27.584 -0.958 RESID 24 (C): H 8.203 8.203 7.685 0.518 RESID 25 (K): N 119.995 119.995 122.051 -2.056 RESID 25 (K): CA 58.762 58.762 59.571 -0.809 RESID 25 (K): CB 32.385 32.385 32.367 0.018 RESID 25 (K): H 7.760 7.760 7.286 0.474 RESID 26 (I): N 119.168 119.168 118.196 0.972 RESID 26 (I): HA 3.974 3.974 3.607 0.367 RESID 26 (I): CA 64.106 64.106 64.190 -0.084 RESID 26 (I): CB 37.556 37.556 37.509 0.047 RESID 26 (I): H 8.055 8.055 8.431 -0.376 RESID 27 (G): N 108.257 108.257 105.971 2.286 RESID 27 (G): CA 46.989 46.989 46.822 0.167 RESID 27 (G): H 8.568 8.568 7.475 1.093 RESID 28 (T): N 112.727 112.727 115.730 -3.003 RESID 28 (T): HA 3.912 3.912 3.836 0.076 RESID 28 (T): CA 64.717 64.717 65.918 -1.201 RESID 28 (T): CB 69.375 69.375 68.604 0.771 RESID 28 (T): H 8.059 8.059 7.818 0.241 RESID 29 (E): N 120.068 120.068 120.650 -0.582 RESID 29 (E): CA 57.604 57.604 59.114 -1.510 RESID 29 (E): CB 29.093 29.093 29.299 -0.205 RESID 29 (E): H 8.113 8.113 7.979 0.134 RESID 30 (S): N 114.882 114.882 114.982 -0.100 RESID 30 (S): HA 4.374 4.374 4.111 0.263 RESID 30 (S): CA 60.353 60.353 60.428 -0.075 RESID 30 (S): H 8.060 8.060 7.673 0.387 RESID 31 (V): N 122.098 122.098 121.192 0.906 RESID 31 (V): HA 4.017 4.017 3.729 0.288 RESID 31 (V): CA 64.627 64.627 65.938 -1.311 RESID 31 (V): CB 31.985 31.985 31.598 0.387 RESID 31 (V): H 8.127 8.127 8.135 -0.008 RESID 32 (E): N 120.280 120.280 120.128 0.152 RESID 32 (E): HA 4.318 4.318 4.141 0.177 RESID 32 (E): CA 57.887 57.887 59.423 -1.536 RESID 32 (E): CB 28.653 28.653 29.320 -0.667 RESID 32 (E): H 8.243 8.243 7.499 0.744 RESID 33 (A): N 121.715 121.715 121.309 0.406 RESID 33 (A): HA 4.189 4.189 4.156 0.033 RESID 33 (A): CA 54.724 54.724 54.643 0.081 RESID 33 (A): CB 18.728 18.728 18.152 0.576 RESID 33 (A): H 8.218 8.218 7.587 0.631 RESID 34 (G): N 104.656 104.656 105.852 -1.196 RESID 34 (G): CA 47.074 47.074 46.605 0.469 RESID 34 (G): H 8.308 8.308 8.048 0.260 RESID 35 (R): N 119.958 119.958 121.864 -1.906 RESID 35 (R): HA 4.276 4.276 4.331 -0.055 RESID 35 (R): CA 58.025 58.025 56.267 1.758 RESID 35 (R): CB 30.289 30.289 29.934 0.355 RESID 35 (R): H 7.975 7.975 7.553 0.422 RESID 36 (L): N 118.931 118.931 121.200 -2.269 RESID 36 (L): HA 4.224 4.224 4.114 0.110 RESID 36 (L): CA 57.803 57.803 58.369 -0.566 RESID 36 (L): CB 42.193 42.193 42.031 0.162 RESID 36 (L): H 7.958 7.958 8.712 -0.754 RESID 37 (I): N 118.087 118.087 118.744 -0.657 RESID 37 (I): HA 3.931 3.931 3.746 0.185 RESID 37 (I): CA 63.859 63.859 63.982 -0.123 RESID 37 (I): CB 38.039 38.039 37.682 0.357 RESID 37 (I): H 7.904 7.904 7.605 0.299 RESID 38 (E): N 120.989 120.989 119.738 1.251 RESID 38 (E): HA 4.231 4.231 3.988 0.243 RESID 38 (E): CA 58.445 58.445 59.516 -1.071 RESID 38 (E): CB 29.011 29.011 29.522 -0.511 RESID 38 (E): H 8.041 8.041 7.573 0.468 RESID 39 (L): N 120.111 120.111 119.833 0.278 RESID 39 (L): HA 4.271 4.271 4.122 0.149 RESID 39 (L): CA 57.411 57.411 57.387 0.024 RESID 39 (L): CB 42.295 42.295 41.416 0.879 RESID 39 (L): H 8.173 8.173 7.813 0.360 RESID 40 (S): N 113.806 113.806 112.607 1.199 RESID 40 (S): HA 4.312 4.312 4.171 0.141 RESID 40 (S): CA 60.406 60.406 60.815 -0.409 RESID 40 (S): CB 63.646 63.646 63.184 0.462 RESID 40 (S): H 8.031 8.031 7.748 0.283 RESID 41 (Q): N 120.139 120.139 117.942 2.197 RESID 41 (Q): HA 4.396 4.396 4.155 0.241 RESID 41 (Q): CA 56.601 56.601 58.049 -1.448 RESID 41 (Q): CB 29.385 29.385 29.044 0.341 RESID 41 (Q): H 7.956 7.956 7.897 0.059 RESID 42 (E): N 119.728 119.728 113.781 5.947 RESID 42 (E): HA 4.373 4.373 4.300 0.073 RESID 42 (E): CA 57.089 57.089 56.588 0.501 RESID 42 (E): CB 29.355 29.355 30.733 -1.379 RESID 42 (E): H 8.114 8.114 7.477 0.637 RESID 43 (G): N 108.655 108.655 109.624 -0.969 RESID 43 (G): CA 45.623 45.623 46.179 -0.556 RESID 43 (G): H 8.325 8.325 8.018 0.307 RESID 44 (G): N 107.872 107.872 106.174 1.698 RESID 44 (G): CA 45.487 45.487 43.552 1.935 RESID 44 (G): H 8.105 8.105 7.759 0.346 RESID 48 (G): CA 45.395 45.395 44.015 1.380 RESID 49 (P): HA 4.469 4.469 4.475 -0.006 RESID 49 (P): CA 65.430 65.430 64.405 1.025 RESID 49 (P): CB 32.321 32.321 31.913 0.408 RESID 50 (L): N 116.864 116.864 118.148 -1.284 RESID 50 (L): HA 4.202 4.202 4.228 -0.026 RESID 50 (L): CA 57.549 57.549 57.404 0.145 RESID 50 (L): CB 41.699 41.699 41.556 0.143 RESID 50 (L): H 8.336 8.336 8.029 0.307 RESID 51 (Y): N 118.433 118.433 120.930 -2.497 RESID 51 (Y): HA 4.165 4.165 4.226 -0.061 RESID 51 (Y): CA 61.034 61.034 60.594 0.440 RESID 51 (Y): CB 38.484 38.484 38.598 -0.114 RESID 51 (Y): H 7.765 7.765 7.813 -0.048 RESID 52 (F): N 117.945 117.945 120.050 -2.105 RESID 52 (F): HA 4.260 4.260 3.769 0.491 RESID 52 (F): CA 61.251 61.251 61.227 0.024 RESID 52 (F): CB 39.319 39.319 39.012 0.307 RESID 52 (F): H 7.873 7.873 7.682 0.191 RESID 53 (V): N 117.468 117.468 118.814 -1.346 RESID 53 (V): HA 3.652 3.652 3.369 0.283 RESID 53 (V): CA 66.298 66.298 65.194 1.104 RESID 53 (V): CB 31.810 31.810 32.255 -0.445 RESID 53 (V): H 7.864 7.864 7.499 0.365 RESID 54 (V): N 116.929 116.929 120.542 -3.613 RESID 54 (V): HA 3.702 3.702 3.634 0.068 RESID 54 (V): CA 66.067 66.067 66.373 -0.306 RESID 54 (V): CB 31.801 31.801 31.717 0.084 RESID 54 (V): H 7.958 7.958 7.738 0.220 RESID 55 (N): N 115.543 115.543 116.496 -0.953 RESID 55 (N): HA 4.630 4.630 4.552 0.078 RESID 55 (N): CA 55.460 55.460 55.173 0.287 RESID 55 (N): CB 39.929 39.929 38.675 1.254 RESID 55 (N): H 7.823 7.823 7.838 -0.015 RESID 56 (V): N 116.125 116.125 117.604 -1.479 RESID 56 (V): HA 4.097 4.097 3.701 0.396 RESID 56 (V): CA 64.139 64.139 64.479 -0.340 RESID 56 (V): CB 32.003 32.003 32.242 -0.239 RESID 56 (V): H 7.664 7.664 7.090 0.574 RESID 57 (I): N 116.872 116.872 118.431 -1.559 RESID 57 (I): HA 4.009 4.009 3.789 0.220 RESID 57 (I): CA 63.550 63.550 63.071 0.479 RESID 57 (I): CB 37.763 37.763 36.620 1.143 RESID 57 (I): H 7.587 7.587 7.840 -0.253 RESID 58 (E): N 118.190 118.190 120.435 -2.245 RESID 58 (E): HA 4.199 4.199 4.125 0.074 RESID 58 (E): CA 60.305 60.305 62.024 -1.719 RESID 58 (E): H 8.114 8.114 7.771 0.343 RESID 59 (P): HA 4.509 4.509 4.351 0.158 RESID 59 (P): CA 65.562 65.562 64.886 0.675 RESID 59 (P): CB 31.466 31.466 31.271 0.195 RESID 60 (C): N 115.035 115.035 118.055 -3.020 RESID 60 (C): HA 4.268 4.268 4.091 0.177 RESID 60 (C): CA 62.113 62.113 63.379 -1.266 RESID 60 (C): CB 26.990 26.990 27.818 -0.828 RESID 60 (C): H 7.913 7.913 7.586 0.327 RESID 61 (K): N 121.184 121.184 120.311 0.873 RESID 61 (K): HA 4.272 4.272 4.003 0.269 RESID 61 (K): CA 59.089 59.089 59.711 -0.622 RESID 61 (K): CB 32.428 32.428 32.034 0.394 RESID 61 (K): H 8.197 8.197 7.983 0.214 RESID 62 (K): N 118.253 118.253 118.367 -0.114 RESID 62 (K): CA 57.844 57.844 58.977 -1.133 RESID 62 (K): CB 32.090 32.090 32.221 -0.131 RESID 62 (K): H 7.982 7.982 7.944 0.038 RESID 63 (F): N 118.763 118.763 116.720 2.043 RESID 63 (F): HA 4.255 4.255 4.468 -0.213 RESID 63 (F): CA 60.534 60.534 59.423 1.111 RESID 63 (F): CB 39.150 39.150 39.306 -0.156 RESID 63 (F): H 8.155 8.155 7.623 0.532 RESID 64 (S): N 114.881 114.881 117.458 -2.577 RESID 64 (S): HA 4.268 4.268 3.838 0.430 RESID 64 (S): CA 61.588 61.588 61.331 0.257 RESID 64 (S): CB 63.175 63.175 62.825 0.350 RESID 64 (S): H 8.218 8.218 8.057 0.161 RESID 65 (E): N 120.937 120.937 120.739 0.198 RESID 65 (E): HA 4.284 4.284 4.043 0.241 RESID 65 (E): CA 58.211 58.211 58.723 -0.512 RESID 65 (E): CB 28.962 28.962 29.556 -0.594 RESID 65 (E): H 8.067 8.067 7.759 0.308 RESID 66 (L): N 118.904 118.904 118.396 0.508 RESID 66 (L): HA 4.263 4.263 4.071 0.193 RESID 66 (L): CA 57.222 57.222 57.023 0.199 RESID 66 (L): CB 42.325 42.325 41.612 0.713 RESID 66 (L): H 8.003 8.003 7.762 0.241 RESID 67 (T): N 108.190 108.190 112.885 -4.695 RESID 67 (T): HA 4.043 4.043 3.956 0.087 RESID 67 (T): CA 64.579 64.579 65.377 -0.798 RESID 67 (T): CB 69.410 69.410 68.348 1.062 RESID 67 (T): H 7.783 7.783 7.252 0.531 RESID 68 (G): N 108.141 108.141 107.547 0.594 RESID 68 (G): CA 46.244 46.244 45.364 0.880 RESID 68 (G): H 7.964 7.964 7.483 0.481 RESID 69 (L): N 120.124 120.124 121.085 -0.961 RESID 69 (L): HA 4.352 4.352 4.650 -0.298 RESID 69 (L): CA 56.486 56.486 55.885 0.601 RESID 69 (L): CB 42.374 42.374 42.715 -0.341 RESID 69 (L): H 7.749 7.749 7.530 0.219 RESID 70 (V): N 115.546 115.546 118.309 -2.763 RESID 70 (V): HA 3.935 3.935 3.933 0.002 RESID 70 (V): CA 63.630 63.630 64.745 -1.115 RESID 70 (V): CB 32.264 32.264 32.284 -0.020 RESID 70 (V): H 7.607 7.607 7.566 0.041 RESID 71 (F): N 119.035 119.035 115.834 3.201 RESID 71 (F): HA 4.558 4.558 4.493 0.065 RESID 71 (F): CA 58.547 58.547 58.955 -0.408 RESID 71 (F): CB 39.300 39.300 40.080 -0.780 RESID 71 (F): H 7.618 7.618 7.866 -0.248 RESID 72 (Y): N 118.365 118.365 119.152 -0.787 RESID 72 (Y): HA 4.579 4.579 4.557 0.022 RESID 72 (Y): CA 58.097 58.097 59.216 -1.119 RESID 72 (Y): CB 39.244 39.244 41.184 -1.940 RESID 72 (Y): H 7.740 7.740 7.565 0.175 RESID 73 (L): N 121.184 121.184 121.940 -0.756 RESID 73 (L): HA 4.575 4.575 4.716 -0.141 RESID 73 (L): CA 53.549 53.549 51.767 1.782 RESID 73 (L): CB 42.081 42.081 44.302 -2.221 RESID 73 (L): H 7.713 7.713 7.609 0.104 RESID 74 (P): HA 4.638 4.638 4.702 -0.064 RESID 74 (P): CA 63.204 63.204 62.333 0.871 RESID 74 (P): CB 31.681 31.681 32.539 -0.858 RESID 75 (T): N 113.231 113.231 115.987 -2.756 RESID 75 (T): HA 4.339 4.339 4.060 0.279 RESID 75 (T): CA 62.684 62.684 64.471 -1.787 RESID 75 (T): H 8.217 8.217 8.482 -0.265 RESID 76 (D): N 120.892 120.892 115.885 5.007 RESID 76 (D): HA 4.790 4.790 4.671 0.119 RESID 76 (D): CA 54.239 54.239 53.432 0.807 RESID 76 (D): CB 40.315 40.315 41.631 -1.316 RESID 76 (D): H 8.406 8.406 7.519 0.886 RESID 77 (S): N 115.861 115.861 114.201 1.660 RESID 77 (S): HA 4.345 4.345 4.236 0.109 RESID 77 (S): CA 60.528 60.528 60.311 0.217 RESID 77 (S): CB 63.812 63.812 63.633 0.179 RESID 77 (S): H 8.238 8.238 8.564 -0.326 RESID 78 (G): N 110.440 110.440 106.872 3.568 RESID 78 (G): CA 46.653 46.653 45.163 1.490 RESID 78 (G): H 8.570 8.570 7.748 0.822 RESID 79 (E): N 121.242 121.242 121.370 -0.128 RESID 79 (E): HA 4.320 4.320 4.324 -0.004 RESID 79 (E): CA 58.018 58.018 58.751 -0.732 RESID 79 (E): CB 29.082 29.082 29.718 -0.636 RESID 79 (E): H 8.237 8.237 8.399 -0.162 RESID 80 (K): N 119.708 119.708 118.725 0.983 RESID 80 (K): HA 4.319 4.319 4.199 0.120 RESID 80 (K): CA 57.881 57.881 58.401 -0.520 RESID 80 (K): CB 32.746 32.746 32.182 0.564 RESID 80 (K): H 8.252 8.252 8.332 -0.080 RESID 81 (M): N 119.849 119.849 117.081 2.768 RESID 81 (M): HA 4.367 4.367 4.361 0.006 RESID 81 (M): CA 57.845 57.845 59.399 -1.554 RESID 81 (M): CB 32.658 32.658 32.260 0.398 RESID 81 (M): H 8.419 8.419 8.016 0.403 RESID 82 (T): N 114.947 114.947 113.903 1.044 RESID 82 (T): HA 4.132 4.132 3.948 0.184 RESID 82 (T): CA 65.377 65.377 66.727 -1.350 RESID 82 (T): CB 69.035 69.035 68.456 0.579 RESID 82 (T): H 8.115 8.115 7.775 0.340 RESID 83 (E): N 121.416 121.416 119.053 2.363 RESID 83 (E): HA 4.373 4.373 4.271 0.102 RESID 83 (E): CA 58.064 58.064 58.556 -0.492 RESID 83 (E): CB 28.942 28.942 29.790 -0.848 RESID 83 (E): H 8.336 8.336 7.931 0.405 RESID 84 (S): N 115.783 115.783 114.277 1.506 RESID 84 (S): HA 4.278 4.278 4.615 -0.337 RESID 84 (S): CA 61.685 61.685 60.847 0.838 RESID 84 (S): H 8.191 8.191 7.928 0.263 RESID 85 (K): N 121.318 121.318 121.476 -0.158 RESID 85 (K): HA 4.085 4.085 4.261 -0.176 RESID 85 (K): CA 59.788 59.788 58.600 1.188 RESID 85 (K): CB 32.430 32.430 32.870 -0.440 RESID 85 (K): H 8.113 8.113 8.448 -0.335 RESID 86 (S): N 115.042 115.042 115.456 -0.414 RESID 86 (S): HA 4.389 4.389 4.221 0.168 RESID 86 (S): CA 61.437 61.437 61.623 -0.186 RESID 86 (S): CB 63.116 63.116 63.041 0.075 RESID 86 (S): H 8.066 8.066 7.793 0.273 RESID 87 (V): N 122.920 122.920 120.198 2.722 RESID 87 (V): HA 4.380 4.380 3.812 0.568 RESID 87 (V): CA 66.123 66.123 64.820 1.303 RESID 87 (V): CB 31.379 31.379 31.770 -0.391 RESID 87 (V): H 8.103 8.103 7.784 0.319 RESID 88 (L): N 119.501 119.501 120.289 -0.788 RESID 88 (L): HA 4.122 4.122 3.859 0.263 RESID 88 (L): CA 57.906 57.906 57.703 0.203 RESID 88 (L): CB 41.944 41.944 41.047 0.897 RESID 88 (L): H 8.146 8.146 7.619 0.527 RESID 89 (K): N 120.285 120.285 118.081 2.204 RESID 89 (K): HA 4.095 4.095 4.130 -0.035 RESID 89 (K): CA 59.887 59.887 58.552 1.335 RESID 89 (K): CB 32.226 32.226 32.117 0.109 RESID 89 (K): H 8.245 8.245 7.547 0.698 RESID 90 (S): N 115.131 115.131 113.854 1.277 RESID 90 (S): HA 4.362 4.362 4.346 0.016 RESID 90 (S): CA 61.815 61.815 60.398 1.417 RESID 90 (S): H 8.037 8.037 7.533 0.504 RESID 91 (L): N 120.855 120.855 122.030 -1.175 RESID 91 (L): HA 4.148 4.148 4.136 0.012 RESID 91 (L): CA 58.413 58.413 57.584 0.829 RESID 91 (L): CB 42.175 42.175 41.699 0.476 RESID 91 (L): H 8.445 8.445 7.698 0.747 RESID 92 (T): N 112.933 112.933 115.239 -2.306 RESID 92 (T): HA 3.904 3.904 3.855 0.049 RESID 92 (T): CA 67.390 67.390 66.718 0.672 RESID 92 (T): CB 69.367 69.367 68.175 1.192 RESID 92 (T): H 8.383 8.383 7.578 0.805 RESID 93 (E): N 120.387 120.387 120.266 0.121 RESID 93 (E): CA 59.487 59.487 59.437 0.050 RESID 93 (E): CB 29.145 29.145 29.454 -0.309 RESID 93 (E): H 7.971 7.971 8.296 -0.325 RESID 94 (K): N 118.470 118.470 118.951 -0.481 RESID 94 (K): HA 4.166 4.166 4.208 -0.042 RESID 94 (K): CA 59.046 59.046 57.978 1.068 RESID 94 (K): CB 32.347 32.347 32.423 -0.076 RESID 94 (K): H 7.804 7.804 7.967 -0.163 RESID 95 (L): N 118.397 118.397 120.546 -2.149 RESID 95 (L): HA 4.159 4.159 4.234 -0.075 RESID 95 (L): CA 57.877 57.877 57.090 0.787 RESID 95 (L): CB 41.949 41.949 41.898 0.051 RESID 95 (L): H 8.256 8.256 8.053 0.203 RESID 96 (K): N 117.747 117.747 118.848 -1.101 RESID 96 (K): HA 3.940 3.940 3.971 -0.031 RESID 96 (K): CA 60.282 60.282 59.561 0.721 RESID 96 (K): CB 32.349 32.349 31.752 0.597 RESID 96 (K): H 8.105 8.105 8.385 -0.280 RESID 97 (K): N 116.451 116.451 119.254 -2.803 RESID 97 (K): HA 4.167 4.167 4.222 -0.055 RESID 97 (K): CA 58.543 58.543 57.052 1.491 RESID 97 (K): CB 32.151 32.151 31.819 0.332 RESID 97 (K): H 7.520 7.520 7.749 -0.229 RESID 98 (I): N 117.587 117.587 123.115 -5.528 RESID 98 (I): HA 3.930 3.930 3.872 0.058 RESID 98 (I): CA 64.299 64.299 64.248 0.051 RESID 98 (I): CB 37.749 37.749 38.185 -0.436 RESID 98 (I): H 7.782 7.782 8.535 -0.753 RESID 99 (V): N 116.989 116.989 120.309 -3.320 RESID 99 (V): HA 3.825 3.825 3.675 0.150 RESID 99 (V): CA 65.963 65.963 65.205 0.758 RESID 99 (V): CB 31.482 31.482 31.742 -0.260 RESID 99 (V): H 7.917 7.917 7.542 0.375 RESID 100 (E): N 116.782 116.782 119.408 -2.626 RESID 100 (E): HA 4.213 4.213 4.190 0.023 RESID 100 (E): CA 57.974 57.974 58.095 -0.121 RESID 100 (E): CB 28.923 28.923 30.384 -1.462 RESID 100 (E): H 7.702 7.702 8.255 -0.553 RESID 101 (L): N 118.218 118.218 118.803 -0.585 RESID 101 (L): HA 4.155 4.155 4.375 -0.220 RESID 101 (L): CA 55.736 55.736 56.355 -0.619 RESID 101 (L): CB 43.039 43.039 44.531 -1.492 RESID 101 (L): H 7.751 7.751 7.724 0.027 RESID 102 (I): N 119.412 119.412 116.921 2.491 RESID 102 (I): HA 3.727 3.727 4.428 -0.701 RESID 102 (I): CA 61.809 61.809 59.088 2.721 RESID 102 (I): H 7.559 7.559 8.434 -0.875 RESID 103 (P): HA 4.587 4.587 4.487 0.100 RESID 103 (P): CA 64.289 64.289 64.350 -0.061 RESID 103 (P): CB 31.886 31.886 31.915 -0.029 RESID 104 (S): N 112.794 112.794 113.675 -0.881 RESID 104 (S): HA 4.571 4.571 4.269 0.302 RESID 104 (S): CA 59.286 59.286 59.911 -0.625 RESID 104 (S): CB 63.849 63.849 62.605 1.244 RESID 104 (S): H 8.100 8.100 8.500 -0.400 RESID 105 (T): N 114.655 114.655 113.065 1.590 RESID 105 (T): HA 4.318 4.318 4.210 0.108 RESID 105 (T): CA 64.056 64.056 64.250 -0.194 RESID 105 (T): CB 69.861 69.861 68.424 1.437 RESID 105 (T): H 8.186 8.186 7.620 0.566 RESID 106 (S): N 116.165 116.165 116.985 -0.820 RESID 106 (S): HA 4.344 4.344 4.203 0.141 RESID 106 (S): CA 60.864 60.864 60.939 -0.075 RESID 106 (S): CB 63.462 63.462 63.009 0.453 RESID 106 (S): H 8.200 8.200 7.859 0.341 RESID 107 (S): N 116.732 116.732 116.718 0.014 RESID 107 (S): HA 4.413 4.413 4.318 0.095 RESID 107 (S): CA 60.051 60.051 60.958 -0.907 RESID 107 (S): CB 63.921 63.921 63.471 0.450 RESID 107 (S): H 8.114 8.114 7.675 0.439 RESID 108 (A): N 122.523 122.523 123.079 -0.556 RESID 108 (A): HA 4.434 4.434 4.390 0.044 RESID 108 (A): CA 53.482 53.482 53.487 -0.005 RESID 108 (A): CB 19.331 19.331 18.829 0.502 RESID 108 (A): H 8.022 8.022 7.659 0.363 RESID 109 (V): N 117.146 117.146 121.362 -4.216 RESID 109 (V): HA 3.788 3.788 3.728 0.060 RESID 109 (V): CA 66.835 66.835 68.535 -1.700 RESID 109 (V): H 7.829 7.829 8.383 -0.554 RESID 110 (P): HA 4.480 4.480 4.332 0.148 RESID 110 (P): CA 65.445 65.445 64.994 0.451 RESID 110 (P): CB 31.379 31.379 31.148 0.230 RESID 111 (L): N 117.393 117.393 118.677 -1.284 RESID 111 (L): HA 4.213 4.213 4.244 -0.031 RESID 111 (L): CA 57.782 57.782 56.612 1.170 RESID 111 (L): CB 42.448 42.448 42.036 0.412 RESID 111 (L): H 7.538 7.538 7.602 -0.064 RESID 112 (I): N 117.001 117.001 118.912 -1.911 RESID 112 (I): HA 4.001 4.001 3.840 0.161 RESID 112 (I): CA 64.626 64.626 62.375 2.251 RESID 112 (I): H 8.118 8.118 8.662 -0.544 RESID 113 (G): N 106.840 106.840 109.038 -2.198 RESID 113 (G): CA 47.772 47.772 47.383 0.390 RESID 113 (G): H 8.409 8.409 8.536 -0.127 RESID 114 (K): N 120.736 120.736 121.184 -0.448 RESID 114 (K): HA 4.120 4.120 4.029 0.091 RESID 114 (K): CA 59.138 59.138 58.971 0.167 RESID 114 (K): H 7.847 7.847 7.703 0.144 RESID 115 (Y): N 117.055 117.055 117.637 -0.582 RESID 115 (Y): HA 4.272 4.272 4.599 -0.327 RESID 115 (Y): CA 60.430 60.430 58.385 2.045 RESID 115 (Y): H 7.891 7.891 7.598 0.293 RESID 116 (M): H 8.170 8.170 7.930 0.240 RESID 117 (L): N 117.768 117.768 118.036 -0.268 RESID 117 (L): HA 3.909 3.909 4.010 -0.101 RESID 117 (L): CA 58.594 58.594 57.189 1.405 RESID 117 (L): CB 41.336 41.336 41.696 -0.360 RESID 117 (L): H 7.781 7.781 7.662 0.119 RESID 118 (F): N 118.204 118.204 120.042 -1.838 RESID 118 (F): HA 4.428 4.428 4.240 0.188 RESID 118 (F): CA 60.735 60.735 61.676 -0.941 RESID 118 (F): H 8.024 8.024 7.793 0.231 RESID 119 (T): N 114.941 114.941 115.745 -0.804 RESID 119 (T): HA 3.972 3.972 3.962 0.010 RESID 119 (T): CA 67.518 67.518 67.485 0.033 RESID 119 (T): CB 69.194 69.194 68.540 0.654 RESID 119 (T): H 8.171 8.171 7.989 0.182 RESID 120 (K): N 121.758 121.758 120.776 0.982 RESID 120 (K): HA 3.980 3.980 4.003 -0.023 RESID 120 (K): CA 60.810 60.810 59.653 1.157 RESID 120 (K): CB 32.515 32.515 32.132 0.383 RESID 120 (K): H 8.359 8.359 7.582 0.777 RESID 121 (E): N 117.504 117.504 119.564 -2.060 RESID 121 (E): HA 4.214 4.214 4.095 0.119 RESID 121 (E): CA 59.240 59.240 59.059 0.182 RESID 121 (E): CB 28.383 28.383 29.874 -1.491 RESID 121 (E): H 8.222 8.222 8.114 0.108 RESID 122 (F): N 121.586 121.586 121.644 -0.058 RESID 122 (F): HA 4.294 4.294 4.289 0.005 RESID 122 (F): CA 61.574 61.574 61.202 0.372 RESID 122 (F): CB 39.359 39.359 39.324 0.035 RESID 122 (F): H 8.562 8.562 8.719 -0.157 RESID 123 (V): N 121.558 121.558 120.039 1.519 RESID 123 (V): HA 3.516 3.516 3.697 -0.181 RESID 123 (V): CA 67.608 67.608 66.277 1.331 RESID 123 (V): CB 31.461 31.461 30.619 0.842 RESID 123 (V): H 8.784 8.784 7.890 0.894 RESID 124 (E): N 118.314 118.314 120.845 -2.531 RESID 124 (E): HA 4.042 4.042 3.990 0.052 RESID 124 (E): CA 60.207 60.207 59.237 0.970 RESID 124 (E): CB 28.425 28.425 29.263 -0.838 RESID 124 (E): H 8.564 8.564 8.160 0.404 RESID 125 (S): N 114.779 114.779 114.991 -0.212 RESID 125 (S): HA 4.265 4.265 3.987 0.278 RESID 125 (S): CA 62.342 62.342 61.314 1.028 RESID 125 (S): CB 63.162 63.162 62.566 0.596 RESID 125 (S): H 8.348 8.348 8.058 0.290 RESID 126 (S): N 118.464 118.464 118.320 0.144 RESID 126 (S): HA 4.069 4.069 4.330 -0.261 RESID 126 (S): CA 62.846 62.846 61.817 1.029 RESID 126 (S): H 8.144 8.144 7.758 0.386 RESID 127 (I): N 124.705 124.705 118.410 6.295 RESID 127 (I): HA 3.681 3.681 4.076 -0.395 RESID 127 (I): CA 65.641 65.641 63.848 1.793 RESID 127 (I): CB 38.034 38.034 37.600 0.434 RESID 127 (I): H 8.280 8.280 7.663 0.617 RESID 128 (K): N 119.907 119.907 120.593 -0.686 RESID 128 (K): CA 59.885 59.885 59.346 0.539 RESID 128 (K): CB 32.248 32.248 32.597 -0.349 RESID 128 (K): H 7.741 7.741 7.956 -0.215 RESID 129 (I): N 118.807 118.807 118.101 0.706 RESID 129 (I): HA 4.107 4.107 3.788 0.319 RESID 129 (I): CA 64.392 64.392 64.453 -0.061 RESID 129 (I): CB 38.050 38.050 38.367 -0.317 RESID 129 (I): H 8.215 8.215 7.890 0.325 RESID 130 (T): N 117.328 117.328 112.999 4.329 RESID 130 (T): HA 3.921 3.921 3.888 0.033 RESID 130 (T): CA 68.210 68.210 65.949 2.261 RESID 130 (T): H 7.988 7.988 8.095 -0.107 RESID 131 (E): N 118.968 118.968 121.486 -2.518 RESID 131 (E): HA 3.978 3.978 4.002 -0.024 RESID 131 (E): CA 59.600 59.600 58.915 0.685 RESID 131 (E): H 8.439 8.439 7.774 0.665 RESID 132 (E): N 118.712 118.712 117.471 1.241 RESID 132 (E): HA 4.226 4.226 4.211 0.015 RESID 132 (E): CA 59.267 59.267 58.014 1.253 RESID 132 (E): CB 28.619 28.619 29.857 -1.238 RESID 132 (E): H 7.987 7.987 7.584 0.403 RESID 133 (V): N 120.060 120.060 120.286 -0.226 RESID 133 (V): HA 3.867 3.867 3.875 -0.008 RESID 133 (V): CA 66.330 66.330 64.591 1.739 RESID 133 (V): CB 32.156 32.156 32.407 -0.251 RESID 133 (V): H 8.341 8.341 7.859 0.482 RESID 134 (I): N 119.699 119.699 120.384 -0.685 RESID 134 (I): HA 3.860 3.860 4.026 -0.166 RESID 134 (I): CA 65.184 65.184 61.645 3.539 RESID 134 (I): CB 37.902 37.902 38.021 -0.119 RESID 134 (I): H 8.331 8.331 7.662 0.669 RESID 135 (N): N 117.396 117.396 118.294 -0.898 RESID 135 (N): HA 4.675 4.675 4.662 0.013 RESID 135 (N): CA 55.505 55.505 55.622 -0.117 RESID 135 (N): CB 39.127 39.127 38.678 0.449 RESID 135 (N): H 8.318 8.318 8.206 0.112 RESID 136 (T): N 111.419 111.419 113.501 -2.082 RESID 136 (T): HA 4.308 4.308 4.383 -0.075 RESID 136 (T): CA 63.872 63.872 64.946 -1.074 RESID 136 (T): CB 69.779 69.779 68.998 0.781 RESID 136 (T): H 8.006 8.006 7.697 0.309 RESID 137 (H): N 118.612 118.612 123.961 -5.349 RESID 137 (H): HA 4.703 4.703 4.464 0.239 RESID 137 (H): CA 56.460 56.460 60.125 -3.665 RESID 137 (H): CB 28.712 28.712 30.154 -1.442 RESID 137 (H): H 8.013 8.013 8.197 -0.184 RESID 138 (H): N 118.709 118.709 117.333 1.376 RESID 138 (H): HA 4.826 4.826 4.389 0.437 RESID 138 (H): CA 55.514 55.514 58.372 -2.858 RESID 138 (H): CB 29.246 29.246 30.293 -1.047 RESID 138 (H): H 8.169 8.169 7.596 0.573 RESID 139 (R): N 123.025 123.025 118.997 4.028 RESID 139 (R): HA 4.566 4.566 4.394 0.172 RESID 139 (R): CA 56.394 56.394 56.411 -0.017 RESID 139 (R): CB 31.021 31.021 30.862 0.159 RESID 139 (R): H 8.419 8.419 8.015 0.404 N HA C CA CB H RESID 9 (A): 0.120 0.064 ----- 0.154 -0.086 0.382 RESID 10 (M): 1.046 0.086 ----- -0.237 0.086 0.386 RESID 11 (V): 5.683 0.095 ----- 1.527 0.117 0.759 RESID 12 (I): -0.880 -0.124 ----- 0.758 -0.658 -0.184 RESID 13 (D): -0.017 -0.289 ----- 1.626 -1.687 0.343 RESID 14 (H): -1.980 0.068 ----- 0.181 -1.243 0.335 RESID 15 (I): 0.063 0.031 ----- 0.829 0.092 0.650 RESID 16 (L): -3.497 0.738 ----- -0.263 ----- 0.434 RESID 17 (K): 0.451 0.085 ----- 0.852 0.278 0.174 RESID 18 (C): -1.085 0.046 ----- 0.926 -0.204 -0.060 RESID 19 (V): -1.457 -0.225 ----- 1.388 -0.156 0.632 RESID 20 (F): 0.709 -0.104 ----- 2.246 0.211 -0.035 RESID 21 (D): -1.699 -0.030 ----- 0.348 -0.829 0.851 RESID 22 (K): -1.524 0.083 ----- -0.580 -0.227 0.289 RESID 23 (I): -1.091 0.122 ----- 0.568 ----- 0.686 RESID 24 (C): 1.226 -0.166 ----- 0.740 -0.958 0.518 RESID 25 (K): -2.056 ----- ----- -0.809 0.018 0.474 RESID 26 (I): 0.972 0.367 ----- -0.084 0.047 -0.376 RESID 27 (G): 2.286 ----- ----- 0.167 ----- 1.093 RESID 28 (T): -3.003 0.076 ----- -1.201 0.771 0.241 RESID 29 (E): -0.582 ----- ----- -1.510 -0.205 0.134 RESID 30 (S): -0.100 0.263 ----- -0.075 ----- 0.387 RESID 31 (V): 0.906 0.288 ----- -1.311 0.387 -0.008 RESID 32 (E): 0.152 0.177 ----- -1.536 -0.667 0.744 RESID 33 (A): 0.406 0.033 ----- 0.081 0.576 0.631 RESID 34 (G): -1.196 ----- ----- 0.469 ----- 0.260 RESID 35 (R): -1.906 -0.055 ----- 1.758 0.355 0.422 RESID 36 (L): -2.269 0.110 ----- -0.566 0.162 -0.754 RESID 37 (I): -0.657 0.185 ----- -0.123 0.357 0.299 RESID 38 (E): 1.251 0.243 ----- -1.071 -0.511 0.468 RESID 39 (L): 0.278 0.149 ----- 0.024 0.879 0.360 RESID 40 (S): 1.199 0.141 ----- -0.409 0.462 0.283 RESID 41 (Q): 2.197 0.241 ----- -1.448 0.341 0.059 RESID 42 (E): 5.947 0.073 ----- 0.501 -1.379 0.637 RESID 43 (G): -0.969 ----- ----- -0.556 ----- 0.307 RESID 44 (G): 1.698 ----- ----- 1.935 ----- 0.346 RESID 48 (G): ----- ----- ----- 1.380 ----- ----- RESID 49 (P): ----- -0.006 ----- 1.025 0.408 ----- RESID 50 (L): -1.284 -0.026 ----- 0.145 0.143 0.307 RESID 51 (Y): -2.497 -0.061 ----- 0.440 -0.114 -0.048 RESID 52 (F): -2.105 0.491 ----- 0.024 0.307 0.191 RESID 53 (V): -1.346 0.283 ----- 1.104 -0.445 0.365 RESID 54 (V): -3.613 0.068 ----- -0.306 0.084 0.220 RESID 55 (N): -0.953 0.078 ----- 0.287 1.254 -0.015 RESID 56 (V): -1.479 0.396 ----- -0.340 -0.239 0.574 RESID 57 (I): -1.559 0.220 ----- 0.479 1.143 -0.253 RESID 58 (E): -2.245 0.074 ----- -1.719 ----- 0.343 RESID 59 (P): ----- 0.158 ----- 0.675 0.195 ----- RESID 60 (C): -3.020 0.177 ----- -1.266 -0.828 0.327 RESID 61 (K): 0.873 0.269 ----- -0.622 0.394 0.214 RESID 62 (K): -0.114 ----- ----- -1.133 -0.131 0.038 RESID 63 (F): 2.043 -0.213 ----- 1.111 -0.156 0.532 RESID 64 (S): -2.577 0.430 ----- 0.257 0.350 0.161 RESID 65 (E): 0.198 0.241 ----- -0.512 -0.594 0.308 RESID 66 (L): 0.508 0.193 ----- 0.199 0.713 0.241 RESID 67 (T): -4.695 0.087 ----- -0.798 1.062 0.531 RESID 68 (G): 0.594 ----- ----- 0.880 ----- 0.481 RESID 69 (L): -0.961 -0.298 ----- 0.601 -0.341 0.219 RESID 70 (V): -2.763 0.002 ----- -1.115 -0.020 0.041 RESID 71 (F): 3.201 0.065 ----- -0.408 -0.780 -0.248 RESID 72 (Y): -0.787 0.022 ----- -1.119 -1.940 0.175 RESID 73 (L): -0.756 -0.141 ----- 1.782 -2.221 0.104 RESID 74 (P): ----- -0.064 ----- 0.871 -0.858 ----- RESID 75 (T): -2.756 0.279 ----- -1.787 ----- -0.265 RESID 76 (D): 5.007 0.119 ----- 0.807 -1.316 0.886 RESID 77 (S): 1.660 0.109 ----- 0.217 0.179 -0.326 RESID 78 (G): 3.568 ----- ----- 1.490 ----- 0.822 RESID 79 (E): -0.128 -0.004 ----- -0.732 -0.636 -0.162 RESID 80 (K): 0.983 0.120 ----- -0.520 0.564 -0.080 RESID 81 (M): 2.768 0.006 ----- -1.554 0.398 0.403 RESID 82 (T): 1.044 0.184 ----- -1.350 0.579 0.340 RESID 83 (E): 2.363 0.102 ----- -0.492 -0.848 0.405 RESID 84 (S): 1.506 -0.337 ----- 0.838 ----- 0.263 RESID 85 (K): -0.158 -0.176 ----- 1.188 -0.440 -0.335 RESID 86 (S): -0.414 0.168 ----- -0.186 0.075 0.273 RESID 87 (V): 2.722 0.568 ----- 1.303 -0.391 0.319 RESID 88 (L): -0.788 0.263 ----- 0.203 0.897 0.527 RESID 89 (K): 2.204 -0.035 ----- 1.335 0.109 0.698 RESID 90 (S): 1.277 0.016 ----- 1.417 ----- 0.504 RESID 91 (L): -1.175 0.012 ----- 0.829 0.476 0.747 RESID 92 (T): -2.306 0.049 ----- 0.672 1.192 0.805 RESID 93 (E): 0.121 ----- ----- 0.050 -0.309 -0.325 RESID 94 (K): -0.481 -0.042 ----- 1.068 -0.076 -0.163 RESID 95 (L): -2.149 -0.075 ----- 0.787 0.051 0.203 RESID 96 (K): -1.101 -0.031 ----- 0.721 0.597 -0.280 RESID 97 (K): -2.803 -0.055 ----- 1.491 0.332 -0.229 RESID 98 (I): -5.528 0.058 ----- 0.051 -0.436 -0.753 RESID 99 (V): -3.320 0.150 ----- 0.758 -0.260 0.375 RESID 100 (E): -2.626 0.023 ----- -0.121 -1.462 -0.553 RESID 101 (L): -0.585 -0.220 ----- -0.619 -1.492 0.027 RESID 102 (I): 2.491 -0.701 ----- 2.721 ----- -0.875 RESID 103 (P): ----- 0.100 ----- -0.061 -0.029 ----- RESID 104 (S): -0.881 0.302 ----- -0.625 1.244 -0.400 RESID 105 (T): 1.590 0.108 ----- -0.194 1.437 0.566 RESID 106 (S): -0.820 0.141 ----- -0.075 0.453 0.341 RESID 107 (S): 0.014 0.095 ----- -0.907 0.450 0.439 RESID 108 (A): -0.556 0.044 ----- -0.005 0.502 0.363 RESID 109 (V): -4.216 0.060 ----- -1.700 ----- -0.554 RESID 110 (P): ----- 0.148 ----- 0.451 0.230 ----- RESID 111 (L): -1.284 -0.031 ----- 1.170 0.412 -0.064 RESID 112 (I): -1.911 0.161 ----- 2.251 ----- -0.544 RESID 113 (G): -2.198 ----- ----- 0.390 ----- -0.127 RESID 114 (K): -0.448 0.091 ----- 0.167 ----- 0.144 RESID 115 (Y): -0.582 -0.327 ----- 2.045 ----- 0.293 RESID 116 (M): ----- ----- ----- ----- ----- 0.240 RESID 117 (L): -0.268 -0.101 ----- 1.405 -0.360 0.119 RESID 118 (F): -1.838 0.188 ----- -0.941 ----- 0.231 RESID 119 (T): -0.804 0.010 ----- 0.033 0.654 0.182 RESID 120 (K): 0.982 -0.023 ----- 1.157 0.383 0.777 RESID 121 (E): -2.060 0.119 ----- 0.182 -1.491 0.108 RESID 122 (F): -0.058 0.005 ----- 0.372 0.035 -0.157 RESID 123 (V): 1.519 -0.181 ----- 1.331 0.842 0.894 RESID 124 (E): -2.531 0.052 ----- 0.970 -0.838 0.404 RESID 125 (S): -0.212 0.278 ----- 1.028 0.596 0.290 RESID 126 (S): 0.144 -0.261 ----- 1.029 ----- 0.386 RESID 127 (I): 6.295 -0.395 ----- 1.793 0.434 0.617 RESID 128 (K): -0.686 ----- ----- 0.539 -0.349 -0.215 RESID 129 (I): 0.706 0.319 ----- -0.061 -0.317 0.325 RESID 130 (T): 4.329 0.033 ----- 2.261 ----- -0.107 RESID 131 (E): -2.518 -0.024 ----- 0.685 ----- 0.665 RESID 132 (E): 1.241 0.015 ----- 1.253 -1.238 0.403 RESID 133 (V): -0.226 -0.008 ----- 1.739 -0.251 0.482 RESID 134 (I): -0.685 -0.166 ----- 3.539 -0.119 0.669 RESID 135 (N): -0.898 0.013 ----- -0.117 0.449 0.112 RESID 136 (T): -2.082 -0.075 ----- -1.074 0.781 0.309 RESID 137 (H): -5.349 0.239 ----- -3.665 -1.442 -0.184 RESID 138 (H): 1.376 0.437 ----- -2.858 -1.047 0.573 RESID 139 (R): 4.028 0.172 ----- -0.017 0.159 0.404 DATA CS_STAT_INFO N RMS: 2.167 ppm Count: 121 Average Difference: 0.283 +/- 2.158 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 131 Average Difference: -0.064 +/- 0.210 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: 1.143 ppm Count: 128 Average Difference: -0.231 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 0.733 ppm Count: 104 Average Difference: 0.060 +/- 0.734 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 123 Average Difference: -0.233 +/- 0.373 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.174 0.564 RESID 8 (H): CA 55.776 55.776 56.477 -0.701 RESID 8 (H): CB 29.344 29.344 28.383 0.961 RESID 8 (H): H 8.686 8.686 8.147 0.539 RESID 9 (A): N 124.079 124.079 122.179 1.900 RESID 9 (A): HA 4.387 4.387 4.173 0.214 RESID 9 (A): CA 53.287 53.287 52.665 0.622 RESID 9 (A): CB 19.175 19.175 19.758 -0.583 RESID 9 (A): H 8.457 8.457 7.975 0.482 RESID 10 (M): N 120.430 120.430 118.981 1.449 RESID 10 (M): HA 4.390 4.390 4.234 0.156 RESID 10 (M): CA 57.753 57.753 58.275 -0.522 RESID 10 (M): CB 32.355 32.355 32.902 -0.547 RESID 10 (M): H 8.545 8.545 8.358 0.187 RESID 11 (V): N 119.159 119.159 113.372 5.787 RESID 11 (V): HA 4.016 4.016 3.924 0.092 RESID 11 (V): CA 65.271 65.271 64.913 0.358 RESID 11 (V): CB 31.611 31.611 31.411 0.200 RESID 11 (V): H 8.339 8.339 7.972 0.367 RESID 12 (I): N 119.461 119.461 119.788 -0.327 RESID 12 (I): HA 3.953 3.953 3.993 -0.040 RESID 12 (I): CA 64.334 64.334 62.783 1.551 RESID 12 (I): CB 37.496 37.496 38.182 -0.686 RESID 12 (I): H 7.705 7.705 7.636 0.069 RESID 13 (D): N 119.460 119.460 119.885 -0.425 RESID 13 (D): HA 4.384 4.384 4.565 -0.181 RESID 13 (D): CA 57.524 57.524 56.149 1.375 RESID 13 (D): CB 39.412 39.412 41.006 -1.594 RESID 13 (D): H 8.172 8.172 7.806 0.366 RESID 14 (H): N 116.421 116.421 118.071 -1.650 RESID 14 (H): HA 4.540 4.540 4.512 0.028 RESID 14 (H): CA 58.748 58.748 59.577 -0.829 RESID 14 (H): CB 28.652 28.652 30.264 -1.612 RESID 14 (H): H 8.138 8.138 7.995 0.143 RESID 15 (I): N 119.970 119.970 120.391 -0.421 RESID 15 (I): HA 3.808 3.808 3.757 0.051 RESID 15 (I): CA 65.404 65.404 64.767 0.637 RESID 15 (I): CB 37.787 37.787 37.763 0.024 RESID 15 (I): H 8.224 8.224 7.625 0.600 RESID 16 (L): N 118.635 118.635 121.540 -2.905 RESID 16 (L): HA 3.992 3.992 4.170 -0.178 RESID 16 (L): CA 58.786 58.786 59.132 -0.346 RESID 16 (L): H 8.480 8.480 7.726 0.754 RESID 17 (K): N 118.257 118.257 117.305 0.952 RESID 17 (K): HA 4.094 4.094 3.970 0.124 RESID 17 (K): CA 59.882 59.882 59.202 0.680 RESID 17 (K): CB 32.216 32.216 31.771 0.445 RESID 17 (K): H 8.098 8.098 7.961 0.137 RESID 18 (C): N 117.220 117.220 118.755 -1.535 RESID 18 (C): HA 4.329 4.329 4.219 0.110 RESID 18 (C): CA 63.218 63.218 62.436 0.782 RESID 18 (C): CB 26.822 26.822 27.604 -0.782 RESID 18 (C): H 7.899 7.899 7.975 -0.076 RESID 19 (V): N 118.929 118.929 119.738 -0.809 RESID 19 (V): HA 3.725 3.725 3.975 -0.250 RESID 19 (V): CA 67.080 67.080 65.023 2.057 RESID 19 (V): CB 32.057 32.057 32.227 -0.170 RESID 19 (V): H 8.352 8.352 7.575 0.777 RESID 20 (F): N 120.244 120.244 119.321 0.923 RESID 20 (F): HA 4.274 4.274 4.378 -0.104 RESID 20 (F): CA 61.626 61.626 58.857 2.769 RESID 20 (F): CB 39.080 39.080 39.086 -0.006 RESID 20 (F): H 8.791 8.791 8.822 -0.031 RESID 21 (D): N 118.761 118.761 120.109 -1.348 RESID 21 (D): HA 4.363 4.363 4.382 -0.019 RESID 21 (D): CA 57.517 57.517 56.910 0.607 RESID 21 (D): CB 40.068 40.068 40.697 -0.629 RESID 21 (D): H 8.705 8.705 7.835 0.870 RESID 22 (K): N 118.200 118.200 119.008 -0.808 RESID 22 (K): HA 4.194 4.194 3.909 0.284 RESID 22 (K): CA 58.593 58.593 59.205 -0.612 RESID 22 (K): CB 32.299 32.299 32.017 0.282 RESID 22 (K): H 7.810 7.810 7.641 0.169 RESID 23 (I): N 118.534 118.534 118.740 -0.206 RESID 23 (I): HA 3.781 3.781 3.746 0.035 RESID 23 (I): CA 65.096 65.096 64.939 0.157 RESID 23 (I): H 8.351 8.351 7.930 0.421 RESID 24 (C): N 117.155 117.155 115.134 2.021 RESID 24 (C): HA 4.049 4.049 4.172 -0.123 RESID 24 (C): CA 63.499 63.499 61.994 1.505 RESID 24 (C): CB 26.626 26.626 27.591 -0.965 RESID 24 (C): H 8.203 8.203 7.789 0.414 RESID 25 (K): N 119.995 119.995 121.676 -1.681 RESID 25 (K): CA 58.762 58.762 59.506 -0.744 RESID 25 (K): CB 32.385 32.385 32.250 0.135 RESID 25 (K): H 7.760 7.760 7.418 0.342 RESID 26 (I): N 119.168 119.168 117.768 1.400 RESID 26 (I): HA 3.974 3.974 3.958 0.016 RESID 26 (I): CA 64.106 64.106 62.204 1.902 RESID 26 (I): CB 37.556 37.556 38.041 -0.485 RESID 26 (I): H 8.055 8.055 7.719 0.336 RESID 27 (G): N 108.257 108.257 107.266 0.991 RESID 27 (G): CA 46.989 46.989 46.916 0.073 RESID 27 (G): H 8.568 8.568 7.830 0.738 RESID 28 (T): N 112.727 112.727 116.419 -3.692 RESID 28 (T): HA 3.912 3.912 4.094 -0.182 RESID 28 (T): CA 64.717 64.717 66.228 -1.512 RESID 28 (T): CB 69.375 69.375 68.932 0.443 RESID 28 (T): H 8.059 8.059 7.386 0.673 RESID 29 (E): N 120.068 120.068 121.304 -1.236 RESID 29 (E): CA 57.604 57.604 58.912 -1.308 RESID 29 (E): CB 29.093 29.093 29.226 -0.133 RESID 29 (E): H 8.113 8.113 8.223 -0.110 RESID 30 (S): N 114.882 114.882 114.235 0.647 RESID 30 (S): HA 4.374 4.374 4.026 0.348 RESID 30 (S): CA 60.353 60.353 60.843 -0.490 RESID 30 (S): H 8.060 8.060 7.508 0.552 RESID 31 (V): N 122.098 122.098 121.169 0.929 RESID 31 (V): HA 4.017 4.017 3.755 0.262 RESID 31 (V): CA 64.627 64.627 65.530 -0.903 RESID 31 (V): CB 31.985 31.985 31.295 0.690 RESID 31 (V): H 8.127 8.127 7.438 0.689 RESID 32 (E): N 120.280 120.280 120.481 -0.201 RESID 32 (E): HA 4.318 4.318 4.127 0.191 RESID 32 (E): CA 57.887 57.887 59.169 -1.282 RESID 32 (E): CB 28.653 28.653 29.411 -0.758 RESID 32 (E): H 8.243 8.243 7.398 0.845 RESID 33 (A): N 121.715 121.715 121.208 0.507 RESID 33 (A): HA 4.189 4.189 4.026 0.163 RESID 33 (A): CA 54.724 54.724 54.482 0.242 RESID 33 (A): CB 18.728 18.728 17.701 1.026 RESID 33 (A): H 8.218 8.218 7.445 0.773 RESID 34 (G): N 104.656 104.656 105.711 -1.055 RESID 34 (G): CA 47.074 47.074 46.537 0.537 RESID 34 (G): H 8.308 8.308 7.879 0.429 RESID 35 (R): N 119.958 119.958 121.732 -1.774 RESID 35 (R): HA 4.276 4.276 4.409 -0.133 RESID 35 (R): CA 58.025 58.025 56.244 1.781 RESID 35 (R): CB 30.289 30.289 29.883 0.406 RESID 35 (R): H 7.975 7.975 7.517 0.458 RESID 36 (L): N 118.931 118.931 121.205 -2.274 RESID 36 (L): HA 4.224 4.224 4.136 0.088 RESID 36 (L): CA 57.803 57.803 57.932 -0.129 RESID 36 (L): CB 42.193 42.193 41.847 0.346 RESID 36 (L): H 7.958 7.958 8.612 -0.654 RESID 37 (I): N 118.087 118.087 118.812 -0.725 RESID 37 (I): HA 3.931 3.931 3.768 0.163 RESID 37 (I): CA 63.859 63.859 63.880 -0.021 RESID 37 (I): CB 38.039 38.039 37.758 0.281 RESID 37 (I): H 7.904 7.904 7.640 0.264 RESID 38 (E): N 120.989 120.989 120.116 0.873 RESID 38 (E): HA 4.231 4.231 3.966 0.265 RESID 38 (E): CA 58.445 58.445 59.734 -1.289 RESID 38 (E): CB 29.011 29.011 29.502 -0.491 RESID 38 (E): H 8.041 8.041 7.552 0.489 RESID 39 (L): N 120.111 120.111 118.835 1.276 RESID 39 (L): HA 4.271 4.271 4.141 0.130 RESID 39 (L): CA 57.411 57.411 57.379 0.032 RESID 39 (L): CB 42.295 42.295 40.937 1.359 RESID 39 (L): H 8.173 8.173 7.786 0.387 RESID 40 (S): N 113.806 113.806 113.030 0.776 RESID 40 (S): HA 4.312 4.312 4.217 0.095 RESID 40 (S): CA 60.406 60.406 60.698 -0.292 RESID 40 (S): CB 63.646 63.646 63.342 0.304 RESID 40 (S): H 8.031 8.031 7.607 0.424 RESID 41 (Q): N 120.139 120.139 119.045 1.094 RESID 41 (Q): HA 4.396 4.396 4.217 0.179 RESID 41 (Q): CA 56.601 56.601 57.704 -1.103 RESID 41 (Q): CB 29.385 29.385 29.627 -0.242 RESID 41 (Q): H 7.956 7.956 7.649 0.307 RESID 42 (E): N 119.728 119.728 116.847 2.881 RESID 42 (E): HA 4.373 4.373 4.445 -0.072 RESID 42 (E): CA 57.089 57.089 56.654 0.435 RESID 42 (E): CB 29.355 29.355 29.854 -0.499 RESID 42 (E): H 8.114 8.114 8.468 -0.354 RESID 43 (G): N 108.655 108.655 106.904 1.751 RESID 43 (G): CA 45.623 45.623 45.382 0.242 RESID 43 (G): H 8.325 8.325 7.569 0.756 RESID 44 (G): N 107.872 107.872 109.175 -1.303 RESID 44 (G): CA 45.487 45.487 44.218 1.269 RESID 44 (G): H 8.105 8.105 8.012 0.093 RESID 48 (G): CA 45.395 45.395 43.624 1.771 RESID 49 (P): HA 4.469 4.469 4.528 -0.059 RESID 49 (P): CA 65.430 65.430 64.578 0.852 RESID 49 (P): CB 32.321 32.321 31.964 0.357 RESID 50 (L): N 116.864 116.864 117.912 -1.048 RESID 50 (L): HA 4.202 4.202 4.390 -0.188 RESID 50 (L): CA 57.549 57.549 55.711 1.838 RESID 50 (L): CB 41.699 41.699 40.166 1.533 RESID 50 (L): H 8.336 8.336 8.162 0.174 RESID 51 (Y): N 118.433 118.433 122.135 -3.702 RESID 51 (Y): HA 4.165 4.165 4.122 0.043 RESID 51 (Y): CA 61.034 61.034 61.822 -0.788 RESID 51 (Y): CB 38.484 38.484 38.324 0.160 RESID 51 (Y): H 7.765 7.765 7.745 0.020 RESID 52 (F): N 117.945 117.945 119.768 -1.823 RESID 52 (F): HA 4.260 4.260 3.828 0.432 RESID 52 (F): CA 61.251 61.251 61.142 0.109 RESID 52 (F): CB 39.319 39.319 39.029 0.290 RESID 52 (F): H 7.873 7.873 7.959 -0.086 RESID 53 (V): N 117.468 117.468 118.429 -0.961 RESID 53 (V): HA 3.652 3.652 3.062 0.590 RESID 53 (V): CA 66.298 66.298 65.906 0.392 RESID 53 (V): CB 31.810 31.810 30.888 0.922 RESID 53 (V): H 7.864 7.864 7.408 0.456 RESID 54 (V): N 116.929 116.929 120.882 -3.953 RESID 54 (V): HA 3.702 3.702 3.638 0.064 RESID 54 (V): CA 66.067 66.067 66.363 -0.296 RESID 54 (V): CB 31.801 31.801 31.537 0.265 RESID 54 (V): H 7.958 7.958 8.159 -0.201 RESID 55 (N): N 115.543 115.543 118.009 -2.466 RESID 55 (N): HA 4.630 4.630 4.440 0.190 RESID 55 (N): CA 55.460 55.460 55.579 -0.119 RESID 55 (N): CB 39.929 39.929 38.816 1.113 RESID 55 (N): H 7.823 7.823 7.899 -0.076 RESID 56 (V): N 116.125 116.125 119.810 -3.685 RESID 56 (V): HA 4.097 4.097 3.758 0.339 RESID 56 (V): CA 64.139 64.139 64.869 -0.730 RESID 56 (V): CB 32.003 32.003 31.875 0.127 RESID 56 (V): H 7.664 7.664 7.532 0.132 RESID 57 (I): N 116.872 116.872 118.615 -1.743 RESID 57 (I): HA 4.009 4.009 3.771 0.238 RESID 57 (I): CA 63.550 63.550 63.229 0.321 RESID 57 (I): CB 37.763 37.763 36.615 1.148 RESID 57 (I): H 7.587 7.587 8.059 -0.472 RESID 58 (E): N 118.190 118.190 120.427 -2.237 RESID 58 (E): HA 4.199 4.199 4.115 0.084 RESID 58 (E): CA 60.305 60.305 61.545 -1.240 RESID 58 (E): H 8.114 8.114 7.608 0.506 RESID 59 (P): HA 4.509 4.509 4.348 0.161 RESID 59 (P): CA 65.562 65.562 64.824 0.738 RESID 59 (P): CB 31.466 31.466 31.247 0.219 RESID 60 (C): N 115.035 115.035 117.936 -2.901 RESID 60 (C): HA 4.268 4.268 4.142 0.126 RESID 60 (C): CA 62.113 62.113 63.144 -1.031 RESID 60 (C): CB 26.990 26.990 27.875 -0.885 RESID 60 (C): H 7.913 7.913 7.543 0.370 RESID 61 (K): N 121.184 121.184 120.470 0.714 RESID 61 (K): HA 4.272 4.272 3.981 0.291 RESID 61 (K): CA 59.089 59.089 59.635 -0.546 RESID 61 (K): CB 32.428 32.428 32.243 0.185 RESID 61 (K): H 8.197 8.197 7.923 0.274 RESID 62 (K): N 118.253 118.253 118.531 -0.278 RESID 62 (K): CA 57.844 57.844 59.018 -1.174 RESID 62 (K): CB 32.090 32.090 32.336 -0.246 RESID 62 (K): H 7.982 7.982 7.987 -0.005 RESID 63 (F): N 118.763 118.763 118.765 -0.002 RESID 63 (F): HA 4.255 4.255 4.486 -0.231 RESID 63 (F): CA 60.534 60.534 59.505 1.029 RESID 63 (F): CB 39.150 39.150 39.344 -0.194 RESID 63 (F): H 8.155 8.155 7.627 0.528 RESID 64 (S): N 114.881 114.881 116.893 -2.012 RESID 64 (S): HA 4.268 4.268 3.765 0.503 RESID 64 (S): CA 61.588 61.588 61.373 0.215 RESID 64 (S): CB 63.175 63.175 62.790 0.385 RESID 64 (S): H 8.218 8.218 8.075 0.143 RESID 65 (E): N 120.937 120.937 120.707 0.230 RESID 65 (E): HA 4.284 4.284 3.956 0.328 RESID 65 (E): CA 58.211 58.211 58.646 -0.435 RESID 65 (E): CB 28.962 28.962 29.315 -0.353 RESID 65 (E): H 8.067 8.067 7.731 0.336 RESID 66 (L): N 118.904 118.904 118.080 0.824 RESID 66 (L): HA 4.263 4.263 4.094 0.169 RESID 66 (L): CA 57.222 57.222 57.947 -0.724 RESID 66 (L): CB 42.325 42.325 41.389 0.936 RESID 66 (L): H 8.003 8.003 8.039 -0.036 RESID 67 (T): N 108.190 108.190 109.872 -1.682 RESID 67 (T): HA 4.043 4.043 4.166 -0.123 RESID 67 (T): CA 64.579 64.579 65.040 -0.461 RESID 67 (T): CB 69.410 69.410 67.929 1.481 RESID 67 (T): H 7.783 7.783 7.190 0.593 RESID 68 (G): N 108.141 108.141 109.028 -0.887 RESID 68 (G): CA 46.244 46.244 45.238 1.006 RESID 68 (G): H 7.964 7.964 7.531 0.433 RESID 69 (L): N 120.124 120.124 121.052 -0.928 RESID 69 (L): HA 4.352 4.352 4.726 -0.374 RESID 69 (L): CA 56.486 56.486 55.925 0.561 RESID 69 (L): CB 42.374 42.374 42.507 -0.133 RESID 69 (L): H 7.749 7.749 7.532 0.217 RESID 70 (V): N 115.546 115.546 118.458 -2.912 RESID 70 (V): HA 3.935 3.935 3.945 -0.010 RESID 70 (V): CA 63.630 63.630 64.897 -1.267 RESID 70 (V): CB 32.264 32.264 32.217 0.047 RESID 70 (V): H 7.607 7.607 7.665 -0.058 RESID 71 (F): N 119.035 119.035 115.812 3.223 RESID 71 (F): HA 4.558 4.558 4.478 0.080 RESID 71 (F): CA 58.547 58.547 59.201 -0.654 RESID 71 (F): CB 39.300 39.300 39.651 -0.351 RESID 71 (F): H 7.618 7.618 7.766 -0.148 RESID 72 (Y): N 118.365 118.365 118.912 -0.547 RESID 72 (Y): HA 4.579 4.579 4.540 0.039 RESID 72 (Y): CA 58.097 58.097 58.737 -0.640 RESID 72 (Y): CB 39.244 39.244 40.892 -1.648 RESID 72 (Y): H 7.740 7.740 7.975 -0.235 RESID 73 (L): N 121.184 121.184 119.482 1.702 RESID 73 (L): HA 4.575 4.575 4.747 -0.172 RESID 73 (L): CA 53.549 53.549 51.948 1.601 RESID 73 (L): CB 42.081 42.081 43.419 -1.337 RESID 73 (L): H 7.713 7.713 7.505 0.208 RESID 74 (P): HA 4.638 4.638 4.625 0.013 RESID 74 (P): CA 63.204 63.204 62.711 0.493 RESID 74 (P): CB 31.681 31.681 32.344 -0.663 RESID 75 (T): N 113.231 113.231 115.965 -2.734 RESID 75 (T): HA 4.339 4.339 4.696 -0.357 RESID 75 (T): CA 62.684 62.684 62.079 0.605 RESID 75 (T): H 8.217 8.217 8.216 0.001 RESID 76 (D): N 120.892 120.892 119.795 1.097 RESID 76 (D): HA 4.790 4.790 4.634 0.156 RESID 76 (D): CA 54.239 54.239 53.717 0.522 RESID 76 (D): CB 40.315 40.315 42.874 -2.559 RESID 76 (D): H 8.406 8.406 7.641 0.765 RESID 77 (S): N 115.861 115.861 115.257 0.604 RESID 77 (S): HA 4.345 4.345 4.220 0.125 RESID 77 (S): CA 60.528 60.528 59.098 1.430 RESID 77 (S): CB 63.812 63.812 63.429 0.383 RESID 77 (S): H 8.238 8.238 8.552 -0.314 RESID 78 (G): N 110.440 110.440 105.907 4.533 RESID 78 (G): CA 46.653 46.653 45.044 1.609 RESID 78 (G): H 8.570 8.570 7.706 0.864 RESID 79 (E): N 121.242 121.242 121.670 -0.428 RESID 79 (E): HA 4.320 4.320 4.069 0.251 RESID 79 (E): CA 58.018 58.018 59.810 -1.792 RESID 79 (E): CB 29.082 29.082 29.756 -0.673 RESID 79 (E): H 8.237 8.237 8.538 -0.301 RESID 80 (K): N 119.708 119.708 118.734 0.974 RESID 80 (K): HA 4.319 4.319 4.286 0.033 RESID 80 (K): CA 57.881 57.881 58.126 -0.245 RESID 80 (K): CB 32.746 32.746 31.815 0.931 RESID 80 (K): H 8.252 8.252 8.518 -0.266 RESID 81 (M): N 119.849 119.849 118.299 1.550 RESID 81 (M): HA 4.367 4.367 4.284 0.083 RESID 81 (M): CA 57.845 57.845 59.254 -1.409 RESID 81 (M): CB 32.658 32.658 32.179 0.479 RESID 81 (M): H 8.419 8.419 7.785 0.634 RESID 82 (T): N 114.947 114.947 113.794 1.153 RESID 82 (T): HA 4.132 4.132 3.943 0.189 RESID 82 (T): CA 65.377 65.377 66.779 -1.402 RESID 82 (T): CB 69.035 69.035 68.672 0.363 RESID 82 (T): H 8.115 8.115 8.325 -0.210 RESID 83 (E): N 121.416 121.416 118.128 3.288 RESID 83 (E): HA 4.373 4.373 4.382 -0.009 RESID 83 (E): CA 58.064 58.064 58.220 -0.156 RESID 83 (E): CB 28.942 28.942 29.657 -0.715 RESID 83 (E): H 8.336 8.336 7.962 0.374 RESID 84 (S): N 115.783 115.783 114.899 0.884 RESID 84 (S): HA 4.278 4.278 4.689 -0.411 RESID 84 (S): CA 61.685 61.685 60.367 1.318 RESID 84 (S): H 8.191 8.191 8.015 0.176 RESID 85 (K): N 121.318 121.318 122.463 -1.145 RESID 85 (K): HA 4.085 4.085 4.169 -0.084 RESID 85 (K): CA 59.788 59.788 59.413 0.375 RESID 85 (K): CB 32.430 32.430 32.547 -0.117 RESID 85 (K): H 8.113 8.113 8.138 -0.025 RESID 86 (S): N 115.042 115.042 116.027 -0.985 RESID 86 (S): HA 4.389 4.389 4.239 0.150 RESID 86 (S): CA 61.437 61.437 60.965 0.472 RESID 86 (S): CB 63.116 63.116 63.023 0.093 RESID 86 (S): H 8.066 8.066 7.704 0.362 RESID 87 (V): N 122.920 122.920 121.688 1.232 RESID 87 (V): HA 4.380 4.380 3.782 0.598 RESID 87 (V): CA 66.123 66.123 65.528 0.595 RESID 87 (V): CB 31.379 31.379 31.701 -0.322 RESID 87 (V): H 8.103 8.103 7.568 0.535 RESID 88 (L): N 119.501 119.501 119.963 -0.462 RESID 88 (L): HA 4.122 4.122 3.757 0.365 RESID 88 (L): CA 57.906 57.906 57.614 0.292 RESID 88 (L): CB 41.944 41.944 41.350 0.594 RESID 88 (L): H 8.146 8.146 7.587 0.559 RESID 89 (K): N 120.285 120.285 117.636 2.649 RESID 89 (K): HA 4.095 4.095 4.124 -0.029 RESID 89 (K): CA 59.887 59.887 58.910 0.978 RESID 89 (K): CB 32.226 32.226 32.480 -0.254 RESID 89 (K): H 8.245 8.245 7.567 0.678 RESID 90 (S): N 115.131 115.131 113.718 1.413 RESID 90 (S): HA 4.362 4.362 4.398 -0.036 RESID 90 (S): CA 61.815 61.815 59.910 1.905 RESID 90 (S): H 8.037 8.037 7.577 0.460 RESID 91 (L): N 120.855 120.855 121.992 -1.137 RESID 91 (L): HA 4.148 4.148 4.119 0.029 RESID 91 (L): CA 58.413 58.413 57.518 0.895 RESID 91 (L): CB 42.175 42.175 42.073 0.102 RESID 91 (L): H 8.445 8.445 7.889 0.556 RESID 92 (T): N 112.933 112.933 115.080 -2.147 RESID 92 (T): HA 3.904 3.904 3.910 -0.006 RESID 92 (T): CA 67.390 67.390 66.317 1.073 RESID 92 (T): CB 69.367 69.367 68.204 1.163 RESID 92 (T): H 8.383 8.383 7.592 0.791 RESID 93 (E): N 120.387 120.387 121.268 -0.881 RESID 93 (E): CA 59.487 59.487 59.726 -0.239 RESID 93 (E): CB 29.145 29.145 29.400 -0.255 RESID 93 (E): H 7.971 7.971 8.396 -0.425 RESID 94 (K): N 118.470 118.470 117.925 0.545 RESID 94 (K): HA 4.166 4.166 4.029 0.137 RESID 94 (K): CA 59.046 59.046 59.200 -0.154 RESID 94 (K): CB 32.347 32.347 32.198 0.149 RESID 94 (K): H 7.804 7.804 7.742 0.062 RESID 95 (L): N 118.397 118.397 119.406 -1.009 RESID 95 (L): HA 4.159 4.159 4.340 -0.181 RESID 95 (L): CA 57.877 57.877 57.291 0.586 RESID 95 (L): CB 41.949 41.949 42.282 -0.333 RESID 95 (L): H 8.256 8.256 7.840 0.416 RESID 96 (K): N 117.747 117.747 119.384 -1.637 RESID 96 (K): HA 3.940 3.940 3.959 -0.019 RESID 96 (K): CA 60.282 60.282 59.735 0.547 RESID 96 (K): CB 32.349 32.349 31.997 0.352 RESID 96 (K): H 8.105 8.105 8.458 -0.353 RESID 97 (K): N 116.451 116.451 119.034 -2.583 RESID 97 (K): HA 4.167 4.167 4.194 -0.027 RESID 97 (K): CA 58.543 58.543 57.119 1.424 RESID 97 (K): CB 32.151 32.151 31.933 0.218 RESID 97 (K): H 7.520 7.520 7.925 -0.405 RESID 98 (I): N 117.587 117.587 122.753 -5.166 RESID 98 (I): HA 3.930 3.930 3.862 0.068 RESID 98 (I): CA 64.299 64.299 63.913 0.386 RESID 98 (I): CB 37.749 37.749 37.992 -0.242 RESID 98 (I): H 7.782 7.782 8.466 -0.684 RESID 99 (V): N 116.989 116.989 120.332 -3.343 RESID 99 (V): HA 3.825 3.825 3.723 0.102 RESID 99 (V): CA 65.963 65.963 65.830 0.133 RESID 99 (V): CB 31.482 31.482 32.088 -0.606 RESID 99 (V): H 7.917 7.917 7.594 0.323 RESID 100 (E): N 116.782 116.782 119.026 -2.244 RESID 100 (E): HA 4.213 4.213 4.197 0.016 RESID 100 (E): CA 57.974 57.974 58.133 -0.159 RESID 100 (E): CB 28.923 28.923 30.312 -1.389 RESID 100 (E): H 7.702 7.702 8.306 -0.604 RESID 101 (L): N 118.218 118.218 120.376 -2.158 RESID 101 (L): HA 4.155 4.155 4.396 -0.241 RESID 101 (L): CA 55.736 55.736 56.480 -0.744 RESID 101 (L): CB 43.039 43.039 44.575 -1.536 RESID 101 (L): H 7.751 7.751 7.787 -0.036 RESID 102 (I): N 119.412 119.412 117.317 2.095 RESID 102 (I): HA 3.727 3.727 4.493 -0.766 RESID 102 (I): CA 61.809 61.809 58.986 2.823 RESID 102 (I): H 7.559 7.559 8.289 -0.730 RESID 103 (P): HA 4.587 4.587 4.357 0.230 RESID 103 (P): CA 64.289 64.289 64.345 -0.056 RESID 103 (P): CB 31.886 31.886 31.812 0.074 RESID 104 (S): N 112.794 112.794 113.447 -0.653 RESID 104 (S): HA 4.571 4.571 4.302 0.269 RESID 104 (S): CA 59.286 59.286 60.552 -1.266 RESID 104 (S): CB 63.849 63.849 62.706 1.143 RESID 104 (S): H 8.100 8.100 8.411 -0.311 RESID 105 (T): N 114.655 114.655 113.415 1.240 RESID 105 (T): HA 4.318 4.318 4.434 -0.116 RESID 105 (T): CA 64.056 64.056 63.809 0.247 RESID 105 (T): CB 69.861 69.861 69.459 0.402 RESID 105 (T): H 8.186 8.186 7.615 0.571 RESID 106 (S): N 116.165 116.165 118.538 -2.373 RESID 106 (S): HA 4.344 4.344 4.126 0.218 RESID 106 (S): CA 60.864 60.864 61.651 -0.787 RESID 106 (S): CB 63.462 63.462 62.355 1.107 RESID 106 (S): H 8.200 8.200 8.083 0.117 RESID 107 (S): N 116.732 116.732 118.611 -1.879 RESID 107 (S): HA 4.413 4.413 4.234 0.179 RESID 107 (S): CA 60.051 60.051 61.134 -1.083 RESID 107 (S): CB 63.921 63.921 63.122 0.799 RESID 107 (S): H 8.114 8.114 8.065 0.049 RESID 108 (A): N 122.523 122.523 122.474 0.049 RESID 108 (A): HA 4.434 4.434 4.367 0.067 RESID 108 (A): CA 53.482 53.482 53.528 -0.046 RESID 108 (A): CB 19.331 19.331 18.765 0.566 RESID 108 (A): H 8.022 8.022 8.032 -0.010 RESID 109 (V): N 117.146 117.146 121.120 -3.974 RESID 109 (V): HA 3.788 3.788 3.747 0.041 RESID 109 (V): CA 66.835 66.835 68.451 -1.616 RESID 109 (V): H 7.829 7.829 8.311 -0.482 RESID 110 (P): HA 4.480 4.480 4.330 0.150 RESID 110 (P): CA 65.445 65.445 65.010 0.435 RESID 110 (P): CB 31.379 31.379 31.260 0.119 RESID 111 (L): N 117.393 117.393 118.712 -1.319 RESID 111 (L): HA 4.213 4.213 4.293 -0.080 RESID 111 (L): CA 57.782 57.782 56.862 0.920 RESID 111 (L): CB 42.448 42.448 42.666 -0.218 RESID 111 (L): H 7.538 7.538 7.476 0.062 RESID 112 (I): N 117.001 117.001 119.455 -2.454 RESID 112 (I): HA 4.001 4.001 4.244 -0.243 RESID 112 (I): CA 64.626 64.626 63.316 1.310 RESID 112 (I): H 8.118 8.118 8.857 -0.739 RESID 113 (G): N 106.840 106.840 108.732 -1.892 RESID 113 (G): CA 47.772 47.772 47.176 0.596 RESID 113 (G): H 8.409 8.409 8.571 -0.162 RESID 114 (K): N 120.736 120.736 121.747 -1.011 RESID 114 (K): HA 4.120 4.120 3.919 0.201 RESID 114 (K): CA 59.138 59.138 58.730 0.409 RESID 114 (K): H 7.847 7.847 7.385 0.462 RESID 115 (Y): N 117.055 117.055 117.442 -0.387 RESID 115 (Y): HA 4.272 4.272 4.616 -0.344 RESID 115 (Y): CA 60.430 60.430 60.516 -0.086 RESID 115 (Y): H 7.891 7.891 7.969 -0.078 RESID 116 (M): H 8.170 8.170 7.591 0.579 RESID 117 (L): N 117.768 117.768 118.331 -0.563 RESID 117 (L): HA 3.909 3.909 4.011 -0.102 RESID 117 (L): CA 58.594 58.594 57.292 1.302 RESID 117 (L): CB 41.336 41.336 41.627 -0.291 RESID 117 (L): H 7.781 7.781 7.674 0.107 RESID 118 (F): N 118.204 118.204 119.648 -1.444 RESID 118 (F): HA 4.428 4.428 4.167 0.261 RESID 118 (F): CA 60.735 60.735 61.503 -0.768 RESID 118 (F): H 8.024 8.024 7.670 0.354 RESID 119 (T): N 114.941 114.941 115.812 -0.871 RESID 119 (T): HA 3.972 3.972 4.127 -0.155 RESID 119 (T): CA 67.518 67.518 66.611 0.907 RESID 119 (T): CB 69.194 69.194 68.753 0.441 RESID 119 (T): H 8.171 8.171 8.113 0.058 RESID 120 (K): N 121.758 121.758 120.756 1.002 RESID 120 (K): HA 3.980 3.980 4.118 -0.138 RESID 120 (K): CA 60.810 60.810 58.742 2.068 RESID 120 (K): CB 32.515 32.515 31.989 0.526 RESID 120 (K): H 8.359 8.359 7.990 0.369 RESID 121 (E): N 117.504 117.504 117.600 -0.096 RESID 121 (E): HA 4.214 4.214 4.249 -0.035 RESID 121 (E): CA 59.240 59.240 58.082 1.158 RESID 121 (E): CB 28.383 28.383 30.012 -1.629 RESID 121 (E): H 8.222 8.222 7.692 0.530 RESID 122 (F): N 121.586 121.586 120.571 1.015 RESID 122 (F): HA 4.294 4.294 4.503 -0.209 RESID 122 (F): CA 61.574 61.574 60.186 1.388 RESID 122 (F): CB 39.359 39.359 40.085 -0.726 RESID 122 (F): H 8.562 8.562 8.096 0.466 RESID 123 (V): N 121.558 121.558 120.395 1.163 RESID 123 (V): HA 3.516 3.516 3.676 -0.160 RESID 123 (V): CA 67.608 67.608 66.592 1.016 RESID 123 (V): CB 31.461 31.461 31.260 0.201 RESID 123 (V): H 8.784 8.784 7.809 0.975 RESID 124 (E): N 118.314 118.314 119.948 -1.634 RESID 124 (E): HA 4.042 4.042 4.018 0.024 RESID 124 (E): CA 60.207 60.207 58.962 1.245 RESID 124 (E): CB 28.425 28.425 29.006 -0.581 RESID 124 (E): H 8.564 8.564 7.908 0.656 RESID 125 (S): N 114.779 114.779 114.556 0.223 RESID 125 (S): HA 4.265 4.265 4.148 0.117 RESID 125 (S): CA 62.342 62.342 60.925 1.417 RESID 125 (S): CB 63.162 63.162 62.453 0.709 RESID 125 (S): H 8.348 8.348 8.264 0.084 RESID 126 (S): N 118.464 118.464 117.711 0.753 RESID 126 (S): HA 4.069 4.069 4.386 -0.317 RESID 126 (S): CA 62.846 62.846 62.276 0.570 RESID 126 (S): H 8.144 8.144 7.861 0.283 RESID 127 (I): N 124.705 124.705 118.678 6.027 RESID 127 (I): HA 3.681 3.681 3.983 -0.302 RESID 127 (I): CA 65.641 65.641 63.694 1.947 RESID 127 (I): CB 38.034 38.034 37.306 0.728 RESID 127 (I): H 8.280 8.280 7.575 0.705 RESID 128 (K): N 119.907 119.907 121.118 -1.211 RESID 128 (K): CA 59.885 59.885 59.395 0.490 RESID 128 (K): CB 32.248 32.248 32.366 -0.118 RESID 128 (K): H 7.741 7.741 7.559 0.182 RESID 129 (I): N 118.807 118.807 117.711 1.096 RESID 129 (I): HA 4.107 4.107 3.825 0.282 RESID 129 (I): CA 64.392 64.392 64.470 -0.078 RESID 129 (I): CB 38.050 38.050 38.418 -0.368 RESID 129 (I): H 8.215 8.215 7.539 0.676 RESID 130 (T): N 117.328 117.328 112.885 4.443 RESID 130 (T): HA 3.921 3.921 3.887 0.034 RESID 130 (T): CA 68.210 68.210 65.776 2.434 RESID 130 (T): H 7.988 7.988 8.081 -0.093 RESID 131 (E): N 118.968 118.968 121.074 -2.106 RESID 131 (E): HA 3.978 3.978 3.986 -0.008 RESID 131 (E): CA 59.600 59.600 59.388 0.212 RESID 131 (E): H 8.439 8.439 7.888 0.551 RESID 132 (E): N 118.712 118.712 118.226 0.486 RESID 132 (E): HA 4.226 4.226 4.218 0.008 RESID 132 (E): CA 59.267 59.267 58.317 0.950 RESID 132 (E): CB 28.619 28.619 30.041 -1.422 RESID 132 (E): H 7.987 7.987 7.423 0.564 RESID 133 (V): N 120.060 120.060 120.713 -0.653 RESID 133 (V): HA 3.867 3.867 3.787 0.080 RESID 133 (V): CA 66.330 66.330 63.834 2.496 RESID 133 (V): CB 32.156 32.156 31.769 0.387 RESID 133 (V): H 8.341 8.341 7.868 0.473 RESID 134 (I): N 119.699 119.699 120.515 -0.816 RESID 134 (I): HA 3.860 3.860 3.940 -0.080 RESID 134 (I): CA 65.184 65.184 62.114 3.070 RESID 134 (I): CB 37.902 37.902 37.677 0.225 RESID 134 (I): H 8.331 8.331 7.722 0.609 RESID 135 (N): N 117.396 117.396 116.638 0.758 RESID 135 (N): HA 4.675 4.675 4.595 0.080 RESID 135 (N): CA 55.505 55.505 55.799 -0.294 RESID 135 (N): CB 39.127 39.127 39.152 -0.025 RESID 135 (N): H 8.318 8.318 8.023 0.295 RESID 136 (T): N 111.419 111.419 113.842 -2.423 RESID 136 (T): HA 4.308 4.308 4.307 0.001 RESID 136 (T): CA 63.872 63.872 65.581 -1.709 RESID 136 (T): CB 69.779 69.779 69.340 0.439 RESID 136 (T): H 8.006 8.006 7.429 0.577 RESID 137 (H): N 118.612 118.612 120.999 -2.387 RESID 137 (H): HA 4.703 4.703 4.280 0.423 RESID 137 (H): CA 56.460 56.460 59.028 -2.568 RESID 137 (H): CB 28.712 28.712 29.691 -0.979 RESID 137 (H): H 8.013 8.013 8.250 -0.237 RESID 138 (H): N 118.709 118.709 116.897 1.812 RESID 138 (H): HA 4.826 4.826 4.226 0.600 RESID 138 (H): CA 55.514 55.514 58.037 -2.523 RESID 138 (H): CB 29.246 29.246 30.452 -1.206 RESID 138 (H): H 8.169 8.169 7.840 0.329 RESID 139 (R): N 123.025 123.025 118.868 4.157 RESID 139 (R): HA 4.566 4.566 3.968 0.598 RESID 139 (R): CA 56.394 56.394 58.302 -1.908 RESID 139 (R): CB 31.021 31.021 30.769 0.252 RESID 139 (R): H 8.419 8.419 8.105 0.314 N HA C CA CB H RESID 9 (A): 1.900 0.214 ----- 0.622 -0.583 0.482 RESID 10 (M): 1.449 0.156 ----- -0.522 -0.547 0.187 RESID 11 (V): 5.787 0.092 ----- 0.358 0.200 0.367 RESID 12 (I): -0.327 -0.040 ----- 1.551 -0.686 0.069 RESID 13 (D): -0.425 -0.181 ----- 1.375 -1.594 0.366 RESID 14 (H): -1.650 0.028 ----- -0.829 -1.612 0.143 RESID 15 (I): -0.421 0.051 ----- 0.637 0.024 0.600 RESID 16 (L): -2.905 -0.178 ----- -0.346 ----- 0.754 RESID 17 (K): 0.952 0.124 ----- 0.680 0.445 0.137 RESID 18 (C): -1.535 0.110 ----- 0.782 -0.782 -0.076 RESID 19 (V): -0.809 -0.250 ----- 2.057 -0.170 0.777 RESID 20 (F): 0.923 -0.104 ----- 2.769 -0.006 -0.031 RESID 21 (D): -1.348 -0.019 ----- 0.607 -0.629 0.870 RESID 22 (K): -0.808 0.284 ----- -0.612 0.282 0.169 RESID 23 (I): -0.206 0.035 ----- 0.157 ----- 0.421 RESID 24 (C): 2.021 -0.123 ----- 1.505 -0.965 0.414 RESID 25 (K): -1.681 ----- ----- -0.744 0.135 0.342 RESID 26 (I): 1.400 0.016 ----- 1.902 -0.485 0.336 RESID 27 (G): 0.991 ----- ----- 0.073 ----- 0.738 RESID 28 (T): -3.692 -0.182 ----- -1.512 0.443 0.673 RESID 29 (E): -1.236 ----- ----- -1.308 -0.133 -0.110 RESID 30 (S): 0.647 0.348 ----- -0.490 ----- 0.552 RESID 31 (V): 0.929 0.262 ----- -0.903 0.690 0.689 RESID 32 (E): -0.201 0.191 ----- -1.282 -0.758 0.845 RESID 33 (A): 0.507 0.163 ----- 0.242 1.026 0.773 RESID 34 (G): -1.055 ----- ----- 0.537 ----- 0.429 RESID 35 (R): -1.774 -0.133 ----- 1.781 0.406 0.458 RESID 36 (L): -2.274 0.088 ----- -0.129 0.346 -0.654 RESID 37 (I): -0.725 0.163 ----- -0.021 0.281 0.264 RESID 38 (E): 0.873 0.265 ----- -1.289 -0.491 0.489 RESID 39 (L): 1.276 0.130 ----- 0.032 1.359 0.387 RESID 40 (S): 0.776 0.095 ----- -0.292 0.304 0.424 RESID 41 (Q): 1.094 0.179 ----- -1.103 -0.242 0.307 RESID 42 (E): 2.881 -0.072 ----- 0.435 -0.499 -0.354 RESID 43 (G): 1.751 ----- ----- 0.242 ----- 0.756 RESID 44 (G): -1.303 ----- ----- 1.269 ----- 0.093 RESID 48 (G): ----- ----- ----- 1.771 ----- ----- RESID 49 (P): ----- -0.059 ----- 0.852 0.357 ----- RESID 50 (L): -1.048 -0.188 ----- 1.838 1.533 0.174 RESID 51 (Y): -3.702 0.043 ----- -0.788 0.160 0.020 RESID 52 (F): -1.823 0.432 ----- 0.109 0.290 -0.086 RESID 53 (V): -0.961 0.590 ----- 0.392 0.922 0.456 RESID 54 (V): -3.953 0.064 ----- -0.296 0.265 -0.201 RESID 55 (N): -2.466 0.190 ----- -0.119 1.113 -0.076 RESID 56 (V): -3.685 0.339 ----- -0.730 0.127 0.132 RESID 57 (I): -1.743 0.238 ----- 0.321 1.148 -0.472 RESID 58 (E): -2.237 0.084 ----- -1.240 ----- 0.506 RESID 59 (P): ----- 0.161 ----- 0.738 0.219 ----- RESID 60 (C): -2.901 0.126 ----- -1.031 -0.885 0.370 RESID 61 (K): 0.714 0.291 ----- -0.546 0.185 0.274 RESID 62 (K): -0.278 ----- ----- -1.174 -0.246 -0.005 RESID 63 (F): -0.002 -0.231 ----- 1.029 -0.194 0.528 RESID 64 (S): -2.012 0.503 ----- 0.215 0.385 0.143 RESID 65 (E): 0.230 0.328 ----- -0.435 -0.353 0.336 RESID 66 (L): 0.824 0.169 ----- -0.724 0.936 -0.036 RESID 67 (T): -1.682 -0.123 ----- -0.461 1.481 0.593 RESID 68 (G): -0.887 ----- ----- 1.006 ----- 0.433 RESID 69 (L): -0.928 -0.374 ----- 0.561 -0.133 0.217 RESID 70 (V): -2.912 -0.010 ----- -1.267 0.047 -0.058 RESID 71 (F): 3.223 0.080 ----- -0.654 -0.351 -0.148 RESID 72 (Y): -0.547 0.039 ----- -0.640 -1.648 -0.235 RESID 73 (L): 1.702 -0.172 ----- 1.601 -1.337 0.208 RESID 74 (P): ----- 0.013 ----- 0.493 -0.663 ----- RESID 75 (T): -2.734 -0.357 ----- 0.605 ----- 0.001 RESID 76 (D): 1.097 0.156 ----- 0.522 -2.559 0.765 RESID 77 (S): 0.604 0.125 ----- 1.430 0.383 -0.314 RESID 78 (G): 4.533 ----- ----- 1.609 ----- 0.864 RESID 79 (E): -0.428 0.251 ----- -1.792 -0.673 -0.301 RESID 80 (K): 0.974 0.033 ----- -0.245 0.931 -0.266 RESID 81 (M): 1.550 0.083 ----- -1.409 0.479 0.634 RESID 82 (T): 1.153 0.189 ----- -1.402 0.363 -0.210 RESID 83 (E): 3.288 -0.009 ----- -0.156 -0.715 0.374 RESID 84 (S): 0.884 -0.411 ----- 1.318 ----- 0.176 RESID 85 (K): -1.145 -0.084 ----- 0.375 -0.117 -0.025 RESID 86 (S): -0.985 0.150 ----- 0.472 0.093 0.362 RESID 87 (V): 1.232 0.598 ----- 0.595 -0.322 0.535 RESID 88 (L): -0.462 0.365 ----- 0.292 0.594 0.559 RESID 89 (K): 2.649 -0.029 ----- 0.978 -0.254 0.678 RESID 90 (S): 1.413 -0.036 ----- 1.905 ----- 0.460 RESID 91 (L): -1.137 0.029 ----- 0.895 0.102 0.556 RESID 92 (T): -2.147 -0.006 ----- 1.073 1.163 0.791 RESID 93 (E): -0.881 ----- ----- -0.239 -0.255 -0.425 RESID 94 (K): 0.545 0.137 ----- -0.154 0.149 0.062 RESID 95 (L): -1.009 -0.181 ----- 0.586 -0.333 0.416 RESID 96 (K): -1.637 -0.019 ----- 0.547 0.352 -0.353 RESID 97 (K): -2.583 -0.027 ----- 1.424 0.218 -0.405 RESID 98 (I): -5.166 0.068 ----- 0.386 -0.242 -0.684 RESID 99 (V): -3.343 0.102 ----- 0.133 -0.606 0.323 RESID 100 (E): -2.244 0.016 ----- -0.159 -1.389 -0.604 RESID 101 (L): -2.158 -0.241 ----- -0.744 -1.536 -0.036 RESID 102 (I): 2.095 -0.766 ----- 2.823 ----- -0.730 RESID 103 (P): ----- 0.230 ----- -0.056 0.074 ----- RESID 104 (S): -0.653 0.269 ----- -1.266 1.143 -0.311 RESID 105 (T): 1.240 -0.116 ----- 0.247 0.402 0.571 RESID 106 (S): -2.373 0.218 ----- -0.787 1.107 0.117 RESID 107 (S): -1.879 0.179 ----- -1.083 0.799 0.049 RESID 108 (A): 0.049 0.067 ----- -0.046 0.566 -0.010 RESID 109 (V): -3.974 0.041 ----- -1.616 ----- -0.482 RESID 110 (P): ----- 0.150 ----- 0.435 0.119 ----- RESID 111 (L): -1.319 -0.080 ----- 0.920 -0.218 0.062 RESID 112 (I): -2.454 -0.243 ----- 1.310 ----- -0.739 RESID 113 (G): -1.892 ----- ----- 0.596 ----- -0.162 RESID 114 (K): -1.011 0.201 ----- 0.409 ----- 0.462 RESID 115 (Y): -0.387 -0.344 ----- -0.086 ----- -0.078 RESID 116 (M): ----- ----- ----- ----- ----- 0.579 RESID 117 (L): -0.563 -0.102 ----- 1.302 -0.291 0.107 RESID 118 (F): -1.444 0.261 ----- -0.768 ----- 0.354 RESID 119 (T): -0.871 -0.155 ----- 0.907 0.441 0.058 RESID 120 (K): 1.002 -0.138 ----- 2.068 0.526 0.369 RESID 121 (E): -0.096 -0.035 ----- 1.158 -1.629 0.530 RESID 122 (F): 1.015 -0.209 ----- 1.388 -0.726 0.466 RESID 123 (V): 1.163 -0.160 ----- 1.016 0.201 0.975 RESID 124 (E): -1.634 0.024 ----- 1.245 -0.581 0.656 RESID 125 (S): 0.223 0.117 ----- 1.417 0.709 0.084 RESID 126 (S): 0.753 -0.317 ----- 0.570 ----- 0.283 RESID 127 (I): 6.027 -0.302 ----- 1.947 0.728 0.705 RESID 128 (K): -1.211 ----- ----- 0.490 -0.118 0.182 RESID 129 (I): 1.096 0.282 ----- -0.078 -0.368 0.676 RESID 130 (T): 4.443 0.034 ----- 2.434 ----- -0.093 RESID 131 (E): -2.106 -0.008 ----- 0.212 ----- 0.551 RESID 132 (E): 0.486 0.008 ----- 0.950 -1.422 0.564 RESID 133 (V): -0.653 0.080 ----- 2.496 0.387 0.473 RESID 134 (I): -0.816 -0.080 ----- 3.070 0.225 0.609 RESID 135 (N): 0.758 0.080 ----- -0.294 -0.025 0.295 RESID 136 (T): -2.423 0.001 ----- -1.709 0.439 0.577 RESID 137 (H): -2.387 0.423 ----- -2.568 -0.979 -0.237 RESID 138 (H): 1.812 0.600 ----- -2.523 -1.206 0.329 RESID 139 (R): 4.157 0.598 ----- -1.908 0.252 0.314 DATA CS_STAT_INFO N RMS: 2.011 ppm Count: 121 Average Difference: 0.308 +/- 1.996 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 131 Average Difference: -0.048 +/- 0.231 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: 1.147 ppm Count: 128 Average Difference: -0.249 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 0.760 ppm Count: 104 Average Difference: 0.034 +/- 0.763 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 123 Average Difference: -0.234 +/- 0.385 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.940 -0.202 RESID 8 (H): CA 55.776 55.776 55.712 0.064 RESID 8 (H): CB 29.344 29.344 30.802 -1.458 RESID 8 (H): H 8.686 8.686 7.976 0.710 RESID 9 (A): N 124.079 124.079 126.784 -2.705 RESID 9 (A): HA 4.387 4.387 4.495 -0.108 RESID 9 (A): CA 53.287 53.287 52.578 0.709 RESID 9 (A): CB 19.175 19.175 20.400 -1.225 RESID 9 (A): H 8.457 8.457 8.458 -0.001 RESID 10 (M): N 120.430 120.430 119.606 0.824 RESID 10 (M): HA 4.390 4.390 4.458 -0.068 RESID 10 (M): CA 57.753 57.753 58.405 -0.652 RESID 10 (M): CB 32.355 32.355 32.676 -0.321 RESID 10 (M): H 8.545 8.545 8.351 0.194 RESID 11 (V): N 119.159 119.159 117.433 1.726 RESID 11 (V): HA 4.016 4.016 3.974 0.042 RESID 11 (V): CA 65.271 65.271 64.436 0.835 RESID 11 (V): CB 31.611 31.611 31.698 -0.087 RESID 11 (V): H 8.339 8.339 7.998 0.341 RESID 12 (I): N 119.461 119.461 119.607 -0.146 RESID 12 (I): HA 3.953 3.953 4.126 -0.173 RESID 12 (I): CA 64.334 64.334 63.250 1.084 RESID 12 (I): CB 37.496 37.496 38.365 -0.869 RESID 12 (I): H 7.705 7.705 7.902 -0.197 RESID 13 (D): N 119.460 119.460 119.982 -0.522 RESID 13 (D): HA 4.384 4.384 4.573 -0.189 RESID 13 (D): CA 57.524 57.524 56.066 1.458 RESID 13 (D): CB 39.412 39.412 41.092 -1.680 RESID 13 (D): H 8.172 8.172 7.880 0.292 RESID 14 (H): N 116.421 116.421 117.558 -1.137 RESID 14 (H): HA 4.540 4.540 4.469 0.071 RESID 14 (H): CA 58.748 58.748 58.978 -0.230 RESID 14 (H): CB 28.652 28.652 29.889 -1.237 RESID 14 (H): H 8.138 8.138 8.154 -0.016 RESID 15 (I): N 119.970 119.970 118.411 1.559 RESID 15 (I): HA 3.808 3.808 4.022 -0.214 RESID 15 (I): CA 65.404 65.404 61.560 3.844 RESID 15 (I): CB 37.787 37.787 37.050 0.737 RESID 15 (I): H 8.224 8.224 7.404 0.820 RESID 16 (L): N 118.635 118.635 122.468 -3.833 RESID 16 (L): HA 3.992 3.992 3.216 0.776 RESID 16 (L): CA 58.786 58.786 58.842 -0.056 RESID 16 (L): H 8.480 8.480 7.628 0.852 RESID 17 (K): N 118.257 118.257 117.874 0.383 RESID 17 (K): HA 4.094 4.094 3.922 0.172 RESID 17 (K): CA 59.882 59.882 59.356 0.526 RESID 17 (K): CB 32.216 32.216 31.735 0.480 RESID 17 (K): H 8.098 8.098 7.991 0.107 RESID 18 (C): N 117.220 117.220 117.667 -0.447 RESID 18 (C): HA 4.329 4.329 4.218 0.111 RESID 18 (C): CA 63.218 63.218 62.710 0.508 RESID 18 (C): CB 26.822 26.822 27.249 -0.427 RESID 18 (C): H 7.899 7.899 7.916 -0.017 RESID 19 (V): N 118.929 118.929 119.856 -0.927 RESID 19 (V): HA 3.725 3.725 3.890 -0.165 RESID 19 (V): CA 67.080 67.080 65.404 1.676 RESID 19 (V): CB 32.057 32.057 32.040 0.017 RESID 19 (V): H 8.352 8.352 7.732 0.620 RESID 20 (F): N 120.244 120.244 119.971 0.273 RESID 20 (F): HA 4.274 4.274 4.357 -0.083 RESID 20 (F): CA 61.626 61.626 59.899 1.727 RESID 20 (F): CB 39.080 39.080 38.820 0.260 RESID 20 (F): H 8.791 8.791 8.618 0.173 RESID 21 (D): N 118.761 118.761 120.411 -1.650 RESID 21 (D): HA 4.363 4.363 4.406 -0.043 RESID 21 (D): CA 57.517 57.517 57.603 -0.086 RESID 21 (D): CB 40.068 40.068 41.020 -0.952 RESID 21 (D): H 8.705 8.705 8.329 0.376 RESID 22 (K): N 118.200 118.200 119.726 -1.526 RESID 22 (K): HA 4.194 4.194 3.969 0.225 RESID 22 (K): CA 58.593 58.593 58.545 0.047 RESID 22 (K): CB 32.299 32.299 31.916 0.383 RESID 22 (K): H 7.810 7.810 7.435 0.375 RESID 23 (I): N 118.534 118.534 119.718 -1.184 RESID 23 (I): HA 3.781 3.781 3.612 0.169 RESID 23 (I): CA 65.096 65.096 65.189 -0.093 RESID 23 (I): H 8.351 8.351 7.514 0.837 RESID 24 (C): N 117.155 117.155 115.515 1.640 RESID 24 (C): HA 4.049 4.049 4.231 -0.182 RESID 24 (C): CA 63.499 63.499 62.724 0.775 RESID 24 (C): CB 26.626 26.626 27.219 -0.593 RESID 24 (C): H 8.203 8.203 7.749 0.454 RESID 25 (K): N 119.995 119.995 122.036 -2.041 RESID 25 (K): CA 58.762 58.762 59.802 -1.040 RESID 25 (K): CB 32.385 32.385 32.272 0.113 RESID 25 (K): H 7.760 7.760 7.173 0.587 RESID 26 (I): N 119.168 119.168 117.397 1.771 RESID 26 (I): HA 3.974 3.974 3.915 0.059 RESID 26 (I): CA 64.106 64.106 62.237 1.869 RESID 26 (I): CB 37.556 37.556 38.273 -0.717 RESID 26 (I): H 8.055 8.055 7.964 0.091 RESID 27 (G): N 108.257 108.257 107.778 0.479 RESID 27 (G): CA 46.989 46.989 47.372 -0.383 RESID 27 (G): H 8.568 8.568 7.955 0.613 RESID 28 (T): N 112.727 112.727 117.585 -4.858 RESID 28 (T): HA 3.912 3.912 3.934 -0.022 RESID 28 (T): CA 64.717 64.717 67.074 -2.357 RESID 28 (T): CB 69.375 69.375 68.672 0.703 RESID 28 (T): H 8.059 8.059 7.604 0.455 RESID 29 (E): N 120.068 120.068 118.563 1.505 RESID 29 (E): CA 57.604 57.604 58.971 -1.367 RESID 29 (E): CB 29.093 29.093 29.203 -0.110 RESID 29 (E): H 8.113 8.113 7.793 0.320 RESID 30 (S): N 114.882 114.882 115.246 -0.364 RESID 30 (S): HA 4.374 4.374 4.102 0.272 RESID 30 (S): CA 60.353 60.353 60.728 -0.376 RESID 30 (S): H 8.060 8.060 7.396 0.664 RESID 31 (V): N 122.098 122.098 121.746 0.352 RESID 31 (V): HA 4.017 4.017 3.678 0.339 RESID 31 (V): CA 64.627 64.627 65.976 -1.349 RESID 31 (V): CB 31.985 31.985 31.499 0.486 RESID 31 (V): H 8.127 8.127 8.171 -0.044 RESID 32 (E): N 120.280 120.280 120.015 0.265 RESID 32 (E): HA 4.318 4.318 4.154 0.165 RESID 32 (E): CA 57.887 57.887 59.219 -1.332 RESID 32 (E): CB 28.653 28.653 29.342 -0.689 RESID 32 (E): H 8.243 8.243 7.610 0.633 RESID 33 (A): N 121.715 121.715 121.467 0.248 RESID 33 (A): HA 4.189 4.189 4.035 0.154 RESID 33 (A): CA 54.724 54.724 54.547 0.177 RESID 33 (A): CB 18.728 18.728 17.870 0.858 RESID 33 (A): H 8.218 8.218 7.487 0.731 RESID 34 (G): N 104.656 104.656 105.612 -0.956 RESID 34 (G): CA 47.074 47.074 46.632 0.442 RESID 34 (G): H 8.308 8.308 7.867 0.441 RESID 35 (R): N 119.958 119.958 120.881 -0.923 RESID 35 (R): HA 4.276 4.276 4.347 -0.071 RESID 35 (R): CA 58.025 58.025 55.380 2.645 RESID 35 (R): CB 30.289 30.289 29.304 0.985 RESID 35 (R): H 7.975 7.975 7.551 0.424 RESID 36 (L): N 118.931 118.931 121.370 -2.439 RESID 36 (L): HA 4.224 4.224 4.204 0.020 RESID 36 (L): CA 57.803 57.803 57.630 0.173 RESID 36 (L): CB 42.193 42.193 41.356 0.837 RESID 36 (L): H 7.958 7.958 8.628 -0.670 RESID 37 (I): N 118.087 118.087 119.100 -1.013 RESID 37 (I): HA 3.931 3.931 3.784 0.147 RESID 37 (I): CA 63.859 63.859 63.599 0.260 RESID 37 (I): CB 38.039 38.039 37.739 0.300 RESID 37 (I): H 7.904 7.904 7.815 0.089 RESID 38 (E): N 120.989 120.989 120.912 0.077 RESID 38 (E): HA 4.231 4.231 3.979 0.252 RESID 38 (E): CA 58.445 58.445 59.659 -1.214 RESID 38 (E): CB 29.011 29.011 29.471 -0.460 RESID 38 (E): H 8.041 8.041 7.565 0.476 RESID 39 (L): N 120.111 120.111 119.859 0.252 RESID 39 (L): HA 4.271 4.271 4.047 0.224 RESID 39 (L): CA 57.411 57.411 57.769 -0.358 RESID 39 (L): CB 42.295 42.295 41.133 1.162 RESID 39 (L): H 8.173 8.173 7.932 0.241 RESID 40 (S): N 113.806 113.806 113.144 0.662 RESID 40 (S): HA 4.312 4.312 4.249 0.063 RESID 40 (S): CA 60.406 60.406 60.761 -0.356 RESID 40 (S): CB 63.646 63.646 63.406 0.240 RESID 40 (S): H 8.031 8.031 7.652 0.379 RESID 41 (Q): N 120.139 120.139 118.878 1.261 RESID 41 (Q): HA 4.396 4.396 4.068 0.328 RESID 41 (Q): CA 56.601 56.601 58.281 -1.680 RESID 41 (Q): CB 29.385 29.385 29.317 0.069 RESID 41 (Q): H 7.956 7.956 7.544 0.412 RESID 42 (E): N 119.728 119.728 115.591 4.137 RESID 42 (E): HA 4.373 4.373 4.337 0.036 RESID 42 (E): CA 57.089 57.089 56.821 0.268 RESID 42 (E): CB 29.355 29.355 30.848 -1.493 RESID 42 (E): H 8.114 8.114 8.031 0.083 RESID 43 (G): N 108.655 108.655 109.630 -0.975 RESID 43 (G): CA 45.623 45.623 46.141 -0.518 RESID 43 (G): H 8.325 8.325 7.963 0.362 RESID 44 (G): N 107.872 107.872 106.482 1.390 RESID 44 (G): CA 45.487 45.487 43.499 1.988 RESID 44 (G): H 8.105 8.105 7.845 0.260 RESID 48 (G): CA 45.395 45.395 43.338 2.057 RESID 49 (P): HA 4.469 4.469 4.522 -0.053 RESID 49 (P): CA 65.430 65.430 64.393 1.037 RESID 49 (P): CB 32.321 32.321 31.979 0.342 RESID 50 (L): N 116.864 116.864 117.970 -1.106 RESID 50 (L): HA 4.202 4.202 4.395 -0.193 RESID 50 (L): CA 57.549 57.549 55.993 1.556 RESID 50 (L): CB 41.699 41.699 40.215 1.484 RESID 50 (L): H 8.336 8.336 8.155 0.181 RESID 51 (Y): N 118.433 118.433 122.146 -3.713 RESID 51 (Y): HA 4.165 4.165 4.145 0.020 RESID 51 (Y): CA 61.034 61.034 61.681 -0.647 RESID 51 (Y): CB 38.484 38.484 38.409 0.075 RESID 51 (Y): H 7.765 7.765 7.814 -0.049 RESID 52 (F): N 117.945 117.945 119.049 -1.104 RESID 52 (F): HA 4.260 4.260 3.858 0.402 RESID 52 (F): CA 61.251 61.251 61.255 -0.004 RESID 52 (F): CB 39.319 39.319 39.103 0.216 RESID 52 (F): H 7.873 7.873 7.926 -0.053 RESID 53 (V): N 117.468 117.468 118.509 -1.041 RESID 53 (V): HA 3.652 3.652 3.380 0.272 RESID 53 (V): CA 66.298 66.298 65.411 0.887 RESID 53 (V): CB 31.810 31.810 32.126 -0.316 RESID 53 (V): H 7.864 7.864 7.339 0.525 RESID 54 (V): N 116.929 116.929 120.812 -3.883 RESID 54 (V): HA 3.702 3.702 3.717 -0.015 RESID 54 (V): CA 66.067 66.067 66.028 0.039 RESID 54 (V): CB 31.801 31.801 31.144 0.657 RESID 54 (V): H 7.958 7.958 8.112 -0.154 RESID 55 (N): N 115.543 115.543 116.855 -1.312 RESID 55 (N): HA 4.630 4.630 4.801 -0.171 RESID 55 (N): CA 55.460 55.460 55.262 0.198 RESID 55 (N): CB 39.929 39.929 38.911 1.018 RESID 55 (N): H 7.823 7.823 8.058 -0.235 RESID 56 (V): N 116.125 116.125 118.191 -2.066 RESID 56 (V): HA 4.097 4.097 3.855 0.242 RESID 56 (V): CA 64.139 64.139 63.458 0.681 RESID 56 (V): CB 32.003 32.003 32.726 -0.723 RESID 56 (V): H 7.664 7.664 7.184 0.480 RESID 57 (I): N 116.872 116.872 118.639 -1.767 RESID 57 (I): HA 4.009 4.009 3.926 0.083 RESID 57 (I): CA 63.550 63.550 62.287 1.263 RESID 57 (I): CB 37.763 37.763 37.153 0.610 RESID 57 (I): H 7.587 7.587 7.614 -0.027 RESID 58 (E): N 118.190 118.190 120.950 -2.760 RESID 58 (E): HA 4.199 4.199 4.075 0.124 RESID 58 (E): CA 60.305 60.305 62.029 -1.724 RESID 58 (E): H 8.114 8.114 7.709 0.405 RESID 59 (P): HA 4.509 4.509 4.336 0.173 RESID 59 (P): CA 65.562 65.562 65.309 0.253 RESID 59 (P): CB 31.466 31.466 31.268 0.198 RESID 60 (C): N 115.035 115.035 117.393 -2.358 RESID 60 (C): HA 4.268 4.268 4.147 0.121 RESID 60 (C): CA 62.113 62.113 63.678 -1.565 RESID 60 (C): CB 26.990 26.990 27.388 -0.398 RESID 60 (C): H 7.913 7.913 7.743 0.170 RESID 61 (K): N 121.184 121.184 120.428 0.756 RESID 61 (K): HA 4.272 4.272 4.010 0.262 RESID 61 (K): CA 59.089 59.089 59.865 -0.776 RESID 61 (K): CB 32.428 32.428 32.005 0.423 RESID 61 (K): H 8.197 8.197 8.164 0.033 RESID 62 (K): N 118.253 118.253 118.143 0.110 RESID 62 (K): CA 57.844 57.844 58.693 -0.848 RESID 62 (K): CB 32.090 32.090 31.954 0.136 RESID 62 (K): H 7.982 7.982 7.874 0.108 RESID 63 (F): N 118.763 118.763 118.341 0.422 RESID 63 (F): HA 4.255 4.255 4.392 -0.137 RESID 63 (F): CA 60.534 60.534 59.725 0.809 RESID 63 (F): CB 39.150 39.150 39.205 -0.055 RESID 63 (F): H 8.155 8.155 7.592 0.563 RESID 64 (S): N 114.881 114.881 116.579 -1.698 RESID 64 (S): HA 4.268 4.268 3.807 0.461 RESID 64 (S): CA 61.588 61.588 61.093 0.495 RESID 64 (S): CB 63.175 63.175 62.901 0.274 RESID 64 (S): H 8.218 8.218 7.927 0.291 RESID 65 (E): N 120.937 120.937 119.020 1.917 RESID 65 (E): HA 4.284 4.284 4.168 0.116 RESID 65 (E): CA 58.211 58.211 58.310 -0.099 RESID 65 (E): CB 28.962 28.962 29.834 -0.872 RESID 65 (E): H 8.067 8.067 7.743 0.324 RESID 66 (L): N 118.904 118.904 120.373 -1.469 RESID 66 (L): HA 4.263 4.263 4.063 0.200 RESID 66 (L): CA 57.222 57.222 57.227 -0.005 RESID 66 (L): CB 42.325 42.325 41.745 0.580 RESID 66 (L): H 8.003 8.003 7.191 0.812 RESID 67 (T): N 108.190 108.190 112.581 -4.391 RESID 67 (T): HA 4.043 4.043 4.019 0.024 RESID 67 (T): CA 64.579 64.579 66.028 -1.449 RESID 67 (T): CB 69.410 69.410 68.052 1.358 RESID 67 (T): H 7.783 7.783 7.533 0.250 RESID 68 (G): N 108.141 108.141 107.369 0.772 RESID 68 (G): CA 46.244 46.244 45.397 0.847 RESID 68 (G): H 7.964 7.964 7.554 0.410 RESID 69 (L): N 120.124 120.124 121.288 -1.164 RESID 69 (L): HA 4.352 4.352 4.638 -0.286 RESID 69 (L): CA 56.486 56.486 55.548 0.938 RESID 69 (L): CB 42.374 42.374 42.739 -0.365 RESID 69 (L): H 7.749 7.749 7.529 0.220 RESID 70 (V): N 115.546 115.546 117.956 -2.410 RESID 70 (V): HA 3.935 3.935 3.837 0.098 RESID 70 (V): CA 63.630 63.630 64.691 -1.061 RESID 70 (V): CB 32.264 32.264 32.345 -0.081 RESID 70 (V): H 7.607 7.607 7.453 0.154 RESID 71 (F): N 119.035 119.035 115.467 3.568 RESID 71 (F): HA 4.558 4.558 4.532 0.026 RESID 71 (F): CA 58.547 58.547 58.807 -0.260 RESID 71 (F): CB 39.300 39.300 39.812 -0.512 RESID 71 (F): H 7.618 7.618 7.886 -0.268 RESID 72 (Y): N 118.365 118.365 118.659 -0.294 RESID 72 (Y): HA 4.579 4.579 4.636 -0.057 RESID 72 (Y): CA 58.097 58.097 59.338 -1.241 RESID 72 (Y): CB 39.244 39.244 41.064 -1.820 RESID 72 (Y): H 7.740 7.740 7.735 0.005 RESID 73 (L): N 121.184 121.184 120.193 0.991 RESID 73 (L): HA 4.575 4.575 4.793 -0.218 RESID 73 (L): CA 53.549 53.549 51.614 1.935 RESID 73 (L): CB 42.081 42.081 43.950 -1.869 RESID 73 (L): H 7.713 7.713 7.667 0.046 RESID 74 (P): HA 4.638 4.638 4.831 -0.193 RESID 74 (P): CA 63.204 63.204 62.354 0.850 RESID 74 (P): CB 31.681 31.681 32.623 -0.942 RESID 75 (T): N 113.231 113.231 115.245 -2.014 RESID 75 (T): HA 4.339 4.339 4.085 0.254 RESID 75 (T): CA 62.684 62.684 64.439 -1.755 RESID 75 (T): H 8.217 8.217 8.431 -0.214 RESID 76 (D): N 120.892 120.892 114.564 6.328 RESID 76 (D): HA 4.790 4.790 4.403 0.387 RESID 76 (D): CA 54.239 54.239 53.100 1.139 RESID 76 (D): CB 40.315 40.315 42.197 -1.882 RESID 76 (D): H 8.406 8.406 7.458 0.948 RESID 77 (S): N 115.861 115.861 114.975 0.886 RESID 77 (S): HA 4.345 4.345 4.079 0.266 RESID 77 (S): CA 60.528 60.528 60.136 0.392 RESID 77 (S): CB 63.812 63.812 63.423 0.389 RESID 77 (S): H 8.238 8.238 8.188 0.050 RESID 78 (G): N 110.440 110.440 107.408 3.032 RESID 78 (G): CA 46.653 46.653 45.065 1.588 RESID 78 (G): H 8.570 8.570 7.632 0.938 RESID 79 (E): N 121.242 121.242 121.060 0.182 RESID 79 (E): HA 4.320 4.320 4.244 0.076 RESID 79 (E): CA 58.018 58.018 59.129 -1.111 RESID 79 (E): CB 29.082 29.082 29.920 -0.838 RESID 79 (E): H 8.237 8.237 8.419 -0.182 RESID 80 (K): N 119.708 119.708 118.328 1.380 RESID 80 (K): HA 4.319 4.319 4.198 0.121 RESID 80 (K): CA 57.881 57.881 58.677 -0.796 RESID 80 (K): CB 32.746 32.746 32.287 0.459 RESID 80 (K): H 8.252 8.252 8.381 -0.129 RESID 81 (M): N 119.849 119.849 117.002 2.847 RESID 81 (M): HA 4.367 4.367 4.348 0.019 RESID 81 (M): CA 57.845 57.845 59.469 -1.624 RESID 81 (M): CB 32.658 32.658 32.056 0.603 RESID 81 (M): H 8.419 8.419 7.948 0.471 RESID 82 (T): N 114.947 114.947 114.001 0.946 RESID 82 (T): HA 4.132 4.132 3.936 0.196 RESID 82 (T): CA 65.377 65.377 66.742 -1.365 RESID 82 (T): CB 69.035 69.035 68.530 0.505 RESID 82 (T): H 8.115 8.115 7.747 0.368 RESID 83 (E): N 121.416 121.416 118.876 2.540 RESID 83 (E): HA 4.373 4.373 4.292 0.081 RESID 83 (E): CA 58.064 58.064 58.538 -0.474 RESID 83 (E): CB 28.942 28.942 29.790 -0.848 RESID 83 (E): H 8.336 8.336 7.776 0.560 RESID 84 (S): N 115.783 115.783 114.082 1.701 RESID 84 (S): HA 4.278 4.278 4.562 -0.284 RESID 84 (S): CA 61.685 61.685 61.038 0.647 RESID 84 (S): H 8.191 8.191 7.914 0.277 RESID 85 (K): N 121.318 121.318 121.234 0.084 RESID 85 (K): HA 4.085 4.085 4.275 -0.190 RESID 85 (K): CA 59.788 59.788 58.852 0.936 RESID 85 (K): CB 32.430 32.430 32.744 -0.314 RESID 85 (K): H 8.113 8.113 8.341 -0.228 RESID 86 (S): N 115.042 115.042 115.223 -0.181 RESID 86 (S): HA 4.389 4.389 4.250 0.139 RESID 86 (S): CA 61.437 61.437 61.057 0.380 RESID 86 (S): CB 63.116 63.116 62.554 0.562 RESID 86 (S): H 8.066 8.066 7.772 0.294 RESID 87 (V): N 122.920 122.920 121.031 1.889 RESID 87 (V): HA 4.380 4.380 3.822 0.558 RESID 87 (V): CA 66.123 66.123 65.570 0.552 RESID 87 (V): CB 31.379 31.379 31.531 -0.152 RESID 87 (V): H 8.103 8.103 7.845 0.258 RESID 88 (L): N 119.501 119.501 118.474 1.027 RESID 88 (L): HA 4.122 4.122 4.034 0.088 RESID 88 (L): CA 57.906 57.906 57.087 0.819 RESID 88 (L): CB 41.944 41.944 41.416 0.528 RESID 88 (L): H 8.146 8.146 7.530 0.616 RESID 89 (K): N 120.285 120.285 119.306 0.979 RESID 89 (K): HA 4.095 4.095 4.037 0.058 RESID 89 (K): CA 59.887 59.887 59.483 0.404 RESID 89 (K): CB 32.226 32.226 32.312 -0.086 RESID 89 (K): H 8.245 8.245 7.756 0.489 RESID 90 (S): N 115.131 115.131 114.353 0.778 RESID 90 (S): HA 4.362 4.362 4.326 0.036 RESID 90 (S): CA 61.815 61.815 60.300 1.515 RESID 90 (S): H 8.037 8.037 7.994 0.043 RESID 91 (L): N 120.855 120.855 121.989 -1.134 RESID 91 (L): HA 4.148 4.148 4.202 -0.054 RESID 91 (L): CA 58.413 58.413 57.646 0.767 RESID 91 (L): CB 42.175 42.175 41.498 0.677 RESID 91 (L): H 8.445 8.445 7.266 1.179 RESID 92 (T): N 112.933 112.933 115.331 -2.398 RESID 92 (T): HA 3.904 3.904 3.863 0.041 RESID 92 (T): CA 67.390 67.390 67.201 0.189 RESID 92 (T): CB 69.367 69.367 68.535 0.832 RESID 92 (T): H 8.383 8.383 7.709 0.674 RESID 93 (E): N 120.387 120.387 120.082 0.305 RESID 93 (E): CA 59.487 59.487 59.465 0.022 RESID 93 (E): CB 29.145 29.145 29.519 -0.374 RESID 93 (E): H 7.971 7.971 8.246 -0.275 RESID 94 (K): N 118.470 118.470 116.869 1.601 RESID 94 (K): HA 4.166 4.166 4.184 -0.018 RESID 94 (K): CA 59.046 59.046 57.050 1.996 RESID 94 (K): CB 32.347 32.347 32.401 -0.054 RESID 94 (K): H 7.804 7.804 8.007 -0.203 RESID 95 (L): N 118.397 118.397 119.665 -1.268 RESID 95 (L): HA 4.159 4.159 4.304 -0.145 RESID 95 (L): CA 57.877 57.877 56.781 1.096 RESID 95 (L): CB 41.949 41.949 42.508 -0.559 RESID 95 (L): H 8.256 8.256 7.564 0.692 RESID 96 (K): N 117.747 117.747 118.629 -0.882 RESID 96 (K): HA 3.940 3.940 4.106 -0.166 RESID 96 (K): CA 60.282 60.282 59.154 1.128 RESID 96 (K): CB 32.349 32.349 32.060 0.289 RESID 96 (K): H 8.105 8.105 8.692 -0.587 RESID 97 (K): N 116.451 116.451 119.504 -3.053 RESID 97 (K): HA 4.167 4.167 4.271 -0.104 RESID 97 (K): CA 58.543 58.543 56.420 2.123 RESID 97 (K): CB 32.151 32.151 31.906 0.245 RESID 97 (K): H 7.520 7.520 7.542 -0.022 RESID 98 (I): N 117.587 117.587 122.468 -4.881 RESID 98 (I): HA 3.930 3.930 3.831 0.099 RESID 98 (I): CA 64.299 64.299 63.969 0.330 RESID 98 (I): CB 37.749 37.749 38.033 -0.284 RESID 98 (I): H 7.782 7.782 7.548 0.234 RESID 99 (V): N 116.989 116.989 120.182 -3.193 RESID 99 (V): HA 3.825 3.825 3.734 0.091 RESID 99 (V): CA 65.963 65.963 65.486 0.477 RESID 99 (V): CB 31.482 31.482 31.989 -0.507 RESID 99 (V): H 7.917 7.917 7.648 0.269 RESID 100 (E): N 116.782 116.782 118.731 -1.949 RESID 100 (E): HA 4.213 4.213 4.197 0.016 RESID 100 (E): CA 57.974 57.974 58.006 -0.032 RESID 100 (E): CB 28.923 28.923 30.320 -1.397 RESID 100 (E): H 7.702 7.702 8.315 -0.613 RESID 101 (L): N 118.218 118.218 118.756 -0.538 RESID 101 (L): HA 4.155 4.155 4.373 -0.218 RESID 101 (L): CA 55.736 55.736 56.249 -0.513 RESID 101 (L): CB 43.039 43.039 44.464 -1.425 RESID 101 (L): H 7.751 7.751 7.744 0.007 RESID 102 (I): N 119.412 119.412 116.956 2.456 RESID 102 (I): HA 3.727 3.727 4.507 -0.780 RESID 102 (I): CA 61.809 61.809 58.853 2.956 RESID 102 (I): H 7.559 7.559 8.280 -0.721 RESID 103 (P): HA 4.587 4.587 4.329 0.258 RESID 103 (P): CA 64.289 64.289 64.327 -0.038 RESID 103 (P): CB 31.886 31.886 32.237 -0.351 RESID 104 (S): N 112.794 112.794 113.915 -1.121 RESID 104 (S): HA 4.571 4.571 4.299 0.272 RESID 104 (S): CA 59.286 59.286 60.923 -1.637 RESID 104 (S): CB 63.849 63.849 63.056 0.793 RESID 104 (S): H 8.100 8.100 8.551 -0.451 RESID 105 (T): N 114.655 114.655 112.992 1.663 RESID 105 (T): HA 4.318 4.318 4.385 -0.067 RESID 105 (T): CA 64.056 64.056 63.323 0.733 RESID 105 (T): CB 69.861 69.861 68.758 1.103 RESID 105 (T): H 8.186 8.186 7.638 0.548 RESID 106 (S): N 116.165 116.165 117.899 -1.734 RESID 106 (S): HA 4.344 4.344 4.125 0.219 RESID 106 (S): CA 60.864 60.864 60.987 -0.124 RESID 106 (S): CB 63.462 63.462 62.614 0.848 RESID 106 (S): H 8.200 8.200 7.988 0.212 RESID 107 (S): N 116.732 116.732 118.301 -1.569 RESID 107 (S): HA 4.413 4.413 4.235 0.178 RESID 107 (S): CA 60.051 60.051 61.120 -1.069 RESID 107 (S): CB 63.921 63.921 62.987 0.934 RESID 107 (S): H 8.114 8.114 8.067 0.047 RESID 108 (A): N 122.523 122.523 122.344 0.179 RESID 108 (A): HA 4.434 4.434 4.380 0.054 RESID 108 (A): CA 53.482 53.482 53.500 -0.018 RESID 108 (A): CB 19.331 19.331 18.761 0.570 RESID 108 (A): H 8.022 8.022 7.848 0.174 RESID 109 (V): N 117.146 117.146 121.451 -4.305 RESID 109 (V): HA 3.788 3.788 3.795 -0.007 RESID 109 (V): CA 66.835 66.835 68.475 -1.639 RESID 109 (V): H 7.829 7.829 8.323 -0.494 RESID 110 (P): HA 4.480 4.480 4.359 0.121 RESID 110 (P): CA 65.445 65.445 64.981 0.464 RESID 110 (P): CB 31.379 31.379 31.210 0.169 RESID 111 (L): N 117.393 117.393 118.624 -1.231 RESID 111 (L): HA 4.213 4.213 4.337 -0.124 RESID 111 (L): CA 57.782 57.782 56.848 0.934 RESID 111 (L): CB 42.448 42.448 42.205 0.243 RESID 111 (L): H 7.538 7.538 7.613 -0.075 RESID 112 (I): N 117.001 117.001 119.982 -2.981 RESID 112 (I): HA 4.001 4.001 4.222 -0.221 RESID 112 (I): CA 64.626 64.626 63.504 1.123 RESID 112 (I): H 8.118 8.118 8.818 -0.700 RESID 113 (G): N 106.840 106.840 108.452 -1.612 RESID 113 (G): CA 47.772 47.772 47.281 0.492 RESID 113 (G): H 8.409 8.409 8.513 -0.104 RESID 114 (K): N 120.736 120.736 121.551 -0.815 RESID 114 (K): HA 4.120 4.120 3.860 0.260 RESID 114 (K): CA 59.138 59.138 59.059 0.078 RESID 114 (K): H 7.847 7.847 7.410 0.437 RESID 115 (Y): N 117.055 117.055 118.284 -1.229 RESID 115 (Y): HA 4.272 4.272 4.750 -0.478 RESID 115 (Y): CA 60.430 60.430 60.057 0.373 RESID 115 (Y): H 7.891 7.891 7.805 0.086 RESID 116 (M): H 8.170 8.170 8.166 0.004 RESID 117 (L): N 117.768 117.768 118.294 -0.526 RESID 117 (L): HA 3.909 3.909 4.053 -0.144 RESID 117 (L): CA 58.594 58.594 57.673 0.921 RESID 117 (L): CB 41.336 41.336 40.660 0.676 RESID 117 (L): H 7.781 7.781 7.652 0.129 RESID 118 (F): N 118.204 118.204 119.832 -1.628 RESID 118 (F): HA 4.428 4.428 4.167 0.261 RESID 118 (F): CA 60.735 60.735 61.853 -1.118 RESID 118 (F): H 8.024 8.024 7.681 0.343 RESID 119 (T): N 114.941 114.941 114.184 0.757 RESID 119 (T): HA 3.972 3.972 4.141 -0.169 RESID 119 (T): CA 67.518 67.518 66.713 0.805 RESID 119 (T): CB 69.194 69.194 68.738 0.456 RESID 119 (T): H 8.171 8.171 7.844 0.327 RESID 120 (K): N 121.758 121.758 121.195 0.563 RESID 120 (K): HA 3.980 3.980 4.010 -0.030 RESID 120 (K): CA 60.810 60.810 59.588 1.222 RESID 120 (K): CB 32.515 32.515 32.362 0.153 RESID 120 (K): H 8.359 8.359 7.805 0.554 RESID 121 (E): N 117.504 117.504 116.867 0.637 RESID 121 (E): HA 4.214 4.214 4.255 -0.041 RESID 121 (E): CA 59.240 59.240 58.289 0.951 RESID 121 (E): CB 28.383 28.383 29.970 -1.587 RESID 121 (E): H 8.222 8.222 7.757 0.465 RESID 122 (F): N 121.586 121.586 119.761 1.825 RESID 122 (F): HA 4.294 4.294 4.523 -0.229 RESID 122 (F): CA 61.574 61.574 60.111 1.462 RESID 122 (F): CB 39.359 39.359 40.309 -0.950 RESID 122 (F): H 8.562 8.562 7.983 0.579 RESID 123 (V): N 121.558 121.558 119.576 1.982 RESID 123 (V): HA 3.516 3.516 3.669 -0.153 RESID 123 (V): CA 67.608 67.608 66.947 0.661 RESID 123 (V): CB 31.461 31.461 30.911 0.550 RESID 123 (V): H 8.784 8.784 8.693 0.091 RESID 124 (E): N 118.314 118.314 119.859 -1.545 RESID 124 (E): HA 4.042 4.042 4.082 -0.040 RESID 124 (E): CA 60.207 60.207 59.233 0.975 RESID 124 (E): CB 28.425 28.425 28.935 -0.510 RESID 124 (E): H 8.564 8.564 8.312 0.252 RESID 125 (S): N 114.779 114.779 115.805 -1.026 RESID 125 (S): HA 4.265 4.265 4.086 0.179 RESID 125 (S): CA 62.342 62.342 61.948 0.394 RESID 125 (S): CB 63.162 63.162 62.908 0.254 RESID 125 (S): H 8.348 8.348 8.383 -0.035 RESID 126 (S): N 118.464 118.464 117.723 0.741 RESID 126 (S): HA 4.069 4.069 4.437 -0.368 RESID 126 (S): CA 62.846 62.846 61.668 1.178 RESID 126 (S): H 8.144 8.144 7.842 0.302 RESID 127 (I): N 124.705 124.705 121.162 3.543 RESID 127 (I): HA 3.681 3.681 4.065 -0.384 RESID 127 (I): CA 65.641 65.641 62.905 2.736 RESID 127 (I): CB 38.034 38.034 38.034 -0.000 RESID 127 (I): H 8.280 8.280 7.885 0.395 RESID 128 (K): N 119.907 119.907 121.192 -1.285 RESID 128 (K): CA 59.885 59.885 59.647 0.238 RESID 128 (K): CB 32.248 32.248 31.879 0.369 RESID 128 (K): H 7.741 7.741 7.291 0.450 RESID 129 (I): N 118.807 118.807 116.768 2.039 RESID 129 (I): HA 4.107 4.107 3.928 0.179 RESID 129 (I): CA 64.392 64.392 64.766 -0.374 RESID 129 (I): CB 38.050 38.050 38.544 -0.494 RESID 129 (I): H 8.215 8.215 7.564 0.651 RESID 130 (T): N 117.328 117.328 114.320 3.008 RESID 130 (T): HA 3.921 3.921 3.851 0.070 RESID 130 (T): CA 68.210 68.210 66.291 1.919 RESID 130 (T): H 7.988 7.988 7.918 0.070 RESID 131 (E): N 118.968 118.968 121.100 -2.132 RESID 131 (E): HA 3.978 3.978 4.028 -0.050 RESID 131 (E): CA 59.600 59.600 59.033 0.567 RESID 131 (E): H 8.439 8.439 8.048 0.391 RESID 132 (E): N 118.712 118.712 117.475 1.237 RESID 132 (E): HA 4.226 4.226 4.216 0.010 RESID 132 (E): CA 59.267 59.267 58.403 0.864 RESID 132 (E): CB 28.619 28.619 30.242 -1.623 RESID 132 (E): H 7.987 7.987 7.979 0.009 RESID 133 (V): N 120.060 120.060 120.162 -0.102 RESID 133 (V): HA 3.867 3.867 3.979 -0.112 RESID 133 (V): CA 66.330 66.330 63.765 2.565 RESID 133 (V): CB 32.156 32.156 32.703 -0.547 RESID 133 (V): H 8.341 8.341 7.597 0.744 RESID 134 (I): N 119.699 119.699 122.094 -2.395 RESID 134 (I): HA 3.860 3.860 3.673 0.187 RESID 134 (I): CA 65.184 65.184 64.734 0.450 RESID 134 (I): CB 37.902 37.902 37.570 0.332 RESID 134 (I): H 8.331 8.331 8.554 -0.223 RESID 135 (N): N 117.396 117.396 116.196 1.200 RESID 135 (N): HA 4.675 4.675 4.361 0.314 RESID 135 (N): CA 55.505 55.505 56.027 -0.522 RESID 135 (N): CB 39.127 39.127 38.035 1.092 RESID 135 (N): H 8.318 8.318 8.313 0.005 RESID 136 (T): N 111.419 111.419 113.313 -1.894 RESID 136 (T): HA 4.308 4.308 4.284 0.024 RESID 136 (T): CA 63.872 63.872 65.796 -1.924 RESID 136 (T): CB 69.779 69.779 69.409 0.370 RESID 136 (T): H 8.006 8.006 7.884 0.122 RESID 137 (H): N 118.612 118.612 121.770 -3.158 RESID 137 (H): HA 4.703 4.703 4.257 0.446 RESID 137 (H): CA 56.460 56.460 59.411 -2.951 RESID 137 (H): CB 28.712 28.712 29.865 -1.153 RESID 137 (H): H 8.013 8.013 7.804 0.209 RESID 138 (H): N 118.709 118.709 118.012 0.697 RESID 138 (H): HA 4.826 4.826 4.303 0.523 RESID 138 (H): CA 55.514 55.514 59.055 -3.541 RESID 138 (H): CB 29.246 29.246 30.080 -0.834 RESID 138 (H): H 8.169 8.169 8.525 -0.356 RESID 139 (R): N 123.025 123.025 119.313 3.712 RESID 139 (R): HA 4.566 4.566 4.206 0.360 RESID 139 (R): CA 56.394 56.394 58.577 -2.183 RESID 139 (R): CB 31.021 31.021 30.671 0.350 RESID 139 (R): H 8.419 8.419 8.421 -0.002 N HA C CA CB H RESID 9 (A): -2.705 -0.108 ----- 0.709 -1.225 -0.001 RESID 10 (M): 0.824 -0.068 ----- -0.652 -0.321 0.194 RESID 11 (V): 1.726 0.042 ----- 0.835 -0.087 0.341 RESID 12 (I): -0.146 -0.173 ----- 1.084 -0.869 -0.197 RESID 13 (D): -0.522 -0.189 ----- 1.458 -1.680 0.292 RESID 14 (H): -1.137 0.071 ----- -0.230 -1.237 -0.016 RESID 15 (I): 1.559 -0.214 ----- 3.844 0.737 0.820 RESID 16 (L): -3.833 0.776 ----- -0.056 ----- 0.852 RESID 17 (K): 0.383 0.172 ----- 0.526 0.480 0.107 RESID 18 (C): -0.447 0.111 ----- 0.508 -0.427 -0.017 RESID 19 (V): -0.927 -0.165 ----- 1.676 0.017 0.620 RESID 20 (F): 0.273 -0.083 ----- 1.727 0.260 0.173 RESID 21 (D): -1.650 -0.043 ----- -0.086 -0.952 0.376 RESID 22 (K): -1.526 0.225 ----- 0.047 0.383 0.375 RESID 23 (I): -1.184 0.169 ----- -0.093 ----- 0.837 RESID 24 (C): 1.640 -0.182 ----- 0.775 -0.593 0.454 RESID 25 (K): -2.041 ----- ----- -1.040 0.113 0.587 RESID 26 (I): 1.771 0.059 ----- 1.869 -0.717 0.091 RESID 27 (G): 0.479 ----- ----- -0.383 ----- 0.613 RESID 28 (T): -4.858 -0.022 ----- -2.357 0.703 0.455 RESID 29 (E): 1.505 ----- ----- -1.367 -0.110 0.320 RESID 30 (S): -0.364 0.272 ----- -0.376 ----- 0.664 RESID 31 (V): 0.352 0.339 ----- -1.349 0.486 -0.044 RESID 32 (E): 0.265 0.165 ----- -1.332 -0.689 0.633 RESID 33 (A): 0.248 0.154 ----- 0.177 0.858 0.731 RESID 34 (G): -0.956 ----- ----- 0.442 ----- 0.441 RESID 35 (R): -0.923 -0.071 ----- 2.645 0.985 0.424 RESID 36 (L): -2.439 0.020 ----- 0.173 0.837 -0.670 RESID 37 (I): -1.013 0.147 ----- 0.260 0.300 0.089 RESID 38 (E): 0.077 0.252 ----- -1.214 -0.460 0.476 RESID 39 (L): 0.252 0.224 ----- -0.358 1.162 0.241 RESID 40 (S): 0.662 0.063 ----- -0.356 0.240 0.379 RESID 41 (Q): 1.261 0.328 ----- -1.680 0.069 0.412 RESID 42 (E): 4.137 0.036 ----- 0.268 -1.493 0.083 RESID 43 (G): -0.975 ----- ----- -0.518 ----- 0.362 RESID 44 (G): 1.390 ----- ----- 1.988 ----- 0.260 RESID 48 (G): ----- ----- ----- 2.057 ----- ----- RESID 49 (P): ----- -0.053 ----- 1.037 0.342 ----- RESID 50 (L): -1.106 -0.193 ----- 1.556 1.484 0.181 RESID 51 (Y): -3.713 0.020 ----- -0.647 0.075 -0.049 RESID 52 (F): -1.104 0.402 ----- -0.004 0.216 -0.053 RESID 53 (V): -1.041 0.272 ----- 0.887 -0.316 0.525 RESID 54 (V): -3.883 -0.015 ----- 0.039 0.657 -0.154 RESID 55 (N): -1.312 -0.171 ----- 0.198 1.018 -0.235 RESID 56 (V): -2.066 0.242 ----- 0.681 -0.723 0.480 RESID 57 (I): -1.767 0.083 ----- 1.263 0.610 -0.027 RESID 58 (E): -2.760 0.124 ----- -1.724 ----- 0.405 RESID 59 (P): ----- 0.173 ----- 0.253 0.198 ----- RESID 60 (C): -2.358 0.121 ----- -1.565 -0.398 0.170 RESID 61 (K): 0.756 0.262 ----- -0.776 0.423 0.033 RESID 62 (K): 0.110 ----- ----- -0.848 0.136 0.108 RESID 63 (F): 0.422 -0.137 ----- 0.809 -0.055 0.563 RESID 64 (S): -1.698 0.461 ----- 0.495 0.274 0.291 RESID 65 (E): 1.917 0.116 ----- -0.099 -0.872 0.324 RESID 66 (L): -1.469 0.200 ----- -0.005 0.580 0.812 RESID 67 (T): -4.391 0.024 ----- -1.449 1.358 0.250 RESID 68 (G): 0.772 ----- ----- 0.847 ----- 0.410 RESID 69 (L): -1.164 -0.286 ----- 0.938 -0.365 0.220 RESID 70 (V): -2.410 0.098 ----- -1.061 -0.081 0.154 RESID 71 (F): 3.568 0.026 ----- -0.260 -0.512 -0.268 RESID 72 (Y): -0.294 -0.057 ----- -1.241 -1.820 0.005 RESID 73 (L): 0.991 -0.218 ----- 1.935 -1.869 0.046 RESID 74 (P): ----- -0.193 ----- 0.850 -0.942 ----- RESID 75 (T): -2.014 0.254 ----- -1.755 ----- -0.214 RESID 76 (D): 6.328 0.387 ----- 1.139 -1.882 0.948 RESID 77 (S): 0.886 0.266 ----- 0.392 0.389 0.050 RESID 78 (G): 3.032 ----- ----- 1.588 ----- 0.938 RESID 79 (E): 0.182 0.076 ----- -1.111 -0.838 -0.182 RESID 80 (K): 1.380 0.121 ----- -0.796 0.459 -0.129 RESID 81 (M): 2.847 0.019 ----- -1.624 0.603 0.471 RESID 82 (T): 0.946 0.196 ----- -1.365 0.505 0.368 RESID 83 (E): 2.540 0.081 ----- -0.474 -0.848 0.560 RESID 84 (S): 1.701 -0.284 ----- 0.647 ----- 0.277 RESID 85 (K): 0.084 -0.190 ----- 0.936 -0.314 -0.228 RESID 86 (S): -0.181 0.139 ----- 0.380 0.562 0.294 RESID 87 (V): 1.889 0.558 ----- 0.552 -0.152 0.258 RESID 88 (L): 1.027 0.088 ----- 0.819 0.528 0.616 RESID 89 (K): 0.979 0.058 ----- 0.404 -0.086 0.489 RESID 90 (S): 0.778 0.036 ----- 1.515 ----- 0.043 RESID 91 (L): -1.134 -0.054 ----- 0.767 0.677 1.179 RESID 92 (T): -2.398 0.041 ----- 0.189 0.832 0.674 RESID 93 (E): 0.305 ----- ----- 0.022 -0.374 -0.275 RESID 94 (K): 1.601 -0.018 ----- 1.996 -0.054 -0.203 RESID 95 (L): -1.268 -0.145 ----- 1.096 -0.559 0.692 RESID 96 (K): -0.882 -0.166 ----- 1.128 0.289 -0.587 RESID 97 (K): -3.053 -0.104 ----- 2.123 0.245 -0.022 RESID 98 (I): -4.881 0.099 ----- 0.330 -0.284 0.234 RESID 99 (V): -3.193 0.091 ----- 0.477 -0.507 0.269 RESID 100 (E): -1.949 0.016 ----- -0.032 -1.397 -0.613 RESID 101 (L): -0.538 -0.218 ----- -0.513 -1.425 0.007 RESID 102 (I): 2.456 -0.780 ----- 2.956 ----- -0.721 RESID 103 (P): ----- 0.258 ----- -0.038 -0.351 ----- RESID 104 (S): -1.121 0.272 ----- -1.637 0.793 -0.451 RESID 105 (T): 1.663 -0.067 ----- 0.733 1.103 0.548 RESID 106 (S): -1.734 0.219 ----- -0.124 0.848 0.212 RESID 107 (S): -1.569 0.178 ----- -1.069 0.934 0.047 RESID 108 (A): 0.179 0.054 ----- -0.018 0.570 0.174 RESID 109 (V): -4.305 -0.007 ----- -1.639 ----- -0.494 RESID 110 (P): ----- 0.121 ----- 0.464 0.169 ----- RESID 111 (L): -1.231 -0.124 ----- 0.934 0.243 -0.075 RESID 112 (I): -2.981 -0.221 ----- 1.123 ----- -0.700 RESID 113 (G): -1.612 ----- ----- 0.492 ----- -0.104 RESID 114 (K): -0.815 0.260 ----- 0.078 ----- 0.437 RESID 115 (Y): -1.229 -0.478 ----- 0.373 ----- 0.086 RESID 116 (M): ----- ----- ----- ----- ----- 0.004 RESID 117 (L): -0.526 -0.144 ----- 0.921 0.676 0.129 RESID 118 (F): -1.628 0.261 ----- -1.118 ----- 0.343 RESID 119 (T): 0.757 -0.169 ----- 0.805 0.456 0.327 RESID 120 (K): 0.563 -0.030 ----- 1.222 0.153 0.554 RESID 121 (E): 0.637 -0.041 ----- 0.951 -1.587 0.465 RESID 122 (F): 1.825 -0.229 ----- 1.462 -0.950 0.579 RESID 123 (V): 1.982 -0.153 ----- 0.661 0.550 0.091 RESID 124 (E): -1.545 -0.040 ----- 0.975 -0.510 0.252 RESID 125 (S): -1.026 0.179 ----- 0.394 0.254 -0.035 RESID 126 (S): 0.741 -0.368 ----- 1.178 ----- 0.302 RESID 127 (I): 3.543 -0.384 ----- 2.736 -0.000 0.395 RESID 128 (K): -1.285 ----- ----- 0.238 0.369 0.450 RESID 129 (I): 2.039 0.179 ----- -0.374 -0.494 0.651 RESID 130 (T): 3.008 0.070 ----- 1.919 ----- 0.070 RESID 131 (E): -2.132 -0.050 ----- 0.567 ----- 0.391 RESID 132 (E): 1.237 0.010 ----- 0.864 -1.623 0.009 RESID 133 (V): -0.102 -0.112 ----- 2.565 -0.547 0.744 RESID 134 (I): -2.395 0.187 ----- 0.450 0.332 -0.223 RESID 135 (N): 1.200 0.314 ----- -0.522 1.092 0.005 RESID 136 (T): -1.894 0.024 ----- -1.924 0.370 0.122 RESID 137 (H): -3.158 0.446 ----- -2.951 -1.153 0.209 RESID 138 (H): 0.697 0.523 ----- -3.541 -0.834 -0.356 RESID 139 (R): 3.712 0.360 ----- -2.183 0.350 -0.002 DATA CS_STAT_INFO N RMS: 1.998 ppm Count: 121 Average Difference: 0.280 +/- 1.987 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 131 Average Difference: -0.043 +/- 0.227 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: 1.241 ppm Count: 128 Average Difference: -0.223 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 0.785 ppm Count: 104 Average Difference: 0.074 +/- 0.785 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 123 Average Difference: -0.220 +/- 0.363 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.882 -0.144 RESID 8 (H): CA 55.776 55.776 55.359 0.417 RESID 8 (H): CB 29.344 29.344 30.440 -1.096 RESID 8 (H): H 8.686 8.686 7.820 0.866 RESID 9 (A): N 124.079 124.079 126.551 -2.472 RESID 9 (A): HA 4.387 4.387 4.445 -0.058 RESID 9 (A): CA 53.287 53.287 52.828 0.459 RESID 9 (A): CB 19.175 19.175 20.321 -1.146 RESID 9 (A): H 8.457 8.457 8.509 -0.052 RESID 10 (M): N 120.430 120.430 118.702 1.728 RESID 10 (M): HA 4.390 4.390 4.428 -0.038 RESID 10 (M): CA 57.753 57.753 58.385 -0.632 RESID 10 (M): CB 32.355 32.355 32.649 -0.294 RESID 10 (M): H 8.545 8.545 8.402 0.143 RESID 11 (V): N 119.159 119.159 114.263 4.896 RESID 11 (V): HA 4.016 4.016 4.147 -0.131 RESID 11 (V): CA 65.271 65.271 63.905 1.366 RESID 11 (V): CB 31.611 31.611 30.994 0.617 RESID 11 (V): H 8.339 8.339 7.988 0.351 RESID 12 (I): N 119.461 119.461 120.436 -0.975 RESID 12 (I): HA 3.953 3.953 4.146 -0.193 RESID 12 (I): CA 64.334 64.334 63.738 0.596 RESID 12 (I): CB 37.496 37.496 38.454 -0.958 RESID 12 (I): H 7.705 7.705 7.975 -0.270 RESID 13 (D): N 119.460 119.460 119.553 -0.093 RESID 13 (D): HA 4.384 4.384 4.655 -0.271 RESID 13 (D): CA 57.524 57.524 56.277 1.247 RESID 13 (D): CB 39.412 39.412 41.109 -1.697 RESID 13 (D): H 8.172 8.172 7.821 0.351 RESID 14 (H): N 116.421 116.421 119.431 -3.010 RESID 14 (H): HA 4.540 4.540 4.491 0.049 RESID 14 (H): CA 58.748 58.748 59.763 -1.015 RESID 14 (H): CB 28.652 28.652 30.508 -1.856 RESID 14 (H): H 8.138 8.138 7.680 0.458 RESID 15 (I): N 119.970 119.970 119.450 0.520 RESID 15 (I): HA 3.808 3.808 3.929 -0.121 RESID 15 (I): CA 65.404 65.404 63.554 1.850 RESID 15 (I): CB 37.787 37.787 36.743 1.044 RESID 15 (I): H 8.224 8.224 7.699 0.525 RESID 16 (L): N 118.635 118.635 121.834 -3.199 RESID 16 (L): HA 3.992 3.992 3.635 0.357 RESID 16 (L): CA 58.786 58.786 58.796 -0.010 RESID 16 (L): H 8.480 8.480 8.132 0.348 RESID 17 (K): N 118.257 118.257 117.368 0.889 RESID 17 (K): HA 4.094 4.094 4.036 0.058 RESID 17 (K): CA 59.882 59.882 59.074 0.808 RESID 17 (K): CB 32.216 32.216 31.861 0.355 RESID 17 (K): H 8.098 8.098 8.023 0.075 RESID 18 (C): N 117.220 117.220 118.376 -1.156 RESID 18 (C): HA 4.329 4.329 4.393 -0.064 RESID 18 (C): CA 63.218 63.218 61.762 1.456 RESID 18 (C): CB 26.822 26.822 26.823 -0.001 RESID 18 (C): H 7.899 7.899 8.131 -0.232 RESID 19 (V): N 118.929 118.929 120.624 -1.695 RESID 19 (V): HA 3.725 3.725 3.986 -0.261 RESID 19 (V): CA 67.080 67.080 65.788 1.292 RESID 19 (V): CB 32.057 32.057 31.992 0.065 RESID 19 (V): H 8.352 8.352 7.674 0.678 RESID 20 (F): N 120.244 120.244 119.620 0.624 RESID 20 (F): HA 4.274 4.274 4.364 -0.090 RESID 20 (F): CA 61.626 61.626 60.616 1.010 RESID 20 (F): CB 39.080 39.080 38.979 0.101 RESID 20 (F): H 8.791 8.791 8.926 -0.135 RESID 21 (D): N 118.761 118.761 120.255 -1.494 RESID 21 (D): HA 4.363 4.363 4.436 -0.073 RESID 21 (D): CA 57.517 57.517 57.223 0.294 RESID 21 (D): CB 40.068 40.068 40.824 -0.756 RESID 21 (D): H 8.705 8.705 7.904 0.801 RESID 22 (K): N 118.200 118.200 119.570 -1.370 RESID 22 (K): HA 4.194 4.194 4.179 0.015 RESID 22 (K): CA 58.593 58.593 58.095 0.498 RESID 22 (K): CB 32.299 32.299 32.270 0.029 RESID 22 (K): H 7.810 7.810 7.531 0.279 RESID 23 (I): N 118.534 118.534 120.250 -1.716 RESID 23 (I): HA 3.781 3.781 3.626 0.155 RESID 23 (I): CA 65.096 65.096 64.901 0.195 RESID 23 (I): H 8.351 8.351 7.609 0.742 RESID 24 (C): N 117.155 117.155 115.258 1.897 RESID 24 (C): HA 4.049 4.049 4.234 -0.185 RESID 24 (C): CA 63.499 63.499 61.666 1.833 RESID 24 (C): CB 26.626 26.626 27.247 -0.621 RESID 24 (C): H 8.203 8.203 7.856 0.347 RESID 25 (K): N 119.995 119.995 122.170 -2.175 RESID 25 (K): CA 58.762 58.762 59.618 -0.856 RESID 25 (K): CB 32.385 32.385 32.588 -0.203 RESID 25 (K): H 7.760 7.760 7.341 0.419 RESID 26 (I): N 119.168 119.168 113.318 5.850 RESID 26 (I): HA 3.974 3.974 4.044 -0.070 RESID 26 (I): CA 64.106 64.106 63.409 0.697 RESID 26 (I): CB 37.556 37.556 37.553 0.003 RESID 26 (I): H 8.055 8.055 7.693 0.362 RESID 27 (G): N 108.257 108.257 108.207 0.050 RESID 27 (G): CA 46.989 46.989 47.278 -0.289 RESID 27 (G): H 8.568 8.568 7.946 0.622 RESID 28 (T): N 112.727 112.727 111.098 1.629 RESID 28 (T): HA 3.912 3.912 4.226 -0.314 RESID 28 (T): CA 64.717 64.717 63.844 0.873 RESID 28 (T): CB 69.375 69.375 68.875 0.500 RESID 28 (T): H 8.059 8.059 7.393 0.666 RESID 29 (E): N 120.068 120.068 121.787 -1.719 RESID 29 (E): CA 57.604 57.604 59.172 -1.568 RESID 29 (E): CB 29.093 29.093 29.395 -0.302 RESID 29 (E): H 8.113 8.113 7.687 0.426 RESID 30 (S): N 114.882 114.882 113.837 1.045 RESID 30 (S): HA 4.374 4.374 4.139 0.235 RESID 30 (S): CA 60.353 60.353 61.058 -0.705 RESID 30 (S): H 8.060 8.060 7.631 0.429 RESID 31 (V): N 122.098 122.098 120.761 1.337 RESID 31 (V): HA 4.017 4.017 3.817 0.200 RESID 31 (V): CA 64.627 64.627 65.244 -0.617 RESID 31 (V): CB 31.985 31.985 31.131 0.854 RESID 31 (V): H 8.127 8.127 7.237 0.890 RESID 32 (E): N 120.280 120.280 120.024 0.256 RESID 32 (E): HA 4.318 4.318 4.148 0.170 RESID 32 (E): CA 57.887 57.887 59.209 -1.322 RESID 32 (E): CB 28.653 28.653 29.270 -0.617 RESID 32 (E): H 8.243 8.243 7.456 0.787 RESID 33 (A): N 121.715 121.715 121.805 -0.090 RESID 33 (A): HA 4.189 4.189 4.067 0.122 RESID 33 (A): CA 54.724 54.724 54.750 -0.026 RESID 33 (A): CB 18.728 18.728 18.108 0.620 RESID 33 (A): H 8.218 8.218 7.560 0.658 RESID 34 (G): N 104.656 104.656 105.685 -1.029 RESID 34 (G): CA 47.074 47.074 46.783 0.291 RESID 34 (G): H 8.308 8.308 7.932 0.376 RESID 35 (R): N 119.958 119.958 121.195 -1.237 RESID 35 (R): HA 4.276 4.276 4.387 -0.111 RESID 35 (R): CA 58.025 58.025 56.259 1.766 RESID 35 (R): CB 30.289 30.289 29.528 0.761 RESID 35 (R): H 7.975 7.975 7.765 0.210 RESID 36 (L): N 118.931 118.931 121.577 -2.646 RESID 36 (L): HA 4.224 4.224 4.136 0.088 RESID 36 (L): CA 57.803 57.803 58.197 -0.394 RESID 36 (L): CB 42.193 42.193 41.954 0.239 RESID 36 (L): H 7.958 7.958 8.306 -0.348 RESID 37 (I): N 118.087 118.087 119.400 -1.313 RESID 37 (I): HA 3.931 3.931 3.748 0.183 RESID 37 (I): CA 63.859 63.859 63.854 0.005 RESID 37 (I): CB 38.039 38.039 37.544 0.495 RESID 37 (I): H 7.904 7.904 8.180 -0.276 RESID 38 (E): N 120.989 120.989 119.997 0.992 RESID 38 (E): HA 4.231 4.231 3.942 0.289 RESID 38 (E): CA 58.445 58.445 59.940 -1.495 RESID 38 (E): CB 29.011 29.011 29.404 -0.393 RESID 38 (E): H 8.041 8.041 7.590 0.451 RESID 39 (L): N 120.111 120.111 118.969 1.142 RESID 39 (L): HA 4.271 4.271 4.097 0.174 RESID 39 (L): CA 57.411 57.411 57.514 -0.103 RESID 39 (L): CB 42.295 42.295 41.371 0.924 RESID 39 (L): H 8.173 8.173 7.769 0.404 RESID 40 (S): N 113.806 113.806 112.268 1.538 RESID 40 (S): HA 4.312 4.312 4.218 0.094 RESID 40 (S): CA 60.406 60.406 60.640 -0.234 RESID 40 (S): CB 63.646 63.646 63.250 0.396 RESID 40 (S): H 8.031 8.031 7.557 0.474 RESID 41 (Q): N 120.139 120.139 118.568 1.571 RESID 41 (Q): HA 4.396 4.396 4.186 0.210 RESID 41 (Q): CA 56.601 56.601 57.955 -1.353 RESID 41 (Q): CB 29.385 29.385 29.639 -0.254 RESID 41 (Q): H 7.956 7.956 7.755 0.201 RESID 42 (E): N 119.728 119.728 114.923 4.805 RESID 42 (E): HA 4.373 4.373 4.357 0.016 RESID 42 (E): CA 57.089 57.089 56.704 0.385 RESID 42 (E): CB 29.355 29.355 31.565 -2.210 RESID 42 (E): H 8.114 8.114 8.598 -0.484 RESID 43 (G): N 108.655 108.655 107.905 0.750 RESID 43 (G): CA 45.623 45.623 45.291 0.332 RESID 43 (G): H 8.325 8.325 8.224 0.101 RESID 44 (G): N 107.872 107.872 107.129 0.743 RESID 44 (G): CA 45.487 45.487 44.798 0.689 RESID 44 (G): H 8.105 8.105 7.582 0.523 RESID 48 (G): CA 45.395 45.395 43.903 1.492 RESID 49 (P): HA 4.469 4.469 4.458 0.011 RESID 49 (P): CA 65.430 65.430 64.331 1.099 RESID 49 (P): CB 32.321 32.321 31.909 0.412 RESID 50 (L): N 116.864 116.864 118.630 -1.766 RESID 50 (L): HA 4.202 4.202 4.191 0.011 RESID 50 (L): CA 57.549 57.549 57.604 -0.055 RESID 50 (L): CB 41.699 41.699 41.450 0.249 RESID 50 (L): H 8.336 8.336 8.057 0.279 RESID 51 (Y): N 118.433 118.433 120.886 -2.453 RESID 51 (Y): HA 4.165 4.165 4.123 0.042 RESID 51 (Y): CA 61.034 61.034 60.887 0.147 RESID 51 (Y): CB 38.484 38.484 38.040 0.444 RESID 51 (Y): H 7.765 7.765 7.802 -0.037 RESID 52 (F): N 117.945 117.945 119.885 -1.940 RESID 52 (F): HA 4.260 4.260 3.493 0.767 RESID 52 (F): CA 61.251 61.251 61.388 -0.137 RESID 52 (F): CB 39.319 39.319 39.140 0.179 RESID 52 (F): H 7.873 7.873 7.660 0.213 RESID 53 (V): N 117.468 117.468 118.860 -1.392 RESID 53 (V): HA 3.652 3.652 3.370 0.282 RESID 53 (V): CA 66.298 66.298 66.302 -0.004 RESID 53 (V): CB 31.810 31.810 31.759 0.051 RESID 53 (V): H 7.864 7.864 7.556 0.308 RESID 54 (V): N 116.929 116.929 120.388 -3.459 RESID 54 (V): HA 3.702 3.702 3.645 0.057 RESID 54 (V): CA 66.067 66.067 66.584 -0.517 RESID 54 (V): CB 31.801 31.801 31.519 0.282 RESID 54 (V): H 7.958 7.958 8.382 -0.424 RESID 55 (N): N 115.543 115.543 116.572 -1.029 RESID 55 (N): HA 4.630 4.630 4.676 -0.046 RESID 55 (N): CA 55.460 55.460 55.246 0.214 RESID 55 (N): CB 39.929 39.929 39.156 0.773 RESID 55 (N): H 7.823 7.823 7.983 -0.160 RESID 56 (V): N 116.125 116.125 117.871 -1.746 RESID 56 (V): HA 4.097 4.097 3.643 0.454 RESID 56 (V): CA 64.139 64.139 64.485 -0.346 RESID 56 (V): CB 32.003 32.003 31.948 0.055 RESID 56 (V): H 7.664 7.664 7.589 0.075 RESID 57 (I): N 116.872 116.872 118.750 -1.878 RESID 57 (I): HA 4.009 4.009 3.752 0.257 RESID 57 (I): CA 63.550 63.550 63.008 0.542 RESID 57 (I): CB 37.763 37.763 36.743 1.020 RESID 57 (I): H 7.587 7.587 8.175 -0.588 RESID 58 (E): N 118.190 118.190 120.432 -2.242 RESID 58 (E): HA 4.199 4.199 4.091 0.108 RESID 58 (E): CA 60.305 60.305 61.654 -1.349 RESID 58 (E): H 8.114 8.114 7.633 0.481 RESID 59 (P): HA 4.509 4.509 4.330 0.179 RESID 59 (P): CA 65.562 65.562 64.957 0.605 RESID 59 (P): CB 31.466 31.466 31.135 0.331 RESID 60 (C): N 115.035 115.035 117.941 -2.906 RESID 60 (C): HA 4.268 4.268 4.155 0.113 RESID 60 (C): CA 62.113 62.113 63.610 -1.497 RESID 60 (C): CB 26.990 26.990 27.580 -0.590 RESID 60 (C): H 7.913 7.913 7.519 0.394 RESID 61 (K): N 121.184 121.184 120.431 0.753 RESID 61 (K): HA 4.272 4.272 4.076 0.196 RESID 61 (K): CA 59.089 59.089 59.808 -0.719 RESID 61 (K): CB 32.428 32.428 32.004 0.424 RESID 61 (K): H 8.197 8.197 7.853 0.344 RESID 62 (K): N 118.253 118.253 118.274 -0.021 RESID 62 (K): CA 57.844 57.844 58.729 -0.885 RESID 62 (K): CB 32.090 32.090 32.077 0.013 RESID 62 (K): H 7.982 7.982 8.096 -0.114 RESID 63 (F): N 118.763 118.763 118.110 0.653 RESID 63 (F): HA 4.255 4.255 4.489 -0.234 RESID 63 (F): CA 60.534 60.534 59.527 1.007 RESID 63 (F): CB 39.150 39.150 39.507 -0.357 RESID 63 (F): H 8.155 8.155 7.604 0.551 RESID 64 (S): N 114.881 114.881 115.531 -0.650 RESID 64 (S): HA 4.268 4.268 3.822 0.446 RESID 64 (S): CA 61.588 61.588 61.433 0.155 RESID 64 (S): CB 63.175 63.175 62.783 0.392 RESID 64 (S): H 8.218 8.218 8.062 0.156 RESID 65 (E): N 120.937 120.937 119.771 1.166 RESID 65 (E): HA 4.284 4.284 4.097 0.187 RESID 65 (E): CA 58.211 58.211 58.407 -0.196 RESID 65 (E): CB 28.962 28.962 29.328 -0.367 RESID 65 (E): H 8.067 8.067 8.013 0.054 RESID 66 (L): N 118.904 118.904 119.374 -0.470 RESID 66 (L): HA 4.263 4.263 4.048 0.215 RESID 66 (L): CA 57.222 57.222 57.486 -0.264 RESID 66 (L): CB 42.325 42.325 41.658 0.667 RESID 66 (L): H 8.003 8.003 7.889 0.114 RESID 67 (T): N 108.190 108.190 112.192 -4.002 RESID 67 (T): HA 4.043 4.043 4.123 -0.080 RESID 67 (T): CA 64.579 64.579 65.154 -0.575 RESID 67 (T): CB 69.410 69.410 68.385 1.025 RESID 67 (T): H 7.783 7.783 7.267 0.516 RESID 68 (G): N 108.141 108.141 107.837 0.304 RESID 68 (G): CA 46.244 46.244 45.516 0.728 RESID 68 (G): H 7.964 7.964 7.446 0.518 RESID 69 (L): N 120.124 120.124 121.275 -1.151 RESID 69 (L): HA 4.352 4.352 4.646 -0.294 RESID 69 (L): CA 56.486 56.486 55.497 0.989 RESID 69 (L): CB 42.374 42.374 42.124 0.250 RESID 69 (L): H 7.749 7.749 7.597 0.152 RESID 70 (V): N 115.546 115.546 118.046 -2.500 RESID 70 (V): HA 3.935 3.935 3.812 0.123 RESID 70 (V): CA 63.630 63.630 64.987 -1.357 RESID 70 (V): CB 32.264 32.264 32.467 -0.202 RESID 70 (V): H 7.607 7.607 7.465 0.142 RESID 71 (F): N 119.035 119.035 114.924 4.111 RESID 71 (F): HA 4.558 4.558 4.394 0.164 RESID 71 (F): CA 58.547 58.547 59.310 -0.763 RESID 71 (F): CB 39.300 39.300 39.650 -0.350 RESID 71 (F): H 7.618 7.618 7.815 -0.197 RESID 72 (Y): N 118.365 118.365 117.787 0.578 RESID 72 (Y): HA 4.579 4.579 4.617 -0.038 RESID 72 (Y): CA 58.097 58.097 59.389 -1.292 RESID 72 (Y): CB 39.244 39.244 40.859 -1.615 RESID 72 (Y): H 7.740 7.740 8.053 -0.313 RESID 73 (L): N 121.184 121.184 120.964 0.220 RESID 73 (L): HA 4.575 4.575 4.703 -0.128 RESID 73 (L): CA 53.549 53.549 51.782 1.767 RESID 73 (L): CB 42.081 42.081 43.402 -1.321 RESID 73 (L): H 7.713 7.713 7.523 0.190 RESID 74 (P): HA 4.638 4.638 4.514 0.124 RESID 74 (P): CA 63.204 63.204 62.728 0.476 RESID 74 (P): CB 31.681 31.681 32.137 -0.456 RESID 75 (T): N 113.231 113.231 113.185 0.046 RESID 75 (T): HA 4.339 4.339 4.407 -0.068 RESID 75 (T): CA 62.684 62.684 61.814 0.870 RESID 75 (T): H 8.217 8.217 8.335 -0.118 RESID 76 (D): N 120.892 120.892 120.110 0.782 RESID 76 (D): HA 4.790 4.790 4.731 0.059 RESID 76 (D): CA 54.239 54.239 53.424 0.815 RESID 76 (D): CB 40.315 40.315 42.254 -1.939 RESID 76 (D): H 8.406 8.406 7.655 0.751 RESID 77 (S): N 115.861 115.861 115.172 0.689 RESID 77 (S): HA 4.345 4.345 4.156 0.189 RESID 77 (S): CA 60.528 60.528 59.894 0.634 RESID 77 (S): CB 63.812 63.812 63.498 0.314 RESID 77 (S): H 8.238 8.238 8.482 -0.244 RESID 78 (G): N 110.440 110.440 105.561 4.879 RESID 78 (G): CA 46.653 46.653 44.985 1.668 RESID 78 (G): H 8.570 8.570 7.689 0.881 RESID 79 (E): N 121.242 121.242 122.013 -0.771 RESID 79 (E): HA 4.320 4.320 4.096 0.224 RESID 79 (E): CA 58.018 58.018 59.246 -1.228 RESID 79 (E): CB 29.082 29.082 29.606 -0.524 RESID 79 (E): H 8.237 8.237 8.255 -0.018 RESID 80 (K): N 119.708 119.708 118.006 1.702 RESID 80 (K): HA 4.319 4.319 4.247 0.072 RESID 80 (K): CA 57.881 57.881 58.062 -0.181 RESID 80 (K): CB 32.746 32.746 32.145 0.601 RESID 80 (K): H 8.252 8.252 8.457 -0.205 RESID 81 (M): N 119.849 119.849 117.509 2.340 RESID 81 (M): HA 4.367 4.367 4.289 0.078 RESID 81 (M): CA 57.845 57.845 59.311 -1.466 RESID 81 (M): CB 32.658 32.658 31.894 0.764 RESID 81 (M): H 8.419 8.419 8.114 0.305 RESID 82 (T): N 114.947 114.947 113.654 1.293 RESID 82 (T): HA 4.132 4.132 3.971 0.161 RESID 82 (T): CA 65.377 65.377 66.656 -1.279 RESID 82 (T): CB 69.035 69.035 68.659 0.376 RESID 82 (T): H 8.115 8.115 7.903 0.212 RESID 83 (E): N 121.416 121.416 119.115 2.301 RESID 83 (E): HA 4.373 4.373 4.250 0.123 RESID 83 (E): CA 58.064 58.064 58.390 -0.326 RESID 83 (E): CB 28.942 28.942 29.788 -0.846 RESID 83 (E): H 8.336 8.336 7.595 0.741 RESID 84 (S): N 115.783 115.783 115.231 0.552 RESID 84 (S): HA 4.278 4.278 4.448 -0.170 RESID 84 (S): CA 61.685 61.685 61.180 0.505 RESID 84 (S): H 8.191 8.191 8.077 0.114 RESID 85 (K): N 121.318 121.318 120.674 0.644 RESID 85 (K): HA 4.085 4.085 4.010 0.075 RESID 85 (K): CA 59.788 59.788 59.374 0.414 RESID 85 (K): CB 32.430 32.430 32.062 0.368 RESID 85 (K): H 8.113 8.113 7.843 0.270 RESID 86 (S): N 115.042 115.042 113.357 1.685 RESID 86 (S): HA 4.389 4.389 4.375 0.014 RESID 86 (S): CA 61.437 61.437 60.226 1.211 RESID 86 (S): CB 63.116 63.116 63.028 0.088 RESID 86 (S): H 8.066 8.066 7.975 0.091 RESID 87 (V): N 122.920 122.920 122.221 0.699 RESID 87 (V): HA 4.380 4.380 3.901 0.479 RESID 87 (V): CA 66.123 66.123 65.525 0.598 RESID 87 (V): CB 31.379 31.379 31.491 -0.112 RESID 87 (V): H 8.103 8.103 7.212 0.891 RESID 88 (L): N 119.501 119.501 118.135 1.366 RESID 88 (L): HA 4.122 4.122 4.075 0.047 RESID 88 (L): CA 57.906 57.906 57.037 0.869 RESID 88 (L): CB 41.944 41.944 41.398 0.546 RESID 88 (L): H 8.146 8.146 7.472 0.674 RESID 89 (K): N 120.285 120.285 119.748 0.537 RESID 89 (K): HA 4.095 4.095 4.009 0.086 RESID 89 (K): CA 59.887 59.887 59.449 0.438 RESID 89 (K): CB 32.226 32.226 32.511 -0.285 RESID 89 (K): H 8.245 8.245 7.604 0.641 RESID 90 (S): N 115.131 115.131 114.796 0.335 RESID 90 (S): HA 4.362 4.362 4.307 0.055 RESID 90 (S): CA 61.815 61.815 60.690 1.125 RESID 90 (S): H 8.037 8.037 8.024 0.013 RESID 91 (L): N 120.855 120.855 122.344 -1.489 RESID 91 (L): HA 4.148 4.148 4.260 -0.112 RESID 91 (L): CA 58.413 58.413 57.274 1.139 RESID 91 (L): CB 42.175 42.175 41.825 0.350 RESID 91 (L): H 8.445 8.445 7.284 1.161 RESID 92 (T): N 112.933 112.933 115.438 -2.505 RESID 92 (T): HA 3.904 3.904 3.870 0.034 RESID 92 (T): CA 67.390 67.390 67.198 0.192 RESID 92 (T): CB 69.367 69.367 68.502 0.865 RESID 92 (T): H 8.383 8.383 7.692 0.691 RESID 93 (E): N 120.387 120.387 120.170 0.217 RESID 93 (E): CA 59.487 59.487 59.382 0.105 RESID 93 (E): CB 29.145 29.145 29.578 -0.433 RESID 93 (E): H 7.971 7.971 8.157 -0.186 RESID 94 (K): N 118.470 118.470 118.343 0.127 RESID 94 (K): HA 4.166 4.166 4.213 -0.047 RESID 94 (K): CA 59.046 59.046 57.825 1.221 RESID 94 (K): CB 32.347 32.347 32.482 -0.135 RESID 94 (K): H 7.804 7.804 7.978 -0.174 RESID 95 (L): N 118.397 118.397 121.715 -3.318 RESID 95 (L): HA 4.159 4.159 4.668 -0.509 RESID 95 (L): CA 57.877 57.877 57.359 0.518 RESID 95 (L): CB 41.949 41.949 42.227 -0.278 RESID 95 (L): H 8.256 8.256 7.836 0.420 RESID 96 (K): N 117.747 117.747 119.228 -1.481 RESID 96 (K): HA 3.940 3.940 4.013 -0.073 RESID 96 (K): CA 60.282 60.282 59.620 0.662 RESID 96 (K): CB 32.349 32.349 31.974 0.375 RESID 96 (K): H 8.105 8.105 8.735 -0.630 RESID 97 (K): N 116.451 116.451 119.787 -3.336 RESID 97 (K): HA 4.167 4.167 4.186 -0.019 RESID 97 (K): CA 58.543 58.543 57.558 0.985 RESID 97 (K): CB 32.151 32.151 32.140 0.011 RESID 97 (K): H 7.520 7.520 7.583 -0.063 RESID 98 (I): N 117.587 117.587 123.052 -5.465 RESID 98 (I): HA 3.930 3.930 3.747 0.183 RESID 98 (I): CA 64.299 64.299 63.824 0.475 RESID 98 (I): CB 37.749 37.749 38.026 -0.277 RESID 98 (I): H 7.782 7.782 8.429 -0.647 RESID 99 (V): N 116.989 116.989 119.907 -2.918 RESID 99 (V): HA 3.825 3.825 3.664 0.161 RESID 99 (V): CA 65.963 65.963 65.111 0.852 RESID 99 (V): CB 31.482 31.482 31.819 -0.337 RESID 99 (V): H 7.917 7.917 7.549 0.368 RESID 100 (E): N 116.782 116.782 119.413 -2.631 RESID 100 (E): HA 4.213 4.213 4.182 0.031 RESID 100 (E): CA 57.974 57.974 58.127 -0.153 RESID 100 (E): CB 28.923 28.923 30.363 -1.440 RESID 100 (E): H 7.702 7.702 8.226 -0.524 RESID 101 (L): N 118.218 118.218 120.079 -1.861 RESID 101 (L): HA 4.155 4.155 4.360 -0.205 RESID 101 (L): CA 55.736 55.736 56.480 -0.744 RESID 101 (L): CB 43.039 43.039 44.383 -1.344 RESID 101 (L): H 7.751 7.751 7.698 0.053 RESID 102 (I): N 119.412 119.412 117.339 2.073 RESID 102 (I): HA 3.727 3.727 4.486 -0.759 RESID 102 (I): CA 61.809 61.809 58.971 2.838 RESID 102 (I): H 7.559 7.559 8.262 -0.703 RESID 103 (P): HA 4.587 4.587 4.334 0.253 RESID 103 (P): CA 64.289 64.289 64.240 0.049 RESID 103 (P): CB 31.886 31.886 31.878 0.008 RESID 104 (S): N 112.794 112.794 113.546 -0.752 RESID 104 (S): HA 4.571 4.571 4.338 0.233 RESID 104 (S): CA 59.286 59.286 61.362 -2.076 RESID 104 (S): CB 63.849 63.849 63.075 0.774 RESID 104 (S): H 8.100 8.100 8.488 -0.388 RESID 105 (T): N 114.655 114.655 113.096 1.559 RESID 105 (T): HA 4.318 4.318 4.364 -0.046 RESID 105 (T): CA 64.056 64.056 64.149 -0.093 RESID 105 (T): CB 69.861 69.861 69.199 0.662 RESID 105 (T): H 8.186 8.186 7.590 0.596 RESID 106 (S): N 116.165 116.165 118.214 -2.049 RESID 106 (S): HA 4.344 4.344 4.144 0.200 RESID 106 (S): CA 60.864 60.864 61.811 -0.947 RESID 106 (S): CB 63.462 63.462 62.502 0.960 RESID 106 (S): H 8.200 8.200 8.051 0.149 RESID 107 (S): N 116.732 116.732 118.227 -1.495 RESID 107 (S): HA 4.413 4.413 4.251 0.162 RESID 107 (S): CA 60.051 60.051 60.748 -0.697 RESID 107 (S): CB 63.921 63.921 62.892 1.029 RESID 107 (S): H 8.114 8.114 8.054 0.060 RESID 108 (A): N 122.523 122.523 122.261 0.262 RESID 108 (A): HA 4.434 4.434 4.337 0.097 RESID 108 (A): CA 53.482 53.482 53.531 -0.049 RESID 108 (A): CB 19.331 19.331 18.874 0.457 RESID 108 (A): H 8.022 8.022 8.053 -0.031 RESID 109 (V): N 117.146 117.146 121.200 -4.054 RESID 109 (V): HA 3.788 3.788 3.656 0.132 RESID 109 (V): CA 66.835 66.835 68.734 -1.899 RESID 109 (V): H 7.829 7.829 8.363 -0.534 RESID 110 (P): HA 4.480 4.480 4.287 0.193 RESID 110 (P): CA 65.445 65.445 64.927 0.518 RESID 110 (P): CB 31.379 31.379 31.164 0.215 RESID 111 (L): N 117.393 117.393 118.846 -1.453 RESID 111 (L): HA 4.213 4.213 4.255 -0.042 RESID 111 (L): CA 57.782 57.782 56.572 1.210 RESID 111 (L): CB 42.448 42.448 42.136 0.312 RESID 111 (L): H 7.538 7.538 7.550 -0.012 RESID 112 (I): N 117.001 117.001 119.552 -2.551 RESID 112 (I): HA 4.001 4.001 3.668 0.333 RESID 112 (I): CA 64.626 64.626 63.166 1.460 RESID 112 (I): H 8.118 8.118 8.663 -0.545 RESID 113 (G): N 106.840 106.840 108.603 -1.763 RESID 113 (G): CA 47.772 47.772 47.097 0.675 RESID 113 (G): H 8.409 8.409 8.411 -0.002 RESID 114 (K): N 120.736 120.736 121.581 -0.845 RESID 114 (K): HA 4.120 4.120 3.979 0.141 RESID 114 (K): CA 59.138 59.138 58.929 0.209 RESID 114 (K): H 7.847 7.847 7.239 0.608 RESID 115 (Y): N 117.055 117.055 117.479 -0.424 RESID 115 (Y): HA 4.272 4.272 4.607 -0.335 RESID 115 (Y): CA 60.430 60.430 58.542 1.887 RESID 115 (Y): H 7.891 7.891 7.616 0.275 RESID 116 (M): H 8.170 8.170 7.748 0.422 RESID 117 (L): N 117.768 117.768 118.356 -0.588 RESID 117 (L): HA 3.909 3.909 4.014 -0.105 RESID 117 (L): CA 58.594 58.594 57.978 0.616 RESID 117 (L): CB 41.336 41.336 41.621 -0.285 RESID 117 (L): H 7.781 7.781 7.717 0.064 RESID 118 (F): N 118.204 118.204 119.659 -1.455 RESID 118 (F): HA 4.428 4.428 4.115 0.313 RESID 118 (F): CA 60.735 60.735 62.194 -1.459 RESID 118 (F): H 8.024 8.024 7.757 0.267 RESID 119 (T): N 114.941 114.941 114.586 0.355 RESID 119 (T): HA 3.972 3.972 4.045 -0.073 RESID 119 (T): CA 67.518 67.518 66.641 0.877 RESID 119 (T): CB 69.194 69.194 68.549 0.645 RESID 119 (T): H 8.171 8.171 7.928 0.243 RESID 120 (K): N 121.758 121.758 121.295 0.463 RESID 120 (K): HA 3.980 3.980 3.999 -0.019 RESID 120 (K): CA 60.810 60.810 59.599 1.211 RESID 120 (K): CB 32.515 32.515 32.388 0.127 RESID 120 (K): H 8.359 8.359 7.554 0.805 RESID 121 (E): N 117.504 117.504 116.829 0.675 RESID 121 (E): HA 4.214 4.214 4.225 -0.011 RESID 121 (E): CA 59.240 59.240 58.105 1.135 RESID 121 (E): CB 28.383 28.383 30.078 -1.695 RESID 121 (E): H 8.222 8.222 7.776 0.446 RESID 122 (F): N 121.586 121.586 119.562 2.024 RESID 122 (F): HA 4.294 4.294 4.502 -0.208 RESID 122 (F): CA 61.574 61.574 60.554 1.020 RESID 122 (F): CB 39.359 39.359 40.524 -1.165 RESID 122 (F): H 8.562 8.562 7.975 0.587 RESID 123 (V): N 121.558 121.558 119.219 2.339 RESID 123 (V): HA 3.516 3.516 3.721 -0.205 RESID 123 (V): CA 67.608 67.608 66.706 0.903 RESID 123 (V): CB 31.461 31.461 30.773 0.688 RESID 123 (V): H 8.784 8.784 8.076 0.708 RESID 124 (E): N 118.314 118.314 119.894 -1.580 RESID 124 (E): HA 4.042 4.042 4.063 -0.021 RESID 124 (E): CA 60.207 60.207 58.959 1.248 RESID 124 (E): CB 28.425 28.425 29.003 -0.578 RESID 124 (E): H 8.564 8.564 8.099 0.465 RESID 125 (S): N 114.779 114.779 115.575 -0.796 RESID 125 (S): HA 4.265 4.265 4.005 0.260 RESID 125 (S): CA 62.342 62.342 61.784 0.558 RESID 125 (S): CB 63.162 63.162 62.745 0.417 RESID 125 (S): H 8.348 8.348 8.192 0.156 RESID 126 (S): N 118.464 118.464 117.476 0.988 RESID 126 (S): HA 4.069 4.069 4.250 -0.181 RESID 126 (S): CA 62.846 62.846 61.319 1.526 RESID 126 (S): H 8.144 8.144 7.618 0.526 RESID 127 (I): N 124.705 124.705 120.446 4.259 RESID 127 (I): HA 3.681 3.681 3.910 -0.229 RESID 127 (I): CA 65.641 65.641 63.676 1.965 RESID 127 (I): CB 38.034 38.034 37.994 0.040 RESID 127 (I): H 8.280 8.280 7.641 0.639 RESID 128 (K): N 119.907 119.907 119.413 0.494 RESID 128 (K): CA 59.885 59.885 59.112 0.773 RESID 128 (K): CB 32.248 32.248 32.122 0.126 RESID 128 (K): H 7.741 7.741 7.413 0.328 RESID 129 (I): N 118.807 118.807 116.066 2.741 RESID 129 (I): HA 4.107 4.107 3.931 0.176 RESID 129 (I): CA 64.392 64.392 64.371 0.021 RESID 129 (I): CB 38.050 38.050 38.668 -0.618 RESID 129 (I): H 8.215 8.215 7.330 0.885 RESID 130 (T): N 117.328 117.328 115.024 2.304 RESID 130 (T): HA 3.921 3.921 3.755 0.166 RESID 130 (T): CA 68.210 68.210 65.964 2.246 RESID 130 (T): H 7.988 7.988 7.563 0.425 RESID 131 (E): N 118.968 118.968 121.094 -2.126 RESID 131 (E): HA 3.978 3.978 3.982 -0.004 RESID 131 (E): CA 59.600 59.600 58.750 0.850 RESID 131 (E): H 8.439 8.439 7.954 0.485 RESID 132 (E): N 118.712 118.712 117.890 0.822 RESID 132 (E): HA 4.226 4.226 4.255 -0.029 RESID 132 (E): CA 59.267 59.267 58.176 1.091 RESID 132 (E): CB 28.619 28.619 30.240 -1.621 RESID 132 (E): H 7.987 7.987 7.842 0.145 RESID 133 (V): N 120.060 120.060 120.300 -0.240 RESID 133 (V): HA 3.867 3.867 4.015 -0.148 RESID 133 (V): CA 66.330 66.330 63.838 2.492 RESID 133 (V): CB 32.156 32.156 32.235 -0.079 RESID 133 (V): H 8.341 8.341 7.546 0.795 RESID 134 (I): N 119.699 119.699 121.815 -2.116 RESID 134 (I): HA 3.860 3.860 3.696 0.164 RESID 134 (I): CA 65.184 65.184 64.626 0.558 RESID 134 (I): CB 37.902 37.902 37.586 0.316 RESID 134 (I): H 8.331 8.331 8.563 -0.232 RESID 135 (N): N 117.396 117.396 116.447 0.949 RESID 135 (N): HA 4.675 4.675 4.441 0.234 RESID 135 (N): CA 55.505 55.505 55.990 -0.485 RESID 135 (N): CB 39.127 39.127 37.957 1.170 RESID 135 (N): H 8.318 8.318 8.311 0.007 RESID 136 (T): N 111.419 111.419 113.803 -2.384 RESID 136 (T): HA 4.308 4.308 4.319 -0.011 RESID 136 (T): CA 63.872 63.872 65.223 -1.351 RESID 136 (T): CB 69.779 69.779 68.777 1.002 RESID 136 (T): H 8.006 8.006 7.976 0.030 RESID 137 (H): N 118.612 118.612 121.393 -2.781 RESID 137 (H): HA 4.703 4.703 4.189 0.514 RESID 137 (H): CA 56.460 56.460 59.821 -3.361 RESID 137 (H): CB 28.712 28.712 30.076 -1.364 RESID 137 (H): H 8.013 8.013 7.966 0.047 RESID 138 (H): N 118.709 118.709 117.572 1.137 RESID 138 (H): HA 4.826 4.826 4.231 0.595 RESID 138 (H): CA 55.514 55.514 58.563 -3.049 RESID 138 (H): CB 29.246 29.246 30.334 -1.089 RESID 138 (H): H 8.169 8.169 8.295 -0.126 RESID 139 (R): N 123.025 123.025 119.056 3.969 RESID 139 (R): HA 4.566 4.566 3.893 0.673 RESID 139 (R): CA 56.394 56.394 58.031 -1.637 RESID 139 (R): CB 31.021 31.021 30.755 0.266 RESID 139 (R): H 8.419 8.419 8.161 0.258 N HA C CA CB H RESID 9 (A): -2.472 -0.058 ----- 0.459 -1.146 -0.052 RESID 10 (M): 1.728 -0.038 ----- -0.632 -0.294 0.143 RESID 11 (V): 4.896 -0.131 ----- 1.366 0.617 0.351 RESID 12 (I): -0.975 -0.193 ----- 0.596 -0.958 -0.270 RESID 13 (D): -0.093 -0.271 ----- 1.247 -1.697 0.351 RESID 14 (H): -3.010 0.049 ----- -1.015 -1.856 0.458 RESID 15 (I): 0.520 -0.121 ----- 1.850 1.044 0.525 RESID 16 (L): -3.199 0.357 ----- -0.010 ----- 0.348 RESID 17 (K): 0.889 0.058 ----- 0.808 0.355 0.075 RESID 18 (C): -1.156 -0.064 ----- 1.456 -0.001 -0.232 RESID 19 (V): -1.695 -0.261 ----- 1.292 0.065 0.678 RESID 20 (F): 0.624 -0.090 ----- 1.010 0.101 -0.135 RESID 21 (D): -1.494 -0.073 ----- 0.294 -0.756 0.801 RESID 22 (K): -1.370 0.015 ----- 0.498 0.029 0.279 RESID 23 (I): -1.716 0.155 ----- 0.195 ----- 0.742 RESID 24 (C): 1.897 -0.185 ----- 1.833 -0.621 0.347 RESID 25 (K): -2.175 ----- ----- -0.856 -0.203 0.419 RESID 26 (I): 5.850 -0.070 ----- 0.697 0.003 0.362 RESID 27 (G): 0.050 ----- ----- -0.289 ----- 0.622 RESID 28 (T): 1.629 -0.314 ----- 0.873 0.500 0.666 RESID 29 (E): -1.719 ----- ----- -1.568 -0.302 0.426 RESID 30 (S): 1.045 0.235 ----- -0.705 ----- 0.429 RESID 31 (V): 1.337 0.200 ----- -0.617 0.854 0.890 RESID 32 (E): 0.256 0.170 ----- -1.322 -0.617 0.787 RESID 33 (A): -0.090 0.122 ----- -0.026 0.620 0.658 RESID 34 (G): -1.029 ----- ----- 0.291 ----- 0.376 RESID 35 (R): -1.237 -0.111 ----- 1.766 0.761 0.210 RESID 36 (L): -2.646 0.088 ----- -0.394 0.239 -0.348 RESID 37 (I): -1.313 0.183 ----- 0.005 0.495 -0.276 RESID 38 (E): 0.992 0.289 ----- -1.495 -0.393 0.451 RESID 39 (L): 1.142 0.174 ----- -0.103 0.924 0.404 RESID 40 (S): 1.538 0.094 ----- -0.234 0.396 0.474 RESID 41 (Q): 1.571 0.210 ----- -1.353 -0.254 0.201 RESID 42 (E): 4.805 0.016 ----- 0.385 -2.210 -0.484 RESID 43 (G): 0.750 ----- ----- 0.332 ----- 0.101 RESID 44 (G): 0.743 ----- ----- 0.689 ----- 0.523 RESID 48 (G): ----- ----- ----- 1.492 ----- ----- RESID 49 (P): ----- 0.011 ----- 1.099 0.412 ----- RESID 50 (L): -1.766 0.011 ----- -0.055 0.249 0.279 RESID 51 (Y): -2.453 0.042 ----- 0.147 0.444 -0.037 RESID 52 (F): -1.940 0.767 ----- -0.137 0.179 0.213 RESID 53 (V): -1.392 0.282 ----- -0.004 0.051 0.308 RESID 54 (V): -3.459 0.057 ----- -0.517 0.282 -0.424 RESID 55 (N): -1.029 -0.046 ----- 0.214 0.773 -0.160 RESID 56 (V): -1.746 0.454 ----- -0.346 0.055 0.075 RESID 57 (I): -1.878 0.257 ----- 0.542 1.020 -0.588 RESID 58 (E): -2.242 0.108 ----- -1.349 ----- 0.481 RESID 59 (P): ----- 0.179 ----- 0.605 0.331 ----- RESID 60 (C): -2.906 0.113 ----- -1.497 -0.590 0.394 RESID 61 (K): 0.753 0.196 ----- -0.719 0.424 0.344 RESID 62 (K): -0.021 ----- ----- -0.885 0.013 -0.114 RESID 63 (F): 0.653 -0.234 ----- 1.007 -0.357 0.551 RESID 64 (S): -0.650 0.446 ----- 0.155 0.392 0.156 RESID 65 (E): 1.166 0.187 ----- -0.196 -0.367 0.054 RESID 66 (L): -0.470 0.215 ----- -0.264 0.667 0.114 RESID 67 (T): -4.002 -0.080 ----- -0.575 1.025 0.516 RESID 68 (G): 0.304 ----- ----- 0.728 ----- 0.518 RESID 69 (L): -1.151 -0.294 ----- 0.989 0.250 0.152 RESID 70 (V): -2.500 0.123 ----- -1.357 -0.202 0.142 RESID 71 (F): 4.111 0.164 ----- -0.763 -0.350 -0.197 RESID 72 (Y): 0.578 -0.038 ----- -1.292 -1.615 -0.313 RESID 73 (L): 0.220 -0.128 ----- 1.767 -1.321 0.190 RESID 74 (P): ----- 0.124 ----- 0.476 -0.456 ----- RESID 75 (T): 0.046 -0.068 ----- 0.870 ----- -0.118 RESID 76 (D): 0.782 0.059 ----- 0.815 -1.939 0.751 RESID 77 (S): 0.689 0.189 ----- 0.634 0.314 -0.244 RESID 78 (G): 4.879 ----- ----- 1.668 ----- 0.881 RESID 79 (E): -0.771 0.224 ----- -1.228 -0.524 -0.018 RESID 80 (K): 1.702 0.072 ----- -0.181 0.601 -0.205 RESID 81 (M): 2.340 0.078 ----- -1.466 0.764 0.305 RESID 82 (T): 1.293 0.161 ----- -1.279 0.376 0.212 RESID 83 (E): 2.301 0.123 ----- -0.326 -0.846 0.741 RESID 84 (S): 0.552 -0.170 ----- 0.505 ----- 0.114 RESID 85 (K): 0.644 0.075 ----- 0.414 0.368 0.270 RESID 86 (S): 1.685 0.014 ----- 1.211 0.088 0.091 RESID 87 (V): 0.699 0.479 ----- 0.598 -0.112 0.891 RESID 88 (L): 1.366 0.047 ----- 0.869 0.546 0.674 RESID 89 (K): 0.537 0.086 ----- 0.438 -0.285 0.641 RESID 90 (S): 0.335 0.055 ----- 1.125 ----- 0.013 RESID 91 (L): -1.489 -0.112 ----- 1.139 0.350 1.161 RESID 92 (T): -2.505 0.034 ----- 0.192 0.865 0.691 RESID 93 (E): 0.217 ----- ----- 0.105 -0.433 -0.186 RESID 94 (K): 0.127 -0.047 ----- 1.221 -0.135 -0.174 RESID 95 (L): -3.318 -0.509 ----- 0.518 -0.278 0.420 RESID 96 (K): -1.481 -0.073 ----- 0.662 0.375 -0.630 RESID 97 (K): -3.336 -0.019 ----- 0.985 0.011 -0.063 RESID 98 (I): -5.465 0.183 ----- 0.475 -0.277 -0.647 RESID 99 (V): -2.918 0.161 ----- 0.852 -0.337 0.368 RESID 100 (E): -2.631 0.031 ----- -0.153 -1.440 -0.524 RESID 101 (L): -1.861 -0.205 ----- -0.744 -1.344 0.053 RESID 102 (I): 2.073 -0.759 ----- 2.838 ----- -0.703 RESID 103 (P): ----- 0.253 ----- 0.049 0.008 ----- RESID 104 (S): -0.752 0.233 ----- -2.076 0.774 -0.388 RESID 105 (T): 1.559 -0.046 ----- -0.093 0.662 0.596 RESID 106 (S): -2.049 0.200 ----- -0.947 0.960 0.149 RESID 107 (S): -1.495 0.162 ----- -0.697 1.029 0.060 RESID 108 (A): 0.262 0.097 ----- -0.049 0.457 -0.031 RESID 109 (V): -4.054 0.132 ----- -1.899 ----- -0.534 RESID 110 (P): ----- 0.193 ----- 0.518 0.215 ----- RESID 111 (L): -1.453 -0.042 ----- 1.210 0.312 -0.012 RESID 112 (I): -2.551 0.333 ----- 1.460 ----- -0.545 RESID 113 (G): -1.763 ----- ----- 0.675 ----- -0.002 RESID 114 (K): -0.845 0.141 ----- 0.209 ----- 0.608 RESID 115 (Y): -0.424 -0.335 ----- 1.887 ----- 0.275 RESID 116 (M): ----- ----- ----- ----- ----- 0.422 RESID 117 (L): -0.588 -0.105 ----- 0.616 -0.285 0.064 RESID 118 (F): -1.455 0.313 ----- -1.459 ----- 0.267 RESID 119 (T): 0.355 -0.073 ----- 0.877 0.645 0.243 RESID 120 (K): 0.463 -0.019 ----- 1.211 0.127 0.805 RESID 121 (E): 0.675 -0.011 ----- 1.135 -1.695 0.446 RESID 122 (F): 2.024 -0.208 ----- 1.020 -1.165 0.587 RESID 123 (V): 2.339 -0.205 ----- 0.903 0.688 0.708 RESID 124 (E): -1.580 -0.021 ----- 1.248 -0.578 0.465 RESID 125 (S): -0.796 0.260 ----- 0.558 0.417 0.156 RESID 126 (S): 0.988 -0.181 ----- 1.526 ----- 0.526 RESID 127 (I): 4.259 -0.229 ----- 1.965 0.040 0.639 RESID 128 (K): 0.494 ----- ----- 0.773 0.126 0.328 RESID 129 (I): 2.741 0.176 ----- 0.021 -0.618 0.885 RESID 130 (T): 2.304 0.166 ----- 2.246 ----- 0.425 RESID 131 (E): -2.126 -0.004 ----- 0.850 ----- 0.485 RESID 132 (E): 0.822 -0.029 ----- 1.091 -1.621 0.145 RESID 133 (V): -0.240 -0.148 ----- 2.492 -0.079 0.795 RESID 134 (I): -2.116 0.164 ----- 0.558 0.316 -0.232 RESID 135 (N): 0.949 0.234 ----- -0.485 1.170 0.007 RESID 136 (T): -2.384 -0.011 ----- -1.351 1.002 0.030 RESID 137 (H): -2.781 0.514 ----- -3.361 -1.364 0.047 RESID 138 (H): 1.137 0.595 ----- -3.049 -1.089 -0.126 RESID 139 (R): 3.969 0.673 ----- -1.637 0.266 0.258 DATA CS_STAT_INFO N RMS: 2.058 ppm Count: 121 Average Difference: 0.203 +/- 2.057 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 131 Average Difference: -0.062 +/- 0.226 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: 1.101 ppm Count: 128 Average Difference: -0.217 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 0.762 ppm Count: 104 Average Difference: 0.064 +/- 0.763 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 123 Average Difference: -0.229 +/- 0.392 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.717 0.021 RESID 8 (H): CA 55.776 55.776 54.642 1.134 RESID 8 (H): CB 29.344 29.344 30.244 -0.900 RESID 8 (H): H 8.686 8.686 7.745 0.941 RESID 9 (A): N 124.079 124.079 125.809 -1.730 RESID 9 (A): HA 4.387 4.387 4.366 0.021 RESID 9 (A): CA 53.287 53.287 52.506 0.781 RESID 9 (A): CB 19.175 19.175 20.648 -1.473 RESID 9 (A): H 8.457 8.457 8.412 0.045 RESID 10 (M): N 120.430 120.430 119.228 1.202 RESID 10 (M): HA 4.390 4.390 4.398 -0.008 RESID 10 (M): CA 57.753 57.753 58.176 -0.423 RESID 10 (M): CB 32.355 32.355 33.071 -0.716 RESID 10 (M): H 8.545 8.545 8.283 0.262 RESID 11 (V): N 119.159 119.159 114.410 4.749 RESID 11 (V): HA 4.016 4.016 4.149 -0.133 RESID 11 (V): CA 65.271 65.271 64.425 0.846 RESID 11 (V): CB 31.611 31.611 31.654 -0.043 RESID 11 (V): H 8.339 8.339 7.968 0.371 RESID 12 (I): N 119.461 119.461 120.771 -1.310 RESID 12 (I): HA 3.953 3.953 4.118 -0.165 RESID 12 (I): CA 64.334 64.334 63.749 0.584 RESID 12 (I): CB 37.496 37.496 38.371 -0.875 RESID 12 (I): H 7.705 7.705 7.942 -0.237 RESID 13 (D): N 119.460 119.460 119.890 -0.430 RESID 13 (D): HA 4.384 4.384 4.536 -0.152 RESID 13 (D): CA 57.524 57.524 56.530 0.994 RESID 13 (D): CB 39.412 39.412 41.059 -1.647 RESID 13 (D): H 8.172 8.172 7.845 0.327 RESID 14 (H): N 116.421 116.421 119.014 -2.593 RESID 14 (H): HA 4.540 4.540 4.485 0.055 RESID 14 (H): CA 58.748 58.748 58.770 -0.022 RESID 14 (H): CB 28.652 28.652 30.609 -1.957 RESID 14 (H): H 8.138 8.138 7.611 0.527 RESID 15 (I): N 119.970 119.970 120.237 -0.267 RESID 15 (I): HA 3.808 3.808 3.760 0.048 RESID 15 (I): CA 65.404 65.404 64.492 0.912 RESID 15 (I): CB 37.787 37.787 37.756 0.031 RESID 15 (I): H 8.224 8.224 7.766 0.458 RESID 16 (L): N 118.635 118.635 121.248 -2.613 RESID 16 (L): HA 3.992 3.992 3.349 0.643 RESID 16 (L): CA 58.786 58.786 58.003 0.783 RESID 16 (L): H 8.480 8.480 7.752 0.728 RESID 17 (K): N 118.257 118.257 118.459 -0.202 RESID 17 (K): HA 4.094 4.094 4.084 0.010 RESID 17 (K): CA 59.882 59.882 59.371 0.511 RESID 17 (K): CB 32.216 32.216 31.809 0.407 RESID 17 (K): H 8.098 8.098 7.878 0.220 RESID 18 (C): N 117.220 117.220 117.416 -0.196 RESID 18 (C): HA 4.329 4.329 4.227 0.102 RESID 18 (C): CA 63.218 63.218 63.004 0.214 RESID 18 (C): CB 26.822 26.822 27.653 -0.831 RESID 18 (C): H 7.899 7.899 7.884 0.015 RESID 19 (V): N 118.929 118.929 120.052 -1.123 RESID 19 (V): HA 3.725 3.725 3.989 -0.264 RESID 19 (V): CA 67.080 67.080 65.201 1.879 RESID 19 (V): CB 32.057 32.057 31.907 0.150 RESID 19 (V): H 8.352 8.352 7.302 1.050 RESID 20 (F): N 120.244 120.244 120.128 0.116 RESID 20 (F): HA 4.274 4.274 4.371 -0.097 RESID 20 (F): CA 61.626 61.626 59.582 2.044 RESID 20 (F): CB 39.080 39.080 38.826 0.254 RESID 20 (F): H 8.791 8.791 8.659 0.132 RESID 21 (D): N 118.761 118.761 120.276 -1.515 RESID 21 (D): HA 4.363 4.363 4.451 -0.088 RESID 21 (D): CA 57.517 57.517 57.283 0.234 RESID 21 (D): CB 40.068 40.068 41.129 -1.061 RESID 21 (D): H 8.705 8.705 8.149 0.556 RESID 22 (K): N 118.200 118.200 120.011 -1.811 RESID 22 (K): HA 4.194 4.194 3.950 0.244 RESID 22 (K): CA 58.593 58.593 59.411 -0.818 RESID 22 (K): CB 32.299 32.299 32.277 0.022 RESID 22 (K): H 7.810 7.810 7.470 0.340 RESID 23 (I): N 118.534 118.534 119.542 -1.008 RESID 23 (I): HA 3.781 3.781 3.702 0.079 RESID 23 (I): CA 65.096 65.096 65.203 -0.107 RESID 23 (I): H 8.351 8.351 7.594 0.757 RESID 24 (C): N 117.155 117.155 115.079 2.076 RESID 24 (C): HA 4.049 4.049 4.276 -0.227 RESID 24 (C): CA 63.499 63.499 60.940 2.559 RESID 24 (C): CB 26.626 26.626 26.800 -0.174 RESID 24 (C): H 8.203 8.203 7.779 0.424 RESID 25 (K): N 119.995 119.995 122.715 -2.720 RESID 25 (K): CA 58.762 58.762 59.624 -0.862 RESID 25 (K): CB 32.385 32.385 32.427 -0.042 RESID 25 (K): H 7.760 7.760 7.278 0.482 RESID 26 (I): N 119.168 119.168 117.750 1.418 RESID 26 (I): HA 3.974 3.974 3.933 0.041 RESID 26 (I): CA 64.106 64.106 62.211 1.895 RESID 26 (I): CB 37.556 37.556 38.156 -0.600 RESID 26 (I): H 8.055 8.055 7.902 0.153 RESID 27 (G): N 108.257 108.257 107.793 0.464 RESID 27 (G): CA 46.989 46.989 47.783 -0.794 RESID 27 (G): H 8.568 8.568 8.063 0.505 RESID 28 (T): N 112.727 112.727 113.566 -0.839 RESID 28 (T): HA 3.912 3.912 4.023 -0.111 RESID 28 (T): CA 64.717 64.717 65.282 -0.565 RESID 28 (T): CB 69.375 69.375 68.073 1.302 RESID 28 (T): H 8.059 8.059 7.595 0.464 RESID 29 (E): N 120.068 120.068 120.414 -0.346 RESID 29 (E): CA 57.604 57.604 59.368 -1.764 RESID 29 (E): CB 29.093 29.093 29.067 0.026 RESID 29 (E): H 8.113 8.113 8.101 0.012 RESID 30 (S): N 114.882 114.882 115.077 -0.195 RESID 30 (S): HA 4.374 4.374 4.159 0.215 RESID 30 (S): CA 60.353 60.353 60.677 -0.324 RESID 30 (S): H 8.060 8.060 7.625 0.435 RESID 31 (V): N 122.098 122.098 120.517 1.581 RESID 31 (V): HA 4.017 4.017 3.752 0.265 RESID 31 (V): CA 64.627 64.627 65.840 -1.213 RESID 31 (V): CB 31.985 31.985 31.344 0.641 RESID 31 (V): H 8.127 8.127 7.631 0.496 RESID 32 (E): N 120.280 120.280 120.284 -0.004 RESID 32 (E): HA 4.318 4.318 4.101 0.217 RESID 32 (E): CA 57.887 57.887 59.643 -1.756 RESID 32 (E): CB 28.653 28.653 29.447 -0.794 RESID 32 (E): H 8.243 8.243 7.485 0.758 RESID 33 (A): N 121.715 121.715 121.356 0.359 RESID 33 (A): HA 4.189 4.189 4.026 0.163 RESID 33 (A): CA 54.724 54.724 54.506 0.218 RESID 33 (A): CB 18.728 18.728 17.857 0.871 RESID 33 (A): H 8.218 8.218 7.494 0.724 RESID 34 (G): N 104.656 104.656 105.820 -1.164 RESID 34 (G): CA 47.074 47.074 46.622 0.452 RESID 34 (G): H 8.308 8.308 7.943 0.365 RESID 35 (R): N 119.958 119.958 121.822 -1.864 RESID 35 (R): HA 4.276 4.276 4.354 -0.078 RESID 35 (R): CA 58.025 58.025 56.420 1.605 RESID 35 (R): CB 30.289 30.289 29.895 0.393 RESID 35 (R): H 7.975 7.975 7.475 0.500 RESID 36 (L): N 118.931 118.931 121.171 -2.240 RESID 36 (L): HA 4.224 4.224 4.074 0.150 RESID 36 (L): CA 57.803 57.803 58.382 -0.579 RESID 36 (L): CB 42.193 42.193 41.962 0.231 RESID 36 (L): H 7.958 7.958 8.540 -0.582 RESID 37 (I): N 118.087 118.087 118.032 0.055 RESID 37 (I): HA 3.931 3.931 3.802 0.129 RESID 37 (I): CA 63.859 63.859 62.848 1.011 RESID 37 (I): CB 38.039 38.039 37.948 0.091 RESID 37 (I): H 7.904 7.904 7.603 0.301 RESID 38 (E): N 120.989 120.989 121.556 -0.567 RESID 38 (E): HA 4.231 4.231 3.954 0.277 RESID 38 (E): CA 58.445 58.445 59.853 -1.408 RESID 38 (E): CB 29.011 29.011 29.352 -0.341 RESID 38 (E): H 8.041 8.041 7.631 0.410 RESID 39 (L): N 120.111 120.111 118.586 1.525 RESID 39 (L): HA 4.271 4.271 4.016 0.255 RESID 39 (L): CA 57.411 57.411 57.785 -0.374 RESID 39 (L): CB 42.295 42.295 40.975 1.320 RESID 39 (L): H 8.173 8.173 7.988 0.185 RESID 40 (S): N 113.806 113.806 114.300 -0.494 RESID 40 (S): HA 4.312 4.312 4.263 0.049 RESID 40 (S): CA 60.406 60.406 60.827 -0.421 RESID 40 (S): CB 63.646 63.646 63.490 0.156 RESID 40 (S): H 8.031 8.031 7.432 0.599 RESID 41 (Q): N 120.139 120.139 120.696 -0.557 RESID 41 (Q): HA 4.396 4.396 4.080 0.316 RESID 41 (Q): CA 56.601 56.601 58.333 -1.732 RESID 41 (Q): CB 29.385 29.385 29.576 -0.191 RESID 41 (Q): H 7.956 7.956 7.706 0.250 RESID 42 (E): N 119.728 119.728 115.793 3.935 RESID 42 (E): HA 4.373 4.373 4.444 -0.071 RESID 42 (E): CA 57.089 57.089 56.812 0.277 RESID 42 (E): CB 29.355 29.355 30.326 -0.971 RESID 42 (E): H 8.114 8.114 8.398 -0.284 RESID 43 (G): N 108.655 108.655 106.582 2.073 RESID 43 (G): CA 45.623 45.623 44.740 0.883 RESID 43 (G): H 8.325 8.325 7.570 0.755 RESID 44 (G): N 107.872 107.872 107.402 0.470 RESID 44 (G): CA 45.487 45.487 44.554 0.933 RESID 44 (G): H 8.105 8.105 8.005 0.100 RESID 48 (G): CA 45.395 45.395 43.391 2.004 RESID 49 (P): HA 4.469 4.469 4.505 -0.036 RESID 49 (P): CA 65.430 65.430 64.189 1.240 RESID 49 (P): CB 32.321 32.321 32.069 0.252 RESID 50 (L): N 116.864 116.864 118.220 -1.356 RESID 50 (L): HA 4.202 4.202 4.390 -0.188 RESID 50 (L): CA 57.549 57.549 56.200 1.349 RESID 50 (L): CB 41.699 41.699 40.233 1.466 RESID 50 (L): H 8.336 8.336 8.186 0.150 RESID 51 (Y): N 118.433 118.433 121.842 -3.409 RESID 51 (Y): HA 4.165 4.165 4.118 0.047 RESID 51 (Y): CA 61.034 61.034 61.633 -0.599 RESID 51 (Y): CB 38.484 38.484 38.228 0.256 RESID 51 (Y): H 7.765 7.765 7.790 -0.025 RESID 52 (F): N 117.945 117.945 119.809 -1.864 RESID 52 (F): HA 4.260 4.260 3.783 0.477 RESID 52 (F): CA 61.251 61.251 61.493 -0.242 RESID 52 (F): CB 39.319 39.319 39.140 0.179 RESID 52 (F): H 7.873 7.873 7.829 0.044 RESID 53 (V): N 117.468 117.468 118.787 -1.319 RESID 53 (V): HA 3.652 3.652 3.182 0.470 RESID 53 (V): CA 66.298 66.298 66.188 0.110 RESID 53 (V): CB 31.810 31.810 31.769 0.041 RESID 53 (V): H 7.864 7.864 7.489 0.375 RESID 54 (V): N 116.929 116.929 120.563 -3.634 RESID 54 (V): HA 3.702 3.702 3.651 0.051 RESID 54 (V): CA 66.067 66.067 66.557 -0.490 RESID 54 (V): CB 31.801 31.801 31.117 0.684 RESID 54 (V): H 7.958 7.958 8.284 -0.326 RESID 55 (N): N 115.543 115.543 117.595 -2.052 RESID 55 (N): HA 4.630 4.630 4.459 0.171 RESID 55 (N): CA 55.460 55.460 55.481 -0.021 RESID 55 (N): CB 39.929 39.929 38.890 1.039 RESID 55 (N): H 7.823 7.823 7.890 -0.067 RESID 56 (V): N 116.125 116.125 119.763 -3.638 RESID 56 (V): HA 4.097 4.097 3.739 0.358 RESID 56 (V): CA 64.139 64.139 65.147 -1.008 RESID 56 (V): CB 32.003 32.003 31.922 0.081 RESID 56 (V): H 7.664 7.664 7.667 -0.003 RESID 57 (I): N 116.872 116.872 118.525 -1.653 RESID 57 (I): HA 4.009 4.009 3.809 0.200 RESID 57 (I): CA 63.550 63.550 63.012 0.538 RESID 57 (I): CB 37.763 37.763 36.571 1.192 RESID 57 (I): H 7.587 7.587 8.139 -0.552 RESID 58 (E): N 118.190 118.190 120.399 -2.209 RESID 58 (E): HA 4.199 4.199 4.113 0.086 RESID 58 (E): CA 60.305 60.305 61.821 -1.516 RESID 58 (E): H 8.114 8.114 7.612 0.502 RESID 59 (P): HA 4.509 4.509 4.336 0.173 RESID 59 (P): CA 65.562 65.562 64.836 0.726 RESID 59 (P): CB 31.466 31.466 31.194 0.272 RESID 60 (C): N 115.035 115.035 117.938 -2.903 RESID 60 (C): HA 4.268 4.268 4.163 0.105 RESID 60 (C): CA 62.113 62.113 62.809 -0.696 RESID 60 (C): CB 26.990 26.990 27.752 -0.762 RESID 60 (C): H 7.913 7.913 7.526 0.387 RESID 61 (K): N 121.184 121.184 120.318 0.866 RESID 61 (K): HA 4.272 4.272 3.864 0.408 RESID 61 (K): CA 59.089 59.089 59.910 -0.821 RESID 61 (K): CB 32.428 32.428 32.183 0.245 RESID 61 (K): H 8.197 8.197 7.982 0.215 RESID 62 (K): N 118.253 118.253 116.718 1.535 RESID 62 (K): CA 57.844 57.844 59.080 -1.236 RESID 62 (K): CB 32.090 32.090 32.355 -0.265 RESID 62 (K): H 7.982 7.982 8.074 -0.092 RESID 63 (F): N 118.763 118.763 118.233 0.530 RESID 63 (F): HA 4.255 4.255 4.621 -0.366 RESID 63 (F): CA 60.534 60.534 59.386 1.148 RESID 63 (F): CB 39.150 39.150 39.613 -0.463 RESID 63 (F): H 8.155 8.155 7.641 0.514 RESID 64 (S): N 114.881 114.881 117.941 -3.060 RESID 64 (S): HA 4.268 4.268 3.675 0.593 RESID 64 (S): CA 61.588 61.588 61.816 -0.228 RESID 64 (S): CB 63.175 63.175 62.771 0.404 RESID 64 (S): H 8.218 8.218 8.201 0.017 RESID 65 (E): N 120.937 120.937 120.573 0.364 RESID 65 (E): HA 4.284 4.284 3.968 0.316 RESID 65 (E): CA 58.211 58.211 58.957 -0.746 RESID 65 (E): CB 28.962 28.962 29.429 -0.467 RESID 65 (E): H 8.067 8.067 7.687 0.380 RESID 66 (L): N 118.904 118.904 118.046 0.858 RESID 66 (L): HA 4.263 4.263 4.073 0.190 RESID 66 (L): CA 57.222 57.222 57.181 0.041 RESID 66 (L): CB 42.325 42.325 41.525 0.800 RESID 66 (L): H 8.003 8.003 8.048 -0.045 RESID 67 (T): N 108.190 108.190 113.191 -5.001 RESID 67 (T): HA 4.043 4.043 4.043 -0.000 RESID 67 (T): CA 64.579 64.579 65.989 -1.410 RESID 67 (T): CB 69.410 69.410 68.197 1.213 RESID 67 (T): H 7.783 7.783 7.456 0.327 RESID 68 (G): N 108.141 108.141 107.148 0.993 RESID 68 (G): CA 46.244 46.244 45.315 0.929 RESID 68 (G): H 7.964 7.964 7.378 0.586 RESID 69 (L): N 120.124 120.124 121.241 -1.117 RESID 69 (L): HA 4.352 4.352 4.649 -0.297 RESID 69 (L): CA 56.486 56.486 55.767 0.719 RESID 69 (L): CB 42.374 42.374 42.724 -0.350 RESID 69 (L): H 7.749 7.749 7.470 0.279 RESID 70 (V): N 115.546 115.546 118.133 -2.587 RESID 70 (V): HA 3.935 3.935 3.872 0.063 RESID 70 (V): CA 63.630 63.630 64.591 -0.961 RESID 70 (V): CB 32.264 32.264 32.106 0.158 RESID 70 (V): H 7.607 7.607 7.522 0.085 RESID 71 (F): N 119.035 119.035 115.977 3.058 RESID 71 (F): HA 4.558 4.558 4.521 0.037 RESID 71 (F): CA 58.547 58.547 59.209 -0.662 RESID 71 (F): CB 39.300 39.300 40.075 -0.775 RESID 71 (F): H 7.618 7.618 7.813 -0.195 RESID 72 (Y): N 118.365 118.365 118.180 0.185 RESID 72 (Y): HA 4.579 4.579 4.592 -0.013 RESID 72 (Y): CA 58.097 58.097 59.398 -1.301 RESID 72 (Y): CB 39.244 39.244 41.276 -2.031 RESID 72 (Y): H 7.740 7.740 7.525 0.215 RESID 73 (L): N 121.184 121.184 121.228 -0.044 RESID 73 (L): HA 4.575 4.575 4.800 -0.225 RESID 73 (L): CA 53.549 53.549 52.085 1.464 RESID 73 (L): CB 42.081 42.081 43.463 -1.382 RESID 73 (L): H 7.713 7.713 7.669 0.044 RESID 74 (P): HA 4.638 4.638 4.702 -0.064 RESID 74 (P): CA 63.204 63.204 62.299 0.905 RESID 74 (P): CB 31.681 31.681 32.578 -0.897 RESID 75 (T): N 113.231 113.231 115.955 -2.724 RESID 75 (T): HA 4.339 4.339 4.027 0.312 RESID 75 (T): CA 62.684 62.684 64.485 -1.801 RESID 75 (T): H 8.217 8.217 8.465 -0.248 RESID 76 (D): N 120.892 120.892 115.380 5.512 RESID 76 (D): HA 4.790 4.790 4.635 0.155 RESID 76 (D): CA 54.239 54.239 53.467 0.772 RESID 76 (D): CB 40.315 40.315 42.112 -1.797 RESID 76 (D): H 8.406 8.406 7.422 0.984 RESID 77 (S): N 115.861 115.861 114.068 1.793 RESID 77 (S): HA 4.345 4.345 4.244 0.101 RESID 77 (S): CA 60.528 60.528 60.172 0.356 RESID 77 (S): CB 63.812 63.812 63.711 0.101 RESID 77 (S): H 8.238 8.238 8.474 -0.236 RESID 78 (G): N 110.440 110.440 106.900 3.540 RESID 78 (G): CA 46.653 46.653 45.165 1.488 RESID 78 (G): H 8.570 8.570 7.705 0.865 RESID 79 (E): N 121.242 121.242 121.325 -0.083 RESID 79 (E): HA 4.320 4.320 4.312 0.008 RESID 79 (E): CA 58.018 58.018 58.676 -0.658 RESID 79 (E): CB 29.082 29.082 29.689 -0.607 RESID 79 (E): H 8.237 8.237 8.372 -0.135 RESID 80 (K): N 119.708 119.708 118.742 0.966 RESID 80 (K): HA 4.319 4.319 4.224 0.095 RESID 80 (K): CA 57.881 57.881 58.484 -0.603 RESID 80 (K): CB 32.746 32.746 32.192 0.554 RESID 80 (K): H 8.252 8.252 8.337 -0.085 RESID 81 (M): N 119.849 119.849 117.138 2.711 RESID 81 (M): HA 4.367 4.367 4.326 0.041 RESID 81 (M): CA 57.845 57.845 59.349 -1.504 RESID 81 (M): CB 32.658 32.658 32.251 0.407 RESID 81 (M): H 8.419 8.419 7.967 0.452 RESID 82 (T): N 114.947 114.947 114.083 0.864 RESID 82 (T): HA 4.132 4.132 3.914 0.218 RESID 82 (T): CA 65.377 65.377 66.960 -1.583 RESID 82 (T): CB 69.035 69.035 68.511 0.524 RESID 82 (T): H 8.115 8.115 7.753 0.362 RESID 83 (E): N 121.416 121.416 118.691 2.725 RESID 83 (E): HA 4.373 4.373 4.269 0.104 RESID 83 (E): CA 58.064 58.064 58.383 -0.319 RESID 83 (E): CB 28.942 28.942 29.806 -0.864 RESID 83 (E): H 8.336 8.336 7.914 0.422 RESID 84 (S): N 115.783 115.783 113.879 1.904 RESID 84 (S): HA 4.278 4.278 4.607 -0.329 RESID 84 (S): CA 61.685 61.685 60.474 1.211 RESID 84 (S): H 8.191 8.191 7.929 0.262 RESID 85 (K): N 121.318 121.318 121.753 -0.435 RESID 85 (K): HA 4.085 4.085 4.222 -0.137 RESID 85 (K): CA 59.788 59.788 58.930 0.858 RESID 85 (K): CB 32.430 32.430 32.854 -0.424 RESID 85 (K): H 8.113 8.113 8.335 -0.222 RESID 86 (S): N 115.042 115.042 114.969 0.073 RESID 86 (S): HA 4.389 4.389 4.202 0.187 RESID 86 (S): CA 61.437 61.437 61.382 0.055 RESID 86 (S): CB 63.116 63.116 63.048 0.068 RESID 86 (S): H 8.066 8.066 7.688 0.378 RESID 87 (V): N 122.920 122.920 120.705 2.215 RESID 87 (V): HA 4.380 4.380 3.842 0.538 RESID 87 (V): CA 66.123 66.123 64.851 1.272 RESID 87 (V): CB 31.379 31.379 31.726 -0.347 RESID 87 (V): H 8.103 8.103 7.710 0.393 RESID 88 (L): N 119.501 119.501 121.110 -1.609 RESID 88 (L): HA 4.122 4.122 3.713 0.409 RESID 88 (L): CA 57.906 57.906 57.647 0.259 RESID 88 (L): CB 41.944 41.944 41.490 0.454 RESID 88 (L): H 8.146 8.146 7.651 0.495 RESID 89 (K): N 120.285 120.285 117.075 3.210 RESID 89 (K): HA 4.095 4.095 4.126 -0.031 RESID 89 (K): CA 59.887 59.887 59.053 0.834 RESID 89 (K): CB 32.226 32.226 32.519 -0.293 RESID 89 (K): H 8.245 8.245 7.573 0.672 RESID 90 (S): N 115.131 115.131 114.290 0.841 RESID 90 (S): HA 4.362 4.362 4.405 -0.043 RESID 90 (S): CA 61.815 61.815 60.073 1.742 RESID 90 (S): H 8.037 8.037 7.554 0.483 RESID 91 (L): N 120.855 120.855 122.167 -1.312 RESID 91 (L): HA 4.148 4.148 4.215 -0.067 RESID 91 (L): CA 58.413 58.413 57.658 0.755 RESID 91 (L): CB 42.175 42.175 42.002 0.173 RESID 91 (L): H 8.445 8.445 7.852 0.593 RESID 92 (T): N 112.933 112.933 114.893 -1.960 RESID 92 (T): HA 3.904 3.904 3.923 -0.019 RESID 92 (T): CA 67.390 67.390 66.372 1.018 RESID 92 (T): CB 69.367 69.367 68.431 0.936 RESID 92 (T): H 8.383 8.383 7.595 0.788 RESID 93 (E): N 120.387 120.387 120.670 -0.283 RESID 93 (E): CA 59.487 59.487 59.835 -0.348 RESID 93 (E): CB 29.145 29.145 29.226 -0.081 RESID 93 (E): H 7.971 7.971 8.404 -0.433 RESID 94 (K): N 118.470 118.470 117.512 0.958 RESID 94 (K): HA 4.166 4.166 4.011 0.155 RESID 94 (K): CA 59.046 59.046 58.302 0.744 RESID 94 (K): CB 32.347 32.347 31.975 0.372 RESID 94 (K): H 7.804 7.804 7.804 0.000 RESID 95 (L): N 118.397 118.397 118.971 -0.574 RESID 95 (L): HA 4.159 4.159 4.362 -0.203 RESID 95 (L): CA 57.877 57.877 56.819 1.058 RESID 95 (L): CB 41.949 41.949 42.182 -0.233 RESID 95 (L): H 8.256 8.256 7.868 0.388 RESID 96 (K): N 117.747 117.747 119.518 -1.771 RESID 96 (K): HA 3.940 3.940 3.990 -0.050 RESID 96 (K): CA 60.282 60.282 59.714 0.568 RESID 96 (K): CB 32.349 32.349 32.050 0.299 RESID 96 (K): H 8.105 8.105 8.509 -0.404 RESID 97 (K): N 116.451 116.451 119.182 -2.731 RESID 97 (K): HA 4.167 4.167 4.195 -0.028 RESID 97 (K): CA 58.543 58.543 57.255 1.288 RESID 97 (K): CB 32.151 32.151 31.868 0.283 RESID 97 (K): H 7.520 7.520 8.096 -0.576 RESID 98 (I): N 117.587 117.587 123.123 -5.536 RESID 98 (I): HA 3.930 3.930 3.865 0.065 RESID 98 (I): CA 64.299 64.299 63.901 0.398 RESID 98 (I): CB 37.749 37.749 38.030 -0.281 RESID 98 (I): H 7.782 7.782 8.533 -0.751 RESID 99 (V): N 116.989 116.989 121.113 -4.124 RESID 99 (V): HA 3.825 3.825 3.752 0.073 RESID 99 (V): CA 65.963 65.963 65.057 0.906 RESID 99 (V): CB 31.482 31.482 31.461 0.021 RESID 99 (V): H 7.917 7.917 7.495 0.422 RESID 100 (E): N 116.782 116.782 118.896 -2.114 RESID 100 (E): HA 4.213 4.213 4.205 0.008 RESID 100 (E): CA 57.974 57.974 57.855 0.118 RESID 100 (E): CB 28.923 28.923 30.378 -1.455 RESID 100 (E): H 7.702 7.702 8.229 -0.527 RESID 101 (L): N 118.218 118.218 120.102 -1.884 RESID 101 (L): HA 4.155 4.155 4.386 -0.231 RESID 101 (L): CA 55.736 55.736 56.533 -0.798 RESID 101 (L): CB 43.039 43.039 44.437 -1.398 RESID 101 (L): H 7.751 7.751 7.750 0.001 RESID 102 (I): N 119.412 119.412 117.321 2.091 RESID 102 (I): HA 3.727 3.727 4.495 -0.768 RESID 102 (I): CA 61.809 61.809 58.994 2.815 RESID 102 (I): H 7.559 7.559 8.291 -0.732 RESID 103 (P): HA 4.587 4.587 4.472 0.115 RESID 103 (P): CA 64.289 64.289 63.963 0.326 RESID 103 (P): CB 31.886 31.886 31.521 0.365 RESID 104 (S): N 112.794 112.794 113.837 -1.043 RESID 104 (S): HA 4.571 4.571 4.278 0.293 RESID 104 (S): CA 59.286 59.286 60.559 -1.272 RESID 104 (S): CB 63.849 63.849 62.708 1.141 RESID 104 (S): H 8.100 8.100 8.432 -0.332 RESID 105 (T): N 114.655 114.655 117.304 -2.649 RESID 105 (T): HA 4.318 4.318 4.479 -0.161 RESID 105 (T): CA 64.056 64.056 64.029 0.027 RESID 105 (T): CB 69.861 69.861 69.250 0.611 RESID 105 (T): H 8.186 8.186 7.554 0.632 RESID 106 (S): N 116.165 116.165 117.786 -1.621 RESID 106 (S): HA 4.344 4.344 4.201 0.143 RESID 106 (S): CA 60.864 60.864 61.721 -0.857 RESID 106 (S): CB 63.462 63.462 62.884 0.578 RESID 106 (S): H 8.200 8.200 7.949 0.251 RESID 107 (S): N 116.732 116.732 118.130 -1.398 RESID 107 (S): HA 4.413 4.413 4.270 0.143 RESID 107 (S): CA 60.051 60.051 60.877 -0.826 RESID 107 (S): CB 63.921 63.921 62.850 1.071 RESID 107 (S): H 8.114 8.114 8.012 0.102 RESID 108 (A): N 122.523 122.523 122.537 -0.014 RESID 108 (A): HA 4.434 4.434 4.630 -0.196 RESID 108 (A): CA 53.482 53.482 53.182 0.300 RESID 108 (A): CB 19.331 19.331 19.089 0.242 RESID 108 (A): H 8.022 8.022 7.507 0.515 RESID 109 (V): N 117.146 117.146 121.561 -4.415 RESID 109 (V): HA 3.788 3.788 3.737 0.051 RESID 109 (V): CA 66.835 66.835 68.181 -1.347 RESID 109 (V): H 7.829 7.829 8.347 -0.518 RESID 110 (P): HA 4.480 4.480 4.331 0.149 RESID 110 (P): CA 65.445 65.445 64.916 0.529 RESID 110 (P): CB 31.379 31.379 31.211 0.168 RESID 111 (L): N 117.393 117.393 118.760 -1.367 RESID 111 (L): HA 4.213 4.213 4.337 -0.124 RESID 111 (L): CA 57.782 57.782 56.608 1.174 RESID 111 (L): CB 42.448 42.448 42.519 -0.071 RESID 111 (L): H 7.538 7.538 7.603 -0.065 RESID 112 (I): N 117.001 117.001 116.782 0.219 RESID 112 (I): HA 4.001 4.001 4.404 -0.403 RESID 112 (I): CA 64.626 64.626 64.195 0.431 RESID 112 (I): H 8.118 8.118 8.744 -0.626 RESID 113 (G): N 106.840 106.840 109.331 -2.491 RESID 113 (G): CA 47.772 47.772 47.178 0.594 RESID 113 (G): H 8.409 8.409 8.639 -0.230 RESID 114 (K): N 120.736 120.736 121.777 -1.041 RESID 114 (K): HA 4.120 4.120 3.920 0.200 RESID 114 (K): CA 59.138 59.138 58.829 0.309 RESID 114 (K): H 7.847 7.847 7.372 0.475 RESID 115 (Y): N 117.055 117.055 117.587 -0.532 RESID 115 (Y): HA 4.272 4.272 4.631 -0.359 RESID 115 (Y): CA 60.430 60.430 60.275 0.155 RESID 115 (Y): H 7.891 7.891 7.919 -0.028 RESID 116 (M): H 8.170 8.170 7.681 0.489 RESID 117 (L): N 117.768 117.768 118.789 -1.021 RESID 117 (L): HA 3.909 3.909 3.996 -0.087 RESID 117 (L): CA 58.594 58.594 57.677 0.917 RESID 117 (L): CB 41.336 41.336 41.767 -0.431 RESID 117 (L): H 7.781 7.781 7.697 0.084 RESID 118 (F): N 118.204 118.204 119.148 -0.944 RESID 118 (F): HA 4.428 4.428 4.121 0.307 RESID 118 (F): CA 60.735 60.735 61.950 -1.215 RESID 118 (F): H 8.024 8.024 7.709 0.315 RESID 119 (T): N 114.941 114.941 115.111 -0.170 RESID 119 (T): HA 3.972 3.972 4.082 -0.110 RESID 119 (T): CA 67.518 67.518 66.918 0.600 RESID 119 (T): CB 69.194 69.194 68.820 0.374 RESID 119 (T): H 8.171 8.171 8.013 0.158 RESID 120 (K): N 121.758 121.758 121.455 0.303 RESID 120 (K): HA 3.980 3.980 4.034 -0.054 RESID 120 (K): CA 60.810 60.810 59.797 1.013 RESID 120 (K): CB 32.515 32.515 32.335 0.180 RESID 120 (K): H 8.359 8.359 7.914 0.445 RESID 121 (E): N 117.504 117.504 117.281 0.223 RESID 121 (E): HA 4.214 4.214 4.223 -0.009 RESID 121 (E): CA 59.240 59.240 58.181 1.059 RESID 121 (E): CB 28.383 28.383 30.265 -1.882 RESID 121 (E): H 8.222 8.222 7.739 0.483 RESID 122 (F): N 121.586 121.586 120.589 0.997 RESID 122 (F): HA 4.294 4.294 4.477 -0.183 RESID 122 (F): CA 61.574 61.574 60.023 1.551 RESID 122 (F): CB 39.359 39.359 40.240 -0.881 RESID 122 (F): H 8.562 8.562 7.933 0.629 RESID 123 (V): N 121.558 121.558 121.427 0.131 RESID 123 (V): HA 3.516 3.516 3.800 -0.284 RESID 123 (V): CA 67.608 67.608 65.998 1.610 RESID 123 (V): CB 31.461 31.461 31.395 0.066 RESID 123 (V): H 8.784 8.784 8.898 -0.114 RESID 124 (E): N 118.314 118.314 119.838 -1.524 RESID 124 (E): HA 4.042 4.042 4.065 -0.023 RESID 124 (E): CA 60.207 60.207 59.295 0.912 RESID 124 (E): CB 28.425 28.425 28.916 -0.491 RESID 124 (E): H 8.564 8.564 8.525 0.039 RESID 125 (S): N 114.779 114.779 115.795 -1.016 RESID 125 (S): HA 4.265 4.265 4.162 0.103 RESID 125 (S): CA 62.342 62.342 61.342 1.000 RESID 125 (S): CB 63.162 63.162 62.695 0.467 RESID 125 (S): H 8.348 8.348 8.185 0.163 RESID 126 (S): N 118.464 118.464 117.485 0.979 RESID 126 (S): HA 4.069 4.069 4.342 -0.273 RESID 126 (S): CA 62.846 62.846 61.597 1.249 RESID 126 (S): H 8.144 8.144 7.817 0.327 RESID 127 (I): N 124.705 124.705 119.299 5.406 RESID 127 (I): HA 3.681 3.681 4.031 -0.350 RESID 127 (I): CA 65.641 65.641 63.572 2.069 RESID 127 (I): CB 38.034 38.034 38.103 -0.069 RESID 127 (I): H 8.280 8.280 7.793 0.487 RESID 128 (K): N 119.907 119.907 122.132 -2.225 RESID 128 (K): CA 59.885 59.885 59.094 0.791 RESID 128 (K): CB 32.248 32.248 31.817 0.431 RESID 128 (K): H 7.741 7.741 7.191 0.550 RESID 129 (I): N 118.807 118.807 118.833 -0.026 RESID 129 (I): HA 4.107 4.107 3.785 0.322 RESID 129 (I): CA 64.392 64.392 65.266 -0.874 RESID 129 (I): CB 38.050 38.050 37.992 0.058 RESID 129 (I): H 8.215 8.215 8.398 -0.183 RESID 130 (T): N 117.328 117.328 112.617 4.711 RESID 130 (T): HA 3.921 3.921 3.969 -0.048 RESID 130 (T): CA 68.210 68.210 65.170 3.040 RESID 130 (T): H 7.988 7.988 7.768 0.220 RESID 131 (E): N 118.968 118.968 121.877 -2.909 RESID 131 (E): HA 3.978 3.978 4.058 -0.080 RESID 131 (E): CA 59.600 59.600 59.189 0.411 RESID 131 (E): H 8.439 8.439 7.856 0.583 RESID 132 (E): N 118.712 118.712 118.500 0.212 RESID 132 (E): HA 4.226 4.226 4.274 -0.048 RESID 132 (E): CA 59.267 59.267 58.626 0.641 RESID 132 (E): CB 28.619 28.619 30.159 -1.540 RESID 132 (E): H 7.987 7.987 7.580 0.407 RESID 133 (V): N 120.060 120.060 121.778 -1.718 RESID 133 (V): HA 3.867 3.867 4.098 -0.231 RESID 133 (V): CA 66.330 66.330 64.454 1.876 RESID 133 (V): CB 32.156 32.156 32.050 0.106 RESID 133 (V): H 8.341 8.341 7.952 0.389 RESID 134 (I): N 119.699 119.699 120.763 -1.064 RESID 134 (I): HA 3.860 3.860 3.830 0.030 RESID 134 (I): CA 65.184 65.184 63.846 1.338 RESID 134 (I): CB 37.902 37.902 37.566 0.336 RESID 134 (I): H 8.331 8.331 7.669 0.662 RESID 135 (N): N 117.396 117.396 116.764 0.632 RESID 135 (N): HA 4.675 4.675 4.617 0.058 RESID 135 (N): CA 55.505 55.505 55.815 -0.310 RESID 135 (N): CB 39.127 39.127 38.725 0.402 RESID 135 (N): H 8.318 8.318 7.903 0.415 RESID 136 (T): N 111.419 111.419 115.302 -3.883 RESID 136 (T): HA 4.308 4.308 4.185 0.123 RESID 136 (T): CA 63.872 63.872 66.506 -2.634 RESID 136 (T): CB 69.779 69.779 68.162 1.617 RESID 136 (T): H 8.006 8.006 7.682 0.324 RESID 137 (H): N 118.612 118.612 119.371 -0.759 RESID 137 (H): HA 4.703 4.703 4.676 0.027 RESID 137 (H): CA 56.460 56.460 58.288 -1.827 RESID 137 (H): CB 28.712 28.712 29.702 -0.990 RESID 137 (H): H 8.013 8.013 7.733 0.280 RESID 138 (H): N 118.709 118.709 116.358 2.351 RESID 138 (H): HA 4.826 4.826 4.701 0.125 RESID 138 (H): CA 55.514 55.514 56.164 -0.650 RESID 138 (H): CB 29.246 29.246 31.120 -1.874 RESID 138 (H): H 8.169 8.169 7.771 0.398 RESID 139 (R): N 123.025 123.025 119.651 3.374 RESID 139 (R): HA 4.566 4.566 4.070 0.496 RESID 139 (R): CA 56.394 56.394 58.880 -2.486 RESID 139 (R): CB 31.021 31.021 30.736 0.285 RESID 139 (R): H 8.419 8.419 7.963 0.456 N HA C CA CB H RESID 9 (A): -1.730 0.021 ----- 0.781 -1.473 0.045 RESID 10 (M): 1.202 -0.008 ----- -0.423 -0.716 0.262 RESID 11 (V): 4.749 -0.133 ----- 0.846 -0.043 0.371 RESID 12 (I): -1.310 -0.165 ----- 0.584 -0.875 -0.237 RESID 13 (D): -0.430 -0.152 ----- 0.994 -1.647 0.327 RESID 14 (H): -2.593 0.055 ----- -0.022 -1.957 0.527 RESID 15 (I): -0.267 0.048 ----- 0.912 0.031 0.458 RESID 16 (L): -2.613 0.643 ----- 0.783 ----- 0.728 RESID 17 (K): -0.202 0.010 ----- 0.511 0.407 0.220 RESID 18 (C): -0.196 0.102 ----- 0.214 -0.831 0.015 RESID 19 (V): -1.123 -0.264 ----- 1.879 0.150 1.050 RESID 20 (F): 0.116 -0.097 ----- 2.044 0.254 0.132 RESID 21 (D): -1.515 -0.088 ----- 0.234 -1.061 0.556 RESID 22 (K): -1.811 0.244 ----- -0.818 0.022 0.340 RESID 23 (I): -1.008 0.079 ----- -0.107 ----- 0.757 RESID 24 (C): 2.076 -0.227 ----- 2.559 -0.174 0.424 RESID 25 (K): -2.720 ----- ----- -0.862 -0.042 0.482 RESID 26 (I): 1.418 0.041 ----- 1.895 -0.600 0.153 RESID 27 (G): 0.464 ----- ----- -0.794 ----- 0.505 RESID 28 (T): -0.839 -0.111 ----- -0.565 1.302 0.464 RESID 29 (E): -0.346 ----- ----- -1.764 0.026 0.012 RESID 30 (S): -0.195 0.215 ----- -0.324 ----- 0.435 RESID 31 (V): 1.581 0.265 ----- -1.213 0.641 0.496 RESID 32 (E): -0.004 0.217 ----- -1.756 -0.794 0.758 RESID 33 (A): 0.359 0.163 ----- 0.218 0.871 0.724 RESID 34 (G): -1.164 ----- ----- 0.452 ----- 0.365 RESID 35 (R): -1.864 -0.078 ----- 1.605 0.393 0.500 RESID 36 (L): -2.240 0.150 ----- -0.579 0.231 -0.582 RESID 37 (I): 0.055 0.129 ----- 1.011 0.091 0.301 RESID 38 (E): -0.567 0.277 ----- -1.408 -0.341 0.410 RESID 39 (L): 1.525 0.255 ----- -0.374 1.320 0.185 RESID 40 (S): -0.494 0.049 ----- -0.421 0.156 0.599 RESID 41 (Q): -0.557 0.316 ----- -1.732 -0.191 0.250 RESID 42 (E): 3.935 -0.071 ----- 0.277 -0.971 -0.284 RESID 43 (G): 2.073 ----- ----- 0.883 ----- 0.755 RESID 44 (G): 0.470 ----- ----- 0.933 ----- 0.100 RESID 48 (G): ----- ----- ----- 2.004 ----- ----- RESID 49 (P): ----- -0.036 ----- 1.240 0.252 ----- RESID 50 (L): -1.356 -0.188 ----- 1.349 1.466 0.150 RESID 51 (Y): -3.409 0.047 ----- -0.599 0.256 -0.025 RESID 52 (F): -1.864 0.477 ----- -0.242 0.179 0.044 RESID 53 (V): -1.319 0.470 ----- 0.110 0.041 0.375 RESID 54 (V): -3.634 0.051 ----- -0.490 0.684 -0.326 RESID 55 (N): -2.052 0.171 ----- -0.021 1.039 -0.067 RESID 56 (V): -3.638 0.358 ----- -1.008 0.081 -0.003 RESID 57 (I): -1.653 0.200 ----- 0.538 1.192 -0.552 RESID 58 (E): -2.209 0.086 ----- -1.516 ----- 0.502 RESID 59 (P): ----- 0.173 ----- 0.726 0.272 ----- RESID 60 (C): -2.903 0.105 ----- -0.696 -0.762 0.387 RESID 61 (K): 0.866 0.408 ----- -0.821 0.245 0.215 RESID 62 (K): 1.535 ----- ----- -1.236 -0.265 -0.092 RESID 63 (F): 0.530 -0.366 ----- 1.148 -0.463 0.514 RESID 64 (S): -3.060 0.593 ----- -0.228 0.404 0.017 RESID 65 (E): 0.364 0.316 ----- -0.746 -0.467 0.380 RESID 66 (L): 0.858 0.190 ----- 0.041 0.800 -0.045 RESID 67 (T): -5.001 -0.000 ----- -1.410 1.213 0.327 RESID 68 (G): 0.993 ----- ----- 0.929 ----- 0.586 RESID 69 (L): -1.117 -0.297 ----- 0.719 -0.350 0.279 RESID 70 (V): -2.587 0.063 ----- -0.961 0.158 0.085 RESID 71 (F): 3.058 0.037 ----- -0.662 -0.775 -0.195 RESID 72 (Y): 0.185 -0.013 ----- -1.301 -2.031 0.215 RESID 73 (L): -0.044 -0.225 ----- 1.464 -1.382 0.044 RESID 74 (P): ----- -0.064 ----- 0.905 -0.897 ----- RESID 75 (T): -2.724 0.312 ----- -1.801 ----- -0.248 RESID 76 (D): 5.512 0.155 ----- 0.772 -1.797 0.984 RESID 77 (S): 1.793 0.101 ----- 0.356 0.101 -0.236 RESID 78 (G): 3.540 ----- ----- 1.488 ----- 0.865 RESID 79 (E): -0.083 0.008 ----- -0.658 -0.607 -0.135 RESID 80 (K): 0.966 0.095 ----- -0.603 0.554 -0.085 RESID 81 (M): 2.711 0.041 ----- -1.504 0.407 0.452 RESID 82 (T): 0.864 0.218 ----- -1.583 0.524 0.362 RESID 83 (E): 2.725 0.104 ----- -0.319 -0.864 0.422 RESID 84 (S): 1.904 -0.329 ----- 1.211 ----- 0.262 RESID 85 (K): -0.435 -0.137 ----- 0.858 -0.424 -0.222 RESID 86 (S): 0.073 0.187 ----- 0.055 0.068 0.378 RESID 87 (V): 2.215 0.538 ----- 1.272 -0.347 0.393 RESID 88 (L): -1.609 0.409 ----- 0.259 0.454 0.495 RESID 89 (K): 3.210 -0.031 ----- 0.834 -0.293 0.672 RESID 90 (S): 0.841 -0.043 ----- 1.742 ----- 0.483 RESID 91 (L): -1.312 -0.067 ----- 0.755 0.173 0.593 RESID 92 (T): -1.960 -0.019 ----- 1.018 0.936 0.788 RESID 93 (E): -0.283 ----- ----- -0.348 -0.081 -0.433 RESID 94 (K): 0.958 0.155 ----- 0.744 0.372 0.000 RESID 95 (L): -0.574 -0.203 ----- 1.058 -0.233 0.388 RESID 96 (K): -1.771 -0.050 ----- 0.568 0.299 -0.404 RESID 97 (K): -2.731 -0.028 ----- 1.288 0.283 -0.576 RESID 98 (I): -5.536 0.065 ----- 0.398 -0.281 -0.751 RESID 99 (V): -4.124 0.073 ----- 0.906 0.021 0.422 RESID 100 (E): -2.114 0.008 ----- 0.118 -1.455 -0.527 RESID 101 (L): -1.884 -0.231 ----- -0.798 -1.398 0.001 RESID 102 (I): 2.091 -0.768 ----- 2.815 ----- -0.732 RESID 103 (P): ----- 0.115 ----- 0.326 0.365 ----- RESID 104 (S): -1.043 0.293 ----- -1.272 1.141 -0.332 RESID 105 (T): -2.649 -0.161 ----- 0.027 0.611 0.632 RESID 106 (S): -1.621 0.143 ----- -0.857 0.578 0.251 RESID 107 (S): -1.398 0.143 ----- -0.826 1.071 0.102 RESID 108 (A): -0.014 -0.196 ----- 0.300 0.242 0.515 RESID 109 (V): -4.415 0.051 ----- -1.347 ----- -0.518 RESID 110 (P): ----- 0.149 ----- 0.529 0.168 ----- RESID 111 (L): -1.367 -0.124 ----- 1.174 -0.071 -0.065 RESID 112 (I): 0.219 -0.403 ----- 0.431 ----- -0.626 RESID 113 (G): -2.491 ----- ----- 0.594 ----- -0.230 RESID 114 (K): -1.041 0.200 ----- 0.309 ----- 0.475 RESID 115 (Y): -0.532 -0.359 ----- 0.155 ----- -0.028 RESID 116 (M): ----- ----- ----- ----- ----- 0.489 RESID 117 (L): -1.021 -0.087 ----- 0.917 -0.431 0.084 RESID 118 (F): -0.944 0.307 ----- -1.215 ----- 0.315 RESID 119 (T): -0.170 -0.110 ----- 0.600 0.374 0.158 RESID 120 (K): 0.303 -0.054 ----- 1.013 0.180 0.445 RESID 121 (E): 0.223 -0.009 ----- 1.059 -1.882 0.483 RESID 122 (F): 0.997 -0.183 ----- 1.551 -0.881 0.629 RESID 123 (V): 0.131 -0.284 ----- 1.610 0.066 -0.114 RESID 124 (E): -1.524 -0.023 ----- 0.912 -0.491 0.039 RESID 125 (S): -1.016 0.103 ----- 1.000 0.467 0.163 RESID 126 (S): 0.979 -0.273 ----- 1.249 ----- 0.327 RESID 127 (I): 5.406 -0.350 ----- 2.069 -0.069 0.487 RESID 128 (K): -2.225 ----- ----- 0.791 0.431 0.550 RESID 129 (I): -0.026 0.322 ----- -0.874 0.058 -0.183 RESID 130 (T): 4.711 -0.048 ----- 3.040 ----- 0.220 RESID 131 (E): -2.909 -0.080 ----- 0.411 ----- 0.583 RESID 132 (E): 0.212 -0.048 ----- 0.641 -1.540 0.407 RESID 133 (V): -1.718 -0.231 ----- 1.876 0.106 0.389 RESID 134 (I): -1.064 0.030 ----- 1.338 0.336 0.662 RESID 135 (N): 0.632 0.058 ----- -0.310 0.402 0.415 RESID 136 (T): -3.883 0.123 ----- -2.634 1.617 0.324 RESID 137 (H): -0.759 0.027 ----- -1.827 -0.990 0.280 RESID 138 (H): 2.351 0.125 ----- -0.650 -1.874 0.398 RESID 139 (R): 3.374 0.496 ----- -2.486 0.285 0.456 DATA CS_STAT_INFO N RMS: 2.121 ppm Count: 121 Average Difference: 0.374 +/- 2.096 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 131 Average Difference: -0.034 +/- 0.224 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: 1.132 ppm Count: 128 Average Difference: -0.214 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 104 Average Difference: 0.088 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 123 Average Difference: -0.229 +/- 0.376 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.434 0.304 RESID 8 (H): CA 55.776 55.776 57.628 -1.852 RESID 8 (H): CB 29.344 29.344 29.009 0.334 RESID 8 (H): H 8.686 8.686 8.690 -0.004 RESID 9 (A): N 124.079 124.079 126.730 -2.651 RESID 9 (A): HA 4.387 4.387 4.468 -0.081 RESID 9 (A): CA 53.287 53.287 52.872 0.415 RESID 9 (A): CB 19.175 19.175 20.638 -1.463 RESID 9 (A): H 8.457 8.457 8.144 0.313 RESID 10 (M): N 120.430 120.430 118.336 2.094 RESID 10 (M): HA 4.390 4.390 4.238 0.152 RESID 10 (M): CA 57.753 57.753 57.561 0.192 RESID 10 (M): CB 32.355 32.355 32.698 -0.343 RESID 10 (M): H 8.545 8.545 8.192 0.353 RESID 11 (V): N 119.159 119.159 113.764 5.395 RESID 11 (V): HA 4.016 4.016 4.068 -0.052 RESID 11 (V): CA 65.271 65.271 64.320 0.951 RESID 11 (V): CB 31.611 31.611 31.532 0.079 RESID 11 (V): H 8.339 8.339 7.981 0.358 RESID 12 (I): N 119.461 119.461 119.241 0.220 RESID 12 (I): HA 3.953 3.953 4.045 -0.092 RESID 12 (I): CA 64.334 64.334 63.346 0.988 RESID 12 (I): CB 37.496 37.496 38.345 -0.849 RESID 12 (I): H 7.705 7.705 7.800 -0.095 RESID 13 (D): N 119.460 119.460 118.954 0.506 RESID 13 (D): HA 4.384 4.384 4.812 -0.428 RESID 13 (D): CA 57.524 57.524 55.621 1.903 RESID 13 (D): CB 39.412 39.412 41.151 -1.739 RESID 13 (D): H 8.172 8.172 7.720 0.452 RESID 14 (H): N 116.421 116.421 117.663 -1.242 RESID 14 (H): HA 4.540 4.540 4.529 0.011 RESID 14 (H): CA 58.748 58.748 57.713 1.035 RESID 14 (H): CB 28.652 28.652 30.593 -1.941 RESID 14 (H): H 8.138 8.138 7.665 0.473 RESID 15 (I): N 119.970 119.970 120.228 -0.258 RESID 15 (I): HA 3.808 3.808 3.817 -0.009 RESID 15 (I): CA 65.404 65.404 64.759 0.645 RESID 15 (I): CB 37.787 37.787 37.860 -0.073 RESID 15 (I): H 8.224 8.224 7.739 0.485 RESID 16 (L): N 118.635 118.635 121.417 -2.782 RESID 16 (L): HA 3.992 3.992 3.096 0.896 RESID 16 (L): CA 58.786 58.786 58.420 0.366 RESID 16 (L): H 8.480 8.480 8.066 0.414 RESID 17 (K): N 118.257 118.257 117.487 0.770 RESID 17 (K): HA 4.094 4.094 4.024 0.070 RESID 17 (K): CA 59.882 59.882 59.014 0.868 RESID 17 (K): CB 32.216 32.216 31.669 0.547 RESID 17 (K): H 8.098 8.098 7.944 0.154 RESID 18 (C): N 117.220 117.220 118.215 -0.995 RESID 18 (C): HA 4.329 4.329 4.224 0.105 RESID 18 (C): CA 63.218 63.218 62.770 0.448 RESID 18 (C): CB 26.822 26.822 28.049 -1.227 RESID 18 (C): H 7.899 7.899 8.080 -0.181 RESID 19 (V): N 118.929 118.929 119.230 -0.301 RESID 19 (V): HA 3.725 3.725 4.003 -0.278 RESID 19 (V): CA 67.080 67.080 65.223 1.857 RESID 19 (V): CB 32.057 32.057 32.002 0.055 RESID 19 (V): H 8.352 8.352 7.323 1.029 RESID 20 (F): N 120.244 120.244 119.906 0.338 RESID 20 (F): HA 4.274 4.274 4.277 -0.003 RESID 20 (F): CA 61.626 61.626 60.692 0.934 RESID 20 (F): CB 39.080 39.080 39.327 -0.247 RESID 20 (F): H 8.791 8.791 8.826 -0.035 RESID 21 (D): N 118.761 118.761 120.357 -1.596 RESID 21 (D): HA 4.363 4.363 4.427 -0.064 RESID 21 (D): CA 57.517 57.517 57.297 0.220 RESID 21 (D): CB 40.068 40.068 40.828 -0.760 RESID 21 (D): H 8.705 8.705 7.931 0.774 RESID 22 (K): N 118.200 118.200 119.565 -1.365 RESID 22 (K): HA 4.194 4.194 4.145 0.049 RESID 22 (K): CA 58.593 58.593 59.152 -0.559 RESID 22 (K): CB 32.299 32.299 32.581 -0.282 RESID 22 (K): H 7.810 7.810 7.583 0.227 RESID 23 (I): N 118.534 118.534 119.817 -1.283 RESID 23 (I): HA 3.781 3.781 3.451 0.330 RESID 23 (I): CA 65.096 65.096 64.894 0.202 RESID 23 (I): H 8.351 8.351 7.554 0.797 RESID 24 (C): N 117.155 117.155 115.475 1.680 RESID 24 (C): HA 4.049 4.049 4.196 -0.147 RESID 24 (C): CA 63.499 63.499 63.071 0.428 RESID 24 (C): CB 26.626 26.626 27.135 -0.509 RESID 24 (C): H 8.203 8.203 7.676 0.527 RESID 25 (K): N 119.995 119.995 122.395 -2.400 RESID 25 (K): CA 58.762 58.762 59.382 -0.620 RESID 25 (K): CB 32.385 32.385 32.215 0.170 RESID 25 (K): H 7.760 7.760 7.245 0.515 RESID 26 (I): N 119.168 119.168 117.283 1.885 RESID 26 (I): HA 3.974 3.974 3.965 0.009 RESID 26 (I): CA 64.106 64.106 62.089 2.017 RESID 26 (I): CB 37.556 37.556 37.748 -0.192 RESID 26 (I): H 8.055 8.055 7.818 0.237 RESID 27 (G): N 108.257 108.257 107.508 0.749 RESID 27 (G): CA 46.989 46.989 47.378 -0.389 RESID 27 (G): H 8.568 8.568 7.942 0.626 RESID 28 (T): N 112.727 112.727 113.900 -1.173 RESID 28 (T): HA 3.912 3.912 4.085 -0.173 RESID 28 (T): CA 64.717 64.717 66.075 -1.358 RESID 28 (T): CB 69.375 69.375 68.804 0.571 RESID 28 (T): H 8.059 8.059 7.586 0.473 RESID 29 (E): N 120.068 120.068 121.035 -0.967 RESID 29 (E): CA 57.604 57.604 58.986 -1.382 RESID 29 (E): CB 29.093 29.093 28.854 0.239 RESID 29 (E): H 8.113 8.113 7.671 0.442 RESID 30 (S): N 114.882 114.882 115.117 -0.235 RESID 30 (S): HA 4.374 4.374 4.142 0.232 RESID 30 (S): CA 60.353 60.353 61.247 -0.894 RESID 30 (S): H 8.060 8.060 7.571 0.489 RESID 31 (V): N 122.098 122.098 119.731 2.367 RESID 31 (V): HA 4.017 4.017 3.791 0.226 RESID 31 (V): CA 64.627 64.627 65.955 -1.328 RESID 31 (V): CB 31.985 31.985 31.023 0.963 RESID 31 (V): H 8.127 8.127 7.376 0.751 RESID 32 (E): N 120.280 120.280 119.895 0.385 RESID 32 (E): HA 4.318 4.318 4.104 0.214 RESID 32 (E): CA 57.887 57.887 58.885 -0.998 RESID 32 (E): CB 28.653 28.653 29.400 -0.747 RESID 32 (E): H 8.243 8.243 7.367 0.876 RESID 33 (A): N 121.715 121.715 121.675 0.040 RESID 33 (A): HA 4.189 4.189 3.978 0.211 RESID 33 (A): CA 54.724 54.724 54.416 0.308 RESID 33 (A): CB 18.728 18.728 17.791 0.938 RESID 33 (A): H 8.218 8.218 7.532 0.686 RESID 34 (G): N 104.656 104.656 105.636 -0.980 RESID 34 (G): CA 47.074 47.074 46.425 0.649 RESID 34 (G): H 8.308 8.308 8.075 0.233 RESID 35 (R): N 119.958 119.958 121.418 -1.460 RESID 35 (R): HA 4.276 4.276 4.221 0.055 RESID 35 (R): CA 58.025 58.025 56.195 1.830 RESID 35 (R): CB 30.289 30.289 29.799 0.490 RESID 35 (R): H 7.975 7.975 7.413 0.562 RESID 36 (L): N 118.931 118.931 121.132 -2.201 RESID 36 (L): HA 4.224 4.224 4.144 0.080 RESID 36 (L): CA 57.803 57.803 57.639 0.165 RESID 36 (L): CB 42.193 42.193 41.508 0.685 RESID 36 (L): H 7.958 7.958 8.581 -0.623 RESID 37 (I): N 118.087 118.087 119.061 -0.974 RESID 37 (I): HA 3.931 3.931 3.746 0.185 RESID 37 (I): CA 63.859 63.859 63.694 0.165 RESID 37 (I): CB 38.039 38.039 37.744 0.295 RESID 37 (I): H 7.904 7.904 7.637 0.267 RESID 38 (E): N 120.989 120.989 119.936 1.053 RESID 38 (E): HA 4.231 4.231 3.938 0.293 RESID 38 (E): CA 58.445 58.445 59.603 -1.158 RESID 38 (E): CB 29.011 29.011 29.444 -0.433 RESID 38 (E): H 8.041 8.041 7.460 0.581 RESID 39 (L): N 120.111 120.111 118.864 1.247 RESID 39 (L): HA 4.271 4.271 4.109 0.162 RESID 39 (L): CA 57.411 57.411 57.304 0.107 RESID 39 (L): CB 42.295 42.295 40.870 1.425 RESID 39 (L): H 8.173 8.173 7.726 0.447 RESID 40 (S): N 113.806 113.806 113.007 0.799 RESID 40 (S): HA 4.312 4.312 4.201 0.111 RESID 40 (S): CA 60.406 60.406 60.676 -0.270 RESID 40 (S): CB 63.646 63.646 63.346 0.300 RESID 40 (S): H 8.031 8.031 7.583 0.448 RESID 41 (Q): N 120.139 120.139 118.988 1.151 RESID 41 (Q): HA 4.396 4.396 4.247 0.149 RESID 41 (Q): CA 56.601 56.601 57.562 -0.961 RESID 41 (Q): CB 29.385 29.385 29.734 -0.349 RESID 41 (Q): H 7.956 7.956 7.698 0.258 RESID 42 (E): N 119.728 119.728 117.042 2.686 RESID 42 (E): HA 4.373 4.373 4.474 -0.101 RESID 42 (E): CA 57.089 57.089 56.691 0.397 RESID 42 (E): CB 29.355 29.355 29.730 -0.375 RESID 42 (E): H 8.114 8.114 8.468 -0.354 RESID 43 (G): N 108.655 108.655 108.219 0.436 RESID 43 (G): CA 45.623 45.623 47.080 -1.457 RESID 43 (G): H 8.325 8.325 7.778 0.547 RESID 44 (G): N 107.872 107.872 107.447 0.425 RESID 44 (G): CA 45.487 45.487 44.189 1.298 RESID 44 (G): H 8.105 8.105 7.926 0.179 RESID 48 (G): CA 45.395 45.395 43.559 1.836 RESID 49 (P): HA 4.469 4.469 4.430 0.039 RESID 49 (P): CA 65.430 65.430 64.266 1.164 RESID 49 (P): CB 32.321 32.321 31.872 0.449 RESID 50 (L): N 116.864 116.864 118.943 -2.079 RESID 50 (L): HA 4.202 4.202 4.403 -0.201 RESID 50 (L): CA 57.549 57.549 55.927 1.622 RESID 50 (L): CB 41.699 41.699 39.946 1.753 RESID 50 (L): H 8.336 8.336 8.171 0.165 RESID 51 (Y): N 118.433 118.433 122.185 -3.752 RESID 51 (Y): HA 4.165 4.165 4.168 -0.003 RESID 51 (Y): CA 61.034 61.034 60.923 0.111 RESID 51 (Y): CB 38.484 38.484 38.105 0.379 RESID 51 (Y): H 7.765 7.765 7.721 0.044 RESID 52 (F): N 117.945 117.945 119.265 -1.320 RESID 52 (F): HA 4.260 4.260 3.698 0.562 RESID 52 (F): CA 61.251 61.251 61.424 -0.173 RESID 52 (F): CB 39.319 39.319 38.792 0.527 RESID 52 (F): H 7.873 7.873 7.874 -0.001 RESID 53 (V): N 117.468 117.468 118.258 -0.790 RESID 53 (V): HA 3.652 3.652 3.439 0.213 RESID 53 (V): CA 66.298 66.298 65.395 0.903 RESID 53 (V): CB 31.810 31.810 32.022 -0.212 RESID 53 (V): H 7.864 7.864 7.561 0.303 RESID 54 (V): N 116.929 116.929 120.982 -4.053 RESID 54 (V): HA 3.702 3.702 3.697 0.005 RESID 54 (V): CA 66.067 66.067 65.970 0.097 RESID 54 (V): CB 31.801 31.801 31.754 0.047 RESID 54 (V): H 7.958 7.958 8.109 -0.151 RESID 55 (N): N 115.543 115.543 117.266 -1.723 RESID 55 (N): HA 4.630 4.630 4.627 0.003 RESID 55 (N): CA 55.460 55.460 55.439 0.021 RESID 55 (N): CB 39.929 39.929 38.788 1.141 RESID 55 (N): H 7.823 7.823 8.137 -0.314 RESID 56 (V): N 116.125 116.125 118.699 -2.574 RESID 56 (V): HA 4.097 4.097 3.671 0.426 RESID 56 (V): CA 64.139 64.139 65.262 -1.123 RESID 56 (V): CB 32.003 32.003 31.922 0.081 RESID 56 (V): H 7.664 7.664 7.147 0.517 RESID 57 (I): N 116.872 116.872 118.499 -1.627 RESID 57 (I): HA 4.009 4.009 3.674 0.335 RESID 57 (I): CA 63.550 63.550 62.689 0.861 RESID 57 (I): CB 37.763 37.763 36.665 1.098 RESID 57 (I): H 7.587 7.587 7.976 -0.389 RESID 58 (E): N 118.190 118.190 120.566 -2.376 RESID 58 (E): HA 4.199 4.199 4.138 0.061 RESID 58 (E): CA 60.305 60.305 61.912 -1.607 RESID 58 (E): H 8.114 8.114 7.807 0.307 RESID 59 (P): HA 4.509 4.509 4.349 0.160 RESID 59 (P): CA 65.562 65.562 64.964 0.598 RESID 59 (P): CB 31.466 31.466 31.169 0.297 RESID 60 (C): N 115.035 115.035 118.011 -2.976 RESID 60 (C): HA 4.268 4.268 4.070 0.198 RESID 60 (C): CA 62.113 62.113 63.259 -1.146 RESID 60 (C): CB 26.990 26.990 27.685 -0.695 RESID 60 (C): H 7.913 7.913 7.555 0.358 RESID 61 (K): N 121.184 121.184 120.159 1.025 RESID 61 (K): HA 4.272 4.272 4.071 0.201 RESID 61 (K): CA 59.089 59.089 59.594 -0.505 RESID 61 (K): CB 32.428 32.428 31.960 0.468 RESID 61 (K): H 8.197 8.197 8.075 0.122 RESID 62 (K): N 118.253 118.253 118.310 -0.057 RESID 62 (K): CA 57.844 57.844 59.190 -1.346 RESID 62 (K): CB 32.090 32.090 32.296 -0.206 RESID 62 (K): H 7.982 7.982 7.969 0.013 RESID 63 (F): N 118.763 118.763 118.057 0.706 RESID 63 (F): HA 4.255 4.255 4.457 -0.202 RESID 63 (F): CA 60.534 60.534 59.610 0.924 RESID 63 (F): CB 39.150 39.150 39.553 -0.403 RESID 63 (F): H 8.155 8.155 7.587 0.568 RESID 64 (S): N 114.881 114.881 116.384 -1.503 RESID 64 (S): HA 4.268 4.268 3.863 0.405 RESID 64 (S): CA 61.588 61.588 61.980 -0.392 RESID 64 (S): CB 63.175 63.175 62.859 0.316 RESID 64 (S): H 8.218 8.218 8.015 0.203 RESID 65 (E): N 120.937 120.937 118.944 1.993 RESID 65 (E): HA 4.284 4.284 4.155 0.129 RESID 65 (E): CA 58.211 58.211 58.114 0.097 RESID 65 (E): CB 28.962 28.962 29.706 -0.744 RESID 65 (E): H 8.067 8.067 7.732 0.335 RESID 66 (L): N 118.904 118.904 120.236 -1.332 RESID 66 (L): HA 4.263 4.263 4.096 0.167 RESID 66 (L): CA 57.222 57.222 57.411 -0.189 RESID 66 (L): CB 42.325 42.325 41.839 0.486 RESID 66 (L): H 8.003 8.003 7.415 0.588 RESID 67 (T): N 108.190 108.190 112.087 -3.897 RESID 67 (T): HA 4.043 4.043 4.137 -0.094 RESID 67 (T): CA 64.579 64.579 65.562 -0.983 RESID 67 (T): CB 69.410 69.410 68.358 1.052 RESID 67 (T): H 7.783 7.783 7.467 0.316 RESID 68 (G): N 108.141 108.141 108.150 -0.009 RESID 68 (G): CA 46.244 46.244 45.299 0.945 RESID 68 (G): H 7.964 7.964 7.526 0.438 RESID 69 (L): N 120.124 120.124 121.179 -1.055 RESID 69 (L): HA 4.352 4.352 4.730 -0.378 RESID 69 (L): CA 56.486 56.486 55.850 0.636 RESID 69 (L): CB 42.374 42.374 42.599 -0.225 RESID 69 (L): H 7.749 7.749 7.532 0.217 RESID 70 (V): N 115.546 115.546 118.681 -3.135 RESID 70 (V): HA 3.935 3.935 3.861 0.073 RESID 70 (V): CA 63.630 63.630 65.292 -1.662 RESID 70 (V): CB 32.264 32.264 32.014 0.250 RESID 70 (V): H 7.607 7.607 7.669 -0.062 RESID 71 (F): N 119.035 119.035 115.108 3.927 RESID 71 (F): HA 4.558 4.558 4.409 0.149 RESID 71 (F): CA 58.547 58.547 59.180 -0.633 RESID 71 (F): CB 39.300 39.300 39.907 -0.607 RESID 71 (F): H 7.618 7.618 7.726 -0.108 RESID 72 (Y): N 118.365 118.365 119.121 -0.756 RESID 72 (Y): HA 4.579 4.579 4.487 0.092 RESID 72 (Y): CA 58.097 58.097 58.982 -0.885 RESID 72 (Y): CB 39.244 39.244 40.858 -1.614 RESID 72 (Y): H 7.740 7.740 7.920 -0.180 RESID 73 (L): N 121.184 121.184 119.165 2.019 RESID 73 (L): HA 4.575 4.575 4.545 0.030 RESID 73 (L): CA 53.549 53.549 52.575 0.974 RESID 73 (L): CB 42.081 42.081 43.656 -1.575 RESID 73 (L): H 7.713 7.713 7.397 0.316 RESID 74 (P): HA 4.638 4.638 4.486 0.152 RESID 74 (P): CA 63.204 63.204 62.593 0.611 RESID 74 (P): CB 31.681 31.681 32.112 -0.431 RESID 75 (T): N 113.231 113.231 117.757 -4.526 RESID 75 (T): HA 4.339 4.339 4.589 -0.250 RESID 75 (T): CA 62.684 62.684 62.205 0.479 RESID 75 (T): H 8.217 8.217 8.404 -0.187 RESID 76 (D): N 120.892 120.892 119.892 1.000 RESID 76 (D): HA 4.790 4.790 4.624 0.166 RESID 76 (D): CA 54.239 54.239 53.777 0.462 RESID 76 (D): CB 40.315 40.315 42.599 -2.284 RESID 76 (D): H 8.406 8.406 7.323 1.083 RESID 77 (S): N 115.861 115.861 114.926 0.935 RESID 77 (S): HA 4.345 4.345 4.315 0.030 RESID 77 (S): CA 60.528 60.528 59.799 0.729 RESID 77 (S): CB 63.812 63.812 63.533 0.279 RESID 77 (S): H 8.238 8.238 8.547 -0.309 RESID 78 (G): N 110.440 110.440 107.770 2.670 RESID 78 (G): CA 46.653 46.653 45.144 1.509 RESID 78 (G): H 8.570 8.570 7.663 0.907 RESID 79 (E): N 121.242 121.242 121.284 -0.042 RESID 79 (E): HA 4.320 4.320 4.073 0.247 RESID 79 (E): CA 58.018 58.018 59.825 -1.807 RESID 79 (E): CB 29.082 29.082 29.820 -0.738 RESID 79 (E): H 8.237 8.237 8.473 -0.236 RESID 80 (K): N 119.708 119.708 118.684 1.024 RESID 80 (K): HA 4.319 4.319 4.287 0.032 RESID 80 (K): CA 57.881 57.881 58.133 -0.252 RESID 80 (K): CB 32.746 32.746 31.753 0.992 RESID 80 (K): H 8.252 8.252 8.540 -0.288 RESID 81 (M): N 119.849 119.849 118.731 1.118 RESID 81 (M): HA 4.367 4.367 4.264 0.103 RESID 81 (M): CA 57.845 57.845 59.759 -1.914 RESID 81 (M): CB 32.658 32.658 32.077 0.581 RESID 81 (M): H 8.419 8.419 7.929 0.490 RESID 82 (T): N 114.947 114.947 113.796 1.151 RESID 82 (T): HA 4.132 4.132 3.928 0.204 RESID 82 (T): CA 65.377 65.377 66.997 -1.620 RESID 82 (T): CB 69.035 69.035 68.645 0.390 RESID 82 (T): H 8.115 8.115 8.318 -0.203 RESID 83 (E): N 121.416 121.416 119.572 1.844 RESID 83 (E): HA 4.373 4.373 4.256 0.117 RESID 83 (E): CA 58.064 58.064 58.424 -0.360 RESID 83 (E): CB 28.942 28.942 29.732 -0.790 RESID 83 (E): H 8.336 8.336 7.973 0.363 RESID 84 (S): N 115.783 115.783 115.124 0.659 RESID 84 (S): HA 4.278 4.278 4.519 -0.241 RESID 84 (S): CA 61.685 61.685 61.457 0.228 RESID 84 (S): H 8.191 8.191 8.032 0.159 RESID 85 (K): N 121.318 121.318 120.558 0.760 RESID 85 (K): HA 4.085 4.085 4.304 -0.219 RESID 85 (K): CA 59.788 59.788 58.828 0.960 RESID 85 (K): CB 32.430 32.430 32.822 -0.392 RESID 85 (K): H 8.113 8.113 7.879 0.234 RESID 86 (S): N 115.042 115.042 116.404 -1.362 RESID 86 (S): HA 4.389 4.389 4.241 0.148 RESID 86 (S): CA 61.437 61.437 61.601 -0.164 RESID 86 (S): CB 63.116 63.116 62.863 0.253 RESID 86 (S): H 8.066 8.066 7.743 0.323 RESID 87 (V): N 122.920 122.920 121.744 1.176 RESID 87 (V): HA 4.380 4.380 3.779 0.601 RESID 87 (V): CA 66.123 66.123 66.074 0.049 RESID 87 (V): CB 31.379 31.379 31.720 -0.341 RESID 87 (V): H 8.103 8.103 7.556 0.547 RESID 88 (L): N 119.501 119.501 118.717 0.784 RESID 88 (L): HA 4.122 4.122 4.024 0.098 RESID 88 (L): CA 57.906 57.906 57.018 0.888 RESID 88 (L): CB 41.944 41.944 41.548 0.396 RESID 88 (L): H 8.146 8.146 7.637 0.509 RESID 89 (K): N 120.285 120.285 120.019 0.266 RESID 89 (K): HA 4.095 4.095 4.002 0.093 RESID 89 (K): CA 59.887 59.887 59.602 0.285 RESID 89 (K): CB 32.226 32.226 32.398 -0.172 RESID 89 (K): H 8.245 8.245 7.709 0.536 RESID 90 (S): N 115.131 115.131 113.789 1.342 RESID 90 (S): HA 4.362 4.362 4.503 -0.141 RESID 90 (S): CA 61.815 61.815 60.023 1.792 RESID 90 (S): H 8.037 8.037 8.140 -0.103 RESID 91 (L): N 120.855 120.855 121.758 -0.903 RESID 91 (L): HA 4.148 4.148 4.262 -0.114 RESID 91 (L): CA 58.413 58.413 57.367 1.046 RESID 91 (L): CB 42.175 42.175 41.942 0.233 RESID 91 (L): H 8.445 8.445 7.218 1.227 RESID 92 (T): N 112.933 112.933 115.715 -2.782 RESID 92 (T): HA 3.904 3.904 3.879 0.025 RESID 92 (T): CA 67.390 67.390 67.475 -0.085 RESID 92 (T): CB 69.367 69.367 68.635 0.732 RESID 92 (T): H 8.383 8.383 7.762 0.621 RESID 93 (E): N 120.387 120.387 120.360 0.027 RESID 93 (E): CA 59.487 59.487 59.638 -0.151 RESID 93 (E): CB 29.145 29.145 29.429 -0.284 RESID 93 (E): H 7.971 7.971 8.230 -0.259 RESID 94 (K): N 118.470 118.470 117.020 1.450 RESID 94 (K): HA 4.166 4.166 4.163 0.003 RESID 94 (K): CA 59.046 59.046 58.009 1.037 RESID 94 (K): CB 32.347 32.347 32.799 -0.452 RESID 94 (K): H 7.804 7.804 7.963 -0.159 RESID 95 (L): N 118.397 118.397 119.635 -1.238 RESID 95 (L): HA 4.159 4.159 4.323 -0.164 RESID 95 (L): CA 57.877 57.877 56.708 1.169 RESID 95 (L): CB 41.949 41.949 42.524 -0.575 RESID 95 (L): H 8.256 8.256 7.615 0.641 RESID 96 (K): N 117.747 117.747 119.298 -1.551 RESID 96 (K): HA 3.940 3.940 4.005 -0.065 RESID 96 (K): CA 60.282 60.282 59.722 0.560 RESID 96 (K): CB 32.349 32.349 32.196 0.153 RESID 96 (K): H 8.105 8.105 8.729 -0.624 RESID 97 (K): N 116.451 116.451 119.524 -3.073 RESID 97 (K): HA 4.167 4.167 4.190 -0.023 RESID 97 (K): CA 58.543 58.543 57.564 0.979 RESID 97 (K): CB 32.151 32.151 32.156 -0.005 RESID 97 (K): H 7.520 7.520 7.527 -0.007 RESID 98 (I): N 117.587 117.587 121.839 -4.252 RESID 98 (I): HA 3.930 3.930 3.809 0.121 RESID 98 (I): CA 64.299 64.299 64.016 0.283 RESID 98 (I): CB 37.749 37.749 38.060 -0.312 RESID 98 (I): H 7.782 7.782 7.504 0.278 RESID 99 (V): N 116.989 116.989 116.808 0.181 RESID 99 (V): HA 3.825 3.825 3.665 0.160 RESID 99 (V): CA 65.963 65.963 65.389 0.574 RESID 99 (V): CB 31.482 31.482 31.326 0.156 RESID 99 (V): H 7.917 7.917 7.506 0.411 RESID 100 (E): N 116.782 116.782 119.824 -3.042 RESID 100 (E): HA 4.213 4.213 4.207 0.006 RESID 100 (E): CA 57.974 57.974 58.114 -0.140 RESID 100 (E): CB 28.923 28.923 30.360 -1.437 RESID 100 (E): H 7.702 7.702 8.296 -0.594 RESID 101 (L): N 118.218 118.218 120.373 -2.155 RESID 101 (L): HA 4.155 4.155 4.392 -0.237 RESID 101 (L): CA 55.736 55.736 56.455 -0.719 RESID 101 (L): CB 43.039 43.039 44.560 -1.521 RESID 101 (L): H 7.751 7.751 7.756 -0.005 RESID 102 (I): N 119.412 119.412 117.362 2.050 RESID 102 (I): HA 3.727 3.727 4.504 -0.777 RESID 102 (I): CA 61.809 61.809 59.004 2.805 RESID 102 (I): H 7.559 7.559 8.295 -0.736 RESID 103 (P): HA 4.587 4.587 4.375 0.212 RESID 103 (P): CA 64.289 64.289 64.368 -0.079 RESID 103 (P): CB 31.886 31.886 31.924 -0.038 RESID 104 (S): N 112.794 112.794 113.708 -0.914 RESID 104 (S): HA 4.571 4.571 4.296 0.275 RESID 104 (S): CA 59.286 59.286 60.516 -1.230 RESID 104 (S): CB 63.849 63.849 62.576 1.273 RESID 104 (S): H 8.100 8.100 8.363 -0.263 RESID 105 (T): N 114.655 114.655 117.479 -2.824 RESID 105 (T): HA 4.318 4.318 4.409 -0.091 RESID 105 (T): CA 64.056 64.056 64.016 0.040 RESID 105 (T): CB 69.861 69.861 69.142 0.719 RESID 105 (T): H 8.186 8.186 7.554 0.632 RESID 106 (S): N 116.165 116.165 118.449 -2.284 RESID 106 (S): HA 4.344 4.344 4.103 0.241 RESID 106 (S): CA 60.864 60.864 61.537 -0.673 RESID 106 (S): CB 63.462 63.462 62.699 0.763 RESID 106 (S): H 8.200 8.200 8.152 0.048 RESID 107 (S): N 116.732 116.732 118.701 -1.969 RESID 107 (S): HA 4.413 4.413 4.253 0.160 RESID 107 (S): CA 60.051 60.051 60.670 -0.619 RESID 107 (S): CB 63.921 63.921 63.064 0.857 RESID 107 (S): H 8.114 8.114 8.065 0.049 RESID 108 (A): N 122.523 122.523 122.530 -0.007 RESID 108 (A): HA 4.434 4.434 4.281 0.153 RESID 108 (A): CA 53.482 53.482 53.527 -0.045 RESID 108 (A): CB 19.331 19.331 18.771 0.560 RESID 108 (A): H 8.022 8.022 8.008 0.014 RESID 109 (V): N 117.146 117.146 121.297 -4.151 RESID 109 (V): HA 3.788 3.788 3.751 0.037 RESID 109 (V): CA 66.835 66.835 68.499 -1.663 RESID 109 (V): H 7.829 7.829 8.322 -0.493 RESID 110 (P): HA 4.480 4.480 4.347 0.133 RESID 110 (P): CA 65.445 65.445 64.934 0.511 RESID 110 (P): CB 31.379 31.379 31.217 0.162 RESID 111 (L): N 117.393 117.393 118.915 -1.522 RESID 111 (L): HA 4.213 4.213 4.361 -0.148 RESID 111 (L): CA 57.782 57.782 56.705 1.077 RESID 111 (L): CB 42.448 42.448 42.236 0.212 RESID 111 (L): H 7.538 7.538 7.615 -0.077 RESID 112 (I): N 117.001 117.001 119.457 -2.456 RESID 112 (I): HA 4.001 4.001 4.251 -0.250 RESID 112 (I): CA 64.626 64.626 63.337 1.289 RESID 112 (I): H 8.118 8.118 8.863 -0.745 RESID 113 (G): N 106.840 106.840 108.754 -1.914 RESID 113 (G): CA 47.772 47.772 47.185 0.586 RESID 113 (G): H 8.409 8.409 8.570 -0.161 RESID 114 (K): N 120.736 120.736 121.713 -0.977 RESID 114 (K): HA 4.120 4.120 3.961 0.159 RESID 114 (K): CA 59.138 59.138 58.817 0.321 RESID 114 (K): H 7.847 7.847 7.465 0.382 RESID 115 (Y): N 117.055 117.055 117.470 -0.415 RESID 115 (Y): HA 4.272 4.272 4.605 -0.333 RESID 115 (Y): CA 60.430 60.430 60.460 -0.030 RESID 115 (Y): H 7.891 7.891 7.972 -0.081 RESID 116 (M): H 8.170 8.170 7.836 0.334 RESID 117 (L): N 117.768 117.768 118.285 -0.517 RESID 117 (L): HA 3.909 3.909 3.990 -0.081 RESID 117 (L): CA 58.594 58.594 57.291 1.303 RESID 117 (L): CB 41.336 41.336 41.561 -0.225 RESID 117 (L): H 7.781 7.781 7.662 0.119 RESID 118 (F): N 118.204 118.204 119.446 -1.242 RESID 118 (F): HA 4.428 4.428 4.151 0.277 RESID 118 (F): CA 60.735 60.735 61.814 -1.079 RESID 118 (F): H 8.024 8.024 7.777 0.247 RESID 119 (T): N 114.941 114.941 114.871 0.070 RESID 119 (T): HA 3.972 3.972 4.074 -0.102 RESID 119 (T): CA 67.518 67.518 67.137 0.381 RESID 119 (T): CB 69.194 69.194 68.671 0.523 RESID 119 (T): H 8.171 8.171 8.044 0.127 RESID 120 (K): N 121.758 121.758 121.174 0.584 RESID 120 (K): HA 3.980 3.980 3.988 -0.008 RESID 120 (K): CA 60.810 60.810 59.965 0.846 RESID 120 (K): CB 32.515 32.515 32.204 0.311 RESID 120 (K): H 8.359 8.359 7.892 0.467 RESID 121 (E): N 117.504 117.504 115.656 1.848 RESID 121 (E): HA 4.214 4.214 4.221 -0.007 RESID 121 (E): CA 59.240 59.240 57.735 1.505 RESID 121 (E): CB 28.383 28.383 29.980 -1.597 RESID 121 (E): H 8.222 8.222 7.718 0.504 RESID 122 (F): N 121.586 121.586 119.206 2.380 RESID 122 (F): HA 4.294 4.294 4.472 -0.178 RESID 122 (F): CA 61.574 61.574 60.273 1.301 RESID 122 (F): CB 39.359 39.359 40.092 -0.733 RESID 122 (F): H 8.562 8.562 7.555 1.007 RESID 123 (V): N 121.558 121.558 120.780 0.778 RESID 123 (V): HA 3.516 3.516 3.778 -0.262 RESID 123 (V): CA 67.608 67.608 65.758 1.850 RESID 123 (V): CB 31.461 31.461 31.299 0.162 RESID 123 (V): H 8.784 8.784 9.014 -0.230 RESID 124 (E): N 118.314 118.314 120.075 -1.761 RESID 124 (E): HA 4.042 4.042 4.046 -0.004 RESID 124 (E): CA 60.207 60.207 59.184 1.023 RESID 124 (E): CB 28.425 28.425 28.940 -0.515 RESID 124 (E): H 8.564 8.564 8.549 0.015 RESID 125 (S): N 114.779 114.779 115.137 -0.358 RESID 125 (S): HA 4.265 4.265 4.161 0.104 RESID 125 (S): CA 62.342 62.342 60.730 1.612 RESID 125 (S): CB 63.162 63.162 62.868 0.294 RESID 125 (S): H 8.348 8.348 8.163 0.185 RESID 126 (S): N 118.464 118.464 118.360 0.104 RESID 126 (S): HA 4.069 4.069 4.420 -0.351 RESID 126 (S): CA 62.846 62.846 62.071 0.775 RESID 126 (S): H 8.144 8.144 7.932 0.212 RESID 127 (I): N 124.705 124.705 118.401 6.304 RESID 127 (I): HA 3.681 3.681 4.154 -0.473 RESID 127 (I): CA 65.641 65.641 63.574 2.067 RESID 127 (I): CB 38.034 38.034 37.325 0.709 RESID 127 (I): H 8.280 8.280 8.073 0.207 RESID 128 (K): N 119.907 119.907 121.323 -1.416 RESID 128 (K): CA 59.885 59.885 58.826 1.059 RESID 128 (K): CB 32.248 32.248 32.560 -0.312 RESID 128 (K): H 7.741 7.741 7.508 0.233 RESID 129 (I): N 118.807 118.807 117.754 1.053 RESID 129 (I): HA 4.107 4.107 3.896 0.211 RESID 129 (I): CA 64.392 64.392 64.796 -0.404 RESID 129 (I): CB 38.050 38.050 38.388 -0.338 RESID 129 (I): H 8.215 8.215 7.870 0.345 RESID 130 (T): N 117.328 117.328 113.606 3.722 RESID 130 (T): HA 3.921 3.921 3.915 0.006 RESID 130 (T): CA 68.210 68.210 65.206 3.004 RESID 130 (T): H 7.988 7.988 8.273 -0.285 RESID 131 (E): N 118.968 118.968 121.568 -2.600 RESID 131 (E): HA 3.978 3.978 3.993 -0.015 RESID 131 (E): CA 59.600 59.600 58.937 0.663 RESID 131 (E): H 8.439 8.439 7.761 0.678 RESID 132 (E): N 118.712 118.712 117.756 0.956 RESID 132 (E): HA 4.226 4.226 4.262 -0.036 RESID 132 (E): CA 59.267 59.267 57.874 1.393 RESID 132 (E): CB 28.619 28.619 29.682 -1.063 RESID 132 (E): H 7.987 7.987 7.711 0.276 RESID 133 (V): N 120.060 120.060 120.708 -0.648 RESID 133 (V): HA 3.867 3.867 4.024 -0.157 RESID 133 (V): CA 66.330 66.330 63.768 2.562 RESID 133 (V): CB 32.156 32.156 32.032 0.124 RESID 133 (V): H 8.341 8.341 7.946 0.395 RESID 134 (I): N 119.699 119.699 120.242 -0.543 RESID 134 (I): HA 3.860 3.860 4.091 -0.231 RESID 134 (I): CA 65.184 65.184 61.780 3.404 RESID 134 (I): CB 37.902 37.902 37.920 -0.018 RESID 134 (I): H 8.331 8.331 7.682 0.649 RESID 135 (N): N 117.396 117.396 116.472 0.924 RESID 135 (N): HA 4.675 4.675 4.638 0.037 RESID 135 (N): CA 55.505 55.505 55.768 -0.263 RESID 135 (N): CB 39.127 39.127 39.039 0.088 RESID 135 (N): H 8.318 8.318 8.049 0.269 RESID 136 (T): N 111.419 111.419 114.421 -3.002 RESID 136 (T): HA 4.308 4.308 4.305 0.003 RESID 136 (T): CA 63.872 63.872 66.017 -2.145 RESID 136 (T): CB 69.779 69.779 69.413 0.366 RESID 136 (T): H 8.006 8.006 7.506 0.500 RESID 137 (H): N 118.612 118.612 120.642 -2.030 RESID 137 (H): HA 4.703 4.703 4.361 0.342 RESID 137 (H): CA 56.460 56.460 58.826 -2.366 RESID 137 (H): CB 28.712 28.712 30.028 -1.316 RESID 137 (H): H 8.013 8.013 8.271 -0.258 RESID 138 (H): N 118.709 118.709 117.476 1.233 RESID 138 (H): HA 4.826 4.826 4.225 0.601 RESID 138 (H): CA 55.514 55.514 58.334 -2.820 RESID 138 (H): CB 29.246 29.246 30.791 -1.545 RESID 138 (H): H 8.169 8.169 7.903 0.266 RESID 139 (R): N 123.025 123.025 119.640 3.385 RESID 139 (R): HA 4.566 4.566 4.032 0.534 RESID 139 (R): CA 56.394 56.394 58.101 -1.707 RESID 139 (R): CB 31.021 31.021 30.598 0.423 RESID 139 (R): H 8.419 8.419 8.039 0.380 N HA C CA CB H RESID 9 (A): -2.651 -0.081 ----- 0.415 -1.463 0.313 RESID 10 (M): 2.094 0.152 ----- 0.192 -0.343 0.353 RESID 11 (V): 5.395 -0.052 ----- 0.951 0.079 0.358 RESID 12 (I): 0.220 -0.092 ----- 0.988 -0.849 -0.095 RESID 13 (D): 0.506 -0.428 ----- 1.903 -1.739 0.452 RESID 14 (H): -1.242 0.011 ----- 1.035 -1.941 0.473 RESID 15 (I): -0.258 -0.009 ----- 0.645 -0.073 0.485 RESID 16 (L): -2.782 0.896 ----- 0.366 ----- 0.414 RESID 17 (K): 0.770 0.070 ----- 0.868 0.547 0.154 RESID 18 (C): -0.995 0.105 ----- 0.448 -1.227 -0.181 RESID 19 (V): -0.301 -0.278 ----- 1.857 0.055 1.029 RESID 20 (F): 0.338 -0.003 ----- 0.934 -0.247 -0.035 RESID 21 (D): -1.596 -0.064 ----- 0.220 -0.760 0.774 RESID 22 (K): -1.365 0.049 ----- -0.559 -0.282 0.227 RESID 23 (I): -1.283 0.330 ----- 0.202 ----- 0.797 RESID 24 (C): 1.680 -0.147 ----- 0.428 -0.509 0.527 RESID 25 (K): -2.400 ----- ----- -0.620 0.170 0.515 RESID 26 (I): 1.885 0.009 ----- 2.017 -0.192 0.237 RESID 27 (G): 0.749 ----- ----- -0.389 ----- 0.626 RESID 28 (T): -1.173 -0.173 ----- -1.358 0.571 0.473 RESID 29 (E): -0.967 ----- ----- -1.382 0.239 0.442 RESID 30 (S): -0.235 0.232 ----- -0.894 ----- 0.489 RESID 31 (V): 2.367 0.226 ----- -1.328 0.963 0.751 RESID 32 (E): 0.385 0.214 ----- -0.998 -0.747 0.876 RESID 33 (A): 0.040 0.211 ----- 0.308 0.938 0.686 RESID 34 (G): -0.980 ----- ----- 0.649 ----- 0.233 RESID 35 (R): -1.460 0.055 ----- 1.830 0.490 0.562 RESID 36 (L): -2.201 0.080 ----- 0.165 0.685 -0.623 RESID 37 (I): -0.974 0.185 ----- 0.165 0.295 0.267 RESID 38 (E): 1.053 0.293 ----- -1.158 -0.433 0.581 RESID 39 (L): 1.247 0.162 ----- 0.107 1.425 0.447 RESID 40 (S): 0.799 0.111 ----- -0.270 0.300 0.448 RESID 41 (Q): 1.151 0.149 ----- -0.961 -0.349 0.258 RESID 42 (E): 2.686 -0.101 ----- 0.397 -0.375 -0.354 RESID 43 (G): 0.436 ----- ----- -1.457 ----- 0.547 RESID 44 (G): 0.425 ----- ----- 1.298 ----- 0.179 RESID 48 (G): ----- ----- ----- 1.836 ----- ----- RESID 49 (P): ----- 0.039 ----- 1.164 0.449 ----- RESID 50 (L): -2.079 -0.201 ----- 1.622 1.753 0.165 RESID 51 (Y): -3.752 -0.003 ----- 0.111 0.379 0.044 RESID 52 (F): -1.320 0.562 ----- -0.173 0.527 -0.001 RESID 53 (V): -0.790 0.213 ----- 0.903 -0.212 0.303 RESID 54 (V): -4.053 0.005 ----- 0.097 0.047 -0.151 RESID 55 (N): -1.723 0.003 ----- 0.021 1.141 -0.314 RESID 56 (V): -2.574 0.426 ----- -1.123 0.081 0.517 RESID 57 (I): -1.627 0.335 ----- 0.861 1.098 -0.389 RESID 58 (E): -2.376 0.061 ----- -1.607 ----- 0.307 RESID 59 (P): ----- 0.160 ----- 0.598 0.297 ----- RESID 60 (C): -2.976 0.198 ----- -1.146 -0.695 0.358 RESID 61 (K): 1.025 0.201 ----- -0.505 0.468 0.122 RESID 62 (K): -0.057 ----- ----- -1.346 -0.206 0.013 RESID 63 (F): 0.706 -0.202 ----- 0.924 -0.403 0.568 RESID 64 (S): -1.503 0.405 ----- -0.392 0.316 0.203 RESID 65 (E): 1.993 0.129 ----- 0.097 -0.744 0.335 RESID 66 (L): -1.332 0.167 ----- -0.189 0.486 0.588 RESID 67 (T): -3.897 -0.094 ----- -0.983 1.052 0.316 RESID 68 (G): -0.009 ----- ----- 0.945 ----- 0.438 RESID 69 (L): -1.055 -0.378 ----- 0.636 -0.225 0.217 RESID 70 (V): -3.135 0.073 ----- -1.662 0.250 -0.062 RESID 71 (F): 3.927 0.149 ----- -0.633 -0.607 -0.108 RESID 72 (Y): -0.756 0.092 ----- -0.885 -1.614 -0.180 RESID 73 (L): 2.019 0.030 ----- 0.974 -1.575 0.316 RESID 74 (P): ----- 0.152 ----- 0.611 -0.431 ----- RESID 75 (T): -4.526 -0.250 ----- 0.479 ----- -0.187 RESID 76 (D): 1.000 0.166 ----- 0.462 -2.284 1.083 RESID 77 (S): 0.935 0.030 ----- 0.729 0.279 -0.309 RESID 78 (G): 2.670 ----- ----- 1.509 ----- 0.907 RESID 79 (E): -0.042 0.247 ----- -1.807 -0.738 -0.236 RESID 80 (K): 1.024 0.032 ----- -0.252 0.992 -0.288 RESID 81 (M): 1.118 0.103 ----- -1.914 0.581 0.490 RESID 82 (T): 1.151 0.204 ----- -1.620 0.390 -0.203 RESID 83 (E): 1.844 0.117 ----- -0.360 -0.790 0.363 RESID 84 (S): 0.659 -0.241 ----- 0.228 ----- 0.159 RESID 85 (K): 0.760 -0.219 ----- 0.960 -0.392 0.234 RESID 86 (S): -1.362 0.148 ----- -0.164 0.253 0.323 RESID 87 (V): 1.176 0.601 ----- 0.049 -0.341 0.547 RESID 88 (L): 0.784 0.098 ----- 0.888 0.396 0.509 RESID 89 (K): 0.266 0.093 ----- 0.285 -0.172 0.536 RESID 90 (S): 1.342 -0.141 ----- 1.792 ----- -0.103 RESID 91 (L): -0.903 -0.114 ----- 1.046 0.233 1.227 RESID 92 (T): -2.782 0.025 ----- -0.085 0.732 0.621 RESID 93 (E): 0.027 ----- ----- -0.151 -0.284 -0.259 RESID 94 (K): 1.450 0.003 ----- 1.037 -0.452 -0.159 RESID 95 (L): -1.238 -0.164 ----- 1.169 -0.575 0.641 RESID 96 (K): -1.551 -0.065 ----- 0.560 0.153 -0.624 RESID 97 (K): -3.073 -0.023 ----- 0.979 -0.005 -0.007 RESID 98 (I): -4.252 0.121 ----- 0.283 -0.312 0.278 RESID 99 (V): 0.181 0.160 ----- 0.574 0.156 0.411 RESID 100 (E): -3.042 0.006 ----- -0.140 -1.437 -0.594 RESID 101 (L): -2.155 -0.237 ----- -0.719 -1.521 -0.005 RESID 102 (I): 2.050 -0.777 ----- 2.805 ----- -0.736 RESID 103 (P): ----- 0.212 ----- -0.079 -0.038 ----- RESID 104 (S): -0.914 0.275 ----- -1.230 1.273 -0.263 RESID 105 (T): -2.824 -0.091 ----- 0.040 0.719 0.632 RESID 106 (S): -2.284 0.241 ----- -0.673 0.763 0.048 RESID 107 (S): -1.969 0.160 ----- -0.619 0.857 0.049 RESID 108 (A): -0.007 0.153 ----- -0.045 0.560 0.014 RESID 109 (V): -4.151 0.037 ----- -1.663 ----- -0.493 RESID 110 (P): ----- 0.133 ----- 0.511 0.162 ----- RESID 111 (L): -1.522 -0.148 ----- 1.077 0.212 -0.077 RESID 112 (I): -2.456 -0.250 ----- 1.289 ----- -0.745 RESID 113 (G): -1.914 ----- ----- 0.586 ----- -0.161 RESID 114 (K): -0.977 0.159 ----- 0.321 ----- 0.382 RESID 115 (Y): -0.415 -0.333 ----- -0.030 ----- -0.081 RESID 116 (M): ----- ----- ----- ----- ----- 0.334 RESID 117 (L): -0.517 -0.081 ----- 1.303 -0.225 0.119 RESID 118 (F): -1.242 0.277 ----- -1.079 ----- 0.247 RESID 119 (T): 0.070 -0.102 ----- 0.381 0.523 0.127 RESID 120 (K): 0.584 -0.008 ----- 0.846 0.311 0.467 RESID 121 (E): 1.848 -0.007 ----- 1.505 -1.597 0.504 RESID 122 (F): 2.380 -0.178 ----- 1.301 -0.733 1.007 RESID 123 (V): 0.778 -0.262 ----- 1.850 0.162 -0.230 RESID 124 (E): -1.761 -0.004 ----- 1.023 -0.515 0.015 RESID 125 (S): -0.358 0.104 ----- 1.612 0.294 0.185 RESID 126 (S): 0.104 -0.351 ----- 0.775 ----- 0.212 RESID 127 (I): 6.304 -0.473 ----- 2.067 0.709 0.207 RESID 128 (K): -1.416 ----- ----- 1.059 -0.312 0.233 RESID 129 (I): 1.053 0.211 ----- -0.404 -0.338 0.345 RESID 130 (T): 3.722 0.006 ----- 3.004 ----- -0.285 RESID 131 (E): -2.600 -0.015 ----- 0.663 ----- 0.678 RESID 132 (E): 0.956 -0.036 ----- 1.393 -1.063 0.276 RESID 133 (V): -0.648 -0.157 ----- 2.562 0.124 0.395 RESID 134 (I): -0.543 -0.231 ----- 3.404 -0.018 0.649 RESID 135 (N): 0.924 0.037 ----- -0.263 0.088 0.269 RESID 136 (T): -3.002 0.003 ----- -2.145 0.366 0.500 RESID 137 (H): -2.030 0.342 ----- -2.366 -1.316 -0.258 RESID 138 (H): 1.233 0.601 ----- -2.820 -1.545 0.266 RESID 139 (R): 3.385 0.534 ----- -1.707 0.423 0.380 DATA CS_STAT_INFO N RMS: 1.989 ppm Count: 121 Average Difference: 0.336 +/- 1.968 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 131 Average Difference: -0.054 +/- 0.232 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: 1.172 ppm Count: 128 Average Difference: -0.219 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 0.773 ppm Count: 104 Average Difference: 0.078 +/- 0.772 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 123 Average Difference: -0.226 +/- 0.384 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.944 -0.206 RESID 8 (H): CA 55.776 55.776 55.429 0.347 RESID 8 (H): CB 29.344 29.344 30.725 -1.381 RESID 8 (H): H 8.686 8.686 8.055 0.631 RESID 9 (A): N 124.079 124.079 125.901 -1.822 RESID 9 (A): HA 4.387 4.387 4.399 -0.012 RESID 9 (A): CA 53.287 53.287 52.812 0.475 RESID 9 (A): CB 19.175 19.175 20.003 -0.828 RESID 9 (A): H 8.457 8.457 8.401 0.056 RESID 10 (M): N 120.430 120.430 119.698 0.732 RESID 10 (M): HA 4.390 4.390 4.221 0.169 RESID 10 (M): CA 57.753 57.753 58.628 -0.875 RESID 10 (M): CB 32.355 32.355 33.292 -0.938 RESID 10 (M): H 8.545 8.545 8.398 0.147 RESID 11 (V): N 119.159 119.159 116.221 2.938 RESID 11 (V): HA 4.016 4.016 3.930 0.086 RESID 11 (V): CA 65.271 65.271 64.607 0.664 RESID 11 (V): CB 31.611 31.611 31.056 0.555 RESID 11 (V): H 8.339 8.339 8.227 0.112 RESID 12 (I): N 119.461 119.461 119.090 0.371 RESID 12 (I): HA 3.953 3.953 3.999 -0.046 RESID 12 (I): CA 64.334 64.334 63.285 1.049 RESID 12 (I): CB 37.496 37.496 38.328 -0.832 RESID 12 (I): H 7.705 7.705 7.861 -0.156 RESID 13 (D): N 119.460 119.460 118.880 0.580 RESID 13 (D): HA 4.384 4.384 4.669 -0.285 RESID 13 (D): CA 57.524 57.524 55.728 1.796 RESID 13 (D): CB 39.412 39.412 41.255 -1.843 RESID 13 (D): H 8.172 8.172 7.825 0.347 RESID 14 (H): N 116.421 116.421 117.963 -1.542 RESID 14 (H): HA 4.540 4.540 4.551 -0.011 RESID 14 (H): CA 58.748 58.748 58.709 0.039 RESID 14 (H): CB 28.652 28.652 30.943 -2.291 RESID 14 (H): H 8.138 8.138 7.750 0.388 RESID 15 (I): N 119.970 119.970 119.595 0.375 RESID 15 (I): HA 3.808 3.808 3.930 -0.122 RESID 15 (I): CA 65.404 65.404 64.155 1.249 RESID 15 (I): CB 37.787 37.787 37.002 0.785 RESID 15 (I): H 8.224 8.224 7.926 0.298 RESID 16 (L): N 118.635 118.635 122.525 -3.890 RESID 16 (L): HA 3.992 3.992 3.946 0.046 RESID 16 (L): CA 58.786 58.786 58.579 0.207 RESID 16 (L): H 8.480 8.480 8.047 0.433 RESID 17 (K): N 118.257 118.257 118.571 -0.314 RESID 17 (K): HA 4.094 4.094 4.064 0.030 RESID 17 (K): CA 59.882 59.882 58.903 0.979 RESID 17 (K): CB 32.216 32.216 31.658 0.558 RESID 17 (K): H 8.098 8.098 7.986 0.112 RESID 18 (C): N 117.220 117.220 117.713 -0.493 RESID 18 (C): HA 4.329 4.329 4.282 0.047 RESID 18 (C): CA 63.218 63.218 62.449 0.769 RESID 18 (C): CB 26.822 26.822 27.531 -0.709 RESID 18 (C): H 7.899 7.899 8.124 -0.225 RESID 19 (V): N 118.929 118.929 119.741 -0.812 RESID 19 (V): HA 3.725 3.725 3.974 -0.249 RESID 19 (V): CA 67.080 67.080 64.938 2.143 RESID 19 (V): CB 32.057 32.057 32.069 -0.012 RESID 19 (V): H 8.352 8.352 7.278 1.074 RESID 20 (F): N 120.244 120.244 119.700 0.544 RESID 20 (F): HA 4.274 4.274 4.238 0.036 RESID 20 (F): CA 61.626 61.626 60.460 1.166 RESID 20 (F): CB 39.080 39.080 39.404 -0.324 RESID 20 (F): H 8.791 8.791 8.817 -0.026 RESID 21 (D): N 118.761 118.761 120.320 -1.559 RESID 21 (D): HA 4.363 4.363 4.396 -0.033 RESID 21 (D): CA 57.517 57.517 57.286 0.231 RESID 21 (D): CB 40.068 40.068 40.803 -0.735 RESID 21 (D): H 8.705 8.705 7.929 0.776 RESID 22 (K): N 118.200 118.200 119.573 -1.373 RESID 22 (K): HA 4.194 4.194 3.963 0.231 RESID 22 (K): CA 58.593 58.593 59.042 -0.449 RESID 22 (K): CB 32.299 32.299 32.160 0.139 RESID 22 (K): H 7.810 7.810 7.517 0.293 RESID 23 (I): N 118.534 118.534 119.526 -0.992 RESID 23 (I): HA 3.781 3.781 3.556 0.225 RESID 23 (I): CA 65.096 65.096 64.927 0.169 RESID 23 (I): H 8.351 8.351 7.398 0.953 RESID 24 (C): N 117.155 117.155 114.598 2.557 RESID 24 (C): HA 4.049 4.049 4.160 -0.111 RESID 24 (C): CA 63.499 63.499 62.631 0.868 RESID 24 (C): CB 26.626 26.626 27.642 -1.016 RESID 24 (C): H 8.203 8.203 7.795 0.408 RESID 25 (K): N 119.995 119.995 122.005 -2.010 RESID 25 (K): CA 58.762 58.762 59.482 -0.720 RESID 25 (K): CB 32.385 32.385 32.525 -0.140 RESID 25 (K): H 7.760 7.760 7.286 0.474 RESID 26 (I): N 119.168 119.168 113.161 6.007 RESID 26 (I): HA 3.974 3.974 4.113 -0.139 RESID 26 (I): CA 64.106 64.106 62.929 1.177 RESID 26 (I): CB 37.556 37.556 37.674 -0.118 RESID 26 (I): H 8.055 8.055 7.766 0.289 RESID 27 (G): N 108.257 108.257 108.162 0.095 RESID 27 (G): CA 46.989 46.989 46.913 0.076 RESID 27 (G): H 8.568 8.568 8.101 0.467 RESID 28 (T): N 112.727 112.727 112.292 0.435 RESID 28 (T): HA 3.912 3.912 4.312 -0.400 RESID 28 (T): CA 64.717 64.717 64.080 0.637 RESID 28 (T): CB 69.375 69.375 69.271 0.104 RESID 28 (T): H 8.059 8.059 7.359 0.700 RESID 29 (E): N 120.068 120.068 122.674 -2.606 RESID 29 (E): CA 57.604 57.604 58.974 -1.370 RESID 29 (E): CB 29.093 29.093 28.433 0.660 RESID 29 (E): H 8.113 8.113 7.907 0.206 RESID 30 (S): N 114.882 114.882 114.431 0.451 RESID 30 (S): HA 4.374 4.374 4.212 0.162 RESID 30 (S): CA 60.353 60.353 60.421 -0.068 RESID 30 (S): H 8.060 8.060 7.599 0.461 RESID 31 (V): N 122.098 122.098 118.967 3.131 RESID 31 (V): HA 4.017 4.017 3.881 0.136 RESID 31 (V): CA 64.627 64.627 64.975 -0.348 RESID 31 (V): CB 31.985 31.985 31.223 0.762 RESID 31 (V): H 8.127 8.127 7.503 0.624 RESID 32 (E): N 120.280 120.280 120.235 0.045 RESID 32 (E): HA 4.318 4.318 4.179 0.139 RESID 32 (E): CA 57.887 57.887 58.845 -0.958 RESID 32 (E): CB 28.653 28.653 29.598 -0.945 RESID 32 (E): H 8.243 8.243 7.408 0.835 RESID 33 (A): N 121.715 121.715 121.880 -0.165 RESID 33 (A): HA 4.189 4.189 4.060 0.129 RESID 33 (A): CA 54.724 54.724 54.489 0.235 RESID 33 (A): CB 18.728 18.728 18.199 0.529 RESID 33 (A): H 8.218 8.218 7.643 0.575 RESID 34 (G): N 104.656 104.656 105.683 -1.027 RESID 34 (G): CA 47.074 47.074 46.713 0.361 RESID 34 (G): H 8.308 8.308 7.876 0.432 RESID 35 (R): N 119.958 119.958 121.133 -1.175 RESID 35 (R): HA 4.276 4.276 4.408 -0.132 RESID 35 (R): CA 58.025 58.025 56.239 1.786 RESID 35 (R): CB 30.289 30.289 29.563 0.726 RESID 35 (R): H 7.975 7.975 7.694 0.281 RESID 36 (L): N 118.931 118.931 121.548 -2.617 RESID 36 (L): HA 4.224 4.224 4.154 0.070 RESID 36 (L): CA 57.803 57.803 58.097 -0.294 RESID 36 (L): CB 42.193 42.193 41.985 0.208 RESID 36 (L): H 7.958 7.958 8.345 -0.387 RESID 37 (I): N 118.087 118.087 119.113 -1.026 RESID 37 (I): HA 3.931 3.931 3.644 0.287 RESID 37 (I): CA 63.859 63.859 63.655 0.204 RESID 37 (I): CB 38.039 38.039 37.451 0.588 RESID 37 (I): H 7.904 7.904 8.080 -0.176 RESID 38 (E): N 120.989 120.989 119.670 1.319 RESID 38 (E): HA 4.231 4.231 3.918 0.313 RESID 38 (E): CA 58.445 58.445 59.739 -1.294 RESID 38 (E): CB 29.011 29.011 29.322 -0.311 RESID 38 (E): H 8.041 8.041 7.551 0.490 RESID 39 (L): N 120.111 120.111 118.880 1.231 RESID 39 (L): HA 4.271 4.271 4.128 0.143 RESID 39 (L): CA 57.411 57.411 57.309 0.102 RESID 39 (L): CB 42.295 42.295 40.977 1.318 RESID 39 (L): H 8.173 8.173 7.716 0.457 RESID 40 (S): N 113.806 113.806 112.274 1.532 RESID 40 (S): HA 4.312 4.312 4.204 0.108 RESID 40 (S): CA 60.406 60.406 60.744 -0.338 RESID 40 (S): CB 63.646 63.646 63.325 0.321 RESID 40 (S): H 8.031 8.031 7.575 0.456 RESID 41 (Q): N 120.139 120.139 118.205 1.934 RESID 41 (Q): HA 4.396 4.396 4.205 0.191 RESID 41 (Q): CA 56.601 56.601 57.783 -1.182 RESID 41 (Q): CB 29.385 29.385 29.480 -0.095 RESID 41 (Q): H 7.956 7.956 7.736 0.220 RESID 42 (E): N 119.728 119.728 115.014 4.714 RESID 42 (E): HA 4.373 4.373 4.361 0.012 RESID 42 (E): CA 57.089 57.089 56.882 0.207 RESID 42 (E): CB 29.355 29.355 31.434 -2.079 RESID 42 (E): H 8.114 8.114 8.568 -0.454 RESID 43 (G): N 108.655 108.655 109.114 -0.459 RESID 43 (G): CA 45.623 45.623 46.057 -0.434 RESID 43 (G): H 8.325 8.325 8.004 0.321 RESID 44 (G): N 107.872 107.872 106.084 1.788 RESID 44 (G): CA 45.487 45.487 43.714 1.773 RESID 44 (G): H 8.105 8.105 7.851 0.254 RESID 48 (G): CA 45.395 45.395 43.939 1.456 RESID 49 (P): HA 4.469 4.469 4.477 -0.008 RESID 49 (P): CA 65.430 65.430 64.271 1.159 RESID 49 (P): CB 32.321 32.321 32.003 0.318 RESID 50 (L): N 116.864 116.864 118.380 -1.516 RESID 50 (L): HA 4.202 4.202 4.199 0.003 RESID 50 (L): CA 57.549 57.549 57.513 0.036 RESID 50 (L): CB 41.699 41.699 41.467 0.232 RESID 50 (L): H 8.336 8.336 8.029 0.307 RESID 51 (Y): N 118.433 118.433 121.086 -2.653 RESID 51 (Y): HA 4.165 4.165 4.136 0.029 RESID 51 (Y): CA 61.034 61.034 60.984 0.050 RESID 51 (Y): CB 38.484 38.484 38.230 0.254 RESID 51 (Y): H 7.765 7.765 7.818 -0.053 RESID 52 (F): N 117.945 117.945 119.393 -1.448 RESID 52 (F): HA 4.260 4.260 3.604 0.656 RESID 52 (F): CA 61.251 61.251 60.928 0.323 RESID 52 (F): CB 39.319 39.319 39.097 0.222 RESID 52 (F): H 7.873 7.873 7.779 0.094 RESID 53 (V): N 117.468 117.468 118.474 -1.006 RESID 53 (V): HA 3.652 3.652 3.408 0.244 RESID 53 (V): CA 66.298 66.298 65.682 0.616 RESID 53 (V): CB 31.810 31.810 31.492 0.318 RESID 53 (V): H 7.864 7.864 7.384 0.480 RESID 54 (V): N 116.929 116.929 120.795 -3.866 RESID 54 (V): HA 3.702 3.702 3.723 -0.021 RESID 54 (V): CA 66.067 66.067 66.163 -0.096 RESID 54 (V): CB 31.801 31.801 31.634 0.167 RESID 54 (V): H 7.958 7.958 8.163 -0.205 RESID 55 (N): N 115.543 115.543 117.732 -2.189 RESID 55 (N): HA 4.630 4.630 4.554 0.076 RESID 55 (N): CA 55.460 55.460 55.374 0.085 RESID 55 (N): CB 39.929 39.929 39.055 0.874 RESID 55 (N): H 7.823 7.823 7.997 -0.174 RESID 56 (V): N 116.125 116.125 117.903 -1.778 RESID 56 (V): HA 4.097 4.097 3.822 0.275 RESID 56 (V): CA 64.139 64.139 62.610 1.529 RESID 56 (V): CB 32.003 32.003 32.822 -0.819 RESID 56 (V): H 7.664 7.664 7.224 0.440 RESID 57 (I): N 116.872 116.872 117.500 -0.628 RESID 57 (I): HA 4.009 4.009 3.936 0.073 RESID 57 (I): CA 63.550 63.550 62.567 0.983 RESID 57 (I): CB 37.763 37.763 37.463 0.300 RESID 57 (I): H 7.587 7.587 7.515 0.072 RESID 58 (E): N 118.190 118.190 120.672 -2.482 RESID 58 (E): HA 4.199 4.199 4.137 0.062 RESID 58 (E): CA 60.305 60.305 61.808 -1.503 RESID 58 (E): H 8.114 8.114 7.632 0.482 RESID 59 (P): HA 4.509 4.509 4.379 0.130 RESID 59 (P): CA 65.562 65.562 65.001 0.560 RESID 59 (P): CB 31.466 31.466 31.223 0.243 RESID 60 (C): N 115.035 115.035 117.543 -2.508 RESID 60 (C): HA 4.268 4.268 4.132 0.136 RESID 60 (C): CA 62.113 62.113 62.825 -0.713 RESID 60 (C): CB 26.990 26.990 27.463 -0.473 RESID 60 (C): H 7.913 7.913 7.970 -0.057 RESID 61 (K): N 121.184 121.184 119.991 1.193 RESID 61 (K): HA 4.272 4.272 3.965 0.307 RESID 61 (K): CA 59.089 59.089 59.922 -0.833 RESID 61 (K): CB 32.428 32.428 31.962 0.467 RESID 61 (K): H 8.197 8.197 7.848 0.349 RESID 62 (K): N 118.253 118.253 117.505 0.748 RESID 62 (K): CA 57.844 57.844 59.008 -1.164 RESID 62 (K): CB 32.090 32.090 32.177 -0.087 RESID 62 (K): H 7.982 7.982 8.081 -0.099 RESID 63 (F): N 118.763 118.763 118.297 0.466 RESID 63 (F): HA 4.255 4.255 4.426 -0.171 RESID 63 (F): CA 60.534 60.534 59.548 0.986 RESID 63 (F): CB 39.150 39.150 39.476 -0.326 RESID 63 (F): H 8.155 8.155 7.617 0.538 RESID 64 (S): N 114.881 114.881 115.371 -0.490 RESID 64 (S): HA 4.268 4.268 3.787 0.481 RESID 64 (S): CA 61.588 61.588 61.242 0.346 RESID 64 (S): CB 63.175 63.175 62.736 0.439 RESID 64 (S): H 8.218 8.218 8.045 0.173 RESID 65 (E): N 120.937 120.937 119.852 1.085 RESID 65 (E): HA 4.284 4.284 4.071 0.213 RESID 65 (E): CA 58.211 58.211 58.411 -0.200 RESID 65 (E): CB 28.962 28.962 29.415 -0.453 RESID 65 (E): H 8.067 8.067 8.005 0.062 RESID 66 (L): N 118.904 118.904 119.710 -0.806 RESID 66 (L): HA 4.263 4.263 4.109 0.154 RESID 66 (L): CA 57.222 57.222 57.294 -0.072 RESID 66 (L): CB 42.325 42.325 41.842 0.483 RESID 66 (L): H 8.003 8.003 7.814 0.189 RESID 67 (T): N 108.190 108.190 111.849 -3.659 RESID 67 (T): HA 4.043 4.043 4.057 -0.014 RESID 67 (T): CA 64.579 64.579 65.461 -0.882 RESID 67 (T): CB 69.410 69.410 68.341 1.069 RESID 67 (T): H 7.783 7.783 7.274 0.508 RESID 68 (G): N 108.141 108.141 108.337 -0.196 RESID 68 (G): CA 46.244 46.244 45.339 0.905 RESID 68 (G): H 7.964 7.964 7.424 0.540 RESID 69 (L): N 120.124 120.124 121.091 -0.967 RESID 69 (L): HA 4.352 4.352 4.676 -0.324 RESID 69 (L): CA 56.486 56.486 55.601 0.885 RESID 69 (L): CB 42.374 42.374 42.602 -0.228 RESID 69 (L): H 7.749 7.749 7.542 0.207 RESID 70 (V): N 115.546 115.546 118.570 -3.024 RESID 70 (V): HA 3.935 3.935 3.849 0.086 RESID 70 (V): CA 63.630 63.630 65.476 -1.846 RESID 70 (V): CB 32.264 32.264 32.452 -0.188 RESID 70 (V): H 7.607 7.607 7.599 0.008 RESID 71 (F): N 119.035 119.035 114.987 4.048 RESID 71 (F): HA 4.558 4.558 4.355 0.203 RESID 71 (F): CA 58.547 58.547 59.067 -0.520 RESID 71 (F): CB 39.300 39.300 39.742 -0.442 RESID 71 (F): H 7.618 7.618 7.805 -0.187 RESID 72 (Y): N 118.365 118.365 118.739 -0.374 RESID 72 (Y): HA 4.579 4.579 4.495 0.084 RESID 72 (Y): CA 58.097 58.097 58.998 -0.901 RESID 72 (Y): CB 39.244 39.244 40.610 -1.366 RESID 72 (Y): H 7.740 7.740 7.883 -0.143 RESID 73 (L): N 121.184 121.184 118.614 2.570 RESID 73 (L): HA 4.575 4.575 4.751 -0.176 RESID 73 (L): CA 53.549 53.549 52.540 1.009 RESID 73 (L): CB 42.081 42.081 44.490 -2.409 RESID 73 (L): H 7.713 7.713 7.491 0.222 RESID 74 (P): HA 4.638 4.638 4.562 0.076 RESID 74 (P): CA 63.204 63.204 62.763 0.441 RESID 74 (P): CB 31.681 31.681 32.148 -0.467 RESID 75 (T): N 113.231 113.231 115.776 -2.545 RESID 75 (T): HA 4.339 4.339 4.343 -0.004 RESID 75 (T): CA 62.684 62.684 62.013 0.671 RESID 75 (T): H 8.217 8.217 8.092 0.125 RESID 76 (D): N 120.892 120.892 118.625 2.267 RESID 76 (D): HA 4.790 4.790 4.437 0.353 RESID 76 (D): CA 54.239 54.239 54.009 0.230 RESID 76 (D): CB 40.315 40.315 42.494 -2.179 RESID 76 (D): H 8.406 8.406 7.252 1.154 RESID 77 (S): N 115.861 115.861 115.868 -0.007 RESID 77 (S): HA 4.345 4.345 4.303 0.042 RESID 77 (S): CA 60.528 60.528 59.562 0.966 RESID 77 (S): CB 63.812 63.812 63.558 0.254 RESID 77 (S): H 8.238 8.238 8.652 -0.414 RESID 78 (G): N 110.440 110.440 106.510 3.930 RESID 78 (G): CA 46.653 46.653 45.157 1.496 RESID 78 (G): H 8.570 8.570 7.553 1.017 RESID 79 (E): N 121.242 121.242 121.446 -0.204 RESID 79 (E): HA 4.320 4.320 4.078 0.242 RESID 79 (E): CA 58.018 58.018 59.743 -1.725 RESID 79 (E): CB 29.082 29.082 29.782 -0.700 RESID 79 (E): H 8.237 8.237 8.473 -0.236 RESID 80 (K): N 119.708 119.708 118.663 1.045 RESID 80 (K): HA 4.319 4.319 4.279 0.040 RESID 80 (K): CA 57.881 57.881 58.158 -0.277 RESID 80 (K): CB 32.746 32.746 31.832 0.914 RESID 80 (K): H 8.252 8.252 8.502 -0.250 RESID 81 (M): N 119.849 119.849 118.660 1.189 RESID 81 (M): HA 4.367 4.367 4.338 0.029 RESID 81 (M): CA 57.845 57.845 59.084 -1.239 RESID 81 (M): CB 32.658 32.658 32.316 0.342 RESID 81 (M): H 8.419 8.419 7.815 0.604 RESID 82 (T): N 114.947 114.947 113.948 0.999 RESID 82 (T): HA 4.132 4.132 3.979 0.153 RESID 82 (T): CA 65.377 65.377 66.484 -1.107 RESID 82 (T): CB 69.035 69.035 68.541 0.494 RESID 82 (T): H 8.115 8.115 8.317 -0.202 RESID 83 (E): N 121.416 121.416 118.556 2.860 RESID 83 (E): HA 4.373 4.373 4.363 0.010 RESID 83 (E): CA 58.064 58.064 58.033 0.031 RESID 83 (E): CB 28.942 28.942 29.711 -0.769 RESID 83 (E): H 8.336 8.336 8.008 0.328 RESID 84 (S): N 115.783 115.783 114.521 1.262 RESID 84 (S): HA 4.278 4.278 4.591 -0.313 RESID 84 (S): CA 61.685 61.685 60.717 0.968 RESID 84 (S): H 8.191 8.191 8.090 0.101 RESID 85 (K): N 121.318 121.318 122.222 -0.904 RESID 85 (K): HA 4.085 4.085 4.159 -0.074 RESID 85 (K): CA 59.788 59.788 59.012 0.776 RESID 85 (K): CB 32.430 32.430 32.694 -0.264 RESID 85 (K): H 8.113 8.113 7.901 0.212 RESID 86 (S): N 115.042 115.042 115.332 -0.290 RESID 86 (S): HA 4.389 4.389 4.257 0.132 RESID 86 (S): CA 61.437 61.437 60.780 0.657 RESID 86 (S): CB 63.116 63.116 62.875 0.241 RESID 86 (S): H 8.066 8.066 7.713 0.353 RESID 87 (V): N 122.920 122.920 121.393 1.527 RESID 87 (V): HA 4.380 4.380 3.816 0.565 RESID 87 (V): CA 66.123 66.123 65.863 0.260 RESID 87 (V): CB 31.379 31.379 31.539 -0.160 RESID 87 (V): H 8.103 8.103 7.740 0.363 RESID 88 (L): N 119.501 119.501 119.626 -0.125 RESID 88 (L): HA 4.122 4.122 3.965 0.157 RESID 88 (L): CA 57.906 57.906 57.276 0.630 RESID 88 (L): CB 41.944 41.944 41.341 0.603 RESID 88 (L): H 8.146 8.146 7.675 0.471 RESID 89 (K): N 120.285 120.285 119.475 0.810 RESID 89 (K): HA 4.095 4.095 4.028 0.067 RESID 89 (K): CA 59.887 59.887 59.700 0.187 RESID 89 (K): CB 32.226 32.226 32.470 -0.244 RESID 89 (K): H 8.245 8.245 7.807 0.438 RESID 90 (S): N 115.131 115.131 113.221 1.910 RESID 90 (S): HA 4.362 4.362 4.317 0.045 RESID 90 (S): CA 61.815 61.815 60.124 1.691 RESID 90 (S): H 8.037 8.037 7.884 0.153 RESID 91 (L): N 120.855 120.855 121.558 -0.703 RESID 91 (L): HA 4.148 4.148 4.209 -0.061 RESID 91 (L): CA 58.413 58.413 57.487 0.926 RESID 91 (L): CB 42.175 42.175 41.702 0.473 RESID 91 (L): H 8.445 8.445 7.321 1.124 RESID 92 (T): N 112.933 112.933 115.430 -2.497 RESID 92 (T): HA 3.904 3.904 3.860 0.044 RESID 92 (T): CA 67.390 67.390 67.222 0.168 RESID 92 (T): CB 69.367 69.367 68.551 0.816 RESID 92 (T): H 8.383 8.383 7.665 0.718 RESID 93 (E): N 120.387 120.387 120.577 -0.190 RESID 93 (E): CA 59.487 59.487 59.355 0.132 RESID 93 (E): CB 29.145 29.145 29.526 -0.381 RESID 93 (E): H 7.971 7.971 8.235 -0.264 RESID 94 (K): N 118.470 118.470 118.332 0.138 RESID 94 (K): HA 4.166 4.166 4.183 -0.017 RESID 94 (K): CA 59.046 59.046 58.689 0.357 RESID 94 (K): CB 32.347 32.347 32.597 -0.250 RESID 94 (K): H 7.804 7.804 7.971 -0.167 RESID 95 (L): N 118.397 118.397 122.062 -3.665 RESID 95 (L): HA 4.159 4.159 4.632 -0.473 RESID 95 (L): CA 57.877 57.877 57.183 0.694 RESID 95 (L): CB 41.949 41.949 42.117 -0.168 RESID 95 (L): H 8.256 8.256 7.874 0.382 RESID 96 (K): N 117.747 117.747 118.863 -1.116 RESID 96 (K): HA 3.940 3.940 3.966 -0.026 RESID 96 (K): CA 60.282 60.282 59.781 0.501 RESID 96 (K): CB 32.349 32.349 31.944 0.405 RESID 96 (K): H 8.105 8.105 8.741 -0.636 RESID 97 (K): N 116.451 116.451 119.806 -3.355 RESID 97 (K): HA 4.167 4.167 4.184 -0.017 RESID 97 (K): CA 58.543 58.543 57.589 0.954 RESID 97 (K): CB 32.151 32.151 32.144 0.007 RESID 97 (K): H 7.520 7.520 7.553 -0.033 RESID 98 (I): N 117.587 117.587 122.913 -5.326 RESID 98 (I): HA 3.930 3.930 3.793 0.137 RESID 98 (I): CA 64.299 64.299 63.866 0.433 RESID 98 (I): CB 37.749 37.749 37.953 -0.204 RESID 98 (I): H 7.782 7.782 8.466 -0.684 RESID 99 (V): N 116.989 116.989 120.521 -3.532 RESID 99 (V): HA 3.825 3.825 3.756 0.069 RESID 99 (V): CA 65.963 65.963 65.209 0.754 RESID 99 (V): CB 31.482 31.482 31.550 -0.068 RESID 99 (V): H 7.917 7.917 7.564 0.353 RESID 100 (E): N 116.782 116.782 118.769 -1.987 RESID 100 (E): HA 4.213 4.213 4.196 0.017 RESID 100 (E): CA 57.974 57.974 57.777 0.197 RESID 100 (E): CB 28.923 28.923 30.436 -1.513 RESID 100 (E): H 7.702 7.702 8.215 -0.513 RESID 101 (L): N 118.218 118.218 119.649 -1.431 RESID 101 (L): HA 4.155 4.155 4.392 -0.237 RESID 101 (L): CA 55.736 55.736 56.247 -0.511 RESID 101 (L): CB 43.039 43.039 44.419 -1.380 RESID 101 (L): H 7.751 7.751 7.733 0.018 RESID 102 (I): N 119.412 119.412 116.163 3.249 RESID 102 (I): HA 3.727 3.727 4.584 -0.857 RESID 102 (I): CA 61.809 61.809 58.940 2.869 RESID 102 (I): H 7.559 7.559 8.322 -0.763 RESID 103 (P): HA 4.587 4.587 4.324 0.263 RESID 103 (P): CA 64.289 64.289 64.232 0.057 RESID 103 (P): CB 31.886 31.886 31.851 0.035 RESID 104 (S): N 112.794 112.794 114.244 -1.450 RESID 104 (S): HA 4.571 4.571 4.293 0.278 RESID 104 (S): CA 59.286 59.286 60.911 -1.625 RESID 104 (S): CB 63.849 63.849 62.748 1.101 RESID 104 (S): H 8.100 8.100 8.503 -0.403 RESID 105 (T): N 114.655 114.655 112.520 2.135 RESID 105 (T): HA 4.318 4.318 4.479 -0.161 RESID 105 (T): CA 64.056 64.056 63.075 0.980 RESID 105 (T): CB 69.861 69.861 69.512 0.349 RESID 105 (T): H 8.186 8.186 7.636 0.550 RESID 106 (S): N 116.165 116.165 118.021 -1.856 RESID 106 (S): HA 4.344 4.344 4.114 0.230 RESID 106 (S): CA 60.864 60.864 61.082 -0.218 RESID 106 (S): CB 63.462 63.462 62.660 0.802 RESID 106 (S): H 8.200 8.200 8.146 0.054 RESID 107 (S): N 116.732 116.732 117.786 -1.054 RESID 107 (S): HA 4.413 4.413 4.219 0.194 RESID 107 (S): CA 60.051 60.051 60.986 -0.935 RESID 107 (S): CB 63.921 63.921 62.947 0.974 RESID 107 (S): H 8.114 8.114 8.030 0.084 RESID 108 (A): N 122.523 122.523 122.688 -0.165 RESID 108 (A): HA 4.434 4.434 4.315 0.119 RESID 108 (A): CA 53.482 53.482 53.675 -0.193 RESID 108 (A): CB 19.331 19.331 18.809 0.522 RESID 108 (A): H 8.022 8.022 8.105 -0.083 RESID 109 (V): N 117.146 117.146 121.104 -3.958 RESID 109 (V): HA 3.788 3.788 3.717 0.071 RESID 109 (V): CA 66.835 66.835 68.438 -1.603 RESID 109 (V): H 7.829 7.829 8.369 -0.540 RESID 110 (P): HA 4.480 4.480 4.295 0.185 RESID 110 (P): CA 65.445 65.445 64.976 0.469 RESID 110 (P): CB 31.379 31.379 31.218 0.161 RESID 111 (L): N 117.393 117.393 118.499 -1.106 RESID 111 (L): HA 4.213 4.213 4.200 0.013 RESID 111 (L): CA 57.782 57.782 56.825 0.957 RESID 111 (L): CB 42.448 42.448 42.548 -0.100 RESID 111 (L): H 7.538 7.538 7.431 0.107 RESID 112 (I): N 117.001 117.001 119.312 -2.311 RESID 112 (I): HA 4.001 4.001 3.579 0.422 RESID 112 (I): CA 64.626 64.626 62.983 1.643 RESID 112 (I): H 8.118 8.118 8.680 -0.562 RESID 113 (G): N 106.840 106.840 108.571 -1.731 RESID 113 (G): CA 47.772 47.772 47.090 0.682 RESID 113 (G): H 8.409 8.409 8.408 0.001 RESID 114 (K): N 120.736 120.736 121.602 -0.866 RESID 114 (K): HA 4.120 4.120 3.962 0.158 RESID 114 (K): CA 59.138 59.138 58.901 0.237 RESID 114 (K): H 7.847 7.847 7.231 0.616 RESID 115 (Y): N 117.055 117.055 117.595 -0.540 RESID 115 (Y): HA 4.272 4.272 4.658 -0.386 RESID 115 (Y): CA 60.430 60.430 58.546 1.884 RESID 115 (Y): H 7.891 7.891 7.733 0.158 RESID 116 (M): H 8.170 8.170 7.526 0.644 RESID 117 (L): N 117.768 117.768 118.443 -0.675 RESID 117 (L): HA 3.909 3.909 4.068 -0.159 RESID 117 (L): CA 58.594 58.594 57.620 0.974 RESID 117 (L): CB 41.336 41.336 40.668 0.668 RESID 117 (L): H 7.781 7.781 7.710 0.071 RESID 118 (F): N 118.204 118.204 119.592 -1.388 RESID 118 (F): HA 4.428 4.428 4.164 0.264 RESID 118 (F): CA 60.735 60.735 61.966 -1.231 RESID 118 (F): H 8.024 8.024 7.668 0.356 RESID 119 (T): N 114.941 114.941 114.689 0.252 RESID 119 (T): HA 3.972 3.972 4.010 -0.038 RESID 119 (T): CA 67.518 67.518 66.762 0.756 RESID 119 (T): CB 69.194 69.194 68.732 0.462 RESID 119 (T): H 8.171 8.171 7.961 0.210 RESID 120 (K): N 121.758 121.758 120.942 0.816 RESID 120 (K): HA 3.980 3.980 4.003 -0.023 RESID 120 (K): CA 60.810 60.810 59.481 1.329 RESID 120 (K): CB 32.515 32.515 32.334 0.181 RESID 120 (K): H 8.359 8.359 7.745 0.614 RESID 121 (E): N 117.504 117.504 117.072 0.432 RESID 121 (E): HA 4.214 4.214 4.258 -0.044 RESID 121 (E): CA 59.240 59.240 58.120 1.120 RESID 121 (E): CB 28.383 28.383 30.109 -1.726 RESID 121 (E): H 8.222 8.222 7.745 0.477 RESID 122 (F): N 121.586 121.586 119.941 1.645 RESID 122 (F): HA 4.294 4.294 4.492 -0.198 RESID 122 (F): CA 61.574 61.574 60.773 0.801 RESID 122 (F): CB 39.359 39.359 40.383 -1.024 RESID 122 (F): H 8.562 8.562 7.955 0.607 RESID 123 (V): N 121.558 121.558 120.510 1.048 RESID 123 (V): HA 3.516 3.516 3.761 -0.245 RESID 123 (V): CA 67.608 67.608 66.502 1.106 RESID 123 (V): CB 31.461 31.461 31.515 -0.054 RESID 123 (V): H 8.784 8.784 8.156 0.628 RESID 124 (E): N 118.314 118.314 118.526 -0.212 RESID 124 (E): HA 4.042 4.042 4.085 -0.043 RESID 124 (E): CA 60.207 60.207 59.219 0.988 RESID 124 (E): CB 28.425 28.425 29.066 -0.641 RESID 124 (E): H 8.564 8.564 8.078 0.486 RESID 125 (S): N 114.779 114.779 115.252 -0.473 RESID 125 (S): HA 4.265 4.265 4.079 0.186 RESID 125 (S): CA 62.342 62.342 61.846 0.496 RESID 125 (S): CB 63.162 63.162 62.802 0.360 RESID 125 (S): H 8.348 8.348 8.428 -0.080 RESID 126 (S): N 118.464 118.464 117.917 0.547 RESID 126 (S): HA 4.069 4.069 4.508 -0.439 RESID 126 (S): CA 62.846 62.846 61.870 0.976 RESID 126 (S): H 8.144 8.144 7.805 0.339 RESID 127 (I): N 124.705 124.705 116.975 7.730 RESID 127 (I): HA 3.681 3.681 4.282 -0.601 RESID 127 (I): CA 65.641 65.641 63.213 2.428 RESID 127 (I): CB 38.034 38.034 37.804 0.230 RESID 127 (I): H 8.280 8.280 7.542 0.738 RESID 128 (K): N 119.907 119.907 122.037 -2.130 RESID 128 (K): CA 59.885 59.885 59.080 0.805 RESID 128 (K): CB 32.248 32.248 32.744 -0.496 RESID 128 (K): H 7.741 7.741 7.501 0.240 RESID 129 (I): N 118.807 118.807 118.066 0.741 RESID 129 (I): HA 4.107 4.107 3.824 0.283 RESID 129 (I): CA 64.392 64.392 64.873 -0.480 RESID 129 (I): CB 38.050 38.050 38.225 -0.175 RESID 129 (I): H 8.215 8.215 8.532 -0.317 RESID 130 (T): N 117.328 117.328 112.840 4.488 RESID 130 (T): HA 3.921 3.921 3.920 0.001 RESID 130 (T): CA 68.210 68.210 64.837 3.373 RESID 130 (T): H 7.988 7.988 7.550 0.438 RESID 131 (E): N 118.968 118.968 121.594 -2.626 RESID 131 (E): HA 3.978 3.978 4.057 -0.079 RESID 131 (E): CA 59.600 59.600 58.647 0.953 RESID 131 (E): H 8.439 8.439 7.742 0.698 RESID 132 (E): N 118.712 118.712 118.655 0.057 RESID 132 (E): HA 4.226 4.226 4.238 -0.012 RESID 132 (E): CA 59.267 59.267 58.271 0.996 RESID 132 (E): CB 28.619 28.619 29.975 -1.356 RESID 132 (E): H 7.987 7.987 7.626 0.361 RESID 133 (V): N 120.060 120.060 120.505 -0.445 RESID 133 (V): HA 3.867 3.867 3.839 0.028 RESID 133 (V): CA 66.330 66.330 65.267 1.063 RESID 133 (V): CB 32.156 32.156 32.144 0.012 RESID 133 (V): H 8.341 8.341 7.752 0.589 RESID 134 (I): N 119.699 119.699 116.718 2.981 RESID 134 (I): HA 3.860 3.860 3.852 0.008 RESID 134 (I): CA 65.184 65.184 63.813 1.371 RESID 134 (I): CB 37.902 37.902 37.253 0.649 RESID 134 (I): H 8.331 8.331 7.430 0.901 RESID 135 (N): N 117.396 117.396 118.219 -0.823 RESID 135 (N): HA 4.675 4.675 4.445 0.230 RESID 135 (N): CA 55.505 55.505 56.153 -0.648 RESID 135 (N): CB 39.127 39.127 38.189 0.938 RESID 135 (N): H 8.318 8.318 7.939 0.380 RESID 136 (T): N 111.419 111.419 114.393 -2.974 RESID 136 (T): HA 4.308 4.308 4.310 -0.002 RESID 136 (T): CA 63.872 63.872 65.645 -1.773 RESID 136 (T): CB 69.779 69.779 68.682 1.097 RESID 136 (T): H 8.006 8.006 7.880 0.126 RESID 137 (H): N 118.612 118.612 122.116 -3.504 RESID 137 (H): HA 4.703 4.703 4.314 0.389 RESID 137 (H): CA 56.460 56.460 59.156 -2.696 RESID 137 (H): CB 28.712 28.712 29.764 -1.052 RESID 137 (H): H 8.013 8.013 7.617 0.396 RESID 138 (H): N 118.709 118.709 117.509 1.200 RESID 138 (H): HA 4.826 4.826 4.025 0.801 RESID 138 (H): CA 55.514 55.514 58.188 -2.674 RESID 138 (H): CB 29.246 29.246 30.492 -1.246 RESID 138 (H): H 8.169 8.169 8.358 -0.190 RESID 139 (R): N 123.025 123.025 119.540 3.485 RESID 139 (R): HA 4.566 4.566 3.965 0.601 RESID 139 (R): CA 56.394 56.394 58.172 -1.778 RESID 139 (R): CB 31.021 31.021 30.843 0.178 RESID 139 (R): H 8.419 8.419 7.742 0.677 N HA C CA CB H RESID 9 (A): -1.822 -0.012 ----- 0.475 -0.828 0.056 RESID 10 (M): 0.732 0.169 ----- -0.875 -0.938 0.147 RESID 11 (V): 2.938 0.086 ----- 0.664 0.555 0.112 RESID 12 (I): 0.371 -0.046 ----- 1.049 -0.832 -0.156 RESID 13 (D): 0.580 -0.285 ----- 1.796 -1.843 0.347 RESID 14 (H): -1.542 -0.011 ----- 0.039 -2.291 0.388 RESID 15 (I): 0.375 -0.122 ----- 1.249 0.785 0.298 RESID 16 (L): -3.890 0.046 ----- 0.207 ----- 0.433 RESID 17 (K): -0.314 0.030 ----- 0.979 0.558 0.112 RESID 18 (C): -0.493 0.047 ----- 0.769 -0.709 -0.225 RESID 19 (V): -0.812 -0.249 ----- 2.143 -0.012 1.074 RESID 20 (F): 0.544 0.036 ----- 1.166 -0.324 -0.026 RESID 21 (D): -1.559 -0.033 ----- 0.231 -0.735 0.776 RESID 22 (K): -1.373 0.231 ----- -0.449 0.139 0.293 RESID 23 (I): -0.992 0.225 ----- 0.169 ----- 0.953 RESID 24 (C): 2.557 -0.111 ----- 0.868 -1.016 0.408 RESID 25 (K): -2.010 ----- ----- -0.720 -0.140 0.474 RESID 26 (I): 6.007 -0.139 ----- 1.177 -0.118 0.289 RESID 27 (G): 0.095 ----- ----- 0.076 ----- 0.467 RESID 28 (T): 0.435 -0.400 ----- 0.637 0.104 0.700 RESID 29 (E): -2.606 ----- ----- -1.370 0.660 0.206 RESID 30 (S): 0.451 0.162 ----- -0.068 ----- 0.461 RESID 31 (V): 3.131 0.136 ----- -0.348 0.762 0.624 RESID 32 (E): 0.045 0.139 ----- -0.958 -0.945 0.835 RESID 33 (A): -0.165 0.129 ----- 0.235 0.529 0.575 RESID 34 (G): -1.027 ----- ----- 0.361 ----- 0.432 RESID 35 (R): -1.175 -0.132 ----- 1.786 0.726 0.281 RESID 36 (L): -2.617 0.070 ----- -0.294 0.208 -0.387 RESID 37 (I): -1.026 0.287 ----- 0.204 0.588 -0.176 RESID 38 (E): 1.319 0.313 ----- -1.294 -0.311 0.490 RESID 39 (L): 1.231 0.143 ----- 0.102 1.318 0.457 RESID 40 (S): 1.532 0.108 ----- -0.338 0.321 0.456 RESID 41 (Q): 1.934 0.191 ----- -1.182 -0.095 0.220 RESID 42 (E): 4.714 0.012 ----- 0.207 -2.079 -0.454 RESID 43 (G): -0.459 ----- ----- -0.434 ----- 0.321 RESID 44 (G): 1.788 ----- ----- 1.773 ----- 0.254 RESID 48 (G): ----- ----- ----- 1.456 ----- ----- RESID 49 (P): ----- -0.008 ----- 1.159 0.318 ----- RESID 50 (L): -1.516 0.003 ----- 0.036 0.232 0.307 RESID 51 (Y): -2.653 0.029 ----- 0.050 0.254 -0.053 RESID 52 (F): -1.448 0.656 ----- 0.323 0.222 0.094 RESID 53 (V): -1.006 0.244 ----- 0.616 0.318 0.480 RESID 54 (V): -3.866 -0.021 ----- -0.096 0.167 -0.205 RESID 55 (N): -2.189 0.076 ----- 0.085 0.874 -0.174 RESID 56 (V): -1.778 0.275 ----- 1.529 -0.819 0.440 RESID 57 (I): -0.628 0.073 ----- 0.983 0.300 0.072 RESID 58 (E): -2.482 0.062 ----- -1.503 ----- 0.482 RESID 59 (P): ----- 0.130 ----- 0.560 0.243 ----- RESID 60 (C): -2.508 0.136 ----- -0.713 -0.473 -0.057 RESID 61 (K): 1.193 0.307 ----- -0.833 0.467 0.349 RESID 62 (K): 0.748 ----- ----- -1.164 -0.087 -0.099 RESID 63 (F): 0.466 -0.171 ----- 0.986 -0.326 0.538 RESID 64 (S): -0.490 0.481 ----- 0.346 0.439 0.173 RESID 65 (E): 1.085 0.213 ----- -0.200 -0.453 0.062 RESID 66 (L): -0.806 0.154 ----- -0.072 0.483 0.189 RESID 67 (T): -3.659 -0.014 ----- -0.882 1.069 0.508 RESID 68 (G): -0.196 ----- ----- 0.905 ----- 0.540 RESID 69 (L): -0.967 -0.324 ----- 0.885 -0.228 0.207 RESID 70 (V): -3.024 0.086 ----- -1.846 -0.188 0.008 RESID 71 (F): 4.048 0.203 ----- -0.520 -0.442 -0.187 RESID 72 (Y): -0.374 0.084 ----- -0.901 -1.366 -0.143 RESID 73 (L): 2.570 -0.176 ----- 1.009 -2.409 0.222 RESID 74 (P): ----- 0.076 ----- 0.441 -0.467 ----- RESID 75 (T): -2.545 -0.004 ----- 0.671 ----- 0.125 RESID 76 (D): 2.267 0.353 ----- 0.230 -2.179 1.154 RESID 77 (S): -0.007 0.042 ----- 0.966 0.254 -0.414 RESID 78 (G): 3.930 ----- ----- 1.496 ----- 1.017 RESID 79 (E): -0.204 0.242 ----- -1.725 -0.700 -0.236 RESID 80 (K): 1.045 0.040 ----- -0.277 0.914 -0.250 RESID 81 (M): 1.189 0.029 ----- -1.239 0.342 0.604 RESID 82 (T): 0.999 0.153 ----- -1.107 0.494 -0.202 RESID 83 (E): 2.860 0.010 ----- 0.031 -0.769 0.328 RESID 84 (S): 1.262 -0.313 ----- 0.968 ----- 0.101 RESID 85 (K): -0.904 -0.074 ----- 0.776 -0.264 0.212 RESID 86 (S): -0.290 0.132 ----- 0.657 0.241 0.353 RESID 87 (V): 1.527 0.565 ----- 0.260 -0.160 0.363 RESID 88 (L): -0.125 0.157 ----- 0.630 0.603 0.471 RESID 89 (K): 0.810 0.067 ----- 0.187 -0.244 0.438 RESID 90 (S): 1.910 0.045 ----- 1.691 ----- 0.153 RESID 91 (L): -0.703 -0.061 ----- 0.926 0.473 1.124 RESID 92 (T): -2.497 0.044 ----- 0.168 0.816 0.718 RESID 93 (E): -0.190 ----- ----- 0.132 -0.381 -0.264 RESID 94 (K): 0.138 -0.017 ----- 0.357 -0.250 -0.167 RESID 95 (L): -3.665 -0.473 ----- 0.694 -0.168 0.382 RESID 96 (K): -1.116 -0.026 ----- 0.501 0.405 -0.636 RESID 97 (K): -3.355 -0.017 ----- 0.954 0.007 -0.033 RESID 98 (I): -5.326 0.137 ----- 0.433 -0.204 -0.684 RESID 99 (V): -3.532 0.069 ----- 0.754 -0.068 0.353 RESID 100 (E): -1.987 0.017 ----- 0.197 -1.513 -0.513 RESID 101 (L): -1.431 -0.237 ----- -0.511 -1.380 0.018 RESID 102 (I): 3.249 -0.857 ----- 2.869 ----- -0.763 RESID 103 (P): ----- 0.263 ----- 0.057 0.035 ----- RESID 104 (S): -1.450 0.278 ----- -1.625 1.101 -0.403 RESID 105 (T): 2.135 -0.161 ----- 0.980 0.349 0.550 RESID 106 (S): -1.856 0.230 ----- -0.218 0.802 0.054 RESID 107 (S): -1.054 0.194 ----- -0.935 0.974 0.084 RESID 108 (A): -0.165 0.119 ----- -0.193 0.522 -0.083 RESID 109 (V): -3.958 0.071 ----- -1.603 ----- -0.540 RESID 110 (P): ----- 0.185 ----- 0.469 0.161 ----- RESID 111 (L): -1.106 0.013 ----- 0.957 -0.100 0.107 RESID 112 (I): -2.311 0.422 ----- 1.643 ----- -0.562 RESID 113 (G): -1.731 ----- ----- 0.682 ----- 0.001 RESID 114 (K): -0.866 0.158 ----- 0.237 ----- 0.616 RESID 115 (Y): -0.540 -0.386 ----- 1.884 ----- 0.158 RESID 116 (M): ----- ----- ----- ----- ----- 0.644 RESID 117 (L): -0.675 -0.159 ----- 0.974 0.668 0.071 RESID 118 (F): -1.388 0.264 ----- -1.231 ----- 0.356 RESID 119 (T): 0.252 -0.038 ----- 0.756 0.462 0.210 RESID 120 (K): 0.816 -0.023 ----- 1.329 0.181 0.614 RESID 121 (E): 0.432 -0.044 ----- 1.120 -1.726 0.477 RESID 122 (F): 1.645 -0.198 ----- 0.801 -1.024 0.607 RESID 123 (V): 1.048 -0.245 ----- 1.106 -0.054 0.628 RESID 124 (E): -0.212 -0.043 ----- 0.988 -0.641 0.486 RESID 125 (S): -0.473 0.186 ----- 0.496 0.360 -0.080 RESID 126 (S): 0.547 -0.439 ----- 0.976 ----- 0.339 RESID 127 (I): 7.730 -0.601 ----- 2.428 0.230 0.738 RESID 128 (K): -2.130 ----- ----- 0.805 -0.496 0.240 RESID 129 (I): 0.741 0.283 ----- -0.480 -0.175 -0.317 RESID 130 (T): 4.488 0.001 ----- 3.373 ----- 0.438 RESID 131 (E): -2.626 -0.079 ----- 0.953 ----- 0.698 RESID 132 (E): 0.057 -0.012 ----- 0.996 -1.356 0.361 RESID 133 (V): -0.445 0.028 ----- 1.063 0.012 0.589 RESID 134 (I): 2.981 0.008 ----- 1.371 0.649 0.901 RESID 135 (N): -0.823 0.230 ----- -0.648 0.938 0.380 RESID 136 (T): -2.974 -0.002 ----- -1.773 1.097 0.126 RESID 137 (H): -3.504 0.389 ----- -2.696 -1.052 0.396 RESID 138 (H): 1.200 0.801 ----- -2.674 -1.246 -0.190 RESID 139 (R): 3.485 0.601 ----- -1.778 0.178 0.677 DATA CS_STAT_INFO N RMS: 2.161 ppm Count: 121 Average Difference: 0.182 +/- 2.162 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 131 Average Difference: -0.052 +/- 0.241 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: 1.079 ppm Count: 128 Average Difference: -0.276 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 104 Average Difference: 0.116 +/- 0.799 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 123 Average Difference: -0.236 +/- 0.389 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.185 0.553 RESID 8 (H): CA 55.776 55.776 56.116 -0.340 RESID 8 (H): CB 29.344 29.344 28.400 0.944 RESID 8 (H): H 8.686 8.686 8.595 0.091 RESID 9 (A): N 124.079 124.079 124.570 -0.491 RESID 9 (A): HA 4.387 4.387 4.309 0.078 RESID 9 (A): CA 53.287 53.287 52.910 0.377 RESID 9 (A): CB 19.175 19.175 20.170 -0.995 RESID 9 (A): H 8.457 8.457 8.463 -0.006 RESID 10 (M): N 120.430 120.430 119.646 0.784 RESID 10 (M): HA 4.390 4.390 4.404 -0.014 RESID 10 (M): CA 57.753 57.753 58.165 -0.412 RESID 10 (M): CB 32.355 32.355 32.717 -0.362 RESID 10 (M): H 8.545 8.545 8.516 0.029 RESID 11 (V): N 119.159 119.159 117.204 1.955 RESID 11 (V): HA 4.016 4.016 4.084 -0.068 RESID 11 (V): CA 65.271 65.271 64.610 0.661 RESID 11 (V): CB 31.611 31.611 31.283 0.328 RESID 11 (V): H 8.339 8.339 7.952 0.387 RESID 12 (I): N 119.461 119.461 119.413 0.048 RESID 12 (I): HA 3.953 3.953 4.038 -0.085 RESID 12 (I): CA 64.334 64.334 63.635 0.700 RESID 12 (I): CB 37.496 37.496 38.252 -0.756 RESID 12 (I): H 7.705 7.705 7.903 -0.198 RESID 13 (D): N 119.460 119.460 118.993 0.467 RESID 13 (D): HA 4.384 4.384 4.640 -0.256 RESID 13 (D): CA 57.524 57.524 55.696 1.828 RESID 13 (D): CB 39.412 39.412 41.151 -1.739 RESID 13 (D): H 8.172 8.172 7.767 0.405 RESID 14 (H): N 116.421 116.421 118.528 -2.107 RESID 14 (H): HA 4.540 4.540 4.495 0.045 RESID 14 (H): CA 58.748 58.748 59.150 -0.402 RESID 14 (H): CB 28.652 28.652 30.483 -1.831 RESID 14 (H): H 8.138 8.138 7.738 0.400 RESID 15 (I): N 119.970 119.970 119.345 0.625 RESID 15 (I): HA 3.808 3.808 3.875 -0.067 RESID 15 (I): CA 65.404 65.404 64.023 1.381 RESID 15 (I): CB 37.787 37.787 36.823 0.964 RESID 15 (I): H 8.224 8.224 7.665 0.559 RESID 16 (L): N 118.635 118.635 122.108 -3.473 RESID 16 (L): HA 3.992 3.992 3.026 0.966 RESID 16 (L): CA 58.786 58.786 58.200 0.586 RESID 16 (L): H 8.480 8.480 7.928 0.552 RESID 17 (K): N 118.257 118.257 117.884 0.373 RESID 17 (K): HA 4.094 4.094 3.988 0.106 RESID 17 (K): CA 59.882 59.882 59.171 0.711 RESID 17 (K): CB 32.216 32.216 31.926 0.290 RESID 17 (K): H 8.098 8.098 7.947 0.151 RESID 18 (C): N 117.220 117.220 117.776 -0.556 RESID 18 (C): HA 4.329 4.329 4.284 0.045 RESID 18 (C): CA 63.218 63.218 62.710 0.508 RESID 18 (C): CB 26.822 26.822 27.666 -0.844 RESID 18 (C): H 7.899 7.899 8.017 -0.118 RESID 19 (V): N 118.929 118.929 120.188 -1.259 RESID 19 (V): HA 3.725 3.725 3.990 -0.265 RESID 19 (V): CA 67.080 67.080 65.385 1.695 RESID 19 (V): CB 32.057 32.057 32.215 -0.158 RESID 19 (V): H 8.352 8.352 7.403 0.949 RESID 20 (F): N 120.244 120.244 119.620 0.624 RESID 20 (F): HA 4.274 4.274 4.296 -0.022 RESID 20 (F): CA 61.626 61.626 59.412 2.214 RESID 20 (F): CB 39.080 39.080 39.138 -0.058 RESID 20 (F): H 8.791 8.791 8.908 -0.117 RESID 21 (D): N 118.761 118.761 120.530 -1.769 RESID 21 (D): HA 4.363 4.363 4.393 -0.030 RESID 21 (D): CA 57.517 57.517 57.475 0.042 RESID 21 (D): CB 40.068 40.068 40.923 -0.855 RESID 21 (D): H 8.705 8.705 7.951 0.754 RESID 22 (K): N 118.200 118.200 119.488 -1.288 RESID 22 (K): HA 4.194 4.194 4.105 0.089 RESID 22 (K): CA 58.593 58.593 58.939 -0.346 RESID 22 (K): CB 32.299 32.299 32.479 -0.180 RESID 22 (K): H 7.810 7.810 7.544 0.266 RESID 23 (I): N 118.534 118.534 120.446 -1.912 RESID 23 (I): HA 3.781 3.781 3.598 0.183 RESID 23 (I): CA 65.096 65.096 65.140 -0.044 RESID 23 (I): H 8.351 8.351 7.621 0.730 RESID 24 (C): N 117.155 117.155 115.688 1.467 RESID 24 (C): HA 4.049 4.049 4.153 -0.104 RESID 24 (C): CA 63.499 63.499 62.844 0.655 RESID 24 (C): CB 26.626 26.626 27.833 -1.207 RESID 24 (C): H 8.203 8.203 7.804 0.399 RESID 25 (K): N 119.995 119.995 120.815 -0.820 RESID 25 (K): CA 58.762 58.762 59.241 -0.479 RESID 25 (K): CB 32.385 32.385 32.194 0.191 RESID 25 (K): H 7.760 7.760 7.179 0.581 RESID 26 (I): N 119.168 119.168 117.165 2.003 RESID 26 (I): HA 3.974 3.974 4.300 -0.326 RESID 26 (I): CA 64.106 64.106 61.967 2.139 RESID 26 (I): CB 37.556 37.556 37.928 -0.372 RESID 26 (I): H 8.055 8.055 7.980 0.075 RESID 27 (G): N 108.257 108.257 106.871 1.386 RESID 27 (G): CA 46.989 46.989 47.432 -0.443 RESID 27 (G): H 8.568 8.568 8.107 0.461 RESID 28 (T): N 112.727 112.727 113.743 -1.016 RESID 28 (T): HA 3.912 3.912 4.279 -0.367 RESID 28 (T): CA 64.717 64.717 64.460 0.257 RESID 28 (T): CB 69.375 69.375 68.686 0.689 RESID 28 (T): H 8.059 8.059 7.465 0.594 RESID 29 (E): N 120.068 120.068 123.059 -2.991 RESID 29 (E): CA 57.604 57.604 58.720 -1.116 RESID 29 (E): CB 29.093 29.093 28.963 0.130 RESID 29 (E): H 8.113 8.113 7.706 0.407 RESID 30 (S): N 114.882 114.882 114.873 0.009 RESID 30 (S): HA 4.374 4.374 4.221 0.153 RESID 30 (S): CA 60.353 60.353 61.343 -0.990 RESID 30 (S): H 8.060 8.060 7.700 0.360 RESID 31 (V): N 122.098 122.098 121.781 0.317 RESID 31 (V): HA 4.017 4.017 3.884 0.133 RESID 31 (V): CA 64.627 64.627 65.713 -1.086 RESID 31 (V): CB 31.985 31.985 31.535 0.450 RESID 31 (V): H 8.127 8.127 7.416 0.711 RESID 32 (E): N 120.280 120.280 120.024 0.256 RESID 32 (E): HA 4.318 4.318 4.164 0.154 RESID 32 (E): CA 57.887 57.887 59.344 -1.457 RESID 32 (E): CB 28.653 28.653 29.481 -0.828 RESID 32 (E): H 8.243 8.243 7.375 0.868 RESID 33 (A): N 121.715 121.715 121.619 0.096 RESID 33 (A): HA 4.189 4.189 4.014 0.175 RESID 33 (A): CA 54.724 54.724 54.575 0.149 RESID 33 (A): CB 18.728 18.728 18.279 0.449 RESID 33 (A): H 8.218 8.218 7.537 0.681 RESID 34 (G): N 104.656 104.656 105.688 -1.032 RESID 34 (G): CA 47.074 47.074 46.748 0.326 RESID 34 (G): H 8.308 8.308 7.907 0.402 RESID 35 (R): N 119.958 119.958 120.897 -0.939 RESID 35 (R): HA 4.276 4.276 4.437 -0.161 RESID 35 (R): CA 58.025 58.025 56.499 1.526 RESID 35 (R): CB 30.289 30.289 29.489 0.800 RESID 35 (R): H 7.975 7.975 7.658 0.317 RESID 36 (L): N 118.931 118.931 121.454 -2.523 RESID 36 (L): HA 4.224 4.224 4.218 0.006 RESID 36 (L): CA 57.803 57.803 57.489 0.314 RESID 36 (L): CB 42.193 42.193 41.440 0.753 RESID 36 (L): H 7.958 7.958 8.358 -0.400 RESID 37 (I): N 118.087 118.087 119.792 -1.705 RESID 37 (I): HA 3.931 3.931 3.764 0.167 RESID 37 (I): CA 63.859 63.859 63.806 0.053 RESID 37 (I): CB 38.039 38.039 37.640 0.399 RESID 37 (I): H 7.904 7.904 8.164 -0.260 RESID 38 (E): N 120.989 120.989 119.860 1.129 RESID 38 (E): HA 4.231 4.231 3.944 0.287 RESID 38 (E): CA 58.445 58.445 59.783 -1.338 RESID 38 (E): CB 29.011 29.011 29.295 -0.284 RESID 38 (E): H 8.041 8.041 7.591 0.450 RESID 39 (L): N 120.111 120.111 119.098 1.013 RESID 39 (L): HA 4.271 4.271 4.098 0.173 RESID 39 (L): CA 57.411 57.411 57.495 -0.083 RESID 39 (L): CB 42.295 42.295 41.395 0.900 RESID 39 (L): H 8.173 8.173 7.726 0.447 RESID 40 (S): N 113.806 113.806 112.336 1.470 RESID 40 (S): HA 4.312 4.312 4.197 0.115 RESID 40 (S): CA 60.406 60.406 60.776 -0.370 RESID 40 (S): CB 63.646 63.646 63.188 0.458 RESID 40 (S): H 8.031 8.031 7.557 0.474 RESID 41 (Q): N 120.139 120.139 118.125 2.014 RESID 41 (Q): HA 4.396 4.396 4.175 0.221 RESID 41 (Q): CA 56.601 56.601 57.969 -1.368 RESID 41 (Q): CB 29.385 29.385 29.718 -0.333 RESID 41 (Q): H 7.956 7.956 7.779 0.177 RESID 42 (E): N 119.728 119.728 116.100 3.628 RESID 42 (E): HA 4.373 4.373 4.323 0.050 RESID 42 (E): CA 57.089 57.089 56.813 0.276 RESID 42 (E): CB 29.355 29.355 30.904 -1.549 RESID 42 (E): H 8.114 8.114 8.545 -0.431 RESID 43 (G): N 108.655 108.655 109.210 -0.555 RESID 43 (G): CA 45.623 45.623 46.003 -0.380 RESID 43 (G): H 8.325 8.325 8.118 0.207 RESID 44 (G): N 107.872 107.872 106.222 1.650 RESID 44 (G): CA 45.487 45.487 43.639 1.848 RESID 44 (G): H 8.105 8.105 7.847 0.258 RESID 48 (G): CA 45.395 45.395 43.625 1.770 RESID 49 (P): HA 4.469 4.469 4.505 -0.036 RESID 49 (P): CA 65.430 65.430 64.546 0.884 RESID 49 (P): CB 32.321 32.321 31.945 0.376 RESID 50 (L): N 116.864 116.864 118.060 -1.196 RESID 50 (L): HA 4.202 4.202 4.404 -0.202 RESID 50 (L): CA 57.549 57.549 55.813 1.736 RESID 50 (L): CB 41.699 41.699 40.213 1.486 RESID 50 (L): H 8.336 8.336 8.168 0.168 RESID 51 (Y): N 118.433 118.433 121.567 -3.134 RESID 51 (Y): HA 4.165 4.165 4.115 0.050 RESID 51 (Y): CA 61.034 61.034 61.720 -0.686 RESID 51 (Y): CB 38.484 38.484 38.311 0.173 RESID 51 (Y): H 7.765 7.765 7.720 0.045 RESID 52 (F): N 117.945 117.945 119.812 -1.867 RESID 52 (F): HA 4.260 4.260 3.778 0.482 RESID 52 (F): CA 61.251 61.251 61.656 -0.405 RESID 52 (F): CB 39.319 39.319 39.209 0.110 RESID 52 (F): H 7.873 7.873 7.923 -0.050 RESID 53 (V): N 117.468 117.468 118.910 -1.442 RESID 53 (V): HA 3.652 3.652 3.359 0.293 RESID 53 (V): CA 66.298 66.298 66.408 -0.110 RESID 53 (V): CB 31.810 31.810 31.808 0.002 RESID 53 (V): H 7.864 7.864 7.586 0.278 RESID 54 (V): N 116.929 116.929 120.600 -3.671 RESID 54 (V): HA 3.702 3.702 3.576 0.126 RESID 54 (V): CA 66.067 66.067 66.612 -0.545 RESID 54 (V): CB 31.801 31.801 31.573 0.228 RESID 54 (V): H 7.958 7.958 8.250 -0.292 RESID 55 (N): N 115.543 115.543 115.629 -0.086 RESID 55 (N): HA 4.630 4.630 4.605 0.025 RESID 55 (N): CA 55.460 55.460 55.150 0.310 RESID 55 (N): CB 39.929 39.929 39.164 0.765 RESID 55 (N): H 7.823 7.823 7.927 -0.104 RESID 56 (V): N 116.125 116.125 117.981 -1.856 RESID 56 (V): HA 4.097 4.097 3.559 0.538 RESID 56 (V): CA 64.139 64.139 64.808 -0.669 RESID 56 (V): CB 32.003 32.003 32.194 -0.191 RESID 56 (V): H 7.664 7.664 7.494 0.170 RESID 57 (I): N 116.872 116.872 118.418 -1.546 RESID 57 (I): HA 4.009 4.009 3.788 0.221 RESID 57 (I): CA 63.550 63.550 62.377 1.173 RESID 57 (I): CB 37.763 37.763 36.562 1.201 RESID 57 (I): H 7.587 7.587 8.152 -0.565 RESID 58 (E): N 118.190 118.190 120.620 -2.430 RESID 58 (E): HA 4.199 4.199 4.073 0.126 RESID 58 (E): CA 60.305 60.305 61.764 -1.459 RESID 58 (E): H 8.114 8.114 7.654 0.460 RESID 59 (P): HA 4.509 4.509 4.301 0.208 RESID 59 (P): CA 65.562 65.562 65.004 0.558 RESID 59 (P): CB 31.466 31.466 31.200 0.266 RESID 60 (C): N 115.035 115.035 118.221 -3.186 RESID 60 (C): HA 4.268 4.268 4.067 0.201 RESID 60 (C): CA 62.113 62.113 63.502 -1.389 RESID 60 (C): CB 26.990 26.990 27.602 -0.612 RESID 60 (C): H 7.913 7.913 7.525 0.388 RESID 61 (K): N 121.184 121.184 120.109 1.075 RESID 61 (K): HA 4.272 4.272 3.948 0.324 RESID 61 (K): CA 59.089 59.089 59.840 -0.751 RESID 61 (K): CB 32.428 32.428 32.132 0.296 RESID 61 (K): H 8.197 8.197 8.067 0.130 RESID 62 (K): N 118.253 118.253 118.482 -0.229 RESID 62 (K): CA 57.844 57.844 58.917 -1.073 RESID 62 (K): CB 32.090 32.090 32.397 -0.307 RESID 62 (K): H 7.982 7.982 8.096 -0.114 RESID 63 (F): N 118.763 118.763 117.493 1.270 RESID 63 (F): HA 4.255 4.255 4.402 -0.147 RESID 63 (F): CA 60.534 60.534 59.684 0.849 RESID 63 (F): CB 39.150 39.150 39.250 -0.100 RESID 63 (F): H 8.155 8.155 7.468 0.687 RESID 64 (S): N 114.881 114.881 116.825 -1.944 RESID 64 (S): HA 4.268 4.268 3.781 0.487 RESID 64 (S): CA 61.588 61.588 61.625 -0.037 RESID 64 (S): CB 63.175 63.175 62.899 0.276 RESID 64 (S): H 8.218 8.218 7.929 0.289 RESID 65 (E): N 120.937 120.937 118.801 2.136 RESID 65 (E): HA 4.284 4.284 4.170 0.114 RESID 65 (E): CA 58.211 58.211 58.553 -0.342 RESID 65 (E): CB 28.962 28.962 29.791 -0.829 RESID 65 (E): H 8.067 8.067 7.725 0.342 RESID 66 (L): N 118.904 118.904 120.499 -1.595 RESID 66 (L): HA 4.263 4.263 4.071 0.192 RESID 66 (L): CA 57.222 57.222 57.197 0.025 RESID 66 (L): CB 42.325 42.325 41.615 0.710 RESID 66 (L): H 8.003 8.003 7.219 0.784 RESID 67 (T): N 108.190 108.190 112.015 -3.825 RESID 67 (T): HA 4.043 4.043 4.011 0.032 RESID 67 (T): CA 64.579 64.579 65.680 -1.100 RESID 67 (T): CB 69.410 69.410 68.036 1.374 RESID 67 (T): H 7.783 7.783 7.445 0.338 RESID 68 (G): N 108.141 108.141 107.678 0.463 RESID 68 (G): CA 46.244 46.244 45.409 0.835 RESID 68 (G): H 7.964 7.964 7.547 0.417 RESID 69 (L): N 120.124 120.124 121.277 -1.153 RESID 69 (L): HA 4.352 4.352 4.626 -0.274 RESID 69 (L): CA 56.486 56.486 55.862 0.624 RESID 69 (L): CB 42.374 42.374 42.597 -0.223 RESID 69 (L): H 7.749 7.749 7.527 0.222 RESID 70 (V): N 115.546 115.546 117.822 -2.276 RESID 70 (V): HA 3.935 3.935 3.853 0.082 RESID 70 (V): CA 63.630 63.630 65.022 -1.392 RESID 70 (V): CB 32.264 32.264 32.045 0.219 RESID 70 (V): H 7.607 7.607 7.545 0.062 RESID 71 (F): N 119.035 119.035 116.645 2.390 RESID 71 (F): HA 4.558 4.558 4.476 0.082 RESID 71 (F): CA 58.547 58.547 59.203 -0.656 RESID 71 (F): CB 39.300 39.300 39.421 -0.121 RESID 71 (F): H 7.618 7.618 7.957 -0.339 RESID 72 (Y): N 118.365 118.365 118.663 -0.298 RESID 72 (Y): HA 4.579 4.579 4.637 -0.058 RESID 72 (Y): CA 58.097 58.097 59.146 -1.049 RESID 72 (Y): CB 39.244 39.244 41.055 -1.811 RESID 72 (Y): H 7.740 7.740 7.599 0.141 RESID 73 (L): N 121.184 121.184 122.867 -1.683 RESID 73 (L): HA 4.575 4.575 4.684 -0.109 RESID 73 (L): CA 53.549 53.549 51.281 2.268 RESID 73 (L): CB 42.081 42.081 42.335 -0.254 RESID 73 (L): H 7.713 7.713 8.046 -0.333 RESID 74 (P): HA 4.638 4.638 4.584 0.054 RESID 74 (P): CA 63.204 63.204 62.779 0.425 RESID 74 (P): CB 31.681 31.681 32.468 -0.787 RESID 75 (T): N 113.231 113.231 115.984 -2.753 RESID 75 (T): HA 4.339 4.339 4.482 -0.143 RESID 75 (T): CA 62.684 62.684 62.983 -0.299 RESID 75 (T): H 8.217 8.217 8.181 0.036 RESID 76 (D): N 120.892 120.892 116.822 4.070 RESID 76 (D): HA 4.790 4.790 4.616 0.174 RESID 76 (D): CA 54.239 54.239 53.724 0.515 RESID 76 (D): CB 40.315 40.315 42.209 -1.894 RESID 76 (D): H 8.406 8.406 7.398 1.008 RESID 77 (S): N 115.861 115.861 113.640 2.221 RESID 77 (S): HA 4.345 4.345 4.205 0.140 RESID 77 (S): CA 60.528 60.528 59.843 0.685 RESID 77 (S): CB 63.812 63.812 63.871 -0.059 RESID 77 (S): H 8.238 8.238 8.375 -0.137 RESID 78 (G): N 110.440 110.440 107.276 3.164 RESID 78 (G): CA 46.653 46.653 45.024 1.629 RESID 78 (G): H 8.570 8.570 7.739 0.831 RESID 79 (E): N 121.242 121.242 121.602 -0.360 RESID 79 (E): HA 4.320 4.320 4.055 0.265 RESID 79 (E): CA 58.018 58.018 59.343 -1.325 RESID 79 (E): CB 29.082 29.082 29.793 -0.711 RESID 79 (E): H 8.237 8.237 8.536 -0.299 RESID 80 (K): N 119.708 119.708 118.010 1.698 RESID 80 (K): HA 4.319 4.319 4.258 0.061 RESID 80 (K): CA 57.881 57.881 58.039 -0.158 RESID 80 (K): CB 32.746 32.746 31.894 0.852 RESID 80 (K): H 8.252 8.252 8.524 -0.272 RESID 81 (M): N 119.849 119.849 118.538 1.311 RESID 81 (M): HA 4.367 4.367 4.394 -0.027 RESID 81 (M): CA 57.845 57.845 59.102 -1.256 RESID 81 (M): CB 32.658 32.658 32.372 0.286 RESID 81 (M): H 8.419 8.419 7.732 0.687 RESID 82 (T): N 114.947 114.947 114.064 0.883 RESID 82 (T): HA 4.132 4.132 3.951 0.181 RESID 82 (T): CA 65.377 65.377 66.694 -1.317 RESID 82 (T): CB 69.035 69.035 68.330 0.705 RESID 82 (T): H 8.115 8.115 8.152 -0.037 RESID 83 (E): N 121.416 121.416 118.869 2.547 RESID 83 (E): HA 4.373 4.373 4.296 0.077 RESID 83 (E): CA 58.064 58.064 58.680 -0.616 RESID 83 (E): CB 28.942 28.942 29.662 -0.720 RESID 83 (E): H 8.336 8.336 7.842 0.494 RESID 84 (S): N 115.783 115.783 114.569 1.214 RESID 84 (S): HA 4.278 4.278 4.459 -0.181 RESID 84 (S): CA 61.685 61.685 61.168 0.517 RESID 84 (S): H 8.191 8.191 7.546 0.645 RESID 85 (K): N 121.318 121.318 121.312 0.006 RESID 85 (K): HA 4.085 4.085 4.155 -0.070 RESID 85 (K): CA 59.788 59.788 58.941 0.847 RESID 85 (K): CB 32.430 32.430 32.728 -0.298 RESID 85 (K): H 8.113 8.113 8.352 -0.239 RESID 86 (S): N 115.042 115.042 115.520 -0.478 RESID 86 (S): HA 4.389 4.389 4.196 0.193 RESID 86 (S): CA 61.437 61.437 61.356 0.081 RESID 86 (S): CB 63.116 63.116 62.827 0.289 RESID 86 (S): H 8.066 8.066 7.595 0.471 RESID 87 (V): N 122.920 122.920 120.714 2.206 RESID 87 (V): HA 4.380 4.380 3.764 0.616 RESID 87 (V): CA 66.123 66.123 65.688 0.436 RESID 87 (V): CB 31.379 31.379 31.582 -0.203 RESID 87 (V): H 8.103 8.103 7.579 0.524 RESID 88 (L): N 119.501 119.501 118.783 0.718 RESID 88 (L): HA 4.122 4.122 4.099 0.023 RESID 88 (L): CA 57.906 57.906 57.147 0.759 RESID 88 (L): CB 41.944 41.944 41.662 0.282 RESID 88 (L): H 8.146 8.146 7.593 0.553 RESID 89 (K): N 120.285 120.285 119.640 0.645 RESID 89 (K): HA 4.095 4.095 4.083 0.012 RESID 89 (K): CA 59.887 59.887 58.367 1.520 RESID 89 (K): CB 32.226 32.226 32.152 0.074 RESID 89 (K): H 8.245 8.245 7.663 0.582 RESID 90 (S): N 115.131 115.131 114.741 0.390 RESID 90 (S): HA 4.362 4.362 4.324 0.038 RESID 90 (S): CA 61.815 61.815 60.583 1.232 RESID 90 (S): H 8.037 8.037 8.057 -0.020 RESID 91 (L): N 120.855 120.855 122.093 -1.238 RESID 91 (L): HA 4.148 4.148 4.197 -0.049 RESID 91 (L): CA 58.413 58.413 57.522 0.891 RESID 91 (L): CB 42.175 42.175 41.628 0.547 RESID 91 (L): H 8.445 8.445 7.231 1.214 RESID 92 (T): N 112.933 112.933 115.232 -2.299 RESID 92 (T): HA 3.904 3.904 3.899 0.005 RESID 92 (T): CA 67.390 67.390 66.483 0.907 RESID 92 (T): CB 69.367 69.367 68.069 1.298 RESID 92 (T): H 8.383 8.383 7.607 0.776 RESID 93 (E): N 120.387 120.387 120.279 0.108 RESID 93 (E): CA 59.487 59.487 59.724 -0.237 RESID 93 (E): CB 29.145 29.145 29.392 -0.247 RESID 93 (E): H 7.971 7.971 8.158 -0.187 RESID 94 (K): N 118.470 118.470 117.271 1.199 RESID 94 (K): HA 4.166 4.166 4.170 -0.004 RESID 94 (K): CA 59.046 59.046 57.943 1.103 RESID 94 (K): CB 32.347 32.347 32.594 -0.247 RESID 94 (K): H 7.804 7.804 7.892 -0.088 RESID 95 (L): N 118.397 118.397 119.391 -0.994 RESID 95 (L): HA 4.159 4.159 4.310 -0.151 RESID 95 (L): CA 57.877 57.877 57.011 0.866 RESID 95 (L): CB 41.949 41.949 42.396 -0.447 RESID 95 (L): H 8.256 8.256 7.634 0.622 RESID 96 (K): N 117.747 117.747 119.218 -1.471 RESID 96 (K): HA 3.940 3.940 4.031 -0.091 RESID 96 (K): CA 60.282 60.282 59.708 0.574 RESID 96 (K): CB 32.349 32.349 32.162 0.187 RESID 96 (K): H 8.105 8.105 8.710 -0.605 RESID 97 (K): N 116.451 116.451 119.607 -3.156 RESID 97 (K): HA 4.167 4.167 4.194 -0.027 RESID 97 (K): CA 58.543 58.543 57.483 1.060 RESID 97 (K): CB 32.151 32.151 32.136 0.015 RESID 97 (K): H 7.520 7.520 7.539 -0.019 RESID 98 (I): N 117.587 117.587 122.416 -4.829 RESID 98 (I): HA 3.930 3.930 3.828 0.102 RESID 98 (I): CA 64.299 64.299 63.884 0.415 RESID 98 (I): CB 37.749 37.749 38.018 -0.269 RESID 98 (I): H 7.782 7.782 7.683 0.099 RESID 99 (V): N 116.989 116.989 120.396 -3.407 RESID 99 (V): HA 3.825 3.825 3.682 0.143 RESID 99 (V): CA 65.963 65.963 65.780 0.183 RESID 99 (V): CB 31.482 31.482 31.978 -0.496 RESID 99 (V): H 7.917 7.917 7.574 0.343 RESID 100 (E): N 116.782 116.782 118.659 -1.877 RESID 100 (E): HA 4.213 4.213 4.185 0.028 RESID 100 (E): CA 57.974 57.974 58.130 -0.156 RESID 100 (E): CB 28.923 28.923 30.524 -1.601 RESID 100 (E): H 7.702 7.702 8.191 -0.489 RESID 101 (L): N 118.218 118.218 119.580 -1.362 RESID 101 (L): HA 4.155 4.155 4.349 -0.194 RESID 101 (L): CA 55.736 55.736 56.595 -0.859 RESID 101 (L): CB 43.039 43.039 44.194 -1.155 RESID 101 (L): H 7.751 7.751 7.714 0.037 RESID 102 (I): N 119.412 119.412 117.336 2.076 RESID 102 (I): HA 3.727 3.727 4.485 -0.758 RESID 102 (I): CA 61.809 61.809 58.974 2.835 RESID 102 (I): H 7.559 7.559 8.273 -0.714 RESID 103 (P): HA 4.587 4.587 4.391 0.196 RESID 103 (P): CA 64.289 64.289 64.450 -0.161 RESID 103 (P): CB 31.886 31.886 32.097 -0.211 RESID 104 (S): N 112.794 112.794 113.184 -0.390 RESID 104 (S): HA 4.571 4.571 4.284 0.287 RESID 104 (S): CA 59.286 59.286 60.880 -1.594 RESID 104 (S): CB 63.849 63.849 63.099 0.750 RESID 104 (S): H 8.100 8.100 8.436 -0.336 RESID 105 (T): N 114.655 114.655 112.340 2.315 RESID 105 (T): HA 4.318 4.318 4.401 -0.083 RESID 105 (T): CA 64.056 64.056 63.615 0.441 RESID 105 (T): CB 69.861 69.861 69.131 0.730 RESID 105 (T): H 8.186 8.186 7.597 0.589 RESID 106 (S): N 116.165 116.165 118.040 -1.875 RESID 106 (S): HA 4.344 4.344 4.113 0.231 RESID 106 (S): CA 60.864 60.864 60.668 0.196 RESID 106 (S): CB 63.462 63.462 62.621 0.841 RESID 106 (S): H 8.200 8.200 8.145 0.055 RESID 107 (S): N 116.732 116.732 118.231 -1.499 RESID 107 (S): HA 4.413 4.413 4.221 0.192 RESID 107 (S): CA 60.051 60.051 60.565 -0.514 RESID 107 (S): CB 63.921 63.921 63.042 0.879 RESID 107 (S): H 8.114 8.114 8.030 0.084 RESID 108 (A): N 122.523 122.523 122.807 -0.284 RESID 108 (A): HA 4.434 4.434 4.393 0.041 RESID 108 (A): CA 53.482 53.482 53.637 -0.155 RESID 108 (A): CB 19.331 19.331 18.781 0.550 RESID 108 (A): H 8.022 8.022 7.967 0.055 RESID 109 (V): N 117.146 117.146 121.119 -3.973 RESID 109 (V): HA 3.788 3.788 3.734 0.054 RESID 109 (V): CA 66.835 66.835 68.448 -1.613 RESID 109 (V): H 7.829 7.829 8.377 -0.548 RESID 110 (P): HA 4.480 4.480 4.326 0.154 RESID 110 (P): CA 65.445 65.445 64.886 0.559 RESID 110 (P): CB 31.379 31.379 31.204 0.175 RESID 111 (L): N 117.393 117.393 118.839 -1.446 RESID 111 (L): HA 4.213 4.213 4.256 -0.043 RESID 111 (L): CA 57.782 57.782 56.562 1.220 RESID 111 (L): CB 42.448 42.448 42.113 0.335 RESID 111 (L): H 7.538 7.538 7.551 -0.013 RESID 112 (I): N 117.001 117.001 119.593 -2.592 RESID 112 (I): HA 4.001 4.001 3.641 0.360 RESID 112 (I): CA 64.626 64.626 63.177 1.449 RESID 112 (I): H 8.118 8.118 8.653 -0.535 RESID 113 (G): N 106.840 106.840 108.566 -1.726 RESID 113 (G): CA 47.772 47.772 47.101 0.671 RESID 113 (G): H 8.409 8.409 8.403 0.006 RESID 114 (K): N 120.736 120.736 121.557 -0.821 RESID 114 (K): HA 4.120 4.120 3.986 0.134 RESID 114 (K): CA 59.138 59.138 58.911 0.227 RESID 114 (K): H 7.847 7.847 7.223 0.624 RESID 115 (Y): N 117.055 117.055 117.176 -0.121 RESID 115 (Y): HA 4.272 4.272 4.627 -0.355 RESID 115 (Y): CA 60.430 60.430 58.627 1.803 RESID 115 (Y): H 7.891 7.891 7.558 0.333 RESID 116 (M): H 8.170 8.170 7.833 0.337 RESID 117 (L): N 117.768 117.768 116.923 0.845 RESID 117 (L): HA 3.909 3.909 4.090 -0.181 RESID 117 (L): CA 58.594 58.594 58.000 0.594 RESID 117 (L): CB 41.336 41.336 40.716 0.620 RESID 117 (L): H 7.781 7.781 7.743 0.038 RESID 118 (F): N 118.204 118.204 120.124 -1.920 RESID 118 (F): HA 4.428 4.428 4.218 0.210 RESID 118 (F): CA 60.735 60.735 61.741 -1.006 RESID 118 (F): H 8.024 8.024 7.636 0.388 RESID 119 (T): N 114.941 114.941 112.082 2.859 RESID 119 (T): HA 3.972 3.972 4.044 -0.072 RESID 119 (T): CA 67.518 67.518 66.459 1.059 RESID 119 (T): CB 69.194 69.194 68.653 0.541 RESID 119 (T): H 8.171 8.171 8.221 -0.050 RESID 120 (K): N 121.758 121.758 121.982 -0.224 RESID 120 (K): HA 3.980 3.980 3.971 0.009 RESID 120 (K): CA 60.810 60.810 60.014 0.797 RESID 120 (K): CB 32.515 32.515 32.264 0.251 RESID 120 (K): H 8.359 8.359 7.950 0.409 RESID 121 (E): N 117.504 117.504 116.891 0.613 RESID 121 (E): HA 4.214 4.214 4.173 0.041 RESID 121 (E): CA 59.240 59.240 58.110 1.130 RESID 121 (E): CB 28.383 28.383 29.890 -1.507 RESID 121 (E): H 8.222 8.222 7.739 0.483 RESID 122 (F): N 121.586 121.586 118.996 2.590 RESID 122 (F): HA 4.294 4.294 4.439 -0.145 RESID 122 (F): CA 61.574 61.574 60.922 0.652 RESID 122 (F): CB 39.359 39.359 40.434 -1.075 RESID 122 (F): H 8.562 8.562 7.700 0.862 RESID 123 (V): N 121.558 121.558 120.547 1.011 RESID 123 (V): HA 3.516 3.516 3.753 -0.237 RESID 123 (V): CA 67.608 67.608 65.775 1.833 RESID 123 (V): CB 31.461 31.461 31.734 -0.273 RESID 123 (V): H 8.784 8.784 9.029 -0.245 RESID 124 (E): N 118.314 118.314 119.973 -1.659 RESID 124 (E): HA 4.042 4.042 4.055 -0.013 RESID 124 (E): CA 60.207 60.207 59.093 1.114 RESID 124 (E): CB 28.425 28.425 29.040 -0.615 RESID 124 (E): H 8.564 8.564 8.150 0.414 RESID 125 (S): N 114.779 114.779 115.129 -0.350 RESID 125 (S): HA 4.265 4.265 4.272 -0.007 RESID 125 (S): CA 62.342 62.342 60.884 1.458 RESID 125 (S): CB 63.162 63.162 62.663 0.499 RESID 125 (S): H 8.348 8.348 8.276 0.072 RESID 126 (S): N 118.464 118.464 117.673 0.791 RESID 126 (S): HA 4.069 4.069 4.281 -0.212 RESID 126 (S): CA 62.846 62.846 61.782 1.064 RESID 126 (S): H 8.144 8.144 7.864 0.280 RESID 127 (I): N 124.705 124.705 120.961 3.744 RESID 127 (I): HA 3.681 3.681 4.034 -0.353 RESID 127 (I): CA 65.641 65.641 63.294 2.347 RESID 127 (I): CB 38.034 38.034 37.977 0.057 RESID 127 (I): H 8.280 8.280 7.399 0.881 RESID 128 (K): N 119.907 119.907 120.876 -0.969 RESID 128 (K): CA 59.885 59.885 59.334 0.551 RESID 128 (K): CB 32.248 32.248 32.100 0.148 RESID 128 (K): H 7.741 7.741 7.266 0.475 RESID 129 (I): N 118.807 118.807 116.063 2.744 RESID 129 (I): HA 4.107 4.107 3.862 0.245 RESID 129 (I): CA 64.392 64.392 64.889 -0.497 RESID 129 (I): CB 38.050 38.050 38.386 -0.336 RESID 129 (I): H 8.215 8.215 7.901 0.314 RESID 130 (T): N 117.328 117.328 113.997 3.331 RESID 130 (T): HA 3.921 3.921 3.836 0.085 RESID 130 (T): CA 68.210 68.210 65.734 2.476 RESID 130 (T): H 7.988 7.988 7.617 0.371 RESID 131 (E): N 118.968 118.968 121.616 -2.648 RESID 131 (E): HA 3.978 3.978 4.068 -0.090 RESID 131 (E): CA 59.600 59.600 58.865 0.735 RESID 131 (E): H 8.439 8.439 8.107 0.333 RESID 132 (E): N 118.712 118.712 118.441 0.271 RESID 132 (E): HA 4.226 4.226 4.241 -0.015 RESID 132 (E): CA 59.267 59.267 58.276 0.990 RESID 132 (E): CB 28.619 28.619 30.029 -1.410 RESID 132 (E): H 7.987 7.987 7.780 0.207 RESID 133 (V): N 120.060 120.060 120.343 -0.283 RESID 133 (V): HA 3.867 3.867 3.622 0.245 RESID 133 (V): CA 66.330 66.330 65.095 1.235 RESID 133 (V): CB 32.156 32.156 32.026 0.129 RESID 133 (V): H 8.341 8.341 7.657 0.684 RESID 134 (I): N 119.699 119.699 115.803 3.896 RESID 134 (I): HA 3.860 3.860 3.873 -0.013 RESID 134 (I): CA 65.184 65.184 63.384 1.800 RESID 134 (I): CB 37.902 37.902 37.282 0.620 RESID 134 (I): H 8.331 8.331 7.383 0.948 RESID 135 (N): N 117.396 117.396 117.914 -0.518 RESID 135 (N): HA 4.675 4.675 4.446 0.229 RESID 135 (N): CA 55.505 55.505 56.057 -0.552 RESID 135 (N): CB 39.127 39.127 38.180 0.947 RESID 135 (N): H 8.318 8.318 7.919 0.399 RESID 136 (T): N 111.419 111.419 113.621 -2.202 RESID 136 (T): HA 4.308 4.308 4.326 -0.018 RESID 136 (T): CA 63.872 63.872 64.745 -0.873 RESID 136 (T): CB 69.779 69.779 68.934 0.845 RESID 136 (T): H 8.006 8.006 7.637 0.369 RESID 137 (H): N 118.612 118.612 120.573 -1.961 RESID 137 (H): HA 4.703 4.703 4.376 0.327 RESID 137 (H): CA 56.460 56.460 59.872 -3.412 RESID 137 (H): CB 28.712 28.712 29.886 -1.174 RESID 137 (H): H 8.013 8.013 7.833 0.180 RESID 138 (H): N 118.709 118.709 117.535 1.174 RESID 138 (H): HA 4.826 4.826 4.409 0.417 RESID 138 (H): CA 55.514 55.514 57.777 -2.263 RESID 138 (H): CB 29.246 29.246 30.378 -1.132 RESID 138 (H): H 8.169 8.169 8.549 -0.380 RESID 139 (R): N 123.025 123.025 119.633 3.392 RESID 139 (R): HA 4.566 4.566 4.090 0.476 RESID 139 (R): CA 56.394 56.394 57.814 -1.420 RESID 139 (R): CB 31.021 31.021 30.472 0.549 RESID 139 (R): H 8.419 8.419 7.802 0.617 N HA C CA CB H RESID 9 (A): -0.491 0.078 ----- 0.377 -0.995 -0.006 RESID 10 (M): 0.784 -0.014 ----- -0.412 -0.362 0.029 RESID 11 (V): 1.955 -0.068 ----- 0.661 0.328 0.387 RESID 12 (I): 0.048 -0.085 ----- 0.700 -0.756 -0.198 RESID 13 (D): 0.467 -0.256 ----- 1.828 -1.739 0.405 RESID 14 (H): -2.107 0.045 ----- -0.402 -1.831 0.400 RESID 15 (I): 0.625 -0.067 ----- 1.381 0.964 0.559 RESID 16 (L): -3.473 0.966 ----- 0.586 ----- 0.552 RESID 17 (K): 0.373 0.106 ----- 0.711 0.290 0.151 RESID 18 (C): -0.556 0.045 ----- 0.508 -0.844 -0.118 RESID 19 (V): -1.259 -0.265 ----- 1.695 -0.158 0.949 RESID 20 (F): 0.624 -0.022 ----- 2.214 -0.058 -0.117 RESID 21 (D): -1.769 -0.030 ----- 0.042 -0.855 0.754 RESID 22 (K): -1.288 0.089 ----- -0.346 -0.180 0.266 RESID 23 (I): -1.912 0.183 ----- -0.044 ----- 0.730 RESID 24 (C): 1.467 -0.104 ----- 0.655 -1.207 0.399 RESID 25 (K): -0.820 ----- ----- -0.479 0.191 0.581 RESID 26 (I): 2.003 -0.326 ----- 2.139 -0.372 0.075 RESID 27 (G): 1.386 ----- ----- -0.443 ----- 0.461 RESID 28 (T): -1.016 -0.367 ----- 0.257 0.689 0.594 RESID 29 (E): -2.991 ----- ----- -1.116 0.130 0.407 RESID 30 (S): 0.009 0.153 ----- -0.990 ----- 0.360 RESID 31 (V): 0.317 0.133 ----- -1.086 0.450 0.711 RESID 32 (E): 0.256 0.154 ----- -1.457 -0.828 0.868 RESID 33 (A): 0.096 0.175 ----- 0.149 0.449 0.681 RESID 34 (G): -1.032 ----- ----- 0.326 ----- 0.402 RESID 35 (R): -0.939 -0.161 ----- 1.526 0.800 0.317 RESID 36 (L): -2.523 0.006 ----- 0.314 0.753 -0.400 RESID 37 (I): -1.705 0.167 ----- 0.053 0.399 -0.260 RESID 38 (E): 1.129 0.287 ----- -1.338 -0.284 0.450 RESID 39 (L): 1.013 0.173 ----- -0.083 0.900 0.447 RESID 40 (S): 1.470 0.115 ----- -0.370 0.458 0.474 RESID 41 (Q): 2.014 0.221 ----- -1.368 -0.333 0.177 RESID 42 (E): 3.628 0.050 ----- 0.276 -1.549 -0.431 RESID 43 (G): -0.555 ----- ----- -0.380 ----- 0.207 RESID 44 (G): 1.650 ----- ----- 1.848 ----- 0.258 RESID 48 (G): ----- ----- ----- 1.770 ----- ----- RESID 49 (P): ----- -0.036 ----- 0.884 0.376 ----- RESID 50 (L): -1.196 -0.202 ----- 1.736 1.486 0.168 RESID 51 (Y): -3.134 0.050 ----- -0.686 0.173 0.045 RESID 52 (F): -1.867 0.482 ----- -0.405 0.110 -0.050 RESID 53 (V): -1.442 0.293 ----- -0.110 0.002 0.278 RESID 54 (V): -3.671 0.126 ----- -0.545 0.228 -0.292 RESID 55 (N): -0.086 0.025 ----- 0.310 0.765 -0.104 RESID 56 (V): -1.856 0.538 ----- -0.669 -0.191 0.170 RESID 57 (I): -1.546 0.221 ----- 1.173 1.201 -0.565 RESID 58 (E): -2.430 0.126 ----- -1.459 ----- 0.460 RESID 59 (P): ----- 0.208 ----- 0.558 0.266 ----- RESID 60 (C): -3.186 0.201 ----- -1.389 -0.612 0.388 RESID 61 (K): 1.075 0.324 ----- -0.751 0.296 0.130 RESID 62 (K): -0.229 ----- ----- -1.073 -0.307 -0.114 RESID 63 (F): 1.270 -0.147 ----- 0.849 -0.100 0.687 RESID 64 (S): -1.944 0.487 ----- -0.037 0.276 0.289 RESID 65 (E): 2.136 0.114 ----- -0.342 -0.829 0.342 RESID 66 (L): -1.595 0.192 ----- 0.025 0.710 0.784 RESID 67 (T): -3.825 0.032 ----- -1.100 1.374 0.338 RESID 68 (G): 0.463 ----- ----- 0.835 ----- 0.417 RESID 69 (L): -1.153 -0.274 ----- 0.624 -0.223 0.222 RESID 70 (V): -2.276 0.082 ----- -1.392 0.219 0.062 RESID 71 (F): 2.390 0.082 ----- -0.656 -0.121 -0.339 RESID 72 (Y): -0.298 -0.058 ----- -1.049 -1.811 0.141 RESID 73 (L): -1.683 -0.109 ----- 2.268 -0.254 -0.333 RESID 74 (P): ----- 0.054 ----- 0.425 -0.787 ----- RESID 75 (T): -2.753 -0.143 ----- -0.299 ----- 0.036 RESID 76 (D): 4.070 0.174 ----- 0.515 -1.894 1.008 RESID 77 (S): 2.221 0.140 ----- 0.685 -0.059 -0.137 RESID 78 (G): 3.164 ----- ----- 1.629 ----- 0.831 RESID 79 (E): -0.360 0.265 ----- -1.325 -0.711 -0.299 RESID 80 (K): 1.698 0.061 ----- -0.158 0.852 -0.272 RESID 81 (M): 1.311 -0.027 ----- -1.256 0.286 0.687 RESID 82 (T): 0.883 0.181 ----- -1.317 0.705 -0.037 RESID 83 (E): 2.547 0.077 ----- -0.616 -0.720 0.494 RESID 84 (S): 1.214 -0.181 ----- 0.517 ----- 0.645 RESID 85 (K): 0.006 -0.070 ----- 0.847 -0.298 -0.239 RESID 86 (S): -0.478 0.193 ----- 0.081 0.289 0.471 RESID 87 (V): 2.206 0.616 ----- 0.436 -0.203 0.524 RESID 88 (L): 0.718 0.023 ----- 0.759 0.282 0.553 RESID 89 (K): 0.645 0.012 ----- 1.520 0.074 0.582 RESID 90 (S): 0.390 0.038 ----- 1.232 ----- -0.020 RESID 91 (L): -1.238 -0.049 ----- 0.891 0.547 1.214 RESID 92 (T): -2.299 0.005 ----- 0.907 1.298 0.776 RESID 93 (E): 0.108 ----- ----- -0.237 -0.247 -0.187 RESID 94 (K): 1.199 -0.004 ----- 1.103 -0.247 -0.088 RESID 95 (L): -0.994 -0.151 ----- 0.866 -0.447 0.622 RESID 96 (K): -1.471 -0.091 ----- 0.574 0.187 -0.605 RESID 97 (K): -3.156 -0.027 ----- 1.060 0.015 -0.019 RESID 98 (I): -4.829 0.102 ----- 0.415 -0.269 0.099 RESID 99 (V): -3.407 0.143 ----- 0.183 -0.496 0.343 RESID 100 (E): -1.877 0.028 ----- -0.156 -1.601 -0.489 RESID 101 (L): -1.362 -0.194 ----- -0.859 -1.155 0.037 RESID 102 (I): 2.076 -0.758 ----- 2.835 ----- -0.714 RESID 103 (P): ----- 0.196 ----- -0.161 -0.211 ----- RESID 104 (S): -0.390 0.287 ----- -1.594 0.750 -0.336 RESID 105 (T): 2.315 -0.083 ----- 0.441 0.730 0.589 RESID 106 (S): -1.875 0.231 ----- 0.196 0.841 0.055 RESID 107 (S): -1.499 0.192 ----- -0.514 0.879 0.084 RESID 108 (A): -0.284 0.041 ----- -0.155 0.550 0.055 RESID 109 (V): -3.973 0.054 ----- -1.613 ----- -0.548 RESID 110 (P): ----- 0.154 ----- 0.559 0.175 ----- RESID 111 (L): -1.446 -0.043 ----- 1.220 0.335 -0.013 RESID 112 (I): -2.592 0.360 ----- 1.449 ----- -0.535 RESID 113 (G): -1.726 ----- ----- 0.671 ----- 0.006 RESID 114 (K): -0.821 0.134 ----- 0.227 ----- 0.624 RESID 115 (Y): -0.121 -0.355 ----- 1.803 ----- 0.333 RESID 116 (M): ----- ----- ----- ----- ----- 0.337 RESID 117 (L): 0.845 -0.181 ----- 0.594 0.620 0.038 RESID 118 (F): -1.920 0.210 ----- -1.006 ----- 0.388 RESID 119 (T): 2.859 -0.072 ----- 1.059 0.541 -0.050 RESID 120 (K): -0.224 0.009 ----- 0.797 0.251 0.409 RESID 121 (E): 0.613 0.041 ----- 1.130 -1.507 0.483 RESID 122 (F): 2.590 -0.145 ----- 0.652 -1.075 0.862 RESID 123 (V): 1.011 -0.237 ----- 1.833 -0.273 -0.245 RESID 124 (E): -1.659 -0.013 ----- 1.114 -0.615 0.414 RESID 125 (S): -0.350 -0.007 ----- 1.458 0.499 0.072 RESID 126 (S): 0.791 -0.212 ----- 1.064 ----- 0.280 RESID 127 (I): 3.744 -0.353 ----- 2.347 0.057 0.881 RESID 128 (K): -0.969 ----- ----- 0.551 0.148 0.475 RESID 129 (I): 2.744 0.245 ----- -0.497 -0.336 0.314 RESID 130 (T): 3.331 0.085 ----- 2.476 ----- 0.371 RESID 131 (E): -2.648 -0.090 ----- 0.735 ----- 0.333 RESID 132 (E): 0.271 -0.015 ----- 0.990 -1.410 0.207 RESID 133 (V): -0.283 0.245 ----- 1.235 0.129 0.684 RESID 134 (I): 3.896 -0.013 ----- 1.800 0.620 0.948 RESID 135 (N): -0.518 0.229 ----- -0.552 0.947 0.399 RESID 136 (T): -2.202 -0.018 ----- -0.873 0.845 0.369 RESID 137 (H): -1.961 0.327 ----- -3.412 -1.174 0.180 RESID 138 (H): 1.174 0.417 ----- -2.263 -1.132 -0.380 RESID 139 (R): 3.392 0.476 ----- -1.420 0.549 0.617 DATA CS_STAT_INFO N RMS: 1.928 ppm Count: 121 Average Difference: 0.222 +/- 1.923 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 131 Average Difference: -0.062 +/- 0.236 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: 1.110 ppm Count: 128 Average Difference: -0.239 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 0.759 ppm Count: 104 Average Difference: 0.043 +/- 0.762 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 123 Average Difference: -0.238 +/- 0.390 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.738 4.738 4.190 0.548 RESID 8 (H): CA 55.776 55.776 56.691 -0.915 RESID 8 (H): CB 29.344 29.344 29.240 0.104 RESID 8 (H): H 8.686 8.686 7.895 0.791 RESID 9 (A): N 124.079 124.079 119.646 4.433 RESID 9 (A): HA 4.387 4.387 4.298 0.089 RESID 9 (A): CA 53.287 53.287 52.932 0.355 RESID 9 (A): CB 19.175 19.175 19.258 -0.083 RESID 9 (A): H 8.457 8.457 8.247 0.210 RESID 10 (M): N 120.430 120.430 119.179 1.251 RESID 10 (M): HA 4.390 4.390 4.212 0.178 RESID 10 (M): CA 57.753 57.753 58.751 -0.998 RESID 10 (M): CB 32.355 32.355 32.521 -0.166 RESID 10 (M): H 8.545 8.545 8.223 0.322 RESID 11 (V): N 119.159 119.159 115.215 3.944 RESID 11 (V): HA 4.016 4.016 3.960 0.056 RESID 11 (V): CA 65.271 65.271 63.947 1.324 RESID 11 (V): CB 31.611 31.611 31.623 -0.012 RESID 11 (V): H 8.339 8.339 7.736 0.603 RESID 12 (I): N 119.461 119.461 121.247 -1.786 RESID 12 (I): HA 3.953 3.953 3.766 0.187 RESID 12 (I): CA 64.334 64.334 64.111 0.223 RESID 12 (I): CB 37.496 37.496 38.239 -0.744 RESID 12 (I): H 7.705 7.705 7.526 0.179 RESID 13 (D): N 119.460 119.460 120.119 -0.659 RESID 13 (D): HA 4.384 4.384 4.720 -0.336 RESID 13 (D): CA 57.524 57.524 56.663 0.860 RESID 13 (D): CB 39.412 39.412 40.935 -1.524 RESID 13 (D): H 8.172 8.172 7.872 0.300 RESID 14 (H): N 116.421 116.421 118.267 -1.846 RESID 14 (H): HA 4.540 4.540 4.511 0.029 RESID 14 (H): CA 58.748 58.748 58.919 -0.171 RESID 14 (H): CB 28.652 28.652 30.394 -1.742 RESID 14 (H): H 8.138 8.138 7.522 0.616 RESID 15 (I): N 119.970 119.970 119.897 0.073 RESID 15 (I): HA 3.808 3.808 3.915 -0.107 RESID 15 (I): CA 65.404 65.404 64.021 1.383 RESID 15 (I): CB 37.787 37.787 36.602 1.185 RESID 15 (I): H 8.224 8.224 7.680 0.544 RESID 16 (L): N 118.635 118.635 122.129 -3.494 RESID 16 (L): HA 3.992 3.992 3.271 0.721 RESID 16 (L): CA 58.786 58.786 57.722 1.064 RESID 16 (L): H 8.480 8.480 7.798 0.682 RESID 17 (K): N 118.257 118.257 118.009 0.248 RESID 17 (K): HA 4.094 4.094 4.034 0.060 RESID 17 (K): CA 59.882 59.882 59.282 0.600 RESID 17 (K): CB 32.216 32.216 31.767 0.449 RESID 17 (K): H 8.098 8.098 8.046 0.052 RESID 18 (C): N 117.220 117.220 117.658 -0.438 RESID 18 (C): HA 4.329 4.329 4.295 0.034 RESID 18 (C): CA 63.218 63.218 62.471 0.747 RESID 18 (C): CB 26.822 26.822 28.005 -1.183 RESID 18 (C): H 7.899 7.899 8.380 -0.481 RESID 19 (V): N 118.929 118.929 119.932 -1.003 RESID 19 (V): HA 3.725 3.725 4.074 -0.349 RESID 19 (V): CA 67.080 67.080 64.676 2.404 RESID 19 (V): CB 32.057 32.057 31.772 0.285 RESID 19 (V): H 8.352 8.352 7.473 0.879 RESID 20 (F): N 120.244 120.244 120.112 0.132 RESID 20 (F): HA 4.274 4.274 4.413 -0.139 RESID 20 (F): CA 61.626 61.626 59.763 1.863 RESID 20 (F): CB 39.080 39.080 38.697 0.383 RESID 20 (F): H 8.791 8.791 8.922 -0.131 RESID 21 (D): N 118.761 118.761 120.436 -1.675 RESID 21 (D): HA 4.363 4.363 4.448 -0.085 RESID 21 (D): CA 57.517 57.517 57.235 0.282 RESID 21 (D): CB 40.068 40.068 40.910 -0.842 RESID 21 (D): H 8.705 8.705 7.957 0.748 RESID 22 (K): N 118.200 118.200 119.686 -1.486 RESID 22 (K): HA 4.194 4.194 4.194 -0.000 RESID 22 (K): CA 58.593 58.593 58.943 -0.350 RESID 22 (K): CB 32.299 32.299 32.625 -0.326 RESID 22 (K): H 7.810 7.810 7.554 0.256 RESID 23 (I): N 118.534 118.534 120.276 -1.742 RESID 23 (I): HA 3.781 3.781 3.753 0.028 RESID 23 (I): CA 65.096 65.096 64.882 0.214 RESID 23 (I): H 8.351 8.351 7.756 0.595 RESID 24 (C): N 117.155 117.155 115.286 1.869 RESID 24 (C): HA 4.049 4.049 4.299 -0.250 RESID 24 (C): CA 63.499 63.499 60.641 2.858 RESID 24 (C): CB 26.626 26.626 27.035 -0.409 RESID 24 (C): H 8.203 8.203 7.903 0.300 RESID 25 (K): N 119.995 119.995 122.007 -2.012 RESID 25 (K): CA 58.762 58.762 59.658 -0.896 RESID 25 (K): CB 32.385 32.385 32.297 0.087 RESID 25 (K): H 7.760 7.760 7.310 0.450 RESID 26 (I): N 119.168 119.168 118.308 0.860 RESID 26 (I): HA 3.974 3.974 3.896 0.078 RESID 26 (I): CA 64.106 64.106 62.703 1.403 RESID 26 (I): CB 37.556 37.556 38.067 -0.511 RESID 26 (I): H 8.055 8.055 8.000 0.055 RESID 27 (G): N 108.257 108.257 105.919 2.338 RESID 27 (G): CA 46.989 46.989 46.633 0.356 RESID 27 (G): H 8.568 8.568 7.656 0.912 RESID 28 (T): N 112.727 112.727 114.696 -1.969 RESID 28 (T): HA 3.912 3.912 4.359 -0.447 RESID 28 (T): CA 64.717 64.717 64.082 0.635 RESID 28 (T): CB 69.375 69.375 69.455 -0.080 RESID 28 (T): H 8.059 8.059 7.403 0.656 RESID 29 (E): N 120.068 120.068 120.675 -0.607 RESID 29 (E): CA 57.604 57.604 58.319 -0.715 RESID 29 (E): CB 29.093 29.093 29.934 -0.841 RESID 29 (E): H 8.113 8.113 7.623 0.490 RESID 30 (S): N 114.882 114.882 116.236 -1.354 RESID 30 (S): HA 4.374 4.374 4.063 0.311 RESID 30 (S): CA 60.353 60.353 61.147 -0.794 RESID 30 (S): H 8.060 8.060 7.711 0.349 RESID 31 (V): N 122.098 122.098 121.008 1.090 RESID 31 (V): HA 4.017 4.017 3.791 0.226 RESID 31 (V): CA 64.627 64.627 65.297 -0.670 RESID 31 (V): CB 31.985 31.985 31.185 0.800 RESID 31 (V): H 8.127 8.127 7.962 0.165 RESID 32 (E): N 120.280 120.280 120.375 -0.095 RESID 32 (E): HA 4.318 4.318 4.135 0.183 RESID 32 (E): CA 57.887 57.887 59.113 -1.226 RESID 32 (E): CB 28.653 28.653 29.440 -0.787 RESID 32 (E): H 8.243 8.243 7.708 0.535 RESID 33 (A): N 121.715 121.715 121.262 0.453 RESID 33 (A): HA 4.189 4.189 3.919 0.270 RESID 33 (A): CA 54.724 54.724 54.217 0.507 RESID 33 (A): CB 18.728 18.728 17.679 1.049 RESID 33 (A): H 8.218 8.218 7.417 0.801 RESID 34 (G): N 104.656 104.656 105.434 -0.778 RESID 34 (G): CA 47.074 47.074 46.441 0.633 RESID 34 (G): H 8.308 8.308 7.808 0.500 RESID 35 (R): N 119.958 119.958 121.212 -1.254 RESID 35 (R): HA 4.276 4.276 4.373 -0.097 RESID 35 (R): CA 58.025 58.025 55.708 2.317 RESID 35 (R): CB 30.289 30.289 29.514 0.775 RESID 35 (R): H 7.975 7.975 7.527 0.448 RESID 36 (L): N 118.931 118.931 121.258 -2.327 RESID 36 (L): HA 4.224 4.224 4.121 0.103 RESID 36 (L): CA 57.803 57.803 58.124 -0.321 RESID 36 (L): CB 42.193 42.193 41.977 0.216 RESID 36 (L): H 7.958 7.958 8.492 -0.534 RESID 37 (I): N 118.087 118.087 118.915 -0.828 RESID 37 (I): HA 3.931 3.931 3.635 0.296 RESID 37 (I): CA 63.859 63.859 63.731 0.128 RESID 37 (I): CB 38.039 38.039 37.443 0.596 RESID 37 (I): H 7.904 7.904 7.724 0.180 RESID 38 (E): N 120.989 120.989 119.539 1.450 RESID 38 (E): HA 4.231 4.231 3.896 0.335 RESID 38 (E): CA 58.445 58.445 59.763 -1.318 RESID 38 (E): CB 29.011 29.011 29.383 -0.372 RESID 38 (E): H 8.041 8.041 7.501 0.540 RESID 39 (L): N 120.111 120.111 119.358 0.753 RESID 39 (L): HA 4.271 4.271 4.131 0.140 RESID 39 (L): CA 57.411 57.411 57.348 0.063 RESID 39 (L): CB 42.295 42.295 40.883 1.412 RESID 39 (L): H 8.173 8.173 7.678 0.495 RESID 40 (S): N 113.806 113.806 112.585 1.221 RESID 40 (S): HA 4.312 4.312 4.188 0.124 RESID 40 (S): CA 60.406 60.406 60.934 -0.528 RESID 40 (S): CB 63.646 63.646 63.169 0.477 RESID 40 (S): H 8.031 8.031 7.605 0.426 RESID 41 (Q): N 120.139 120.139 118.174 1.965 RESID 41 (Q): HA 4.396 4.396 4.267 0.129 RESID 41 (Q): CA 56.601 56.601 57.602 -1.002 RESID 41 (Q): CB 29.385 29.385 29.710 -0.325 RESID 41 (Q): H 7.956 7.956 7.779 0.176 RESID 42 (E): N 119.728 119.728 114.850 4.878 RESID 42 (E): HA 4.373 4.373 4.358 0.015 RESID 42 (E): CA 57.089 57.089 56.900 0.189 RESID 42 (E): CB 29.355 29.355 31.543 -2.188 RESID 42 (E): H 8.114 8.114 8.467 -0.353 RESID 43 (G): N 108.655 108.655 108.938 -0.283 RESID 43 (G): CA 45.623 45.623 46.084 -0.461 RESID 43 (G): H 8.325 8.325 8.073 0.252 RESID 44 (G): N 107.872 107.872 106.602 1.270 RESID 44 (G): CA 45.487 45.487 44.202 1.285 RESID 44 (G): H 8.105 8.105 7.678 0.427 RESID 48 (G): CA 45.395 45.395 43.905 1.490 RESID 49 (P): HA 4.469 4.469 4.503 -0.034 RESID 49 (P): CA 65.430 65.430 64.420 1.010 RESID 49 (P): CB 32.321 32.321 31.936 0.385 RESID 50 (L): N 116.864 116.864 118.215 -1.351 RESID 50 (L): HA 4.202 4.202 4.186 0.016 RESID 50 (L): CA 57.549 57.549 57.367 0.182 RESID 50 (L): CB 41.699 41.699 41.507 0.193 RESID 50 (L): H 8.336 8.336 8.028 0.308 RESID 51 (Y): N 118.433 118.433 121.060 -2.627 RESID 51 (Y): HA 4.165 4.165 4.183 -0.018 RESID 51 (Y): CA 61.034 61.034 60.572 0.462 RESID 51 (Y): CB 38.484 38.484 38.333 0.151 RESID 51 (Y): H 7.765 7.765 7.804 -0.039 RESID 52 (F): N 117.945 117.945 119.947 -2.002 RESID 52 (F): HA 4.260 4.260 3.624 0.636 RESID 52 (F): CA 61.251 61.251 60.775 0.476 RESID 52 (F): CB 39.319 39.319 38.752 0.567 RESID 52 (F): H 7.873 7.873 7.751 0.122 RESID 53 (V): N 117.468 117.468 118.065 -0.597 RESID 53 (V): HA 3.652 3.652 3.189 0.463 RESID 53 (V): CA 66.298 66.298 64.820 1.478 RESID 53 (V): CB 31.810 31.810 31.823 -0.013 RESID 53 (V): H 7.864 7.864 7.233 0.631 RESID 54 (V): N 116.929 116.929 120.638 -3.709 RESID 54 (V): HA 3.702 3.702 3.725 -0.023 RESID 54 (V): CA 66.067 66.067 66.095 -0.028 RESID 54 (V): CB 31.801 31.801 31.431 0.370 RESID 54 (V): H 7.958 7.958 7.961 -0.003 RESID 55 (N): N 115.543 115.543 114.668 0.875 RESID 55 (N): HA 4.630 4.630 4.764 -0.134 RESID 55 (N): CA 55.460 55.460 54.729 0.731 RESID 55 (N): CB 39.929 39.929 39.177 0.752 RESID 55 (N): H 7.823 7.823 8.053 -0.230 RESID 56 (V): N 116.125 116.125 117.225 -1.100 RESID 56 (V): HA 4.097 4.097 3.798 0.299 RESID 56 (V): CA 64.139 64.139 64.637 -0.498 RESID 56 (V): CB 32.003 32.003 32.178 -0.175 RESID 56 (V): H 7.664 7.664 7.300 0.364 RESID 57 (I): N 116.872 116.872 118.671 -1.799 RESID 57 (I): HA 4.009 4.009 3.794 0.215 RESID 57 (I): CA 63.550 63.550 62.839 0.711 RESID 57 (I): CB 37.763 37.763 36.658 1.105 RESID 57 (I): H 7.587 7.587 7.849 -0.262 RESID 58 (E): N 118.190 118.190 120.651 -2.461 RESID 58 (E): HA 4.199 4.199 4.093 0.106 RESID 58 (E): CA 60.305 60.305 61.769 -1.464 RESID 58 (E): H 8.114 8.114 7.809 0.305 RESID 59 (P): HA 4.509 4.509 4.358 0.151 RESID 59 (P): CA 65.562 65.562 65.057 0.505 RESID 59 (P): CB 31.466 31.466 31.267 0.199 RESID 60 (C): N 115.035 115.035 117.933 -2.898 RESID 60 (C): HA 4.268 4.268 4.188 0.080 RESID 60 (C): CA 62.113 62.113 62.308 -0.195 RESID 60 (C): CB 26.990 26.990 27.068 -0.078 RESID 60 (C): H 7.913 7.913 7.602 0.311 RESID 61 (K): N 121.184 121.184 120.177 1.007 RESID 61 (K): HA 4.272 4.272 4.002 0.270 RESID 61 (K): CA 59.089 59.089 60.007 -0.918 RESID 61 (K): CB 32.428 32.428 32.055 0.373 RESID 61 (K): H 8.197 8.197 8.009 0.188 RESID 62 (K): N 118.253 118.253 118.501 -0.248 RESID 62 (K): CA 57.844 57.844 59.033 -1.189 RESID 62 (K): CB 32.090 32.090 32.344 -0.255 RESID 62 (K): H 7.982 7.982 7.909 0.073 RESID 63 (F): N 118.763 118.763 118.129 0.634 RESID 63 (F): HA 4.255 4.255 4.390 -0.135 RESID 63 (F): CA 60.534 60.534 59.502 1.032 RESID 63 (F): CB 39.150 39.150 39.221 -0.071 RESID 63 (F): H 8.155 8.155 7.632 0.523 RESID 64 (S): N 114.881 114.881 116.038 -1.157 RESID 64 (S): HA 4.268 4.268 3.862 0.406 RESID 64 (S): CA 61.588 61.588 61.575 0.013 RESID 64 (S): CB 63.175 63.175 63.050 0.124 RESID 64 (S): H 8.218 8.218 7.933 0.285 RESID 65 (E): N 120.937 120.937 118.008 2.929 RESID 65 (E): HA 4.284 4.284 4.202 0.082 RESID 65 (E): CA 58.211 58.211 58.063 0.148 RESID 65 (E): CB 28.962 28.962 29.989 -1.028 RESID 65 (E): H 8.067 8.067 7.898 0.169 RESID 66 (L): N 118.904 118.904 119.813 -0.909 RESID 66 (L): HA 4.263 4.263 4.004 0.259 RESID 66 (L): CA 57.222 57.222 57.322 -0.100 RESID 66 (L): CB 42.325 42.325 41.726 0.599 RESID 66 (L): H 8.003 8.003 7.599 0.404 RESID 67 (T): N 108.190 108.190 112.519 -4.329 RESID 67 (T): HA 4.043 4.043 3.928 0.115 RESID 67 (T): CA 64.579 64.579 65.886 -1.308 RESID 67 (T): CB 69.410 69.410 68.269 1.141 RESID 67 (T): H 7.783 7.783 7.531 0.252 RESID 68 (G): N 108.141 108.141 107.446 0.695 RESID 68 (G): CA 46.244 46.244 45.323 0.921 RESID 68 (G): H 7.964 7.964 7.432 0.532 RESID 69 (L): N 120.124 120.124 121.275 -1.151 RESID 69 (L): HA 4.352 4.352 4.673 -0.321 RESID 69 (L): CA 56.486 56.486 55.825 0.660 RESID 69 (L): CB 42.374 42.374 42.753 -0.379 RESID 69 (L): H 7.749 7.749 7.540 0.209 RESID 70 (V): N 115.546 115.546 118.240 -2.694 RESID 70 (V): HA 3.935 3.935 3.954 -0.019 RESID 70 (V): CA 63.630 63.630 64.675 -1.046 RESID 70 (V): CB 32.264 32.264 32.255 0.008 RESID 70 (V): H 7.607 7.607 7.563 0.044 RESID 71 (F): N 119.035 119.035 115.766 3.269 RESID 71 (F): HA 4.558 4.558 4.601 -0.043 RESID 71 (F): CA 58.547 58.547 59.117 -0.570 RESID 71 (F): CB 39.300 39.300 40.265 -0.965 RESID 71 (F): H 7.618 7.618 7.960 -0.342 RESID 72 (Y): N 118.365 118.365 118.912 -0.547 RESID 72 (Y): HA 4.579 4.579 4.617 -0.038 RESID 72 (Y): CA 58.097 58.097 59.673 -1.577 RESID 72 (Y): CB 39.244 39.244 40.801 -1.557 RESID 72 (Y): H 7.740 7.740 7.711 0.029 RESID 73 (L): N 121.184 121.184 122.028 -0.844 RESID 73 (L): HA 4.575 4.575 4.710 -0.135 RESID 73 (L): CA 53.549 53.549 52.170 1.379 RESID 73 (L): CB 42.081 42.081 44.038 -1.958 RESID 73 (L): H 7.713 7.713 7.610 0.103 RESID 74 (P): HA 4.638 4.638 4.703 -0.065 RESID 74 (P): CA 63.204 63.204 62.395 0.809 RESID 74 (P): CB 31.681 31.681 32.491 -0.810 RESID 75 (T): N 113.231 113.231 115.888 -2.657 RESID 75 (T): HA 4.339 4.339 4.022 0.317 RESID 75 (T): CA 62.684 62.684 64.803 -2.119 RESID 75 (T): H 8.217 8.217 8.481 -0.264 RESID 76 (D): N 120.892 120.892 116.886 4.006 RESID 76 (D): HA 4.790 4.790 4.560 0.230 RESID 76 (D): CA 54.239 54.239 53.536 0.703 RESID 76 (D): CB 40.315 40.315 41.886 -1.571 RESID 76 (D): H 8.406 8.406 7.514 0.892 RESID 77 (S): N 115.861 115.861 115.453 0.408 RESID 77 (S): HA 4.345 4.345 4.236 0.109 RESID 77 (S): CA 60.528 60.528 59.910 0.618 RESID 77 (S): CB 63.812 63.812 63.384 0.428 RESID 77 (S): H 8.238 8.238 8.578 -0.340 RESID 78 (G): N 110.440 110.440 106.654 3.786 RESID 78 (G): CA 46.653 46.653 45.316 1.337 RESID 78 (G): H 8.570 8.570 7.751 0.819 RESID 79 (E): N 121.242 121.242 121.385 -0.143 RESID 79 (E): HA 4.320 4.320 4.318 0.002 RESID 79 (E): CA 58.018 58.018 58.758 -0.740 RESID 79 (E): CB 29.082 29.082 29.706 -0.624 RESID 79 (E): H 8.237 8.237 8.394 -0.157 RESID 80 (K): N 119.708 119.708 118.693 1.015 RESID 80 (K): HA 4.319 4.319 4.251 0.068 RESID 80 (K): CA 57.881 57.881 58.386 -0.505 RESID 80 (K): CB 32.746 32.746 32.325 0.421 RESID 80 (K): H 8.252 8.252 8.320 -0.068 RESID 81 (M): N 119.849 119.849 117.397 2.452 RESID 81 (M): HA 4.367 4.367 4.380 -0.013 RESID 81 (M): CA 57.845 57.845 59.602 -1.757 RESID 81 (M): CB 32.658 32.658 32.192 0.466 RESID 81 (M): H 8.419 8.419 7.976 0.443 RESID 82 (T): N 114.947 114.947 113.827 1.120 RESID 82 (T): HA 4.132 4.132 3.971 0.161 RESID 82 (T): CA 65.377 65.377 66.457 -1.080 RESID 82 (T): CB 69.035 69.035 68.249 0.786 RESID 82 (T): H 8.115 8.115 7.745 0.370 RESID 83 (E): N 121.416 121.416 119.008 2.408 RESID 83 (E): HA 4.373 4.373 4.290 0.083 RESID 83 (E): CA 58.064 58.064 58.670 -0.606 RESID 83 (E): CB 28.942 28.942 29.664 -0.722 RESID 83 (E): H 8.336 8.336 7.837 0.499 RESID 84 (S): N 115.783 115.783 113.473 2.310 RESID 84 (S): HA 4.278 4.278 4.554 -0.276 RESID 84 (S): CA 61.685 61.685 60.608 1.077 RESID 84 (S): H 8.191 8.191 7.915 0.276 RESID 85 (K): N 121.318 121.318 120.819 0.499 RESID 85 (K): HA 4.085 4.085 4.312 -0.227 RESID 85 (K): CA 59.788 59.788 58.528 1.260 RESID 85 (K): CB 32.430 32.430 32.716 -0.286 RESID 85 (K): H 8.113 8.113 8.182 -0.069 RESID 86 (S): N 115.042 115.042 115.976 -0.934 RESID 86 (S): HA 4.389 4.389 4.256 0.133 RESID 86 (S): CA 61.437 61.437 60.977 0.460 RESID 86 (S): CB 63.116 63.116 62.687 0.429 RESID 86 (S): H 8.066 8.066 7.845 0.221 RESID 87 (V): N 122.920 122.920 120.762 2.158 RESID 87 (V): HA 4.380 4.380 3.819 0.561 RESID 87 (V): CA 66.123 66.123 65.588 0.535 RESID 87 (V): CB 31.379 31.379 31.201 0.178 RESID 87 (V): H 8.103 8.103 7.895 0.208 RESID 88 (L): N 119.501 119.501 118.508 0.993 RESID 88 (L): HA 4.122 4.122 4.086 0.036 RESID 88 (L): CA 57.906 57.906 56.967 0.939 RESID 88 (L): CB 41.944 41.944 41.588 0.356 RESID 88 (L): H 8.146 8.146 7.789 0.357 RESID 89 (K): N 120.285 120.285 120.280 0.005 RESID 89 (K): HA 4.095 4.095 4.065 0.030 RESID 89 (K): CA 59.887 59.887 59.225 0.662 RESID 89 (K): CB 32.226 32.226 32.467 -0.241 RESID 89 (K): H 8.245 8.245 7.468 0.777 RESID 90 (S): N 115.131 115.131 114.737 0.394 RESID 90 (S): HA 4.362 4.362 4.305 0.057 RESID 90 (S): CA 61.815 61.815 60.511 1.304 RESID 90 (S): H 8.037 8.037 8.230 -0.193 RESID 91 (L): N 120.855 120.855 121.892 -1.037 RESID 91 (L): HA 4.148 4.148 4.211 -0.063 RESID 91 (L): CA 58.413 58.413 57.654 0.759 RESID 91 (L): CB 42.175 42.175 41.641 0.534 RESID 91 (L): H 8.445 8.445 7.226 1.219 RESID 92 (T): N 112.933 112.933 115.708 -2.775 RESID 92 (T): HA 3.904 3.904 3.953 -0.049 RESID 92 (T): CA 67.390 67.390 66.541 0.849 RESID 92 (T): CB 69.367 69.367 68.090 1.277 RESID 92 (T): H 8.383 8.383 7.636 0.747 RESID 93 (E): N 120.387 120.387 120.233 0.154 RESID 93 (E): CA 59.487 59.487 59.596 -0.109 RESID 93 (E): CB 29.145 29.145 29.407 -0.262 RESID 93 (E): H 7.971 7.971 8.146 -0.175 RESID 94 (K): N 118.470 118.470 117.820 0.650 RESID 94 (K): HA 4.166 4.166 4.222 -0.056 RESID 94 (K): CA 59.046 59.046 58.147 0.899 RESID 94 (K): CB 32.347 32.347 32.656 -0.308 RESID 94 (K): H 7.804 7.804 7.971 -0.167 RESID 95 (L): N 118.397 118.397 121.974 -3.577 RESID 95 (L): HA 4.159 4.159 4.579 -0.420 RESID 95 (L): CA 57.877 57.877 57.088 0.789 RESID 95 (L): CB 41.949 41.949 42.344 -0.395 RESID 95 (L): H 8.256 8.256 7.734 0.522 RESID 96 (K): N 117.747 117.747 118.320 -0.573 RESID 96 (K): HA 3.940 3.940 3.977 -0.037 RESID 96 (K): CA 60.282 60.282 59.449 0.833 RESID 96 (K): CB 32.349 32.349 31.723 0.626 RESID 96 (K): H 8.105 8.105 8.756 -0.651 RESID 97 (K): N 116.451 116.451 119.737 -3.286 RESID 97 (K): HA 4.167 4.167 4.201 -0.034 RESID 97 (K): CA 58.543 58.543 57.291 1.252 RESID 97 (K): CB 32.151 32.151 32.027 0.124 RESID 97 (K): H 7.520 7.520 7.541 -0.021 RESID 98 (I): N 117.587 117.587 122.206 -4.619 RESID 98 (I): HA 3.930 3.930 3.792 0.138 RESID 98 (I): CA 64.299 64.299 63.963 0.336 RESID 98 (I): CB 37.749 37.749 37.976 -0.227 RESID 98 (I): H 7.782 7.782 8.342 -0.560 RESID 99 (V): N 116.989 116.989 119.967 -2.978 RESID 99 (V): HA 3.825 3.825 3.739 0.086 RESID 99 (V): CA 65.963 65.963 65.941 0.022 RESID 99 (V): CB 31.482 31.482 31.432 0.050 RESID 99 (V): H 7.917 7.917 7.539 0.378 RESID 100 (E): N 116.782 116.782 119.160 -2.378 RESID 100 (E): HA 4.213 4.213 4.263 -0.050 RESID 100 (E): CA 57.974 57.974 57.995 -0.021 RESID 100 (E): CB 28.923 28.923 30.102 -1.179 RESID 100 (E): H 7.702 7.702 8.192 -0.490 RESID 101 (L): N 118.218 118.218 119.769 -1.551 RESID 101 (L): HA 4.155 4.155 4.401 -0.246 RESID 101 (L): CA 55.736 55.736 56.376 -0.639 RESID 101 (L): CB 43.039 43.039 44.194 -1.155 RESID 101 (L): H 7.751 7.751 7.685 0.066 RESID 102 (I): N 119.412 119.412 117.343 2.069 RESID 102 (I): HA 3.727 3.727 4.491 -0.764 RESID 102 (I): CA 61.809 61.809 58.978 2.831 RESID 102 (I): H 7.559 7.559 8.268 -0.709 RESID 103 (P): HA 4.587 4.587 4.364 0.223 RESID 103 (P): CA 64.289 64.289 64.275 0.014 RESID 103 (P): CB 31.886 31.886 31.953 -0.067 RESID 104 (S): N 112.794 112.794 113.317 -0.523 RESID 104 (S): HA 4.571 4.571 4.342 0.229 RESID 104 (S): CA 59.286 59.286 61.234 -1.948 RESID 104 (S): CB 63.849 63.849 63.036 0.813 RESID 104 (S): H 8.100 8.100 8.501 -0.401 RESID 105 (T): N 114.655 114.655 112.891 1.764 RESID 105 (T): HA 4.318 4.318 4.447 -0.129 RESID 105 (T): CA 64.056 64.056 64.163 -0.107 RESID 105 (T): CB 69.861 69.861 69.224 0.637 RESID 105 (T): H 8.186 8.186 7.644 0.542 RESID 106 (S): N 116.165 116.165 118.464 -2.299 RESID 106 (S): HA 4.344 4.344 4.125 0.219 RESID 106 (S): CA 60.864 60.864 61.590 -0.726 RESID 106 (S): CB 63.462 63.462 62.499 0.963 RESID 106 (S): H 8.200 8.200 8.022 0.178 RESID 107 (S): N 116.732 116.732 118.596 -1.864 RESID 107 (S): HA 4.413 4.413 4.233 0.180 RESID 107 (S): CA 60.051 60.051 60.935 -0.884 RESID 107 (S): CB 63.921 63.921 62.823 1.098 RESID 107 (S): H 8.114 8.114 8.067 0.047 RESID 108 (A): N 122.523 122.523 122.357 0.166 RESID 108 (A): HA 4.434 4.434 4.359 0.075 RESID 108 (A): CA 53.482 53.482 53.752 -0.270 RESID 108 (A): CB 19.331 19.331 18.865 0.466 RESID 108 (A): H 8.022 8.022 8.055 -0.033 RESID 109 (V): N 117.146 117.146 121.669 -4.523 RESID 109 (V): HA 3.788 3.788 3.775 0.013 RESID 109 (V): CA 66.835 66.835 68.251 -1.416 RESID 109 (V): H 7.829 7.829 8.310 -0.481 RESID 110 (P): HA 4.480 4.480 4.344 0.136 RESID 110 (P): CA 65.445 65.445 64.926 0.519 RESID 110 (P): CB 31.379 31.379 31.228 0.151 RESID 111 (L): N 117.393 117.393 118.922 -1.529 RESID 111 (L): HA 4.213 4.213 4.359 -0.146 RESID 111 (L): CA 57.782 57.782 56.574 1.208 RESID 111 (L): CB 42.448 42.448 42.203 0.245 RESID 111 (L): H 7.538 7.538 7.604 -0.066 RESID 112 (I): N 117.001 117.001 119.551 -2.550 RESID 112 (I): HA 4.001 4.001 4.243 -0.242 RESID 112 (I): CA 64.626 64.626 63.384 1.242 RESID 112 (I): H 8.118 8.118 8.860 -0.742 RESID 113 (G): N 106.840 106.840 108.771 -1.931 RESID 113 (G): CA 47.772 47.772 47.176 0.596 RESID 113 (G): H 8.409 8.409 8.556 -0.147 RESID 114 (K): N 120.736 120.736 121.744 -1.008 RESID 114 (K): HA 4.120 4.120 3.944 0.176 RESID 114 (K): CA 59.138 59.138 58.816 0.323 RESID 114 (K): H 7.847 7.847 7.454 0.393 RESID 115 (Y): N 117.055 117.055 117.306 -0.251 RESID 115 (Y): HA 4.272 4.272 4.534 -0.262 RESID 115 (Y): CA 60.430 60.430 60.638 -0.208 RESID 115 (Y): H 7.891 7.891 7.983 -0.092 RESID 116 (M): H 8.170 8.170 7.684 0.486 RESID 117 (L): N 117.768 117.768 118.224 -0.456 RESID 117 (L): HA 3.909 3.909 3.985 -0.076 RESID 117 (L): CA 58.594 58.594 57.138 1.456 RESID 117 (L): CB 41.336 41.336 41.606 -0.270 RESID 117 (L): H 7.781 7.781 7.629 0.152 RESID 118 (F): N 118.204 118.204 119.950 -1.746 RESID 118 (F): HA 4.428 4.428 4.046 0.382 RESID 118 (F): CA 60.735 60.735 61.667 -0.932 RESID 118 (F): H 8.024 8.024 7.620 0.404 RESID 119 (T): N 114.941 114.941 112.194 2.747 RESID 119 (T): HA 3.972 3.972 4.091 -0.119 RESID 119 (T): CA 67.518 67.518 66.346 1.172 RESID 119 (T): CB 69.194 69.194 68.908 0.286 RESID 119 (T): H 8.171 8.171 8.028 0.143 RESID 120 (K): N 121.758 121.758 121.217 0.541 RESID 120 (K): HA 3.980 3.980 3.996 -0.016 RESID 120 (K): CA 60.810 60.810 59.491 1.319 RESID 120 (K): CB 32.515 32.515 32.356 0.159 RESID 120 (K): H 8.359 8.359 7.703 0.656 RESID 121 (E): N 117.504 117.504 116.990 0.514 RESID 121 (E): HA 4.214 4.214 4.229 -0.015 RESID 121 (E): CA 59.240 59.240 58.310 0.930 RESID 121 (E): CB 28.383 28.383 30.105 -1.722 RESID 121 (E): H 8.222 8.222 7.731 0.491 RESID 122 (F): N 121.586 121.586 119.901 1.685 RESID 122 (F): HA 4.294 4.294 4.491 -0.197 RESID 122 (F): CA 61.574 61.574 60.473 1.101 RESID 122 (F): CB 39.359 39.359 40.284 -0.925 RESID 122 (F): H 8.562 8.562 7.912 0.650 RESID 123 (V): N 121.558 121.558 119.430 2.128 RESID 123 (V): HA 3.516 3.516 3.647 -0.131 RESID 123 (V): CA 67.608 67.608 66.562 1.046 RESID 123 (V): CB 31.461 31.461 30.663 0.798 RESID 123 (V): H 8.784 8.784 8.821 -0.037 RESID 124 (E): N 118.314 118.314 119.782 -1.468 RESID 124 (E): HA 4.042 4.042 3.987 0.055 RESID 124 (E): CA 60.207 60.207 59.227 0.980 RESID 124 (E): CB 28.425 28.425 28.882 -0.457 RESID 124 (E): H 8.564 8.564 8.130 0.434 RESID 125 (S): N 114.779 114.779 115.504 -0.725 RESID 125 (S): HA 4.265 4.265 3.960 0.305 RESID 125 (S): CA 62.342 62.342 61.394 0.948 RESID 125 (S): CB 63.162 63.162 62.639 0.523 RESID 125 (S): H 8.348 8.348 8.046 0.302 RESID 126 (S): N 118.464 118.464 116.937 1.527 RESID 126 (S): HA 4.069 4.069 4.265 -0.196 RESID 126 (S): CA 62.846 62.846 61.921 0.925 RESID 126 (S): H 8.144 8.144 7.592 0.552 RESID 127 (I): N 124.705 124.705 120.665 4.040 RESID 127 (I): HA 3.681 3.681 4.186 -0.505 RESID 127 (I): CA 65.641 65.641 62.719 2.922 RESID 127 (I): CB 38.034 38.034 38.065 -0.031 RESID 127 (I): H 8.280 8.280 7.528 0.752 RESID 128 (K): N 119.907 119.907 120.824 -0.917 RESID 128 (K): CA 59.885 59.885 59.544 0.341 RESID 128 (K): CB 32.248 32.248 32.212 0.036 RESID 128 (K): H 7.741 7.741 7.969 -0.228 RESID 129 (I): N 118.807 118.807 117.818 0.989 RESID 129 (I): HA 4.107 4.107 3.733 0.374 RESID 129 (I): CA 64.392 64.392 64.465 -0.073 RESID 129 (I): CB 38.050 38.050 38.198 -0.148 RESID 129 (I): H 8.215 8.215 7.696 0.519 RESID 130 (T): N 117.328 117.328 114.544 2.784 RESID 130 (T): HA 3.921 3.921 3.811 0.110 RESID 130 (T): CA 68.210 68.210 66.056 2.154 RESID 130 (T): H 7.988 7.988 7.632 0.356 RESID 131 (E): N 118.968 118.968 121.851 -2.883 RESID 131 (E): HA 3.978 3.978 4.002 -0.024 RESID 131 (E): CA 59.600 59.600 59.085 0.515 RESID 131 (E): H 8.439 8.439 8.192 0.247 RESID 132 (E): N 118.712 118.712 118.112 0.600 RESID 132 (E): HA 4.226 4.226 4.315 -0.089 RESID 132 (E): CA 59.267 59.267 58.535 0.731 RESID 132 (E): CB 28.619 28.619 30.080 -1.461 RESID 132 (E): H 7.987 7.987 7.950 0.037 RESID 133 (V): N 120.060 120.060 119.499 0.561 RESID 133 (V): HA 3.867 3.867 4.101 -0.234 RESID 133 (V): CA 66.330 66.330 63.724 2.606 RESID 133 (V): CB 32.156 32.156 32.298 -0.142 RESID 133 (V): H 8.341 8.341 7.716 0.625 RESID 134 (I): N 119.699 119.699 117.970 1.729 RESID 134 (I): HA 3.860 3.860 4.039 -0.179 RESID 134 (I): CA 65.184 65.184 63.918 1.266 RESID 134 (I): CB 37.902 37.902 37.221 0.681 RESID 134 (I): H 8.331 8.331 8.048 0.283 RESID 135 (N): N 117.396 117.396 118.238 -0.842 RESID 135 (N): HA 4.675 4.675 4.438 0.237 RESID 135 (N): CA 55.505 55.505 56.429 -0.924 RESID 135 (N): CB 39.127 39.127 38.339 0.788 RESID 135 (N): H 8.318 8.318 8.629 -0.311 RESID 136 (T): N 111.419 111.419 112.772 -1.353 RESID 136 (T): HA 4.308 4.308 4.409 -0.101 RESID 136 (T): CA 63.872 63.872 65.430 -1.558 RESID 136 (T): CB 69.779 69.779 69.237 0.542 RESID 136 (T): H 8.006 8.006 7.556 0.450 RESID 137 (H): N 118.612 118.612 121.708 -3.096 RESID 137 (H): HA 4.703 4.703 4.178 0.525 RESID 137 (H): CA 56.460 56.460 58.717 -2.257 RESID 137 (H): CB 28.712 28.712 30.148 -1.436 RESID 137 (H): H 8.013 8.013 7.523 0.490 RESID 138 (H): N 118.709 118.709 116.597 2.112 RESID 138 (H): HA 4.826 4.826 4.330 0.496 RESID 138 (H): CA 55.514 55.514 59.075 -3.561 RESID 138 (H): CB 29.246 29.246 30.704 -1.458 RESID 138 (H): H 8.169 8.169 8.405 -0.236 RESID 139 (R): N 123.025 123.025 119.224 3.801 RESID 139 (R): HA 4.566 4.566 4.160 0.406 RESID 139 (R): CA 56.394 56.394 58.310 -1.916 RESID 139 (R): CB 31.021 31.021 30.900 0.121 RESID 139 (R): H 8.419 8.419 8.188 0.231 N HA C CA CB H RESID 9 (A): 4.433 0.089 ----- 0.355 -0.083 0.210 RESID 10 (M): 1.251 0.178 ----- -0.998 -0.166 0.322 RESID 11 (V): 3.944 0.056 ----- 1.324 -0.012 0.603 RESID 12 (I): -1.786 0.187 ----- 0.223 -0.744 0.179 RESID 13 (D): -0.659 -0.336 ----- 0.860 -1.524 0.300 RESID 14 (H): -1.846 0.029 ----- -0.171 -1.742 0.616 RESID 15 (I): 0.073 -0.107 ----- 1.383 1.185 0.544 RESID 16 (L): -3.494 0.721 ----- 1.064 ----- 0.682 RESID 17 (K): 0.248 0.060 ----- 0.600 0.449 0.052 RESID 18 (C): -0.438 0.034 ----- 0.747 -1.183 -0.481 RESID 19 (V): -1.003 -0.349 ----- 2.404 0.285 0.879 RESID 20 (F): 0.132 -0.139 ----- 1.863 0.383 -0.131 RESID 21 (D): -1.675 -0.085 ----- 0.282 -0.842 0.748 RESID 22 (K): -1.486 -0.000 ----- -0.350 -0.326 0.256 RESID 23 (I): -1.742 0.028 ----- 0.214 ----- 0.595 RESID 24 (C): 1.869 -0.250 ----- 2.858 -0.409 0.300 RESID 25 (K): -2.012 ----- ----- -0.896 0.087 0.450 RESID 26 (I): 0.860 0.078 ----- 1.403 -0.511 0.055 RESID 27 (G): 2.338 ----- ----- 0.356 ----- 0.912 RESID 28 (T): -1.969 -0.447 ----- 0.635 -0.080 0.656 RESID 29 (E): -0.607 ----- ----- -0.715 -0.841 0.490 RESID 30 (S): -1.354 0.311 ----- -0.794 ----- 0.349 RESID 31 (V): 1.090 0.226 ----- -0.670 0.800 0.165 RESID 32 (E): -0.095 0.183 ----- -1.226 -0.787 0.535 RESID 33 (A): 0.453 0.270 ----- 0.507 1.049 0.801 RESID 34 (G): -0.778 ----- ----- 0.633 ----- 0.500 RESID 35 (R): -1.254 -0.097 ----- 2.317 0.775 0.448 RESID 36 (L): -2.327 0.103 ----- -0.321 0.216 -0.534 RESID 37 (I): -0.828 0.296 ----- 0.128 0.596 0.180 RESID 38 (E): 1.450 0.335 ----- -1.318 -0.372 0.540 RESID 39 (L): 0.753 0.140 ----- 0.063 1.412 0.495 RESID 40 (S): 1.221 0.124 ----- -0.528 0.477 0.426 RESID 41 (Q): 1.965 0.129 ----- -1.002 -0.325 0.176 RESID 42 (E): 4.878 0.015 ----- 0.189 -2.188 -0.353 RESID 43 (G): -0.283 ----- ----- -0.461 ----- 0.252 RESID 44 (G): 1.270 ----- ----- 1.285 ----- 0.427 RESID 48 (G): ----- ----- ----- 1.490 ----- ----- RESID 49 (P): ----- -0.034 ----- 1.010 0.385 ----- RESID 50 (L): -1.351 0.016 ----- 0.182 0.193 0.308 RESID 51 (Y): -2.627 -0.018 ----- 0.462 0.151 -0.039 RESID 52 (F): -2.002 0.636 ----- 0.476 0.567 0.122 RESID 53 (V): -0.597 0.463 ----- 1.478 -0.013 0.631 RESID 54 (V): -3.709 -0.023 ----- -0.028 0.370 -0.003 RESID 55 (N): 0.875 -0.134 ----- 0.731 0.752 -0.230 RESID 56 (V): -1.100 0.299 ----- -0.498 -0.175 0.364 RESID 57 (I): -1.799 0.215 ----- 0.711 1.105 -0.262 RESID 58 (E): -2.461 0.106 ----- -1.464 ----- 0.305 RESID 59 (P): ----- 0.151 ----- 0.505 0.199 ----- RESID 60 (C): -2.898 0.080 ----- -0.195 -0.078 0.311 RESID 61 (K): 1.007 0.270 ----- -0.918 0.373 0.188 RESID 62 (K): -0.248 ----- ----- -1.189 -0.255 0.073 RESID 63 (F): 0.634 -0.135 ----- 1.032 -0.071 0.523 RESID 64 (S): -1.157 0.406 ----- 0.013 0.124 0.285 RESID 65 (E): 2.929 0.082 ----- 0.148 -1.028 0.169 RESID 66 (L): -0.909 0.259 ----- -0.100 0.599 0.404 RESID 67 (T): -4.329 0.115 ----- -1.308 1.141 0.252 RESID 68 (G): 0.695 ----- ----- 0.921 ----- 0.532 RESID 69 (L): -1.151 -0.321 ----- 0.660 -0.379 0.209 RESID 70 (V): -2.694 -0.019 ----- -1.046 0.008 0.044 RESID 71 (F): 3.269 -0.043 ----- -0.570 -0.965 -0.342 RESID 72 (Y): -0.547 -0.038 ----- -1.577 -1.557 0.029 RESID 73 (L): -0.844 -0.135 ----- 1.379 -1.958 0.103 RESID 74 (P): ----- -0.065 ----- 0.809 -0.810 ----- RESID 75 (T): -2.657 0.317 ----- -2.119 ----- -0.264 RESID 76 (D): 4.006 0.230 ----- 0.703 -1.571 0.892 RESID 77 (S): 0.408 0.109 ----- 0.618 0.428 -0.340 RESID 78 (G): 3.786 ----- ----- 1.337 ----- 0.819 RESID 79 (E): -0.143 0.002 ----- -0.740 -0.624 -0.157 RESID 80 (K): 1.015 0.068 ----- -0.505 0.421 -0.068 RESID 81 (M): 2.452 -0.013 ----- -1.757 0.466 0.443 RESID 82 (T): 1.120 0.161 ----- -1.080 0.786 0.370 RESID 83 (E): 2.408 0.083 ----- -0.606 -0.722 0.499 RESID 84 (S): 2.310 -0.276 ----- 1.077 ----- 0.276 RESID 85 (K): 0.499 -0.227 ----- 1.260 -0.286 -0.069 RESID 86 (S): -0.934 0.133 ----- 0.460 0.429 0.221 RESID 87 (V): 2.158 0.561 ----- 0.535 0.178 0.208 RESID 88 (L): 0.993 0.036 ----- 0.939 0.356 0.357 RESID 89 (K): 0.005 0.030 ----- 0.662 -0.241 0.777 RESID 90 (S): 0.394 0.057 ----- 1.304 ----- -0.193 RESID 91 (L): -1.037 -0.063 ----- 0.759 0.534 1.219 RESID 92 (T): -2.775 -0.049 ----- 0.849 1.277 0.747 RESID 93 (E): 0.154 ----- ----- -0.109 -0.262 -0.175 RESID 94 (K): 0.650 -0.056 ----- 0.899 -0.308 -0.167 RESID 95 (L): -3.577 -0.420 ----- 0.789 -0.395 0.522 RESID 96 (K): -0.573 -0.037 ----- 0.833 0.626 -0.651 RESID 97 (K): -3.286 -0.034 ----- 1.252 0.124 -0.021 RESID 98 (I): -4.619 0.138 ----- 0.336 -0.227 -0.560 RESID 99 (V): -2.978 0.086 ----- 0.022 0.050 0.378 RESID 100 (E): -2.378 -0.050 ----- -0.021 -1.179 -0.490 RESID 101 (L): -1.551 -0.246 ----- -0.639 -1.155 0.066 RESID 102 (I): 2.069 -0.764 ----- 2.831 ----- -0.709 RESID 103 (P): ----- 0.223 ----- 0.014 -0.067 ----- RESID 104 (S): -0.523 0.229 ----- -1.948 0.813 -0.401 RESID 105 (T): 1.764 -0.129 ----- -0.107 0.637 0.542 RESID 106 (S): -2.299 0.219 ----- -0.726 0.963 0.178 RESID 107 (S): -1.864 0.180 ----- -0.884 1.098 0.047 RESID 108 (A): 0.166 0.075 ----- -0.270 0.466 -0.033 RESID 109 (V): -4.523 0.013 ----- -1.416 ----- -0.481 RESID 110 (P): ----- 0.136 ----- 0.519 0.151 ----- RESID 111 (L): -1.529 -0.146 ----- 1.208 0.245 -0.066 RESID 112 (I): -2.550 -0.242 ----- 1.242 ----- -0.742 RESID 113 (G): -1.931 ----- ----- 0.596 ----- -0.147 RESID 114 (K): -1.008 0.176 ----- 0.323 ----- 0.393 RESID 115 (Y): -0.251 -0.262 ----- -0.208 ----- -0.092 RESID 116 (M): ----- ----- ----- ----- ----- 0.486 RESID 117 (L): -0.456 -0.076 ----- 1.456 -0.270 0.152 RESID 118 (F): -1.746 0.382 ----- -0.932 ----- 0.404 RESID 119 (T): 2.747 -0.119 ----- 1.172 0.286 0.143 RESID 120 (K): 0.541 -0.016 ----- 1.319 0.159 0.656 RESID 121 (E): 0.514 -0.015 ----- 0.930 -1.722 0.491 RESID 122 (F): 1.685 -0.197 ----- 1.101 -0.925 0.650 RESID 123 (V): 2.128 -0.131 ----- 1.046 0.798 -0.037 RESID 124 (E): -1.468 0.055 ----- 0.980 -0.457 0.434 RESID 125 (S): -0.725 0.305 ----- 0.948 0.523 0.302 RESID 126 (S): 1.527 -0.196 ----- 0.925 ----- 0.552 RESID 127 (I): 4.040 -0.505 ----- 2.922 -0.031 0.752 RESID 128 (K): -0.917 ----- ----- 0.341 0.036 -0.228 RESID 129 (I): 0.989 0.374 ----- -0.073 -0.148 0.519 RESID 130 (T): 2.784 0.110 ----- 2.154 ----- 0.356 RESID 131 (E): -2.883 -0.024 ----- 0.515 ----- 0.247 RESID 132 (E): 0.600 -0.089 ----- 0.731 -1.461 0.037 RESID 133 (V): 0.561 -0.234 ----- 2.606 -0.142 0.625 RESID 134 (I): 1.729 -0.179 ----- 1.266 0.681 0.283 RESID 135 (N): -0.842 0.237 ----- -0.924 0.788 -0.311 RESID 136 (T): -1.353 -0.101 ----- -1.558 0.542 0.450 RESID 137 (H): -3.096 0.525 ----- -2.257 -1.436 0.490 RESID 138 (H): 2.112 0.496 ----- -3.561 -1.458 -0.236 RESID 139 (R): 3.801 0.406 ----- -1.916 0.121 0.231 DATA CS_STAT_INFO N RMS: 2.043 ppm Count: 121 Average Difference: 0.188 +/- 2.043 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 131 Average Difference: -0.049 +/- 0.246 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: 1.148 ppm Count: 128 Average Difference: -0.249 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 0.773 ppm Count: 104 Average Difference: 0.065 +/- 0.774 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 123 Average Difference: -0.228 +/- 0.382 ppm