For BMRB entry 19807: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 122.718 0.956 RESID 2 (A): HA 4.262 4.262 5.133 -0.871 RESID 2 (A): CA 49.905 49.905 51.666 -1.762 RESID 2 (A): CB 16.707 16.707 20.935 -4.228 RESID 3 (E): N 120.007 120.007 120.074 -0.067 RESID 3 (E): HA 4.182 4.182 4.368 -0.186 RESID 3 (E): CA 53.993 53.993 56.330 -2.337 RESID 3 (E): CB 27.379 27.379 30.950 -3.571 RESID 4 (E): N 121.709 121.709 122.965 -1.256 RESID 4 (E): HA 4.288 4.288 4.326 -0.038 RESID 4 (E): CA 53.126 53.126 55.924 -2.798 RESID 4 (E): CB 28.453 28.453 30.518 -2.065 RESID 5 (E): N 124.201 124.201 121.597 2.604 RESID 5 (E): HA 4.069 4.069 4.363 -0.294 RESID 5 (E): CA 54.491 54.491 56.770 -2.279 RESID 5 (E): CB 30.450 30.450 31.242 -0.792 RESID 6 (D): N 127.838 127.838 125.148 2.690 RESID 6 (D): HA 4.667 4.667 4.736 -0.069 RESID 6 (D): CA 51.768 51.768 53.230 -1.462 RESID 6 (D): CB 40.407 40.407 42.631 -2.224 RESID 7 (F): N 129.423 129.423 124.099 5.324 RESID 7 (F): HA 3.372 3.372 3.473 -0.101 RESID 7 (F): CA 60.165 60.165 59.627 0.538 RESID 7 (F): CB 36.506 36.506 38.461 -1.955 RESID 8 (K): N 117.736 117.736 118.914 -1.178 RESID 8 (K): HA 3.485 3.485 4.036 -0.551 RESID 8 (K): CA 57.322 57.322 58.803 -1.482 RESID 8 (K): CB 28.874 28.874 32.888 -4.014 RESID 9 (T): N 117.018 117.018 116.913 0.105 RESID 9 (T): HA 3.747 3.747 4.143 -0.396 RESID 9 (T): CA 63.682 63.682 66.808 -3.126 RESID 9 (T): CB 65.715 65.715 68.509 -2.794 RESID 10 (F): N 123.333 123.333 121.409 1.924 RESID 10 (F): HA 4.082 4.082 4.476 -0.394 RESID 10 (F): CA 57.766 57.766 59.113 -1.347 RESID 10 (F): CB 34.910 34.910 37.620 -2.710 RESID 11 (L): N 121.781 121.781 121.016 0.765 RESID 11 (L): HA 2.811 2.811 3.245 -0.434 RESID 11 (L): CA 54.264 54.264 57.460 -3.196 RESID 11 (L): CB 38.576 38.576 41.442 -2.866 RESID 12 (Q): N 117.748 117.748 118.279 -0.531 RESID 12 (Q): HA 3.703 3.703 3.915 -0.212 RESID 12 (Q): CA 55.871 55.871 58.824 -2.953 RESID 12 (Q): CB 25.433 25.433 28.540 -3.107 RESID 13 (K): N 120.826 120.826 119.251 1.575 RESID 13 (K): HA 3.479 3.479 3.934 -0.455 RESID 13 (K): CA 56.725 56.725 59.011 -2.286 RESID 13 (K): CB 29.277 29.277 31.948 -2.671 RESID 14 (F): N 120.031 120.031 120.595 -0.564 RESID 14 (F): HA 3.951 3.951 4.525 -0.574 RESID 14 (F): CA 59.834 59.834 61.461 -1.627 RESID 14 (F): CB 38.029 38.029 39.143 -1.114 RESID 15 (T): N 102.008 102.008 108.117 -6.109 RESID 15 (T): HA 4.125 4.125 4.285 -0.160 RESID 15 (T): CA 59.674 59.674 63.888 -4.214 RESID 15 (T): CB 67.186 67.186 69.432 -2.246 RESID 16 (S): N 111.888 111.888 118.155 -6.267 RESID 16 (S): HA 4.149 4.149 5.014 -0.865 RESID 16 (S): CA 55.591 55.591 57.657 -2.066 RESID 16 (S): CB 62.059 62.059 64.074 -2.015 RESID 17 (S): N 115.534 115.534 115.855 -0.321 RESID 17 (S): HA 4.593 4.593 4.875 -0.282 RESID 17 (S): CA 53.397 53.397 58.519 -5.122 RESID 17 (S): CB 61.210 61.210 63.273 -2.063 RESID 18 (A): N 133.743 133.743 129.900 3.843 RESID 18 (A): HA 3.910 3.910 4.249 -0.339 RESID 18 (A): CA 52.774 52.774 56.198 -3.424 RESID 18 (A): CB 17.629 17.629 19.208 -1.579 RESID 19 (S): N 111.663 111.663 113.907 -2.244 RESID 19 (S): HA 4.226 4.226 4.296 -0.070 RESID 19 (S): CA 58.790 58.790 61.998 -3.208 RESID 19 (S): CB 59.603 59.603 62.874 -3.271 RESID 20 (F): N 124.209 124.209 124.176 0.033 RESID 20 (F): HA 4.178 4.178 4.264 -0.086 RESID 20 (F): CA 58.727 58.727 60.465 -1.738 RESID 20 (F): CB 36.641 36.641 38.800 -2.159 RESID 21 (Q): N 122.127 122.127 119.438 2.689 RESID 21 (Q): HA 3.329 3.329 3.752 -0.423 RESID 21 (Q): CA 57.559 57.559 59.344 -1.785 RESID 21 (Q): CB 24.851 24.851 28.263 -3.412 RESID 22 (Y): N 113.029 113.029 118.400 -5.371 RESID 22 (Y): HA 4.001 4.001 3.931 0.070 RESID 22 (Y): CA 59.862 59.862 61.145 -1.283 RESID 22 (Y): CB 36.171 36.171 38.122 -1.951 RESID 23 (S): N 113.015 113.015 112.834 0.181 RESID 23 (S): HA 4.448 4.448 4.331 0.117 RESID 23 (S): CA 57.971 57.971 60.143 -2.172 RESID 23 (S): CB 60.566 60.566 63.224 -2.658 RESID 24 (R): N 121.083 121.083 118.770 2.313 RESID 24 (R): HA 4.618 4.618 4.304 0.314 RESID 24 (R): CA 50.270 50.270 55.989 -5.719 RESID 24 (R): CB 27.106 27.106 31.056 -3.950 RESID 25 (I): N 118.505 118.505 119.919 -1.414 RESID 25 (I): HA 4.285 4.285 4.430 -0.145 RESID 25 (I): CA 57.702 57.702 60.839 -3.137 RESID 25 (I): CB 37.212 37.212 39.183 -1.971 RESID 26 (K): N 128.193 128.193 126.307 1.886 RESID 26 (K): HA 4.215 4.215 3.989 0.226 RESID 26 (K): CA 51.924 51.924 56.812 -4.888 RESID 26 (K): CB 28.959 28.959 33.244 -4.285 RESID 27 (F): N 120.181 120.181 116.539 3.642 RESID 27 (F): HA 4.418 4.418 4.969 -0.551 RESID 27 (F): CA 54.199 54.199 54.706 -0.507 RESID 27 (F): CB 37.893 37.893 38.849 -0.956 RESID 28 (P): HA 4.837 4.837 4.797 0.040 RESID 28 (P): CA 59.214 59.214 62.745 -3.531 RESID 28 (P): CB 31.351 31.351 33.471 -2.120 RESID 29 (L): N 119.900 119.900 118.057 1.843 RESID 29 (L): HA 4.161 4.161 4.517 -0.356 RESID 29 (L): CA 52.321 52.321 53.475 -1.154 RESID 29 (L): CB 38.895 38.895 44.440 -5.545 RESID 30 (K): N 118.355 118.355 120.089 -1.734 RESID 30 (K): HA 3.898 3.898 4.222 -0.324 RESID 30 (K): CA 57.617 57.617 58.009 -0.392 RESID 30 (K): CB 30.548 30.548 32.944 -2.396 RESID 31 (S): N 115.800 115.800 115.865 -0.065 RESID 31 (S): HA 4.955 4.955 4.830 0.125 RESID 31 (S): CA 53.576 53.576 55.431 -1.855 RESID 31 (S): CB 58.994 58.994 63.575 -4.581 RESID 32 (P): HA 4.838 4.838 4.562 0.276 RESID 32 (P): CA 59.702 59.702 63.117 -3.415 RESID 32 (P): CB 30.240 30.240 32.541 -2.301 RESID 33 (I): N 121.187 121.187 122.779 -1.592 RESID 33 (I): HA 4.159 4.159 4.056 0.103 RESID 33 (I): CA 59.546 59.546 62.443 -2.897 RESID 33 (I): CB 37.204 37.204 38.289 -1.085 RESID 34 (A): N 131.192 131.192 129.497 1.695 RESID 34 (A): HA 5.175 5.175 4.943 0.232 RESID 34 (A): CA 48.478 48.478 51.269 -2.791 RESID 34 (A): CB 18.696 18.696 20.494 -1.798 RESID 35 (L): N 121.586 121.586 121.859 -0.273 RESID 35 (L): HA 4.931 4.931 4.360 0.571 RESID 35 (L): CA 50.371 50.371 52.235 -1.864 RESID 35 (L): CB 43.103 43.103 43.959 -0.856 RESID 36 (L): N 121.259 121.259 118.701 2.558 RESID 36 (L): HA 4.667 4.667 4.591 0.076 RESID 36 (L): CA 51.624 51.624 53.291 -1.667 RESID 36 (L): CB 41.877 41.877 43.398 -1.521 RESID 37 (K): N 119.341 119.341 125.936 -6.595 RESID 37 (K): HA 4.308 4.308 4.088 0.220 RESID 37 (K): CA 54.143 54.143 56.396 -2.253 RESID 37 (K): CB 31.174 31.174 31.424 -0.250 RESID 38 (D): N 119.720 119.720 119.283 0.437 RESID 38 (D): HA 4.298 4.298 4.323 -0.025 RESID 38 (D): CA 53.519 53.519 55.304 -1.785 RESID 38 (D): CB 37.584 37.584 39.883 -2.300 RESID 39 (D): N 116.408 116.408 116.740 -0.332 RESID 39 (D): HA 4.361 4.361 4.775 -0.414 RESID 39 (D): CA 51.506 51.506 53.661 -2.155 RESID 39 (D): CB 37.297 37.297 41.634 -4.337 RESID 40 (G): N 108.598 108.598 109.448 -0.850 RESID 40 (G): CA 43.584 43.584 45.199 -1.615 RESID 41 (E): N 117.861 117.861 126.290 -8.429 RESID 41 (E): HA 4.450 4.450 4.334 0.116 RESID 41 (E): CA 54.511 54.511 55.833 -1.322 RESID 41 (E): CB 30.945 30.945 29.024 1.921 RESID 42 (T): N 119.928 119.928 114.213 5.715 RESID 42 (T): HA 4.194 4.194 4.528 -0.334 RESID 42 (T): CA 60.176 60.176 60.907 -0.731 RESID 42 (T): CB 66.163 66.163 70.266 -4.104 RESID 43 (E): N 125.102 125.102 124.176 0.926 RESID 43 (E): HA 4.893 4.893 4.425 0.468 RESID 43 (E): CA 53.090 53.090 55.891 -2.801 RESID 43 (E): CB 29.061 29.061 30.896 -1.835 RESID 44 (Q): N 124.959 124.959 120.154 4.805 RESID 44 (Q): HA 4.462 4.462 4.525 -0.063 RESID 44 (Q): CA 52.126 52.126 55.434 -3.308 RESID 44 (Q): CB 29.176 29.176 31.834 -2.658 RESID 45 (T): N 113.767 113.767 113.903 -0.136 RESID 45 (T): HA 5.634 5.634 5.463 0.171 RESID 45 (T): CA 56.385 56.385 59.899 -3.514 RESID 45 (T): CB 68.822 68.822 71.666 -2.844 RESID 46 (F): N 120.057 120.057 121.803 -1.746 RESID 46 (F): HA 4.805 4.805 4.949 -0.144 RESID 46 (F): CA 51.951 51.951 54.987 -3.037 RESID 46 (F): CB 38.493 38.493 42.939 -4.446 RESID 47 (P): HA 4.373 4.373 4.457 -0.084 RESID 47 (P): CA 60.066 60.066 62.818 -2.752 RESID 47 (P): CB 29.969 29.969 31.835 -1.866 RESID 48 (F): N 129.118 129.118 124.803 4.315 RESID 48 (F): HA 4.716 4.716 4.588 0.128 RESID 48 (F): CA 53.642 53.642 57.503 -3.861 RESID 48 (F): CB 34.495 34.495 40.385 -5.890 RESID 49 (T): N 113.109 113.109 117.361 -4.252 RESID 49 (T): HA 4.297 4.297 4.910 -0.613 RESID 49 (T): CA 58.197 58.197 59.798 -1.601 RESID 49 (T): CB 66.854 66.854 71.793 -4.939 RESID 50 (R): N 119.044 119.044 120.296 -1.252 RESID 50 (R): HA 2.456 2.456 4.249 -1.793 RESID 50 (R): CA 56.521 56.521 59.427 -2.906 RESID 50 (R): CB 28.315 28.315 30.191 -1.876 RESID 51 (E): N 120.630 120.630 115.626 5.004 RESID 51 (E): HA 4.196 4.196 4.136 0.060 RESID 51 (E): CA 54.701 54.701 57.646 -2.945 RESID 51 (E): CB 24.324 24.324 29.570 -5.246 RESID 52 (K): N 115.141 115.141 114.869 0.272 RESID 52 (K): HA 4.292 4.292 4.681 -0.389 RESID 52 (K): CA 53.187 53.187 55.345 -2.158 RESID 52 (K): CB 31.194 31.194 32.749 -1.555 RESID 53 (W): N 117.588 117.588 122.755 -5.167 RESID 53 (W): HA 4.282 4.282 4.990 -0.708 RESID 53 (W): CA 56.561 56.561 57.413 -0.852 RESID 53 (W): CB 28.574 28.574 31.388 -2.814 RESID 54 (A): N 131.231 131.231 126.080 5.151 RESID 54 (A): HA 4.222 4.222 4.186 0.036 RESID 54 (A): CA 47.138 47.138 50.276 -3.138 RESID 54 (A): CB 16.566 16.566 20.406 -3.840 RESID 55 (L): N 122.229 122.229 124.149 -1.920 RESID 55 (L): HA 3.636 3.636 4.234 -0.598 RESID 55 (L): CA 52.591 52.591 54.655 -2.064 RESID 55 (L): CB 38.885 38.885 41.983 -3.098 RESID 56 (L): N 124.239 124.239 120.098 4.141 RESID 56 (L): HA 4.376 4.376 4.475 -0.099 RESID 56 (L): CA 51.116 51.116 53.467 -2.351 RESID 56 (L): CB 42.152 42.152 46.214 -4.062 RESID 57 (D): N 118.843 118.843 119.288 -0.445 RESID 57 (D): HA 4.780 4.780 5.260 -0.480 RESID 57 (D): CA 48.825 48.825 52.976 -4.151 RESID 57 (D): CB 40.656 40.656 43.679 -3.023 RESID 58 (E): N 118.066 118.066 119.802 -1.736 RESID 58 (E): HA 3.732 3.732 4.142 -0.410 RESID 58 (E): CA 56.148 56.148 59.305 -3.157 RESID 58 (E): CB 27.179 27.179 29.403 -2.224 RESID 59 (E): N 116.745 116.745 117.386 -0.641 RESID 59 (E): HA 3.867 3.867 4.296 -0.429 RESID 59 (E): CA 55.484 55.484 57.342 -1.858 RESID 59 (E): CB 26.612 26.612 29.401 -2.789 RESID 60 (T): N 116.240 116.240 114.285 1.955 RESID 60 (T): HA 3.840 3.840 4.457 -0.617 RESID 60 (T): CA 63.401 63.401 64.479 -1.078 RESID 60 (T): CB 65.583 65.583 70.073 -4.490 RESID 61 (L): N 119.699 119.699 122.940 -3.241 RESID 61 (L): HA 3.711 3.711 4.318 -0.607 RESID 61 (L): CA 50.367 50.367 53.408 -3.041 RESID 61 (L): CB 37.650 37.650 39.345 -1.695 RESID 62 (K): N 119.750 119.750 122.374 -2.624 RESID 62 (K): HA 4.357 4.357 4.658 -0.301 RESID 62 (K): CA 52.658 52.658 54.719 -2.061 RESID 62 (K): CB 32.102 32.102 35.875 -3.773 RESID 63 (E): N 123.316 123.316 120.489 2.827 RESID 63 (E): HA 4.298 4.298 5.009 -0.711 RESID 63 (E): CA 53.975 53.975 55.492 -1.517 RESID 63 (E): CB 28.396 28.396 30.222 -1.826 RESID 64 (G): N 111.768 111.768 112.123 -0.355 RESID 64 (G): CA 43.464 43.464 45.641 -2.176 RESID 65 (R): N 119.868 119.868 118.885 0.983 RESID 65 (R): HA 5.097 5.097 5.272 -0.175 RESID 65 (R): CA 52.906 52.906 55.243 -2.337 RESID 65 (R): CB 30.411 30.411 34.265 -3.854 RESID 66 (T): N 119.750 119.750 117.729 2.021 RESID 66 (T): HA 4.633 4.633 4.739 -0.106 RESID 66 (T): CA 58.475 58.475 60.993 -2.518 RESID 66 (T): CB 68.567 68.567 71.068 -2.501 RESID 67 (T): N 120.448 120.448 118.402 2.046 RESID 67 (T): HA 4.693 4.693 4.916 -0.223 RESID 67 (T): CA 59.214 59.214 61.468 -2.254 RESID 67 (T): CB 67.414 67.414 70.175 -2.761 RESID 68 (E): N 125.400 125.400 126.875 -1.475 RESID 68 (E): HA 4.387 4.387 4.510 -0.123 RESID 68 (E): CA 52.859 52.859 55.644 -2.785 RESID 68 (E): CB 28.036 28.036 30.886 -2.850 RESID 69 (E): N 123.427 123.427 120.055 3.372 RESID 69 (E): HA 4.000 4.000 4.165 -0.165 RESID 69 (E): CA 56.050 56.050 58.411 -2.361 RESID 69 (E): CB 27.102 27.102 29.931 -2.829 RESID 70 (E): N 117.356 117.356 116.231 1.125 RESID 70 (E): HA 4.162 4.162 4.444 -0.282 RESID 70 (E): CA 54.531 54.531 56.288 -1.757 RESID 70 (E): CB 26.435 26.435 30.078 -3.643 RESID 71 (G): N 107.407 107.407 108.889 -1.482 RESID 71 (G): CA 42.704 42.704 44.458 -1.754 RESID 72 (G): N 109.557 109.557 107.738 1.819 RESID 72 (G): CA 42.340 42.340 45.329 -2.989 RESID 73 (T): N 118.184 118.184 118.825 -0.641 RESID 73 (T): HA 4.857 4.857 4.448 0.409 RESID 73 (T): CA 59.730 59.730 63.804 -4.074 RESID 73 (T): CB 67.574 67.574 68.807 -1.233 RESID 74 (Y): N 131.149 131.149 129.489 1.660 RESID 74 (Y): HA 4.168 4.168 3.903 0.265 RESID 74 (Y): CA 55.312 55.312 56.542 -1.230 RESID 74 (Y): CB 37.758 37.758 39.422 -1.664 RESID 75 (I): N 129.048 129.048 127.816 1.232 RESID 75 (I): HA 4.448 4.448 4.377 0.071 RESID 75 (I): CA 57.779 57.779 59.551 -1.772 RESID 75 (I): CB 38.479 38.479 40.469 -1.990 RESID 76 (S): N 121.904 121.904 117.872 4.032 RESID 76 (S): HA 5.030 5.030 5.042 -0.011 RESID 76 (S): CA 53.413 53.413 57.068 -3.655 RESID 76 (S): CB 61.927 61.927 65.412 -3.485 RESID 77 (H): N 118.440 118.440 117.427 1.013 RESID 77 (H): HA 5.014 5.014 4.731 0.283 RESID 77 (H): CA 50.688 50.688 54.240 -3.552 RESID 77 (H): CB 27.929 27.929 31.895 -3.966 RESID 78 (F): N 120.652 120.652 118.052 2.600 RESID 78 (F): HA 5.173 5.173 5.355 -0.182 RESID 78 (F): CA 56.232 56.232 56.667 -0.435 RESID 78 (F): CB 35.559 35.559 40.062 -4.503 RESID 79 (T): N 117.865 117.865 113.354 4.511 RESID 79 (T): HA 3.776 3.776 3.864 -0.088 RESID 79 (T): CA 59.561 59.561 62.087 -2.526 RESID 79 (T): CB 64.685 64.685 69.224 -4.539 RESID 80 (V): N 121.160 121.160 121.772 -0.612 RESID 80 (V): HA 4.068 4.068 4.286 -0.218 RESID 80 (V): CA 59.899 59.899 61.419 -1.520 RESID 80 (V): CB 32.895 32.895 33.888 -0.993 RESID 81 (N): N 128.181 128.181 126.680 1.501 RESID 81 (N): HA 4.875 4.875 4.890 -0.015 RESID 81 (N): CA 49.074 49.074 53.192 -4.118 RESID 81 (N): CB 36.209 36.209 38.809 -2.600 RESID 82 (E): N 121.769 121.769 124.327 -2.558 RESID 82 (E): HA 4.781 4.781 4.872 -0.091 RESID 82 (E): CA 51.861 51.861 53.200 -1.339 RESID 82 (E): CB 27.038 27.038 31.881 -4.843 RESID 83 (P): HA 4.209 4.209 4.484 -0.275 RESID 83 (P): CA 63.451 63.451 64.287 -0.836 RESID 83 (P): CB 29.466 29.466 32.091 -2.625 RESID 84 (A): N 113.294 113.294 117.311 -4.017 RESID 84 (A): HA 4.676 4.676 4.009 0.667 RESID 84 (A): CA 47.925 47.925 52.111 -4.186 RESID 84 (A): CB 17.610 17.610 19.273 -1.663 RESID 85 (H): N 119.622 119.622 115.988 3.634 RESID 85 (H): HA 5.579 5.579 4.950 0.629 RESID 85 (H): CA 52.829 52.829 54.566 -1.737 RESID 85 (H): CB 28.755 28.755 29.442 -0.687 RESID 86 (K): N 124.978 124.978 120.440 4.538 RESID 86 (K): HA 5.010 5.010 4.798 0.212 RESID 86 (K): CA 51.323 51.323 55.292 -3.969 RESID 86 (K): CB 34.290 34.290 35.144 -0.854 RESID 87 (E): N 119.737 119.737 118.453 1.284 RESID 87 (E): HA 5.601 5.601 5.425 0.176 RESID 87 (E): CA 52.704 52.704 54.693 -1.989 RESID 87 (E): CB 29.281 29.281 33.790 -4.509 RESID 88 (F): N 125.272 125.272 119.865 5.407 RESID 88 (F): HA 4.715 4.715 5.396 -0.681 RESID 88 (F): CA 53.663 53.663 56.837 -3.174 RESID 88 (F): CB 41.463 41.463 43.819 -2.356 RESID 89 (E): N 125.171 125.171 124.210 0.961 RESID 89 (E): HA 5.310 5.310 5.433 -0.123 RESID 89 (E): CA 51.795 51.795 54.913 -3.118 RESID 89 (E): CB 32.550 32.550 34.903 -2.353 RESID 90 (A): N 123.704 123.704 125.719 -2.015 RESID 90 (A): HA 5.367 5.367 5.054 0.313 RESID 90 (A): CA 46.881 46.881 50.089 -3.208 RESID 90 (A): CB 21.262 21.262 22.578 -1.316 RESID 91 (G): N 106.808 106.808 107.644 -0.836 RESID 91 (G): CA 43.188 43.188 45.897 -2.709 RESID 92 (Y): N 118.939 118.939 118.823 0.116 RESID 92 (Y): HA 4.733 4.733 5.366 -0.633 RESID 92 (Y): CA 54.409 54.409 58.529 -4.120 RESID 92 (Y): CB 36.373 36.373 39.737 -3.364 RESID 93 (D): N 121.558 121.558 120.500 1.058 RESID 93 (D): HA 4.314 4.314 4.554 -0.240 RESID 93 (D): CA 52.738 52.738 54.822 -2.084 RESID 93 (D): CB 39.069 39.069 41.842 -2.773 RESID 94 (E): N 119.338 119.338 119.679 -0.341 RESID 94 (E): HA 3.931 3.931 4.039 -0.108 RESID 94 (E): CA 55.269 55.269 57.798 -2.529 RESID 94 (E): CB 25.439 25.439 28.831 -3.392 RESID 95 (S): N 113.672 113.672 113.229 0.443 RESID 95 (S): HA 4.725 4.725 4.679 0.046 RESID 95 (S): CA 54.583 54.583 57.382 -2.799 RESID 95 (S): CB 62.698 62.698 65.491 -2.793 RESID 96 (E): N 122.863 122.863 121.439 1.424 RESID 96 (E): HA 4.432 4.432 4.528 -0.096 RESID 96 (E): CA 52.332 52.332 54.948 -2.616 RESID 96 (E): CB 26.104 26.104 28.901 -2.797 RESID 97 (P): HA 4.389 4.389 4.596 -0.207 RESID 97 (P): CA 61.454 61.454 62.298 -0.844 RESID 97 (P): CB 29.668 29.668 32.591 -2.923 RESID 98 (S): N 118.366 118.366 113.828 4.538 RESID 98 (S): HA 4.615 4.615 4.711 -0.096 RESID 98 (S): CA 57.502 57.502 58.248 -0.746 RESID 98 (S): CB 61.792 61.792 66.070 -4.278 RESID 99 (L): N 121.485 121.485 123.542 -2.057 RESID 99 (L): HA 5.180 5.180 5.146 0.034 RESID 99 (L): CA 51.593 51.593 54.284 -2.691 RESID 99 (L): CB 43.908 43.908 43.656 0.252 RESID 100 (R): N 125.811 125.811 126.950 -1.139 RESID 100 (R): HA 5.758 5.758 5.294 0.464 RESID 100 (R): CA 52.224 52.224 54.932 -2.708 RESID 100 (R): CB 31.740 31.740 33.313 -1.573 RESID 101 (V): N 124.952 124.952 126.032 -1.080 RESID 101 (V): HA 4.517 4.517 4.318 0.199 RESID 101 (V): CA 59.407 59.407 61.244 -1.837 RESID 101 (V): CB 33.087 33.087 33.667 -0.580 RESID 102 (V): N 126.668 126.668 127.669 -1.001 RESID 102 (V): HA 4.526 4.526 3.997 0.529 RESID 102 (V): CA 59.611 59.611 62.955 -3.344 RESID 102 (V): CB 30.749 30.749 32.097 -1.348 RESID 103 (F): N 124.322 124.322 127.872 -3.550 RESID 103 (F): HA 5.837 5.837 5.077 0.760 RESID 103 (F): CA 52.830 52.830 56.521 -3.691 RESID 103 (F): CB 40.252 40.252 42.729 -2.477 RESID 104 (E): N 120.891 120.891 119.609 1.282 RESID 104 (E): HA 5.198 5.198 5.142 0.056 RESID 104 (E): CA 52.919 52.919 54.660 -1.741 RESID 104 (E): CB 32.665 32.665 34.426 -1.761 RESID 105 (L): N 127.838 127.838 124.485 3.353 RESID 105 (L): HA 3.930 3.930 4.735 -0.805 RESID 105 (L): CA 50.966 50.966 53.922 -2.956 RESID 105 (L): CB 39.839 39.839 43.461 -3.622 RESID 106 (T): N 123.343 123.343 122.583 0.760 RESID 106 (T): HA 4.314 4.314 4.623 -0.309 RESID 106 (T): CA 59.122 59.122 60.995 -1.873 RESID 106 (T): CB 68.330 68.330 71.369 -3.039 RESID 107 (D): N 128.035 128.035 124.108 3.927 RESID 107 (D): HA 4.167 4.167 4.246 -0.079 RESID 107 (D): CA 52.595 52.595 55.076 -2.481 RESID 107 (D): CB 37.152 37.152 40.468 -3.317 RESID 108 (G): N 101.908 101.908 101.993 -0.085 RESID 108 (G): CA 43.613 43.613 45.209 -1.596 RESID 109 (K): N 120.810 120.810 120.323 0.487 RESID 109 (K): HA 4.453 4.453 4.822 -0.369 RESID 109 (K): CA 51.965 51.965 53.710 -1.745 RESID 109 (K): CB 34.435 34.435 34.076 0.359 RESID 110 (W): N 120.865 120.865 124.124 -3.259 RESID 110 (W): HA 4.270 4.270 5.092 -0.822 RESID 110 (W): CA 54.864 54.864 57.481 -2.617 RESID 110 (W): CB 25.142 25.142 30.550 -5.408 RESID 111 (Y): N 114.452 114.452 115.807 -1.355 RESID 111 (Y): HA 5.183 5.183 5.444 -0.261 RESID 111 (Y): CA 53.665 53.665 55.874 -2.209 RESID 111 (Y): CB 40.644 40.644 40.339 0.305 RESID 112 (V): N 120.454 120.454 123.898 -3.444 RESID 112 (V): HA 4.283 4.283 4.351 -0.068 RESID 112 (V): CA 57.745 57.745 62.454 -4.709 RESID 112 (V): CB 30.303 30.303 31.644 -1.341 RESID 113 (T): N 114.151 114.151 116.304 -2.153 RESID 113 (T): HA 4.544 4.544 4.464 0.080 RESID 113 (T): CA 57.806 57.806 61.515 -3.709 RESID 113 (T): CB 66.437 66.437 69.855 -3.418 RESID 114 (D): N 119.295 119.295 119.796 -0.501 RESID 114 (D): HA 5.159 5.159 4.860 0.299 RESID 114 (D): CA 51.066 51.066 53.613 -2.547 RESID 114 (D): CB 41.002 41.002 44.838 -3.836 RESID 115 (C): N 121.495 121.495 120.158 1.337 RESID 115 (C): HA 5.385 5.385 5.284 0.101 RESID 115 (C): CA 54.221 54.221 57.547 -3.326 RESID 115 (C): CB 28.511 28.511 30.757 -2.246 RESID 116 (Y): N 127.613 127.613 124.551 3.062 RESID 116 (Y): HA 4.899 4.899 4.924 -0.025 RESID 116 (Y): CA 55.090 55.090 58.360 -3.270 RESID 116 (Y): CB 39.100 39.100 42.660 -3.560 RESID 117 (N): N 126.273 126.273 123.146 3.127 RESID 117 (N): HA 4.670 4.670 5.182 -0.512 RESID 117 (N): CA 49.626 49.626 52.736 -3.110 RESID 117 (N): CB 39.486 39.486 42.213 -2.727 RESID 118 (D): N 124.842 124.842 121.398 3.444 RESID 118 (D): HA 4.060 4.060 4.607 -0.547 RESID 118 (D): CA 53.561 53.561 55.791 -2.230 RESID 118 (D): CB 38.607 38.607 40.153 -1.546 RESID 119 (W): N 121.403 121.403 120.331 1.072 RESID 119 (W): HA 4.004 4.004 4.092 -0.088 RESID 119 (W): CA 58.514 58.514 59.772 -1.258 RESID 119 (W): CB 27.109 27.109 29.480 -2.371 RESID 120 (Y): N 115.842 115.842 113.372 2.470 RESID 120 (Y): HA 4.808 4.808 4.653 0.155 RESID 120 (Y): CB 34.971 34.971 36.892 -1.921 RESID 121 (N): N 115.229 115.229 118.913 -3.684 RESID 121 (N): HA 4.825 4.825 4.622 0.203 RESID 121 (N): CA 50.580 50.580 53.044 -2.464 RESID 121 (N): CB 37.735 37.735 39.410 -1.675 RESID 122 (F): N 116.514 116.514 117.983 -1.469 RESID 122 (F): HA 4.692 4.692 4.339 0.353 RESID 122 (F): CA 56.903 56.903 60.105 -3.202 RESID 122 (F): CB 37.008 37.008 39.055 -2.047 RESID 123 (D): N 116.397 116.397 120.901 -4.504 RESID 123 (D): HA 4.629 4.629 4.629 0.000 RESID 123 (D): CA 51.135 51.135 54.889 -3.754 RESID 123 (D): CB 38.284 38.284 40.499 -2.215 RESID 124 (L): N 127.948 127.948 121.837 6.111 RESID 124 (L): HA 4.380 4.380 4.885 -0.505 RESID 124 (L): CA 50.866 50.866 50.808 0.058 RESID 124 (L): CB 40.630 40.630 43.941 -3.311 RESID 125 (P): HA 4.526 4.526 4.821 -0.295 RESID 125 (P): CA 59.738 59.738 61.772 -2.034 RESID 125 (P): CB 29.914 29.914 32.709 -2.796 RESID 126 (I): N 124.581 124.581 121.969 2.612 RESID 126 (I): HA 3.522 3.522 3.472 0.050 RESID 126 (I): CA 62.994 62.994 64.480 -1.486 RESID 126 (I): CB 35.641 35.641 37.377 -1.736 RESID 127 (N): N 115.351 115.351 117.479 -2.128 RESID 127 (N): HA 4.510 4.510 4.453 0.057 RESID 127 (N): CA 52.066 52.066 55.540 -3.474 RESID 127 (N): CB 34.765 34.765 38.395 -3.630 RESID 128 (E): N 117.871 117.871 117.485 0.386 RESID 128 (E): HA 4.580 4.580 4.334 0.246 RESID 128 (E): CA 53.200 53.200 55.999 -2.799 RESID 128 (E): CB 27.574 27.574 30.051 -2.477 RESID 129 (L): N 125.598 125.598 123.376 2.222 RESID 129 (L): HA 3.929 3.929 4.096 -0.167 RESID 129 (L): CA 56.888 56.888 57.821 -0.933 RESID 129 (L): CB 38.579 38.579 42.025 -3.446 RESID 130 (E): N 118.323 118.323 117.397 0.926 RESID 130 (E): HA 3.805 3.805 3.981 -0.176 RESID 130 (E): CA 57.956 57.956 59.304 -1.348 RESID 130 (E): CB 25.754 25.754 29.175 -3.421 RESID 131 (E): N 119.505 119.505 119.176 0.329 RESID 131 (E): HA 4.003 4.003 4.202 -0.199 RESID 131 (E): CA 56.386 56.386 59.471 -3.085 RESID 131 (E): CB 26.260 26.260 29.701 -3.441 RESID 132 (T): N 120.951 120.951 116.932 4.019 RESID 132 (T): HA 4.446 4.446 4.191 0.255 RESID 132 (T): CA 65.573 65.573 66.714 -1.141 RESID 132 (T): CB 65.206 65.206 68.582 -3.376 RESID 133 (I): N 122.408 122.408 120.949 1.459 RESID 133 (I): HA 3.497 3.497 3.867 -0.370 RESID 133 (I): CA 62.995 62.995 65.333 -2.338 RESID 133 (I): CB 35.865 35.865 37.895 -2.030 RESID 134 (Q): N 117.338 117.338 119.291 -1.953 RESID 134 (Q): HA 3.833 3.833 4.010 -0.177 RESID 134 (Q): CA 56.392 56.392 58.614 -2.222 RESID 134 (Q): CB 25.301 25.301 27.904 -2.603 RESID 135 (A): N 124.525 124.525 122.892 1.633 RESID 135 (A): HA 4.047 4.047 4.288 -0.241 RESID 135 (A): CA 52.691 52.691 54.703 -2.012 RESID 135 (A): CB 15.340 15.340 18.559 -3.219 RESID 136 (V): N 122.904 122.904 117.639 5.265 RESID 136 (V): HA 2.608 2.608 2.990 -0.382 RESID 136 (V): CA 63.846 63.846 64.630 -0.784 RESID 136 (V): CB 28.638 28.638 30.650 -2.012 RESID 137 (Q): N 118.061 118.061 116.367 1.694 RESID 137 (Q): HA 3.927 3.927 4.012 -0.085 RESID 137 (Q): CA 55.968 55.968 58.748 -2.780 RESID 137 (Q): CB 24.495 24.495 28.213 -3.718 RESID 138 (E): N 120.790 120.790 121.213 -0.423 RESID 138 (E): HA 4.045 4.045 4.006 0.039 RESID 138 (E): CA 56.867 56.867 59.520 -2.653 RESID 138 (E): CB 26.541 26.541 29.239 -2.698 RESID 139 (E): N 121.226 121.226 118.876 2.350 RESID 139 (E): HA 4.182 4.182 4.023 0.159 RESID 139 (E): CA 56.721 56.721 59.237 -2.517 RESID 139 (E): CB 25.841 25.841 29.443 -3.602 RESID 140 (N): N 120.529 120.529 118.145 2.384 RESID 140 (N): HA 4.458 4.458 4.472 -0.014 RESID 140 (N): CA 52.297 52.297 55.850 -3.553 RESID 140 (N): CB 34.807 34.807 37.984 -3.177 RESID 141 (K): N 121.169 121.169 120.962 0.207 RESID 141 (K): HA 4.064 4.064 4.091 -0.027 RESID 141 (K): CA 56.993 56.993 59.789 -2.796 RESID 141 (K): CB 29.629 29.629 32.287 -2.658 RESID 142 (A): N 120.854 120.854 120.498 0.356 RESID 142 (A): HA 4.168 4.168 4.179 -0.011 RESID 142 (A): CA 52.204 52.204 54.589 -2.385 RESID 142 (A): CB 15.449 15.449 18.533 -3.084 RESID 143 (F): N 120.133 120.133 120.544 -0.411 RESID 143 (F): HA 4.181 4.181 4.229 -0.048 RESID 143 (F): CA 58.667 58.667 60.747 -2.080 RESID 143 (F): CB 36.480 36.480 39.910 -3.430 RESID 144 (E): N 118.965 118.965 119.278 -0.313 RESID 144 (E): HA 3.785 3.785 4.220 -0.435 RESID 144 (E): CA 56.663 56.663 59.009 -2.346 RESID 144 (E): CB 27.140 27.140 29.194 -2.054 RESID 145 (E): N 116.830 116.830 118.870 -2.040 RESID 145 (E): HA 3.916 3.916 4.189 -0.273 RESID 145 (E): CA 56.276 56.276 58.511 -2.235 RESID 145 (E): CB 27.198 27.198 29.927 -2.729 RESID 146 (L): N 116.089 116.089 116.765 -0.676 RESID 146 (L): HA 4.031 4.031 4.466 -0.435 RESID 146 (L): CA 52.862 52.862 54.845 -1.983 RESID 146 (L): CB 40.904 40.904 44.438 -3.534 RESID 147 (H): N 115.784 115.784 118.687 -2.903 RESID 147 (H): HA 5.004 5.004 4.827 0.177 RESID 147 (H): CA 48.853 48.853 53.188 -4.335 RESID 147 (H): CB 25.848 25.848 30.216 -4.368 N HA C CA CB H RESID 3 (E): -0.067 -0.186 ----- -2.337 -3.571 ----- RESID 4 (E): -1.256 -0.038 ----- -2.798 -2.065 ----- RESID 5 (E): 2.604 -0.294 ----- -2.279 -0.792 ----- RESID 6 (D): 2.690 -0.069 ----- -1.462 -2.224 ----- RESID 7 (F): 5.324 -0.101 ----- 0.538 -1.955 ----- RESID 8 (K): -1.178 -0.551 ----- -1.482 -4.014 ----- RESID 9 (T): 0.105 -0.396 ----- -3.126 -2.794 ----- RESID 10 (F): 1.924 -0.394 ----- -1.347 -2.710 ----- RESID 11 (L): 0.765 -0.434 ----- -3.196 -2.866 ----- RESID 12 (Q): -0.531 -0.212 ----- -2.953 -3.107 ----- RESID 13 (K): 1.575 -0.455 ----- -2.286 -2.671 ----- RESID 14 (F): -0.564 -0.574 ----- -1.627 -1.114 ----- RESID 15 (T): -6.109 -0.160 ----- -4.214 -2.246 ----- RESID 16 (S): -6.267 -0.865 ----- -2.066 -2.015 ----- RESID 17 (S): -0.321 -0.282 ----- -5.122 -2.063 ----- RESID 18 (A): 3.843 -0.339 ----- -3.424 -1.579 ----- RESID 19 (S): -2.244 -0.070 ----- -3.208 -3.271 ----- RESID 20 (F): 0.033 -0.086 ----- -1.738 -2.159 ----- RESID 21 (Q): 2.689 -0.423 ----- -1.785 -3.412 ----- RESID 22 (Y): -5.371 0.070 ----- -1.283 -1.951 ----- RESID 23 (S): 0.181 0.117 ----- -2.172 -2.658 ----- RESID 24 (R): 2.313 0.314 ----- -5.719 -3.950 ----- RESID 25 (I): -1.414 -0.145 ----- -3.137 -1.971 ----- RESID 26 (K): 1.886 0.226 ----- -4.888 -4.285 ----- RESID 27 (F): 3.642 -0.551 ----- -0.507 -0.956 ----- RESID 28 (P): ----- 0.040 ----- -3.531 -2.120 ----- RESID 29 (L): 1.843 -0.356 ----- -1.154 -5.545 ----- RESID 30 (K): -1.734 -0.324 ----- -0.392 -2.396 ----- RESID 31 (S): -0.065 0.125 ----- -1.855 -4.581 ----- RESID 32 (P): ----- 0.276 ----- -3.415 -2.301 ----- RESID 33 (I): -1.592 0.103 ----- -2.897 -1.085 ----- RESID 34 (A): 1.695 0.232 ----- -2.791 -1.798 ----- RESID 35 (L): -0.273 0.571 ----- -1.864 -0.856 ----- RESID 36 (L): 2.558 0.076 ----- -1.667 -1.521 ----- RESID 37 (K): -6.595 0.220 ----- -2.253 -0.250 ----- RESID 38 (D): 0.437 -0.025 ----- -1.785 -2.300 ----- RESID 39 (D): -0.332 -0.414 ----- -2.155 -4.337 ----- RESID 40 (G): -0.850 ----- ----- -1.615 ----- ----- RESID 41 (E): -8.429 0.116 ----- -1.322 1.921 ----- RESID 42 (T): 5.715 -0.334 ----- -0.731 -4.104 ----- RESID 43 (E): 0.926 0.468 ----- -2.801 -1.835 ----- RESID 44 (Q): 4.805 -0.063 ----- -3.308 -2.658 ----- RESID 45 (T): -0.136 0.171 ----- -3.514 -2.844 ----- RESID 46 (F): -1.746 -0.144 ----- -3.037 -4.446 ----- RESID 47 (P): ----- -0.084 ----- -2.752 -1.866 ----- RESID 48 (F): 4.315 0.128 ----- -3.861 -5.890 ----- RESID 49 (T): -4.252 -0.613 ----- -1.601 -4.939 ----- RESID 50 (R): -1.252 -1.793 ----- -2.906 -1.876 ----- RESID 51 (E): 5.004 0.060 ----- -2.945 -5.246 ----- RESID 52 (K): 0.272 -0.389 ----- -2.158 -1.555 ----- RESID 53 (W): -5.167 -0.708 ----- -0.852 -2.814 ----- RESID 54 (A): 5.151 0.036 ----- -3.138 -3.840 ----- RESID 55 (L): -1.920 -0.598 ----- -2.064 -3.098 ----- RESID 56 (L): 4.141 -0.099 ----- -2.351 -4.062 ----- RESID 57 (D): -0.445 -0.480 ----- -4.151 -3.023 ----- RESID 58 (E): -1.736 -0.410 ----- -3.157 -2.224 ----- RESID 59 (E): -0.641 -0.429 ----- -1.858 -2.789 ----- RESID 60 (T): 1.955 -0.617 ----- -1.078 -4.490 ----- RESID 61 (L): -3.241 -0.607 ----- -3.041 -1.695 ----- RESID 62 (K): -2.624 -0.301 ----- -2.061 -3.773 ----- RESID 63 (E): 2.827 -0.711 ----- -1.517 -1.826 ----- RESID 64 (G): -0.355 ----- ----- -2.176 ----- ----- RESID 65 (R): 0.983 -0.175 ----- -2.337 -3.854 ----- RESID 66 (T): 2.021 -0.106 ----- -2.518 -2.501 ----- RESID 67 (T): 2.046 -0.223 ----- -2.254 -2.761 ----- RESID 68 (E): -1.475 -0.123 ----- -2.785 -2.850 ----- RESID 69 (E): 3.372 -0.165 ----- -2.361 -2.829 ----- RESID 70 (E): 1.125 -0.282 ----- -1.757 -3.643 ----- RESID 71 (G): -1.482 ----- ----- -1.754 ----- ----- RESID 72 (G): 1.819 ----- ----- -2.989 ----- ----- RESID 73 (T): -0.641 0.409 ----- -4.074 -1.233 ----- RESID 74 (Y): 1.660 0.265 ----- -1.230 -1.664 ----- RESID 75 (I): 1.232 0.071 ----- -1.772 -1.990 ----- RESID 76 (S): 4.032 -0.011 ----- -3.655 -3.485 ----- RESID 77 (H): 1.013 0.283 ----- -3.552 -3.966 ----- RESID 78 (F): 2.600 -0.182 ----- -0.435 -4.503 ----- RESID 79 (T): 4.511 -0.088 ----- -2.526 -4.539 ----- RESID 80 (V): -0.612 -0.218 ----- -1.520 -0.993 ----- RESID 81 (N): 1.501 -0.015 ----- -4.118 -2.600 ----- RESID 82 (E): -2.558 -0.091 ----- -1.339 -4.843 ----- RESID 83 (P): ----- -0.275 ----- -0.836 -2.625 ----- RESID 84 (A): -4.017 0.667 ----- -4.186 -1.663 ----- RESID 85 (H): 3.634 0.629 ----- -1.737 -0.687 ----- RESID 86 (K): 4.538 0.212 ----- -3.969 -0.854 ----- RESID 87 (E): 1.284 0.176 ----- -1.989 -4.509 ----- RESID 88 (F): 5.407 -0.681 ----- -3.174 -2.356 ----- RESID 89 (E): 0.961 -0.123 ----- -3.118 -2.353 ----- RESID 90 (A): -2.015 0.313 ----- -3.208 -1.316 ----- RESID 91 (G): -0.836 ----- ----- -2.709 ----- ----- RESID 92 (Y): 0.116 -0.633 ----- -4.120 -3.364 ----- RESID 93 (D): 1.058 -0.240 ----- -2.084 -2.773 ----- RESID 94 (E): -0.341 -0.108 ----- -2.529 -3.392 ----- RESID 95 (S): 0.443 0.046 ----- -2.799 -2.793 ----- RESID 96 (E): 1.424 -0.096 ----- -2.616 -2.797 ----- RESID 97 (P): ----- -0.207 ----- -0.844 -2.923 ----- RESID 98 (S): 4.538 -0.096 ----- -0.746 -4.278 ----- RESID 99 (L): -2.057 0.034 ----- -2.691 0.252 ----- RESID 100 (R): -1.139 0.464 ----- -2.708 -1.573 ----- RESID 101 (V): -1.080 0.199 ----- -1.837 -0.580 ----- RESID 102 (V): -1.001 0.529 ----- -3.344 -1.348 ----- RESID 103 (F): -3.550 0.760 ----- -3.691 -2.477 ----- RESID 104 (E): 1.282 0.056 ----- -1.741 -1.761 ----- RESID 105 (L): 3.353 -0.805 ----- -2.956 -3.622 ----- RESID 106 (T): 0.760 -0.309 ----- -1.873 -3.039 ----- RESID 107 (D): 3.927 -0.079 ----- -2.481 -3.317 ----- RESID 108 (G): -0.085 ----- ----- -1.596 ----- ----- RESID 109 (K): 0.487 -0.369 ----- -1.745 0.359 ----- RESID 110 (W): -3.259 -0.822 ----- -2.617 -5.408 ----- RESID 111 (Y): -1.355 -0.261 ----- -2.209 0.305 ----- RESID 112 (V): -3.444 -0.068 ----- -4.709 -1.341 ----- RESID 113 (T): -2.153 0.080 ----- -3.709 -3.418 ----- RESID 114 (D): -0.501 0.299 ----- -2.547 -3.836 ----- RESID 115 (C): 1.337 0.101 ----- -3.326 -2.246 ----- RESID 116 (Y): 3.062 -0.025 ----- -3.270 -3.560 ----- RESID 117 (N): 3.127 -0.512 ----- -3.110 -2.727 ----- RESID 118 (D): 3.444 -0.547 ----- -2.230 -1.546 ----- RESID 119 (W): 1.072 -0.088 ----- -1.258 -2.371 ----- RESID 120 (Y): 2.470 0.155 ----- ----- -1.921 ----- RESID 121 (N): -3.684 0.203 ----- -2.464 -1.675 ----- RESID 122 (F): -1.469 0.353 ----- -3.202 -2.047 ----- RESID 123 (D): -4.504 0.000 ----- -3.754 -2.215 ----- RESID 124 (L): 6.111 -0.505 ----- 0.058 -3.311 ----- RESID 125 (P): ----- -0.295 ----- -2.034 -2.796 ----- RESID 126 (I): 2.612 0.050 ----- -1.486 -1.736 ----- RESID 127 (N): -2.128 0.057 ----- -3.474 -3.630 ----- RESID 128 (E): 0.386 0.246 ----- -2.799 -2.477 ----- RESID 129 (L): 2.222 -0.167 ----- -0.933 -3.446 ----- RESID 130 (E): 0.926 -0.176 ----- -1.348 -3.421 ----- RESID 131 (E): 0.329 -0.199 ----- -3.085 -3.441 ----- RESID 132 (T): 4.019 0.255 ----- -1.141 -3.376 ----- RESID 133 (I): 1.459 -0.370 ----- -2.338 -2.030 ----- RESID 134 (Q): -1.953 -0.177 ----- -2.222 -2.603 ----- RESID 135 (A): 1.633 -0.241 ----- -2.012 -3.219 ----- RESID 136 (V): 5.265 -0.382 ----- -0.784 -2.012 ----- RESID 137 (Q): 1.694 -0.085 ----- -2.780 -3.718 ----- RESID 138 (E): -0.423 0.039 ----- -2.653 -2.698 ----- RESID 139 (E): 2.350 0.159 ----- -2.517 -3.602 ----- RESID 140 (N): 2.384 -0.014 ----- -3.553 -3.177 ----- RESID 141 (K): 0.207 -0.027 ----- -2.796 -2.658 ----- RESID 142 (A): 0.356 -0.011 ----- -2.385 -3.084 ----- RESID 143 (F): -0.411 -0.048 ----- -2.080 -3.430 ----- RESID 144 (E): -0.313 -0.435 ----- -2.346 -2.054 ----- RESID 145 (E): -2.040 -0.273 ----- -2.235 -2.729 ----- RESID 146 (L): -0.676 -0.435 ----- -1.983 -3.534 ----- RESID 147 (H): -2.903 0.177 ----- -4.335 -4.368 ----- DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 140 Average Difference: -0.407 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 140 Average Difference: 0.130 +/- 0.353 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: 2.649 ppm Count: 145 Average Difference: 2.435 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 2.958 ppm Count: 140 Average Difference: 2.681 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 122.708 0.966 RESID 2 (A): HA 4.262 4.262 4.436 -0.174 RESID 2 (A): CA 49.905 49.905 51.901 -1.996 RESID 2 (A): CB 16.707 16.707 19.706 -2.998 RESID 3 (E): N 120.007 120.007 121.070 -1.063 RESID 3 (E): HA 4.182 4.182 4.202 -0.020 RESID 3 (E): CA 53.993 53.993 56.307 -2.314 RESID 3 (E): CB 27.379 27.379 28.585 -1.206 RESID 4 (E): N 121.709 121.709 125.269 -3.560 RESID 4 (E): HA 4.288 4.288 4.638 -0.350 RESID 4 (E): CA 53.126 53.126 55.056 -1.930 RESID 4 (E): CB 28.453 28.453 30.957 -2.504 RESID 5 (E): N 124.201 124.201 120.589 3.612 RESID 5 (E): HA 4.069 4.069 4.413 -0.344 RESID 5 (E): CA 54.491 54.491 56.565 -2.074 RESID 5 (E): CB 30.450 30.450 31.095 -0.644 RESID 6 (D): N 127.838 127.838 122.676 5.162 RESID 6 (D): HA 4.667 4.667 4.935 -0.268 RESID 6 (D): CA 51.768 51.768 52.113 -0.345 RESID 6 (D): CB 40.407 40.407 43.546 -3.139 RESID 7 (F): N 129.423 129.423 122.323 7.100 RESID 7 (F): HA 3.372 3.372 3.540 -0.168 RESID 7 (F): CA 60.165 60.165 60.196 -0.031 RESID 7 (F): CB 36.506 36.506 38.654 -2.147 RESID 8 (K): N 117.736 117.736 118.597 -0.861 RESID 8 (K): HA 3.485 3.485 3.680 -0.195 RESID 8 (K): CA 57.322 57.322 58.574 -1.252 RESID 8 (K): CB 28.874 28.874 32.552 -3.678 RESID 9 (T): N 117.018 117.018 116.776 0.242 RESID 9 (T): HA 3.747 3.747 3.923 -0.176 RESID 9 (T): CA 63.682 63.682 66.516 -2.834 RESID 9 (T): CB 65.715 65.715 68.776 -3.061 RESID 10 (F): N 123.333 123.333 121.366 1.967 RESID 10 (F): HA 4.082 4.082 4.340 -0.258 RESID 10 (F): CA 57.766 57.766 60.042 -2.276 RESID 10 (F): CB 34.910 34.910 37.548 -2.638 RESID 11 (L): N 121.781 121.781 120.719 1.062 RESID 11 (L): HA 2.811 2.811 3.270 -0.459 RESID 11 (L): CA 54.264 54.264 57.499 -3.235 RESID 11 (L): CB 38.576 38.576 41.484 -2.908 RESID 12 (Q): N 117.748 117.748 118.895 -1.147 RESID 12 (Q): HA 3.703 3.703 3.832 -0.129 RESID 12 (Q): CA 55.871 55.871 58.833 -2.962 RESID 12 (Q): CB 25.433 25.433 28.501 -3.068 RESID 13 (K): N 120.826 120.826 119.078 1.748 RESID 13 (K): HA 3.479 3.479 3.708 -0.229 RESID 13 (K): CA 56.725 56.725 58.822 -2.098 RESID 13 (K): CB 29.277 29.277 31.548 -2.271 RESID 14 (F): N 120.031 120.031 120.704 -0.673 RESID 14 (F): HA 3.951 3.951 4.431 -0.480 RESID 14 (F): CA 59.834 59.834 61.172 -1.338 RESID 14 (F): CB 38.029 38.029 39.168 -1.139 RESID 15 (T): N 102.008 102.008 109.988 -7.980 RESID 15 (T): HA 4.125 4.125 4.295 -0.170 RESID 15 (T): CA 59.674 59.674 63.723 -4.049 RESID 15 (T): CB 67.186 67.186 68.449 -1.263 RESID 16 (S): N 111.888 111.888 114.723 -2.835 RESID 16 (S): HA 4.149 4.149 4.731 -0.582 RESID 16 (S): CA 55.591 55.591 57.097 -1.506 RESID 16 (S): CB 62.059 62.059 63.886 -1.827 RESID 17 (S): N 115.534 115.534 117.662 -2.128 RESID 17 (S): HA 4.593 4.593 4.949 -0.356 RESID 17 (S): CA 53.397 53.397 58.064 -4.667 RESID 17 (S): CB 61.210 61.210 64.941 -3.731 RESID 18 (A): N 133.743 133.743 130.951 2.792 RESID 18 (A): HA 3.910 3.910 4.097 -0.187 RESID 18 (A): CA 52.774 52.774 56.178 -3.404 RESID 18 (A): CB 17.629 17.629 19.148 -1.519 RESID 19 (S): N 111.663 111.663 114.384 -2.721 RESID 19 (S): HA 4.226 4.226 4.326 -0.100 RESID 19 (S): CA 58.790 58.790 61.780 -2.990 RESID 19 (S): CB 59.603 59.603 63.074 -3.470 RESID 20 (F): N 124.209 124.209 121.195 3.014 RESID 20 (F): HA 4.178 4.178 4.251 -0.073 RESID 20 (F): CA 58.727 58.727 60.551 -1.824 RESID 20 (F): CB 36.641 36.641 38.846 -2.205 RESID 21 (Q): N 122.127 122.127 118.810 3.317 RESID 21 (Q): HA 3.329 3.329 3.689 -0.360 RESID 21 (Q): CA 57.559 57.559 59.071 -1.512 RESID 21 (Q): CB 24.851 24.851 28.433 -3.582 RESID 22 (Y): N 113.029 113.029 119.198 -6.169 RESID 22 (Y): HA 4.001 4.001 4.043 -0.042 RESID 22 (Y): CA 59.862 59.862 60.725 -0.863 RESID 22 (Y): CB 36.171 36.171 38.352 -2.181 RESID 23 (S): N 113.015 113.015 113.880 -0.865 RESID 23 (S): HA 4.448 4.448 4.399 0.049 RESID 23 (S): CA 57.971 57.971 60.535 -2.564 RESID 23 (S): CB 60.566 60.566 62.786 -2.220 RESID 24 (R): N 121.083 121.083 119.907 1.176 RESID 24 (R): HA 4.618 4.618 4.574 0.043 RESID 24 (R): CA 50.270 50.270 55.158 -4.888 RESID 24 (R): CB 27.106 27.106 31.744 -4.638 RESID 25 (I): N 118.505 118.505 120.059 -1.554 RESID 25 (I): HA 4.285 4.285 4.733 -0.448 RESID 25 (I): CA 57.702 57.702 60.475 -2.773 RESID 25 (I): CB 37.212 37.212 40.353 -3.141 RESID 26 (K): N 128.193 128.193 128.109 0.084 RESID 26 (K): HA 4.215 4.215 4.023 0.192 RESID 26 (K): CA 51.924 51.924 56.010 -4.086 RESID 26 (K): CB 28.959 28.959 33.399 -4.440 RESID 27 (F): N 120.181 120.181 119.503 0.678 RESID 27 (F): HA 4.418 4.418 5.092 -0.674 RESID 27 (F): CA 54.199 54.199 53.642 0.557 RESID 27 (F): CB 37.893 37.893 39.197 -1.304 RESID 28 (P): HA 4.837 4.837 4.868 -0.031 RESID 28 (P): CA 59.214 59.214 62.615 -3.401 RESID 28 (P): CB 31.351 31.351 33.392 -2.041 RESID 29 (L): N 119.900 119.900 118.916 0.984 RESID 29 (L): HA 4.161 4.161 4.588 -0.427 RESID 29 (L): CA 52.321 52.321 54.126 -1.805 RESID 29 (L): CB 38.895 38.895 43.200 -4.305 RESID 30 (K): N 118.355 118.355 121.214 -2.859 RESID 30 (K): HA 3.898 3.898 4.137 -0.239 RESID 30 (K): CA 57.617 57.617 58.547 -0.930 RESID 30 (K): CB 30.548 30.548 32.778 -2.230 RESID 31 (S): N 115.800 115.800 117.623 -1.823 RESID 31 (S): HA 4.955 4.955 4.509 0.446 RESID 31 (S): CA 53.576 53.576 57.093 -3.517 RESID 31 (S): CB 58.994 58.994 63.464 -4.470 RESID 32 (P): HA 4.838 4.838 4.551 0.287 RESID 32 (P): CA 59.702 59.702 63.061 -3.359 RESID 32 (P): CB 30.240 30.240 32.619 -2.379 RESID 33 (I): N 121.187 121.187 120.442 0.745 RESID 33 (I): HA 4.159 4.159 4.052 0.107 RESID 33 (I): CA 59.546 59.546 62.203 -2.657 RESID 33 (I): CB 37.204 37.204 38.225 -1.021 RESID 34 (A): N 131.192 131.192 129.867 1.325 RESID 34 (A): HA 5.175 5.175 5.363 -0.188 RESID 34 (A): CA 48.478 48.478 50.845 -2.367 RESID 34 (A): CB 18.696 18.696 21.309 -2.614 RESID 35 (L): N 121.586 121.586 121.992 -0.406 RESID 35 (L): HA 4.931 4.931 4.541 0.390 RESID 35 (L): CA 50.371 50.371 52.703 -2.332 RESID 35 (L): CB 43.103 43.103 45.615 -2.512 RESID 36 (L): N 121.259 121.259 118.872 2.387 RESID 36 (L): HA 4.667 4.667 4.956 -0.289 RESID 36 (L): CA 51.624 51.624 53.076 -1.452 RESID 36 (L): CB 41.877 41.877 43.953 -2.076 RESID 37 (K): N 119.341 119.341 124.086 -4.745 RESID 37 (K): HA 4.308 4.308 4.201 0.107 RESID 37 (K): CA 54.143 54.143 56.077 -1.933 RESID 37 (K): CB 31.174 31.174 32.893 -1.719 RESID 38 (D): N 119.720 119.720 117.381 2.339 RESID 38 (D): HA 4.298 4.298 4.424 -0.126 RESID 38 (D): CA 53.519 53.519 55.077 -1.558 RESID 38 (D): CB 37.584 37.584 40.035 -2.450 RESID 39 (D): N 116.408 116.408 119.812 -3.404 RESID 39 (D): HA 4.361 4.361 4.769 -0.408 RESID 39 (D): CA 51.506 51.506 53.230 -1.724 RESID 39 (D): CB 37.297 37.297 40.779 -3.482 RESID 40 (G): N 108.598 108.598 112.093 -3.495 RESID 40 (G): CA 43.584 43.584 46.824 -3.240 RESID 41 (E): N 117.861 117.861 125.353 -7.492 RESID 41 (E): HA 4.450 4.450 4.384 0.066 RESID 41 (E): CA 54.511 54.511 54.849 -0.338 RESID 41 (E): CB 30.945 30.945 28.023 2.921 RESID 42 (T): N 119.928 119.928 115.964 3.964 RESID 42 (T): HA 4.194 4.194 4.533 -0.339 RESID 42 (T): CA 60.176 60.176 61.070 -0.894 RESID 42 (T): CB 66.163 66.163 69.964 -3.801 RESID 43 (E): N 125.102 125.102 126.830 -1.728 RESID 43 (E): HA 4.893 4.893 4.116 0.777 RESID 43 (E): CA 53.090 53.090 57.401 -4.311 RESID 43 (E): CB 29.061 29.061 30.136 -1.075 RESID 44 (Q): N 124.959 124.959 122.383 2.576 RESID 44 (Q): HA 4.462 4.462 4.684 -0.222 RESID 44 (Q): CA 52.126 52.126 54.874 -2.748 RESID 44 (Q): CB 29.176 29.176 32.874 -3.698 RESID 45 (T): N 113.767 113.767 114.988 -1.221 RESID 45 (T): HA 5.634 5.634 5.571 0.063 RESID 45 (T): CA 56.385 56.385 60.631 -4.246 RESID 45 (T): CB 68.822 68.822 71.558 -2.736 RESID 46 (F): N 120.057 120.057 122.283 -2.226 RESID 46 (F): HA 4.805 4.805 4.993 -0.188 RESID 46 (F): CA 51.951 51.951 55.158 -3.207 RESID 46 (F): CB 38.493 38.493 43.436 -4.943 RESID 47 (P): HA 4.373 4.373 4.554 -0.181 RESID 47 (P): CA 60.066 60.066 62.732 -2.666 RESID 47 (P): CB 29.969 29.969 31.852 -1.883 RESID 48 (F): N 129.118 129.118 127.603 1.515 RESID 48 (F): HA 4.716 4.716 4.610 0.106 RESID 48 (F): CA 53.642 53.642 54.513 -0.871 RESID 48 (F): CB 34.495 34.495 37.938 -3.443 RESID 49 (T): N 113.109 113.109 116.553 -3.444 RESID 49 (T): HA 4.297 4.297 4.593 -0.296 RESID 49 (T): CA 58.197 58.197 61.122 -2.925 RESID 49 (T): CB 66.854 66.854 70.350 -3.496 RESID 50 (R): N 119.044 119.044 119.965 -0.921 RESID 50 (R): HA 2.456 2.456 4.229 -1.773 RESID 50 (R): CA 56.521 56.521 59.163 -2.642 RESID 50 (R): CB 28.315 28.315 29.900 -1.585 RESID 51 (E): N 120.630 120.630 119.283 1.347 RESID 51 (E): HA 4.196 4.196 4.170 0.026 RESID 51 (E): CA 54.701 54.701 57.867 -3.166 RESID 51 (E): CB 24.324 24.324 29.098 -4.774 RESID 52 (K): N 115.141 115.141 114.512 0.629 RESID 52 (K): HA 4.292 4.292 4.570 -0.278 RESID 52 (K): CA 53.187 53.187 55.888 -2.701 RESID 52 (K): CB 31.194 31.194 32.456 -1.262 RESID 53 (W): N 117.588 117.588 123.806 -6.218 RESID 53 (W): HA 4.282 4.282 4.791 -0.509 RESID 53 (W): CA 56.561 56.561 58.807 -2.247 RESID 53 (W): CB 28.574 28.574 31.022 -2.448 RESID 54 (A): N 131.231 131.231 120.297 10.934 RESID 54 (A): HA 4.222 4.222 4.314 -0.092 RESID 54 (A): CA 47.138 47.138 50.917 -3.779 RESID 54 (A): CB 16.566 16.566 21.284 -4.718 RESID 55 (L): N 122.229 122.229 121.305 0.924 RESID 55 (L): HA 3.636 3.636 4.395 -0.759 RESID 55 (L): CA 52.591 52.591 52.944 -0.353 RESID 55 (L): CB 38.885 38.885 39.588 -0.703 RESID 56 (L): N 124.239 124.239 126.928 -2.689 RESID 56 (L): HA 4.376 4.376 4.153 0.223 RESID 56 (L): CA 51.116 51.116 54.906 -3.790 RESID 56 (L): CB 42.152 42.152 42.543 -0.391 RESID 57 (D): N 118.843 118.843 120.634 -1.791 RESID 57 (D): HA 4.780 4.780 4.908 -0.128 RESID 57 (D): CA 48.825 48.825 54.096 -5.271 RESID 57 (D): CB 40.656 40.656 42.740 -2.084 RESID 58 (E): N 118.066 118.066 120.101 -2.035 RESID 58 (E): HA 3.732 3.732 4.011 -0.279 RESID 58 (E): CA 56.148 56.148 59.315 -3.167 RESID 58 (E): CB 27.179 27.179 29.281 -2.102 RESID 59 (E): N 116.745 116.745 119.869 -3.124 RESID 59 (E): HA 3.867 3.867 4.185 -0.318 RESID 59 (E): CA 55.484 55.484 59.190 -3.706 RESID 59 (E): CB 26.612 26.612 28.863 -2.251 RESID 60 (T): N 116.240 116.240 115.227 1.013 RESID 60 (T): HA 3.840 3.840 4.233 -0.393 RESID 60 (T): CA 63.401 63.401 66.070 -2.669 RESID 60 (T): CB 65.583 65.583 68.647 -3.064 RESID 61 (L): N 119.699 119.699 120.200 -0.501 RESID 61 (L): HA 3.711 3.711 4.076 -0.365 RESID 61 (L): CA 50.367 50.367 54.162 -3.795 RESID 61 (L): CB 37.650 37.650 41.142 -3.492 RESID 62 (K): N 119.750 119.750 120.189 -0.439 RESID 62 (K): HA 4.357 4.357 4.505 -0.148 RESID 62 (K): CA 52.658 52.658 55.042 -2.384 RESID 62 (K): CB 32.102 32.102 34.653 -2.551 RESID 63 (E): N 123.316 123.316 121.619 1.697 RESID 63 (E): HA 4.298 4.298 4.565 -0.267 RESID 63 (E): CA 53.975 53.975 56.843 -2.868 RESID 63 (E): CB 28.396 28.396 30.200 -1.804 RESID 64 (G): N 111.768 111.768 112.652 -0.884 RESID 64 (G): CA 43.464 43.464 45.522 -2.058 RESID 65 (R): N 119.868 119.868 120.140 -0.272 RESID 65 (R): HA 5.097 5.097 5.014 0.083 RESID 65 (R): CA 52.906 52.906 54.626 -1.720 RESID 65 (R): CB 30.411 30.411 32.650 -2.239 RESID 66 (T): N 119.750 119.750 118.207 1.543 RESID 66 (T): HA 4.633 4.633 4.363 0.270 RESID 66 (T): CA 58.475 58.475 62.895 -4.420 RESID 66 (T): CB 68.567 68.567 69.395 -0.828 RESID 67 (T): N 120.448 120.448 115.005 5.443 RESID 67 (T): HA 4.693 4.693 4.911 -0.218 RESID 67 (T): CA 59.214 59.214 60.369 -1.155 RESID 67 (T): CB 67.414 67.414 70.668 -3.254 RESID 68 (E): N 125.400 125.400 125.721 -0.321 RESID 68 (E): HA 4.387 4.387 4.280 0.107 RESID 68 (E): CA 52.859 52.859 56.083 -3.224 RESID 68 (E): CB 28.036 28.036 30.381 -2.345 RESID 69 (E): N 123.427 123.427 122.350 1.077 RESID 69 (E): HA 4.000 4.000 4.261 -0.261 RESID 69 (E): CA 56.050 56.050 57.474 -1.424 RESID 69 (E): CB 27.102 27.102 29.475 -2.373 RESID 70 (E): N 117.356 117.356 117.337 0.019 RESID 70 (E): HA 4.162 4.162 4.401 -0.239 RESID 70 (E): CA 54.531 54.531 55.904 -1.373 RESID 70 (E): CB 26.435 26.435 28.673 -2.238 RESID 71 (G): N 107.407 107.407 108.718 -1.311 RESID 71 (G): CA 42.704 42.704 45.395 -2.691 RESID 72 (G): N 109.557 109.557 108.008 1.549 RESID 72 (G): CA 42.340 42.340 45.084 -2.744 RESID 73 (T): N 118.184 118.184 118.992 -0.808 RESID 73 (T): HA 4.857 4.857 4.553 0.304 RESID 73 (T): CA 59.730 59.730 61.629 -1.899 RESID 73 (T): CB 67.574 67.574 69.841 -2.267 RESID 74 (Y): N 131.149 131.149 127.158 3.991 RESID 74 (Y): HA 4.168 4.168 3.726 0.442 RESID 74 (Y): CA 55.312 55.312 56.659 -1.347 RESID 74 (Y): CB 37.758 37.758 39.087 -1.329 RESID 75 (I): N 129.048 129.048 124.508 4.540 RESID 75 (I): HA 4.448 4.448 4.288 0.160 RESID 75 (I): CA 57.779 57.779 59.999 -2.220 RESID 75 (I): CB 38.479 38.479 41.871 -3.392 RESID 76 (S): N 121.904 121.904 118.270 3.634 RESID 76 (S): HA 5.030 5.030 5.197 -0.167 RESID 76 (S): CA 53.413 53.413 56.950 -3.537 RESID 76 (S): CB 61.927 61.927 66.111 -4.184 RESID 77 (H): N 118.440 118.440 117.317 1.123 RESID 77 (H): HA 5.014 5.014 4.965 0.049 RESID 77 (H): CA 50.688 50.688 54.458 -3.770 RESID 77 (H): CB 27.929 27.929 32.453 -4.524 RESID 78 (F): N 120.652 120.652 117.314 3.338 RESID 78 (F): HA 5.173 5.173 5.247 -0.074 RESID 78 (F): CA 56.232 56.232 56.915 -0.683 RESID 78 (F): CB 35.559 35.559 40.566 -5.006 RESID 79 (T): N 117.865 117.865 112.892 4.973 RESID 79 (T): HA 3.776 3.776 3.862 -0.086 RESID 79 (T): CA 59.561 59.561 61.401 -1.840 RESID 79 (T): CB 64.685 64.685 68.688 -4.003 RESID 80 (V): N 121.160 121.160 120.595 0.565 RESID 80 (V): HA 4.068 4.068 4.333 -0.265 RESID 80 (V): CA 59.899 59.899 61.524 -1.625 RESID 80 (V): CB 32.895 32.895 34.724 -1.829 RESID 81 (N): N 128.181 128.181 126.405 1.776 RESID 81 (N): HA 4.875 4.875 4.948 -0.073 RESID 81 (N): CA 49.074 49.074 52.815 -3.741 RESID 81 (N): CB 36.209 36.209 38.903 -2.693 RESID 82 (E): N 121.769 121.769 121.109 0.660 RESID 82 (E): HA 4.781 4.781 4.807 -0.026 RESID 82 (E): CA 51.861 51.861 53.847 -1.986 RESID 82 (E): CB 27.038 27.038 30.108 -3.070 RESID 83 (P): HA 4.209 4.209 4.339 -0.130 RESID 83 (P): CA 63.451 63.451 65.753 -2.302 RESID 83 (P): CB 29.466 29.466 32.050 -2.584 RESID 84 (A): N 113.294 113.294 116.032 -2.738 RESID 84 (A): HA 4.676 4.676 4.084 0.592 RESID 84 (A): CA 47.925 47.925 52.764 -4.839 RESID 84 (A): CB 17.610 17.610 19.267 -1.657 RESID 85 (H): N 119.622 119.622 118.321 1.301 RESID 85 (H): HA 5.579 5.579 5.619 -0.040 RESID 85 (H): CA 52.829 52.829 55.274 -2.445 RESID 85 (H): CB 28.755 28.755 30.815 -2.060 RESID 86 (K): N 124.978 124.978 125.126 -0.148 RESID 86 (K): HA 5.010 5.010 4.789 0.221 RESID 86 (K): CA 51.323 51.323 54.617 -3.294 RESID 86 (K): CB 34.290 34.290 36.725 -2.435 RESID 87 (E): N 119.737 119.737 118.223 1.514 RESID 87 (E): HA 5.601 5.601 5.092 0.509 RESID 87 (E): CA 52.704 52.704 54.343 -1.639 RESID 87 (E): CB 29.281 29.281 33.506 -4.225 RESID 88 (F): N 125.272 125.272 119.811 5.461 RESID 88 (F): HA 4.715 4.715 5.109 -0.394 RESID 88 (F): CA 53.663 53.663 57.211 -3.548 RESID 88 (F): CB 41.463 41.463 43.992 -2.529 RESID 89 (E): N 125.171 125.171 124.081 1.090 RESID 89 (E): HA 5.310 5.310 5.195 0.115 RESID 89 (E): CA 51.795 51.795 55.026 -3.231 RESID 89 (E): CB 32.550 32.550 34.707 -2.157 RESID 90 (A): N 123.704 123.704 126.946 -3.242 RESID 90 (A): HA 5.367 5.367 5.119 0.248 RESID 90 (A): CA 46.881 46.881 50.360 -3.479 RESID 90 (A): CB 21.262 21.262 22.432 -1.170 RESID 91 (G): N 106.808 106.808 109.110 -2.302 RESID 91 (G): CA 43.188 43.188 45.271 -2.083 RESID 92 (Y): N 118.939 118.939 119.584 -0.645 RESID 92 (Y): HA 4.733 4.733 4.780 -0.047 RESID 92 (Y): CA 54.409 54.409 58.945 -4.536 RESID 92 (Y): CB 36.373 36.373 39.364 -2.991 RESID 93 (D): N 121.558 121.558 121.895 -0.337 RESID 93 (D): HA 4.314 4.314 4.625 -0.311 RESID 93 (D): CA 52.738 52.738 54.331 -1.593 RESID 93 (D): CB 39.069 39.069 39.655 -0.586 RESID 94 (E): N 119.338 119.338 117.269 2.069 RESID 94 (E): HA 3.931 3.931 4.474 -0.543 RESID 94 (E): CA 55.269 55.269 56.230 -0.961 RESID 94 (E): CB 25.439 25.439 31.918 -6.479 RESID 95 (S): N 113.672 113.672 115.556 -1.884 RESID 95 (S): HA 4.725 4.725 4.630 0.095 RESID 95 (S): CA 54.583 54.583 57.265 -2.682 RESID 95 (S): CB 62.698 62.698 65.075 -2.377 RESID 96 (E): N 122.863 122.863 121.821 1.042 RESID 96 (E): HA 4.432 4.432 4.598 -0.166 RESID 96 (E): CA 52.332 52.332 54.954 -2.622 RESID 96 (E): CB 26.104 26.104 30.037 -3.933 RESID 97 (P): HA 4.389 4.389 4.734 -0.345 RESID 97 (P): CA 61.454 61.454 63.215 -1.761 RESID 97 (P): CB 29.668 29.668 32.114 -2.446 RESID 98 (S): N 118.366 118.366 116.826 1.540 RESID 98 (S): HA 4.615 4.615 4.735 -0.120 RESID 98 (S): CA 57.502 57.502 59.443 -1.941 RESID 98 (S): CB 61.792 61.792 64.478 -2.686 RESID 99 (L): N 121.485 121.485 122.704 -1.219 RESID 99 (L): HA 5.180 5.180 5.220 -0.040 RESID 99 (L): CA 51.593 51.593 54.248 -2.655 RESID 99 (L): CB 43.908 43.908 43.709 0.199 RESID 100 (R): N 125.811 125.811 126.388 -0.577 RESID 100 (R): HA 5.758 5.758 5.518 0.240 RESID 100 (R): CA 52.224 52.224 54.889 -2.664 RESID 100 (R): CB 31.740 31.740 34.814 -3.074 RESID 101 (V): N 124.952 124.952 122.966 1.986 RESID 101 (V): HA 4.517 4.517 4.796 -0.279 RESID 101 (V): CA 59.407 59.407 60.858 -1.451 RESID 101 (V): CB 33.087 33.087 36.465 -3.378 RESID 102 (V): N 126.668 126.668 121.767 4.901 RESID 102 (V): HA 4.526 4.526 4.321 0.205 RESID 102 (V): CA 59.611 59.611 60.927 -1.316 RESID 102 (V): CB 30.749 30.749 35.021 -4.272 RESID 103 (F): N 124.322 124.322 124.378 -0.056 RESID 103 (F): HA 5.837 5.837 5.041 0.796 RESID 103 (F): CA 52.830 52.830 55.608 -2.778 RESID 103 (F): CB 40.252 40.252 41.038 -0.786 RESID 104 (E): N 120.891 120.891 124.127 -3.236 RESID 104 (E): HA 5.198 5.198 4.904 0.294 RESID 104 (E): CA 52.919 52.919 55.297 -2.378 RESID 104 (E): CB 32.665 32.665 32.422 0.243 RESID 105 (L): N 127.838 127.838 130.575 -2.737 RESID 105 (L): HA 3.930 3.930 4.015 -0.085 RESID 105 (L): CA 50.966 50.966 54.373 -3.407 RESID 105 (L): CB 39.839 39.839 41.493 -1.654 RESID 106 (T): N 123.343 123.343 122.699 0.644 RESID 106 (T): HA 4.314 4.314 4.560 -0.246 RESID 106 (T): CA 59.122 59.122 61.528 -2.406 RESID 106 (T): CB 68.330 68.330 71.066 -2.736 RESID 107 (D): N 128.035 128.035 126.833 1.202 RESID 107 (D): HA 4.167 4.167 4.248 -0.081 RESID 107 (D): CA 52.595 52.595 55.039 -2.444 RESID 107 (D): CB 37.152 37.152 40.616 -3.464 RESID 108 (G): N 101.908 101.908 104.205 -2.297 RESID 108 (G): CA 43.613 43.613 45.138 -1.525 RESID 109 (K): N 120.810 120.810 120.703 0.107 RESID 109 (K): HA 4.453 4.453 4.639 -0.186 RESID 109 (K): CA 51.965 51.965 53.424 -1.459 RESID 109 (K): CB 34.435 34.435 33.364 1.071 RESID 110 (W): N 120.865 120.865 125.006 -4.141 RESID 110 (W): HA 4.270 4.270 4.404 -0.134 RESID 110 (W): CA 54.864 54.864 58.319 -3.455 RESID 110 (W): CB 25.142 25.142 29.808 -4.666 RESID 111 (Y): N 114.452 114.452 119.770 -5.318 RESID 111 (Y): HA 5.183 5.183 5.000 0.183 RESID 111 (Y): CA 53.665 53.665 57.241 -3.576 RESID 111 (Y): CB 40.644 40.644 41.415 -0.771 RESID 112 (V): N 120.454 120.454 125.439 -4.985 RESID 112 (V): HA 4.283 4.283 4.663 -0.380 RESID 112 (V): CA 57.745 57.745 63.804 -6.059 RESID 112 (V): CB 30.303 30.303 32.198 -1.895 RESID 113 (T): N 114.151 114.151 115.365 -1.214 RESID 113 (T): HA 4.544 4.544 4.594 -0.050 RESID 113 (T): CA 57.806 57.806 61.412 -3.606 RESID 113 (T): CB 66.437 66.437 70.540 -4.103 RESID 114 (D): N 119.295 119.295 119.898 -0.603 RESID 114 (D): HA 5.159 5.159 5.026 0.133 RESID 114 (D): CA 51.066 51.066 54.478 -3.413 RESID 114 (D): CB 41.002 41.002 44.147 -3.145 RESID 115 (C): N 121.495 121.495 121.620 -0.125 RESID 115 (C): HA 5.385 5.385 5.509 -0.124 RESID 115 (C): CA 54.221 54.221 57.253 -3.032 RESID 115 (C): CB 28.511 28.511 30.908 -2.397 RESID 116 (Y): N 127.613 127.613 127.185 0.428 RESID 116 (Y): HA 4.899 4.899 4.998 -0.099 RESID 116 (Y): CA 55.090 55.090 57.943 -2.853 RESID 116 (Y): CB 39.100 39.100 41.562 -2.462 RESID 117 (N): N 126.273 126.273 126.042 0.231 RESID 117 (N): HA 4.670 4.670 5.076 -0.406 RESID 117 (N): CA 49.626 49.626 52.284 -2.658 RESID 117 (N): CB 39.486 39.486 41.239 -1.753 RESID 118 (D): N 124.842 124.842 126.405 -1.563 RESID 118 (D): HA 4.060 4.060 4.282 -0.222 RESID 118 (D): CA 53.561 53.561 56.844 -3.284 RESID 118 (D): CB 38.607 38.607 40.551 -1.944 RESID 119 (W): N 121.403 121.403 119.005 2.398 RESID 119 (W): HA 4.004 4.004 4.027 -0.023 RESID 119 (W): CA 58.514 58.514 59.535 -1.021 RESID 119 (W): CB 27.109 27.109 29.414 -2.305 RESID 120 (Y): N 115.842 115.842 112.713 3.129 RESID 120 (Y): HA 4.808 4.808 4.651 0.157 RESID 120 (Y): CB 34.971 34.971 37.097 -2.126 RESID 121 (N): N 115.229 115.229 118.482 -3.253 RESID 121 (N): HA 4.825 4.825 4.674 0.151 RESID 121 (N): CA 50.580 50.580 52.327 -1.747 RESID 121 (N): CB 37.735 37.735 39.560 -1.825 RESID 122 (F): N 116.514 116.514 118.385 -1.871 RESID 122 (F): HA 4.692 4.692 4.338 0.354 RESID 122 (F): CA 56.903 56.903 59.909 -3.006 RESID 122 (F): CB 37.008 37.008 38.986 -1.978 RESID 123 (D): N 116.397 116.397 118.683 -2.286 RESID 123 (D): HA 4.629 4.629 4.542 0.087 RESID 123 (D): CA 51.135 51.135 55.334 -4.199 RESID 123 (D): CB 38.284 38.284 41.110 -2.826 RESID 124 (L): N 127.948 127.948 122.380 5.568 RESID 124 (L): HA 4.380 4.380 4.895 -0.515 RESID 124 (L): CA 50.866 50.866 50.608 0.258 RESID 124 (L): CB 40.630 40.630 42.584 -1.954 RESID 125 (P): HA 4.526 4.526 4.538 -0.012 RESID 125 (P): CA 59.738 59.738 61.799 -2.061 RESID 125 (P): CB 29.914 29.914 32.762 -2.848 RESID 126 (I): N 124.581 124.581 120.381 4.200 RESID 126 (I): HA 3.522 3.522 3.573 -0.051 RESID 126 (I): CA 62.994 62.994 64.043 -1.049 RESID 126 (I): CB 35.641 35.641 37.302 -1.661 RESID 127 (N): N 115.351 115.351 114.899 0.452 RESID 127 (N): HA 4.510 4.510 4.460 0.050 RESID 127 (N): CA 52.066 52.066 54.917 -2.851 RESID 127 (N): CB 34.765 34.765 37.980 -3.215 RESID 128 (E): N 117.871 117.871 117.949 -0.078 RESID 128 (E): HA 4.580 4.580 4.462 0.118 RESID 128 (E): CA 53.200 53.200 55.674 -2.474 RESID 128 (E): CB 27.574 27.574 29.849 -2.275 RESID 129 (L): N 125.598 125.598 123.284 2.314 RESID 129 (L): HA 3.929 3.929 4.085 -0.155 RESID 129 (L): CA 56.888 56.888 57.752 -0.864 RESID 129 (L): CB 38.579 38.579 41.828 -3.249 RESID 130 (E): N 118.323 118.323 117.446 0.877 RESID 130 (E): HA 3.805 3.805 4.004 -0.199 RESID 130 (E): CA 57.956 57.956 59.317 -1.361 RESID 130 (E): CB 25.754 25.754 29.240 -3.486 RESID 131 (E): N 119.505 119.505 118.621 0.884 RESID 131 (E): HA 4.003 4.003 4.289 -0.286 RESID 131 (E): CA 56.386 56.386 58.633 -2.247 RESID 131 (E): CB 26.260 26.260 30.212 -3.952 RESID 132 (T): N 120.951 120.951 117.815 3.136 RESID 132 (T): HA 4.446 4.446 4.098 0.348 RESID 132 (T): CA 65.573 65.573 67.239 -1.666 RESID 132 (T): CB 65.206 65.206 68.477 -3.271 RESID 133 (I): N 122.408 122.408 119.673 2.735 RESID 133 (I): HA 3.497 3.497 3.832 -0.335 RESID 133 (I): CA 62.995 62.995 65.143 -2.148 RESID 133 (I): CB 35.865 35.865 37.942 -2.077 RESID 134 (Q): N 117.338 117.338 119.660 -2.322 RESID 134 (Q): HA 3.833 3.833 4.159 -0.326 RESID 134 (Q): CA 56.392 56.392 58.231 -1.839 RESID 134 (Q): CB 25.301 25.301 27.805 -2.504 RESID 135 (A): N 124.525 124.525 123.189 1.336 RESID 135 (A): HA 4.047 4.047 4.085 -0.038 RESID 135 (A): CA 52.691 52.691 55.018 -2.327 RESID 135 (A): CB 15.340 15.340 18.287 -2.947 RESID 136 (V): N 122.904 122.904 118.375 4.529 RESID 136 (V): HA 2.608 2.608 3.045 -0.437 RESID 136 (V): CA 63.846 63.846 64.886 -1.040 RESID 136 (V): CB 28.638 28.638 30.967 -2.329 RESID 137 (Q): N 118.061 118.061 117.489 0.572 RESID 137 (Q): HA 3.927 3.927 4.217 -0.290 RESID 137 (Q): CA 55.968 55.968 58.509 -2.541 RESID 137 (Q): CB 24.495 24.495 28.244 -3.749 RESID 138 (E): N 120.790 120.790 121.237 -0.447 RESID 138 (E): HA 4.045 4.045 3.970 0.075 RESID 138 (E): CA 56.867 56.867 60.117 -3.250 RESID 138 (E): CB 26.541 26.541 29.558 -3.017 RESID 139 (E): N 121.226 121.226 118.056 3.170 RESID 139 (E): HA 4.182 4.182 4.092 0.090 RESID 139 (E): CA 56.721 56.721 59.170 -2.449 RESID 139 (E): CB 25.841 25.841 29.359 -3.518 RESID 140 (N): N 120.529 120.529 118.813 1.716 RESID 140 (N): HA 4.458 4.458 4.524 -0.066 RESID 140 (N): CA 52.297 52.297 56.014 -3.716 RESID 140 (N): CB 34.807 34.807 38.668 -3.861 RESID 141 (K): N 121.169 121.169 120.296 0.873 RESID 141 (K): HA 4.064 4.064 4.120 -0.056 RESID 141 (K): CA 56.993 56.993 59.278 -2.285 RESID 141 (K): CB 29.629 29.629 31.985 -2.356 RESID 142 (A): N 120.854 120.854 121.975 -1.121 RESID 142 (A): HA 4.168 4.168 4.124 0.044 RESID 142 (A): CA 52.204 52.204 54.844 -2.640 RESID 142 (A): CB 15.449 15.449 18.469 -3.020 RESID 143 (F): N 120.133 120.133 120.124 0.009 RESID 143 (F): HA 4.181 4.181 4.367 -0.186 RESID 143 (F): CA 58.667 58.667 61.197 -2.530 RESID 143 (F): CB 36.480 36.480 39.700 -3.220 RESID 144 (E): N 118.965 118.965 119.196 -0.231 RESID 144 (E): HA 3.785 3.785 4.271 -0.486 RESID 144 (E): CA 56.663 56.663 59.007 -2.344 RESID 144 (E): CB 27.140 27.140 29.148 -2.008 RESID 145 (E): N 116.830 116.830 119.377 -2.547 RESID 145 (E): HA 3.916 3.916 4.134 -0.218 RESID 145 (E): CA 56.276 56.276 58.871 -2.595 RESID 145 (E): CB 27.198 27.198 29.808 -2.610 RESID 146 (L): N 116.089 116.089 117.863 -1.774 RESID 146 (L): HA 4.031 4.031 4.218 -0.187 RESID 146 (L): CA 52.862 52.862 55.520 -2.658 RESID 146 (L): CB 40.904 40.904 43.055 -2.151 RESID 147 (H): N 115.784 115.784 116.607 -0.823 RESID 147 (H): HA 5.004 5.004 4.914 0.090 RESID 147 (H): CA 48.853 48.853 53.040 -4.187 RESID 147 (H): CB 25.848 25.848 30.098 -4.250 N HA C CA CB H RESID 3 (E): -1.063 -0.020 ----- -2.314 -1.206 ----- RESID 4 (E): -3.560 -0.350 ----- -1.930 -2.504 ----- RESID 5 (E): 3.612 -0.344 ----- -2.074 -0.644 ----- RESID 6 (D): 5.162 -0.268 ----- -0.345 -3.139 ----- RESID 7 (F): 7.100 -0.168 ----- -0.031 -2.147 ----- RESID 8 (K): -0.861 -0.195 ----- -1.252 -3.678 ----- RESID 9 (T): 0.242 -0.176 ----- -2.834 -3.061 ----- RESID 10 (F): 1.967 -0.258 ----- -2.276 -2.638 ----- RESID 11 (L): 1.062 -0.459 ----- -3.235 -2.908 ----- RESID 12 (Q): -1.147 -0.129 ----- -2.962 -3.068 ----- RESID 13 (K): 1.748 -0.229 ----- -2.098 -2.271 ----- RESID 14 (F): -0.673 -0.480 ----- -1.338 -1.139 ----- RESID 15 (T): -7.980 -0.170 ----- -4.049 -1.263 ----- RESID 16 (S): -2.835 -0.582 ----- -1.506 -1.827 ----- RESID 17 (S): -2.128 -0.356 ----- -4.667 -3.731 ----- RESID 18 (A): 2.792 -0.187 ----- -3.404 -1.519 ----- RESID 19 (S): -2.721 -0.100 ----- -2.990 -3.470 ----- RESID 20 (F): 3.014 -0.073 ----- -1.824 -2.205 ----- RESID 21 (Q): 3.317 -0.360 ----- -1.512 -3.582 ----- RESID 22 (Y): -6.169 -0.042 ----- -0.863 -2.181 ----- RESID 23 (S): -0.865 0.049 ----- -2.564 -2.220 ----- RESID 24 (R): 1.176 0.043 ----- -4.888 -4.638 ----- RESID 25 (I): -1.554 -0.448 ----- -2.773 -3.141 ----- RESID 26 (K): 0.084 0.192 ----- -4.086 -4.440 ----- RESID 27 (F): 0.678 -0.674 ----- 0.557 -1.304 ----- RESID 28 (P): ----- -0.031 ----- -3.401 -2.041 ----- RESID 29 (L): 0.984 -0.427 ----- -1.805 -4.305 ----- RESID 30 (K): -2.859 -0.239 ----- -0.930 -2.230 ----- RESID 31 (S): -1.823 0.446 ----- -3.517 -4.470 ----- RESID 32 (P): ----- 0.287 ----- -3.359 -2.379 ----- RESID 33 (I): 0.745 0.107 ----- -2.657 -1.021 ----- RESID 34 (A): 1.325 -0.188 ----- -2.367 -2.614 ----- RESID 35 (L): -0.406 0.390 ----- -2.332 -2.512 ----- RESID 36 (L): 2.387 -0.289 ----- -1.452 -2.076 ----- RESID 37 (K): -4.745 0.107 ----- -1.933 -1.719 ----- RESID 38 (D): 2.339 -0.126 ----- -1.558 -2.450 ----- RESID 39 (D): -3.404 -0.408 ----- -1.724 -3.482 ----- RESID 40 (G): -3.495 ----- ----- -3.240 ----- ----- RESID 41 (E): -7.492 0.066 ----- -0.338 2.921 ----- RESID 42 (T): 3.964 -0.339 ----- -0.894 -3.801 ----- RESID 43 (E): -1.728 0.777 ----- -4.311 -1.075 ----- RESID 44 (Q): 2.576 -0.222 ----- -2.748 -3.698 ----- RESID 45 (T): -1.221 0.063 ----- -4.246 -2.736 ----- RESID 46 (F): -2.226 -0.188 ----- -3.207 -4.943 ----- RESID 47 (P): ----- -0.181 ----- -2.666 -1.883 ----- RESID 48 (F): 1.515 0.106 ----- -0.871 -3.443 ----- RESID 49 (T): -3.444 -0.296 ----- -2.925 -3.496 ----- RESID 50 (R): -0.921 -1.773 ----- -2.642 -1.585 ----- RESID 51 (E): 1.347 0.026 ----- -3.166 -4.774 ----- RESID 52 (K): 0.629 -0.278 ----- -2.701 -1.262 ----- RESID 53 (W): -6.218 -0.509 ----- -2.247 -2.448 ----- RESID 54 (A): 10.934 -0.092 ----- -3.779 -4.718 ----- RESID 55 (L): 0.924 -0.759 ----- -0.353 -0.703 ----- RESID 56 (L): -2.689 0.223 ----- -3.790 -0.391 ----- RESID 57 (D): -1.791 -0.128 ----- -5.271 -2.084 ----- RESID 58 (E): -2.035 -0.279 ----- -3.167 -2.102 ----- RESID 59 (E): -3.124 -0.318 ----- -3.706 -2.251 ----- RESID 60 (T): 1.013 -0.393 ----- -2.669 -3.064 ----- RESID 61 (L): -0.501 -0.365 ----- -3.795 -3.492 ----- RESID 62 (K): -0.439 -0.148 ----- -2.384 -2.551 ----- RESID 63 (E): 1.697 -0.267 ----- -2.868 -1.804 ----- RESID 64 (G): -0.884 ----- ----- -2.058 ----- ----- RESID 65 (R): -0.272 0.083 ----- -1.720 -2.239 ----- RESID 66 (T): 1.543 0.270 ----- -4.420 -0.828 ----- RESID 67 (T): 5.443 -0.218 ----- -1.155 -3.254 ----- RESID 68 (E): -0.321 0.107 ----- -3.224 -2.345 ----- RESID 69 (E): 1.077 -0.261 ----- -1.424 -2.373 ----- RESID 70 (E): 0.019 -0.239 ----- -1.373 -2.238 ----- RESID 71 (G): -1.311 ----- ----- -2.691 ----- ----- RESID 72 (G): 1.549 ----- ----- -2.744 ----- ----- RESID 73 (T): -0.808 0.304 ----- -1.899 -2.267 ----- RESID 74 (Y): 3.991 0.442 ----- -1.347 -1.329 ----- RESID 75 (I): 4.540 0.160 ----- -2.220 -3.392 ----- RESID 76 (S): 3.634 -0.167 ----- -3.537 -4.184 ----- RESID 77 (H): 1.123 0.049 ----- -3.770 -4.524 ----- RESID 78 (F): 3.338 -0.074 ----- -0.683 -5.006 ----- RESID 79 (T): 4.973 -0.086 ----- -1.840 -4.003 ----- RESID 80 (V): 0.565 -0.265 ----- -1.625 -1.829 ----- RESID 81 (N): 1.776 -0.073 ----- -3.741 -2.693 ----- RESID 82 (E): 0.660 -0.026 ----- -1.986 -3.070 ----- RESID 83 (P): ----- -0.130 ----- -2.302 -2.584 ----- RESID 84 (A): -2.738 0.592 ----- -4.839 -1.657 ----- RESID 85 (H): 1.301 -0.040 ----- -2.445 -2.060 ----- RESID 86 (K): -0.148 0.221 ----- -3.294 -2.435 ----- RESID 87 (E): 1.514 0.509 ----- -1.639 -4.225 ----- RESID 88 (F): 5.461 -0.394 ----- -3.548 -2.529 ----- RESID 89 (E): 1.090 0.115 ----- -3.231 -2.157 ----- RESID 90 (A): -3.242 0.248 ----- -3.479 -1.170 ----- RESID 91 (G): -2.302 ----- ----- -2.083 ----- ----- RESID 92 (Y): -0.645 -0.047 ----- -4.536 -2.991 ----- RESID 93 (D): -0.337 -0.311 ----- -1.593 -0.586 ----- RESID 94 (E): 2.069 -0.543 ----- -0.961 -6.479 ----- RESID 95 (S): -1.884 0.095 ----- -2.682 -2.377 ----- RESID 96 (E): 1.042 -0.166 ----- -2.622 -3.933 ----- RESID 97 (P): ----- -0.345 ----- -1.761 -2.446 ----- RESID 98 (S): 1.540 -0.120 ----- -1.941 -2.686 ----- RESID 99 (L): -1.219 -0.040 ----- -2.655 0.199 ----- RESID 100 (R): -0.577 0.240 ----- -2.664 -3.074 ----- RESID 101 (V): 1.986 -0.279 ----- -1.451 -3.378 ----- RESID 102 (V): 4.901 0.205 ----- -1.316 -4.272 ----- RESID 103 (F): -0.056 0.796 ----- -2.778 -0.786 ----- RESID 104 (E): -3.236 0.294 ----- -2.378 0.243 ----- RESID 105 (L): -2.737 -0.085 ----- -3.407 -1.654 ----- RESID 106 (T): 0.644 -0.246 ----- -2.406 -2.736 ----- RESID 107 (D): 1.202 -0.081 ----- -2.444 -3.464 ----- RESID 108 (G): -2.297 ----- ----- -1.525 ----- ----- RESID 109 (K): 0.107 -0.186 ----- -1.459 1.071 ----- RESID 110 (W): -4.141 -0.134 ----- -3.455 -4.666 ----- RESID 111 (Y): -5.318 0.183 ----- -3.576 -0.771 ----- RESID 112 (V): -4.985 -0.380 ----- -6.059 -1.895 ----- RESID 113 (T): -1.214 -0.050 ----- -3.606 -4.103 ----- RESID 114 (D): -0.603 0.133 ----- -3.413 -3.145 ----- RESID 115 (C): -0.125 -0.124 ----- -3.032 -2.397 ----- RESID 116 (Y): 0.428 -0.099 ----- -2.853 -2.462 ----- RESID 117 (N): 0.231 -0.406 ----- -2.658 -1.753 ----- RESID 118 (D): -1.563 -0.222 ----- -3.284 -1.944 ----- RESID 119 (W): 2.398 -0.023 ----- -1.021 -2.305 ----- RESID 120 (Y): 3.129 0.157 ----- ----- -2.126 ----- RESID 121 (N): -3.253 0.151 ----- -1.747 -1.825 ----- RESID 122 (F): -1.871 0.354 ----- -3.006 -1.978 ----- RESID 123 (D): -2.286 0.087 ----- -4.199 -2.826 ----- RESID 124 (L): 5.568 -0.515 ----- 0.258 -1.954 ----- RESID 125 (P): ----- -0.012 ----- -2.061 -2.848 ----- RESID 126 (I): 4.200 -0.051 ----- -1.049 -1.661 ----- RESID 127 (N): 0.452 0.050 ----- -2.851 -3.215 ----- RESID 128 (E): -0.078 0.118 ----- -2.474 -2.275 ----- RESID 129 (L): 2.314 -0.155 ----- -0.864 -3.249 ----- RESID 130 (E): 0.877 -0.199 ----- -1.361 -3.486 ----- RESID 131 (E): 0.884 -0.286 ----- -2.247 -3.952 ----- RESID 132 (T): 3.136 0.348 ----- -1.666 -3.271 ----- RESID 133 (I): 2.735 -0.335 ----- -2.148 -2.077 ----- RESID 134 (Q): -2.322 -0.326 ----- -1.839 -2.504 ----- RESID 135 (A): 1.336 -0.038 ----- -2.327 -2.947 ----- RESID 136 (V): 4.529 -0.437 ----- -1.040 -2.329 ----- RESID 137 (Q): 0.572 -0.290 ----- -2.541 -3.749 ----- RESID 138 (E): -0.447 0.075 ----- -3.250 -3.017 ----- RESID 139 (E): 3.170 0.090 ----- -2.449 -3.518 ----- RESID 140 (N): 1.716 -0.066 ----- -3.716 -3.861 ----- RESID 141 (K): 0.873 -0.056 ----- -2.285 -2.356 ----- RESID 142 (A): -1.121 0.044 ----- -2.640 -3.020 ----- RESID 143 (F): 0.009 -0.186 ----- -2.530 -3.220 ----- RESID 144 (E): -0.231 -0.486 ----- -2.344 -2.008 ----- RESID 145 (E): -2.547 -0.218 ----- -2.595 -2.610 ----- RESID 146 (L): -1.774 -0.187 ----- -2.658 -2.151 ----- RESID 147 (H): -0.823 0.090 ----- -4.187 -4.250 ----- DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 140 Average Difference: -0.137 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 140 Average Difference: 0.105 +/- 0.303 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: 2.724 ppm Count: 145 Average Difference: 2.482 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 2.864 ppm Count: 140 Average Difference: 2.579 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 123.771 -0.097 RESID 2 (A): HA 4.262 4.262 4.632 -0.370 RESID 2 (A): CA 49.905 49.905 51.509 -1.604 RESID 2 (A): CB 16.707 16.707 20.345 -3.638 RESID 3 (E): N 120.007 120.007 120.954 -0.947 RESID 3 (E): HA 4.182 4.182 4.511 -0.329 RESID 3 (E): CA 53.993 53.993 55.650 -1.657 RESID 3 (E): CB 27.379 27.379 29.333 -1.954 RESID 4 (E): N 121.709 121.709 123.222 -1.513 RESID 4 (E): HA 4.288 4.288 4.382 -0.094 RESID 4 (E): CA 53.126 53.126 56.353 -3.227 RESID 4 (E): CB 28.453 28.453 30.493 -2.040 RESID 5 (E): N 124.201 124.201 118.770 5.431 RESID 5 (E): HA 4.069 4.069 4.631 -0.562 RESID 5 (E): CA 54.491 54.491 55.525 -1.034 RESID 5 (E): CB 30.450 30.450 32.734 -2.284 RESID 6 (D): N 127.838 127.838 122.680 5.158 RESID 6 (D): HA 4.667 4.667 4.658 0.009 RESID 6 (D): CA 51.768 51.768 53.426 -1.658 RESID 6 (D): CB 40.407 40.407 41.584 -1.177 RESID 7 (F): N 129.423 129.423 114.709 14.714 RESID 7 (F): HA 3.372 3.372 4.208 -0.836 RESID 7 (F): CA 60.165 60.165 58.004 2.161 RESID 7 (F): CB 36.506 36.506 39.197 -2.691 RESID 8 (K): N 117.736 117.736 120.450 -2.714 RESID 8 (K): HA 3.485 3.485 4.508 -1.023 RESID 8 (K): CA 57.322 57.322 57.581 -0.259 RESID 8 (K): CB 28.874 28.874 33.729 -4.855 RESID 9 (T): N 117.018 117.018 116.991 0.027 RESID 9 (T): HA 3.747 3.747 4.136 -0.389 RESID 9 (T): CA 63.682 63.682 66.066 -2.384 RESID 9 (T): CB 65.715 65.715 68.574 -2.859 RESID 10 (F): N 123.333 123.333 120.295 3.038 RESID 10 (F): HA 4.082 4.082 4.291 -0.209 RESID 10 (F): CA 57.766 57.766 59.455 -1.689 RESID 10 (F): CB 34.910 34.910 37.894 -2.984 RESID 11 (L): N 121.781 121.781 120.286 1.495 RESID 11 (L): HA 2.811 2.811 3.006 -0.195 RESID 11 (L): CA 54.264 54.264 57.111 -2.848 RESID 11 (L): CB 38.576 38.576 41.111 -2.535 RESID 12 (Q): N 117.748 117.748 117.749 -0.001 RESID 12 (Q): HA 3.703 3.703 3.964 -0.261 RESID 12 (Q): CA 55.871 55.871 58.553 -2.682 RESID 12 (Q): CB 25.433 25.433 28.453 -3.020 RESID 13 (K): N 120.826 120.826 119.261 1.565 RESID 13 (K): HA 3.479 3.479 3.851 -0.372 RESID 13 (K): CA 56.725 56.725 58.967 -2.242 RESID 13 (K): CB 29.277 29.277 32.023 -2.746 RESID 14 (F): N 120.031 120.031 120.872 -0.841 RESID 14 (F): HA 3.951 3.951 4.522 -0.571 RESID 14 (F): CA 59.834 59.834 61.052 -1.218 RESID 14 (F): CB 38.029 38.029 39.444 -1.415 RESID 15 (T): N 102.008 102.008 110.279 -8.271 RESID 15 (T): HA 4.125 4.125 4.453 -0.328 RESID 15 (T): CA 59.674 59.674 63.861 -4.187 RESID 15 (T): CB 67.186 67.186 68.560 -1.374 RESID 16 (S): N 111.888 111.888 116.094 -4.206 RESID 16 (S): HA 4.149 4.149 4.663 -0.514 RESID 16 (S): CA 55.591 55.591 57.658 -2.067 RESID 16 (S): CB 62.059 62.059 63.496 -1.437 RESID 17 (S): N 115.534 115.534 116.715 -1.181 RESID 17 (S): HA 4.593 4.593 4.905 -0.312 RESID 17 (S): CA 53.397 53.397 58.753 -5.356 RESID 17 (S): CB 61.210 61.210 64.703 -3.493 RESID 18 (A): N 133.743 133.743 130.864 2.879 RESID 18 (A): HA 3.910 3.910 4.070 -0.160 RESID 18 (A): CA 52.774 52.774 55.954 -3.180 RESID 18 (A): CB 17.629 17.629 19.299 -1.669 RESID 19 (S): N 111.663 111.663 114.740 -3.077 RESID 19 (S): HA 4.226 4.226 4.227 -0.001 RESID 19 (S): CA 58.790 58.790 62.572 -3.782 RESID 19 (S): CB 59.603 59.603 62.884 -3.281 RESID 20 (F): N 124.209 124.209 122.438 1.771 RESID 20 (F): HA 4.178 4.178 4.248 -0.070 RESID 20 (F): CA 58.727 58.727 60.137 -1.410 RESID 20 (F): CB 36.641 36.641 38.951 -2.310 RESID 21 (Q): N 122.127 122.127 119.172 2.955 RESID 21 (Q): HA 3.329 3.329 3.441 -0.112 RESID 21 (Q): CA 57.559 57.559 59.329 -1.770 RESID 21 (Q): CB 24.851 24.851 28.252 -3.401 RESID 22 (Y): N 113.029 113.029 119.005 -5.976 RESID 22 (Y): HA 4.001 4.001 4.009 -0.008 RESID 22 (Y): CA 59.862 59.862 60.988 -1.126 RESID 22 (Y): CB 36.171 36.171 38.290 -2.119 RESID 23 (S): N 113.015 113.015 112.461 0.554 RESID 23 (S): HA 4.448 4.448 4.408 0.040 RESID 23 (S): CA 57.971 57.971 60.443 -2.472 RESID 23 (S): CB 60.566 60.566 62.884 -2.318 RESID 24 (R): N 121.083 121.083 119.788 1.295 RESID 24 (R): HA 4.618 4.618 4.498 0.120 RESID 24 (R): CA 50.270 50.270 54.903 -4.633 RESID 24 (R): CB 27.106 27.106 30.532 -3.426 RESID 25 (I): N 118.505 118.505 120.606 -2.101 RESID 25 (I): HA 4.285 4.285 4.645 -0.360 RESID 25 (I): CA 57.702 57.702 60.602 -2.900 RESID 25 (I): CB 37.212 37.212 40.305 -3.093 RESID 26 (K): N 128.193 128.193 128.142 0.051 RESID 26 (K): HA 4.215 4.215 4.214 0.001 RESID 26 (K): CA 51.924 51.924 56.089 -4.165 RESID 26 (K): CB 28.959 28.959 33.382 -4.423 RESID 27 (F): N 120.181 120.181 117.551 2.630 RESID 27 (F): HA 4.418 4.418 4.983 -0.565 RESID 27 (F): CA 54.199 54.199 54.610 -0.411 RESID 27 (F): CB 37.893 37.893 38.244 -0.351 RESID 28 (P): HA 4.837 4.837 4.774 0.063 RESID 28 (P): CA 59.214 59.214 63.044 -3.830 RESID 28 (P): CB 31.351 31.351 33.048 -1.697 RESID 29 (L): N 119.900 119.900 119.029 0.871 RESID 29 (L): HA 4.161 4.161 4.569 -0.408 RESID 29 (L): CA 52.321 52.321 53.480 -1.159 RESID 29 (L): CB 38.895 38.895 43.581 -4.686 RESID 30 (K): N 118.355 118.355 120.503 -2.148 RESID 30 (K): HA 3.898 3.898 4.243 -0.345 RESID 30 (K): CA 57.617 57.617 58.208 -0.591 RESID 30 (K): CB 30.548 30.548 32.871 -2.324 RESID 31 (S): N 115.800 115.800 115.712 0.088 RESID 31 (S): HA 4.955 4.955 4.919 0.036 RESID 31 (S): CA 53.576 53.576 54.806 -1.230 RESID 31 (S): CB 58.994 58.994 63.412 -4.418 RESID 32 (P): HA 4.838 4.838 4.718 0.120 RESID 32 (P): CA 59.702 59.702 62.740 -3.038 RESID 32 (P): CB 30.240 30.240 32.627 -2.387 RESID 33 (I): N 121.187 121.187 121.795 -0.608 RESID 33 (I): HA 4.159 4.159 4.242 -0.083 RESID 33 (I): CA 59.546 59.546 61.987 -2.441 RESID 33 (I): CB 37.204 37.204 38.639 -1.435 RESID 34 (A): N 131.192 131.192 130.609 0.583 RESID 34 (A): HA 5.175 5.175 4.929 0.246 RESID 34 (A): CA 48.478 48.478 51.060 -2.582 RESID 34 (A): CB 18.696 18.696 20.344 -1.648 RESID 35 (L): N 121.586 121.586 121.652 -0.066 RESID 35 (L): HA 4.931 4.931 4.495 0.436 RESID 35 (L): CA 50.371 50.371 52.136 -1.765 RESID 35 (L): CB 43.103 43.103 43.643 -0.540 RESID 36 (L): N 121.259 121.259 120.356 0.903 RESID 36 (L): HA 4.667 4.667 4.265 0.402 RESID 36 (L): CA 51.624 51.624 54.556 -2.932 RESID 36 (L): CB 41.877 41.877 41.428 0.449 RESID 37 (K): N 119.341 119.341 123.812 -4.471 RESID 37 (K): HA 4.308 4.308 4.140 0.168 RESID 37 (K): CA 54.143 54.143 56.444 -2.301 RESID 37 (K): CB 31.174 31.174 33.106 -1.932 RESID 38 (D): N 119.720 119.720 117.968 1.752 RESID 38 (D): HA 4.298 4.298 4.563 -0.265 RESID 38 (D): CA 53.519 53.519 54.682 -1.163 RESID 38 (D): CB 37.584 37.584 39.163 -1.579 RESID 39 (D): N 116.408 116.408 119.185 -2.777 RESID 39 (D): HA 4.361 4.361 4.789 -0.428 RESID 39 (D): CA 51.506 51.506 53.897 -2.391 RESID 39 (D): CB 37.297 37.297 41.225 -3.928 RESID 40 (G): N 108.598 108.598 109.666 -1.068 RESID 40 (G): CA 43.584 43.584 46.113 -2.529 RESID 41 (E): N 117.861 117.861 126.335 -8.474 RESID 41 (E): HA 4.450 4.450 4.431 0.019 RESID 41 (E): CA 54.511 54.511 54.867 -0.356 RESID 41 (E): CB 30.945 30.945 28.248 2.697 RESID 42 (T): N 119.928 119.928 117.238 2.690 RESID 42 (T): HA 4.194 4.194 4.413 -0.219 RESID 42 (T): CA 60.176 60.176 62.008 -1.832 RESID 42 (T): CB 66.163 66.163 69.860 -3.697 RESID 43 (E): N 125.102 125.102 125.560 -0.458 RESID 43 (E): HA 4.893 4.893 4.330 0.563 RESID 43 (E): CA 53.090 53.090 56.509 -3.419 RESID 43 (E): CB 29.061 29.061 30.061 -1.000 RESID 44 (Q): N 124.959 124.959 124.274 0.685 RESID 44 (Q): HA 4.462 4.462 4.640 -0.178 RESID 44 (Q): CA 52.126 52.126 54.536 -2.410 RESID 44 (Q): CB 29.176 29.176 31.790 -2.614 RESID 45 (T): N 113.767 113.767 113.410 0.357 RESID 45 (T): HA 5.634 5.634 5.586 0.048 RESID 45 (T): CA 56.385 56.385 60.318 -3.933 RESID 45 (T): CB 68.822 68.822 71.570 -2.748 RESID 46 (F): N 120.057 120.057 120.322 -0.265 RESID 46 (F): HA 4.805 4.805 4.876 -0.071 RESID 46 (F): CA 51.951 51.951 55.167 -3.216 RESID 46 (F): CB 38.493 38.493 42.107 -3.614 RESID 47 (P): HA 4.373 4.373 4.491 -0.118 RESID 47 (P): CA 60.066 60.066 62.868 -2.802 RESID 47 (P): CB 29.969 29.969 32.231 -2.262 RESID 48 (F): N 129.118 129.118 124.721 4.397 RESID 48 (F): HA 4.716 4.716 4.615 0.101 RESID 48 (F): CA 53.642 53.642 58.047 -4.405 RESID 48 (F): CB 34.495 34.495 40.511 -6.016 RESID 49 (T): N 113.109 113.109 117.719 -4.610 RESID 49 (T): HA 4.297 4.297 4.783 -0.486 RESID 49 (T): CA 58.197 58.197 60.081 -1.885 RESID 49 (T): CB 66.854 66.854 71.663 -4.809 RESID 50 (R): N 119.044 119.044 120.378 -1.334 RESID 50 (R): HA 2.456 2.456 4.166 -1.710 RESID 50 (R): CA 56.521 56.521 59.135 -2.614 RESID 50 (R): CB 28.315 28.315 30.071 -1.756 RESID 51 (E): N 120.630 120.630 116.015 4.615 RESID 51 (E): HA 4.196 4.196 4.114 0.082 RESID 51 (E): CA 54.701 54.701 58.196 -3.495 RESID 51 (E): CB 24.324 24.324 29.338 -5.014 RESID 52 (K): N 115.141 115.141 114.191 0.950 RESID 52 (K): HA 4.292 4.292 4.540 -0.248 RESID 52 (K): CA 53.187 53.187 55.469 -2.282 RESID 52 (K): CB 31.194 31.194 32.572 -1.378 RESID 53 (W): N 117.588 117.588 123.634 -6.046 RESID 53 (W): HA 4.282 4.282 5.004 -0.722 RESID 53 (W): CA 56.561 56.561 56.505 0.056 RESID 53 (W): CB 28.574 28.574 30.920 -2.346 RESID 54 (A): N 131.231 131.231 128.983 2.248 RESID 54 (A): HA 4.222 4.222 4.280 -0.058 RESID 54 (A): CA 47.138 47.138 51.129 -3.991 RESID 54 (A): CB 16.566 16.566 19.360 -2.794 RESID 55 (L): N 122.229 122.229 124.618 -2.389 RESID 55 (L): HA 3.636 3.636 4.448 -0.812 RESID 55 (L): CA 52.591 52.591 54.940 -2.349 RESID 55 (L): CB 38.885 38.885 42.405 -3.520 RESID 56 (L): N 124.239 124.239 120.234 4.005 RESID 56 (L): HA 4.376 4.376 4.387 -0.011 RESID 56 (L): CA 51.116 51.116 53.441 -2.325 RESID 56 (L): CB 42.152 42.152 45.434 -3.282 RESID 57 (D): N 118.843 118.843 122.776 -3.933 RESID 57 (D): HA 4.780 4.780 4.842 -0.062 RESID 57 (D): CA 48.825 48.825 53.753 -4.928 RESID 57 (D): CB 40.656 40.656 42.358 -1.702 RESID 58 (E): N 118.066 118.066 120.314 -2.248 RESID 58 (E): HA 3.732 3.732 4.018 -0.286 RESID 58 (E): CA 56.148 56.148 59.101 -2.953 RESID 58 (E): CB 27.179 27.179 29.880 -2.700 RESID 59 (E): N 116.745 116.745 116.655 0.090 RESID 59 (E): HA 3.867 3.867 4.219 -0.352 RESID 59 (E): CA 55.484 55.484 58.566 -3.083 RESID 59 (E): CB 26.612 26.612 29.598 -2.986 RESID 60 (T): N 116.240 116.240 115.701 0.539 RESID 60 (T): HA 3.840 3.840 4.216 -0.376 RESID 60 (T): CA 63.401 63.401 65.459 -2.058 RESID 60 (T): CB 65.583 65.583 69.009 -3.426 RESID 61 (L): N 119.699 119.699 120.444 -0.745 RESID 61 (L): HA 3.711 3.711 3.827 -0.116 RESID 61 (L): CA 50.367 50.367 53.583 -3.216 RESID 61 (L): CB 37.650 37.650 38.891 -1.241 RESID 62 (K): N 119.750 119.750 122.021 -2.271 RESID 62 (K): HA 4.357 4.357 4.604 -0.247 RESID 62 (K): CA 52.658 52.658 54.956 -2.298 RESID 62 (K): CB 32.102 32.102 35.730 -3.627 RESID 63 (E): N 123.316 123.316 121.402 1.914 RESID 63 (E): HA 4.298 4.298 4.736 -0.438 RESID 63 (E): CA 53.975 53.975 56.094 -2.119 RESID 63 (E): CB 28.396 28.396 30.303 -1.907 RESID 64 (G): N 111.768 111.768 111.711 0.057 RESID 64 (G): CA 43.464 43.464 45.233 -1.769 RESID 65 (R): N 119.868 119.868 119.587 0.281 RESID 65 (R): HA 5.097 5.097 5.323 -0.226 RESID 65 (R): CA 52.906 52.906 54.798 -1.892 RESID 65 (R): CB 30.411 30.411 33.358 -2.947 RESID 66 (T): N 119.750 119.750 117.281 2.469 RESID 66 (T): HA 4.633 4.633 4.664 -0.031 RESID 66 (T): CA 58.475 58.475 60.800 -2.325 RESID 66 (T): CB 68.567 68.567 70.648 -2.081 RESID 67 (T): N 120.448 120.448 117.869 2.579 RESID 67 (T): HA 4.693 4.693 4.639 0.054 RESID 67 (T): CA 59.214 59.214 61.508 -2.294 RESID 67 (T): CB 67.414 67.414 70.236 -2.822 RESID 68 (E): N 125.400 125.400 125.879 -0.479 RESID 68 (E): HA 4.387 4.387 4.358 0.029 RESID 68 (E): CA 52.859 52.859 55.764 -2.905 RESID 68 (E): CB 28.036 28.036 30.280 -2.244 RESID 69 (E): N 123.427 123.427 119.882 3.545 RESID 69 (E): HA 4.000 4.000 4.386 -0.386 RESID 69 (E): CA 56.050 56.050 56.935 -0.885 RESID 69 (E): CB 27.102 27.102 30.120 -3.018 RESID 70 (E): N 117.356 117.356 118.247 -0.891 RESID 70 (E): HA 4.162 4.162 4.506 -0.344 RESID 70 (E): CA 54.531 54.531 56.242 -1.712 RESID 70 (E): CB 26.435 26.435 30.454 -4.019 RESID 71 (G): N 107.407 107.407 109.069 -1.662 RESID 71 (G): CA 42.704 42.704 44.722 -2.018 RESID 72 (G): N 109.557 109.557 110.671 -1.114 RESID 72 (G): CA 42.340 42.340 45.583 -3.243 RESID 73 (T): N 118.184 118.184 116.826 1.358 RESID 73 (T): HA 4.857 4.857 4.781 0.076 RESID 73 (T): CA 59.730 59.730 62.475 -2.745 RESID 73 (T): CB 67.574 67.574 70.608 -3.034 RESID 74 (Y): N 131.149 131.149 128.810 2.339 RESID 74 (Y): HA 4.168 4.168 3.888 0.280 RESID 74 (Y): CA 55.312 55.312 57.178 -1.866 RESID 74 (Y): CB 37.758 37.758 39.214 -1.456 RESID 75 (I): N 129.048 129.048 126.532 2.516 RESID 75 (I): HA 4.448 4.448 4.469 -0.021 RESID 75 (I): CA 57.779 57.779 60.390 -2.611 RESID 75 (I): CB 38.479 38.479 41.058 -2.579 RESID 76 (S): N 121.904 121.904 122.282 -0.378 RESID 76 (S): HA 5.030 5.030 5.039 -0.009 RESID 76 (S): CA 53.413 53.413 56.901 -3.489 RESID 76 (S): CB 61.927 61.927 65.192 -3.265 RESID 77 (H): N 118.440 118.440 120.376 -1.936 RESID 77 (H): HA 5.014 5.014 4.882 0.132 RESID 77 (H): CA 50.688 50.688 54.540 -3.852 RESID 77 (H): CB 27.929 27.929 32.477 -4.548 RESID 78 (F): N 120.652 120.652 115.228 5.424 RESID 78 (F): HA 5.173 5.173 5.036 0.137 RESID 78 (F): CA 56.232 56.232 55.806 0.426 RESID 78 (F): CB 35.559 35.559 41.062 -5.503 RESID 79 (T): N 117.865 117.865 114.558 3.307 RESID 79 (T): HA 3.776 3.776 3.802 -0.026 RESID 79 (T): CA 59.561 59.561 63.055 -3.494 RESID 79 (T): CB 64.685 64.685 68.872 -4.187 RESID 80 (V): N 121.160 121.160 123.849 -2.689 RESID 80 (V): HA 4.068 4.068 4.170 -0.102 RESID 80 (V): CA 59.899 59.899 62.163 -2.264 RESID 80 (V): CB 32.895 32.895 31.834 1.061 RESID 81 (N): N 128.181 128.181 125.961 2.220 RESID 81 (N): HA 4.875 4.875 4.973 -0.097 RESID 81 (N): CA 49.074 49.074 52.963 -3.889 RESID 81 (N): CB 36.209 36.209 39.546 -3.337 RESID 82 (E): N 121.769 121.769 123.842 -2.073 RESID 82 (E): HA 4.781 4.781 4.937 -0.156 RESID 82 (E): CA 51.861 51.861 53.215 -1.354 RESID 82 (E): CB 27.038 27.038 30.728 -3.690 RESID 83 (P): HA 4.209 4.209 4.351 -0.142 RESID 83 (P): CA 63.451 63.451 65.476 -2.025 RESID 83 (P): CB 29.466 29.466 32.153 -2.687 RESID 84 (A): N 113.294 113.294 115.670 -2.376 RESID 84 (A): HA 4.676 4.676 4.193 0.483 RESID 84 (A): CA 47.925 47.925 52.123 -4.198 RESID 84 (A): CB 17.610 17.610 20.111 -2.501 RESID 85 (H): N 119.622 119.622 118.652 0.970 RESID 85 (H): HA 5.579 5.579 5.808 -0.229 RESID 85 (H): CA 52.829 52.829 55.024 -2.195 RESID 85 (H): CB 28.755 28.755 32.381 -3.626 RESID 86 (K): N 124.978 124.978 124.462 0.516 RESID 86 (K): HA 5.010 5.010 5.125 -0.115 RESID 86 (K): CA 51.323 51.323 54.670 -3.347 RESID 86 (K): CB 34.290 34.290 36.943 -2.653 RESID 87 (E): N 119.737 119.737 118.124 1.613 RESID 87 (E): HA 5.601 5.601 5.245 0.356 RESID 87 (E): CA 52.704 52.704 54.813 -2.110 RESID 87 (E): CB 29.281 29.281 34.148 -4.867 RESID 88 (F): N 125.272 125.272 122.538 2.734 RESID 88 (F): HA 4.715 4.715 5.058 -0.343 RESID 88 (F): CA 53.663 53.663 56.944 -3.281 RESID 88 (F): CB 41.463 41.463 41.940 -0.477 RESID 89 (E): N 125.171 125.171 127.687 -2.516 RESID 89 (E): HA 5.310 5.310 4.967 0.343 RESID 89 (E): CA 51.795 51.795 55.469 -3.674 RESID 89 (E): CB 32.550 32.550 31.650 0.900 RESID 90 (A): N 123.704 123.704 126.937 -3.233 RESID 90 (A): HA 5.367 5.367 5.321 0.046 RESID 90 (A): CA 46.881 46.881 49.920 -3.039 RESID 90 (A): CB 21.262 21.262 22.748 -1.486 RESID 91 (G): N 106.808 106.808 106.687 0.121 RESID 91 (G): CA 43.188 43.188 45.947 -2.759 RESID 92 (Y): N 118.939 118.939 119.090 -0.151 RESID 92 (Y): HA 4.733 4.733 5.282 -0.549 RESID 92 (Y): CA 54.409 54.409 58.984 -4.575 RESID 92 (Y): CB 36.373 36.373 39.332 -2.959 RESID 93 (D): N 121.558 121.558 121.552 0.006 RESID 93 (D): HA 4.314 4.314 4.474 -0.160 RESID 93 (D): CA 52.738 52.738 55.487 -2.749 RESID 93 (D): CB 39.069 39.069 41.938 -2.869 RESID 94 (E): N 119.338 119.338 118.421 0.917 RESID 94 (E): HA 3.931 3.931 4.033 -0.102 RESID 94 (E): CA 55.269 55.269 58.131 -2.862 RESID 94 (E): CB 25.439 25.439 29.636 -4.197 RESID 95 (S): N 113.672 113.672 113.687 -0.015 RESID 95 (S): HA 4.725 4.725 4.677 0.048 RESID 95 (S): CA 54.583 54.583 57.579 -2.996 RESID 95 (S): CB 62.698 62.698 64.957 -2.259 RESID 96 (E): N 122.863 122.863 120.998 1.865 RESID 96 (E): HA 4.432 4.432 4.667 -0.235 RESID 96 (E): CA 52.332 52.332 54.519 -2.187 RESID 96 (E): CB 26.104 26.104 29.399 -3.295 RESID 97 (P): HA 4.389 4.389 4.533 -0.144 RESID 97 (P): CA 61.454 61.454 63.050 -1.596 RESID 97 (P): CB 29.668 29.668 32.644 -2.976 RESID 98 (S): N 118.366 118.366 112.947 5.419 RESID 98 (S): HA 4.615 4.615 4.679 -0.064 RESID 98 (S): CA 57.502 57.502 58.743 -1.241 RESID 98 (S): CB 61.792 61.792 65.592 -3.800 RESID 99 (L): N 121.485 121.485 120.953 0.532 RESID 99 (L): HA 5.180 5.180 5.230 -0.050 RESID 99 (L): CA 51.593 51.593 54.895 -3.302 RESID 99 (L): CB 43.908 43.908 46.352 -2.444 RESID 100 (R): N 125.811 125.811 125.508 0.303 RESID 100 (R): HA 5.758 5.758 4.755 1.003 RESID 100 (R): CA 52.224 52.224 56.215 -3.991 RESID 100 (R): CB 31.740 31.740 31.686 0.054 RESID 101 (V): N 124.952 124.952 121.699 3.253 RESID 101 (V): HA 4.517 4.517 4.311 0.206 RESID 101 (V): CA 59.407 59.407 61.259 -1.852 RESID 101 (V): CB 33.087 33.087 34.538 -1.451 RESID 102 (V): N 126.668 126.668 124.778 1.890 RESID 102 (V): HA 4.526 4.526 4.562 -0.036 RESID 102 (V): CA 59.611 59.611 61.172 -1.561 RESID 102 (V): CB 30.749 30.749 34.162 -3.413 RESID 103 (F): N 124.322 124.322 127.930 -3.608 RESID 103 (F): HA 5.837 5.837 5.483 0.354 RESID 103 (F): CA 52.830 52.830 56.472 -3.642 RESID 103 (F): CB 40.252 40.252 42.116 -1.864 RESID 104 (E): N 120.891 120.891 124.320 -3.429 RESID 104 (E): HA 5.198 5.198 5.003 0.195 RESID 104 (E): CA 52.919 52.919 54.495 -1.576 RESID 104 (E): CB 32.665 32.665 34.024 -1.359 RESID 105 (L): N 127.838 127.838 129.906 -2.068 RESID 105 (L): HA 3.930 3.930 4.086 -0.156 RESID 105 (L): CA 50.966 50.966 54.087 -3.121 RESID 105 (L): CB 39.839 39.839 41.230 -1.391 RESID 106 (T): N 123.343 123.343 122.221 1.122 RESID 106 (T): HA 4.314 4.314 4.570 -0.256 RESID 106 (T): CA 59.122 59.122 61.227 -2.106 RESID 106 (T): CB 68.330 68.330 71.458 -3.128 RESID 107 (D): N 128.035 128.035 124.544 3.491 RESID 107 (D): HA 4.167 4.167 4.212 -0.045 RESID 107 (D): CA 52.595 52.595 55.155 -2.560 RESID 107 (D): CB 37.152 37.152 40.893 -3.741 RESID 108 (G): N 101.908 101.908 102.566 -0.658 RESID 108 (G): CA 43.613 43.613 45.351 -1.738 RESID 109 (K): N 120.810 120.810 120.315 0.495 RESID 109 (K): HA 4.453 4.453 4.751 -0.298 RESID 109 (K): CA 51.965 51.965 53.687 -1.722 RESID 109 (K): CB 34.435 34.435 34.807 -0.372 RESID 110 (W): N 120.865 120.865 124.278 -3.413 RESID 110 (W): HA 4.270 4.270 4.830 -0.560 RESID 110 (W): CA 54.864 54.864 57.381 -2.517 RESID 110 (W): CB 25.142 25.142 29.131 -3.989 RESID 111 (Y): N 114.452 114.452 122.998 -8.546 RESID 111 (Y): HA 5.183 5.183 4.925 0.258 RESID 111 (Y): CA 53.665 53.665 57.453 -3.788 RESID 111 (Y): CB 40.644 40.644 40.562 0.082 RESID 112 (V): N 120.454 120.454 121.557 -1.103 RESID 112 (V): HA 4.283 4.283 4.182 0.101 RESID 112 (V): CA 57.745 57.745 63.841 -6.096 RESID 112 (V): CB 30.303 30.303 31.597 -1.294 RESID 113 (T): N 114.151 114.151 113.822 0.329 RESID 113 (T): HA 4.544 4.544 4.575 -0.031 RESID 113 (T): CA 57.806 57.806 61.302 -3.496 RESID 113 (T): CB 66.437 66.437 70.333 -3.896 RESID 114 (D): N 119.295 119.295 119.975 -0.680 RESID 114 (D): HA 5.159 5.159 4.962 0.197 RESID 114 (D): CA 51.066 51.066 53.884 -2.818 RESID 114 (D): CB 41.002 41.002 44.719 -3.717 RESID 115 (C): N 121.495 121.495 120.793 0.702 RESID 115 (C): HA 5.385 5.385 4.771 0.614 RESID 115 (C): CA 54.221 54.221 58.373 -4.152 RESID 115 (C): CB 28.511 28.511 29.728 -1.217 RESID 116 (Y): N 127.613 127.613 128.665 -1.052 RESID 116 (Y): HA 4.899 4.899 4.764 0.135 RESID 116 (Y): CA 55.090 55.090 57.568 -2.478 RESID 116 (Y): CB 39.100 39.100 40.590 -1.490 RESID 117 (N): N 126.273 126.273 125.249 1.024 RESID 117 (N): HA 4.670 4.670 5.118 -0.448 RESID 117 (N): CA 49.626 49.626 52.586 -2.960 RESID 117 (N): CB 39.486 39.486 41.994 -2.508 RESID 118 (D): N 124.842 124.842 126.310 -1.468 RESID 118 (D): HA 4.060 4.060 4.344 -0.284 RESID 118 (D): CA 53.561 53.561 56.803 -3.242 RESID 118 (D): CB 38.607 38.607 41.127 -2.520 RESID 119 (W): N 121.403 121.403 117.565 3.838 RESID 119 (W): HA 4.004 4.004 3.959 0.045 RESID 119 (W): CA 58.514 58.514 59.515 -1.001 RESID 119 (W): CB 27.109 27.109 28.070 -0.961 RESID 120 (Y): N 115.842 115.842 118.416 -2.574 RESID 120 (Y): HA 4.808 4.808 4.640 0.168 RESID 120 (Y): CB 34.971 34.971 36.357 -1.386 RESID 121 (N): N 115.229 115.229 117.322 -2.093 RESID 121 (N): HA 4.825 4.825 4.817 0.008 RESID 121 (N): CA 50.580 50.580 51.631 -1.051 RESID 121 (N): CB 37.735 37.735 39.804 -2.069 RESID 122 (F): N 116.514 116.514 118.477 -1.963 RESID 122 (F): HA 4.692 4.692 4.312 0.380 RESID 122 (F): CA 56.903 56.903 60.834 -3.931 RESID 122 (F): CB 37.008 37.008 39.015 -2.007 RESID 123 (D): N 116.397 116.397 118.535 -2.138 RESID 123 (D): HA 4.629 4.629 4.616 0.013 RESID 123 (D): CA 51.135 51.135 55.628 -4.493 RESID 123 (D): CB 38.284 38.284 41.418 -3.134 RESID 124 (L): N 127.948 127.948 122.492 5.456 RESID 124 (L): HA 4.380 4.380 4.901 -0.521 RESID 124 (L): CA 50.866 50.866 50.666 0.200 RESID 124 (L): CB 40.630 40.630 42.960 -2.330 RESID 125 (P): HA 4.526 4.526 4.468 0.058 RESID 125 (P): CA 59.738 59.738 61.949 -2.211 RESID 125 (P): CB 29.914 29.914 32.806 -2.892 RESID 126 (I): N 124.581 124.581 120.828 3.753 RESID 126 (I): HA 3.522 3.522 3.542 -0.020 RESID 126 (I): CA 62.994 62.994 64.609 -1.615 RESID 126 (I): CB 35.641 35.641 37.463 -1.822 RESID 127 (N): N 115.351 115.351 116.568 -1.217 RESID 127 (N): HA 4.510 4.510 4.490 0.020 RESID 127 (N): CA 52.066 52.066 55.381 -3.315 RESID 127 (N): CB 34.765 34.765 37.950 -3.184 RESID 128 (E): N 117.871 117.871 117.241 0.630 RESID 128 (E): HA 4.580 4.580 4.643 -0.063 RESID 128 (E): CA 53.200 53.200 55.459 -2.259 RESID 128 (E): CB 27.574 27.574 30.721 -3.147 RESID 129 (L): N 125.598 125.598 122.830 2.768 RESID 129 (L): HA 3.929 3.929 4.104 -0.175 RESID 129 (L): CA 56.888 56.888 58.159 -1.271 RESID 129 (L): CB 38.579 38.579 42.166 -3.587 RESID 130 (E): N 118.323 118.323 118.238 0.085 RESID 130 (E): HA 3.805 3.805 3.878 -0.073 RESID 130 (E): CA 57.956 57.956 59.799 -1.843 RESID 130 (E): CB 25.754 25.754 28.966 -3.212 RESID 131 (E): N 119.505 119.505 117.806 1.699 RESID 131 (E): HA 4.003 4.003 4.129 -0.126 RESID 131 (E): CA 56.386 56.386 59.648 -3.262 RESID 131 (E): CB 26.260 26.260 29.176 -2.916 RESID 132 (T): N 120.951 120.951 116.939 4.012 RESID 132 (T): HA 4.446 4.446 4.183 0.263 RESID 132 (T): CA 65.573 65.573 66.253 -0.680 RESID 132 (T): CB 65.206 65.206 68.496 -3.289 RESID 133 (I): N 122.408 122.408 121.525 0.883 RESID 133 (I): HA 3.497 3.497 3.812 -0.315 RESID 133 (I): CA 62.995 62.995 64.850 -1.855 RESID 133 (I): CB 35.865 35.865 37.504 -1.639 RESID 134 (Q): N 117.338 117.338 117.133 0.205 RESID 134 (Q): HA 3.833 3.833 4.028 -0.195 RESID 134 (Q): CA 56.392 56.392 58.057 -1.665 RESID 134 (Q): CB 25.301 25.301 28.779 -3.478 RESID 135 (A): N 124.525 124.525 123.635 0.890 RESID 135 (A): HA 4.047 4.047 4.140 -0.093 RESID 135 (A): CA 52.691 52.691 55.124 -2.433 RESID 135 (A): CB 15.340 15.340 18.309 -2.970 RESID 136 (V): N 122.904 122.904 116.996 5.908 RESID 136 (V): HA 2.608 2.608 3.470 -0.862 RESID 136 (V): CA 63.846 63.846 64.288 -0.442 RESID 136 (V): CB 28.638 28.638 31.092 -2.454 RESID 137 (Q): N 118.061 118.061 117.863 0.198 RESID 137 (Q): HA 3.927 3.927 4.101 -0.174 RESID 137 (Q): CA 55.968 55.968 58.648 -2.679 RESID 137 (Q): CB 24.495 24.495 28.334 -3.839 RESID 138 (E): N 120.790 120.790 120.680 0.110 RESID 138 (E): HA 4.045 4.045 4.093 -0.048 RESID 138 (E): CA 56.867 56.867 59.498 -2.631 RESID 138 (E): CB 26.541 26.541 29.291 -2.750 RESID 139 (E): N 121.226 121.226 118.366 2.860 RESID 139 (E): HA 4.182 4.182 4.052 0.130 RESID 139 (E): CA 56.721 56.721 59.149 -2.428 RESID 139 (E): CB 25.841 25.841 29.075 -3.234 RESID 140 (N): N 120.529 120.529 119.646 0.883 RESID 140 (N): HA 4.458 4.458 4.527 -0.069 RESID 140 (N): CA 52.297 52.297 55.991 -3.694 RESID 140 (N): CB 34.807 34.807 38.446 -3.639 RESID 141 (K): N 121.169 121.169 120.695 0.474 RESID 141 (K): HA 4.064 4.064 4.140 -0.076 RESID 141 (K): CA 56.993 56.993 59.573 -2.580 RESID 141 (K): CB 29.629 29.629 32.086 -2.457 RESID 142 (A): N 120.854 120.854 122.117 -1.263 RESID 142 (A): HA 4.168 4.168 4.120 0.048 RESID 142 (A): CA 52.204 52.204 54.862 -2.658 RESID 142 (A): CB 15.449 15.449 18.158 -2.709 RESID 143 (F): N 120.133 120.133 119.923 0.210 RESID 143 (F): HA 4.181 4.181 4.295 -0.114 RESID 143 (F): CA 58.667 58.667 61.456 -2.789 RESID 143 (F): CB 36.480 36.480 39.581 -3.101 RESID 144 (E): N 118.965 118.965 118.808 0.157 RESID 144 (E): HA 3.785 3.785 4.102 -0.317 RESID 144 (E): CA 56.663 56.663 58.947 -2.284 RESID 144 (E): CB 27.140 27.140 29.247 -2.107 RESID 145 (E): N 116.830 116.830 121.142 -4.312 RESID 145 (E): HA 3.916 3.916 4.096 -0.180 RESID 145 (E): CA 56.276 56.276 59.112 -2.836 RESID 145 (E): CB 27.198 27.198 29.748 -2.550 RESID 146 (L): N 116.089 116.089 117.071 -0.982 RESID 146 (L): HA 4.031 4.031 4.267 -0.236 RESID 146 (L): CA 52.862 52.862 54.834 -1.972 RESID 146 (L): CB 40.904 40.904 42.425 -1.521 RESID 147 (H): N 115.784 115.784 117.606 -1.822 RESID 147 (H): HA 5.004 5.004 4.879 0.125 RESID 147 (H): CA 48.853 48.853 53.046 -4.193 RESID 147 (H): CB 25.848 25.848 30.876 -5.028 N HA C CA CB H RESID 3 (E): -0.947 -0.329 ----- -1.657 -1.954 ----- RESID 4 (E): -1.513 -0.094 ----- -3.227 -2.040 ----- RESID 5 (E): 5.431 -0.562 ----- -1.034 -2.284 ----- RESID 6 (D): 5.158 0.009 ----- -1.658 -1.177 ----- RESID 7 (F): 14.714 -0.836 ----- 2.161 -2.691 ----- RESID 8 (K): -2.714 -1.023 ----- -0.259 -4.855 ----- RESID 9 (T): 0.027 -0.389 ----- -2.384 -2.859 ----- RESID 10 (F): 3.038 -0.209 ----- -1.689 -2.984 ----- RESID 11 (L): 1.495 -0.195 ----- -2.848 -2.535 ----- RESID 12 (Q): -0.001 -0.261 ----- -2.682 -3.020 ----- RESID 13 (K): 1.565 -0.372 ----- -2.242 -2.746 ----- RESID 14 (F): -0.841 -0.571 ----- -1.218 -1.415 ----- RESID 15 (T): -8.271 -0.328 ----- -4.187 -1.374 ----- RESID 16 (S): -4.206 -0.514 ----- -2.067 -1.437 ----- RESID 17 (S): -1.181 -0.312 ----- -5.356 -3.493 ----- RESID 18 (A): 2.879 -0.160 ----- -3.180 -1.669 ----- RESID 19 (S): -3.077 -0.001 ----- -3.782 -3.281 ----- RESID 20 (F): 1.771 -0.070 ----- -1.410 -2.310 ----- RESID 21 (Q): 2.955 -0.112 ----- -1.770 -3.401 ----- RESID 22 (Y): -5.976 -0.008 ----- -1.126 -2.119 ----- RESID 23 (S): 0.554 0.040 ----- -2.472 -2.318 ----- RESID 24 (R): 1.295 0.120 ----- -4.633 -3.426 ----- RESID 25 (I): -2.101 -0.360 ----- -2.900 -3.093 ----- RESID 26 (K): 0.051 0.001 ----- -4.165 -4.423 ----- RESID 27 (F): 2.630 -0.565 ----- -0.411 -0.351 ----- RESID 28 (P): ----- 0.063 ----- -3.830 -1.697 ----- RESID 29 (L): 0.871 -0.408 ----- -1.159 -4.686 ----- RESID 30 (K): -2.148 -0.345 ----- -0.591 -2.324 ----- RESID 31 (S): 0.088 0.036 ----- -1.230 -4.418 ----- RESID 32 (P): ----- 0.120 ----- -3.038 -2.387 ----- RESID 33 (I): -0.608 -0.083 ----- -2.441 -1.435 ----- RESID 34 (A): 0.583 0.246 ----- -2.582 -1.648 ----- RESID 35 (L): -0.066 0.436 ----- -1.765 -0.540 ----- RESID 36 (L): 0.903 0.402 ----- -2.932 0.449 ----- RESID 37 (K): -4.471 0.168 ----- -2.301 -1.932 ----- RESID 38 (D): 1.752 -0.265 ----- -1.163 -1.579 ----- RESID 39 (D): -2.777 -0.428 ----- -2.391 -3.928 ----- RESID 40 (G): -1.068 ----- ----- -2.529 ----- ----- RESID 41 (E): -8.474 0.019 ----- -0.356 2.697 ----- RESID 42 (T): 2.690 -0.219 ----- -1.832 -3.697 ----- RESID 43 (E): -0.458 0.563 ----- -3.419 -1.000 ----- RESID 44 (Q): 0.685 -0.178 ----- -2.410 -2.614 ----- RESID 45 (T): 0.357 0.048 ----- -3.933 -2.748 ----- RESID 46 (F): -0.265 -0.071 ----- -3.216 -3.614 ----- RESID 47 (P): ----- -0.118 ----- -2.802 -2.262 ----- RESID 48 (F): 4.397 0.101 ----- -4.405 -6.016 ----- RESID 49 (T): -4.610 -0.486 ----- -1.885 -4.809 ----- RESID 50 (R): -1.334 -1.710 ----- -2.614 -1.756 ----- RESID 51 (E): 4.615 0.082 ----- -3.495 -5.014 ----- RESID 52 (K): 0.950 -0.248 ----- -2.282 -1.378 ----- RESID 53 (W): -6.046 -0.722 ----- 0.056 -2.346 ----- RESID 54 (A): 2.248 -0.058 ----- -3.991 -2.794 ----- RESID 55 (L): -2.389 -0.812 ----- -2.349 -3.520 ----- RESID 56 (L): 4.005 -0.011 ----- -2.325 -3.282 ----- RESID 57 (D): -3.933 -0.062 ----- -4.928 -1.702 ----- RESID 58 (E): -2.248 -0.286 ----- -2.953 -2.700 ----- RESID 59 (E): 0.090 -0.352 ----- -3.083 -2.986 ----- RESID 60 (T): 0.539 -0.376 ----- -2.058 -3.426 ----- RESID 61 (L): -0.745 -0.116 ----- -3.216 -1.241 ----- RESID 62 (K): -2.271 -0.247 ----- -2.298 -3.627 ----- RESID 63 (E): 1.914 -0.438 ----- -2.119 -1.907 ----- RESID 64 (G): 0.057 ----- ----- -1.769 ----- ----- RESID 65 (R): 0.281 -0.226 ----- -1.892 -2.947 ----- RESID 66 (T): 2.469 -0.031 ----- -2.325 -2.081 ----- RESID 67 (T): 2.579 0.054 ----- -2.294 -2.822 ----- RESID 68 (E): -0.479 0.029 ----- -2.905 -2.244 ----- RESID 69 (E): 3.545 -0.386 ----- -0.885 -3.018 ----- RESID 70 (E): -0.891 -0.344 ----- -1.712 -4.019 ----- RESID 71 (G): -1.662 ----- ----- -2.018 ----- ----- RESID 72 (G): -1.114 ----- ----- -3.243 ----- ----- RESID 73 (T): 1.358 0.076 ----- -2.745 -3.034 ----- RESID 74 (Y): 2.339 0.280 ----- -1.866 -1.456 ----- RESID 75 (I): 2.516 -0.021 ----- -2.611 -2.579 ----- RESID 76 (S): -0.378 -0.009 ----- -3.489 -3.265 ----- RESID 77 (H): -1.936 0.132 ----- -3.852 -4.548 ----- RESID 78 (F): 5.424 0.137 ----- 0.426 -5.503 ----- RESID 79 (T): 3.307 -0.026 ----- -3.494 -4.187 ----- RESID 80 (V): -2.689 -0.102 ----- -2.264 1.061 ----- RESID 81 (N): 2.220 -0.097 ----- -3.889 -3.337 ----- RESID 82 (E): -2.073 -0.156 ----- -1.354 -3.690 ----- RESID 83 (P): ----- -0.142 ----- -2.025 -2.687 ----- RESID 84 (A): -2.376 0.483 ----- -4.198 -2.501 ----- RESID 85 (H): 0.970 -0.229 ----- -2.195 -3.626 ----- RESID 86 (K): 0.516 -0.115 ----- -3.347 -2.653 ----- RESID 87 (E): 1.613 0.356 ----- -2.110 -4.867 ----- RESID 88 (F): 2.734 -0.343 ----- -3.281 -0.477 ----- RESID 89 (E): -2.516 0.343 ----- -3.674 0.900 ----- RESID 90 (A): -3.233 0.046 ----- -3.039 -1.486 ----- RESID 91 (G): 0.121 ----- ----- -2.759 ----- ----- RESID 92 (Y): -0.151 -0.549 ----- -4.575 -2.959 ----- RESID 93 (D): 0.006 -0.160 ----- -2.749 -2.869 ----- RESID 94 (E): 0.917 -0.102 ----- -2.862 -4.197 ----- RESID 95 (S): -0.015 0.048 ----- -2.996 -2.259 ----- RESID 96 (E): 1.865 -0.235 ----- -2.187 -3.295 ----- RESID 97 (P): ----- -0.144 ----- -1.596 -2.976 ----- RESID 98 (S): 5.419 -0.064 ----- -1.241 -3.800 ----- RESID 99 (L): 0.532 -0.050 ----- -3.302 -2.444 ----- RESID 100 (R): 0.303 1.003 ----- -3.991 0.054 ----- RESID 101 (V): 3.253 0.206 ----- -1.852 -1.451 ----- RESID 102 (V): 1.890 -0.036 ----- -1.561 -3.413 ----- RESID 103 (F): -3.608 0.354 ----- -3.642 -1.864 ----- RESID 104 (E): -3.429 0.195 ----- -1.576 -1.359 ----- RESID 105 (L): -2.068 -0.156 ----- -3.121 -1.391 ----- RESID 106 (T): 1.122 -0.256 ----- -2.106 -3.128 ----- RESID 107 (D): 3.491 -0.045 ----- -2.560 -3.741 ----- RESID 108 (G): -0.658 ----- ----- -1.738 ----- ----- RESID 109 (K): 0.495 -0.298 ----- -1.722 -0.372 ----- RESID 110 (W): -3.413 -0.560 ----- -2.517 -3.989 ----- RESID 111 (Y): -8.546 0.258 ----- -3.788 0.082 ----- RESID 112 (V): -1.103 0.101 ----- -6.096 -1.294 ----- RESID 113 (T): 0.329 -0.031 ----- -3.496 -3.896 ----- RESID 114 (D): -0.680 0.197 ----- -2.818 -3.717 ----- RESID 115 (C): 0.702 0.614 ----- -4.152 -1.217 ----- RESID 116 (Y): -1.052 0.135 ----- -2.478 -1.490 ----- RESID 117 (N): 1.024 -0.448 ----- -2.960 -2.508 ----- RESID 118 (D): -1.468 -0.284 ----- -3.242 -2.520 ----- RESID 119 (W): 3.838 0.045 ----- -1.001 -0.961 ----- RESID 120 (Y): -2.574 0.168 ----- ----- -1.386 ----- RESID 121 (N): -2.093 0.008 ----- -1.051 -2.069 ----- RESID 122 (F): -1.963 0.380 ----- -3.931 -2.007 ----- RESID 123 (D): -2.138 0.013 ----- -4.493 -3.134 ----- RESID 124 (L): 5.456 -0.521 ----- 0.200 -2.330 ----- RESID 125 (P): ----- 0.058 ----- -2.211 -2.892 ----- RESID 126 (I): 3.753 -0.020 ----- -1.615 -1.822 ----- RESID 127 (N): -1.217 0.020 ----- -3.315 -3.184 ----- RESID 128 (E): 0.630 -0.063 ----- -2.259 -3.147 ----- RESID 129 (L): 2.768 -0.175 ----- -1.271 -3.587 ----- RESID 130 (E): 0.085 -0.073 ----- -1.843 -3.212 ----- RESID 131 (E): 1.699 -0.126 ----- -3.262 -2.916 ----- RESID 132 (T): 4.012 0.263 ----- -0.680 -3.289 ----- RESID 133 (I): 0.883 -0.315 ----- -1.855 -1.639 ----- RESID 134 (Q): 0.205 -0.195 ----- -1.665 -3.478 ----- RESID 135 (A): 0.890 -0.093 ----- -2.433 -2.970 ----- RESID 136 (V): 5.908 -0.862 ----- -0.442 -2.454 ----- RESID 137 (Q): 0.198 -0.174 ----- -2.679 -3.839 ----- RESID 138 (E): 0.110 -0.048 ----- -2.631 -2.750 ----- RESID 139 (E): 2.860 0.130 ----- -2.428 -3.234 ----- RESID 140 (N): 0.883 -0.069 ----- -3.694 -3.639 ----- RESID 141 (K): 0.474 -0.076 ----- -2.580 -2.457 ----- RESID 142 (A): -1.263 0.048 ----- -2.658 -2.709 ----- RESID 143 (F): 0.210 -0.114 ----- -2.789 -3.101 ----- RESID 144 (E): 0.157 -0.317 ----- -2.284 -2.107 ----- RESID 145 (E): -4.312 -0.180 ----- -2.836 -2.550 ----- RESID 146 (L): -0.982 -0.236 ----- -1.972 -1.521 ----- RESID 147 (H): -1.822 0.125 ----- -4.193 -5.028 ----- DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 140 Average Difference: -0.142 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 140 Average Difference: 0.116 +/- 0.323 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: 2.744 ppm Count: 145 Average Difference: 2.478 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 2.892 ppm Count: 140 Average Difference: 2.580 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 124.527 -0.853 RESID 2 (A): HA 4.262 4.262 4.246 0.016 RESID 2 (A): CA 49.905 49.905 52.463 -2.558 RESID 2 (A): CB 16.707 16.707 18.802 -2.095 RESID 3 (E): N 120.007 120.007 123.966 -3.959 RESID 3 (E): HA 4.182 4.182 4.575 -0.393 RESID 3 (E): CA 53.993 53.993 56.286 -2.293 RESID 3 (E): CB 27.379 27.379 30.571 -3.192 RESID 4 (E): N 121.709 121.709 121.403 0.306 RESID 4 (E): HA 4.288 4.288 4.857 -0.569 RESID 4 (E): CA 53.126 53.126 55.099 -1.973 RESID 4 (E): CB 28.453 28.453 32.127 -3.674 RESID 5 (E): N 124.201 124.201 120.450 3.751 RESID 5 (E): HA 4.069 4.069 4.509 -0.440 RESID 5 (E): CA 54.491 54.491 56.432 -1.941 RESID 5 (E): CB 30.450 30.450 31.669 -1.219 RESID 6 (D): N 127.838 127.838 124.905 2.933 RESID 6 (D): HA 4.667 4.667 4.868 -0.201 RESID 6 (D): CA 51.768 51.768 52.340 -0.572 RESID 6 (D): CB 40.407 40.407 43.005 -2.599 RESID 7 (F): N 129.423 129.423 123.303 6.120 RESID 7 (F): HA 3.372 3.372 3.796 -0.424 RESID 7 (F): CA 60.165 60.165 59.803 0.362 RESID 7 (F): CB 36.506 36.506 38.521 -2.015 RESID 8 (K): N 117.736 117.736 120.051 -2.315 RESID 8 (K): HA 3.485 3.485 4.212 -0.727 RESID 8 (K): CA 57.322 57.322 58.625 -1.303 RESID 8 (K): CB 28.874 28.874 33.301 -4.427 RESID 9 (T): N 117.018 117.018 117.502 -0.484 RESID 9 (T): HA 3.747 3.747 3.978 -0.231 RESID 9 (T): CA 63.682 63.682 67.144 -3.462 RESID 9 (T): CB 65.715 65.715 68.674 -2.959 RESID 10 (F): N 123.333 123.333 120.856 2.477 RESID 10 (F): HA 4.082 4.082 4.422 -0.340 RESID 10 (F): CA 57.766 57.766 60.171 -2.405 RESID 10 (F): CB 34.910 34.910 38.105 -3.195 RESID 11 (L): N 121.781 121.781 121.076 0.705 RESID 11 (L): HA 2.811 2.811 3.270 -0.459 RESID 11 (L): CA 54.264 54.264 57.888 -3.624 RESID 11 (L): CB 38.576 38.576 41.415 -2.839 RESID 12 (Q): N 117.748 117.748 118.009 -0.261 RESID 12 (Q): HA 3.703 3.703 3.953 -0.250 RESID 12 (Q): CA 55.871 55.871 58.688 -2.817 RESID 12 (Q): CB 25.433 25.433 28.567 -3.134 RESID 13 (K): N 120.826 120.826 118.608 2.218 RESID 13 (K): HA 3.479 3.479 4.004 -0.525 RESID 13 (K): CA 56.725 56.725 58.560 -1.835 RESID 13 (K): CB 29.277 29.277 32.579 -3.302 RESID 14 (F): N 120.031 120.031 121.433 -1.402 RESID 14 (F): HA 3.951 3.951 4.586 -0.635 RESID 14 (F): CA 59.834 59.834 60.868 -1.034 RESID 14 (F): CB 38.029 38.029 39.255 -1.226 RESID 15 (T): N 102.008 102.008 110.757 -8.749 RESID 15 (T): HA 4.125 4.125 4.597 -0.472 RESID 15 (T): CA 59.674 59.674 64.332 -4.659 RESID 15 (T): CB 67.186 67.186 68.727 -1.541 RESID 16 (S): N 111.888 111.888 116.912 -5.024 RESID 16 (S): HA 4.149 4.149 4.816 -0.667 RESID 16 (S): CA 55.591 55.591 57.556 -1.965 RESID 16 (S): CB 62.059 62.059 64.181 -2.122 RESID 17 (S): N 115.534 115.534 114.961 0.573 RESID 17 (S): HA 4.593 4.593 4.675 -0.082 RESID 17 (S): CA 53.397 53.397 57.387 -3.990 RESID 17 (S): CB 61.210 61.210 64.327 -3.117 RESID 18 (A): N 133.743 133.743 132.393 1.350 RESID 18 (A): HA 3.910 3.910 4.246 -0.336 RESID 18 (A): CA 52.774 52.774 56.018 -3.244 RESID 18 (A): CB 17.629 17.629 19.131 -1.502 RESID 19 (S): N 111.663 111.663 115.709 -4.046 RESID 19 (S): HA 4.226 4.226 4.415 -0.189 RESID 19 (S): CA 58.790 58.790 62.258 -3.468 RESID 19 (S): CB 59.603 59.603 63.189 -3.586 RESID 20 (F): N 124.209 124.209 121.603 2.606 RESID 20 (F): HA 4.178 4.178 4.288 -0.110 RESID 20 (F): CA 58.727 58.727 60.916 -2.189 RESID 20 (F): CB 36.641 36.641 39.245 -2.604 RESID 21 (Q): N 122.127 122.127 118.066 4.061 RESID 21 (Q): HA 3.329 3.329 4.066 -0.737 RESID 21 (Q): CA 57.559 57.559 58.838 -1.279 RESID 21 (Q): CB 24.851 24.851 28.710 -3.859 RESID 22 (Y): N 113.029 113.029 118.500 -5.471 RESID 22 (Y): HA 4.001 4.001 4.044 -0.043 RESID 22 (Y): CA 59.862 59.862 60.781 -0.919 RESID 22 (Y): CB 36.171 36.171 38.324 -2.153 RESID 23 (S): N 113.015 113.015 112.763 0.252 RESID 23 (S): HA 4.448 4.448 4.525 -0.077 RESID 23 (S): CA 57.971 57.971 59.306 -1.335 RESID 23 (S): CB 60.566 60.566 62.633 -2.067 RESID 24 (R): N 121.083 121.083 119.169 1.914 RESID 24 (R): HA 4.618 4.618 4.645 -0.027 RESID 24 (R): CA 50.270 50.270 54.877 -4.607 RESID 24 (R): CB 27.106 27.106 31.227 -4.121 RESID 25 (I): N 118.505 118.505 119.381 -0.876 RESID 25 (I): HA 4.285 4.285 4.875 -0.590 RESID 25 (I): CA 57.702 57.702 59.737 -2.035 RESID 25 (I): CB 37.212 37.212 41.589 -4.377 RESID 26 (K): N 128.193 128.193 124.669 3.524 RESID 26 (K): HA 4.215 4.215 4.318 -0.103 RESID 26 (K): CA 51.924 51.924 54.548 -2.624 RESID 26 (K): CB 28.959 28.959 32.714 -3.755 RESID 27 (F): N 120.181 120.181 123.412 -3.231 RESID 27 (F): HA 4.418 4.418 4.978 -0.560 RESID 27 (F): CA 54.199 54.199 54.166 0.033 RESID 27 (F): CB 37.893 37.893 38.074 -0.181 RESID 28 (P): HA 4.837 4.837 5.145 -0.308 RESID 28 (P): CA 59.214 59.214 62.698 -3.484 RESID 28 (P): CB 31.351 31.351 33.206 -1.855 RESID 29 (L): N 119.900 119.900 120.341 -0.441 RESID 29 (L): HA 4.161 4.161 4.706 -0.545 RESID 29 (L): CA 52.321 52.321 52.825 -0.504 RESID 29 (L): CB 38.895 38.895 42.963 -4.068 RESID 30 (K): N 118.355 118.355 119.934 -1.579 RESID 30 (K): HA 3.898 3.898 4.255 -0.357 RESID 30 (K): CA 57.617 57.617 57.868 -0.251 RESID 30 (K): CB 30.548 30.548 32.905 -2.357 RESID 31 (S): N 115.800 115.800 115.853 -0.053 RESID 31 (S): HA 4.955 4.955 4.948 0.007 RESID 31 (S): CA 53.576 53.576 54.897 -1.321 RESID 31 (S): CB 58.994 58.994 63.513 -4.519 RESID 32 (P): HA 4.838 4.838 4.641 0.197 RESID 32 (P): CA 59.702 59.702 62.989 -3.287 RESID 32 (P): CB 30.240 30.240 32.572 -2.332 RESID 33 (I): N 121.187 121.187 121.235 -0.048 RESID 33 (I): HA 4.159 4.159 4.239 -0.080 RESID 33 (I): CA 59.546 59.546 61.977 -2.431 RESID 33 (I): CB 37.204 37.204 38.330 -1.126 RESID 34 (A): N 131.192 131.192 129.621 1.571 RESID 34 (A): HA 5.175 5.175 5.215 -0.040 RESID 34 (A): CA 48.478 48.478 51.011 -2.533 RESID 34 (A): CB 18.696 18.696 21.455 -2.759 RESID 35 (L): N 121.586 121.586 121.600 -0.014 RESID 35 (L): HA 4.931 4.931 4.643 0.288 RESID 35 (L): CA 50.371 50.371 52.536 -2.165 RESID 35 (L): CB 43.103 43.103 45.568 -2.465 RESID 36 (L): N 121.259 121.259 120.898 0.361 RESID 36 (L): HA 4.667 4.667 4.495 0.172 RESID 36 (L): CA 51.624 51.624 53.365 -1.741 RESID 36 (L): CB 41.877 41.877 42.895 -1.018 RESID 37 (K): N 119.341 119.341 124.049 -4.708 RESID 37 (K): HA 4.308 4.308 4.115 0.193 RESID 37 (K): CA 54.143 54.143 56.818 -2.675 RESID 37 (K): CB 31.174 31.174 32.828 -1.654 RESID 38 (D): N 119.720 119.720 119.864 -0.144 RESID 38 (D): HA 4.298 4.298 4.470 -0.172 RESID 38 (D): CA 53.519 53.519 55.192 -1.673 RESID 38 (D): CB 37.584 37.584 38.453 -0.869 RESID 39 (D): N 116.408 116.408 118.868 -2.460 RESID 39 (D): HA 4.361 4.361 4.699 -0.338 RESID 39 (D): CA 51.506 51.506 53.827 -2.321 RESID 39 (D): CB 37.297 37.297 42.368 -5.071 RESID 40 (G): N 108.598 108.598 110.014 -1.416 RESID 40 (G): CA 43.584 43.584 45.429 -1.845 RESID 41 (E): N 117.861 117.861 126.523 -8.662 RESID 41 (E): HA 4.450 4.450 4.385 0.065 RESID 41 (E): CA 54.511 54.511 56.055 -1.544 RESID 41 (E): CB 30.945 30.945 28.374 2.571 RESID 42 (T): N 119.928 119.928 115.857 4.071 RESID 42 (T): HA 4.194 4.194 4.601 -0.407 RESID 42 (T): CA 60.176 60.176 60.513 -0.337 RESID 42 (T): CB 66.163 66.163 70.222 -4.059 RESID 43 (E): N 125.102 125.102 121.661 3.441 RESID 43 (E): HA 4.893 4.893 4.650 0.243 RESID 43 (E): CA 53.090 53.090 55.483 -2.393 RESID 43 (E): CB 29.061 29.061 30.779 -1.718 RESID 44 (Q): N 124.959 124.959 121.546 3.413 RESID 44 (Q): HA 4.462 4.462 4.812 -0.350 RESID 44 (Q): CA 52.126 52.126 55.197 -3.071 RESID 44 (Q): CB 29.176 29.176 31.004 -1.828 RESID 45 (T): N 113.767 113.767 110.689 3.078 RESID 45 (T): HA 5.634 5.634 5.305 0.329 RESID 45 (T): CA 56.385 56.385 60.712 -4.327 RESID 45 (T): CB 68.822 68.822 71.667 -2.845 RESID 46 (F): N 120.057 120.057 120.330 -0.273 RESID 46 (F): HA 4.805 4.805 4.915 -0.110 RESID 46 (F): CA 51.951 51.951 55.271 -3.320 RESID 46 (F): CB 38.493 38.493 42.549 -4.056 RESID 47 (P): HA 4.373 4.373 4.490 -0.117 RESID 47 (P): CA 60.066 60.066 62.836 -2.770 RESID 47 (P): CB 29.969 29.969 31.809 -1.840 RESID 48 (F): N 129.118 129.118 127.385 1.733 RESID 48 (F): HA 4.716 4.716 4.631 0.085 RESID 48 (F): CA 53.642 53.642 55.379 -1.736 RESID 48 (F): CB 34.495 34.495 38.211 -3.716 RESID 49 (T): N 113.109 113.109 115.306 -2.197 RESID 49 (T): HA 4.297 4.297 4.814 -0.517 RESID 49 (T): CA 58.197 58.197 60.175 -1.978 RESID 49 (T): CB 66.854 66.854 70.765 -3.911 RESID 50 (R): N 119.044 119.044 119.181 -0.137 RESID 50 (R): HA 2.456 2.456 4.267 -1.811 RESID 50 (R): CA 56.521 56.521 58.435 -1.914 RESID 50 (R): CB 28.315 28.315 29.947 -1.632 RESID 51 (E): N 120.630 120.630 117.825 2.805 RESID 51 (E): HA 4.196 4.196 4.212 -0.016 RESID 51 (E): CA 54.701 54.701 57.181 -2.481 RESID 51 (E): CB 24.324 24.324 27.931 -3.607 RESID 52 (K): N 115.141 115.141 113.663 1.478 RESID 52 (K): HA 4.292 4.292 4.387 -0.095 RESID 52 (K): CA 53.187 53.187 56.115 -2.928 RESID 52 (K): CB 31.194 31.194 32.254 -1.060 RESID 53 (W): N 117.588 117.588 124.759 -7.171 RESID 53 (W): HA 4.282 4.282 4.758 -0.476 RESID 53 (W): CA 56.561 56.561 59.052 -2.491 RESID 53 (W): CB 28.574 28.574 30.376 -1.802 RESID 54 (A): N 131.231 131.231 128.983 2.248 RESID 54 (A): HA 4.222 4.222 4.349 -0.127 RESID 54 (A): CA 47.138 47.138 50.531 -3.393 RESID 54 (A): CB 16.566 16.566 19.688 -3.122 RESID 55 (L): N 122.229 122.229 124.431 -2.202 RESID 55 (L): HA 3.636 3.636 4.549 -0.913 RESID 55 (L): CA 52.591 52.591 54.458 -1.867 RESID 55 (L): CB 38.885 38.885 42.387 -3.502 RESID 56 (L): N 124.239 124.239 120.795 3.444 RESID 56 (L): HA 4.376 4.376 4.493 -0.117 RESID 56 (L): CA 51.116 51.116 53.086 -1.970 RESID 56 (L): CB 42.152 42.152 44.724 -2.572 RESID 57 (D): N 118.843 118.843 120.385 -1.542 RESID 57 (D): HA 4.780 4.780 5.318 -0.538 RESID 57 (D): CA 48.825 48.825 52.376 -3.551 RESID 57 (D): CB 40.656 40.656 43.008 -2.353 RESID 58 (E): N 118.066 118.066 118.350 -0.284 RESID 58 (E): HA 3.732 3.732 4.097 -0.365 RESID 58 (E): CA 56.148 56.148 58.904 -2.756 RESID 58 (E): CB 27.179 27.179 29.470 -2.291 RESID 59 (E): N 116.745 116.745 118.119 -1.374 RESID 59 (E): HA 3.867 3.867 4.233 -0.366 RESID 59 (E): CA 55.484 55.484 58.391 -2.907 RESID 59 (E): CB 26.612 26.612 29.812 -3.200 RESID 60 (T): N 116.240 116.240 116.249 -0.009 RESID 60 (T): HA 3.840 3.840 4.226 -0.386 RESID 60 (T): CA 63.401 63.401 66.128 -2.727 RESID 60 (T): CB 65.583 65.583 69.258 -3.675 RESID 61 (L): N 119.699 119.699 121.724 -2.025 RESID 61 (L): HA 3.711 3.711 4.307 -0.596 RESID 61 (L): CA 50.367 50.367 54.361 -3.994 RESID 61 (L): CB 37.650 37.650 40.544 -2.894 RESID 62 (K): N 119.750 119.750 121.207 -1.457 RESID 62 (K): HA 4.357 4.357 4.749 -0.392 RESID 62 (K): CA 52.658 52.658 54.773 -2.115 RESID 62 (K): CB 32.102 32.102 36.191 -4.089 RESID 63 (E): N 123.316 123.316 121.099 2.217 RESID 63 (E): HA 4.298 4.298 4.943 -0.645 RESID 63 (E): CA 53.975 53.975 55.771 -1.796 RESID 63 (E): CB 28.396 28.396 29.874 -1.478 RESID 64 (G): N 111.768 111.768 111.405 0.363 RESID 64 (G): CA 43.464 43.464 45.302 -1.838 RESID 65 (R): N 119.868 119.868 119.528 0.340 RESID 65 (R): HA 5.097 5.097 5.230 -0.133 RESID 65 (R): CA 52.906 52.906 54.865 -1.959 RESID 65 (R): CB 30.411 30.411 32.980 -2.569 RESID 66 (T): N 119.750 119.750 117.339 2.411 RESID 66 (T): HA 4.633 4.633 4.799 -0.166 RESID 66 (T): CA 58.475 58.475 61.092 -2.617 RESID 66 (T): CB 68.567 68.567 71.310 -2.743 RESID 67 (T): N 120.448 120.448 117.840 2.608 RESID 67 (T): HA 4.693 4.693 4.941 -0.248 RESID 67 (T): CA 59.214 59.214 61.271 -2.057 RESID 67 (T): CB 67.414 67.414 70.697 -3.283 RESID 68 (E): N 125.400 125.400 126.955 -1.555 RESID 68 (E): HA 4.387 4.387 4.332 0.055 RESID 68 (E): CA 52.859 52.859 56.627 -3.768 RESID 68 (E): CB 28.036 28.036 30.600 -2.564 RESID 69 (E): N 123.427 123.427 119.305 4.122 RESID 69 (E): HA 4.000 4.000 4.158 -0.158 RESID 69 (E): CA 56.050 56.050 58.589 -2.539 RESID 69 (E): CB 27.102 27.102 30.027 -2.925 RESID 70 (E): N 117.356 117.356 116.787 0.569 RESID 70 (E): HA 4.162 4.162 4.407 -0.245 RESID 70 (E): CA 54.531 54.531 56.232 -1.701 RESID 70 (E): CB 26.435 26.435 30.005 -3.570 RESID 71 (G): N 107.407 107.407 108.604 -1.197 RESID 71 (G): CA 42.704 42.704 44.879 -2.175 RESID 72 (G): N 109.557 109.557 106.636 2.921 RESID 72 (G): CA 42.340 42.340 43.608 -1.268 RESID 73 (T): N 118.184 118.184 117.816 0.368 RESID 73 (T): HA 4.857 4.857 4.986 -0.129 RESID 73 (T): CA 59.730 59.730 61.531 -1.801 RESID 73 (T): CB 67.574 67.574 69.645 -2.071 RESID 74 (Y): N 131.149 131.149 129.418 1.731 RESID 74 (Y): HA 4.168 4.168 3.899 0.269 RESID 74 (Y): CA 55.312 55.312 56.936 -1.624 RESID 74 (Y): CB 37.758 37.758 38.090 -0.332 RESID 75 (I): N 129.048 129.048 127.973 1.075 RESID 75 (I): HA 4.448 4.448 4.482 -0.034 RESID 75 (I): CA 57.779 57.779 59.946 -2.167 RESID 75 (I): CB 38.479 38.479 40.628 -2.149 RESID 76 (S): N 121.904 121.904 117.067 4.837 RESID 76 (S): HA 5.030 5.030 4.964 0.066 RESID 76 (S): CA 53.413 53.413 57.261 -3.848 RESID 76 (S): CB 61.927 61.927 64.159 -2.232 RESID 77 (H): N 118.440 118.440 120.842 -2.402 RESID 77 (H): HA 5.014 5.014 4.614 0.400 RESID 77 (H): CA 50.688 50.688 54.312 -3.624 RESID 77 (H): CB 27.929 27.929 32.220 -4.291 RESID 78 (F): N 120.652 120.652 116.406 4.246 RESID 78 (F): HA 5.173 5.173 5.447 -0.274 RESID 78 (F): CA 56.232 56.232 55.368 0.863 RESID 78 (F): CB 35.559 35.559 41.754 -6.195 RESID 79 (T): N 117.865 117.865 113.245 4.620 RESID 79 (T): HA 3.776 3.776 3.951 -0.175 RESID 79 (T): CA 59.561 59.561 62.457 -2.896 RESID 79 (T): CB 64.685 64.685 69.351 -4.666 RESID 80 (V): N 121.160 121.160 123.979 -2.819 RESID 80 (V): HA 4.068 4.068 4.105 -0.037 RESID 80 (V): CA 59.899 59.899 62.397 -2.498 RESID 80 (V): CB 32.895 32.895 32.056 0.839 RESID 81 (N): N 128.181 128.181 126.493 1.688 RESID 81 (N): HA 4.875 4.875 5.045 -0.170 RESID 81 (N): CA 49.074 49.074 52.848 -3.774 RESID 81 (N): CB 36.209 36.209 38.770 -2.561 RESID 82 (E): N 121.769 121.769 124.657 -2.888 RESID 82 (E): HA 4.781 4.781 5.005 -0.224 RESID 82 (E): CA 51.861 51.861 52.999 -1.138 RESID 82 (E): CB 27.038 27.038 31.518 -4.480 RESID 83 (P): HA 4.209 4.209 4.416 -0.207 RESID 83 (P): CA 63.451 63.451 65.081 -1.630 RESID 83 (P): CB 29.466 29.466 31.942 -2.476 RESID 84 (A): N 113.294 113.294 117.496 -4.202 RESID 84 (A): HA 4.676 4.676 4.234 0.442 RESID 84 (A): CA 47.925 47.925 51.364 -3.439 RESID 84 (A): CB 17.610 17.610 19.943 -2.333 RESID 85 (H): N 119.622 119.622 118.251 1.371 RESID 85 (H): HA 5.579 5.579 5.926 -0.347 RESID 85 (H): CA 52.829 52.829 55.986 -3.157 RESID 85 (H): CB 28.755 28.755 33.427 -4.672 RESID 86 (K): N 124.978 124.978 122.894 2.084 RESID 86 (K): HA 5.010 5.010 5.174 -0.164 RESID 86 (K): CA 51.323 51.323 54.962 -3.639 RESID 86 (K): CB 34.290 34.290 37.673 -3.383 RESID 87 (E): N 119.737 119.737 120.507 -0.770 RESID 87 (E): HA 5.601 5.601 5.097 0.504 RESID 87 (E): CA 52.704 52.704 55.472 -2.768 RESID 87 (E): CB 29.281 29.281 32.941 -3.660 RESID 88 (F): N 125.272 125.272 126.075 -0.803 RESID 88 (F): HA 4.715 4.715 5.098 -0.383 RESID 88 (F): CA 53.663 53.663 58.865 -5.202 RESID 88 (F): CB 41.463 41.463 42.381 -0.918 RESID 89 (E): N 125.171 125.171 123.112 2.059 RESID 89 (E): HA 5.310 5.310 5.530 -0.220 RESID 89 (E): CA 51.795 51.795 55.261 -3.466 RESID 89 (E): CB 32.550 32.550 35.065 -2.515 RESID 90 (A): N 123.704 123.704 124.726 -1.022 RESID 90 (A): HA 5.367 5.367 5.067 0.300 RESID 90 (A): CA 46.881 46.881 50.902 -4.021 RESID 90 (A): CB 21.262 21.262 22.582 -1.320 RESID 91 (G): N 106.808 106.808 107.744 -0.936 RESID 91 (G): CA 43.188 43.188 45.844 -2.656 RESID 92 (Y): N 118.939 118.939 119.199 -0.260 RESID 92 (Y): HA 4.733 4.733 5.085 -0.352 RESID 92 (Y): CA 54.409 54.409 59.203 -4.794 RESID 92 (Y): CB 36.373 36.373 39.628 -3.255 RESID 93 (D): N 121.558 121.558 121.853 -0.295 RESID 93 (D): HA 4.314 4.314 4.447 -0.133 RESID 93 (D): CA 52.738 52.738 56.238 -3.500 RESID 93 (D): CB 39.069 39.069 41.706 -2.637 RESID 94 (E): N 119.338 119.338 121.705 -2.367 RESID 94 (E): HA 3.931 3.931 4.037 -0.106 RESID 94 (E): CA 55.269 55.269 57.700 -2.431 RESID 94 (E): CB 25.439 25.439 29.685 -4.246 RESID 95 (S): N 113.672 113.672 113.426 0.246 RESID 95 (S): HA 4.725 4.725 4.661 0.064 RESID 95 (S): CA 54.583 54.583 57.528 -2.945 RESID 95 (S): CB 62.698 62.698 65.190 -2.492 RESID 96 (E): N 122.863 122.863 121.733 1.130 RESID 96 (E): HA 4.432 4.432 4.664 -0.232 RESID 96 (E): CA 52.332 52.332 54.328 -1.996 RESID 96 (E): CB 26.104 26.104 29.581 -3.477 RESID 97 (P): HA 4.389 4.389 4.651 -0.262 RESID 97 (P): CA 61.454 61.454 62.939 -1.485 RESID 97 (P): CB 29.668 29.668 32.773 -3.105 RESID 98 (S): N 118.366 118.366 114.277 4.089 RESID 98 (S): HA 4.615 4.615 4.825 -0.210 RESID 98 (S): CA 57.502 57.502 58.410 -0.908 RESID 98 (S): CB 61.792 61.792 66.248 -4.456 RESID 99 (L): N 121.485 121.485 123.871 -2.386 RESID 99 (L): HA 5.180 5.180 5.129 0.051 RESID 99 (L): CA 51.593 51.593 54.350 -2.757 RESID 99 (L): CB 43.908 43.908 45.118 -1.210 RESID 100 (R): N 125.811 125.811 126.596 -0.785 RESID 100 (R): HA 5.758 5.758 5.201 0.557 RESID 100 (R): CA 52.224 52.224 55.454 -3.230 RESID 100 (R): CB 31.740 31.740 33.757 -2.017 RESID 101 (V): N 124.952 124.952 127.300 -2.348 RESID 101 (V): HA 4.517 4.517 4.437 0.080 RESID 101 (V): CA 59.407 59.407 60.751 -1.344 RESID 101 (V): CB 33.087 33.087 33.614 -0.527 RESID 102 (V): N 126.668 126.668 128.203 -1.535 RESID 102 (V): HA 4.526 4.526 4.287 0.239 RESID 102 (V): CA 59.611 59.611 63.519 -3.908 RESID 102 (V): CB 30.749 30.749 32.615 -1.866 RESID 103 (F): N 124.322 124.322 124.709 -0.387 RESID 103 (F): HA 5.837 5.837 5.209 0.628 RESID 103 (F): CA 52.830 52.830 56.887 -4.057 RESID 103 (F): CB 40.252 40.252 42.886 -2.634 RESID 104 (E): N 120.891 120.891 123.043 -2.152 RESID 104 (E): HA 5.198 5.198 5.056 0.142 RESID 104 (E): CA 52.919 52.919 55.058 -2.139 RESID 104 (E): CB 32.665 32.665 33.755 -1.090 RESID 105 (L): N 127.838 127.838 128.924 -1.086 RESID 105 (L): HA 3.930 3.930 4.396 -0.466 RESID 105 (L): CA 50.966 50.966 54.108 -3.142 RESID 105 (L): CB 39.839 39.839 42.336 -2.497 RESID 106 (T): N 123.343 123.343 123.141 0.202 RESID 106 (T): HA 4.314 4.314 4.498 -0.184 RESID 106 (T): CA 59.122 59.122 61.380 -2.258 RESID 106 (T): CB 68.330 68.330 71.118 -2.788 RESID 107 (D): N 128.035 128.035 124.719 3.316 RESID 107 (D): HA 4.167 4.167 4.259 -0.092 RESID 107 (D): CA 52.595 52.595 55.453 -2.858 RESID 107 (D): CB 37.152 37.152 40.663 -3.511 RESID 108 (G): N 101.908 101.908 102.037 -0.129 RESID 108 (G): CA 43.613 43.613 45.167 -1.554 RESID 109 (K): N 120.810 120.810 120.431 0.379 RESID 109 (K): HA 4.453 4.453 4.603 -0.150 RESID 109 (K): CA 51.965 51.965 53.751 -1.786 RESID 109 (K): CB 34.435 34.435 34.191 0.244 RESID 110 (W): N 120.865 120.865 122.209 -1.344 RESID 110 (W): HA 4.270 4.270 4.658 -0.388 RESID 110 (W): CA 54.864 54.864 57.218 -2.354 RESID 110 (W): CB 25.142 25.142 30.420 -5.278 RESID 111 (Y): N 114.452 114.452 116.983 -2.531 RESID 111 (Y): HA 5.183 5.183 5.021 0.162 RESID 111 (Y): CA 53.665 53.665 56.690 -3.025 RESID 111 (Y): CB 40.644 40.644 42.417 -1.773 RESID 112 (V): N 120.454 120.454 122.233 -1.779 RESID 112 (V): HA 4.283 4.283 4.530 -0.247 RESID 112 (V): CA 57.745 57.745 62.419 -4.674 RESID 112 (V): CB 30.303 30.303 32.775 -2.472 RESID 113 (T): N 114.151 114.151 117.108 -2.957 RESID 113 (T): HA 4.544 4.544 4.648 -0.104 RESID 113 (T): CA 57.806 57.806 60.437 -2.631 RESID 113 (T): CB 66.437 66.437 69.368 -2.931 RESID 114 (D): N 119.295 119.295 120.008 -0.713 RESID 114 (D): HA 5.159 5.159 4.849 0.310 RESID 114 (D): CA 51.066 51.066 53.822 -2.756 RESID 114 (D): CB 41.002 41.002 43.177 -2.175 RESID 115 (C): N 121.495 121.495 123.875 -2.380 RESID 115 (C): HA 5.385 5.385 5.037 0.348 RESID 115 (C): CA 54.221 54.221 57.193 -2.972 RESID 115 (C): CB 28.511 28.511 29.353 -0.842 RESID 116 (Y): N 127.613 127.613 127.517 0.096 RESID 116 (Y): HA 4.899 4.899 4.968 -0.069 RESID 116 (Y): CA 55.090 55.090 58.028 -2.938 RESID 116 (Y): CB 39.100 39.100 42.979 -3.879 RESID 117 (N): N 126.273 126.273 123.484 2.789 RESID 117 (N): HA 4.670 4.670 5.150 -0.480 RESID 117 (N): CA 49.626 49.626 52.693 -3.067 RESID 117 (N): CB 39.486 39.486 41.133 -1.647 RESID 118 (D): N 124.842 124.842 125.290 -0.448 RESID 118 (D): HA 4.060 4.060 4.822 -0.762 RESID 118 (D): CA 53.561 53.561 54.099 -0.538 RESID 118 (D): CB 38.607 38.607 40.110 -1.503 RESID 119 (W): N 121.403 121.403 118.514 2.889 RESID 119 (W): HA 4.004 4.004 4.310 -0.306 RESID 119 (W): CA 58.514 58.514 57.871 0.643 RESID 119 (W): CB 27.109 27.109 29.724 -2.615 RESID 120 (Y): N 115.842 115.842 117.825 -1.983 RESID 120 (Y): HA 4.808 4.808 4.661 0.147 RESID 120 (Y): CB 34.971 34.971 37.437 -2.466 RESID 121 (N): N 115.229 115.229 119.064 -3.835 RESID 121 (N): HA 4.825 4.825 4.909 -0.084 RESID 121 (N): CA 50.580 50.580 51.839 -1.259 RESID 121 (N): CB 37.735 37.735 39.878 -2.143 RESID 122 (F): N 116.514 116.514 119.532 -3.018 RESID 122 (F): HA 4.692 4.692 4.328 0.364 RESID 122 (F): CA 56.903 56.903 60.204 -3.301 RESID 122 (F): CB 37.008 37.008 38.834 -1.827 RESID 123 (D): N 116.397 116.397 118.141 -1.744 RESID 123 (D): HA 4.629 4.629 4.586 0.043 RESID 123 (D): CA 51.135 51.135 54.162 -3.027 RESID 123 (D): CB 38.284 38.284 39.895 -1.611 RESID 124 (L): N 127.948 127.948 122.603 5.345 RESID 124 (L): HA 4.380 4.380 4.888 -0.508 RESID 124 (L): CA 50.866 50.866 51.720 -0.854 RESID 124 (L): CB 40.630 40.630 44.343 -3.713 RESID 125 (P): HA 4.526 4.526 4.865 -0.339 RESID 125 (P): CA 59.738 59.738 61.785 -2.047 RESID 125 (P): CB 29.914 29.914 32.828 -2.914 RESID 126 (I): N 124.581 124.581 120.890 3.691 RESID 126 (I): HA 3.522 3.522 3.487 0.035 RESID 126 (I): CA 62.994 62.994 64.559 -1.565 RESID 126 (I): CB 35.641 35.641 37.307 -1.666 RESID 127 (N): N 115.351 115.351 116.544 -1.193 RESID 127 (N): HA 4.510 4.510 4.442 0.068 RESID 127 (N): CA 52.066 52.066 55.515 -3.449 RESID 127 (N): CB 34.765 34.765 38.217 -3.452 RESID 128 (E): N 117.871 117.871 117.368 0.503 RESID 128 (E): HA 4.580 4.580 4.506 0.074 RESID 128 (E): CA 53.200 53.200 56.064 -2.864 RESID 128 (E): CB 27.574 27.574 30.628 -3.054 RESID 129 (L): N 125.598 125.598 122.477 3.121 RESID 129 (L): HA 3.929 3.929 4.115 -0.186 RESID 129 (L): CA 56.888 56.888 57.984 -1.096 RESID 129 (L): CB 38.579 38.579 42.032 -3.454 RESID 130 (E): N 118.323 118.323 117.838 0.485 RESID 130 (E): HA 3.805 3.805 3.926 -0.121 RESID 130 (E): CA 57.956 57.956 59.669 -1.713 RESID 130 (E): CB 25.754 25.754 29.250 -3.496 RESID 131 (E): N 119.505 119.505 119.096 0.409 RESID 131 (E): HA 4.003 4.003 4.193 -0.190 RESID 131 (E): CA 56.386 56.386 59.213 -2.827 RESID 131 (E): CB 26.260 26.260 29.325 -3.064 RESID 132 (T): N 120.951 120.951 117.844 3.107 RESID 132 (T): HA 4.446 4.446 4.119 0.327 RESID 132 (T): CA 65.573 65.573 67.385 -1.812 RESID 132 (T): CB 65.206 65.206 68.620 -3.414 RESID 133 (I): N 122.408 122.408 119.688 2.720 RESID 133 (I): HA 3.497 3.497 3.982 -0.485 RESID 133 (I): CA 62.995 62.995 64.141 -1.145 RESID 133 (I): CB 35.865 35.865 37.623 -1.758 RESID 134 (Q): N 117.338 117.338 117.456 -0.118 RESID 134 (Q): HA 3.833 3.833 4.096 -0.263 RESID 134 (Q): CA 56.392 56.392 57.510 -1.118 RESID 134 (Q): CB 25.301 25.301 28.958 -3.657 RESID 135 (A): N 124.525 124.525 124.229 0.296 RESID 135 (A): HA 4.047 4.047 4.051 -0.004 RESID 135 (A): CA 52.691 52.691 55.196 -2.505 RESID 135 (A): CB 15.340 15.340 18.120 -2.780 RESID 136 (V): N 122.904 122.904 116.624 6.280 RESID 136 (V): HA 2.608 2.608 2.774 -0.166 RESID 136 (V): CA 63.846 63.846 64.461 -0.615 RESID 136 (V): CB 28.638 28.638 31.022 -2.384 RESID 137 (Q): N 118.061 118.061 116.723 1.338 RESID 137 (Q): HA 3.927 3.927 4.046 -0.119 RESID 137 (Q): CA 55.968 55.968 58.187 -2.219 RESID 137 (Q): CB 24.495 24.495 28.289 -3.794 RESID 138 (E): N 120.790 120.790 120.363 0.427 RESID 138 (E): HA 4.045 4.045 4.112 -0.067 RESID 138 (E): CA 56.867 56.867 59.020 -2.153 RESID 138 (E): CB 26.541 26.541 29.173 -2.632 RESID 139 (E): N 121.226 121.226 118.915 2.311 RESID 139 (E): HA 4.182 4.182 4.069 0.113 RESID 139 (E): CA 56.721 56.721 59.129 -2.408 RESID 139 (E): CB 25.841 25.841 29.181 -3.341 RESID 140 (N): N 120.529 120.529 117.619 2.910 RESID 140 (N): HA 4.458 4.458 4.654 -0.196 RESID 140 (N): CA 52.297 52.297 55.347 -3.050 RESID 140 (N): CB 34.807 34.807 38.122 -3.315 RESID 141 (K): N 121.169 121.169 120.353 0.816 RESID 141 (K): HA 4.064 4.064 4.185 -0.121 RESID 141 (K): CA 56.993 56.993 58.550 -1.557 RESID 141 (K): CB 29.629 29.629 31.595 -1.966 RESID 142 (A): N 120.854 120.854 122.495 -1.641 RESID 142 (A): HA 4.168 4.168 4.124 0.044 RESID 142 (A): CA 52.204 52.204 55.003 -2.799 RESID 142 (A): CB 15.449 15.449 18.317 -2.868 RESID 143 (F): N 120.133 120.133 119.525 0.608 RESID 143 (F): HA 4.181 4.181 4.014 0.167 RESID 143 (F): CA 58.667 58.667 61.022 -2.354 RESID 143 (F): CB 36.480 36.480 39.338 -2.858 RESID 144 (E): N 118.965 118.965 117.370 1.595 RESID 144 (E): HA 3.785 3.785 4.166 -0.381 RESID 144 (E): CA 56.663 56.663 58.509 -1.846 RESID 144 (E): CB 27.140 27.140 29.145 -2.005 RESID 145 (E): N 116.830 116.830 119.471 -2.641 RESID 145 (E): HA 3.916 3.916 4.175 -0.259 RESID 145 (E): CA 56.276 56.276 58.880 -2.604 RESID 145 (E): CB 27.198 27.198 30.059 -2.861 RESID 146 (L): N 116.089 116.089 116.904 -0.815 RESID 146 (L): HA 4.031 4.031 4.411 -0.380 RESID 146 (L): CA 52.862 52.862 55.343 -2.481 RESID 146 (L): CB 40.904 40.904 43.528 -2.624 RESID 147 (H): N 115.784 115.784 117.501 -1.717 RESID 147 (H): HA 5.004 5.004 4.814 0.190 RESID 147 (H): CA 48.853 48.853 53.031 -4.178 RESID 147 (H): CB 25.848 25.848 30.638 -4.790 N HA C CA CB H RESID 3 (E): -3.959 -0.393 ----- -2.293 -3.192 ----- RESID 4 (E): 0.306 -0.569 ----- -1.973 -3.674 ----- RESID 5 (E): 3.751 -0.440 ----- -1.941 -1.219 ----- RESID 6 (D): 2.933 -0.201 ----- -0.572 -2.599 ----- RESID 7 (F): 6.120 -0.424 ----- 0.362 -2.015 ----- RESID 8 (K): -2.315 -0.727 ----- -1.303 -4.427 ----- RESID 9 (T): -0.484 -0.231 ----- -3.462 -2.959 ----- RESID 10 (F): 2.477 -0.340 ----- -2.405 -3.195 ----- RESID 11 (L): 0.705 -0.459 ----- -3.624 -2.839 ----- RESID 12 (Q): -0.261 -0.250 ----- -2.817 -3.134 ----- RESID 13 (K): 2.218 -0.525 ----- -1.835 -3.302 ----- RESID 14 (F): -1.402 -0.635 ----- -1.034 -1.226 ----- RESID 15 (T): -8.749 -0.472 ----- -4.659 -1.541 ----- RESID 16 (S): -5.024 -0.667 ----- -1.965 -2.122 ----- RESID 17 (S): 0.573 -0.082 ----- -3.990 -3.117 ----- RESID 18 (A): 1.350 -0.336 ----- -3.244 -1.502 ----- RESID 19 (S): -4.046 -0.189 ----- -3.468 -3.586 ----- RESID 20 (F): 2.606 -0.110 ----- -2.189 -2.604 ----- RESID 21 (Q): 4.061 -0.737 ----- -1.279 -3.859 ----- RESID 22 (Y): -5.471 -0.043 ----- -0.919 -2.153 ----- RESID 23 (S): 0.252 -0.077 ----- -1.335 -2.067 ----- RESID 24 (R): 1.914 -0.027 ----- -4.607 -4.121 ----- RESID 25 (I): -0.876 -0.590 ----- -2.035 -4.377 ----- RESID 26 (K): 3.524 -0.103 ----- -2.624 -3.755 ----- RESID 27 (F): -3.231 -0.560 ----- 0.033 -0.181 ----- RESID 28 (P): ----- -0.308 ----- -3.484 -1.855 ----- RESID 29 (L): -0.441 -0.545 ----- -0.504 -4.068 ----- RESID 30 (K): -1.579 -0.357 ----- -0.251 -2.357 ----- RESID 31 (S): -0.053 0.007 ----- -1.321 -4.519 ----- RESID 32 (P): ----- 0.197 ----- -3.287 -2.332 ----- RESID 33 (I): -0.048 -0.080 ----- -2.431 -1.126 ----- RESID 34 (A): 1.571 -0.040 ----- -2.533 -2.759 ----- RESID 35 (L): -0.014 0.288 ----- -2.165 -2.465 ----- RESID 36 (L): 0.361 0.172 ----- -1.741 -1.018 ----- RESID 37 (K): -4.708 0.193 ----- -2.675 -1.654 ----- RESID 38 (D): -0.144 -0.172 ----- -1.673 -0.869 ----- RESID 39 (D): -2.460 -0.338 ----- -2.321 -5.071 ----- RESID 40 (G): -1.416 ----- ----- -1.845 ----- ----- RESID 41 (E): -8.662 0.065 ----- -1.544 2.571 ----- RESID 42 (T): 4.071 -0.407 ----- -0.337 -4.059 ----- RESID 43 (E): 3.441 0.243 ----- -2.393 -1.718 ----- RESID 44 (Q): 3.413 -0.350 ----- -3.071 -1.828 ----- RESID 45 (T): 3.078 0.329 ----- -4.327 -2.845 ----- RESID 46 (F): -0.273 -0.110 ----- -3.320 -4.056 ----- RESID 47 (P): ----- -0.117 ----- -2.770 -1.840 ----- RESID 48 (F): 1.733 0.085 ----- -1.736 -3.716 ----- RESID 49 (T): -2.197 -0.517 ----- -1.978 -3.911 ----- RESID 50 (R): -0.137 -1.811 ----- -1.914 -1.632 ----- RESID 51 (E): 2.805 -0.016 ----- -2.481 -3.607 ----- RESID 52 (K): 1.478 -0.095 ----- -2.928 -1.060 ----- RESID 53 (W): -7.171 -0.476 ----- -2.491 -1.802 ----- RESID 54 (A): 2.248 -0.127 ----- -3.393 -3.122 ----- RESID 55 (L): -2.202 -0.913 ----- -1.867 -3.502 ----- RESID 56 (L): 3.444 -0.117 ----- -1.970 -2.572 ----- RESID 57 (D): -1.542 -0.538 ----- -3.551 -2.353 ----- RESID 58 (E): -0.284 -0.365 ----- -2.756 -2.291 ----- RESID 59 (E): -1.374 -0.366 ----- -2.907 -3.200 ----- RESID 60 (T): -0.009 -0.386 ----- -2.727 -3.675 ----- RESID 61 (L): -2.025 -0.596 ----- -3.994 -2.894 ----- RESID 62 (K): -1.457 -0.392 ----- -2.115 -4.089 ----- RESID 63 (E): 2.217 -0.645 ----- -1.796 -1.478 ----- RESID 64 (G): 0.363 ----- ----- -1.838 ----- ----- RESID 65 (R): 0.340 -0.133 ----- -1.959 -2.569 ----- RESID 66 (T): 2.411 -0.166 ----- -2.617 -2.743 ----- RESID 67 (T): 2.608 -0.248 ----- -2.057 -3.283 ----- RESID 68 (E): -1.555 0.055 ----- -3.768 -2.564 ----- RESID 69 (E): 4.122 -0.158 ----- -2.539 -2.925 ----- RESID 70 (E): 0.569 -0.245 ----- -1.701 -3.570 ----- RESID 71 (G): -1.197 ----- ----- -2.175 ----- ----- RESID 72 (G): 2.921 ----- ----- -1.268 ----- ----- RESID 73 (T): 0.368 -0.129 ----- -1.801 -2.071 ----- RESID 74 (Y): 1.731 0.269 ----- -1.624 -0.332 ----- RESID 75 (I): 1.075 -0.034 ----- -2.167 -2.149 ----- RESID 76 (S): 4.837 0.066 ----- -3.848 -2.232 ----- RESID 77 (H): -2.402 0.400 ----- -3.624 -4.291 ----- RESID 78 (F): 4.246 -0.274 ----- 0.863 -6.195 ----- RESID 79 (T): 4.620 -0.175 ----- -2.896 -4.666 ----- RESID 80 (V): -2.819 -0.037 ----- -2.498 0.839 ----- RESID 81 (N): 1.688 -0.170 ----- -3.774 -2.561 ----- RESID 82 (E): -2.888 -0.224 ----- -1.138 -4.480 ----- RESID 83 (P): ----- -0.207 ----- -1.630 -2.476 ----- RESID 84 (A): -4.202 0.442 ----- -3.439 -2.333 ----- RESID 85 (H): 1.371 -0.347 ----- -3.157 -4.672 ----- RESID 86 (K): 2.084 -0.164 ----- -3.639 -3.383 ----- RESID 87 (E): -0.770 0.504 ----- -2.768 -3.660 ----- RESID 88 (F): -0.803 -0.383 ----- -5.202 -0.918 ----- RESID 89 (E): 2.059 -0.220 ----- -3.466 -2.515 ----- RESID 90 (A): -1.022 0.300 ----- -4.021 -1.320 ----- RESID 91 (G): -0.936 ----- ----- -2.656 ----- ----- RESID 92 (Y): -0.260 -0.352 ----- -4.794 -3.255 ----- RESID 93 (D): -0.295 -0.133 ----- -3.500 -2.637 ----- RESID 94 (E): -2.367 -0.106 ----- -2.431 -4.246 ----- RESID 95 (S): 0.246 0.064 ----- -2.945 -2.492 ----- RESID 96 (E): 1.130 -0.232 ----- -1.996 -3.477 ----- RESID 97 (P): ----- -0.262 ----- -1.485 -3.105 ----- RESID 98 (S): 4.089 -0.210 ----- -0.908 -4.456 ----- RESID 99 (L): -2.386 0.051 ----- -2.757 -1.210 ----- RESID 100 (R): -0.785 0.557 ----- -3.230 -2.017 ----- RESID 101 (V): -2.348 0.080 ----- -1.344 -0.527 ----- RESID 102 (V): -1.535 0.239 ----- -3.908 -1.866 ----- RESID 103 (F): -0.387 0.628 ----- -4.057 -2.634 ----- RESID 104 (E): -2.152 0.142 ----- -2.139 -1.090 ----- RESID 105 (L): -1.086 -0.466 ----- -3.142 -2.497 ----- RESID 106 (T): 0.202 -0.184 ----- -2.258 -2.788 ----- RESID 107 (D): 3.316 -0.092 ----- -2.858 -3.511 ----- RESID 108 (G): -0.129 ----- ----- -1.554 ----- ----- RESID 109 (K): 0.379 -0.150 ----- -1.786 0.244 ----- RESID 110 (W): -1.344 -0.388 ----- -2.354 -5.278 ----- RESID 111 (Y): -2.531 0.162 ----- -3.025 -1.773 ----- RESID 112 (V): -1.779 -0.247 ----- -4.674 -2.472 ----- RESID 113 (T): -2.957 -0.104 ----- -2.631 -2.931 ----- RESID 114 (D): -0.713 0.310 ----- -2.756 -2.175 ----- RESID 115 (C): -2.380 0.348 ----- -2.972 -0.842 ----- RESID 116 (Y): 0.096 -0.069 ----- -2.938 -3.879 ----- RESID 117 (N): 2.789 -0.480 ----- -3.067 -1.647 ----- RESID 118 (D): -0.448 -0.762 ----- -0.538 -1.503 ----- RESID 119 (W): 2.889 -0.306 ----- 0.643 -2.615 ----- RESID 120 (Y): -1.983 0.147 ----- ----- -2.466 ----- RESID 121 (N): -3.835 -0.084 ----- -1.259 -2.143 ----- RESID 122 (F): -3.018 0.364 ----- -3.301 -1.827 ----- RESID 123 (D): -1.744 0.043 ----- -3.027 -1.611 ----- RESID 124 (L): 5.345 -0.508 ----- -0.854 -3.713 ----- RESID 125 (P): ----- -0.339 ----- -2.047 -2.914 ----- RESID 126 (I): 3.691 0.035 ----- -1.565 -1.666 ----- RESID 127 (N): -1.193 0.068 ----- -3.449 -3.452 ----- RESID 128 (E): 0.503 0.074 ----- -2.864 -3.054 ----- RESID 129 (L): 3.121 -0.186 ----- -1.096 -3.454 ----- RESID 130 (E): 0.485 -0.121 ----- -1.713 -3.496 ----- RESID 131 (E): 0.409 -0.190 ----- -2.827 -3.064 ----- RESID 132 (T): 3.107 0.327 ----- -1.812 -3.414 ----- RESID 133 (I): 2.720 -0.485 ----- -1.145 -1.758 ----- RESID 134 (Q): -0.118 -0.263 ----- -1.118 -3.657 ----- RESID 135 (A): 0.296 -0.004 ----- -2.505 -2.780 ----- RESID 136 (V): 6.280 -0.166 ----- -0.615 -2.384 ----- RESID 137 (Q): 1.338 -0.119 ----- -2.219 -3.794 ----- RESID 138 (E): 0.427 -0.067 ----- -2.153 -2.632 ----- RESID 139 (E): 2.311 0.113 ----- -2.408 -3.341 ----- RESID 140 (N): 2.910 -0.196 ----- -3.050 -3.315 ----- RESID 141 (K): 0.816 -0.121 ----- -1.557 -1.966 ----- RESID 142 (A): -1.641 0.044 ----- -2.799 -2.868 ----- RESID 143 (F): 0.608 0.167 ----- -2.354 -2.858 ----- RESID 144 (E): 1.595 -0.381 ----- -1.846 -2.005 ----- RESID 145 (E): -2.641 -0.259 ----- -2.604 -2.861 ----- RESID 146 (L): -0.815 -0.380 ----- -2.481 -2.624 ----- RESID 147 (H): -1.717 0.190 ----- -4.178 -4.790 ----- DATA CS_STAT_INFO N RMS: 2.674 ppm Count: 140 Average Difference: -0.094 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 140 Average Difference: 0.167 +/- 0.320 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: 2.617 ppm Count: 145 Average Difference: 2.379 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 2.933 ppm Count: 140 Average Difference: 2.666 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 125.113 -1.439 RESID 2 (A): HA 4.262 4.262 4.757 -0.495 RESID 2 (A): CA 49.905 49.905 52.126 -2.221 RESID 2 (A): CB 16.707 16.707 18.797 -2.090 RESID 3 (E): N 120.007 120.007 122.645 -2.638 RESID 3 (E): HA 4.182 4.182 4.420 -0.238 RESID 3 (E): CA 53.993 53.993 55.768 -1.775 RESID 3 (E): CB 27.379 27.379 30.422 -3.042 RESID 4 (E): N 121.709 121.709 119.531 2.178 RESID 4 (E): HA 4.288 4.288 4.541 -0.253 RESID 4 (E): CA 53.126 53.126 55.940 -2.814 RESID 4 (E): CB 28.453 28.453 30.285 -1.832 RESID 5 (E): N 124.201 124.201 119.684 4.517 RESID 5 (E): HA 4.069 4.069 4.403 -0.334 RESID 5 (E): CA 54.491 54.491 56.988 -2.497 RESID 5 (E): CB 30.450 30.450 31.211 -0.761 RESID 6 (D): N 127.838 127.838 118.349 9.489 RESID 6 (D): HA 4.667 4.667 4.956 -0.289 RESID 6 (D): CA 51.768 51.768 52.219 -0.451 RESID 6 (D): CB 40.407 40.407 43.003 -2.596 RESID 7 (F): N 129.423 129.423 122.406 7.017 RESID 7 (F): HA 3.372 3.372 4.121 -0.749 RESID 7 (F): CA 60.165 60.165 60.755 -0.590 RESID 7 (F): CB 36.506 36.506 38.813 -2.307 RESID 8 (K): N 117.736 117.736 118.949 -1.213 RESID 8 (K): HA 3.485 3.485 3.791 -0.306 RESID 8 (K): CA 57.322 57.322 59.144 -1.822 RESID 8 (K): CB 28.874 28.874 32.270 -3.396 RESID 9 (T): N 117.018 117.018 116.770 0.248 RESID 9 (T): HA 3.747 3.747 4.215 -0.468 RESID 9 (T): CA 63.682 63.682 66.106 -2.424 RESID 9 (T): CB 65.715 65.715 68.659 -2.944 RESID 10 (F): N 123.333 123.333 121.467 1.866 RESID 10 (F): HA 4.082 4.082 4.552 -0.470 RESID 10 (F): CA 57.766 57.766 60.146 -2.380 RESID 10 (F): CB 34.910 34.910 37.801 -2.891 RESID 11 (L): N 121.781 121.781 120.521 1.260 RESID 11 (L): HA 2.811 2.811 3.030 -0.219 RESID 11 (L): CA 54.264 54.264 57.244 -2.980 RESID 11 (L): CB 38.576 38.576 41.154 -2.578 RESID 12 (Q): N 117.748 117.748 114.983 2.765 RESID 12 (Q): HA 3.703 3.703 3.888 -0.184 RESID 12 (Q): CA 55.871 55.871 58.416 -2.545 RESID 12 (Q): CB 25.433 25.433 28.621 -3.188 RESID 13 (K): N 120.826 120.826 117.217 3.609 RESID 13 (K): HA 3.479 3.479 3.947 -0.468 RESID 13 (K): CA 56.725 56.725 58.100 -1.375 RESID 13 (K): CB 29.277 29.277 31.690 -2.413 RESID 14 (F): N 120.031 120.031 120.438 -0.407 RESID 14 (F): HA 3.951 3.951 4.623 -0.672 RESID 14 (F): CA 59.834 59.834 60.846 -1.012 RESID 14 (F): CB 38.029 38.029 39.933 -1.904 RESID 15 (T): N 102.008 102.008 107.422 -5.414 RESID 15 (T): HA 4.125 4.125 4.698 -0.573 RESID 15 (T): CA 59.674 59.674 61.627 -1.954 RESID 15 (T): CB 67.186 67.186 68.954 -1.768 RESID 16 (S): N 111.888 111.888 116.503 -4.615 RESID 16 (S): HA 4.149 4.149 4.758 -0.609 RESID 16 (S): CA 55.591 55.591 58.113 -2.522 RESID 16 (S): CB 62.059 62.059 64.355 -2.296 RESID 17 (S): N 115.534 115.534 114.716 0.818 RESID 17 (S): HA 4.593 4.593 4.879 -0.286 RESID 17 (S): CA 53.397 53.397 57.355 -3.958 RESID 17 (S): CB 61.210 61.210 64.565 -3.355 RESID 18 (A): N 133.743 133.743 132.897 0.846 RESID 18 (A): HA 3.910 3.910 4.103 -0.193 RESID 18 (A): CA 52.774 52.774 56.062 -3.288 RESID 18 (A): CB 17.629 17.629 19.220 -1.591 RESID 19 (S): N 111.663 111.663 115.243 -3.580 RESID 19 (S): HA 4.226 4.226 4.410 -0.184 RESID 19 (S): CA 58.790 58.790 62.059 -3.269 RESID 19 (S): CB 59.603 59.603 63.266 -3.663 RESID 20 (F): N 124.209 124.209 122.877 1.332 RESID 20 (F): HA 4.178 4.178 4.191 -0.013 RESID 20 (F): CA 58.727 58.727 61.184 -2.457 RESID 20 (F): CB 36.641 36.641 39.384 -2.743 RESID 21 (Q): N 122.127 122.127 119.043 3.084 RESID 21 (Q): HA 3.329 3.329 3.940 -0.611 RESID 21 (Q): CA 57.559 57.559 59.427 -1.868 RESID 21 (Q): CB 24.851 24.851 28.320 -3.469 RESID 22 (Y): N 113.029 113.029 118.877 -5.848 RESID 22 (Y): HA 4.001 4.001 4.002 -0.001 RESID 22 (Y): CA 59.862 59.862 61.014 -1.152 RESID 22 (Y): CB 36.171 36.171 38.138 -1.967 RESID 23 (S): N 113.015 113.015 112.370 0.645 RESID 23 (S): HA 4.448 4.448 4.370 0.078 RESID 23 (S): CA 57.971 57.971 59.805 -1.834 RESID 23 (S): CB 60.566 60.566 63.174 -2.608 RESID 24 (R): N 121.083 121.083 118.834 2.249 RESID 24 (R): HA 4.618 4.618 4.369 0.249 RESID 24 (R): CA 50.270 50.270 54.263 -3.993 RESID 24 (R): CB 27.106 27.106 30.275 -3.169 RESID 25 (I): N 118.505 118.505 119.817 -1.312 RESID 25 (I): HA 4.285 4.285 4.722 -0.437 RESID 25 (I): CA 57.702 57.702 60.411 -2.709 RESID 25 (I): CB 37.212 37.212 40.154 -2.942 RESID 26 (K): N 128.193 128.193 126.282 1.911 RESID 26 (K): HA 4.215 4.215 4.220 -0.005 RESID 26 (K): CA 51.924 51.924 56.564 -4.640 RESID 26 (K): CB 28.959 28.959 33.236 -4.277 RESID 27 (F): N 120.181 120.181 116.375 3.806 RESID 27 (F): HA 4.418 4.418 4.975 -0.557 RESID 27 (F): CA 54.199 54.199 54.392 -0.193 RESID 27 (F): CB 37.893 37.893 39.241 -1.348 RESID 28 (P): HA 4.837 4.837 4.970 -0.133 RESID 28 (P): CA 59.214 59.214 62.627 -3.413 RESID 28 (P): CB 31.351 31.351 33.440 -2.089 RESID 29 (L): N 119.900 119.900 119.277 0.623 RESID 29 (L): HA 4.161 4.161 4.341 -0.180 RESID 29 (L): CA 52.321 52.321 54.099 -1.778 RESID 29 (L): CB 38.895 38.895 43.242 -4.347 RESID 30 (K): N 118.355 118.355 120.324 -1.969 RESID 30 (K): HA 3.898 3.898 4.169 -0.271 RESID 30 (K): CA 57.617 57.617 58.510 -0.892 RESID 30 (K): CB 30.548 30.548 32.773 -2.225 RESID 31 (S): N 115.800 115.800 113.937 1.863 RESID 31 (S): HA 4.955 4.955 4.789 0.166 RESID 31 (S): CA 53.576 53.576 55.490 -1.914 RESID 31 (S): CB 58.994 58.994 63.282 -4.288 RESID 32 (P): HA 4.838 4.838 4.517 0.321 RESID 32 (P): CA 59.702 59.702 62.700 -2.998 RESID 32 (P): CB 30.240 30.240 32.610 -2.370 RESID 33 (I): N 121.187 121.187 123.766 -2.579 RESID 33 (I): HA 4.159 4.159 3.970 0.189 RESID 33 (I): CA 59.546 59.546 62.411 -2.865 RESID 33 (I): CB 37.204 37.204 38.080 -0.876 RESID 34 (A): N 131.192 131.192 130.434 0.758 RESID 34 (A): HA 5.175 5.175 4.798 0.377 RESID 34 (A): CA 48.478 48.478 51.170 -2.692 RESID 34 (A): CB 18.696 18.696 20.458 -1.762 RESID 35 (L): N 121.586 121.586 120.870 0.716 RESID 35 (L): HA 4.931 4.931 4.397 0.534 RESID 35 (L): CA 50.371 50.371 52.316 -1.944 RESID 35 (L): CB 43.103 43.103 43.627 -0.524 RESID 36 (L): N 121.259 121.259 121.574 -0.315 RESID 36 (L): HA 4.667 4.667 4.545 0.122 RESID 36 (L): CA 51.624 51.624 54.659 -3.035 RESID 36 (L): CB 41.877 41.877 42.480 -0.604 RESID 37 (K): N 119.341 119.341 122.986 -3.645 RESID 37 (K): HA 4.308 4.308 4.277 0.031 RESID 37 (K): CA 54.143 54.143 56.172 -2.029 RESID 37 (K): CB 31.174 31.174 32.051 -0.877 RESID 38 (D): N 119.720 119.720 120.216 -0.496 RESID 38 (D): HA 4.298 4.298 4.230 0.068 RESID 38 (D): CA 53.519 53.519 55.272 -1.753 RESID 38 (D): CB 37.584 37.584 40.131 -2.547 RESID 39 (D): N 116.408 116.408 118.611 -2.203 RESID 39 (D): HA 4.361 4.361 4.794 -0.433 RESID 39 (D): CA 51.506 51.506 53.059 -1.553 RESID 39 (D): CB 37.297 37.297 40.817 -3.520 RESID 40 (G): N 108.598 108.598 111.245 -2.647 RESID 40 (G): CA 43.584 43.584 46.907 -3.323 RESID 41 (E): N 117.861 117.861 125.887 -8.026 RESID 41 (E): HA 4.450 4.450 4.466 -0.016 RESID 41 (E): CA 54.511 54.511 55.222 -0.711 RESID 41 (E): CB 30.945 30.945 29.036 1.909 RESID 42 (T): N 119.928 119.928 114.296 5.632 RESID 42 (T): HA 4.194 4.194 4.577 -0.383 RESID 42 (T): CA 60.176 60.176 61.337 -1.161 RESID 42 (T): CB 66.163 66.163 70.057 -3.894 RESID 43 (E): N 125.102 125.102 125.957 -0.855 RESID 43 (E): HA 4.893 4.893 4.357 0.536 RESID 43 (E): CA 53.090 53.090 57.075 -3.985 RESID 43 (E): CB 29.061 29.061 30.610 -1.549 RESID 44 (Q): N 124.959 124.959 121.028 3.931 RESID 44 (Q): HA 4.462 4.462 4.535 -0.073 RESID 44 (Q): CA 52.126 52.126 55.465 -3.339 RESID 44 (Q): CB 29.176 29.176 31.945 -2.769 RESID 45 (T): N 113.767 113.767 113.733 0.034 RESID 45 (T): HA 5.634 5.634 5.344 0.290 RESID 45 (T): CA 56.385 56.385 60.175 -3.790 RESID 45 (T): CB 68.822 68.822 71.647 -2.825 RESID 46 (F): N 120.057 120.057 121.245 -1.188 RESID 46 (F): HA 4.805 4.805 4.958 -0.153 RESID 46 (F): CA 51.951 51.951 55.157 -3.206 RESID 46 (F): CB 38.493 38.493 42.471 -3.978 RESID 47 (P): HA 4.373 4.373 4.448 -0.075 RESID 47 (P): CA 60.066 60.066 62.787 -2.721 RESID 47 (P): CB 29.969 29.969 31.951 -1.982 RESID 48 (F): N 129.118 129.118 126.153 2.965 RESID 48 (F): HA 4.716 4.716 4.617 0.099 RESID 48 (F): CA 53.642 53.642 57.209 -3.567 RESID 48 (F): CB 34.495 34.495 40.152 -5.657 RESID 49 (T): N 113.109 113.109 118.556 -5.447 RESID 49 (T): HA 4.297 4.297 4.856 -0.559 RESID 49 (T): CA 58.197 58.197 59.818 -1.621 RESID 49 (T): CB 66.854 66.854 71.950 -5.096 RESID 50 (R): N 119.044 119.044 119.036 0.008 RESID 50 (R): HA 2.456 2.456 4.250 -1.794 RESID 50 (R): CA 56.521 56.521 58.642 -2.121 RESID 50 (R): CB 28.315 28.315 30.119 -1.804 RESID 51 (E): N 120.630 120.630 118.198 2.432 RESID 51 (E): HA 4.196 4.196 4.214 -0.018 RESID 51 (E): CA 54.701 54.701 55.954 -1.253 RESID 51 (E): CB 24.324 24.324 28.977 -4.653 RESID 52 (K): N 115.141 115.141 114.630 0.511 RESID 52 (K): HA 4.292 4.292 4.518 -0.226 RESID 52 (K): CA 53.187 53.187 55.934 -2.747 RESID 52 (K): CB 31.194 31.194 32.263 -1.069 RESID 53 (W): N 117.588 117.588 122.201 -4.613 RESID 53 (W): HA 4.282 4.282 5.143 -0.861 RESID 53 (W): CA 56.561 56.561 56.532 0.029 RESID 53 (W): CB 28.574 28.574 32.949 -4.375 RESID 54 (A): N 131.231 131.231 124.117 7.114 RESID 54 (A): HA 4.222 4.222 4.330 -0.108 RESID 54 (A): CA 47.138 47.138 50.758 -3.620 RESID 54 (A): CB 16.566 16.566 21.123 -4.557 RESID 55 (L): N 122.229 122.229 120.700 1.529 RESID 55 (L): HA 3.636 3.636 4.566 -0.930 RESID 55 (L): CA 52.591 52.591 52.806 -0.215 RESID 55 (L): CB 38.885 38.885 41.444 -2.559 RESID 56 (L): N 124.239 124.239 122.414 1.825 RESID 56 (L): HA 4.376 4.376 4.398 -0.022 RESID 56 (L): CA 51.116 51.116 53.308 -2.192 RESID 56 (L): CB 42.152 42.152 44.989 -2.837 RESID 57 (D): N 118.843 118.843 119.513 -0.670 RESID 57 (D): HA 4.780 4.780 5.004 -0.224 RESID 57 (D): CA 48.825 48.825 53.126 -4.301 RESID 57 (D): CB 40.656 40.656 44.459 -3.803 RESID 58 (E): N 118.066 118.066 119.900 -1.834 RESID 58 (E): HA 3.732 3.732 4.008 -0.276 RESID 58 (E): CA 56.148 56.148 59.592 -3.444 RESID 58 (E): CB 27.179 27.179 29.709 -2.530 RESID 59 (E): N 116.745 116.745 115.490 1.255 RESID 59 (E): HA 3.867 3.867 4.281 -0.414 RESID 59 (E): CA 55.484 55.484 57.596 -2.111 RESID 59 (E): CB 26.612 26.612 29.456 -2.844 RESID 60 (T): N 116.240 116.240 116.875 -0.635 RESID 60 (T): HA 3.840 3.840 4.159 -0.319 RESID 60 (T): CA 63.401 63.401 65.448 -2.047 RESID 60 (T): CB 65.583 65.583 69.059 -3.476 RESID 61 (L): N 119.699 119.699 121.022 -1.323 RESID 61 (L): HA 3.711 3.711 3.577 0.134 RESID 61 (L): CA 50.367 50.367 54.117 -3.750 RESID 61 (L): CB 37.650 37.650 39.416 -1.766 RESID 62 (K): N 119.750 119.750 120.568 -0.818 RESID 62 (K): HA 4.357 4.357 4.484 -0.127 RESID 62 (K): CA 52.658 52.658 55.707 -3.049 RESID 62 (K): CB 32.102 32.102 34.096 -1.994 RESID 63 (E): N 123.316 123.316 121.094 2.222 RESID 63 (E): HA 4.298 4.298 4.778 -0.480 RESID 63 (E): CA 53.975 53.975 55.691 -1.716 RESID 63 (E): CB 28.396 28.396 30.283 -1.887 RESID 64 (G): N 111.768 111.768 112.402 -0.634 RESID 64 (G): CA 43.464 43.464 45.722 -2.258 RESID 65 (R): N 119.868 119.868 119.345 0.523 RESID 65 (R): HA 5.097 5.097 5.092 0.005 RESID 65 (R): CA 52.906 52.906 55.088 -2.182 RESID 65 (R): CB 30.411 30.411 33.463 -3.052 RESID 66 (T): N 119.750 119.750 120.668 -0.918 RESID 66 (T): HA 4.633 4.633 4.789 -0.156 RESID 66 (T): CA 58.475 58.475 61.280 -2.805 RESID 66 (T): CB 68.567 68.567 70.069 -1.502 RESID 67 (T): N 120.448 120.448 114.035 6.413 RESID 67 (T): HA 4.693 4.693 4.971 -0.278 RESID 67 (T): CA 59.214 59.214 60.258 -1.044 RESID 67 (T): CB 67.414 67.414 71.674 -4.260 RESID 68 (E): N 125.400 125.400 120.799 4.601 RESID 68 (E): HA 4.387 4.387 4.599 -0.212 RESID 68 (E): CA 52.859 52.859 55.209 -2.350 RESID 68 (E): CB 28.036 28.036 32.067 -4.031 RESID 69 (E): N 123.427 123.427 120.213 3.214 RESID 69 (E): HA 4.000 4.000 4.223 -0.223 RESID 69 (E): CA 56.050 56.050 58.052 -2.002 RESID 69 (E): CB 27.102 27.102 30.040 -2.938 RESID 70 (E): N 117.356 117.356 115.481 1.875 RESID 70 (E): HA 4.162 4.162 4.440 -0.278 RESID 70 (E): CA 54.531 54.531 56.299 -1.768 RESID 70 (E): CB 26.435 26.435 29.882 -3.447 RESID 71 (G): N 107.407 107.407 109.569 -2.162 RESID 71 (G): CA 42.704 42.704 44.875 -2.171 RESID 72 (G): N 109.557 109.557 107.684 1.873 RESID 72 (G): CA 42.340 42.340 44.787 -2.447 RESID 73 (T): N 118.184 118.184 117.967 0.217 RESID 73 (T): HA 4.857 4.857 4.363 0.494 RESID 73 (T): CA 59.730 59.730 63.544 -3.814 RESID 73 (T): CB 67.574 67.574 68.981 -1.407 RESID 74 (Y): N 131.149 131.149 130.083 1.066 RESID 74 (Y): HA 4.168 4.168 4.147 0.021 RESID 74 (Y): CA 55.312 55.312 55.351 -0.039 RESID 74 (Y): CB 37.758 37.758 37.858 -0.100 RESID 75 (I): N 129.048 129.048 129.863 -0.815 RESID 75 (I): HA 4.448 4.448 4.102 0.346 RESID 75 (I): CA 57.779 57.779 61.610 -3.831 RESID 75 (I): CB 38.479 38.479 38.774 -0.295 RESID 76 (S): N 121.904 121.904 118.606 3.298 RESID 76 (S): HA 5.030 5.030 4.768 0.262 RESID 76 (S): CA 53.413 53.413 56.964 -3.551 RESID 76 (S): CB 61.927 61.927 65.369 -3.442 RESID 77 (H): N 118.440 118.440 118.490 -0.050 RESID 77 (H): HA 5.014 5.014 4.658 0.356 RESID 77 (H): CA 50.688 50.688 54.278 -3.590 RESID 77 (H): CB 27.929 27.929 32.335 -4.406 RESID 78 (F): N 120.652 120.652 118.730 1.922 RESID 78 (F): HA 5.173 5.173 4.735 0.438 RESID 78 (F): CA 56.232 56.232 59.152 -2.920 RESID 78 (F): CB 35.559 35.559 39.468 -3.909 RESID 79 (T): N 117.865 117.865 112.545 5.320 RESID 79 (T): HA 3.776 3.776 4.300 -0.524 RESID 79 (T): CA 59.561 59.561 61.622 -2.061 RESID 79 (T): CB 64.685 64.685 69.162 -4.477 RESID 80 (V): N 121.160 121.160 120.014 1.146 RESID 80 (V): HA 4.068 4.068 4.252 -0.184 RESID 80 (V): CA 59.899 59.899 60.942 -1.043 RESID 80 (V): CB 32.895 32.895 34.677 -1.782 RESID 81 (N): N 128.181 128.181 123.010 5.171 RESID 81 (N): HA 4.875 4.875 4.868 0.007 RESID 81 (N): CA 49.074 49.074 53.215 -4.141 RESID 81 (N): CB 36.209 36.209 39.553 -3.344 RESID 82 (E): N 121.769 121.769 123.638 -1.869 RESID 82 (E): HA 4.781 4.781 4.977 -0.196 RESID 82 (E): CA 51.861 51.861 53.071 -1.210 RESID 82 (E): CB 27.038 27.038 31.271 -4.234 RESID 83 (P): HA 4.209 4.209 4.454 -0.245 RESID 83 (P): CA 63.451 63.451 65.076 -1.625 RESID 83 (P): CB 29.466 29.466 32.074 -2.608 RESID 84 (A): N 113.294 113.294 119.372 -6.078 RESID 84 (A): HA 4.676 4.676 4.328 0.348 RESID 84 (A): CA 47.925 47.925 51.209 -3.284 RESID 84 (A): CB 17.610 17.610 20.362 -2.752 RESID 85 (H): N 119.622 119.622 118.767 0.855 RESID 85 (H): HA 5.579 5.579 5.710 -0.131 RESID 85 (H): CA 52.829 52.829 55.194 -2.365 RESID 85 (H): CB 28.755 28.755 32.501 -3.745 RESID 86 (K): N 124.978 124.978 125.124 -0.146 RESID 86 (K): HA 5.010 5.010 4.733 0.277 RESID 86 (K): CA 51.323 51.323 55.115 -3.792 RESID 86 (K): CB 34.290 34.290 36.749 -2.459 RESID 87 (E): N 119.737 119.737 119.754 -0.017 RESID 87 (E): HA 5.601 5.601 5.443 0.158 RESID 87 (E): CA 52.704 52.704 54.968 -2.264 RESID 87 (E): CB 29.281 29.281 32.880 -3.599 RESID 88 (F): N 125.272 125.272 120.755 4.517 RESID 88 (F): HA 4.715 4.715 4.683 0.032 RESID 88 (F): CA 53.663 53.663 57.470 -3.807 RESID 88 (F): CB 41.463 41.463 42.025 -0.562 RESID 89 (E): N 125.171 125.171 127.199 -2.028 RESID 89 (E): HA 5.310 5.310 5.269 0.041 RESID 89 (E): CA 51.795 51.795 54.160 -2.365 RESID 89 (E): CB 32.550 32.550 33.897 -1.347 RESID 90 (A): N 123.704 123.704 123.758 -0.054 RESID 90 (A): HA 5.367 5.367 4.649 0.718 RESID 90 (A): CA 46.881 46.881 51.239 -4.358 RESID 90 (A): CB 21.262 21.262 22.026 -0.764 RESID 91 (G): N 106.808 106.808 109.092 -2.284 RESID 91 (G): CA 43.188 43.188 45.479 -2.291 RESID 92 (Y): N 118.939 118.939 119.024 -0.085 RESID 92 (Y): HA 4.733 4.733 5.243 -0.510 RESID 92 (Y): CA 54.409 54.409 58.586 -4.177 RESID 92 (Y): CB 36.373 36.373 39.776 -3.403 RESID 93 (D): N 121.558 121.558 121.200 0.358 RESID 93 (D): HA 4.314 4.314 4.461 -0.147 RESID 93 (D): CA 52.738 52.738 55.785 -3.047 RESID 93 (D): CB 39.069 39.069 41.537 -2.468 RESID 94 (E): N 119.338 119.338 121.310 -1.972 RESID 94 (E): HA 3.931 3.931 4.042 -0.111 RESID 94 (E): CA 55.269 55.269 57.849 -2.580 RESID 94 (E): CB 25.439 25.439 28.570 -3.131 RESID 95 (S): N 113.672 113.672 114.622 -0.950 RESID 95 (S): HA 4.725 4.725 4.622 0.103 RESID 95 (S): CA 54.583 54.583 57.359 -2.776 RESID 95 (S): CB 62.698 62.698 65.283 -2.585 RESID 96 (E): N 122.863 122.863 120.849 2.014 RESID 96 (E): HA 4.432 4.432 4.640 -0.208 RESID 96 (E): CA 52.332 52.332 54.180 -1.848 RESID 96 (E): CB 26.104 26.104 29.349 -3.245 RESID 97 (P): HA 4.389 4.389 4.581 -0.192 RESID 97 (P): CA 61.454 61.454 62.413 -0.959 RESID 97 (P): CB 29.668 29.668 32.819 -3.151 RESID 98 (S): N 118.366 118.366 114.213 4.153 RESID 98 (S): HA 4.615 4.615 4.490 0.125 RESID 98 (S): CA 57.502 57.502 59.957 -2.455 RESID 98 (S): CB 61.792 61.792 64.466 -2.674 RESID 99 (L): N 121.485 121.485 123.025 -1.540 RESID 99 (L): HA 5.180 5.180 4.870 0.310 RESID 99 (L): CA 51.593 51.593 54.032 -2.439 RESID 99 (L): CB 43.908 43.908 44.877 -0.969 RESID 100 (R): N 125.811 125.811 125.632 0.179 RESID 100 (R): HA 5.758 5.758 5.164 0.594 RESID 100 (R): CA 52.224 52.224 55.266 -3.042 RESID 100 (R): CB 31.740 31.740 34.252 -2.512 RESID 101 (V): N 124.952 124.952 124.974 -0.022 RESID 101 (V): HA 4.517 4.517 4.468 0.049 RESID 101 (V): CA 59.407 59.407 60.981 -1.575 RESID 101 (V): CB 33.087 33.087 34.729 -1.642 RESID 102 (V): N 126.668 126.668 126.689 -0.021 RESID 102 (V): HA 4.526 4.526 4.423 0.103 RESID 102 (V): CA 59.611 59.611 61.987 -2.376 RESID 102 (V): CB 30.749 30.749 33.346 -2.597 RESID 103 (F): N 124.322 124.322 126.798 -2.476 RESID 103 (F): HA 5.837 5.837 5.224 0.613 RESID 103 (F): CA 52.830 52.830 56.139 -3.309 RESID 103 (F): CB 40.252 40.252 40.807 -0.555 RESID 104 (E): N 120.891 120.891 122.541 -1.650 RESID 104 (E): HA 5.198 5.198 5.108 0.090 RESID 104 (E): CA 52.919 52.919 54.741 -1.822 RESID 104 (E): CB 32.665 32.665 33.756 -1.091 RESID 105 (L): N 127.838 127.838 126.059 1.779 RESID 105 (L): HA 3.930 3.930 4.453 -0.523 RESID 105 (L): CA 50.966 50.966 53.620 -2.654 RESID 105 (L): CB 39.839 39.839 42.667 -2.828 RESID 106 (T): N 123.343 123.343 122.249 1.094 RESID 106 (T): HA 4.314 4.314 4.609 -0.295 RESID 106 (T): CA 59.122 59.122 61.249 -2.127 RESID 106 (T): CB 68.330 68.330 70.779 -2.449 RESID 107 (D): N 128.035 128.035 126.242 1.793 RESID 107 (D): HA 4.167 4.167 4.297 -0.130 RESID 107 (D): CA 52.595 52.595 55.114 -2.519 RESID 107 (D): CB 37.152 37.152 40.426 -3.274 RESID 108 (G): N 101.908 101.908 103.020 -1.112 RESID 108 (G): CA 43.613 43.613 45.394 -1.781 RESID 109 (K): N 120.810 120.810 119.725 1.085 RESID 109 (K): HA 4.453 4.453 4.695 -0.242 RESID 109 (K): CA 51.965 51.965 53.876 -1.911 RESID 109 (K): CB 34.435 34.435 35.383 -0.948 RESID 110 (W): N 120.865 120.865 121.720 -0.855 RESID 110 (W): HA 4.270 4.270 4.946 -0.676 RESID 110 (W): CA 54.864 54.864 57.166 -2.302 RESID 110 (W): CB 25.142 25.142 30.518 -5.376 RESID 111 (Y): N 114.452 114.452 118.138 -3.686 RESID 111 (Y): HA 5.183 5.183 5.014 0.169 RESID 111 (Y): CA 53.665 53.665 57.066 -3.401 RESID 111 (Y): CB 40.644 40.644 41.322 -0.678 RESID 112 (V): N 120.454 120.454 124.445 -3.991 RESID 112 (V): HA 4.283 4.283 4.583 -0.300 RESID 112 (V): CA 57.745 57.745 62.172 -4.427 RESID 112 (V): CB 30.303 30.303 31.882 -1.579 RESID 113 (T): N 114.151 114.151 114.808 -0.657 RESID 113 (T): HA 4.544 4.544 4.553 -0.009 RESID 113 (T): CA 57.806 57.806 61.146 -3.340 RESID 113 (T): CB 66.437 66.437 70.238 -3.801 RESID 114 (D): N 119.295 119.295 120.720 -1.425 RESID 114 (D): HA 5.159 5.159 5.011 0.148 RESID 114 (D): CA 51.066 51.066 54.085 -3.019 RESID 114 (D): CB 41.002 41.002 44.712 -3.710 RESID 115 (C): N 121.495 121.495 121.360 0.135 RESID 115 (C): HA 5.385 5.385 5.174 0.211 RESID 115 (C): CA 54.221 54.221 57.001 -2.780 RESID 115 (C): CB 28.511 28.511 31.480 -2.970 RESID 116 (Y): N 127.613 127.613 124.654 2.959 RESID 116 (Y): HA 4.899 4.899 4.883 0.016 RESID 116 (Y): CA 55.090 55.090 57.963 -2.873 RESID 116 (Y): CB 39.100 39.100 41.496 -2.396 RESID 117 (N): N 126.273 126.273 124.324 1.949 RESID 117 (N): HA 4.670 4.670 5.070 -0.400 RESID 117 (N): CA 49.626 49.626 51.953 -2.327 RESID 117 (N): CB 39.486 39.486 41.977 -2.491 RESID 118 (D): N 124.842 124.842 122.036 2.806 RESID 118 (D): HA 4.060 4.060 4.709 -0.649 RESID 118 (D): CA 53.561 53.561 55.206 -1.645 RESID 118 (D): CB 38.607 38.607 40.978 -2.371 RESID 119 (W): N 121.403 121.403 117.690 3.713 RESID 119 (W): HA 4.004 4.004 4.188 -0.184 RESID 119 (W): CA 58.514 58.514 57.617 0.897 RESID 119 (W): CB 27.109 27.109 29.226 -2.117 RESID 120 (Y): N 115.842 115.842 116.378 -0.536 RESID 120 (Y): HA 4.808 4.808 4.680 0.128 RESID 120 (Y): CB 34.971 34.971 37.746 -2.776 RESID 121 (N): N 115.229 115.229 118.060 -2.831 RESID 121 (N): HA 4.825 4.825 4.969 -0.144 RESID 121 (N): CA 50.580 50.580 51.030 -0.450 RESID 121 (N): CB 37.735 37.735 40.994 -3.259 RESID 122 (F): N 116.514 116.514 119.148 -2.634 RESID 122 (F): HA 4.692 4.692 4.307 0.385 RESID 122 (F): CA 56.903 56.903 61.004 -4.101 RESID 122 (F): CB 37.008 37.008 39.031 -2.023 RESID 123 (D): N 116.397 116.397 119.103 -2.706 RESID 123 (D): HA 4.629 4.629 4.522 0.107 RESID 123 (D): CA 51.135 51.135 56.082 -4.947 RESID 123 (D): CB 38.284 38.284 41.506 -3.222 RESID 124 (L): N 127.948 127.948 121.981 5.967 RESID 124 (L): HA 4.380 4.380 4.908 -0.528 RESID 124 (L): CA 50.866 50.866 50.875 -0.009 RESID 124 (L): CB 40.630 40.630 43.151 -2.521 RESID 125 (P): HA 4.526 4.526 4.613 -0.087 RESID 125 (P): CA 59.738 59.738 61.856 -2.118 RESID 125 (P): CB 29.914 29.914 32.853 -2.939 RESID 126 (I): N 124.581 124.581 119.488 5.093 RESID 126 (I): HA 3.522 3.522 3.441 0.081 RESID 126 (I): CA 62.994 62.994 64.368 -1.374 RESID 126 (I): CB 35.641 35.641 37.125 -1.484 RESID 127 (N): N 115.351 115.351 115.755 -0.404 RESID 127 (N): HA 4.510 4.510 4.429 0.081 RESID 127 (N): CA 52.066 52.066 55.520 -3.454 RESID 127 (N): CB 34.765 34.765 37.903 -3.138 RESID 128 (E): N 117.871 117.871 117.997 -0.126 RESID 128 (E): HA 4.580 4.580 4.525 0.055 RESID 128 (E): CA 53.200 53.200 55.368 -2.168 RESID 128 (E): CB 27.574 27.574 29.607 -2.033 RESID 129 (L): N 125.598 125.598 124.212 1.386 RESID 129 (L): HA 3.929 3.929 3.829 0.100 RESID 129 (L): CA 56.888 56.888 58.990 -2.102 RESID 129 (L): CB 38.579 38.579 41.796 -3.217 RESID 130 (E): N 118.323 118.323 116.083 2.240 RESID 130 (E): HA 3.805 3.805 3.981 -0.176 RESID 130 (E): CA 57.956 57.956 59.165 -1.209 RESID 130 (E): CB 25.754 25.754 29.093 -3.339 RESID 131 (E): N 119.505 119.505 118.463 1.042 RESID 131 (E): HA 4.003 4.003 4.248 -0.245 RESID 131 (E): CA 56.386 56.386 58.934 -2.549 RESID 131 (E): CB 26.260 26.260 29.837 -3.577 RESID 132 (T): N 120.951 120.951 117.659 3.292 RESID 132 (T): HA 4.446 4.446 4.047 0.399 RESID 132 (T): CA 65.573 65.573 66.474 -0.901 RESID 132 (T): CB 65.206 65.206 68.391 -3.185 RESID 133 (I): N 122.408 122.408 121.473 0.935 RESID 133 (I): HA 3.497 3.497 3.680 -0.183 RESID 133 (I): CA 62.995 62.995 65.333 -2.338 RESID 133 (I): CB 35.865 35.865 37.350 -1.485 RESID 134 (Q): N 117.338 117.338 117.615 -0.277 RESID 134 (Q): HA 3.833 3.833 3.982 -0.149 RESID 134 (Q): CA 56.392 56.392 58.660 -2.268 RESID 134 (Q): CB 25.301 25.301 28.234 -2.933 RESID 135 (A): N 124.525 124.525 122.393 2.132 RESID 135 (A): HA 4.047 4.047 4.072 -0.025 RESID 135 (A): CA 52.691 52.691 54.820 -2.129 RESID 135 (A): CB 15.340 15.340 18.125 -2.785 RESID 136 (V): N 122.904 122.904 118.540 4.364 RESID 136 (V): HA 2.608 2.608 2.835 -0.227 RESID 136 (V): CA 63.846 63.846 65.977 -2.131 RESID 136 (V): CB 28.638 28.638 30.892 -2.254 RESID 137 (Q): N 118.061 118.061 116.145 1.916 RESID 137 (Q): HA 3.927 3.927 4.283 -0.356 RESID 137 (Q): CA 55.968 55.968 57.678 -1.710 RESID 137 (Q): CB 24.495 24.495 27.553 -3.058 RESID 138 (E): N 120.790 120.790 120.532 0.258 RESID 138 (E): HA 4.045 4.045 4.036 0.009 RESID 138 (E): CA 56.867 56.867 59.374 -2.507 RESID 138 (E): CB 26.541 26.541 29.401 -2.860 RESID 139 (E): N 121.226 121.226 118.432 2.794 RESID 139 (E): HA 4.182 4.182 4.120 0.062 RESID 139 (E): CA 56.721 56.721 59.187 -2.466 RESID 139 (E): CB 25.841 25.841 29.489 -3.648 RESID 140 (N): N 120.529 120.529 118.968 1.561 RESID 140 (N): HA 4.458 4.458 4.486 -0.028 RESID 140 (N): CA 52.297 52.297 56.101 -3.804 RESID 140 (N): CB 34.807 34.807 38.601 -3.794 RESID 141 (K): N 121.169 121.169 119.786 1.383 RESID 141 (K): HA 4.064 4.064 4.390 -0.326 RESID 141 (K): CA 56.993 56.993 59.468 -2.475 RESID 141 (K): CB 29.629 29.629 32.042 -2.413 RESID 142 (A): N 120.854 120.854 122.994 -2.140 RESID 142 (A): HA 4.168 4.168 4.237 -0.069 RESID 142 (A): CA 52.204 52.204 54.413 -2.208 RESID 142 (A): CB 15.449 15.449 18.393 -2.944 RESID 143 (F): N 120.133 120.133 120.585 -0.452 RESID 143 (F): HA 4.181 4.181 4.306 -0.125 RESID 143 (F): CA 58.667 58.667 61.597 -2.930 RESID 143 (F): CB 36.480 36.480 39.607 -3.127 RESID 144 (E): N 118.965 118.965 118.170 0.795 RESID 144 (E): HA 3.785 3.785 4.145 -0.360 RESID 144 (E): CA 56.663 56.663 58.584 -1.921 RESID 144 (E): CB 27.140 27.140 29.199 -2.059 RESID 145 (E): N 116.830 116.830 119.689 -2.859 RESID 145 (E): HA 3.916 3.916 4.114 -0.198 RESID 145 (E): CA 56.276 56.276 58.969 -2.693 RESID 145 (E): CB 27.198 27.198 29.922 -2.724 RESID 146 (L): N 116.089 116.089 116.832 -0.743 RESID 146 (L): HA 4.031 4.031 4.234 -0.203 RESID 146 (L): CA 52.862 52.862 55.130 -2.268 RESID 146 (L): CB 40.904 40.904 43.257 -2.353 RESID 147 (H): N 115.784 115.784 116.931 -1.147 RESID 147 (H): HA 5.004 5.004 4.917 0.087 RESID 147 (H): CA 48.853 48.853 53.202 -4.349 RESID 147 (H): CB 25.848 25.848 30.663 -4.815 N HA C CA CB H RESID 3 (E): -2.638 -0.238 ----- -1.775 -3.042 ----- RESID 4 (E): 2.178 -0.253 ----- -2.814 -1.832 ----- RESID 5 (E): 4.517 -0.334 ----- -2.497 -0.761 ----- RESID 6 (D): 9.489 -0.289 ----- -0.451 -2.596 ----- RESID 7 (F): 7.017 -0.749 ----- -0.590 -2.307 ----- RESID 8 (K): -1.213 -0.306 ----- -1.822 -3.396 ----- RESID 9 (T): 0.248 -0.468 ----- -2.424 -2.944 ----- RESID 10 (F): 1.866 -0.470 ----- -2.380 -2.891 ----- RESID 11 (L): 1.260 -0.219 ----- -2.980 -2.578 ----- RESID 12 (Q): 2.765 -0.184 ----- -2.545 -3.188 ----- RESID 13 (K): 3.609 -0.468 ----- -1.375 -2.413 ----- RESID 14 (F): -0.407 -0.672 ----- -1.012 -1.904 ----- RESID 15 (T): -5.414 -0.573 ----- -1.954 -1.768 ----- RESID 16 (S): -4.615 -0.609 ----- -2.522 -2.296 ----- RESID 17 (S): 0.818 -0.286 ----- -3.958 -3.355 ----- RESID 18 (A): 0.846 -0.193 ----- -3.288 -1.591 ----- RESID 19 (S): -3.580 -0.184 ----- -3.269 -3.663 ----- RESID 20 (F): 1.332 -0.013 ----- -2.457 -2.743 ----- RESID 21 (Q): 3.084 -0.611 ----- -1.868 -3.469 ----- RESID 22 (Y): -5.848 -0.001 ----- -1.152 -1.967 ----- RESID 23 (S): 0.645 0.078 ----- -1.834 -2.608 ----- RESID 24 (R): 2.249 0.249 ----- -3.993 -3.169 ----- RESID 25 (I): -1.312 -0.437 ----- -2.709 -2.942 ----- RESID 26 (K): 1.911 -0.005 ----- -4.640 -4.277 ----- RESID 27 (F): 3.806 -0.557 ----- -0.193 -1.348 ----- RESID 28 (P): ----- -0.133 ----- -3.413 -2.089 ----- RESID 29 (L): 0.623 -0.180 ----- -1.778 -4.347 ----- RESID 30 (K): -1.969 -0.271 ----- -0.892 -2.225 ----- RESID 31 (S): 1.863 0.166 ----- -1.914 -4.288 ----- RESID 32 (P): ----- 0.321 ----- -2.998 -2.370 ----- RESID 33 (I): -2.579 0.189 ----- -2.865 -0.876 ----- RESID 34 (A): 0.758 0.377 ----- -2.692 -1.762 ----- RESID 35 (L): 0.716 0.534 ----- -1.944 -0.524 ----- RESID 36 (L): -0.315 0.122 ----- -3.035 -0.604 ----- RESID 37 (K): -3.645 0.031 ----- -2.029 -0.877 ----- RESID 38 (D): -0.496 0.068 ----- -1.753 -2.547 ----- RESID 39 (D): -2.203 -0.433 ----- -1.553 -3.520 ----- RESID 40 (G): -2.647 ----- ----- -3.323 ----- ----- RESID 41 (E): -8.026 -0.016 ----- -0.711 1.909 ----- RESID 42 (T): 5.632 -0.383 ----- -1.161 -3.894 ----- RESID 43 (E): -0.855 0.536 ----- -3.985 -1.549 ----- RESID 44 (Q): 3.931 -0.073 ----- -3.339 -2.769 ----- RESID 45 (T): 0.034 0.290 ----- -3.790 -2.825 ----- RESID 46 (F): -1.188 -0.153 ----- -3.206 -3.978 ----- RESID 47 (P): ----- -0.075 ----- -2.721 -1.982 ----- RESID 48 (F): 2.965 0.099 ----- -3.567 -5.657 ----- RESID 49 (T): -5.447 -0.559 ----- -1.621 -5.096 ----- RESID 50 (R): 0.008 -1.794 ----- -2.121 -1.804 ----- RESID 51 (E): 2.432 -0.018 ----- -1.253 -4.653 ----- RESID 52 (K): 0.511 -0.226 ----- -2.747 -1.069 ----- RESID 53 (W): -4.613 -0.861 ----- 0.029 -4.375 ----- RESID 54 (A): 7.114 -0.108 ----- -3.620 -4.557 ----- RESID 55 (L): 1.529 -0.930 ----- -0.215 -2.559 ----- RESID 56 (L): 1.825 -0.022 ----- -2.192 -2.837 ----- RESID 57 (D): -0.670 -0.224 ----- -4.301 -3.803 ----- RESID 58 (E): -1.834 -0.276 ----- -3.444 -2.530 ----- RESID 59 (E): 1.255 -0.414 ----- -2.111 -2.844 ----- RESID 60 (T): -0.635 -0.319 ----- -2.047 -3.476 ----- RESID 61 (L): -1.323 0.134 ----- -3.750 -1.766 ----- RESID 62 (K): -0.818 -0.127 ----- -3.049 -1.994 ----- RESID 63 (E): 2.222 -0.480 ----- -1.716 -1.887 ----- RESID 64 (G): -0.634 ----- ----- -2.258 ----- ----- RESID 65 (R): 0.523 0.005 ----- -2.182 -3.052 ----- RESID 66 (T): -0.918 -0.156 ----- -2.805 -1.502 ----- RESID 67 (T): 6.413 -0.278 ----- -1.044 -4.260 ----- RESID 68 (E): 4.601 -0.212 ----- -2.350 -4.031 ----- RESID 69 (E): 3.214 -0.223 ----- -2.002 -2.938 ----- RESID 70 (E): 1.875 -0.278 ----- -1.768 -3.447 ----- RESID 71 (G): -2.162 ----- ----- -2.171 ----- ----- RESID 72 (G): 1.873 ----- ----- -2.447 ----- ----- RESID 73 (T): 0.217 0.494 ----- -3.814 -1.407 ----- RESID 74 (Y): 1.066 0.021 ----- -0.039 -0.100 ----- RESID 75 (I): -0.815 0.346 ----- -3.831 -0.295 ----- RESID 76 (S): 3.298 0.262 ----- -3.551 -3.442 ----- RESID 77 (H): -0.050 0.356 ----- -3.590 -4.406 ----- RESID 78 (F): 1.922 0.438 ----- -2.920 -3.909 ----- RESID 79 (T): 5.320 -0.524 ----- -2.061 -4.477 ----- RESID 80 (V): 1.146 -0.184 ----- -1.043 -1.782 ----- RESID 81 (N): 5.171 0.007 ----- -4.141 -3.344 ----- RESID 82 (E): -1.869 -0.196 ----- -1.210 -4.234 ----- RESID 83 (P): ----- -0.245 ----- -1.625 -2.608 ----- RESID 84 (A): -6.078 0.348 ----- -3.284 -2.752 ----- RESID 85 (H): 0.855 -0.131 ----- -2.365 -3.745 ----- RESID 86 (K): -0.146 0.277 ----- -3.792 -2.459 ----- RESID 87 (E): -0.017 0.158 ----- -2.264 -3.599 ----- RESID 88 (F): 4.517 0.032 ----- -3.807 -0.562 ----- RESID 89 (E): -2.028 0.041 ----- -2.365 -1.347 ----- RESID 90 (A): -0.054 0.718 ----- -4.358 -0.764 ----- RESID 91 (G): -2.284 ----- ----- -2.291 ----- ----- RESID 92 (Y): -0.085 -0.510 ----- -4.177 -3.403 ----- RESID 93 (D): 0.358 -0.147 ----- -3.047 -2.468 ----- RESID 94 (E): -1.972 -0.111 ----- -2.580 -3.131 ----- RESID 95 (S): -0.950 0.103 ----- -2.776 -2.585 ----- RESID 96 (E): 2.014 -0.208 ----- -1.848 -3.245 ----- RESID 97 (P): ----- -0.192 ----- -0.959 -3.151 ----- RESID 98 (S): 4.153 0.125 ----- -2.455 -2.674 ----- RESID 99 (L): -1.540 0.310 ----- -2.439 -0.969 ----- RESID 100 (R): 0.179 0.594 ----- -3.042 -2.512 ----- RESID 101 (V): -0.022 0.049 ----- -1.575 -1.642 ----- RESID 102 (V): -0.021 0.103 ----- -2.376 -2.597 ----- RESID 103 (F): -2.476 0.613 ----- -3.309 -0.555 ----- RESID 104 (E): -1.650 0.090 ----- -1.822 -1.091 ----- RESID 105 (L): 1.779 -0.523 ----- -2.654 -2.828 ----- RESID 106 (T): 1.094 -0.295 ----- -2.127 -2.449 ----- RESID 107 (D): 1.793 -0.130 ----- -2.519 -3.274 ----- RESID 108 (G): -1.112 ----- ----- -1.781 ----- ----- RESID 109 (K): 1.085 -0.242 ----- -1.911 -0.948 ----- RESID 110 (W): -0.855 -0.676 ----- -2.302 -5.376 ----- RESID 111 (Y): -3.686 0.169 ----- -3.401 -0.678 ----- RESID 112 (V): -3.991 -0.300 ----- -4.427 -1.579 ----- RESID 113 (T): -0.657 -0.009 ----- -3.340 -3.801 ----- RESID 114 (D): -1.425 0.148 ----- -3.019 -3.710 ----- RESID 115 (C): 0.135 0.211 ----- -2.780 -2.970 ----- RESID 116 (Y): 2.959 0.016 ----- -2.873 -2.396 ----- RESID 117 (N): 1.949 -0.400 ----- -2.327 -2.491 ----- RESID 118 (D): 2.806 -0.649 ----- -1.645 -2.371 ----- RESID 119 (W): 3.713 -0.184 ----- 0.897 -2.117 ----- RESID 120 (Y): -0.536 0.128 ----- ----- -2.776 ----- RESID 121 (N): -2.831 -0.144 ----- -0.450 -3.259 ----- RESID 122 (F): -2.634 0.385 ----- -4.101 -2.023 ----- RESID 123 (D): -2.706 0.107 ----- -4.947 -3.222 ----- RESID 124 (L): 5.967 -0.528 ----- -0.009 -2.521 ----- RESID 125 (P): ----- -0.087 ----- -2.118 -2.939 ----- RESID 126 (I): 5.093 0.081 ----- -1.374 -1.484 ----- RESID 127 (N): -0.404 0.081 ----- -3.454 -3.138 ----- RESID 128 (E): -0.126 0.055 ----- -2.168 -2.033 ----- RESID 129 (L): 1.386 0.100 ----- -2.102 -3.217 ----- RESID 130 (E): 2.240 -0.176 ----- -1.209 -3.339 ----- RESID 131 (E): 1.042 -0.245 ----- -2.549 -3.577 ----- RESID 132 (T): 3.292 0.399 ----- -0.901 -3.185 ----- RESID 133 (I): 0.935 -0.183 ----- -2.338 -1.485 ----- RESID 134 (Q): -0.277 -0.149 ----- -2.268 -2.933 ----- RESID 135 (A): 2.132 -0.025 ----- -2.129 -2.785 ----- RESID 136 (V): 4.364 -0.227 ----- -2.131 -2.254 ----- RESID 137 (Q): 1.916 -0.356 ----- -1.710 -3.058 ----- RESID 138 (E): 0.258 0.009 ----- -2.507 -2.860 ----- RESID 139 (E): 2.794 0.062 ----- -2.466 -3.648 ----- RESID 140 (N): 1.561 -0.028 ----- -3.804 -3.794 ----- RESID 141 (K): 1.383 -0.326 ----- -2.475 -2.413 ----- RESID 142 (A): -2.140 -0.069 ----- -2.208 -2.944 ----- RESID 143 (F): -0.452 -0.125 ----- -2.930 -3.127 ----- RESID 144 (E): 0.795 -0.360 ----- -1.921 -2.059 ----- RESID 145 (E): -2.859 -0.198 ----- -2.693 -2.724 ----- RESID 146 (L): -0.743 -0.203 ----- -2.268 -2.353 ----- RESID 147 (H): -1.147 0.087 ----- -4.349 -4.815 ----- DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 140 Average Difference: -0.444 +/- 2.816 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 140 Average Difference: 0.117 +/- 0.340 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: 2.629 ppm Count: 145 Average Difference: 2.408 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 2.889 ppm Count: 140 Average Difference: 2.647 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 122.953 0.721 RESID 2 (A): HA 4.262 4.262 4.690 -0.428 RESID 2 (A): CA 49.905 49.905 51.955 -2.050 RESID 2 (A): CB 16.707 16.707 20.002 -3.295 RESID 3 (E): N 120.007 120.007 118.600 1.407 RESID 3 (E): HA 4.182 4.182 4.393 -0.211 RESID 3 (E): CA 53.993 53.993 56.279 -2.286 RESID 3 (E): CB 27.379 27.379 32.252 -4.873 RESID 4 (E): N 121.709 121.709 121.443 0.266 RESID 4 (E): HA 4.288 4.288 4.454 -0.166 RESID 4 (E): CA 53.126 53.126 55.558 -2.432 RESID 4 (E): CB 28.453 28.453 30.678 -2.225 RESID 5 (E): N 124.201 124.201 120.324 3.877 RESID 5 (E): HA 4.069 4.069 4.396 -0.327 RESID 5 (E): CA 54.491 54.491 56.587 -2.096 RESID 5 (E): CB 30.450 30.450 30.908 -0.458 RESID 6 (D): N 127.838 127.838 120.382 7.456 RESID 6 (D): HA 4.667 4.667 4.926 -0.259 RESID 6 (D): CA 51.768 51.768 52.216 -0.448 RESID 6 (D): CB 40.407 40.407 42.328 -1.921 RESID 7 (F): N 129.423 129.423 123.134 6.289 RESID 7 (F): HA 3.372 3.372 4.079 -0.707 RESID 7 (F): CA 60.165 60.165 60.042 0.123 RESID 7 (F): CB 36.506 36.506 38.563 -2.057 RESID 8 (K): N 117.736 117.736 119.086 -1.350 RESID 8 (K): HA 3.485 3.485 3.978 -0.493 RESID 8 (K): CA 57.322 57.322 59.113 -1.791 RESID 8 (K): CB 28.874 28.874 32.717 -3.843 RESID 9 (T): N 117.018 117.018 117.630 -0.612 RESID 9 (T): HA 3.747 3.747 4.203 -0.456 RESID 9 (T): CA 63.682 63.682 66.637 -2.955 RESID 9 (T): CB 65.715 65.715 68.707 -2.992 RESID 10 (F): N 123.333 123.333 121.363 1.970 RESID 10 (F): HA 4.082 4.082 4.412 -0.330 RESID 10 (F): CA 57.766 57.766 60.462 -2.696 RESID 10 (F): CB 34.910 34.910 37.902 -2.992 RESID 11 (L): N 121.781 121.781 121.126 0.655 RESID 11 (L): HA 2.811 2.811 3.304 -0.493 RESID 11 (L): CA 54.264 54.264 57.742 -3.478 RESID 11 (L): CB 38.576 38.576 41.455 -2.879 RESID 12 (Q): N 117.748 117.748 116.786 0.962 RESID 12 (Q): HA 3.703 3.703 3.866 -0.163 RESID 12 (Q): CA 55.871 55.871 58.684 -2.813 RESID 12 (Q): CB 25.433 25.433 28.631 -3.198 RESID 13 (K): N 120.826 120.826 116.942 3.884 RESID 13 (K): HA 3.479 3.479 3.937 -0.458 RESID 13 (K): CA 56.725 56.725 58.650 -1.925 RESID 13 (K): CB 29.277 29.277 32.257 -2.980 RESID 14 (F): N 120.031 120.031 118.818 1.213 RESID 14 (F): HA 3.951 3.951 4.636 -0.685 RESID 14 (F): CA 59.834 59.834 59.881 -0.047 RESID 14 (F): CB 38.029 38.029 39.436 -1.407 RESID 15 (T): N 102.008 102.008 106.796 -4.788 RESID 15 (T): HA 4.125 4.125 4.833 -0.708 RESID 15 (T): CA 59.674 59.674 61.226 -1.552 RESID 15 (T): CB 67.186 67.186 69.494 -2.308 RESID 16 (S): N 111.888 111.888 116.569 -4.681 RESID 16 (S): HA 4.149 4.149 4.758 -0.609 RESID 16 (S): CA 55.591 55.591 57.999 -2.408 RESID 16 (S): CB 62.059 62.059 64.250 -2.191 RESID 17 (S): N 115.534 115.534 116.803 -1.269 RESID 17 (S): HA 4.593 4.593 4.800 -0.207 RESID 17 (S): CA 53.397 53.397 57.791 -4.394 RESID 17 (S): CB 61.210 61.210 63.582 -2.372 RESID 18 (A): N 133.743 133.743 133.044 0.699 RESID 18 (A): HA 3.910 3.910 4.280 -0.370 RESID 18 (A): CA 52.774 52.774 55.623 -2.849 RESID 18 (A): CB 17.629 17.629 19.121 -1.492 RESID 19 (S): N 111.663 111.663 114.561 -2.898 RESID 19 (S): HA 4.226 4.226 4.477 -0.251 RESID 19 (S): CA 58.790 58.790 62.431 -3.641 RESID 19 (S): CB 59.603 59.603 63.336 -3.733 RESID 20 (F): N 124.209 124.209 123.158 1.051 RESID 20 (F): HA 4.178 4.178 4.321 -0.143 RESID 20 (F): CA 58.727 58.727 61.327 -2.600 RESID 20 (F): CB 36.641 36.641 39.468 -2.826 RESID 21 (Q): N 122.127 122.127 118.826 3.301 RESID 21 (Q): HA 3.329 3.329 4.258 -0.929 RESID 21 (Q): CA 57.559 57.559 59.059 -1.500 RESID 21 (Q): CB 24.851 24.851 27.792 -2.941 RESID 22 (Y): N 113.029 113.029 122.220 -9.191 RESID 22 (Y): HA 4.001 4.001 3.839 0.162 RESID 22 (Y): CA 59.862 59.862 61.007 -1.145 RESID 22 (Y): CB 36.171 36.171 38.120 -1.949 RESID 23 (S): N 113.015 113.015 112.898 0.117 RESID 23 (S): HA 4.448 4.448 4.438 0.010 RESID 23 (S): CA 57.971 57.971 60.425 -2.454 RESID 23 (S): CB 60.566 60.566 62.437 -1.871 RESID 24 (R): N 121.083 121.083 120.531 0.552 RESID 24 (R): HA 4.618 4.618 4.445 0.173 RESID 24 (R): CA 50.270 50.270 55.513 -5.242 RESID 24 (R): CB 27.106 27.106 31.229 -4.123 RESID 25 (I): N 118.505 118.505 120.652 -2.147 RESID 25 (I): HA 4.285 4.285 4.599 -0.314 RESID 25 (I): CA 57.702 57.702 60.576 -2.874 RESID 25 (I): CB 37.212 37.212 39.759 -2.547 RESID 26 (K): N 128.193 128.193 129.171 -0.978 RESID 26 (K): HA 4.215 4.215 4.285 -0.070 RESID 26 (K): CA 51.924 51.924 55.406 -3.482 RESID 26 (K): CB 28.959 28.959 30.554 -1.595 RESID 27 (F): N 120.181 120.181 121.115 -0.934 RESID 27 (F): HA 4.418 4.418 4.827 -0.409 RESID 27 (F): CA 54.199 54.199 54.871 -0.672 RESID 27 (F): CB 37.893 37.893 38.130 -0.237 RESID 28 (P): HA 4.837 4.837 5.002 -0.165 RESID 28 (P): CA 59.214 59.214 62.831 -3.617 RESID 28 (P): CB 31.351 31.351 33.308 -1.957 RESID 29 (L): N 119.900 119.900 120.205 -0.305 RESID 29 (L): HA 4.161 4.161 4.775 -0.614 RESID 29 (L): CA 52.321 52.321 53.070 -0.749 RESID 29 (L): CB 38.895 38.895 43.571 -4.676 RESID 30 (K): N 118.355 118.355 118.861 -0.506 RESID 30 (K): HA 3.898 3.898 4.323 -0.425 RESID 30 (K): CA 57.617 57.617 56.436 1.181 RESID 30 (K): CB 30.548 30.548 33.793 -3.245 RESID 31 (S): N 115.800 115.800 117.195 -1.395 RESID 31 (S): HA 4.955 4.955 4.600 0.355 RESID 31 (S): CA 53.576 53.576 56.398 -2.822 RESID 31 (S): CB 58.994 58.994 63.235 -4.241 RESID 32 (P): HA 4.838 4.838 3.843 0.995 RESID 32 (P): CA 59.702 59.702 62.236 -2.534 RESID 32 (P): CB 30.240 30.240 32.451 -2.211 RESID 33 (I): N 121.187 121.187 121.189 -0.002 RESID 33 (I): HA 4.159 4.159 4.397 -0.238 RESID 33 (I): CA 59.546 59.546 60.844 -1.298 RESID 33 (I): CB 37.204 37.204 37.122 0.082 RESID 34 (A): N 131.192 131.192 130.715 0.477 RESID 34 (A): HA 5.175 5.175 4.946 0.229 RESID 34 (A): CA 48.478 48.478 51.209 -2.732 RESID 34 (A): CB 18.696 18.696 19.949 -1.253 RESID 35 (L): N 121.586 121.586 122.753 -1.167 RESID 35 (L): HA 4.931 4.931 4.434 0.497 RESID 35 (L): CA 50.371 50.371 52.730 -2.359 RESID 35 (L): CB 43.103 43.103 45.070 -1.967 RESID 36 (L): N 121.259 121.259 118.113 3.146 RESID 36 (L): HA 4.667 4.667 4.690 -0.023 RESID 36 (L): CA 51.624 51.624 53.266 -1.642 RESID 36 (L): CB 41.877 41.877 44.048 -2.171 RESID 37 (K): N 119.341 119.341 122.413 -3.072 RESID 37 (K): HA 4.308 4.308 4.319 -0.011 RESID 37 (K): CA 54.143 54.143 56.529 -2.386 RESID 37 (K): CB 31.174 31.174 32.284 -1.110 RESID 38 (D): N 119.720 119.720 118.236 1.484 RESID 38 (D): HA 4.298 4.298 4.317 -0.019 RESID 38 (D): CA 53.519 53.519 55.431 -1.912 RESID 38 (D): CB 37.584 37.584 40.034 -2.450 RESID 39 (D): N 116.408 116.408 119.319 -2.911 RESID 39 (D): HA 4.361 4.361 4.875 -0.514 RESID 39 (D): CA 51.506 51.506 53.128 -1.622 RESID 39 (D): CB 37.297 37.297 41.011 -3.714 RESID 40 (G): N 108.598 108.598 111.633 -3.035 RESID 40 (G): CA 43.584 43.584 46.506 -2.922 RESID 41 (E): N 117.861 117.861 124.831 -6.970 RESID 41 (E): HA 4.450 4.450 4.429 0.021 RESID 41 (E): CA 54.511 54.511 55.830 -1.319 RESID 41 (E): CB 30.945 30.945 28.283 2.662 RESID 42 (T): N 119.928 119.928 115.665 4.263 RESID 42 (T): HA 4.194 4.194 4.273 -0.079 RESID 42 (T): CA 60.176 60.176 62.632 -2.456 RESID 42 (T): CB 66.163 66.163 69.416 -3.253 RESID 43 (E): N 125.102 125.102 126.051 -0.949 RESID 43 (E): HA 4.893 4.893 4.235 0.658 RESID 43 (E): CA 53.090 53.090 56.785 -3.695 RESID 43 (E): CB 29.061 29.061 30.223 -1.162 RESID 44 (Q): N 124.959 124.959 120.606 4.353 RESID 44 (Q): HA 4.462 4.462 4.538 -0.076 RESID 44 (Q): CA 52.126 52.126 55.513 -3.387 RESID 44 (Q): CB 29.176 29.176 32.572 -3.396 RESID 45 (T): N 113.767 113.767 113.314 0.453 RESID 45 (T): HA 5.634 5.634 5.252 0.382 RESID 45 (T): CA 56.385 56.385 60.115 -3.730 RESID 45 (T): CB 68.822 68.822 71.444 -2.622 RESID 46 (F): N 120.057 120.057 120.555 -0.498 RESID 46 (F): HA 4.805 4.805 5.013 -0.208 RESID 46 (F): CA 51.951 51.951 55.598 -3.647 RESID 46 (F): CB 38.493 38.493 42.992 -4.499 RESID 47 (P): HA 4.373 4.373 4.076 0.297 RESID 47 (P): CA 60.066 60.066 62.636 -2.570 RESID 47 (P): CB 29.969 29.969 32.114 -2.146 RESID 48 (F): N 129.118 129.118 115.963 13.155 RESID 48 (F): HA 4.716 4.716 5.013 -0.297 RESID 48 (F): CA 53.642 53.642 54.564 -0.922 RESID 48 (F): CB 34.495 34.495 38.900 -4.405 RESID 49 (T): N 113.109 113.109 112.892 0.217 RESID 49 (T): HA 4.297 4.297 4.704 -0.407 RESID 49 (T): CA 58.197 58.197 59.270 -1.073 RESID 49 (T): CB 66.854 66.854 71.425 -4.571 RESID 50 (R): N 119.044 119.044 119.241 -0.197 RESID 50 (R): HA 2.456 2.456 4.158 -1.702 RESID 50 (R): CA 56.521 56.521 58.813 -2.292 RESID 50 (R): CB 28.315 28.315 29.876 -1.561 RESID 51 (E): N 120.630 120.630 119.765 0.865 RESID 51 (E): HA 4.196 4.196 4.238 -0.042 RESID 51 (E): CA 54.701 54.701 57.323 -2.622 RESID 51 (E): CB 24.324 24.324 28.702 -4.378 RESID 52 (K): N 115.141 115.141 114.517 0.624 RESID 52 (K): HA 4.292 4.292 4.429 -0.137 RESID 52 (K): CA 53.187 53.187 56.111 -2.924 RESID 52 (K): CB 31.194 31.194 32.074 -0.880 RESID 53 (W): N 117.588 117.588 123.138 -5.550 RESID 53 (W): HA 4.282 4.282 4.643 -0.361 RESID 53 (W): CA 56.561 56.561 58.173 -1.612 RESID 53 (W): CB 28.574 28.574 30.547 -1.973 RESID 54 (A): N 131.231 131.231 126.874 4.357 RESID 54 (A): HA 4.222 4.222 4.293 -0.071 RESID 54 (A): CA 47.138 47.138 50.085 -2.947 RESID 54 (A): CB 16.566 16.566 21.534 -4.968 RESID 55 (L): N 122.229 122.229 122.249 -0.020 RESID 55 (L): HA 3.636 3.636 4.078 -0.442 RESID 55 (L): CA 52.591 52.591 54.079 -1.488 RESID 55 (L): CB 38.885 38.885 41.510 -2.625 RESID 56 (L): N 124.239 124.239 124.262 -0.023 RESID 56 (L): HA 4.376 4.376 4.230 0.146 RESID 56 (L): CA 51.116 51.116 53.388 -2.272 RESID 56 (L): CB 42.152 42.152 43.076 -0.924 RESID 57 (D): N 118.843 118.843 121.736 -2.893 RESID 57 (D): HA 4.780 4.780 4.969 -0.189 RESID 57 (D): CA 48.825 48.825 53.366 -4.541 RESID 57 (D): CB 40.656 40.656 43.424 -2.768 RESID 58 (E): N 118.066 118.066 120.576 -2.510 RESID 58 (E): HA 3.732 3.732 3.948 -0.216 RESID 58 (E): CA 56.148 56.148 59.485 -3.337 RESID 58 (E): CB 27.179 27.179 29.834 -2.655 RESID 59 (E): N 116.745 116.745 115.142 1.603 RESID 59 (E): HA 3.867 3.867 4.283 -0.416 RESID 59 (E): CA 55.484 55.484 57.357 -1.873 RESID 59 (E): CB 26.612 26.612 29.337 -2.725 RESID 60 (T): N 116.240 116.240 117.180 -0.940 RESID 60 (T): HA 3.840 3.840 4.098 -0.258 RESID 60 (T): CA 63.401 63.401 66.014 -2.613 RESID 60 (T): CB 65.583 65.583 69.102 -3.519 RESID 61 (L): N 119.699 119.699 120.468 -0.769 RESID 61 (L): HA 3.711 3.711 3.603 0.108 RESID 61 (L): CA 50.367 50.367 54.034 -3.667 RESID 61 (L): CB 37.650 37.650 40.484 -2.834 RESID 62 (K): N 119.750 119.750 121.000 -1.250 RESID 62 (K): HA 4.357 4.357 4.619 -0.262 RESID 62 (K): CA 52.658 52.658 55.115 -2.457 RESID 62 (K): CB 32.102 32.102 35.212 -3.110 RESID 63 (E): N 123.316 123.316 120.461 2.855 RESID 63 (E): HA 4.298 4.298 5.071 -0.773 RESID 63 (E): CA 53.975 53.975 55.581 -1.606 RESID 63 (E): CB 28.396 28.396 30.738 -2.342 RESID 64 (G): N 111.768 111.768 111.468 0.300 RESID 64 (G): CA 43.464 43.464 45.329 -1.865 RESID 65 (R): N 119.868 119.868 119.777 0.091 RESID 65 (R): HA 5.097 5.097 4.707 0.390 RESID 65 (R): CA 52.906 52.906 55.995 -3.089 RESID 65 (R): CB 30.411 30.411 31.594 -1.183 RESID 66 (T): N 119.750 119.750 119.849 -0.099 RESID 66 (T): HA 4.633 4.633 4.630 0.003 RESID 66 (T): CA 58.475 58.475 61.260 -2.785 RESID 66 (T): CB 68.567 68.567 70.828 -2.261 RESID 67 (T): N 120.448 120.448 119.196 1.252 RESID 67 (T): HA 4.693 4.693 4.782 -0.089 RESID 67 (T): CA 59.214 59.214 61.399 -2.185 RESID 67 (T): CB 67.414 67.414 70.057 -2.643 RESID 68 (E): N 125.400 125.400 126.041 -0.641 RESID 68 (E): HA 4.387 4.387 4.268 0.119 RESID 68 (E): CA 52.859 52.859 56.686 -3.827 RESID 68 (E): CB 28.036 28.036 30.607 -2.571 RESID 69 (E): N 123.427 123.427 121.276 2.151 RESID 69 (E): HA 4.000 4.000 4.153 -0.153 RESID 69 (E): CA 56.050 56.050 58.077 -2.027 RESID 69 (E): CB 27.102 27.102 29.716 -2.614 RESID 70 (E): N 117.356 117.356 116.344 1.012 RESID 70 (E): HA 4.162 4.162 4.405 -0.243 RESID 70 (E): CA 54.531 54.531 56.005 -1.474 RESID 70 (E): CB 26.435 26.435 30.355 -3.920 RESID 71 (G): N 107.407 107.407 109.853 -2.446 RESID 71 (G): CA 42.704 42.704 44.835 -2.131 RESID 72 (G): N 109.557 109.557 109.955 -0.398 RESID 72 (G): CA 42.340 42.340 45.693 -3.353 RESID 73 (T): N 118.184 118.184 119.445 -1.261 RESID 73 (T): HA 4.857 4.857 5.132 -0.275 RESID 73 (T): CA 59.730 59.730 61.906 -2.176 RESID 73 (T): CB 67.574 67.574 69.488 -1.914 RESID 74 (Y): N 131.149 131.149 129.512 1.637 RESID 74 (Y): HA 4.168 4.168 4.149 0.019 RESID 74 (Y): CA 55.312 55.312 55.889 -0.577 RESID 74 (Y): CB 37.758 37.758 38.143 -0.385 RESID 75 (I): N 129.048 129.048 129.897 -0.849 RESID 75 (I): HA 4.448 4.448 4.096 0.351 RESID 75 (I): CA 57.779 57.779 61.828 -4.049 RESID 75 (I): CB 38.479 38.479 38.617 -0.138 RESID 76 (S): N 121.904 121.904 119.360 2.544 RESID 76 (S): HA 5.030 5.030 4.853 0.177 RESID 76 (S): CA 53.413 53.413 57.215 -3.803 RESID 76 (S): CB 61.927 61.927 65.004 -3.078 RESID 77 (H): N 118.440 118.440 116.807 1.633 RESID 77 (H): HA 5.014 5.014 5.026 -0.012 RESID 77 (H): CA 50.688 50.688 54.083 -3.395 RESID 77 (H): CB 27.929 27.929 31.991 -4.062 RESID 78 (F): N 120.652 120.652 118.655 1.997 RESID 78 (F): HA 5.173 5.173 4.913 0.260 RESID 78 (F): CA 56.232 56.232 58.162 -1.930 RESID 78 (F): CB 35.559 35.559 39.969 -4.410 RESID 79 (T): N 117.865 117.865 113.549 4.316 RESID 79 (T): HA 3.776 3.776 4.219 -0.443 RESID 79 (T): CA 59.561 59.561 61.815 -2.254 RESID 79 (T): CB 64.685 64.685 69.251 -4.566 RESID 80 (V): N 121.160 121.160 121.071 0.089 RESID 80 (V): HA 4.068 4.068 4.356 -0.288 RESID 80 (V): CA 59.899 59.899 60.547 -0.648 RESID 80 (V): CB 32.895 32.895 35.088 -2.193 RESID 81 (N): N 128.181 128.181 124.810 3.371 RESID 81 (N): HA 4.875 4.875 4.833 0.042 RESID 81 (N): CA 49.074 49.074 53.142 -4.067 RESID 81 (N): CB 36.209 36.209 39.028 -2.819 RESID 82 (E): N 121.769 121.769 123.052 -1.283 RESID 82 (E): HA 4.781 4.781 4.810 -0.029 RESID 82 (E): CA 51.861 51.861 53.289 -1.428 RESID 82 (E): CB 27.038 27.038 31.410 -4.372 RESID 83 (P): HA 4.209 4.209 4.271 -0.062 RESID 83 (P): CA 63.451 63.451 64.481 -1.030 RESID 83 (P): CB 29.466 29.466 32.062 -2.596 RESID 84 (A): N 113.294 113.294 117.633 -4.339 RESID 84 (A): HA 4.676 4.676 4.278 0.398 RESID 84 (A): CA 47.925 47.925 51.591 -3.666 RESID 84 (A): CB 17.610 17.610 20.185 -2.575 RESID 85 (H): N 119.622 119.622 119.526 0.096 RESID 85 (H): HA 5.579 5.579 5.046 0.533 RESID 85 (H): CA 52.829 52.829 56.047 -3.217 RESID 85 (H): CB 28.755 28.755 30.583 -1.828 RESID 86 (K): N 124.978 124.978 125.784 -0.806 RESID 86 (K): HA 5.010 5.010 4.736 0.274 RESID 86 (K): CA 51.323 51.323 54.972 -3.649 RESID 86 (K): CB 34.290 34.290 36.993 -2.703 RESID 87 (E): N 119.737 119.737 119.988 -0.251 RESID 87 (E): HA 5.601 5.601 5.673 -0.072 RESID 87 (E): CA 52.704 52.704 54.338 -1.634 RESID 87 (E): CB 29.281 29.281 33.694 -4.413 RESID 88 (F): N 125.272 125.272 122.351 2.921 RESID 88 (F): HA 4.715 4.715 4.878 -0.163 RESID 88 (F): CA 53.663 53.663 57.319 -3.656 RESID 88 (F): CB 41.463 41.463 42.358 -0.894 RESID 89 (E): N 125.171 125.171 123.641 1.530 RESID 89 (E): HA 5.310 5.310 5.475 -0.165 RESID 89 (E): CA 51.795 51.795 54.565 -2.770 RESID 89 (E): CB 32.550 32.550 34.839 -2.289 RESID 90 (A): N 123.704 123.704 124.856 -1.152 RESID 90 (A): HA 5.367 5.367 4.919 0.448 RESID 90 (A): CA 46.881 46.881 50.040 -3.159 RESID 90 (A): CB 21.262 21.262 22.476 -1.214 RESID 91 (G): N 106.808 106.808 106.635 0.173 RESID 91 (G): CA 43.188 43.188 45.810 -2.622 RESID 92 (Y): N 118.939 118.939 118.798 0.141 RESID 92 (Y): HA 4.733 4.733 5.360 -0.627 RESID 92 (Y): CA 54.409 54.409 57.912 -3.503 RESID 92 (Y): CB 36.373 36.373 40.167 -3.794 RESID 93 (D): N 121.558 121.558 120.782 0.776 RESID 93 (D): HA 4.314 4.314 4.470 -0.155 RESID 93 (D): CA 52.738 52.738 54.684 -1.946 RESID 93 (D): CB 39.069 39.069 41.930 -2.861 RESID 94 (E): N 119.338 119.338 118.646 0.692 RESID 94 (E): HA 3.931 3.931 4.082 -0.151 RESID 94 (E): CA 55.269 55.269 57.905 -2.636 RESID 94 (E): CB 25.439 25.439 29.296 -3.857 RESID 95 (S): N 113.672 113.672 114.004 -0.332 RESID 95 (S): HA 4.725 4.725 4.649 0.076 RESID 95 (S): CA 54.583 54.583 57.456 -2.873 RESID 95 (S): CB 62.698 62.698 65.032 -2.334 RESID 96 (E): N 122.863 122.863 120.905 1.958 RESID 96 (E): HA 4.432 4.432 4.669 -0.237 RESID 96 (E): CA 52.332 52.332 54.071 -1.739 RESID 96 (E): CB 26.104 26.104 30.037 -3.933 RESID 97 (P): HA 4.389 4.389 4.470 -0.081 RESID 97 (P): CA 61.454 61.454 62.994 -1.540 RESID 97 (P): CB 29.668 29.668 32.605 -2.937 RESID 98 (S): N 118.366 118.366 113.133 5.233 RESID 98 (S): HA 4.615 4.615 4.707 -0.092 RESID 98 (S): CA 57.502 57.502 58.637 -1.135 RESID 98 (S): CB 61.792 61.792 65.635 -3.843 RESID 99 (L): N 121.485 121.485 121.729 -0.244 RESID 99 (L): HA 5.180 5.180 5.026 0.154 RESID 99 (L): CA 51.593 51.593 54.459 -2.866 RESID 99 (L): CB 43.908 43.908 45.152 -1.244 RESID 100 (R): N 125.811 125.811 126.676 -0.865 RESID 100 (R): HA 5.758 5.758 5.280 0.478 RESID 100 (R): CA 52.224 52.224 55.348 -3.124 RESID 100 (R): CB 31.740 31.740 34.473 -2.733 RESID 101 (V): N 124.952 124.952 127.107 -2.155 RESID 101 (V): HA 4.517 4.517 4.731 -0.214 RESID 101 (V): CA 59.407 59.407 60.976 -1.569 RESID 101 (V): CB 33.087 33.087 34.118 -1.031 RESID 102 (V): N 126.668 126.668 127.399 -0.731 RESID 102 (V): HA 4.526 4.526 4.134 0.392 RESID 102 (V): CA 59.611 59.611 62.608 -2.997 RESID 102 (V): CB 30.749 30.749 32.054 -1.305 RESID 103 (F): N 124.322 124.322 127.557 -3.235 RESID 103 (F): HA 5.837 5.837 5.113 0.724 RESID 103 (F): CA 52.830 52.830 56.655 -3.825 RESID 103 (F): CB 40.252 40.252 41.268 -1.016 RESID 104 (E): N 120.891 120.891 122.660 -1.769 RESID 104 (E): HA 5.198 5.198 4.920 0.278 RESID 104 (E): CA 52.919 52.919 54.858 -1.939 RESID 104 (E): CB 32.665 32.665 32.884 -0.219 RESID 105 (L): N 127.838 127.838 124.615 3.223 RESID 105 (L): HA 3.930 3.930 4.769 -0.839 RESID 105 (L): CA 50.966 50.966 53.620 -2.654 RESID 105 (L): CB 39.839 39.839 43.956 -4.117 RESID 106 (T): N 123.343 123.343 120.940 2.403 RESID 106 (T): HA 4.314 4.314 4.622 -0.308 RESID 106 (T): CA 59.122 59.122 61.268 -2.146 RESID 106 (T): CB 68.330 68.330 70.872 -2.542 RESID 107 (D): N 128.035 128.035 125.883 2.152 RESID 107 (D): HA 4.167 4.167 4.302 -0.135 RESID 107 (D): CA 52.595 52.595 55.410 -2.815 RESID 107 (D): CB 37.152 37.152 40.198 -3.046 RESID 108 (G): N 101.908 101.908 101.046 0.862 RESID 108 (G): CA 43.613 43.613 45.186 -1.573 RESID 109 (K): N 120.810 120.810 120.178 0.632 RESID 109 (K): HA 4.453 4.453 4.758 -0.305 RESID 109 (K): CA 51.965 51.965 54.438 -2.474 RESID 109 (K): CB 34.435 34.435 34.936 -0.501 RESID 110 (W): N 120.865 120.865 124.509 -3.644 RESID 110 (W): HA 4.270 4.270 5.227 -0.957 RESID 110 (W): CA 54.864 54.864 57.116 -2.252 RESID 110 (W): CB 25.142 25.142 31.104 -5.962 RESID 111 (Y): N 114.452 114.452 115.986 -1.534 RESID 111 (Y): HA 5.183 5.183 5.371 -0.188 RESID 111 (Y): CA 53.665 53.665 55.881 -2.216 RESID 111 (Y): CB 40.644 40.644 40.383 0.261 RESID 112 (V): N 120.454 120.454 124.694 -4.240 RESID 112 (V): HA 4.283 4.283 4.536 -0.253 RESID 112 (V): CA 57.745 57.745 62.847 -5.102 RESID 112 (V): CB 30.303 30.303 31.872 -1.569 RESID 113 (T): N 114.151 114.151 116.909 -2.758 RESID 113 (T): HA 4.544 4.544 4.572 -0.028 RESID 113 (T): CA 57.806 57.806 61.375 -3.569 RESID 113 (T): CB 66.437 66.437 70.053 -3.616 RESID 114 (D): N 119.295 119.295 119.402 -0.107 RESID 114 (D): HA 5.159 5.159 4.930 0.229 RESID 114 (D): CA 51.066 51.066 53.990 -2.924 RESID 114 (D): CB 41.002 41.002 43.551 -2.549 RESID 115 (C): N 121.495 121.495 123.674 -2.179 RESID 115 (C): HA 5.385 5.385 5.377 0.008 RESID 115 (C): CA 54.221 54.221 57.191 -2.970 RESID 115 (C): CB 28.511 28.511 30.611 -2.100 RESID 116 (Y): N 127.613 127.613 128.142 -0.529 RESID 116 (Y): HA 4.899 4.899 4.948 -0.049 RESID 116 (Y): CA 55.090 55.090 57.568 -2.478 RESID 116 (Y): CB 39.100 39.100 41.910 -2.810 RESID 117 (N): N 126.273 126.273 125.059 1.214 RESID 117 (N): HA 4.670 4.670 4.861 -0.191 RESID 117 (N): CA 49.626 49.626 51.969 -2.343 RESID 117 (N): CB 39.486 39.486 41.504 -2.018 RESID 118 (D): N 124.842 124.842 124.982 -0.140 RESID 118 (D): HA 4.060 4.060 4.279 -0.219 RESID 118 (D): CA 53.561 53.561 55.245 -1.684 RESID 118 (D): CB 38.607 38.607 40.652 -2.045 RESID 119 (W): N 121.403 121.403 117.563 3.840 RESID 119 (W): HA 4.004 4.004 4.103 -0.099 RESID 119 (W): CA 58.514 58.514 57.681 0.834 RESID 119 (W): CB 27.109 27.109 29.002 -1.893 RESID 120 (Y): N 115.842 115.842 116.890 -1.048 RESID 120 (Y): HA 4.808 4.808 4.705 0.103 RESID 120 (Y): CB 34.971 34.971 36.987 -2.016 RESID 121 (N): N 115.229 115.229 118.318 -3.089 RESID 121 (N): HA 4.825 4.825 5.007 -0.182 RESID 121 (N): CA 50.580 50.580 50.946 -0.366 RESID 121 (N): CB 37.735 37.735 40.756 -3.021 RESID 122 (F): N 116.514 116.514 119.232 -2.718 RESID 122 (F): HA 4.692 4.692 4.357 0.335 RESID 122 (F): CA 56.903 56.903 60.934 -4.031 RESID 122 (F): CB 37.008 37.008 39.396 -2.388 RESID 123 (D): N 116.397 116.397 118.376 -1.979 RESID 123 (D): HA 4.629 4.629 4.569 0.060 RESID 123 (D): CA 51.135 51.135 55.761 -4.626 RESID 123 (D): CB 38.284 38.284 41.162 -2.878 RESID 124 (L): N 127.948 127.948 122.216 5.732 RESID 124 (L): HA 4.380 4.380 4.893 -0.513 RESID 124 (L): CA 50.866 50.866 50.783 0.083 RESID 124 (L): CB 40.630 40.630 42.049 -1.419 RESID 125 (P): HA 4.526 4.526 4.518 0.008 RESID 125 (P): CA 59.738 59.738 61.969 -2.231 RESID 125 (P): CB 29.914 29.914 32.796 -2.882 RESID 126 (I): N 124.581 124.581 120.570 4.011 RESID 126 (I): HA 3.522 3.522 3.533 -0.011 RESID 126 (I): CA 62.994 62.994 64.410 -1.416 RESID 126 (I): CB 35.641 35.641 37.333 -1.692 RESID 127 (N): N 115.351 115.351 115.687 -0.336 RESID 127 (N): HA 4.510 4.510 4.581 -0.071 RESID 127 (N): CA 52.066 52.066 54.860 -2.794 RESID 127 (N): CB 34.765 34.765 37.818 -3.053 RESID 128 (E): N 117.871 117.871 117.867 0.004 RESID 128 (E): HA 4.580 4.580 4.619 -0.039 RESID 128 (E): CA 53.200 53.200 55.127 -1.927 RESID 128 (E): CB 27.574 27.574 30.176 -2.602 RESID 129 (L): N 125.598 125.598 122.736 2.862 RESID 129 (L): HA 3.929 3.929 3.957 -0.028 RESID 129 (L): CA 56.888 56.888 58.734 -1.846 RESID 129 (L): CB 38.579 38.579 41.940 -3.361 RESID 130 (E): N 118.323 118.323 118.115 0.208 RESID 130 (E): HA 3.805 3.805 3.896 -0.091 RESID 130 (E): CA 57.956 57.956 59.726 -1.770 RESID 130 (E): CB 25.754 25.754 29.015 -3.261 RESID 131 (E): N 119.505 119.505 118.280 1.225 RESID 131 (E): HA 4.003 4.003 4.112 -0.109 RESID 131 (E): CA 56.386 56.386 59.639 -3.253 RESID 131 (E): CB 26.260 26.260 29.191 -2.931 RESID 132 (T): N 120.951 120.951 117.202 3.749 RESID 132 (T): HA 4.446 4.446 3.991 0.455 RESID 132 (T): CA 65.573 65.573 66.810 -1.237 RESID 132 (T): CB 65.206 65.206 68.419 -3.213 RESID 133 (I): N 122.408 122.408 121.934 0.474 RESID 133 (I): HA 3.497 3.497 3.685 -0.188 RESID 133 (I): CA 62.995 62.995 65.215 -2.220 RESID 133 (I): CB 35.865 35.865 37.489 -1.624 RESID 134 (Q): N 117.338 117.338 117.746 -0.408 RESID 134 (Q): HA 3.833 3.833 3.873 -0.040 RESID 134 (Q): CA 56.392 56.392 58.690 -2.298 RESID 134 (Q): CB 25.301 25.301 28.233 -2.932 RESID 135 (A): N 124.525 124.525 122.381 2.144 RESID 135 (A): HA 4.047 4.047 3.923 0.124 RESID 135 (A): CA 52.691 52.691 55.013 -2.322 RESID 135 (A): CB 15.340 15.340 18.082 -2.742 RESID 136 (V): N 122.904 122.904 116.449 6.455 RESID 136 (V): HA 2.608 2.608 3.026 -0.418 RESID 136 (V): CA 63.846 63.846 66.036 -2.190 RESID 136 (V): CB 28.638 28.638 30.260 -1.622 RESID 137 (Q): N 118.061 118.061 117.746 0.315 RESID 137 (Q): HA 3.927 3.927 4.101 -0.174 RESID 137 (Q): CA 55.968 55.968 58.245 -2.277 RESID 137 (Q): CB 24.495 24.495 28.111 -3.616 RESID 138 (E): N 120.790 120.790 120.606 0.184 RESID 138 (E): HA 4.045 4.045 4.013 0.032 RESID 138 (E): CA 56.867 56.867 59.606 -2.739 RESID 138 (E): CB 26.541 26.541 29.183 -2.643 RESID 139 (E): N 121.226 121.226 118.429 2.797 RESID 139 (E): HA 4.182 4.182 4.154 0.028 RESID 139 (E): CA 56.721 56.721 58.301 -1.580 RESID 139 (E): CB 25.841 25.841 29.135 -3.294 RESID 140 (N): N 120.529 120.529 118.949 1.580 RESID 140 (N): HA 4.458 4.458 4.407 0.051 RESID 140 (N): CA 52.297 52.297 56.486 -4.189 RESID 140 (N): CB 34.807 34.807 38.568 -3.761 RESID 141 (K): N 121.169 121.169 119.984 1.185 RESID 141 (K): HA 4.064 4.064 4.155 -0.091 RESID 141 (K): CA 56.993 56.993 59.726 -2.733 RESID 141 (K): CB 29.629 29.629 32.378 -2.749 RESID 142 (A): N 120.854 120.854 119.087 1.767 RESID 142 (A): HA 4.168 4.168 4.255 -0.087 RESID 142 (A): CA 52.204 52.204 54.141 -1.937 RESID 142 (A): CB 15.449 15.449 18.595 -3.146 RESID 143 (F): N 120.133 120.133 120.253 -0.120 RESID 143 (F): HA 4.181 4.181 4.423 -0.242 RESID 143 (F): CA 58.667 58.667 60.748 -2.081 RESID 143 (F): CB 36.480 36.480 40.397 -3.917 RESID 144 (E): N 118.965 118.965 120.891 -1.926 RESID 144 (E): HA 3.785 3.785 4.502 -0.717 RESID 144 (E): CA 56.663 56.663 58.847 -2.184 RESID 144 (E): CB 27.140 27.140 29.214 -2.074 RESID 145 (E): N 116.830 116.830 119.787 -2.957 RESID 145 (E): HA 3.916 3.916 4.150 -0.234 RESID 145 (E): CA 56.276 56.276 59.024 -2.748 RESID 145 (E): CB 27.198 27.198 29.930 -2.732 RESID 146 (L): N 116.089 116.089 116.160 -0.071 RESID 146 (L): HA 4.031 4.031 4.340 -0.309 RESID 146 (L): CA 52.862 52.862 55.136 -2.274 RESID 146 (L): CB 40.904 40.904 44.617 -3.713 RESID 147 (H): N 115.784 115.784 116.891 -1.107 RESID 147 (H): HA 5.004 5.004 4.985 0.019 RESID 147 (H): CA 48.853 48.853 53.423 -4.570 RESID 147 (H): CB 25.848 25.848 30.804 -4.956 N HA C CA CB H RESID 3 (E): 1.407 -0.211 ----- -2.286 -4.873 ----- RESID 4 (E): 0.266 -0.166 ----- -2.432 -2.225 ----- RESID 5 (E): 3.877 -0.327 ----- -2.096 -0.458 ----- RESID 6 (D): 7.456 -0.259 ----- -0.448 -1.921 ----- RESID 7 (F): 6.289 -0.707 ----- 0.123 -2.057 ----- RESID 8 (K): -1.350 -0.493 ----- -1.791 -3.843 ----- RESID 9 (T): -0.612 -0.456 ----- -2.955 -2.992 ----- RESID 10 (F): 1.970 -0.330 ----- -2.696 -2.992 ----- RESID 11 (L): 0.655 -0.493 ----- -3.478 -2.879 ----- RESID 12 (Q): 0.962 -0.163 ----- -2.813 -3.198 ----- RESID 13 (K): 3.884 -0.458 ----- -1.925 -2.980 ----- RESID 14 (F): 1.213 -0.685 ----- -0.047 -1.407 ----- RESID 15 (T): -4.788 -0.708 ----- -1.552 -2.308 ----- RESID 16 (S): -4.681 -0.609 ----- -2.408 -2.191 ----- RESID 17 (S): -1.269 -0.207 ----- -4.394 -2.372 ----- RESID 18 (A): 0.699 -0.370 ----- -2.849 -1.492 ----- RESID 19 (S): -2.898 -0.251 ----- -3.641 -3.733 ----- RESID 20 (F): 1.051 -0.143 ----- -2.600 -2.826 ----- RESID 21 (Q): 3.301 -0.929 ----- -1.500 -2.941 ----- RESID 22 (Y): -9.191 0.162 ----- -1.145 -1.949 ----- RESID 23 (S): 0.117 0.010 ----- -2.454 -1.871 ----- RESID 24 (R): 0.552 0.173 ----- -5.242 -4.123 ----- RESID 25 (I): -2.147 -0.314 ----- -2.874 -2.547 ----- RESID 26 (K): -0.978 -0.070 ----- -3.482 -1.595 ----- RESID 27 (F): -0.934 -0.409 ----- -0.672 -0.237 ----- RESID 28 (P): ----- -0.165 ----- -3.617 -1.957 ----- RESID 29 (L): -0.305 -0.614 ----- -0.749 -4.676 ----- RESID 30 (K): -0.506 -0.425 ----- 1.181 -3.245 ----- RESID 31 (S): -1.395 0.355 ----- -2.822 -4.241 ----- RESID 32 (P): ----- 0.995 ----- -2.534 -2.211 ----- RESID 33 (I): -0.002 -0.238 ----- -1.298 0.082 ----- RESID 34 (A): 0.477 0.229 ----- -2.732 -1.253 ----- RESID 35 (L): -1.167 0.497 ----- -2.359 -1.967 ----- RESID 36 (L): 3.146 -0.023 ----- -1.642 -2.171 ----- RESID 37 (K): -3.072 -0.011 ----- -2.386 -1.110 ----- RESID 38 (D): 1.484 -0.019 ----- -1.912 -2.450 ----- RESID 39 (D): -2.911 -0.514 ----- -1.622 -3.714 ----- RESID 40 (G): -3.035 ----- ----- -2.922 ----- ----- RESID 41 (E): -6.970 0.021 ----- -1.319 2.662 ----- RESID 42 (T): 4.263 -0.079 ----- -2.456 -3.253 ----- RESID 43 (E): -0.949 0.658 ----- -3.695 -1.162 ----- RESID 44 (Q): 4.353 -0.076 ----- -3.387 -3.396 ----- RESID 45 (T): 0.453 0.382 ----- -3.730 -2.622 ----- RESID 46 (F): -0.498 -0.208 ----- -3.647 -4.499 ----- RESID 47 (P): ----- 0.297 ----- -2.570 -2.146 ----- RESID 48 (F): 13.155 -0.297 ----- -0.922 -4.405 ----- RESID 49 (T): 0.217 -0.407 ----- -1.073 -4.571 ----- RESID 50 (R): -0.197 -1.702 ----- -2.292 -1.561 ----- RESID 51 (E): 0.865 -0.042 ----- -2.622 -4.378 ----- RESID 52 (K): 0.624 -0.137 ----- -2.924 -0.880 ----- RESID 53 (W): -5.550 -0.361 ----- -1.612 -1.973 ----- RESID 54 (A): 4.357 -0.071 ----- -2.947 -4.968 ----- RESID 55 (L): -0.020 -0.442 ----- -1.488 -2.625 ----- RESID 56 (L): -0.023 0.146 ----- -2.272 -0.924 ----- RESID 57 (D): -2.893 -0.189 ----- -4.541 -2.768 ----- RESID 58 (E): -2.510 -0.216 ----- -3.337 -2.655 ----- RESID 59 (E): 1.603 -0.416 ----- -1.873 -2.725 ----- RESID 60 (T): -0.940 -0.258 ----- -2.613 -3.519 ----- RESID 61 (L): -0.769 0.108 ----- -3.667 -2.834 ----- RESID 62 (K): -1.250 -0.262 ----- -2.457 -3.110 ----- RESID 63 (E): 2.855 -0.773 ----- -1.606 -2.342 ----- RESID 64 (G): 0.300 ----- ----- -1.865 ----- ----- RESID 65 (R): 0.091 0.390 ----- -3.089 -1.183 ----- RESID 66 (T): -0.099 0.003 ----- -2.785 -2.261 ----- RESID 67 (T): 1.252 -0.089 ----- -2.185 -2.643 ----- RESID 68 (E): -0.641 0.119 ----- -3.827 -2.571 ----- RESID 69 (E): 2.151 -0.153 ----- -2.027 -2.614 ----- RESID 70 (E): 1.012 -0.243 ----- -1.474 -3.920 ----- RESID 71 (G): -2.446 ----- ----- -2.131 ----- ----- RESID 72 (G): -0.398 ----- ----- -3.353 ----- ----- RESID 73 (T): -1.261 -0.275 ----- -2.176 -1.914 ----- RESID 74 (Y): 1.637 0.019 ----- -0.577 -0.385 ----- RESID 75 (I): -0.849 0.351 ----- -4.049 -0.138 ----- RESID 76 (S): 2.544 0.177 ----- -3.803 -3.078 ----- RESID 77 (H): 1.633 -0.012 ----- -3.395 -4.062 ----- RESID 78 (F): 1.997 0.260 ----- -1.930 -4.410 ----- RESID 79 (T): 4.316 -0.443 ----- -2.254 -4.566 ----- RESID 80 (V): 0.089 -0.288 ----- -0.648 -2.193 ----- RESID 81 (N): 3.371 0.042 ----- -4.067 -2.819 ----- RESID 82 (E): -1.283 -0.029 ----- -1.428 -4.372 ----- RESID 83 (P): ----- -0.062 ----- -1.030 -2.596 ----- RESID 84 (A): -4.339 0.398 ----- -3.666 -2.575 ----- RESID 85 (H): 0.096 0.533 ----- -3.217 -1.828 ----- RESID 86 (K): -0.806 0.274 ----- -3.649 -2.703 ----- RESID 87 (E): -0.251 -0.072 ----- -1.634 -4.413 ----- RESID 88 (F): 2.921 -0.163 ----- -3.656 -0.894 ----- RESID 89 (E): 1.530 -0.165 ----- -2.770 -2.289 ----- RESID 90 (A): -1.152 0.448 ----- -3.159 -1.214 ----- RESID 91 (G): 0.173 ----- ----- -2.622 ----- ----- RESID 92 (Y): 0.141 -0.627 ----- -3.503 -3.794 ----- RESID 93 (D): 0.776 -0.155 ----- -1.946 -2.861 ----- RESID 94 (E): 0.692 -0.151 ----- -2.636 -3.857 ----- RESID 95 (S): -0.332 0.076 ----- -2.873 -2.334 ----- RESID 96 (E): 1.958 -0.237 ----- -1.739 -3.933 ----- RESID 97 (P): ----- -0.081 ----- -1.540 -2.937 ----- RESID 98 (S): 5.233 -0.092 ----- -1.135 -3.843 ----- RESID 99 (L): -0.244 0.154 ----- -2.866 -1.244 ----- RESID 100 (R): -0.865 0.478 ----- -3.124 -2.733 ----- RESID 101 (V): -2.155 -0.214 ----- -1.569 -1.031 ----- RESID 102 (V): -0.731 0.392 ----- -2.997 -1.305 ----- RESID 103 (F): -3.235 0.724 ----- -3.825 -1.016 ----- RESID 104 (E): -1.769 0.278 ----- -1.939 -0.219 ----- RESID 105 (L): 3.223 -0.839 ----- -2.654 -4.117 ----- RESID 106 (T): 2.403 -0.308 ----- -2.146 -2.542 ----- RESID 107 (D): 2.152 -0.135 ----- -2.815 -3.046 ----- RESID 108 (G): 0.862 ----- ----- -1.573 ----- ----- RESID 109 (K): 0.632 -0.305 ----- -2.474 -0.501 ----- RESID 110 (W): -3.644 -0.957 ----- -2.252 -5.962 ----- RESID 111 (Y): -1.534 -0.188 ----- -2.216 0.261 ----- RESID 112 (V): -4.240 -0.253 ----- -5.102 -1.569 ----- RESID 113 (T): -2.758 -0.028 ----- -3.569 -3.616 ----- RESID 114 (D): -0.107 0.229 ----- -2.924 -2.549 ----- RESID 115 (C): -2.179 0.008 ----- -2.970 -2.100 ----- RESID 116 (Y): -0.529 -0.049 ----- -2.478 -2.810 ----- RESID 117 (N): 1.214 -0.191 ----- -2.343 -2.018 ----- RESID 118 (D): -0.140 -0.219 ----- -1.684 -2.045 ----- RESID 119 (W): 3.840 -0.099 ----- 0.834 -1.893 ----- RESID 120 (Y): -1.048 0.103 ----- ----- -2.016 ----- RESID 121 (N): -3.089 -0.182 ----- -0.366 -3.021 ----- RESID 122 (F): -2.718 0.335 ----- -4.031 -2.388 ----- RESID 123 (D): -1.979 0.060 ----- -4.626 -2.878 ----- RESID 124 (L): 5.732 -0.513 ----- 0.083 -1.419 ----- RESID 125 (P): ----- 0.008 ----- -2.231 -2.882 ----- RESID 126 (I): 4.011 -0.011 ----- -1.416 -1.692 ----- RESID 127 (N): -0.336 -0.071 ----- -2.794 -3.053 ----- RESID 128 (E): 0.004 -0.039 ----- -1.927 -2.602 ----- RESID 129 (L): 2.862 -0.028 ----- -1.846 -3.361 ----- RESID 130 (E): 0.208 -0.091 ----- -1.770 -3.261 ----- RESID 131 (E): 1.225 -0.109 ----- -3.253 -2.931 ----- RESID 132 (T): 3.749 0.455 ----- -1.237 -3.213 ----- RESID 133 (I): 0.474 -0.188 ----- -2.220 -1.624 ----- RESID 134 (Q): -0.408 -0.040 ----- -2.298 -2.932 ----- RESID 135 (A): 2.144 0.124 ----- -2.322 -2.742 ----- RESID 136 (V): 6.455 -0.418 ----- -2.190 -1.622 ----- RESID 137 (Q): 0.315 -0.174 ----- -2.277 -3.616 ----- RESID 138 (E): 0.184 0.032 ----- -2.739 -2.643 ----- RESID 139 (E): 2.797 0.028 ----- -1.580 -3.294 ----- RESID 140 (N): 1.580 0.051 ----- -4.189 -3.761 ----- RESID 141 (K): 1.185 -0.091 ----- -2.733 -2.749 ----- RESID 142 (A): 1.767 -0.087 ----- -1.937 -3.146 ----- RESID 143 (F): -0.120 -0.242 ----- -2.081 -3.917 ----- RESID 144 (E): -1.926 -0.717 ----- -2.184 -2.074 ----- RESID 145 (E): -2.957 -0.234 ----- -2.748 -2.732 ----- RESID 146 (L): -0.071 -0.309 ----- -2.274 -3.713 ----- RESID 147 (H): -1.107 0.019 ----- -4.570 -4.956 ----- DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 140 Average Difference: -0.269 +/- 2.774 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 140 Average Difference: 0.123 +/- 0.351 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: 2.639 ppm Count: 145 Average Difference: 2.403 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 2.869 ppm Count: 140 Average Difference: 2.588 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 124.451 -0.777 RESID 2 (A): HA 4.262 4.262 4.706 -0.444 RESID 2 (A): CA 49.905 49.905 51.698 -1.793 RESID 2 (A): CB 16.707 16.707 20.544 -3.837 RESID 3 (E): N 120.007 120.007 119.726 0.281 RESID 3 (E): HA 4.182 4.182 4.448 -0.266 RESID 3 (E): CA 53.993 53.993 56.065 -2.072 RESID 3 (E): CB 27.379 27.379 29.887 -2.508 RESID 4 (E): N 121.709 121.709 121.281 0.428 RESID 4 (E): HA 4.288 4.288 4.199 0.089 RESID 4 (E): CA 53.126 53.126 56.032 -2.906 RESID 4 (E): CB 28.453 28.453 30.302 -1.849 RESID 5 (E): N 124.201 124.201 122.500 1.701 RESID 5 (E): HA 4.069 4.069 4.440 -0.371 RESID 5 (E): CA 54.491 54.491 56.642 -2.151 RESID 5 (E): CB 30.450 30.450 31.652 -1.202 RESID 6 (D): N 127.838 127.838 124.014 3.824 RESID 6 (D): HA 4.667 4.667 4.900 -0.233 RESID 6 (D): CA 51.768 51.768 52.750 -0.982 RESID 6 (D): CB 40.407 40.407 43.006 -2.599 RESID 7 (F): N 129.423 129.423 124.423 5.000 RESID 7 (F): HA 3.372 3.372 3.888 -0.516 RESID 7 (F): CA 60.165 60.165 60.567 -0.402 RESID 7 (F): CB 36.506 36.506 38.622 -2.116 RESID 8 (K): N 117.736 117.736 119.158 -1.422 RESID 8 (K): HA 3.485 3.485 3.918 -0.433 RESID 8 (K): CA 57.322 57.322 59.135 -1.813 RESID 8 (K): CB 28.874 28.874 32.294 -3.420 RESID 9 (T): N 117.018 117.018 117.420 -0.402 RESID 9 (T): HA 3.747 3.747 3.943 -0.196 RESID 9 (T): CA 63.682 63.682 66.913 -3.231 RESID 9 (T): CB 65.715 65.715 68.577 -2.862 RESID 10 (F): N 123.333 123.333 121.118 2.215 RESID 10 (F): HA 4.082 4.082 4.449 -0.367 RESID 10 (F): CA 57.766 57.766 60.269 -2.503 RESID 10 (F): CB 34.910 34.910 38.093 -3.183 RESID 11 (L): N 121.781 121.781 120.869 0.912 RESID 11 (L): HA 2.811 2.811 3.243 -0.432 RESID 11 (L): CA 54.264 54.264 57.358 -3.094 RESID 11 (L): CB 38.576 38.576 41.245 -2.669 RESID 12 (Q): N 117.748 117.748 118.647 -0.899 RESID 12 (Q): HA 3.703 3.703 3.828 -0.125 RESID 12 (Q): CA 55.871 55.871 59.181 -3.309 RESID 12 (Q): CB 25.433 25.433 28.531 -3.098 RESID 13 (K): N 120.826 120.826 118.868 1.958 RESID 13 (K): HA 3.479 3.479 3.824 -0.345 RESID 13 (K): CA 56.725 56.725 58.775 -2.050 RESID 13 (K): CB 29.277 29.277 31.523 -2.246 RESID 14 (F): N 120.031 120.031 119.044 0.987 RESID 14 (F): HA 3.951 3.951 4.487 -0.536 RESID 14 (F): CA 59.834 59.834 61.306 -1.472 RESID 14 (F): CB 38.029 38.029 39.306 -1.276 RESID 15 (T): N 102.008 102.008 107.027 -5.019 RESID 15 (T): HA 4.125 4.125 4.617 -0.492 RESID 15 (T): CA 59.674 59.674 63.683 -4.009 RESID 15 (T): CB 67.186 67.186 70.273 -3.087 RESID 16 (S): N 111.888 111.888 115.462 -3.574 RESID 16 (S): HA 4.149 4.149 4.882 -0.733 RESID 16 (S): CA 55.591 55.591 57.930 -2.339 RESID 16 (S): CB 62.059 62.059 63.854 -1.795 RESID 17 (S): N 115.534 115.534 117.071 -1.537 RESID 17 (S): HA 4.593 4.593 5.011 -0.418 RESID 17 (S): CA 53.397 53.397 57.844 -4.447 RESID 17 (S): CB 61.210 61.210 65.102 -3.892 RESID 18 (A): N 133.743 133.743 130.833 2.910 RESID 18 (A): HA 3.910 3.910 4.136 -0.226 RESID 18 (A): CA 52.774 52.774 56.077 -3.303 RESID 18 (A): CB 17.629 17.629 19.191 -1.562 RESID 19 (S): N 111.663 111.663 114.448 -2.785 RESID 19 (S): HA 4.226 4.226 4.365 -0.139 RESID 19 (S): CA 58.790 58.790 62.150 -3.360 RESID 19 (S): CB 59.603 59.603 62.923 -3.320 RESID 20 (F): N 124.209 124.209 123.487 0.722 RESID 20 (F): HA 4.178 4.178 4.331 -0.153 RESID 20 (F): CA 58.727 58.727 60.658 -1.931 RESID 20 (F): CB 36.641 36.641 39.185 -2.544 RESID 21 (Q): N 122.127 122.127 119.423 2.704 RESID 21 (Q): HA 3.329 3.329 3.533 -0.204 RESID 21 (Q): CA 57.559 57.559 59.497 -1.938 RESID 21 (Q): CB 24.851 24.851 28.336 -3.485 RESID 22 (Y): N 113.029 113.029 118.278 -5.249 RESID 22 (Y): HA 4.001 4.001 4.000 0.001 RESID 22 (Y): CA 59.862 59.862 60.961 -1.099 RESID 22 (Y): CB 36.171 36.171 38.206 -2.035 RESID 23 (S): N 113.015 113.015 113.316 -0.301 RESID 23 (S): HA 4.448 4.448 4.334 0.114 RESID 23 (S): CA 57.971 57.971 60.900 -2.929 RESID 23 (S): CB 60.566 60.566 63.011 -2.446 RESID 24 (R): N 121.083 121.083 118.191 2.892 RESID 24 (R): HA 4.618 4.618 4.634 -0.016 RESID 24 (R): CA 50.270 50.270 54.828 -4.558 RESID 24 (R): CB 27.106 27.106 30.790 -3.684 RESID 25 (I): N 118.505 118.505 121.219 -2.714 RESID 25 (I): HA 4.285 4.285 4.674 -0.389 RESID 25 (I): CA 57.702 57.702 60.641 -2.938 RESID 25 (I): CB 37.212 37.212 40.630 -3.418 RESID 26 (K): N 128.193 128.193 126.609 1.584 RESID 26 (K): HA 4.215 4.215 3.994 0.221 RESID 26 (K): CA 51.924 51.924 56.538 -4.614 RESID 26 (K): CB 28.959 28.959 33.307 -4.348 RESID 27 (F): N 120.181 120.181 115.397 4.784 RESID 27 (F): HA 4.418 4.418 4.915 -0.497 RESID 27 (F): CA 54.199 54.199 54.352 -0.152 RESID 27 (F): CB 37.893 37.893 38.754 -0.861 RESID 28 (P): HA 4.837 4.837 4.742 0.095 RESID 28 (P): CA 59.214 59.214 62.888 -3.674 RESID 28 (P): CB 31.351 31.351 32.968 -1.617 RESID 29 (L): N 119.900 119.900 120.004 -0.104 RESID 29 (L): HA 4.161 4.161 4.416 -0.255 RESID 29 (L): CA 52.321 52.321 54.338 -2.017 RESID 29 (L): CB 38.895 38.895 42.843 -3.948 RESID 30 (K): N 118.355 118.355 121.578 -3.223 RESID 30 (K): HA 3.898 3.898 4.170 -0.272 RESID 30 (K): CA 57.617 57.617 58.329 -0.712 RESID 30 (K): CB 30.548 30.548 32.857 -2.309 RESID 31 (S): N 115.800 115.800 116.741 -0.941 RESID 31 (S): HA 4.955 4.955 4.660 0.295 RESID 31 (S): CA 53.576 53.576 57.093 -3.518 RESID 31 (S): CB 58.994 58.994 63.578 -4.584 RESID 32 (P): HA 4.838 4.838 4.439 0.399 RESID 32 (P): CA 59.702 59.702 62.996 -3.294 RESID 32 (P): CB 30.240 30.240 32.648 -2.408 RESID 33 (I): N 121.187 121.187 122.926 -1.739 RESID 33 (I): HA 4.159 4.159 3.916 0.243 RESID 33 (I): CA 59.546 59.546 61.572 -2.026 RESID 33 (I): CB 37.204 37.204 37.580 -0.376 RESID 34 (A): N 131.192 131.192 132.429 -1.237 RESID 34 (A): HA 5.175 5.175 5.076 0.099 RESID 34 (A): CA 48.478 48.478 50.566 -2.088 RESID 34 (A): CB 18.696 18.696 19.985 -1.289 RESID 35 (L): N 121.586 121.586 122.945 -1.359 RESID 35 (L): HA 4.931 4.931 4.661 0.270 RESID 35 (L): CA 50.371 50.371 52.040 -1.669 RESID 35 (L): CB 43.103 43.103 44.048 -0.945 RESID 36 (L): N 121.259 121.259 118.565 2.694 RESID 36 (L): HA 4.667 4.667 4.627 0.040 RESID 36 (L): CA 51.624 51.624 53.342 -1.718 RESID 36 (L): CB 41.877 41.877 43.416 -1.539 RESID 37 (K): N 119.341 119.341 121.715 -2.374 RESID 37 (K): HA 4.308 4.308 4.134 0.174 RESID 37 (K): CA 54.143 54.143 55.465 -1.322 RESID 37 (K): CB 31.174 31.174 32.790 -1.616 RESID 38 (D): N 119.720 119.720 120.129 -0.409 RESID 38 (D): HA 4.298 4.298 4.557 -0.259 RESID 38 (D): CA 53.519 53.519 54.738 -1.219 RESID 38 (D): CB 37.584 37.584 38.820 -1.236 RESID 39 (D): N 116.408 116.408 118.042 -1.634 RESID 39 (D): HA 4.361 4.361 4.734 -0.373 RESID 39 (D): CA 51.506 51.506 53.518 -2.012 RESID 39 (D): CB 37.297 37.297 42.775 -5.478 RESID 40 (G): N 108.598 108.598 109.858 -1.260 RESID 40 (G): CA 43.584 43.584 45.188 -1.604 RESID 41 (E): N 117.861 117.861 125.142 -7.281 RESID 41 (E): HA 4.450 4.450 4.630 -0.180 RESID 41 (E): CA 54.511 54.511 55.061 -0.550 RESID 41 (E): CB 30.945 30.945 29.241 1.704 RESID 42 (T): N 119.928 119.928 115.129 4.799 RESID 42 (T): HA 4.194 4.194 4.539 -0.345 RESID 42 (T): CA 60.176 60.176 60.461 -0.285 RESID 42 (T): CB 66.163 66.163 70.062 -3.899 RESID 43 (E): N 125.102 125.102 120.955 4.147 RESID 43 (E): HA 4.893 4.893 4.469 0.424 RESID 43 (E): CA 53.090 53.090 56.003 -2.913 RESID 43 (E): CB 29.061 29.061 31.594 -2.533 RESID 44 (Q): N 124.959 124.959 122.558 2.401 RESID 44 (Q): HA 4.462 4.462 4.641 -0.179 RESID 44 (Q): CA 52.126 52.126 55.011 -2.885 RESID 44 (Q): CB 29.176 29.176 33.301 -4.125 RESID 45 (T): N 113.767 113.767 113.962 -0.195 RESID 45 (T): HA 5.634 5.634 5.374 0.260 RESID 45 (T): CA 56.385 56.385 59.978 -3.593 RESID 45 (T): CB 68.822 68.822 71.639 -2.817 RESID 46 (F): N 120.057 120.057 121.208 -1.151 RESID 46 (F): HA 4.805 4.805 4.967 -0.162 RESID 46 (F): CA 51.951 51.951 55.051 -3.100 RESID 46 (F): CB 38.493 38.493 42.399 -3.906 RESID 47 (P): HA 4.373 4.373 4.487 -0.114 RESID 47 (P): CA 60.066 60.066 62.828 -2.761 RESID 47 (P): CB 29.969 29.969 31.837 -1.868 RESID 48 (F): N 129.118 129.118 126.711 2.407 RESID 48 (F): HA 4.716 4.716 4.613 0.103 RESID 48 (F): CA 53.642 53.642 55.193 -1.551 RESID 48 (F): CB 34.495 34.495 39.079 -4.584 RESID 49 (T): N 113.109 113.109 118.173 -5.064 RESID 49 (T): HA 4.297 4.297 4.891 -0.594 RESID 49 (T): CA 58.197 58.197 59.521 -1.324 RESID 49 (T): CB 66.854 66.854 71.389 -4.535 RESID 50 (R): N 119.044 119.044 120.049 -1.005 RESID 50 (R): HA 2.456 2.456 4.238 -1.782 RESID 50 (R): CA 56.521 56.521 59.306 -2.785 RESID 50 (R): CB 28.315 28.315 29.981 -1.666 RESID 51 (E): N 120.630 120.630 117.455 3.175 RESID 51 (E): HA 4.196 4.196 4.186 0.010 RESID 51 (E): CA 54.701 54.701 57.496 -2.795 RESID 51 (E): CB 24.324 24.324 29.282 -4.958 RESID 52 (K): N 115.141 115.141 113.655 1.486 RESID 52 (K): HA 4.292 4.292 4.550 -0.258 RESID 52 (K): CA 53.187 53.187 55.480 -2.293 RESID 52 (K): CB 31.194 31.194 32.450 -1.256 RESID 53 (W): N 117.588 117.588 124.534 -6.946 RESID 53 (W): HA 4.282 4.282 4.687 -0.405 RESID 53 (W): CA 56.561 56.561 59.481 -2.920 RESID 53 (W): CB 28.574 28.574 30.532 -1.958 RESID 54 (A): N 131.231 131.231 128.037 3.194 RESID 54 (A): HA 4.222 4.222 4.368 -0.146 RESID 54 (A): CA 47.138 47.138 50.297 -3.159 RESID 54 (A): CB 16.566 16.566 20.846 -4.280 RESID 55 (L): N 122.229 122.229 123.737 -1.508 RESID 55 (L): HA 3.636 3.636 4.495 -0.859 RESID 55 (L): CA 52.591 52.591 54.768 -2.177 RESID 55 (L): CB 38.885 38.885 42.024 -3.139 RESID 56 (L): N 124.239 124.239 118.972 5.267 RESID 56 (L): HA 4.376 4.376 4.530 -0.154 RESID 56 (L): CA 51.116 51.116 53.260 -2.144 RESID 56 (L): CB 42.152 42.152 46.103 -3.951 RESID 57 (D): N 118.843 118.843 120.031 -1.188 RESID 57 (D): HA 4.780 4.780 5.137 -0.357 RESID 57 (D): CA 48.825 48.825 51.995 -3.170 RESID 57 (D): CB 40.656 40.656 43.188 -2.532 RESID 58 (E): N 118.066 118.066 119.852 -1.786 RESID 58 (E): HA 3.732 3.732 4.045 -0.313 RESID 58 (E): CA 56.148 56.148 59.653 -3.505 RESID 58 (E): CB 27.179 27.179 29.712 -2.534 RESID 59 (E): N 116.745 116.745 117.155 -0.410 RESID 59 (E): HA 3.867 3.867 4.158 -0.291 RESID 59 (E): CA 55.484 55.484 58.789 -3.305 RESID 59 (E): CB 26.612 26.612 29.598 -2.986 RESID 60 (T): N 116.240 116.240 116.024 0.216 RESID 60 (T): HA 3.840 3.840 4.243 -0.403 RESID 60 (T): CA 63.401 63.401 65.944 -2.543 RESID 60 (T): CB 65.583 65.583 69.176 -3.593 RESID 61 (L): N 119.699 119.699 121.319 -1.620 RESID 61 (L): HA 3.711 3.711 4.343 -0.632 RESID 61 (L): CA 50.367 50.367 53.910 -3.543 RESID 61 (L): CB 37.650 37.650 39.387 -1.737 RESID 62 (K): N 119.750 119.750 121.135 -1.385 RESID 62 (K): HA 4.357 4.357 4.624 -0.267 RESID 62 (K): CA 52.658 52.658 54.847 -2.189 RESID 62 (K): CB 32.102 32.102 35.840 -3.737 RESID 63 (E): N 123.316 123.316 120.188 3.128 RESID 63 (E): HA 4.298 4.298 4.642 -0.344 RESID 63 (E): CA 53.975 53.975 55.818 -1.843 RESID 63 (E): CB 28.396 28.396 30.584 -2.188 RESID 64 (G): N 111.768 111.768 111.089 0.679 RESID 64 (G): CA 43.464 43.464 45.106 -1.642 RESID 65 (R): N 119.868 119.868 121.083 -1.215 RESID 65 (R): HA 5.097 5.097 5.205 -0.108 RESID 65 (R): CA 52.906 52.906 55.611 -2.705 RESID 65 (R): CB 30.411 30.411 31.945 -1.534 RESID 66 (T): N 119.750 119.750 118.394 1.356 RESID 66 (T): HA 4.633 4.633 4.670 -0.037 RESID 66 (T): CA 58.475 58.475 60.552 -2.077 RESID 66 (T): CB 68.567 68.567 69.932 -1.365 RESID 67 (T): N 120.448 120.448 117.783 2.665 RESID 67 (T): HA 4.693 4.693 4.604 0.089 RESID 67 (T): CA 59.214 59.214 61.883 -2.669 RESID 67 (T): CB 67.414 67.414 70.289 -2.875 RESID 68 (E): N 125.400 125.400 125.980 -0.580 RESID 68 (E): HA 4.387 4.387 4.387 0.000 RESID 68 (E): CA 52.859 52.859 56.353 -3.494 RESID 68 (E): CB 28.036 28.036 30.829 -2.793 RESID 69 (E): N 123.427 123.427 120.403 3.024 RESID 69 (E): HA 4.000 4.000 4.213 -0.213 RESID 69 (E): CA 56.050 56.050 58.213 -2.163 RESID 69 (E): CB 27.102 27.102 29.634 -2.532 RESID 70 (E): N 117.356 117.356 118.518 -1.162 RESID 70 (E): HA 4.162 4.162 4.486 -0.324 RESID 70 (E): CA 54.531 54.531 56.063 -1.532 RESID 70 (E): CB 26.435 26.435 30.193 -3.758 RESID 71 (G): N 107.407 107.407 107.693 -0.286 RESID 71 (G): CA 42.704 42.704 44.804 -2.100 RESID 72 (G): N 109.557 109.557 109.253 0.304 RESID 72 (G): CA 42.340 42.340 44.910 -2.570 RESID 73 (T): N 118.184 118.184 121.331 -3.147 RESID 73 (T): HA 4.857 4.857 4.623 0.234 RESID 73 (T): CA 59.730 59.730 62.507 -2.777 RESID 73 (T): CB 67.574 67.574 68.793 -1.219 RESID 74 (Y): N 131.149 131.149 129.301 1.848 RESID 74 (Y): HA 4.168 4.168 4.319 -0.151 RESID 74 (Y): CA 55.312 55.312 57.622 -2.310 RESID 74 (Y): CB 37.758 37.758 39.313 -1.556 RESID 75 (I): N 129.048 129.048 125.562 3.486 RESID 75 (I): HA 4.448 4.448 4.440 0.008 RESID 75 (I): CA 57.779 57.779 60.383 -2.604 RESID 75 (I): CB 38.479 38.479 41.523 -3.044 RESID 76 (S): N 121.904 121.904 121.875 0.029 RESID 76 (S): HA 5.030 5.030 5.337 -0.307 RESID 76 (S): CA 53.413 53.413 56.924 -3.511 RESID 76 (S): CB 61.927 61.927 65.412 -3.485 RESID 77 (H): N 118.440 118.440 118.079 0.361 RESID 77 (H): HA 5.014 5.014 4.404 0.610 RESID 77 (H): CA 50.688 50.688 54.205 -3.517 RESID 77 (H): CB 27.929 27.929 31.821 -3.892 RESID 78 (F): N 120.652 120.652 118.892 1.760 RESID 78 (F): HA 5.173 5.173 4.889 0.284 RESID 78 (F): CA 56.232 56.232 57.869 -1.637 RESID 78 (F): CB 35.559 35.559 39.837 -4.278 RESID 79 (T): N 117.865 117.865 113.806 4.059 RESID 79 (T): HA 3.776 3.776 4.060 -0.284 RESID 79 (T): CA 59.561 59.561 61.736 -2.175 RESID 79 (T): CB 64.685 64.685 68.930 -4.245 RESID 80 (V): N 121.160 121.160 120.186 0.974 RESID 80 (V): HA 4.068 4.068 4.239 -0.171 RESID 80 (V): CA 59.899 59.899 60.974 -1.075 RESID 80 (V): CB 32.895 32.895 34.983 -2.088 RESID 81 (N): N 128.181 128.181 123.501 4.680 RESID 81 (N): HA 4.875 4.875 4.828 0.047 RESID 81 (N): CA 49.074 49.074 53.205 -4.131 RESID 81 (N): CB 36.209 36.209 39.498 -3.289 RESID 82 (E): N 121.769 121.769 123.415 -1.646 RESID 82 (E): HA 4.781 4.781 4.912 -0.131 RESID 82 (E): CA 51.861 51.861 53.280 -1.419 RESID 82 (E): CB 27.038 27.038 32.007 -4.968 RESID 83 (P): HA 4.209 4.209 4.497 -0.288 RESID 83 (P): CA 63.451 63.451 64.486 -1.035 RESID 83 (P): CB 29.466 29.466 32.233 -2.767 RESID 84 (A): N 113.294 113.294 118.324 -5.030 RESID 84 (A): HA 4.676 4.676 4.360 0.316 RESID 84 (A): CA 47.925 47.925 51.794 -3.869 RESID 84 (A): CB 17.610 17.610 20.101 -2.491 RESID 85 (H): N 119.622 119.622 118.941 0.681 RESID 85 (H): HA 5.579 5.579 5.342 0.237 RESID 85 (H): CA 52.829 52.829 55.355 -2.526 RESID 85 (H): CB 28.755 28.755 32.046 -3.291 RESID 86 (K): N 124.978 124.978 124.553 0.425 RESID 86 (K): HA 5.010 5.010 4.739 0.271 RESID 86 (K): CA 51.323 51.323 54.743 -3.420 RESID 86 (K): CB 34.290 34.290 36.791 -2.501 RESID 87 (E): N 119.737 119.737 117.768 1.969 RESID 87 (E): HA 5.601 5.601 5.383 0.218 RESID 87 (E): CA 52.704 52.704 54.724 -2.020 RESID 87 (E): CB 29.281 29.281 34.378 -5.097 RESID 88 (F): N 125.272 125.272 120.215 5.057 RESID 88 (F): HA 4.715 4.715 4.844 -0.129 RESID 88 (F): CA 53.663 53.663 57.315 -3.652 RESID 88 (F): CB 41.463 41.463 43.404 -1.941 RESID 89 (E): N 125.171 125.171 124.257 0.914 RESID 89 (E): HA 5.310 5.310 5.239 0.071 RESID 89 (E): CA 51.795 51.795 54.905 -3.110 RESID 89 (E): CB 32.550 32.550 34.680 -2.130 RESID 90 (A): N 123.704 123.704 126.598 -2.894 RESID 90 (A): HA 5.367 5.367 5.191 0.176 RESID 90 (A): CA 46.881 46.881 49.598 -2.717 RESID 90 (A): CB 21.262 21.262 22.193 -0.931 RESID 91 (G): N 106.808 106.808 108.781 -1.973 RESID 91 (G): CA 43.188 43.188 45.450 -2.261 RESID 92 (Y): N 118.939 118.939 119.035 -0.096 RESID 92 (Y): HA 4.733 4.733 5.353 -0.620 RESID 92 (Y): CA 54.409 54.409 58.611 -4.202 RESID 92 (Y): CB 36.373 36.373 39.932 -3.559 RESID 93 (D): N 121.558 121.558 121.980 -0.422 RESID 93 (D): HA 4.314 4.314 4.468 -0.154 RESID 93 (D): CA 52.738 52.738 55.625 -2.887 RESID 93 (D): CB 39.069 39.069 41.922 -2.853 RESID 94 (E): N 119.338 119.338 119.382 -0.044 RESID 94 (E): HA 3.931 3.931 4.023 -0.092 RESID 94 (E): CA 55.269 55.269 57.900 -2.631 RESID 94 (E): CB 25.439 25.439 29.492 -4.053 RESID 95 (S): N 113.672 113.672 113.568 0.104 RESID 95 (S): HA 4.725 4.725 4.671 0.054 RESID 95 (S): CA 54.583 54.583 57.632 -3.049 RESID 95 (S): CB 62.698 62.698 65.240 -2.542 RESID 96 (E): N 122.863 122.863 120.423 2.440 RESID 96 (E): HA 4.432 4.432 4.841 -0.409 RESID 96 (E): CA 52.332 52.332 53.705 -1.373 RESID 96 (E): CB 26.104 26.104 29.380 -3.276 RESID 97 (P): HA 4.389 4.389 4.480 -0.091 RESID 97 (P): CA 61.454 61.454 62.660 -1.206 RESID 97 (P): CB 29.668 29.668 32.303 -2.635 RESID 98 (S): N 118.366 118.366 112.879 5.487 RESID 98 (S): HA 4.615 4.615 4.668 -0.053 RESID 98 (S): CA 57.502 57.502 58.328 -0.826 RESID 98 (S): CB 61.792 61.792 66.133 -4.341 RESID 99 (L): N 121.485 121.485 123.651 -2.166 RESID 99 (L): HA 5.180 5.180 5.178 0.002 RESID 99 (L): CA 51.593 51.593 54.617 -3.024 RESID 99 (L): CB 43.908 43.908 43.783 0.125 RESID 100 (R): N 125.811 125.811 126.757 -0.946 RESID 100 (R): HA 5.758 5.758 5.338 0.420 RESID 100 (R): CA 52.224 52.224 54.775 -2.551 RESID 100 (R): CB 31.740 31.740 33.313 -1.573 RESID 101 (V): N 124.952 124.952 126.365 -1.413 RESID 101 (V): HA 4.517 4.517 4.273 0.244 RESID 101 (V): CA 59.407 59.407 61.411 -2.004 RESID 101 (V): CB 33.087 33.087 33.355 -0.268 RESID 102 (V): N 126.668 126.668 126.660 0.008 RESID 102 (V): HA 4.526 4.526 3.899 0.627 RESID 102 (V): CA 59.611 59.611 63.480 -3.869 RESID 102 (V): CB 30.749 30.749 32.544 -1.796 RESID 103 (F): N 124.322 124.322 125.372 -1.050 RESID 103 (F): HA 5.837 5.837 5.186 0.651 RESID 103 (F): CA 52.830 52.830 56.687 -3.857 RESID 103 (F): CB 40.252 40.252 43.007 -2.755 RESID 104 (E): N 120.891 120.891 121.056 -0.165 RESID 104 (E): HA 5.198 5.198 5.205 -0.007 RESID 104 (E): CA 52.919 52.919 54.708 -1.789 RESID 104 (E): CB 32.665 32.665 34.784 -2.119 RESID 105 (L): N 127.838 127.838 124.090 3.748 RESID 105 (L): HA 3.930 3.930 4.538 -0.608 RESID 105 (L): CA 50.966 50.966 53.475 -2.510 RESID 105 (L): CB 39.839 39.839 44.323 -4.484 RESID 106 (T): N 123.343 123.343 121.103 2.240 RESID 106 (T): HA 4.314 4.314 4.425 -0.111 RESID 106 (T): CA 59.122 59.122 62.202 -3.080 RESID 106 (T): CB 68.330 68.330 71.802 -3.472 RESID 107 (D): N 128.035 128.035 124.828 3.207 RESID 107 (D): HA 4.167 4.167 4.293 -0.126 RESID 107 (D): CA 52.595 52.595 54.884 -2.289 RESID 107 (D): CB 37.152 37.152 40.357 -3.205 RESID 108 (G): N 101.908 101.908 101.599 0.309 RESID 108 (G): CA 43.613 43.613 45.479 -1.866 RESID 109 (K): N 120.810 120.810 122.082 -1.272 RESID 109 (K): HA 4.453 4.453 4.572 -0.119 RESID 109 (K): CA 51.965 51.965 54.687 -2.722 RESID 109 (K): CB 34.435 34.435 33.315 1.120 RESID 110 (W): N 120.865 120.865 125.792 -4.927 RESID 110 (W): HA 4.270 4.270 4.551 -0.281 RESID 110 (W): CA 54.864 54.864 57.748 -2.884 RESID 110 (W): CB 25.142 25.142 30.031 -4.889 RESID 111 (Y): N 114.452 114.452 115.528 -1.076 RESID 111 (Y): HA 5.183 5.183 5.321 -0.138 RESID 111 (Y): CA 53.665 53.665 55.918 -2.253 RESID 111 (Y): CB 40.644 40.644 40.442 0.202 RESID 112 (V): N 120.454 120.454 122.846 -2.392 RESID 112 (V): HA 4.283 4.283 4.388 -0.105 RESID 112 (V): CA 57.745 57.745 62.673 -4.928 RESID 112 (V): CB 30.303 30.303 31.832 -1.530 RESID 113 (T): N 114.151 114.151 114.906 -0.755 RESID 113 (T): HA 4.544 4.544 4.553 -0.009 RESID 113 (T): CA 57.806 57.806 61.578 -3.772 RESID 113 (T): CB 66.437 66.437 70.376 -3.940 RESID 114 (D): N 119.295 119.295 119.948 -0.653 RESID 114 (D): HA 5.159 5.159 4.910 0.249 RESID 114 (D): CA 51.066 51.066 53.730 -2.664 RESID 114 (D): CB 41.002 41.002 44.881 -3.879 RESID 115 (C): N 121.495 121.495 121.026 0.469 RESID 115 (C): HA 5.385 5.385 5.186 0.199 RESID 115 (C): CA 54.221 54.221 57.506 -3.285 RESID 115 (C): CB 28.511 28.511 30.215 -1.704 RESID 116 (Y): N 127.613 127.613 126.280 1.333 RESID 116 (Y): HA 4.899 4.899 5.004 -0.105 RESID 116 (Y): CA 55.090 55.090 57.991 -2.901 RESID 116 (Y): CB 39.100 39.100 42.354 -3.254 RESID 117 (N): N 126.273 126.273 124.647 1.626 RESID 117 (N): HA 4.670 4.670 5.226 -0.556 RESID 117 (N): CA 49.626 49.626 52.083 -2.457 RESID 117 (N): CB 39.486 39.486 41.899 -2.413 RESID 118 (D): N 124.842 124.842 124.853 -0.011 RESID 118 (D): HA 4.060 4.060 4.479 -0.419 RESID 118 (D): CA 53.561 53.561 56.453 -2.893 RESID 118 (D): CB 38.607 38.607 40.148 -1.541 RESID 119 (W): N 121.403 121.403 119.020 2.383 RESID 119 (W): HA 4.004 4.004 4.075 -0.071 RESID 119 (W): CA 58.514 58.514 58.574 -0.060 RESID 119 (W): CB 27.109 27.109 29.499 -2.390 RESID 120 (Y): N 115.842 115.842 114.695 1.147 RESID 120 (Y): HA 4.808 4.808 4.613 0.195 RESID 120 (Y): CB 34.971 34.971 37.248 -2.277 RESID 121 (N): N 115.229 115.229 118.618 -3.389 RESID 121 (N): HA 4.825 4.825 4.853 -0.028 RESID 121 (N): CA 50.580 50.580 51.230 -0.649 RESID 121 (N): CB 37.735 37.735 40.470 -2.735 RESID 122 (F): N 116.514 116.514 118.385 -1.871 RESID 122 (F): HA 4.692 4.692 4.270 0.422 RESID 122 (F): CA 56.903 56.903 60.758 -3.855 RESID 122 (F): CB 37.008 37.008 39.164 -2.156 RESID 123 (D): N 116.397 116.397 119.082 -2.685 RESID 123 (D): HA 4.629 4.629 4.644 -0.015 RESID 123 (D): CA 51.135 51.135 55.017 -3.882 RESID 123 (D): CB 38.284 38.284 40.831 -2.546 RESID 124 (L): N 127.948 127.948 121.835 6.113 RESID 124 (L): HA 4.380 4.380 4.856 -0.476 RESID 124 (L): CA 50.866 50.866 50.543 0.323 RESID 124 (L): CB 40.630 40.630 43.795 -3.165 RESID 125 (P): HA 4.526 4.526 4.459 0.067 RESID 125 (P): CA 59.738 59.738 62.050 -2.312 RESID 125 (P): CB 29.914 29.914 32.679 -2.765 RESID 126 (I): N 124.581 124.581 121.525 3.056 RESID 126 (I): HA 3.522 3.522 3.473 0.049 RESID 126 (I): CA 62.994 62.994 64.692 -1.698 RESID 126 (I): CB 35.641 35.641 37.223 -1.582 RESID 127 (N): N 115.351 115.351 113.969 1.382 RESID 127 (N): HA 4.510 4.510 4.447 0.063 RESID 127 (N): CA 52.066 52.066 55.150 -3.084 RESID 127 (N): CB 34.765 34.765 38.194 -3.429 RESID 128 (E): N 117.871 117.871 118.754 -0.883 RESID 128 (E): HA 4.580 4.580 4.458 0.122 RESID 128 (E): CA 53.200 53.200 55.886 -2.686 RESID 128 (E): CB 27.574 27.574 29.869 -2.295 RESID 129 (L): N 125.598 125.598 123.449 2.149 RESID 129 (L): HA 3.929 3.929 3.956 -0.027 RESID 129 (L): CA 56.888 56.888 58.995 -2.107 RESID 129 (L): CB 38.579 38.579 41.882 -3.303 RESID 130 (E): N 118.323 118.323 116.320 2.003 RESID 130 (E): HA 3.805 3.805 4.076 -0.271 RESID 130 (E): CA 57.956 57.956 58.842 -0.886 RESID 130 (E): CB 25.754 25.754 29.302 -3.548 RESID 131 (E): N 119.505 119.505 119.375 0.130 RESID 131 (E): HA 4.003 4.003 4.254 -0.251 RESID 131 (E): CA 56.386 56.386 58.828 -2.442 RESID 131 (E): CB 26.260 26.260 29.753 -3.493 RESID 132 (T): N 120.951 120.951 117.796 3.155 RESID 132 (T): HA 4.446 4.446 3.992 0.454 RESID 132 (T): CA 65.573 65.573 67.232 -1.659 RESID 132 (T): CB 65.206 65.206 68.620 -3.413 RESID 133 (I): N 122.408 122.408 121.212 1.196 RESID 133 (I): HA 3.497 3.497 3.695 -0.198 RESID 133 (I): CA 62.995 62.995 65.401 -2.406 RESID 133 (I): CB 35.865 35.865 37.475 -1.610 RESID 134 (Q): N 117.338 117.338 118.066 -0.728 RESID 134 (Q): HA 3.833 3.833 3.961 -0.128 RESID 134 (Q): CA 56.392 56.392 58.568 -2.176 RESID 134 (Q): CB 25.301 25.301 27.985 -2.684 RESID 135 (A): N 124.525 124.525 122.066 2.459 RESID 135 (A): HA 4.047 4.047 4.238 -0.191 RESID 135 (A): CA 52.691 52.691 54.786 -2.095 RESID 135 (A): CB 15.340 15.340 18.414 -3.074 RESID 136 (V): N 122.904 122.904 118.195 4.709 RESID 136 (V): HA 2.608 2.608 2.976 -0.368 RESID 136 (V): CA 63.846 63.846 66.022 -2.176 RESID 136 (V): CB 28.638 28.638 30.251 -1.613 RESID 137 (Q): N 118.061 118.061 116.776 1.285 RESID 137 (Q): HA 3.927 3.927 4.035 -0.108 RESID 137 (Q): CA 55.968 55.968 57.742 -1.774 RESID 137 (Q): CB 24.495 24.495 27.699 -3.204 RESID 138 (E): N 120.790 120.790 120.944 -0.154 RESID 138 (E): HA 4.045 4.045 3.991 0.054 RESID 138 (E): CA 56.867 56.867 59.584 -2.717 RESID 138 (E): CB 26.541 26.541 29.213 -2.672 RESID 139 (E): N 121.226 121.226 118.320 2.906 RESID 139 (E): HA 4.182 4.182 4.085 0.097 RESID 139 (E): CA 56.721 56.721 59.160 -2.439 RESID 139 (E): CB 25.841 25.841 29.313 -3.472 RESID 140 (N): N 120.529 120.529 118.073 2.456 RESID 140 (N): HA 4.458 4.458 4.542 -0.084 RESID 140 (N): CA 52.297 52.297 56.340 -4.043 RESID 140 (N): CB 34.807 34.807 38.629 -3.822 RESID 141 (K): N 121.169 121.169 120.809 0.360 RESID 141 (K): HA 4.064 4.064 4.100 -0.036 RESID 141 (K): CA 56.993 56.993 59.540 -2.547 RESID 141 (K): CB 29.629 29.629 32.284 -2.655 RESID 142 (A): N 120.854 120.854 121.960 -1.106 RESID 142 (A): HA 4.168 4.168 4.128 0.040 RESID 142 (A): CA 52.204 52.204 54.920 -2.716 RESID 142 (A): CB 15.449 15.449 18.510 -3.061 RESID 143 (F): N 120.133 120.133 119.508 0.625 RESID 143 (F): HA 4.181 4.181 4.113 0.068 RESID 143 (F): CA 58.667 58.667 61.088 -2.421 RESID 143 (F): CB 36.480 36.480 39.473 -2.993 RESID 144 (E): N 118.965 118.965 119.041 -0.076 RESID 144 (E): HA 3.785 3.785 4.238 -0.453 RESID 144 (E): CA 56.663 56.663 59.061 -2.398 RESID 144 (E): CB 27.140 27.140 29.239 -2.099 RESID 145 (E): N 116.830 116.830 120.349 -3.519 RESID 145 (E): HA 3.916 3.916 4.184 -0.268 RESID 145 (E): CA 56.276 56.276 58.833 -2.557 RESID 145 (E): CB 27.198 27.198 29.728 -2.530 RESID 146 (L): N 116.089 116.089 117.219 -1.130 RESID 146 (L): HA 4.031 4.031 4.508 -0.477 RESID 146 (L): CA 52.862 52.862 55.327 -2.465 RESID 146 (L): CB 40.904 40.904 43.668 -2.764 RESID 147 (H): N 115.784 115.784 118.546 -2.762 RESID 147 (H): HA 5.004 5.004 4.906 0.098 RESID 147 (H): CA 48.853 48.853 53.344 -4.492 RESID 147 (H): CB 25.848 25.848 31.261 -5.413 N HA C CA CB H RESID 3 (E): 0.281 -0.266 ----- -2.072 -2.508 ----- RESID 4 (E): 0.428 0.089 ----- -2.906 -1.849 ----- RESID 5 (E): 1.701 -0.371 ----- -2.151 -1.202 ----- RESID 6 (D): 3.824 -0.233 ----- -0.982 -2.599 ----- RESID 7 (F): 5.000 -0.516 ----- -0.402 -2.116 ----- RESID 8 (K): -1.422 -0.433 ----- -1.813 -3.420 ----- RESID 9 (T): -0.402 -0.196 ----- -3.231 -2.862 ----- RESID 10 (F): 2.215 -0.367 ----- -2.503 -3.183 ----- RESID 11 (L): 0.912 -0.432 ----- -3.094 -2.669 ----- RESID 12 (Q): -0.899 -0.125 ----- -3.309 -3.098 ----- RESID 13 (K): 1.958 -0.345 ----- -2.050 -2.246 ----- RESID 14 (F): 0.987 -0.536 ----- -1.472 -1.276 ----- RESID 15 (T): -5.019 -0.492 ----- -4.009 -3.087 ----- RESID 16 (S): -3.574 -0.733 ----- -2.339 -1.795 ----- RESID 17 (S): -1.537 -0.418 ----- -4.447 -3.892 ----- RESID 18 (A): 2.910 -0.226 ----- -3.303 -1.562 ----- RESID 19 (S): -2.785 -0.139 ----- -3.360 -3.320 ----- RESID 20 (F): 0.722 -0.153 ----- -1.931 -2.544 ----- RESID 21 (Q): 2.704 -0.204 ----- -1.938 -3.485 ----- RESID 22 (Y): -5.249 0.001 ----- -1.099 -2.035 ----- RESID 23 (S): -0.301 0.114 ----- -2.929 -2.446 ----- RESID 24 (R): 2.892 -0.016 ----- -4.558 -3.684 ----- RESID 25 (I): -2.714 -0.389 ----- -2.938 -3.418 ----- RESID 26 (K): 1.584 0.221 ----- -4.614 -4.348 ----- RESID 27 (F): 4.784 -0.497 ----- -0.152 -0.861 ----- RESID 28 (P): ----- 0.095 ----- -3.674 -1.617 ----- RESID 29 (L): -0.104 -0.255 ----- -2.017 -3.948 ----- RESID 30 (K): -3.223 -0.272 ----- -0.712 -2.309 ----- RESID 31 (S): -0.941 0.295 ----- -3.518 -4.584 ----- RESID 32 (P): ----- 0.399 ----- -3.294 -2.408 ----- RESID 33 (I): -1.739 0.243 ----- -2.026 -0.376 ----- RESID 34 (A): -1.237 0.099 ----- -2.088 -1.289 ----- RESID 35 (L): -1.359 0.270 ----- -1.669 -0.945 ----- RESID 36 (L): 2.694 0.040 ----- -1.718 -1.539 ----- RESID 37 (K): -2.374 0.174 ----- -1.322 -1.616 ----- RESID 38 (D): -0.409 -0.259 ----- -1.219 -1.236 ----- RESID 39 (D): -1.634 -0.373 ----- -2.012 -5.478 ----- RESID 40 (G): -1.260 ----- ----- -1.604 ----- ----- RESID 41 (E): -7.281 -0.180 ----- -0.550 1.704 ----- RESID 42 (T): 4.799 -0.345 ----- -0.285 -3.899 ----- RESID 43 (E): 4.147 0.424 ----- -2.913 -2.533 ----- RESID 44 (Q): 2.401 -0.179 ----- -2.885 -4.125 ----- RESID 45 (T): -0.195 0.260 ----- -3.593 -2.817 ----- RESID 46 (F): -1.151 -0.162 ----- -3.100 -3.906 ----- RESID 47 (P): ----- -0.114 ----- -2.761 -1.868 ----- RESID 48 (F): 2.407 0.103 ----- -1.551 -4.584 ----- RESID 49 (T): -5.064 -0.594 ----- -1.324 -4.535 ----- RESID 50 (R): -1.005 -1.782 ----- -2.785 -1.666 ----- RESID 51 (E): 3.175 0.010 ----- -2.795 -4.958 ----- RESID 52 (K): 1.486 -0.258 ----- -2.293 -1.256 ----- RESID 53 (W): -6.946 -0.405 ----- -2.920 -1.958 ----- RESID 54 (A): 3.194 -0.146 ----- -3.159 -4.280 ----- RESID 55 (L): -1.508 -0.859 ----- -2.177 -3.139 ----- RESID 56 (L): 5.267 -0.154 ----- -2.144 -3.951 ----- RESID 57 (D): -1.188 -0.357 ----- -3.170 -2.532 ----- RESID 58 (E): -1.786 -0.313 ----- -3.505 -2.534 ----- RESID 59 (E): -0.410 -0.291 ----- -3.305 -2.986 ----- RESID 60 (T): 0.216 -0.403 ----- -2.543 -3.593 ----- RESID 61 (L): -1.620 -0.632 ----- -3.543 -1.737 ----- RESID 62 (K): -1.385 -0.267 ----- -2.189 -3.737 ----- RESID 63 (E): 3.128 -0.344 ----- -1.843 -2.188 ----- RESID 64 (G): 0.679 ----- ----- -1.642 ----- ----- RESID 65 (R): -1.215 -0.108 ----- -2.705 -1.534 ----- RESID 66 (T): 1.356 -0.037 ----- -2.077 -1.365 ----- RESID 67 (T): 2.665 0.089 ----- -2.669 -2.875 ----- RESID 68 (E): -0.580 0.000 ----- -3.494 -2.793 ----- RESID 69 (E): 3.024 -0.213 ----- -2.163 -2.532 ----- RESID 70 (E): -1.162 -0.324 ----- -1.532 -3.758 ----- RESID 71 (G): -0.286 ----- ----- -2.100 ----- ----- RESID 72 (G): 0.304 ----- ----- -2.570 ----- ----- RESID 73 (T): -3.147 0.234 ----- -2.777 -1.219 ----- RESID 74 (Y): 1.848 -0.151 ----- -2.310 -1.556 ----- RESID 75 (I): 3.486 0.008 ----- -2.604 -3.044 ----- RESID 76 (S): 0.029 -0.307 ----- -3.511 -3.485 ----- RESID 77 (H): 0.361 0.610 ----- -3.517 -3.892 ----- RESID 78 (F): 1.760 0.284 ----- -1.637 -4.278 ----- RESID 79 (T): 4.059 -0.284 ----- -2.175 -4.245 ----- RESID 80 (V): 0.974 -0.171 ----- -1.075 -2.088 ----- RESID 81 (N): 4.680 0.047 ----- -4.131 -3.289 ----- RESID 82 (E): -1.646 -0.131 ----- -1.419 -4.968 ----- RESID 83 (P): ----- -0.288 ----- -1.035 -2.767 ----- RESID 84 (A): -5.030 0.316 ----- -3.869 -2.491 ----- RESID 85 (H): 0.681 0.237 ----- -2.526 -3.291 ----- RESID 86 (K): 0.425 0.271 ----- -3.420 -2.501 ----- RESID 87 (E): 1.969 0.218 ----- -2.020 -5.097 ----- RESID 88 (F): 5.057 -0.129 ----- -3.652 -1.941 ----- RESID 89 (E): 0.914 0.071 ----- -3.110 -2.130 ----- RESID 90 (A): -2.894 0.176 ----- -2.717 -0.931 ----- RESID 91 (G): -1.973 ----- ----- -2.261 ----- ----- RESID 92 (Y): -0.096 -0.620 ----- -4.202 -3.559 ----- RESID 93 (D): -0.422 -0.154 ----- -2.887 -2.853 ----- RESID 94 (E): -0.044 -0.092 ----- -2.631 -4.053 ----- RESID 95 (S): 0.104 0.054 ----- -3.049 -2.542 ----- RESID 96 (E): 2.440 -0.409 ----- -1.373 -3.276 ----- RESID 97 (P): ----- -0.091 ----- -1.206 -2.635 ----- RESID 98 (S): 5.487 -0.053 ----- -0.826 -4.341 ----- RESID 99 (L): -2.166 0.002 ----- -3.024 0.125 ----- RESID 100 (R): -0.946 0.420 ----- -2.551 -1.573 ----- RESID 101 (V): -1.413 0.244 ----- -2.004 -0.268 ----- RESID 102 (V): 0.008 0.627 ----- -3.869 -1.796 ----- RESID 103 (F): -1.050 0.651 ----- -3.857 -2.755 ----- RESID 104 (E): -0.165 -0.007 ----- -1.789 -2.119 ----- RESID 105 (L): 3.748 -0.608 ----- -2.510 -4.484 ----- RESID 106 (T): 2.240 -0.111 ----- -3.080 -3.472 ----- RESID 107 (D): 3.207 -0.126 ----- -2.289 -3.205 ----- RESID 108 (G): 0.309 ----- ----- -1.866 ----- ----- RESID 109 (K): -1.272 -0.119 ----- -2.722 1.120 ----- RESID 110 (W): -4.927 -0.281 ----- -2.884 -4.889 ----- RESID 111 (Y): -1.076 -0.138 ----- -2.253 0.202 ----- RESID 112 (V): -2.392 -0.105 ----- -4.928 -1.530 ----- RESID 113 (T): -0.755 -0.009 ----- -3.772 -3.940 ----- RESID 114 (D): -0.653 0.249 ----- -2.664 -3.879 ----- RESID 115 (C): 0.469 0.199 ----- -3.285 -1.704 ----- RESID 116 (Y): 1.333 -0.105 ----- -2.901 -3.254 ----- RESID 117 (N): 1.626 -0.556 ----- -2.457 -2.413 ----- RESID 118 (D): -0.011 -0.419 ----- -2.893 -1.541 ----- RESID 119 (W): 2.383 -0.071 ----- -0.060 -2.390 ----- RESID 120 (Y): 1.147 0.195 ----- ----- -2.277 ----- RESID 121 (N): -3.389 -0.028 ----- -0.649 -2.735 ----- RESID 122 (F): -1.871 0.422 ----- -3.855 -2.156 ----- RESID 123 (D): -2.685 -0.015 ----- -3.882 -2.546 ----- RESID 124 (L): 6.113 -0.476 ----- 0.323 -3.165 ----- RESID 125 (P): ----- 0.067 ----- -2.312 -2.765 ----- RESID 126 (I): 3.056 0.049 ----- -1.698 -1.582 ----- RESID 127 (N): 1.382 0.063 ----- -3.084 -3.429 ----- RESID 128 (E): -0.883 0.122 ----- -2.686 -2.295 ----- RESID 129 (L): 2.149 -0.027 ----- -2.107 -3.303 ----- RESID 130 (E): 2.003 -0.271 ----- -0.886 -3.548 ----- RESID 131 (E): 0.130 -0.251 ----- -2.442 -3.493 ----- RESID 132 (T): 3.155 0.454 ----- -1.659 -3.413 ----- RESID 133 (I): 1.196 -0.198 ----- -2.406 -1.610 ----- RESID 134 (Q): -0.728 -0.128 ----- -2.176 -2.684 ----- RESID 135 (A): 2.459 -0.191 ----- -2.095 -3.074 ----- RESID 136 (V): 4.709 -0.368 ----- -2.176 -1.613 ----- RESID 137 (Q): 1.285 -0.108 ----- -1.774 -3.204 ----- RESID 138 (E): -0.154 0.054 ----- -2.717 -2.672 ----- RESID 139 (E): 2.906 0.097 ----- -2.439 -3.472 ----- RESID 140 (N): 2.456 -0.084 ----- -4.043 -3.822 ----- RESID 141 (K): 0.360 -0.036 ----- -2.547 -2.655 ----- RESID 142 (A): -1.106 0.040 ----- -2.716 -3.061 ----- RESID 143 (F): 0.625 0.068 ----- -2.421 -2.993 ----- RESID 144 (E): -0.076 -0.453 ----- -2.398 -2.099 ----- RESID 145 (E): -3.519 -0.268 ----- -2.557 -2.530 ----- RESID 146 (L): -1.130 -0.477 ----- -2.465 -2.764 ----- RESID 147 (H): -2.762 0.098 ----- -4.492 -5.413 ----- DATA CS_STAT_INFO N RMS: 2.561 ppm Count: 140 Average Difference: -0.260 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 140 Average Difference: 0.118 +/- 0.316 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: 2.662 ppm Count: 145 Average Difference: 2.472 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 2.970 ppm Count: 140 Average Difference: 2.709 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 123.082 0.592 RESID 2 (A): HA 4.262 4.262 4.921 -0.659 RESID 2 (A): CA 49.905 49.905 52.733 -2.828 RESID 2 (A): CB 16.707 16.707 20.200 -3.493 RESID 3 (E): N 120.007 120.007 119.776 0.231 RESID 3 (E): HA 4.182 4.182 4.506 -0.324 RESID 3 (E): CA 53.993 53.993 56.175 -2.182 RESID 3 (E): CB 27.379 27.379 32.483 -5.104 RESID 4 (E): N 121.709 121.709 123.553 -1.844 RESID 4 (E): HA 4.288 4.288 4.760 -0.472 RESID 4 (E): CA 53.126 53.126 54.884 -1.758 RESID 4 (E): CB 28.453 28.453 31.929 -3.476 RESID 5 (E): N 124.201 124.201 122.211 1.990 RESID 5 (E): HA 4.069 4.069 4.387 -0.318 RESID 5 (E): CA 54.491 54.491 56.409 -1.918 RESID 5 (E): CB 30.450 30.450 31.266 -0.816 RESID 6 (D): N 127.838 127.838 124.361 3.477 RESID 6 (D): HA 4.667 4.667 4.828 -0.161 RESID 6 (D): CA 51.768 51.768 53.122 -1.354 RESID 6 (D): CB 40.407 40.407 42.711 -2.304 RESID 7 (F): N 129.423 129.423 126.022 3.401 RESID 7 (F): HA 3.372 3.372 3.812 -0.440 RESID 7 (F): CA 60.165 60.165 60.017 0.148 RESID 7 (F): CB 36.506 36.506 39.064 -2.558 RESID 8 (K): N 117.736 117.736 119.529 -1.793 RESID 8 (K): HA 3.485 3.485 3.968 -0.483 RESID 8 (K): CA 57.322 57.322 59.379 -2.057 RESID 8 (K): CB 28.874 28.874 33.025 -4.151 RESID 9 (T): N 117.018 117.018 116.531 0.487 RESID 9 (T): HA 3.747 3.747 4.060 -0.313 RESID 9 (T): CA 63.682 63.682 66.561 -2.879 RESID 9 (T): CB 65.715 65.715 68.818 -3.103 RESID 10 (F): N 123.333 123.333 121.433 1.900 RESID 10 (F): HA 4.082 4.082 4.651 -0.569 RESID 10 (F): CA 57.766 57.766 59.834 -2.068 RESID 10 (F): CB 34.910 34.910 37.955 -3.045 RESID 11 (L): N 121.781 121.781 121.769 0.012 RESID 11 (L): HA 2.811 2.811 2.833 -0.022 RESID 11 (L): CA 54.264 54.264 57.146 -2.882 RESID 11 (L): CB 38.576 38.576 40.423 -1.847 RESID 12 (Q): N 117.748 117.748 116.711 1.037 RESID 12 (Q): HA 3.703 3.703 4.039 -0.336 RESID 12 (Q): CA 55.871 55.871 58.776 -2.905 RESID 12 (Q): CB 25.433 25.433 28.291 -2.858 RESID 13 (K): N 120.826 120.826 119.420 1.406 RESID 13 (K): HA 3.479 3.479 3.845 -0.366 RESID 13 (K): CA 56.725 56.725 58.545 -1.820 RESID 13 (K): CB 29.277 29.277 31.467 -2.190 RESID 14 (F): N 120.031 120.031 120.168 -0.137 RESID 14 (F): HA 3.951 3.951 4.536 -0.585 RESID 14 (F): CA 59.834 59.834 60.738 -0.904 RESID 14 (F): CB 38.029 38.029 39.280 -1.251 RESID 15 (T): N 102.008 102.008 108.686 -6.678 RESID 15 (T): HA 4.125 4.125 4.235 -0.110 RESID 15 (T): CA 59.674 59.674 62.885 -3.211 RESID 15 (T): CB 67.186 67.186 69.375 -2.189 RESID 16 (S): N 111.888 111.888 117.413 -5.525 RESID 16 (S): HA 4.149 4.149 4.880 -0.731 RESID 16 (S): CA 55.591 55.591 58.340 -2.749 RESID 16 (S): CB 62.059 62.059 63.482 -1.423 RESID 17 (S): N 115.534 115.534 116.829 -1.295 RESID 17 (S): HA 4.593 4.593 4.764 -0.171 RESID 17 (S): CA 53.397 53.397 58.926 -5.529 RESID 17 (S): CB 61.210 61.210 63.853 -2.643 RESID 18 (A): N 133.743 133.743 132.002 1.741 RESID 18 (A): HA 3.910 3.910 4.213 -0.303 RESID 18 (A): CA 52.774 52.774 55.568 -2.794 RESID 18 (A): CB 17.629 17.629 19.073 -1.444 RESID 19 (S): N 111.663 111.663 115.064 -3.401 RESID 19 (S): HA 4.226 4.226 4.322 -0.096 RESID 19 (S): CA 58.790 58.790 62.648 -3.858 RESID 19 (S): CB 59.603 59.603 63.054 -3.451 RESID 20 (F): N 124.209 124.209 122.273 1.936 RESID 20 (F): HA 4.178 4.178 4.199 -0.021 RESID 20 (F): CA 58.727 58.727 61.166 -2.439 RESID 20 (F): CB 36.641 36.641 39.378 -2.737 RESID 21 (Q): N 122.127 122.127 117.392 4.735 RESID 21 (Q): HA 3.329 3.329 3.992 -0.663 RESID 21 (Q): CA 57.559 57.559 58.807 -1.248 RESID 21 (Q): CB 24.851 24.851 27.578 -2.727 RESID 22 (Y): N 113.029 113.029 121.621 -8.592 RESID 22 (Y): HA 4.001 4.001 3.934 0.067 RESID 22 (Y): CA 59.862 59.862 60.445 -0.583 RESID 22 (Y): CB 36.171 36.171 37.823 -1.652 RESID 23 (S): N 113.015 113.015 113.523 -0.508 RESID 23 (S): HA 4.448 4.448 4.344 0.104 RESID 23 (S): CA 57.971 57.971 60.685 -2.714 RESID 23 (S): CB 60.566 60.566 62.438 -1.872 RESID 24 (R): N 121.083 121.083 118.180 2.903 RESID 24 (R): HA 4.618 4.618 4.538 0.080 RESID 24 (R): CA 50.270 50.270 54.873 -4.603 RESID 24 (R): CB 27.106 27.106 30.443 -3.337 RESID 25 (I): N 118.505 118.505 120.377 -1.872 RESID 25 (I): HA 4.285 4.285 4.621 -0.336 RESID 25 (I): CA 57.702 57.702 60.620 -2.918 RESID 25 (I): CB 37.212 37.212 38.712 -1.500 RESID 26 (K): N 128.193 128.193 128.119 0.074 RESID 26 (K): HA 4.215 4.215 4.030 0.185 RESID 26 (K): CA 51.924 51.924 57.442 -5.518 RESID 26 (K): CB 28.959 28.959 33.315 -4.356 RESID 27 (F): N 120.181 120.181 116.153 4.028 RESID 27 (F): HA 4.418 4.418 5.008 -0.590 RESID 27 (F): CA 54.199 54.199 54.721 -0.522 RESID 27 (F): CB 37.893 37.893 39.069 -1.176 RESID 28 (P): HA 4.837 4.837 4.794 0.043 RESID 28 (P): CA 59.214 59.214 62.937 -3.723 RESID 28 (P): CB 31.351 31.351 33.349 -1.998 RESID 29 (L): N 119.900 119.900 119.284 0.616 RESID 29 (L): HA 4.161 4.161 4.635 -0.474 RESID 29 (L): CA 52.321 52.321 54.196 -1.875 RESID 29 (L): CB 38.895 38.895 44.138 -5.243 RESID 30 (K): N 118.355 118.355 118.527 -0.172 RESID 30 (K): HA 3.898 3.898 4.365 -0.467 RESID 30 (K): CA 57.617 57.617 56.248 1.369 RESID 30 (K): CB 30.548 30.548 33.453 -2.905 RESID 31 (S): N 115.800 115.800 116.647 -0.847 RESID 31 (S): HA 4.955 4.955 4.674 0.281 RESID 31 (S): CA 53.576 53.576 56.052 -2.476 RESID 31 (S): CB 58.994 58.994 63.333 -4.338 RESID 32 (P): HA 4.838 4.838 3.945 0.893 RESID 32 (P): CA 59.702 59.702 62.550 -2.848 RESID 32 (P): CB 30.240 30.240 32.279 -2.039 RESID 33 (I): N 121.187 121.187 122.535 -1.348 RESID 33 (I): HA 4.159 4.159 4.365 -0.206 RESID 33 (I): CA 59.546 59.546 60.958 -1.411 RESID 33 (I): CB 37.204 37.204 37.594 -0.390 RESID 34 (A): N 131.192 131.192 132.289 -1.097 RESID 34 (A): HA 5.175 5.175 4.898 0.277 RESID 34 (A): CA 48.478 48.478 50.781 -2.303 RESID 34 (A): CB 18.696 18.696 20.328 -1.632 RESID 35 (L): N 121.586 121.586 123.439 -1.853 RESID 35 (L): HA 4.931 4.931 4.311 0.620 RESID 35 (L): CA 50.371 50.371 53.158 -2.787 RESID 35 (L): CB 43.103 43.103 44.962 -1.859 RESID 36 (L): N 121.259 121.259 123.053 -1.794 RESID 36 (L): HA 4.667 4.667 4.348 0.319 RESID 36 (L): CA 51.624 51.624 53.834 -2.210 RESID 36 (L): CB 41.877 41.877 42.185 -0.308 RESID 37 (K): N 119.341 119.341 122.302 -2.961 RESID 37 (K): HA 4.308 4.308 4.161 0.147 RESID 37 (K): CA 54.143 54.143 56.310 -2.167 RESID 37 (K): CB 31.174 31.174 33.123 -1.949 RESID 38 (D): N 119.720 119.720 119.326 0.394 RESID 38 (D): HA 4.298 4.298 4.434 -0.136 RESID 38 (D): CA 53.519 53.519 55.342 -1.823 RESID 38 (D): CB 37.584 37.584 40.377 -2.793 RESID 39 (D): N 116.408 116.408 118.920 -2.512 RESID 39 (D): HA 4.361 4.361 4.604 -0.243 RESID 39 (D): CA 51.506 51.506 53.132 -1.626 RESID 39 (D): CB 37.297 37.297 40.587 -3.290 RESID 40 (G): N 108.598 108.598 110.340 -1.742 RESID 40 (G): CA 43.584 43.584 46.257 -2.673 RESID 41 (E): N 117.861 117.861 120.592 -2.731 RESID 41 (E): HA 4.450 4.450 4.516 -0.066 RESID 41 (E): CA 54.511 54.511 54.345 0.166 RESID 41 (E): CB 30.945 30.945 30.210 0.735 RESID 42 (T): N 119.928 119.928 116.360 3.568 RESID 42 (T): HA 4.194 4.194 4.221 -0.027 RESID 42 (T): CA 60.176 60.176 62.514 -2.338 RESID 42 (T): CB 66.163 66.163 69.683 -3.520 RESID 43 (E): N 125.102 125.102 122.948 2.154 RESID 43 (E): HA 4.893 4.893 4.508 0.385 RESID 43 (E): CA 53.090 53.090 55.806 -2.716 RESID 43 (E): CB 29.061 29.061 29.924 -0.863 RESID 44 (Q): N 124.959 124.959 124.023 0.936 RESID 44 (Q): HA 4.462 4.462 4.622 -0.160 RESID 44 (Q): CA 52.126 52.126 55.401 -3.275 RESID 44 (Q): CB 29.176 29.176 31.733 -2.557 RESID 45 (T): N 113.767 113.767 114.117 -0.350 RESID 45 (T): HA 5.634 5.634 5.386 0.248 RESID 45 (T): CA 56.385 56.385 60.200 -3.815 RESID 45 (T): CB 68.822 68.822 71.637 -2.815 RESID 46 (F): N 120.057 120.057 120.090 -0.033 RESID 46 (F): HA 4.805 4.805 5.034 -0.229 RESID 46 (F): CA 51.951 51.951 55.789 -3.838 RESID 46 (F): CB 38.493 38.493 42.965 -4.472 RESID 47 (P): HA 4.373 4.373 4.189 0.184 RESID 47 (P): CA 60.066 60.066 62.471 -2.405 RESID 47 (P): CB 29.969 29.969 31.915 -1.946 RESID 48 (F): N 129.118 129.118 116.208 12.910 RESID 48 (F): HA 4.716 4.716 4.983 -0.267 RESID 48 (F): CA 53.642 53.642 56.044 -2.402 RESID 48 (F): CB 34.495 34.495 39.743 -5.248 RESID 49 (T): N 113.109 113.109 113.646 -0.537 RESID 49 (T): HA 4.297 4.297 4.702 -0.405 RESID 49 (T): CA 58.197 58.197 59.522 -1.325 RESID 49 (T): CB 66.854 66.854 71.735 -4.881 RESID 50 (R): N 119.044 119.044 120.523 -1.479 RESID 50 (R): HA 2.456 2.456 4.266 -1.810 RESID 50 (R): CA 56.521 56.521 58.928 -2.407 RESID 50 (R): CB 28.315 28.315 29.999 -1.684 RESID 51 (E): N 120.630 120.630 116.241 4.389 RESID 51 (E): HA 4.196 4.196 4.092 0.104 RESID 51 (E): CA 54.701 54.701 57.972 -3.271 RESID 51 (E): CB 24.324 24.324 29.349 -5.025 RESID 52 (K): N 115.141 115.141 112.078 3.063 RESID 52 (K): HA 4.292 4.292 4.522 -0.230 RESID 52 (K): CA 53.187 53.187 55.544 -2.357 RESID 52 (K): CB 31.194 31.194 32.464 -1.270 RESID 53 (W): N 117.588 117.588 124.006 -6.418 RESID 53 (W): HA 4.282 4.282 4.584 -0.302 RESID 53 (W): CA 56.561 56.561 57.968 -1.407 RESID 53 (W): CB 28.574 28.574 30.392 -1.818 RESID 54 (A): N 131.231 131.231 129.043 2.188 RESID 54 (A): HA 4.222 4.222 4.439 -0.217 RESID 54 (A): CA 47.138 47.138 50.277 -3.139 RESID 54 (A): CB 16.566 16.566 19.930 -3.364 RESID 55 (L): N 122.229 122.229 127.295 -5.066 RESID 55 (L): HA 3.636 3.636 4.092 -0.456 RESID 55 (L): CA 52.591 52.591 55.823 -3.232 RESID 55 (L): CB 38.885 38.885 42.239 -3.354 RESID 56 (L): N 124.239 124.239 120.670 3.569 RESID 56 (L): HA 4.376 4.376 4.417 -0.041 RESID 56 (L): CA 51.116 51.116 53.330 -2.213 RESID 56 (L): CB 42.152 42.152 44.907 -2.755 RESID 57 (D): N 118.843 118.843 116.847 1.996 RESID 57 (D): HA 4.780 4.780 4.889 -0.109 RESID 57 (D): CA 48.825 48.825 52.786 -3.962 RESID 57 (D): CB 40.656 40.656 43.639 -2.983 RESID 58 (E): N 118.066 118.066 120.665 -2.599 RESID 58 (E): HA 3.732 3.732 3.926 -0.194 RESID 58 (E): CA 56.148 56.148 60.071 -3.923 RESID 58 (E): CB 27.179 27.179 29.627 -2.448 RESID 59 (E): N 116.745 116.745 116.013 0.732 RESID 59 (E): HA 3.867 3.867 4.127 -0.260 RESID 59 (E): CA 55.484 55.484 58.684 -3.200 RESID 59 (E): CB 26.612 26.612 28.257 -1.645 RESID 60 (T): N 116.240 116.240 116.785 -0.545 RESID 60 (T): HA 3.840 3.840 4.245 -0.405 RESID 60 (T): CA 63.401 63.401 65.979 -2.578 RESID 60 (T): CB 65.583 65.583 69.064 -3.481 RESID 61 (L): N 119.699 119.699 118.752 0.947 RESID 61 (L): HA 3.711 3.711 3.796 -0.085 RESID 61 (L): CA 50.367 50.367 53.292 -2.925 RESID 61 (L): CB 37.650 37.650 38.861 -1.211 RESID 62 (K): N 119.750 119.750 120.819 -1.069 RESID 62 (K): HA 4.357 4.357 4.526 -0.169 RESID 62 (K): CA 52.658 52.658 55.065 -2.407 RESID 62 (K): CB 32.102 32.102 34.887 -2.785 RESID 63 (E): N 123.316 123.316 119.611 3.705 RESID 63 (E): HA 4.298 4.298 4.947 -0.649 RESID 63 (E): CA 53.975 53.975 55.689 -1.714 RESID 63 (E): CB 28.396 28.396 30.400 -2.004 RESID 64 (G): N 111.768 111.768 112.944 -1.176 RESID 64 (G): CA 43.464 43.464 45.745 -2.281 RESID 65 (R): N 119.868 119.868 118.903 0.965 RESID 65 (R): HA 5.097 5.097 5.159 -0.062 RESID 65 (R): CA 52.906 52.906 55.058 -2.152 RESID 65 (R): CB 30.411 30.411 33.941 -3.530 RESID 66 (T): N 119.750 119.750 114.774 4.976 RESID 66 (T): HA 4.633 4.633 4.846 -0.213 RESID 66 (T): CA 58.475 58.475 61.157 -2.682 RESID 66 (T): CB 68.567 68.567 71.658 -3.091 RESID 67 (T): N 120.448 120.448 115.755 4.693 RESID 67 (T): HA 4.693 4.693 5.160 -0.467 RESID 67 (T): CA 59.214 59.214 60.727 -1.513 RESID 67 (T): CB 67.414 67.414 71.021 -3.607 RESID 68 (E): N 125.400 125.400 122.794 2.606 RESID 68 (E): HA 4.387 4.387 4.570 -0.183 RESID 68 (E): CA 52.859 52.859 54.790 -1.931 RESID 68 (E): CB 28.036 28.036 32.026 -3.990 RESID 69 (E): N 123.427 123.427 122.086 1.341 RESID 69 (E): HA 4.000 4.000 4.248 -0.248 RESID 69 (E): CA 56.050 56.050 58.049 -1.999 RESID 69 (E): CB 27.102 27.102 29.942 -2.840 RESID 70 (E): N 117.356 117.356 116.348 1.008 RESID 70 (E): HA 4.162 4.162 4.452 -0.290 RESID 70 (E): CA 54.531 54.531 56.206 -1.675 RESID 70 (E): CB 26.435 26.435 29.283 -2.848 RESID 71 (G): N 107.407 107.407 108.780 -1.373 RESID 71 (G): CA 42.704 42.704 44.758 -2.054 RESID 72 (G): N 109.557 109.557 107.941 1.616 RESID 72 (G): CA 42.340 42.340 45.034 -2.694 RESID 73 (T): N 118.184 118.184 119.099 -0.915 RESID 73 (T): HA 4.857 4.857 4.736 0.121 RESID 73 (T): CA 59.730 59.730 63.507 -3.777 RESID 73 (T): CB 67.574 67.574 68.246 -0.672 RESID 74 (Y): N 131.149 131.149 129.204 1.945 RESID 74 (Y): HA 4.168 4.168 3.980 0.188 RESID 74 (Y): CA 55.312 55.312 56.941 -1.629 RESID 74 (Y): CB 37.758 37.758 39.560 -1.802 RESID 75 (I): N 129.048 129.048 125.623 3.425 RESID 75 (I): HA 4.448 4.448 4.099 0.349 RESID 75 (I): CA 57.779 57.779 59.912 -2.133 RESID 75 (I): CB 38.479 38.479 40.919 -2.441 RESID 76 (S): N 121.904 121.904 118.486 3.418 RESID 76 (S): HA 5.030 5.030 5.046 -0.016 RESID 76 (S): CA 53.413 53.413 57.440 -4.027 RESID 76 (S): CB 61.927 61.927 64.766 -2.839 RESID 77 (H): N 118.440 118.440 119.250 -0.810 RESID 77 (H): HA 5.014 5.014 4.858 0.156 RESID 77 (H): CA 50.688 50.688 54.099 -3.412 RESID 77 (H): CB 27.929 27.929 31.618 -3.689 RESID 78 (F): N 120.652 120.652 117.328 3.324 RESID 78 (F): HA 5.173 5.173 5.487 -0.314 RESID 78 (F): CA 56.232 56.232 56.222 0.010 RESID 78 (F): CB 35.559 35.559 40.922 -5.362 RESID 79 (T): N 117.865 117.865 112.051 5.814 RESID 79 (T): HA 3.776 3.776 4.034 -0.258 RESID 79 (T): CA 59.561 59.561 61.830 -2.269 RESID 79 (T): CB 64.685 64.685 69.107 -4.422 RESID 80 (V): N 121.160 121.160 121.278 -0.118 RESID 80 (V): HA 4.068 4.068 4.315 -0.247 RESID 80 (V): CA 59.899 59.899 61.079 -1.180 RESID 80 (V): CB 32.895 32.895 34.044 -1.149 RESID 81 (N): N 128.181 128.181 127.223 0.958 RESID 81 (N): HA 4.875 4.875 5.031 -0.156 RESID 81 (N): CA 49.074 49.074 52.731 -3.657 RESID 81 (N): CB 36.209 36.209 38.529 -2.320 RESID 82 (E): N 121.769 121.769 122.258 -0.489 RESID 82 (E): HA 4.781 4.781 4.745 0.036 RESID 82 (E): CA 51.861 51.861 53.041 -1.180 RESID 82 (E): CB 27.038 27.038 30.421 -3.383 RESID 83 (P): HA 4.209 4.209 4.412 -0.203 RESID 83 (P): CA 63.451 63.451 64.690 -1.239 RESID 83 (P): CB 29.466 29.466 32.347 -2.881 RESID 84 (A): N 113.294 113.294 117.221 -3.927 RESID 84 (A): HA 4.676 4.676 4.182 0.494 RESID 84 (A): CA 47.925 47.925 51.837 -3.912 RESID 84 (A): CB 17.610 17.610 19.851 -2.241 RESID 85 (H): N 119.622 119.622 118.976 0.646 RESID 85 (H): HA 5.579 5.579 5.288 0.291 RESID 85 (H): CA 52.829 52.829 55.559 -2.731 RESID 85 (H): CB 28.755 28.755 30.331 -1.576 RESID 86 (K): N 124.978 124.978 125.713 -0.735 RESID 86 (K): HA 5.010 5.010 4.676 0.334 RESID 86 (K): CA 51.323 51.323 54.500 -3.177 RESID 86 (K): CB 34.290 34.290 37.089 -2.799 RESID 87 (E): N 119.737 119.737 117.469 2.268 RESID 87 (E): HA 5.601 5.601 5.348 0.253 RESID 87 (E): CA 52.704 52.704 54.778 -2.074 RESID 87 (E): CB 29.281 29.281 33.776 -4.495 RESID 88 (F): N 125.272 125.272 121.028 4.244 RESID 88 (F): HA 4.715 4.715 5.578 -0.863 RESID 88 (F): CA 53.663 53.663 56.828 -3.165 RESID 88 (F): CB 41.463 41.463 43.540 -2.077 RESID 89 (E): N 125.171 125.171 125.405 -0.234 RESID 89 (E): HA 5.310 5.310 5.438 -0.128 RESID 89 (E): CA 51.795 51.795 54.504 -2.709 RESID 89 (E): CB 32.550 32.550 34.887 -2.337 RESID 90 (A): N 123.704 123.704 124.013 -0.309 RESID 90 (A): HA 5.367 5.367 4.955 0.412 RESID 90 (A): CA 46.881 46.881 50.361 -3.480 RESID 90 (A): CB 21.262 21.262 22.413 -1.151 RESID 91 (G): N 106.808 106.808 107.907 -1.099 RESID 91 (G): CA 43.188 43.188 45.824 -2.636 RESID 92 (Y): N 118.939 118.939 119.400 -0.461 RESID 92 (Y): HA 4.733 4.733 5.102 -0.369 RESID 92 (Y): CA 54.409 54.409 58.928 -4.519 RESID 92 (Y): CB 36.373 36.373 40.231 -3.858 RESID 93 (D): N 121.558 121.558 121.584 -0.026 RESID 93 (D): HA 4.314 4.314 4.480 -0.166 RESID 93 (D): CA 52.738 52.738 55.775 -3.037 RESID 93 (D): CB 39.069 39.069 41.524 -2.455 RESID 94 (E): N 119.338 119.338 121.541 -2.203 RESID 94 (E): HA 3.931 3.931 4.078 -0.147 RESID 94 (E): CA 55.269 55.269 58.001 -2.732 RESID 94 (E): CB 25.439 25.439 28.984 -3.545 RESID 95 (S): N 113.672 113.672 114.336 -0.664 RESID 95 (S): HA 4.725 4.725 4.691 0.034 RESID 95 (S): CA 54.583 54.583 57.701 -3.118 RESID 95 (S): CB 62.698 62.698 64.999 -2.301 RESID 96 (E): N 122.863 122.863 121.685 1.178 RESID 96 (E): HA 4.432 4.432 4.603 -0.171 RESID 96 (E): CA 52.332 52.332 54.690 -2.358 RESID 96 (E): CB 26.104 26.104 28.986 -2.882 RESID 97 (P): HA 4.389 4.389 4.587 -0.198 RESID 97 (P): CA 61.454 61.454 62.553 -1.099 RESID 97 (P): CB 29.668 29.668 32.644 -2.976 RESID 98 (S): N 118.366 118.366 113.428 4.938 RESID 98 (S): HA 4.615 4.615 4.707 -0.092 RESID 98 (S): CA 57.502 57.502 58.585 -1.083 RESID 98 (S): CB 61.792 61.792 65.635 -3.843 RESID 99 (L): N 121.485 121.485 121.423 0.062 RESID 99 (L): HA 5.180 5.180 5.050 0.130 RESID 99 (L): CA 51.593 51.593 55.034 -3.441 RESID 99 (L): CB 43.908 43.908 46.312 -2.405 RESID 100 (R): N 125.811 125.811 124.646 1.165 RESID 100 (R): HA 5.758 5.758 5.487 0.271 RESID 100 (R): CA 52.224 52.224 55.004 -2.780 RESID 100 (R): CB 31.740 31.740 34.658 -2.918 RESID 101 (V): N 124.952 124.952 125.958 -1.006 RESID 101 (V): HA 4.517 4.517 4.462 0.055 RESID 101 (V): CA 59.407 59.407 61.389 -1.982 RESID 101 (V): CB 33.087 33.087 33.811 -0.724 RESID 102 (V): N 126.668 126.668 127.163 -0.495 RESID 102 (V): HA 4.526 4.526 4.043 0.483 RESID 102 (V): CA 59.611 59.611 63.132 -3.521 RESID 102 (V): CB 30.749 30.749 32.797 -2.048 RESID 103 (F): N 124.322 124.322 125.753 -1.431 RESID 103 (F): HA 5.837 5.837 5.404 0.433 RESID 103 (F): CA 52.830 52.830 56.682 -3.852 RESID 103 (F): CB 40.252 40.252 43.105 -2.853 RESID 104 (E): N 120.891 120.891 121.409 -0.518 RESID 104 (E): HA 5.198 5.198 5.135 0.063 RESID 104 (E): CA 52.919 52.919 54.346 -1.427 RESID 104 (E): CB 32.665 32.665 34.313 -1.648 RESID 105 (L): N 127.838 127.838 124.134 3.704 RESID 105 (L): HA 3.930 3.930 4.899 -0.969 RESID 105 (L): CA 50.966 50.966 53.385 -2.419 RESID 105 (L): CB 39.839 39.839 43.977 -4.138 RESID 106 (T): N 123.343 123.343 122.649 0.694 RESID 106 (T): HA 4.314 4.314 4.547 -0.233 RESID 106 (T): CA 59.122 59.122 61.823 -2.701 RESID 106 (T): CB 68.330 68.330 70.584 -2.254 RESID 107 (D): N 128.035 128.035 123.408 4.627 RESID 107 (D): HA 4.167 4.167 4.228 -0.061 RESID 107 (D): CA 52.595 52.595 55.200 -2.605 RESID 107 (D): CB 37.152 37.152 40.696 -3.544 RESID 108 (G): N 101.908 101.908 101.773 0.135 RESID 108 (G): CA 43.613 43.613 45.297 -1.684 RESID 109 (K): N 120.810 120.810 120.938 -0.128 RESID 109 (K): HA 4.453 4.453 4.746 -0.293 RESID 109 (K): CA 51.965 51.965 54.180 -2.215 RESID 109 (K): CB 34.435 34.435 34.225 0.210 RESID 110 (W): N 120.865 120.865 125.120 -4.255 RESID 110 (W): HA 4.270 4.270 5.032 -0.762 RESID 110 (W): CA 54.864 54.864 57.125 -2.261 RESID 110 (W): CB 25.142 25.142 30.750 -5.607 RESID 111 (Y): N 114.452 114.452 117.203 -2.751 RESID 111 (Y): HA 5.183 5.183 5.533 -0.350 RESID 111 (Y): CA 53.665 53.665 56.211 -2.546 RESID 111 (Y): CB 40.644 40.644 41.069 -0.425 RESID 112 (V): N 120.454 120.454 120.269 0.185 RESID 112 (V): HA 4.283 4.283 4.797 -0.514 RESID 112 (V): CA 57.745 57.745 61.175 -3.430 RESID 112 (V): CB 30.303 30.303 33.995 -3.692 RESID 113 (T): N 114.151 114.151 113.094 1.057 RESID 113 (T): HA 4.544 4.544 4.673 -0.129 RESID 113 (T): CA 57.806 57.806 61.843 -4.037 RESID 113 (T): CB 66.437 66.437 70.685 -4.248 RESID 114 (D): N 119.295 119.295 121.711 -2.416 RESID 114 (D): HA 5.159 5.159 4.949 0.210 RESID 114 (D): CA 51.066 51.066 53.185 -2.119 RESID 114 (D): CB 41.002 41.002 44.945 -3.943 RESID 115 (C): N 121.495 121.495 118.525 2.970 RESID 115 (C): HA 5.385 5.385 5.218 0.167 RESID 115 (C): CA 54.221 54.221 57.344 -3.123 RESID 115 (C): CB 28.511 28.511 30.959 -2.447 RESID 116 (Y): N 127.613 127.613 124.076 3.537 RESID 116 (Y): HA 4.899 4.899 4.852 0.047 RESID 116 (Y): CA 55.090 55.090 57.783 -2.693 RESID 116 (Y): CB 39.100 39.100 41.968 -2.868 RESID 117 (N): N 126.273 126.273 124.734 1.539 RESID 117 (N): HA 4.670 4.670 4.870 -0.200 RESID 117 (N): CA 49.626 49.626 52.364 -2.738 RESID 117 (N): CB 39.486 39.486 41.645 -2.159 RESID 118 (D): N 124.842 124.842 122.283 2.559 RESID 118 (D): HA 4.060 4.060 4.361 -0.301 RESID 118 (D): CA 53.561 53.561 55.722 -2.161 RESID 118 (D): CB 38.607 38.607 40.499 -1.892 RESID 119 (W): N 121.403 121.403 118.448 2.955 RESID 119 (W): HA 4.004 4.004 4.144 -0.140 RESID 119 (W): CA 58.514 58.514 59.770 -1.256 RESID 119 (W): CB 27.109 27.109 29.517 -2.408 RESID 120 (Y): N 115.842 115.842 117.139 -1.297 RESID 120 (Y): HA 4.808 4.808 4.648 0.160 RESID 120 (Y): CB 34.971 34.971 37.343 -2.372 RESID 121 (N): N 115.229 115.229 118.401 -3.172 RESID 121 (N): HA 4.825 4.825 4.869 -0.044 RESID 121 (N): CA 50.580 50.580 51.751 -1.171 RESID 121 (N): CB 37.735 37.735 39.700 -1.965 RESID 122 (F): N 116.514 116.514 116.888 -0.374 RESID 122 (F): HA 4.692 4.692 4.612 0.080 RESID 122 (F): CA 56.903 56.903 58.013 -1.110 RESID 122 (F): CB 37.008 37.008 38.965 -1.956 RESID 123 (D): N 116.397 116.397 119.745 -3.348 RESID 123 (D): HA 4.629 4.629 4.902 -0.273 RESID 123 (D): CA 51.135 51.135 53.465 -2.330 RESID 123 (D): CB 38.284 38.284 41.931 -3.647 RESID 124 (L): N 127.948 127.948 122.211 5.737 RESID 124 (L): HA 4.380 4.380 4.974 -0.594 RESID 124 (L): CA 50.866 50.866 50.780 0.086 RESID 124 (L): CB 40.630 40.630 45.594 -4.964 RESID 125 (P): HA 4.526 4.526 4.743 -0.217 RESID 125 (P): CA 59.738 59.738 62.145 -2.407 RESID 125 (P): CB 29.914 29.914 32.349 -2.435 RESID 126 (I): N 124.581 124.581 124.494 0.087 RESID 126 (I): HA 3.522 3.522 3.442 0.080 RESID 126 (I): CA 62.994 62.994 64.498 -1.504 RESID 126 (I): CB 35.641 35.641 37.649 -2.008 RESID 127 (N): N 115.351 115.351 113.668 1.683 RESID 127 (N): HA 4.510 4.510 4.572 -0.062 RESID 127 (N): CA 52.066 52.066 54.922 -2.856 RESID 127 (N): CB 34.765 34.765 38.173 -3.408 RESID 128 (E): N 117.871 117.871 117.775 0.096 RESID 128 (E): HA 4.580 4.580 4.494 0.086 RESID 128 (E): CA 53.200 53.200 55.533 -2.333 RESID 128 (E): CB 27.574 27.574 29.526 -1.952 RESID 129 (L): N 125.598 125.598 122.728 2.870 RESID 129 (L): HA 3.929 3.929 3.993 -0.064 RESID 129 (L): CA 56.888 56.888 59.084 -2.196 RESID 129 (L): CB 38.579 38.579 41.909 -3.330 RESID 130 (E): N 118.323 118.323 117.151 1.172 RESID 130 (E): HA 3.805 3.805 3.979 -0.174 RESID 130 (E): CA 57.956 57.956 59.405 -1.449 RESID 130 (E): CB 25.754 25.754 29.270 -3.516 RESID 131 (E): N 119.505 119.505 118.775 0.730 RESID 131 (E): HA 4.003 4.003 4.410 -0.407 RESID 131 (E): CA 56.386 56.386 58.010 -1.624 RESID 131 (E): CB 26.260 26.260 29.971 -3.711 RESID 132 (T): N 120.951 120.951 118.530 2.421 RESID 132 (T): HA 4.446 4.446 4.125 0.321 RESID 132 (T): CA 65.573 65.573 67.568 -1.995 RESID 132 (T): CB 65.206 65.206 68.584 -3.377 RESID 133 (I): N 122.408 122.408 120.829 1.579 RESID 133 (I): HA 3.497 3.497 3.689 -0.192 RESID 133 (I): CA 62.995 62.995 65.513 -2.518 RESID 133 (I): CB 35.865 35.865 37.887 -2.022 RESID 134 (Q): N 117.338 117.338 119.406 -2.068 RESID 134 (Q): HA 3.833 3.833 3.963 -0.130 RESID 134 (Q): CA 56.392 56.392 58.818 -2.426 RESID 134 (Q): CB 25.301 25.301 27.600 -2.299 RESID 135 (A): N 124.525 124.525 123.684 0.841 RESID 135 (A): HA 4.047 4.047 4.119 -0.072 RESID 135 (A): CA 52.691 52.691 54.820 -2.129 RESID 135 (A): CB 15.340 15.340 18.461 -3.121 RESID 136 (V): N 122.904 122.904 118.165 4.739 RESID 136 (V): HA 2.608 2.608 2.754 -0.146 RESID 136 (V): CA 63.846 63.846 64.976 -1.130 RESID 136 (V): CB 28.638 28.638 30.434 -1.796 RESID 137 (Q): N 118.061 118.061 118.677 -0.616 RESID 137 (Q): HA 3.927 3.927 4.062 -0.135 RESID 137 (Q): CA 55.968 55.968 58.402 -2.434 RESID 137 (Q): CB 24.495 24.495 28.120 -3.625 RESID 138 (E): N 120.790 120.790 120.954 -0.164 RESID 138 (E): HA 4.045 4.045 3.966 0.080 RESID 138 (E): CA 56.867 56.867 59.654 -2.787 RESID 138 (E): CB 26.541 26.541 29.463 -2.922 RESID 139 (E): N 121.226 121.226 118.305 2.921 RESID 139 (E): HA 4.182 4.182 4.088 0.094 RESID 139 (E): CA 56.721 56.721 59.068 -2.347 RESID 139 (E): CB 25.841 25.841 29.640 -3.799 RESID 140 (N): N 120.529 120.529 118.724 1.805 RESID 140 (N): HA 4.458 4.458 4.467 -0.009 RESID 140 (N): CA 52.297 52.297 55.919 -3.622 RESID 140 (N): CB 34.807 34.807 38.228 -3.421 RESID 141 (K): N 121.169 121.169 119.194 1.975 RESID 141 (K): HA 4.064 4.064 4.348 -0.284 RESID 141 (K): CA 56.993 56.993 59.420 -2.427 RESID 141 (K): CB 29.629 29.629 31.904 -2.276 RESID 142 (A): N 120.854 120.854 121.408 -0.554 RESID 142 (A): HA 4.168 4.168 4.225 -0.057 RESID 142 (A): CA 52.204 52.204 54.211 -2.007 RESID 142 (A): CB 15.449 15.449 18.131 -2.682 RESID 143 (F): N 120.133 120.133 120.465 -0.332 RESID 143 (F): HA 4.181 4.181 4.327 -0.146 RESID 143 (F): CA 58.667 58.667 60.927 -2.260 RESID 143 (F): CB 36.480 36.480 40.200 -3.720 RESID 144 (E): N 118.965 118.965 119.657 -0.692 RESID 144 (E): HA 3.785 3.785 4.228 -0.443 RESID 144 (E): CA 56.663 56.663 58.770 -2.107 RESID 144 (E): CB 27.140 27.140 29.156 -2.016 RESID 145 (E): N 116.830 116.830 119.765 -2.935 RESID 145 (E): HA 3.916 3.916 4.168 -0.252 RESID 145 (E): CA 56.276 56.276 58.824 -2.548 RESID 145 (E): CB 27.198 27.198 29.777 -2.579 RESID 146 (L): N 116.089 116.089 116.480 -0.391 RESID 146 (L): HA 4.031 4.031 4.425 -0.394 RESID 146 (L): CA 52.862 52.862 54.870 -2.008 RESID 146 (L): CB 40.904 40.904 44.690 -3.786 RESID 147 (H): N 115.784 115.784 117.393 -1.609 RESID 147 (H): HA 5.004 5.004 4.818 0.186 RESID 147 (H): CA 48.853 48.853 53.080 -4.226 RESID 147 (H): CB 25.848 25.848 30.969 -5.121 N HA C CA CB H RESID 3 (E): 0.231 -0.324 ----- -2.182 -5.104 ----- RESID 4 (E): -1.844 -0.472 ----- -1.758 -3.476 ----- RESID 5 (E): 1.990 -0.318 ----- -1.918 -0.816 ----- RESID 6 (D): 3.477 -0.161 ----- -1.354 -2.304 ----- RESID 7 (F): 3.401 -0.440 ----- 0.148 -2.558 ----- RESID 8 (K): -1.793 -0.483 ----- -2.057 -4.151 ----- RESID 9 (T): 0.487 -0.313 ----- -2.879 -3.103 ----- RESID 10 (F): 1.900 -0.569 ----- -2.068 -3.045 ----- RESID 11 (L): 0.012 -0.022 ----- -2.882 -1.847 ----- RESID 12 (Q): 1.037 -0.336 ----- -2.905 -2.858 ----- RESID 13 (K): 1.406 -0.366 ----- -1.820 -2.190 ----- RESID 14 (F): -0.137 -0.585 ----- -0.904 -1.251 ----- RESID 15 (T): -6.678 -0.110 ----- -3.211 -2.189 ----- RESID 16 (S): -5.525 -0.731 ----- -2.749 -1.423 ----- RESID 17 (S): -1.295 -0.171 ----- -5.529 -2.643 ----- RESID 18 (A): 1.741 -0.303 ----- -2.794 -1.444 ----- RESID 19 (S): -3.401 -0.096 ----- -3.858 -3.451 ----- RESID 20 (F): 1.936 -0.021 ----- -2.439 -2.737 ----- RESID 21 (Q): 4.735 -0.663 ----- -1.248 -2.727 ----- RESID 22 (Y): -8.592 0.067 ----- -0.583 -1.652 ----- RESID 23 (S): -0.508 0.104 ----- -2.714 -1.872 ----- RESID 24 (R): 2.903 0.080 ----- -4.603 -3.337 ----- RESID 25 (I): -1.872 -0.336 ----- -2.918 -1.500 ----- RESID 26 (K): 0.074 0.185 ----- -5.518 -4.356 ----- RESID 27 (F): 4.028 -0.590 ----- -0.522 -1.176 ----- RESID 28 (P): ----- 0.043 ----- -3.723 -1.998 ----- RESID 29 (L): 0.616 -0.474 ----- -1.875 -5.243 ----- RESID 30 (K): -0.172 -0.467 ----- 1.369 -2.905 ----- RESID 31 (S): -0.847 0.281 ----- -2.476 -4.338 ----- RESID 32 (P): ----- 0.893 ----- -2.848 -2.039 ----- RESID 33 (I): -1.348 -0.206 ----- -1.411 -0.390 ----- RESID 34 (A): -1.097 0.277 ----- -2.303 -1.632 ----- RESID 35 (L): -1.853 0.620 ----- -2.787 -1.859 ----- RESID 36 (L): -1.794 0.319 ----- -2.210 -0.308 ----- RESID 37 (K): -2.961 0.147 ----- -2.167 -1.949 ----- RESID 38 (D): 0.394 -0.136 ----- -1.823 -2.793 ----- RESID 39 (D): -2.512 -0.243 ----- -1.626 -3.290 ----- RESID 40 (G): -1.742 ----- ----- -2.673 ----- ----- RESID 41 (E): -2.731 -0.066 ----- 0.166 0.735 ----- RESID 42 (T): 3.568 -0.027 ----- -2.338 -3.520 ----- RESID 43 (E): 2.154 0.385 ----- -2.716 -0.863 ----- RESID 44 (Q): 0.936 -0.160 ----- -3.275 -2.557 ----- RESID 45 (T): -0.350 0.248 ----- -3.815 -2.815 ----- RESID 46 (F): -0.033 -0.229 ----- -3.838 -4.472 ----- RESID 47 (P): ----- 0.184 ----- -2.405 -1.946 ----- RESID 48 (F): 12.910 -0.267 ----- -2.402 -5.248 ----- RESID 49 (T): -0.537 -0.405 ----- -1.325 -4.881 ----- RESID 50 (R): -1.479 -1.810 ----- -2.407 -1.684 ----- RESID 51 (E): 4.389 0.104 ----- -3.271 -5.025 ----- RESID 52 (K): 3.063 -0.230 ----- -2.357 -1.270 ----- RESID 53 (W): -6.418 -0.302 ----- -1.407 -1.818 ----- RESID 54 (A): 2.188 -0.217 ----- -3.139 -3.364 ----- RESID 55 (L): -5.066 -0.456 ----- -3.232 -3.354 ----- RESID 56 (L): 3.569 -0.041 ----- -2.213 -2.755 ----- RESID 57 (D): 1.996 -0.109 ----- -3.962 -2.983 ----- RESID 58 (E): -2.599 -0.194 ----- -3.923 -2.448 ----- RESID 59 (E): 0.732 -0.260 ----- -3.200 -1.645 ----- RESID 60 (T): -0.545 -0.405 ----- -2.578 -3.481 ----- RESID 61 (L): 0.947 -0.085 ----- -2.925 -1.211 ----- RESID 62 (K): -1.069 -0.169 ----- -2.407 -2.785 ----- RESID 63 (E): 3.705 -0.649 ----- -1.714 -2.004 ----- RESID 64 (G): -1.176 ----- ----- -2.281 ----- ----- RESID 65 (R): 0.965 -0.062 ----- -2.152 -3.530 ----- RESID 66 (T): 4.976 -0.213 ----- -2.682 -3.091 ----- RESID 67 (T): 4.693 -0.467 ----- -1.513 -3.607 ----- RESID 68 (E): 2.606 -0.183 ----- -1.931 -3.990 ----- RESID 69 (E): 1.341 -0.248 ----- -1.999 -2.840 ----- RESID 70 (E): 1.008 -0.290 ----- -1.675 -2.848 ----- RESID 71 (G): -1.373 ----- ----- -2.054 ----- ----- RESID 72 (G): 1.616 ----- ----- -2.694 ----- ----- RESID 73 (T): -0.915 0.121 ----- -3.777 -0.672 ----- RESID 74 (Y): 1.945 0.188 ----- -1.629 -1.802 ----- RESID 75 (I): 3.425 0.349 ----- -2.133 -2.441 ----- RESID 76 (S): 3.418 -0.016 ----- -4.027 -2.839 ----- RESID 77 (H): -0.810 0.156 ----- -3.412 -3.689 ----- RESID 78 (F): 3.324 -0.314 ----- 0.010 -5.362 ----- RESID 79 (T): 5.814 -0.258 ----- -2.269 -4.422 ----- RESID 80 (V): -0.118 -0.247 ----- -1.180 -1.149 ----- RESID 81 (N): 0.958 -0.156 ----- -3.657 -2.320 ----- RESID 82 (E): -0.489 0.036 ----- -1.180 -3.383 ----- RESID 83 (P): ----- -0.203 ----- -1.239 -2.881 ----- RESID 84 (A): -3.927 0.494 ----- -3.912 -2.241 ----- RESID 85 (H): 0.646 0.291 ----- -2.731 -1.576 ----- RESID 86 (K): -0.735 0.334 ----- -3.177 -2.799 ----- RESID 87 (E): 2.268 0.253 ----- -2.074 -4.495 ----- RESID 88 (F): 4.244 -0.863 ----- -3.165 -2.077 ----- RESID 89 (E): -0.234 -0.128 ----- -2.709 -2.337 ----- RESID 90 (A): -0.309 0.412 ----- -3.480 -1.151 ----- RESID 91 (G): -1.099 ----- ----- -2.636 ----- ----- RESID 92 (Y): -0.461 -0.369 ----- -4.519 -3.858 ----- RESID 93 (D): -0.026 -0.166 ----- -3.037 -2.455 ----- RESID 94 (E): -2.203 -0.147 ----- -2.732 -3.545 ----- RESID 95 (S): -0.664 0.034 ----- -3.118 -2.301 ----- RESID 96 (E): 1.178 -0.171 ----- -2.358 -2.882 ----- RESID 97 (P): ----- -0.198 ----- -1.099 -2.976 ----- RESID 98 (S): 4.938 -0.092 ----- -1.083 -3.843 ----- RESID 99 (L): 0.062 0.130 ----- -3.441 -2.405 ----- RESID 100 (R): 1.165 0.271 ----- -2.780 -2.918 ----- RESID 101 (V): -1.006 0.055 ----- -1.982 -0.724 ----- RESID 102 (V): -0.495 0.483 ----- -3.521 -2.048 ----- RESID 103 (F): -1.431 0.433 ----- -3.852 -2.853 ----- RESID 104 (E): -0.518 0.063 ----- -1.427 -1.648 ----- RESID 105 (L): 3.704 -0.969 ----- -2.419 -4.138 ----- RESID 106 (T): 0.694 -0.233 ----- -2.701 -2.254 ----- RESID 107 (D): 4.627 -0.061 ----- -2.605 -3.544 ----- RESID 108 (G): 0.135 ----- ----- -1.684 ----- ----- RESID 109 (K): -0.128 -0.293 ----- -2.215 0.210 ----- RESID 110 (W): -4.255 -0.762 ----- -2.261 -5.607 ----- RESID 111 (Y): -2.751 -0.350 ----- -2.546 -0.425 ----- RESID 112 (V): 0.185 -0.514 ----- -3.430 -3.692 ----- RESID 113 (T): 1.057 -0.129 ----- -4.037 -4.248 ----- RESID 114 (D): -2.416 0.210 ----- -2.119 -3.943 ----- RESID 115 (C): 2.970 0.167 ----- -3.123 -2.447 ----- RESID 116 (Y): 3.537 0.047 ----- -2.693 -2.868 ----- RESID 117 (N): 1.539 -0.200 ----- -2.738 -2.159 ----- RESID 118 (D): 2.559 -0.301 ----- -2.161 -1.892 ----- RESID 119 (W): 2.955 -0.140 ----- -1.256 -2.408 ----- RESID 120 (Y): -1.297 0.160 ----- ----- -2.372 ----- RESID 121 (N): -3.172 -0.044 ----- -1.171 -1.965 ----- RESID 122 (F): -0.374 0.080 ----- -1.110 -1.956 ----- RESID 123 (D): -3.348 -0.273 ----- -2.330 -3.647 ----- RESID 124 (L): 5.737 -0.594 ----- 0.086 -4.964 ----- RESID 125 (P): ----- -0.217 ----- -2.407 -2.435 ----- RESID 126 (I): 0.087 0.080 ----- -1.504 -2.008 ----- RESID 127 (N): 1.683 -0.062 ----- -2.856 -3.408 ----- RESID 128 (E): 0.096 0.086 ----- -2.333 -1.952 ----- RESID 129 (L): 2.870 -0.064 ----- -2.196 -3.330 ----- RESID 130 (E): 1.172 -0.174 ----- -1.449 -3.516 ----- RESID 131 (E): 0.730 -0.407 ----- -1.624 -3.711 ----- RESID 132 (T): 2.421 0.321 ----- -1.995 -3.377 ----- RESID 133 (I): 1.579 -0.192 ----- -2.518 -2.022 ----- RESID 134 (Q): -2.068 -0.130 ----- -2.426 -2.299 ----- RESID 135 (A): 0.841 -0.072 ----- -2.129 -3.121 ----- RESID 136 (V): 4.739 -0.146 ----- -1.130 -1.796 ----- RESID 137 (Q): -0.616 -0.135 ----- -2.434 -3.625 ----- RESID 138 (E): -0.164 0.080 ----- -2.787 -2.922 ----- RESID 139 (E): 2.921 0.094 ----- -2.347 -3.799 ----- RESID 140 (N): 1.805 -0.009 ----- -3.622 -3.421 ----- RESID 141 (K): 1.975 -0.284 ----- -2.427 -2.276 ----- RESID 142 (A): -0.554 -0.057 ----- -2.007 -2.682 ----- RESID 143 (F): -0.332 -0.146 ----- -2.260 -3.720 ----- RESID 144 (E): -0.692 -0.443 ----- -2.107 -2.016 ----- RESID 145 (E): -2.935 -0.252 ----- -2.548 -2.579 ----- RESID 146 (L): -0.391 -0.394 ----- -2.008 -3.786 ----- RESID 147 (H): -1.609 0.186 ----- -4.226 -5.121 ----- DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 140 Average Difference: -0.446 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 140 Average Difference: 0.135 +/- 0.332 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: 2.621 ppm Count: 145 Average Difference: 2.410 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 2.971 ppm Count: 140 Average Difference: 2.729 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 123.794 -0.120 RESID 2 (A): HA 4.262 4.262 4.702 -0.440 RESID 2 (A): CA 49.905 49.905 52.272 -2.367 RESID 2 (A): CB 16.707 16.707 18.825 -2.118 RESID 3 (E): N 120.007 120.007 121.928 -1.921 RESID 3 (E): HA 4.182 4.182 4.440 -0.258 RESID 3 (E): CA 53.993 53.993 56.107 -2.114 RESID 3 (E): CB 27.379 27.379 32.650 -5.271 RESID 4 (E): N 121.709 121.709 119.935 1.774 RESID 4 (E): HA 4.288 4.288 4.593 -0.305 RESID 4 (E): CA 53.126 53.126 55.456 -2.330 RESID 4 (E): CB 28.453 28.453 31.385 -2.932 RESID 5 (E): N 124.201 124.201 120.776 3.425 RESID 5 (E): HA 4.069 4.069 4.385 -0.316 RESID 5 (E): CA 54.491 54.491 56.531 -2.040 RESID 5 (E): CB 30.450 30.450 30.928 -0.478 RESID 6 (D): N 127.838 127.838 123.165 4.673 RESID 6 (D): HA 4.667 4.667 4.795 -0.128 RESID 6 (D): CA 51.768 51.768 52.341 -0.573 RESID 6 (D): CB 40.407 40.407 43.014 -2.607 RESID 7 (F): N 129.423 129.423 123.443 5.980 RESID 7 (F): HA 3.372 3.372 3.538 -0.166 RESID 7 (F): CA 60.165 60.165 59.487 0.678 RESID 7 (F): CB 36.506 36.506 38.393 -1.887 RESID 8 (K): N 117.736 117.736 119.663 -1.927 RESID 8 (K): HA 3.485 3.485 3.993 -0.508 RESID 8 (K): CA 57.322 57.322 58.998 -1.676 RESID 8 (K): CB 28.874 28.874 32.943 -4.069 RESID 9 (T): N 117.018 117.018 116.901 0.117 RESID 9 (T): HA 3.747 3.747 4.292 -0.545 RESID 9 (T): CA 63.682 63.682 66.331 -2.649 RESID 9 (T): CB 65.715 65.715 68.581 -2.865 RESID 10 (F): N 123.333 123.333 121.775 1.558 RESID 10 (F): HA 4.082 4.082 4.482 -0.400 RESID 10 (F): CA 57.766 57.766 59.628 -1.862 RESID 10 (F): CB 34.910 34.910 37.842 -2.932 RESID 11 (L): N 121.781 121.781 121.589 0.192 RESID 11 (L): HA 2.811 2.811 3.497 -0.686 RESID 11 (L): CA 54.264 54.264 57.643 -3.379 RESID 11 (L): CB 38.576 38.576 41.502 -2.926 RESID 12 (Q): N 117.748 117.748 119.138 -1.390 RESID 12 (Q): HA 3.703 3.703 3.891 -0.188 RESID 12 (Q): CA 55.871 55.871 58.861 -2.990 RESID 12 (Q): CB 25.433 25.433 28.381 -2.948 RESID 13 (K): N 120.826 120.826 118.149 2.677 RESID 13 (K): HA 3.479 3.479 3.838 -0.359 RESID 13 (K): CA 56.725 56.725 58.785 -2.060 RESID 13 (K): CB 29.277 29.277 32.216 -2.939 RESID 14 (F): N 120.031 120.031 120.379 -0.348 RESID 14 (F): HA 3.951 3.951 4.581 -0.630 RESID 14 (F): CA 59.834 59.834 60.744 -0.910 RESID 14 (F): CB 38.029 38.029 39.221 -1.192 RESID 15 (T): N 102.008 102.008 109.796 -7.788 RESID 15 (T): HA 4.125 4.125 4.532 -0.407 RESID 15 (T): CA 59.674 59.674 62.690 -3.016 RESID 15 (T): CB 67.186 67.186 68.204 -1.018 RESID 16 (S): N 111.888 111.888 114.805 -2.917 RESID 16 (S): HA 4.149 4.149 4.411 -0.262 RESID 16 (S): CA 55.591 55.591 58.178 -2.587 RESID 16 (S): CB 62.059 62.059 64.319 -2.260 RESID 17 (S): N 115.534 115.534 115.730 -0.196 RESID 17 (S): HA 4.593 4.593 5.043 -0.450 RESID 17 (S): CA 53.397 53.397 57.887 -4.490 RESID 17 (S): CB 61.210 61.210 64.609 -3.399 RESID 18 (A): N 133.743 133.743 132.232 1.511 RESID 18 (A): HA 3.910 3.910 4.235 -0.325 RESID 18 (A): CA 52.774 52.774 55.916 -3.143 RESID 18 (A): CB 17.629 17.629 19.273 -1.644 RESID 19 (S): N 111.663 111.663 114.862 -3.199 RESID 19 (S): HA 4.226 4.226 4.278 -0.052 RESID 19 (S): CA 58.790 58.790 62.557 -3.767 RESID 19 (S): CB 59.603 59.603 63.102 -3.499 RESID 20 (F): N 124.209 124.209 122.289 1.920 RESID 20 (F): HA 4.178 4.178 4.189 -0.011 RESID 20 (F): CA 58.727 58.727 60.906 -2.179 RESID 20 (F): CB 36.641 36.641 39.322 -2.681 RESID 21 (Q): N 122.127 122.127 118.347 3.780 RESID 21 (Q): HA 3.329 3.329 3.919 -0.590 RESID 21 (Q): CA 57.559 57.559 59.158 -1.599 RESID 21 (Q): CB 24.851 24.851 28.489 -3.639 RESID 22 (Y): N 113.029 113.029 118.427 -5.398 RESID 22 (Y): HA 4.001 4.001 3.948 0.053 RESID 22 (Y): CA 59.862 59.862 60.952 -1.089 RESID 22 (Y): CB 36.171 36.171 38.243 -2.072 RESID 23 (S): N 113.015 113.015 113.018 -0.003 RESID 23 (S): HA 4.448 4.448 4.468 -0.020 RESID 23 (S): CA 57.971 57.971 59.969 -1.998 RESID 23 (S): CB 60.566 60.566 63.194 -2.628 RESID 24 (R): N 121.083 121.083 119.261 1.822 RESID 24 (R): HA 4.618 4.618 4.755 -0.137 RESID 24 (R): CA 50.270 50.270 54.667 -4.397 RESID 24 (R): CB 27.106 27.106 30.405 -3.299 RESID 25 (I): N 118.505 118.505 119.971 -1.466 RESID 25 (I): HA 4.285 4.285 4.788 -0.503 RESID 25 (I): CA 57.702 57.702 60.224 -2.522 RESID 25 (I): CB 37.212 37.212 41.464 -4.252 RESID 26 (K): N 128.193 128.193 123.288 4.905 RESID 26 (K): HA 4.215 4.215 4.576 -0.361 RESID 26 (K): CA 51.924 51.924 54.980 -3.056 RESID 26 (K): CB 28.959 28.959 34.802 -5.843 RESID 27 (F): N 120.181 120.181 118.433 1.748 RESID 27 (F): HA 4.418 4.418 5.150 -0.732 RESID 27 (F): CA 54.199 54.199 54.651 -0.452 RESID 27 (F): CB 37.893 37.893 39.002 -1.109 RESID 28 (P): HA 4.837 4.837 4.899 -0.062 RESID 28 (P): CA 59.214 59.214 63.123 -3.909 RESID 28 (P): CB 31.351 31.351 32.628 -1.277 RESID 29 (L): N 119.900 119.900 120.194 -0.294 RESID 29 (L): HA 4.161 4.161 4.749 -0.588 RESID 29 (L): CA 52.321 52.321 52.946 -0.625 RESID 29 (L): CB 38.895 38.895 43.782 -4.887 RESID 30 (K): N 118.355 118.355 117.782 0.573 RESID 30 (K): HA 3.898 3.898 4.375 -0.477 RESID 30 (K): CA 57.617 57.617 56.182 1.435 RESID 30 (K): CB 30.548 30.548 34.414 -3.866 RESID 31 (S): N 115.800 115.800 118.431 -2.631 RESID 31 (S): HA 4.955 4.955 4.493 0.462 RESID 31 (S): CA 53.576 53.576 57.139 -3.563 RESID 31 (S): CB 58.994 58.994 62.932 -3.938 RESID 32 (P): HA 4.838 4.838 3.724 1.114 RESID 32 (P): CA 59.702 59.702 62.293 -2.591 RESID 32 (P): CB 30.240 30.240 32.394 -2.154 RESID 33 (I): N 121.187 121.187 122.244 -1.057 RESID 33 (I): HA 4.159 4.159 4.453 -0.294 RESID 33 (I): CA 59.546 59.546 60.994 -1.448 RESID 33 (I): CB 37.204 37.204 38.308 -1.104 RESID 34 (A): N 131.192 131.192 130.710 0.482 RESID 34 (A): HA 5.175 5.175 5.255 -0.080 RESID 34 (A): CA 48.478 48.478 50.751 -2.273 RESID 34 (A): CB 18.696 18.696 20.852 -2.156 RESID 35 (L): N 121.586 121.586 120.500 1.086 RESID 35 (L): HA 4.931 4.931 4.416 0.515 RESID 35 (L): CA 50.371 50.371 53.240 -2.869 RESID 35 (L): CB 43.103 43.103 45.755 -2.652 RESID 36 (L): N 121.259 121.259 119.808 1.451 RESID 36 (L): HA 4.667 4.667 4.912 -0.245 RESID 36 (L): CA 51.624 51.624 53.080 -1.456 RESID 36 (L): CB 41.877 41.877 41.853 0.024 RESID 37 (K): N 119.341 119.341 123.981 -4.640 RESID 37 (K): HA 4.308 4.308 4.174 0.134 RESID 37 (K): CA 54.143 54.143 56.267 -2.124 RESID 37 (K): CB 31.174 31.174 33.192 -2.018 RESID 38 (D): N 119.720 119.720 119.571 0.149 RESID 38 (D): HA 4.298 4.298 4.492 -0.194 RESID 38 (D): CA 53.519 53.519 55.611 -2.092 RESID 38 (D): CB 37.584 37.584 40.136 -2.552 RESID 39 (D): N 116.408 116.408 117.406 -0.998 RESID 39 (D): HA 4.361 4.361 4.703 -0.342 RESID 39 (D): CA 51.506 51.506 54.275 -2.768 RESID 39 (D): CB 37.297 37.297 42.334 -5.037 RESID 40 (G): N 108.598 108.598 109.439 -0.841 RESID 40 (G): CA 43.584 43.584 45.218 -1.634 RESID 41 (E): N 117.861 117.861 126.710 -8.849 RESID 41 (E): HA 4.450 4.450 4.315 0.135 RESID 41 (E): CA 54.511 54.511 55.674 -1.163 RESID 41 (E): CB 30.945 30.945 28.826 2.119 RESID 42 (T): N 119.928 119.928 114.435 5.493 RESID 42 (T): HA 4.194 4.194 4.531 -0.337 RESID 42 (T): CA 60.176 60.176 60.567 -0.391 RESID 42 (T): CB 66.163 66.163 69.884 -3.721 RESID 43 (E): N 125.102 125.102 126.428 -1.326 RESID 43 (E): HA 4.893 4.893 4.197 0.696 RESID 43 (E): CA 53.090 53.090 56.848 -3.758 RESID 43 (E): CB 29.061 29.061 30.321 -1.260 RESID 44 (Q): N 124.959 124.959 122.508 2.451 RESID 44 (Q): HA 4.462 4.462 4.737 -0.275 RESID 44 (Q): CA 52.126 52.126 54.895 -2.769 RESID 44 (Q): CB 29.176 29.176 32.642 -3.466 RESID 45 (T): N 113.767 113.767 113.161 0.606 RESID 45 (T): HA 5.634 5.634 5.623 0.011 RESID 45 (T): CA 56.385 56.385 60.014 -3.629 RESID 45 (T): CB 68.822 68.822 71.630 -2.808 RESID 46 (F): N 120.057 120.057 120.092 -0.035 RESID 46 (F): HA 4.805 4.805 4.930 -0.125 RESID 46 (F): CA 51.951 51.951 55.391 -3.440 RESID 46 (F): CB 38.493 38.493 42.340 -3.847 RESID 47 (P): HA 4.373 4.373 4.123 0.250 RESID 47 (P): CA 60.066 60.066 62.788 -2.722 RESID 47 (P): CB 29.969 29.969 31.298 -1.329 RESID 48 (F): N 129.118 129.118 122.944 6.174 RESID 48 (F): HA 4.716 4.716 4.888 -0.172 RESID 48 (F): CA 53.642 53.642 56.346 -2.704 RESID 48 (F): CB 34.495 34.495 39.399 -4.904 RESID 49 (T): N 113.109 113.109 113.687 -0.578 RESID 49 (T): HA 4.297 4.297 4.635 -0.338 RESID 49 (T): CA 58.197 58.197 59.748 -1.551 RESID 49 (T): CB 66.854 66.854 71.627 -4.773 RESID 50 (R): N 119.044 119.044 120.188 -1.144 RESID 50 (R): HA 2.456 2.456 3.968 -1.512 RESID 50 (R): CA 56.521 56.521 59.337 -2.816 RESID 50 (R): CB 28.315 28.315 29.758 -1.443 RESID 51 (E): N 120.630 120.630 118.344 2.286 RESID 51 (E): HA 4.196 4.196 4.185 0.011 RESID 51 (E): CA 54.701 54.701 57.856 -3.155 RESID 51 (E): CB 24.324 24.324 29.806 -5.482 RESID 52 (K): N 115.141 115.141 117.773 -2.632 RESID 52 (K): HA 4.292 4.292 4.637 -0.345 RESID 52 (K): CA 53.187 53.187 55.558 -2.371 RESID 52 (K): CB 31.194 31.194 32.225 -1.031 RESID 53 (W): N 117.588 117.588 123.558 -5.970 RESID 53 (W): HA 4.282 4.282 4.854 -0.572 RESID 53 (W): CA 56.561 56.561 56.819 -0.258 RESID 53 (W): CB 28.574 28.574 31.817 -3.243 RESID 54 (A): N 131.231 131.231 126.817 4.414 RESID 54 (A): HA 4.222 4.222 4.453 -0.231 RESID 54 (A): CA 47.138 47.138 50.602 -3.464 RESID 54 (A): CB 16.566 16.566 21.565 -4.999 RESID 55 (L): N 122.229 122.229 124.255 -2.026 RESID 55 (L): HA 3.636 3.636 4.491 -0.855 RESID 55 (L): CA 52.591 52.591 54.673 -2.082 RESID 55 (L): CB 38.885 38.885 42.008 -3.123 RESID 56 (L): N 124.239 124.239 124.778 -0.539 RESID 56 (L): HA 4.376 4.376 4.349 0.027 RESID 56 (L): CA 51.116 51.116 53.721 -2.605 RESID 56 (L): CB 42.152 42.152 43.435 -1.283 RESID 57 (D): N 118.843 118.843 121.139 -2.296 RESID 57 (D): HA 4.780 4.780 4.870 -0.090 RESID 57 (D): CA 48.825 48.825 53.733 -4.908 RESID 57 (D): CB 40.656 40.656 42.358 -1.702 RESID 58 (E): N 118.066 118.066 119.456 -1.390 RESID 58 (E): HA 3.732 3.732 4.027 -0.295 RESID 58 (E): CA 56.148 56.148 59.344 -3.196 RESID 58 (E): CB 27.179 27.179 29.244 -2.065 RESID 59 (E): N 116.745 116.745 119.622 -2.877 RESID 59 (E): HA 3.867 3.867 4.233 -0.366 RESID 59 (E): CA 55.484 55.484 58.500 -3.016 RESID 59 (E): CB 26.612 26.612 28.983 -2.371 RESID 60 (T): N 116.240 116.240 115.248 0.992 RESID 60 (T): HA 3.840 3.840 4.193 -0.353 RESID 60 (T): CA 63.401 63.401 65.329 -1.928 RESID 60 (T): CB 65.583 65.583 68.946 -3.363 RESID 61 (L): N 119.699 119.699 121.630 -1.931 RESID 61 (L): HA 3.711 3.711 3.881 -0.170 RESID 61 (L): CA 50.367 50.367 53.666 -3.299 RESID 61 (L): CB 37.650 37.650 39.687 -2.037 RESID 62 (K): N 119.750 119.750 121.780 -2.030 RESID 62 (K): HA 4.357 4.357 4.705 -0.348 RESID 62 (K): CA 52.658 52.658 54.776 -2.118 RESID 62 (K): CB 32.102 32.102 35.818 -3.716 RESID 63 (E): N 123.316 123.316 120.114 3.202 RESID 63 (E): HA 4.298 4.298 4.782 -0.484 RESID 63 (E): CA 53.975 53.975 55.689 -1.714 RESID 63 (E): CB 28.396 28.396 31.252 -2.856 RESID 64 (G): N 111.768 111.768 111.957 -0.189 RESID 64 (G): CA 43.464 43.464 44.276 -0.812 RESID 65 (R): N 119.868 119.868 119.958 -0.090 RESID 65 (R): HA 5.097 5.097 4.617 0.480 RESID 65 (R): CA 52.906 52.906 56.186 -3.280 RESID 65 (R): CB 30.411 30.411 30.869 -0.458 RESID 66 (T): N 119.750 119.750 116.056 3.694 RESID 66 (T): HA 4.633 4.633 4.442 0.191 RESID 66 (T): CA 58.475 58.475 61.799 -3.324 RESID 66 (T): CB 68.567 68.567 69.744 -1.177 RESID 67 (T): N 120.448 120.448 116.414 4.034 RESID 67 (T): HA 4.693 4.693 4.616 0.077 RESID 67 (T): CA 59.214 59.214 61.781 -2.567 RESID 67 (T): CB 67.414 67.414 70.672 -3.258 RESID 68 (E): N 125.400 125.400 123.291 2.109 RESID 68 (E): HA 4.387 4.387 4.662 -0.275 RESID 68 (E): CA 52.859 52.859 55.111 -2.252 RESID 68 (E): CB 28.036 28.036 31.658 -3.622 RESID 69 (E): N 123.427 123.427 120.093 3.334 RESID 69 (E): HA 4.000 4.000 4.309 -0.309 RESID 69 (E): CA 56.050 56.050 57.497 -1.447 RESID 69 (E): CB 27.102 27.102 30.198 -3.096 RESID 70 (E): N 117.356 117.356 117.408 -0.052 RESID 70 (E): HA 4.162 4.162 4.441 -0.279 RESID 70 (E): CA 54.531 54.531 56.621 -2.090 RESID 70 (E): CB 26.435 26.435 31.390 -4.955 RESID 71 (G): N 107.407 107.407 109.463 -2.056 RESID 71 (G): CA 42.704 42.704 44.684 -1.980 RESID 72 (G): N 109.557 109.557 109.684 -0.127 RESID 72 (G): CA 42.340 42.340 45.270 -2.930 RESID 73 (T): N 118.184 118.184 115.205 2.979 RESID 73 (T): HA 4.857 4.857 4.693 0.164 RESID 73 (T): CA 59.730 59.730 61.945 -2.215 RESID 73 (T): CB 67.574 67.574 70.083 -2.509 RESID 74 (Y): N 131.149 131.149 128.318 2.831 RESID 74 (Y): HA 4.168 4.168 4.210 -0.042 RESID 74 (Y): CA 55.312 55.312 57.619 -2.307 RESID 74 (Y): CB 37.758 37.758 38.929 -1.171 RESID 75 (I): N 129.048 129.048 128.094 0.954 RESID 75 (I): HA 4.448 4.448 4.057 0.391 RESID 75 (I): CA 57.779 57.779 60.229 -2.450 RESID 75 (I): CB 38.479 38.479 37.735 0.744 RESID 76 (S): N 121.904 121.904 123.923 -2.019 RESID 76 (S): HA 5.030 5.030 5.075 -0.045 RESID 76 (S): CA 53.413 53.413 58.422 -5.010 RESID 76 (S): CB 61.927 61.927 64.153 -2.225 RESID 77 (H): N 118.440 118.440 117.674 0.766 RESID 77 (H): HA 5.014 5.014 4.774 0.240 RESID 77 (H): CA 50.688 50.688 54.586 -3.898 RESID 77 (H): CB 27.929 27.929 31.549 -3.620 RESID 78 (F): N 120.652 120.652 117.513 3.139 RESID 78 (F): HA 5.173 5.173 5.185 -0.012 RESID 78 (F): CA 56.232 56.232 55.054 1.178 RESID 78 (F): CB 35.559 35.559 41.676 -6.117 RESID 79 (T): N 117.865 117.865 111.514 6.351 RESID 79 (T): HA 3.776 3.776 4.150 -0.374 RESID 79 (T): CA 59.561 59.561 61.109 -1.548 RESID 79 (T): CB 64.685 64.685 69.587 -4.902 RESID 80 (V): N 121.160 121.160 123.261 -2.101 RESID 80 (V): HA 4.068 4.068 4.163 -0.095 RESID 80 (V): CA 59.899 59.899 62.029 -2.130 RESID 80 (V): CB 32.895 32.895 33.816 -0.921 RESID 81 (N): N 128.181 128.181 125.112 3.069 RESID 81 (N): HA 4.875 4.875 4.934 -0.059 RESID 81 (N): CA 49.074 49.074 52.812 -3.738 RESID 81 (N): CB 36.209 36.209 39.196 -2.987 RESID 82 (E): N 121.769 121.769 125.560 -3.791 RESID 82 (E): HA 4.781 4.781 4.870 -0.089 RESID 82 (E): CA 51.861 51.861 53.776 -1.915 RESID 82 (E): CB 27.038 27.038 30.846 -3.808 RESID 83 (P): HA 4.209 4.209 4.489 -0.280 RESID 83 (P): CA 63.451 63.451 64.738 -1.287 RESID 83 (P): CB 29.466 29.466 32.145 -2.679 RESID 84 (A): N 113.294 113.294 115.702 -2.408 RESID 84 (A): HA 4.676 4.676 4.058 0.618 RESID 84 (A): CA 47.925 47.925 52.031 -4.106 RESID 84 (A): CB 17.610 17.610 19.315 -1.705 RESID 85 (H): N 119.622 119.622 118.850 0.772 RESID 85 (H): HA 5.579 5.579 5.762 -0.183 RESID 85 (H): CA 52.829 52.829 54.412 -1.583 RESID 85 (H): CB 28.755 28.755 31.486 -2.731 RESID 86 (K): N 124.978 124.978 126.090 -1.112 RESID 86 (K): HA 5.010 5.010 5.088 -0.078 RESID 86 (K): CA 51.323 51.323 55.085 -3.762 RESID 86 (K): CB 34.290 34.290 37.431 -3.140 RESID 87 (E): N 119.737 119.737 120.914 -1.177 RESID 87 (E): HA 5.601 5.601 5.144 0.457 RESID 87 (E): CA 52.704 52.704 55.261 -2.557 RESID 87 (E): CB 29.281 29.281 33.605 -4.324 RESID 88 (F): N 125.272 125.272 125.709 -0.437 RESID 88 (F): HA 4.715 4.715 5.262 -0.547 RESID 88 (F): CA 53.663 53.663 56.765 -3.102 RESID 88 (F): CB 41.463 41.463 43.131 -1.668 RESID 89 (E): N 125.171 125.171 124.681 0.490 RESID 89 (E): HA 5.310 5.310 5.329 -0.019 RESID 89 (E): CA 51.795 51.795 54.421 -2.626 RESID 89 (E): CB 32.550 32.550 34.788 -2.238 RESID 90 (A): N 123.704 123.704 124.395 -0.691 RESID 90 (A): HA 5.367 5.367 5.185 0.182 RESID 90 (A): CA 46.881 46.881 50.099 -3.218 RESID 90 (A): CB 21.262 21.262 22.362 -1.100 RESID 91 (G): N 106.808 106.808 108.433 -1.625 RESID 91 (G): CA 43.188 43.188 45.256 -2.068 RESID 92 (Y): N 118.939 118.939 118.885 0.054 RESID 92 (Y): HA 4.733 4.733 5.186 -0.453 RESID 92 (Y): CA 54.409 54.409 59.027 -4.618 RESID 92 (Y): CB 36.373 36.373 39.464 -3.091 RESID 93 (D): N 121.558 121.558 121.272 0.286 RESID 93 (D): HA 4.314 4.314 4.463 -0.149 RESID 93 (D): CA 52.738 52.738 55.617 -2.879 RESID 93 (D): CB 39.069 39.069 41.877 -2.808 RESID 94 (E): N 119.338 119.338 118.311 1.027 RESID 94 (E): HA 3.931 3.931 4.025 -0.094 RESID 94 (E): CA 55.269 55.269 57.425 -2.156 RESID 94 (E): CB 25.439 25.439 29.076 -3.637 RESID 95 (S): N 113.672 113.672 114.007 -0.335 RESID 95 (S): HA 4.725 4.725 4.671 0.054 RESID 95 (S): CA 54.583 54.583 56.918 -2.335 RESID 95 (S): CB 62.698 62.698 65.866 -3.168 RESID 96 (E): N 122.863 122.863 122.309 0.554 RESID 96 (E): HA 4.432 4.432 4.790 -0.358 RESID 96 (E): CA 52.332 52.332 53.694 -1.361 RESID 96 (E): CB 26.104 26.104 30.153 -4.049 RESID 97 (P): HA 4.389 4.389 4.459 -0.070 RESID 97 (P): CA 61.454 61.454 63.110 -1.656 RESID 97 (P): CB 29.668 29.668 32.218 -2.550 RESID 98 (S): N 118.366 118.366 115.971 2.395 RESID 98 (S): HA 4.615 4.615 4.695 -0.080 RESID 98 (S): CA 57.502 57.502 59.437 -1.935 RESID 98 (S): CB 61.792 61.792 65.174 -3.382 RESID 99 (L): N 121.485 121.485 121.438 0.047 RESID 99 (L): HA 5.180 5.180 5.016 0.164 RESID 99 (L): CA 51.593 51.593 54.140 -2.547 RESID 99 (L): CB 43.908 43.908 45.826 -1.918 RESID 100 (R): N 125.811 125.811 125.343 0.468 RESID 100 (R): HA 5.758 5.758 5.307 0.451 RESID 100 (R): CA 52.224 52.224 55.142 -2.918 RESID 100 (R): CB 31.740 31.740 33.854 -2.114 RESID 101 (V): N 124.952 124.952 126.810 -1.858 RESID 101 (V): HA 4.517 4.517 4.574 -0.057 RESID 101 (V): CA 59.407 59.407 61.425 -2.018 RESID 101 (V): CB 33.087 33.087 34.236 -1.149 RESID 102 (V): N 126.668 126.668 127.828 -1.160 RESID 102 (V): HA 4.526 4.526 4.292 0.234 RESID 102 (V): CA 59.611 59.611 62.460 -2.849 RESID 102 (V): CB 30.749 30.749 32.917 -2.168 RESID 103 (F): N 124.322 124.322 127.397 -3.075 RESID 103 (F): HA 5.837 5.837 5.618 0.219 RESID 103 (F): CA 52.830 52.830 56.061 -3.231 RESID 103 (F): CB 40.252 40.252 42.543 -2.291 RESID 104 (E): N 120.891 120.891 121.098 -0.207 RESID 104 (E): HA 5.198 5.198 5.565 -0.367 RESID 104 (E): CA 52.919 52.919 54.909 -1.990 RESID 104 (E): CB 32.665 32.665 34.830 -2.165 RESID 105 (L): N 127.838 127.838 126.283 1.555 RESID 105 (L): HA 3.930 3.930 4.336 -0.406 RESID 105 (L): CA 50.966 50.966 53.533 -2.567 RESID 105 (L): CB 39.839 39.839 42.533 -2.695 RESID 106 (T): N 123.343 123.343 122.691 0.652 RESID 106 (T): HA 4.314 4.314 4.517 -0.203 RESID 106 (T): CA 59.122 59.122 61.590 -2.468 RESID 106 (T): CB 68.330 68.330 70.957 -2.627 RESID 107 (D): N 128.035 128.035 126.356 1.679 RESID 107 (D): HA 4.167 4.167 4.337 -0.170 RESID 107 (D): CA 52.595 52.595 54.686 -2.091 RESID 107 (D): CB 37.152 37.152 40.577 -3.425 RESID 108 (G): N 101.908 101.908 103.057 -1.149 RESID 108 (G): CA 43.613 43.613 45.166 -1.552 RESID 109 (K): N 120.810 120.810 120.351 0.459 RESID 109 (K): HA 4.453 4.453 4.589 -0.136 RESID 109 (K): CA 51.965 51.965 54.205 -2.240 RESID 109 (K): CB 34.435 34.435 34.849 -0.414 RESID 110 (W): N 120.865 120.865 124.181 -3.316 RESID 110 (W): HA 4.270 4.270 4.907 -0.637 RESID 110 (W): CA 54.864 54.864 57.720 -2.856 RESID 110 (W): CB 25.142 25.142 30.344 -5.202 RESID 111 (Y): N 114.452 114.452 117.558 -3.106 RESID 111 (Y): HA 5.183 5.183 5.148 0.035 RESID 111 (Y): CA 53.665 53.665 57.310 -3.645 RESID 111 (Y): CB 40.644 40.644 43.199 -2.554 RESID 112 (V): N 120.454 120.454 123.538 -3.084 RESID 112 (V): HA 4.283 4.283 4.854 -0.571 RESID 112 (V): CA 57.745 57.745 62.719 -4.974 RESID 112 (V): CB 30.303 30.303 32.301 -1.998 RESID 113 (T): N 114.151 114.151 118.555 -4.404 RESID 113 (T): HA 4.544 4.544 4.501 0.043 RESID 113 (T): CA 57.806 57.806 62.053 -4.247 RESID 113 (T): CB 66.437 66.437 69.509 -3.072 RESID 114 (D): N 119.295 119.295 120.428 -1.133 RESID 114 (D): HA 5.159 5.159 4.979 0.180 RESID 114 (D): CA 51.066 51.066 54.023 -2.957 RESID 114 (D): CB 41.002 41.002 43.600 -2.599 RESID 115 (C): N 121.495 121.495 123.427 -1.932 RESID 115 (C): HA 5.385 5.385 5.297 0.088 RESID 115 (C): CA 54.221 54.221 57.108 -2.887 RESID 115 (C): CB 28.511 28.511 30.413 -1.902 RESID 116 (Y): N 127.613 127.613 128.698 -1.085 RESID 116 (Y): HA 4.899 4.899 4.865 0.034 RESID 116 (Y): CA 55.090 55.090 57.777 -2.687 RESID 116 (Y): CB 39.100 39.100 41.887 -2.787 RESID 117 (N): N 126.273 126.273 124.325 1.948 RESID 117 (N): HA 4.670 4.670 4.840 -0.170 RESID 117 (N): CA 49.626 49.626 52.065 -2.439 RESID 117 (N): CB 39.486 39.486 41.859 -2.373 RESID 118 (D): N 124.842 124.842 121.127 3.715 RESID 118 (D): HA 4.060 4.060 4.287 -0.227 RESID 118 (D): CA 53.561 53.561 56.272 -2.711 RESID 118 (D): CB 38.607 38.607 40.330 -1.723 RESID 119 (W): N 121.403 121.403 117.057 4.346 RESID 119 (W): HA 4.004 4.004 4.133 -0.129 RESID 119 (W): CA 58.514 58.514 58.593 -0.079 RESID 119 (W): CB 27.109 27.109 29.537 -2.428 RESID 120 (Y): N 115.842 115.842 116.215 -0.373 RESID 120 (Y): HA 4.808 4.808 4.646 0.162 RESID 120 (Y): CB 34.971 34.971 37.340 -2.369 RESID 121 (N): N 115.229 115.229 118.448 -3.219 RESID 121 (N): HA 4.825 4.825 4.591 0.234 RESID 121 (N): CA 50.580 50.580 52.463 -1.883 RESID 121 (N): CB 37.735 37.735 39.269 -1.534 RESID 122 (F): N 116.514 116.514 116.627 -0.113 RESID 122 (F): HA 4.692 4.692 4.499 0.193 RESID 122 (F): CA 56.903 56.903 58.888 -1.985 RESID 122 (F): CB 37.008 37.008 39.110 -2.102 RESID 123 (D): N 116.397 116.397 121.282 -4.885 RESID 123 (D): HA 4.629 4.629 4.699 -0.070 RESID 123 (D): CA 51.135 51.135 54.579 -3.444 RESID 123 (D): CB 38.284 38.284 40.342 -2.058 RESID 124 (L): N 127.948 127.948 122.296 5.652 RESID 124 (L): HA 4.380 4.380 4.948 -0.568 RESID 124 (L): CA 50.866 50.866 51.331 -0.465 RESID 124 (L): CB 40.630 40.630 44.208 -3.578 RESID 125 (P): HA 4.526 4.526 4.523 0.003 RESID 125 (P): CA 59.738 59.738 62.381 -2.643 RESID 125 (P): CB 29.914 29.914 32.628 -2.714 RESID 126 (I): N 124.581 124.581 123.823 0.758 RESID 126 (I): HA 3.522 3.522 3.489 0.033 RESID 126 (I): CA 62.994 62.994 64.454 -1.460 RESID 126 (I): CB 35.641 35.641 37.760 -2.119 RESID 127 (N): N 115.351 115.351 116.109 -0.758 RESID 127 (N): HA 4.510 4.510 4.450 0.060 RESID 127 (N): CA 52.066 52.066 55.608 -3.542 RESID 127 (N): CB 34.765 34.765 38.225 -3.460 RESID 128 (E): N 117.871 117.871 117.383 0.488 RESID 128 (E): HA 4.580 4.580 4.457 0.123 RESID 128 (E): CA 53.200 53.200 55.901 -2.700 RESID 128 (E): CB 27.574 27.574 30.061 -2.487 RESID 129 (L): N 125.598 125.598 122.659 2.939 RESID 129 (L): HA 3.929 3.929 4.062 -0.133 RESID 129 (L): CA 56.888 56.888 58.902 -2.014 RESID 129 (L): CB 38.579 38.579 42.015 -3.436 RESID 130 (E): N 118.323 118.323 117.257 1.066 RESID 130 (E): HA 3.805 3.805 3.946 -0.141 RESID 130 (E): CA 57.956 57.956 59.331 -1.375 RESID 130 (E): CB 25.754 25.754 29.198 -3.444 RESID 131 (E): N 119.505 119.505 117.846 1.659 RESID 131 (E): HA 4.003 4.003 4.259 -0.256 RESID 131 (E): CA 56.386 56.386 58.666 -2.280 RESID 131 (E): CB 26.260 26.260 29.851 -3.591 RESID 132 (T): N 120.951 120.951 117.392 3.559 RESID 132 (T): HA 4.446 4.446 4.099 0.346 RESID 132 (T): CA 65.573 65.573 66.347 -0.774 RESID 132 (T): CB 65.206 65.206 68.598 -3.392 RESID 133 (I): N 122.408 122.408 121.002 1.406 RESID 133 (I): HA 3.497 3.497 3.667 -0.170 RESID 133 (I): CA 62.995 62.995 65.527 -2.532 RESID 133 (I): CB 35.865 35.865 37.632 -1.767 RESID 134 (Q): N 117.338 117.338 118.014 -0.676 RESID 134 (Q): HA 3.833 3.833 4.180 -0.347 RESID 134 (Q): CA 56.392 56.392 59.066 -2.674 RESID 134 (Q): CB 25.301 25.301 28.066 -2.765 RESID 135 (A): N 124.525 124.525 121.423 3.102 RESID 135 (A): HA 4.047 4.047 4.074 -0.027 RESID 135 (A): CA 52.691 52.691 55.158 -2.467 RESID 135 (A): CB 15.340 15.340 17.838 -2.498 RESID 136 (V): N 122.904 122.904 117.223 5.681 RESID 136 (V): HA 2.608 2.608 2.857 -0.249 RESID 136 (V): CA 63.846 63.846 65.855 -2.009 RESID 136 (V): CB 28.638 28.638 30.461 -1.823 RESID 137 (Q): N 118.061 118.061 118.298 -0.237 RESID 137 (Q): HA 3.927 3.927 3.960 -0.033 RESID 137 (Q): CA 55.968 55.968 59.394 -3.426 RESID 137 (Q): CB 24.495 24.495 28.361 -3.866 RESID 138 (E): N 120.790 120.790 119.772 1.018 RESID 138 (E): HA 4.045 4.045 4.006 0.039 RESID 138 (E): CA 56.867 56.867 59.487 -2.620 RESID 138 (E): CB 26.541 26.541 29.291 -2.750 RESID 139 (E): N 121.226 121.226 118.711 2.515 RESID 139 (E): HA 4.182 4.182 4.125 0.057 RESID 139 (E): CA 56.721 56.721 58.895 -2.174 RESID 139 (E): CB 25.841 25.841 29.577 -3.736 RESID 140 (N): N 120.529 120.529 118.970 1.559 RESID 140 (N): HA 4.458 4.458 4.598 -0.140 RESID 140 (N): CA 52.297 52.297 55.828 -3.531 RESID 140 (N): CB 34.807 34.807 38.011 -3.204 RESID 141 (K): N 121.169 121.169 120.306 0.863 RESID 141 (K): HA 4.064 4.064 4.160 -0.096 RESID 141 (K): CA 56.993 56.993 59.822 -2.829 RESID 141 (K): CB 29.629 29.629 32.201 -2.572 RESID 142 (A): N 120.854 120.854 121.136 -0.282 RESID 142 (A): HA 4.168 4.168 4.196 -0.028 RESID 142 (A): CA 52.204 52.204 54.552 -2.348 RESID 142 (A): CB 15.449 15.449 18.326 -2.877 RESID 143 (F): N 120.133 120.133 119.401 0.732 RESID 143 (F): HA 4.181 4.181 4.582 -0.401 RESID 143 (F): CA 58.667 58.667 60.995 -2.328 RESID 143 (F): CB 36.480 36.480 40.598 -4.118 RESID 144 (E): N 118.965 118.965 118.996 -0.031 RESID 144 (E): HA 3.785 3.785 4.219 -0.434 RESID 144 (E): CA 56.663 56.663 58.787 -2.124 RESID 144 (E): CB 27.140 27.140 29.641 -2.501 RESID 145 (E): N 116.830 116.830 118.423 -1.593 RESID 145 (E): HA 3.916 3.916 4.141 -0.225 RESID 145 (E): CA 56.276 56.276 58.609 -2.333 RESID 145 (E): CB 27.198 27.198 29.815 -2.617 RESID 146 (L): N 116.089 116.089 116.971 -0.882 RESID 146 (L): HA 4.031 4.031 4.277 -0.246 RESID 146 (L): CA 52.862 52.862 55.259 -2.397 RESID 146 (L): CB 40.904 40.904 43.724 -2.820 RESID 147 (H): N 115.784 115.784 117.147 -1.363 RESID 147 (H): HA 5.004 5.004 4.958 0.046 RESID 147 (H): CA 48.853 48.853 53.260 -4.407 RESID 147 (H): CB 25.848 25.848 30.855 -5.007 N HA C CA CB H RESID 3 (E): -1.921 -0.258 ----- -2.114 -5.271 ----- RESID 4 (E): 1.774 -0.305 ----- -2.330 -2.932 ----- RESID 5 (E): 3.425 -0.316 ----- -2.040 -0.478 ----- RESID 6 (D): 4.673 -0.128 ----- -0.573 -2.607 ----- RESID 7 (F): 5.980 -0.166 ----- 0.678 -1.887 ----- RESID 8 (K): -1.927 -0.508 ----- -1.676 -4.069 ----- RESID 9 (T): 0.117 -0.545 ----- -2.649 -2.865 ----- RESID 10 (F): 1.558 -0.400 ----- -1.862 -2.932 ----- RESID 11 (L): 0.192 -0.686 ----- -3.379 -2.926 ----- RESID 12 (Q): -1.390 -0.188 ----- -2.990 -2.948 ----- RESID 13 (K): 2.677 -0.359 ----- -2.060 -2.939 ----- RESID 14 (F): -0.348 -0.630 ----- -0.910 -1.192 ----- RESID 15 (T): -7.788 -0.407 ----- -3.016 -1.018 ----- RESID 16 (S): -2.917 -0.262 ----- -2.587 -2.260 ----- RESID 17 (S): -0.196 -0.450 ----- -4.490 -3.399 ----- RESID 18 (A): 1.511 -0.325 ----- -3.143 -1.644 ----- RESID 19 (S): -3.199 -0.052 ----- -3.767 -3.499 ----- RESID 20 (F): 1.920 -0.011 ----- -2.179 -2.681 ----- RESID 21 (Q): 3.780 -0.590 ----- -1.599 -3.639 ----- RESID 22 (Y): -5.398 0.053 ----- -1.089 -2.072 ----- RESID 23 (S): -0.003 -0.020 ----- -1.998 -2.628 ----- RESID 24 (R): 1.822 -0.137 ----- -4.397 -3.299 ----- RESID 25 (I): -1.466 -0.503 ----- -2.522 -4.252 ----- RESID 26 (K): 4.905 -0.361 ----- -3.056 -5.843 ----- RESID 27 (F): 1.748 -0.732 ----- -0.452 -1.109 ----- RESID 28 (P): ----- -0.062 ----- -3.909 -1.277 ----- RESID 29 (L): -0.294 -0.588 ----- -0.625 -4.887 ----- RESID 30 (K): 0.573 -0.477 ----- 1.435 -3.866 ----- RESID 31 (S): -2.631 0.462 ----- -3.563 -3.938 ----- RESID 32 (P): ----- 1.114 ----- -2.591 -2.154 ----- RESID 33 (I): -1.057 -0.294 ----- -1.448 -1.104 ----- RESID 34 (A): 0.482 -0.080 ----- -2.273 -2.156 ----- RESID 35 (L): 1.086 0.515 ----- -2.869 -2.652 ----- RESID 36 (L): 1.451 -0.245 ----- -1.456 0.024 ----- RESID 37 (K): -4.640 0.134 ----- -2.124 -2.018 ----- RESID 38 (D): 0.149 -0.194 ----- -2.092 -2.552 ----- RESID 39 (D): -0.998 -0.342 ----- -2.768 -5.037 ----- RESID 40 (G): -0.841 ----- ----- -1.634 ----- ----- RESID 41 (E): -8.849 0.135 ----- -1.163 2.119 ----- RESID 42 (T): 5.493 -0.337 ----- -0.391 -3.721 ----- RESID 43 (E): -1.326 0.696 ----- -3.758 -1.260 ----- RESID 44 (Q): 2.451 -0.275 ----- -2.769 -3.466 ----- RESID 45 (T): 0.606 0.011 ----- -3.629 -2.808 ----- RESID 46 (F): -0.035 -0.125 ----- -3.440 -3.847 ----- RESID 47 (P): ----- 0.250 ----- -2.722 -1.329 ----- RESID 48 (F): 6.174 -0.172 ----- -2.704 -4.904 ----- RESID 49 (T): -0.578 -0.338 ----- -1.551 -4.773 ----- RESID 50 (R): -1.144 -1.512 ----- -2.816 -1.443 ----- RESID 51 (E): 2.286 0.011 ----- -3.155 -5.482 ----- RESID 52 (K): -2.632 -0.345 ----- -2.371 -1.031 ----- RESID 53 (W): -5.970 -0.572 ----- -0.258 -3.243 ----- RESID 54 (A): 4.414 -0.231 ----- -3.464 -4.999 ----- RESID 55 (L): -2.026 -0.855 ----- -2.082 -3.123 ----- RESID 56 (L): -0.539 0.027 ----- -2.605 -1.283 ----- RESID 57 (D): -2.296 -0.090 ----- -4.908 -1.702 ----- RESID 58 (E): -1.390 -0.295 ----- -3.196 -2.065 ----- RESID 59 (E): -2.877 -0.366 ----- -3.016 -2.371 ----- RESID 60 (T): 0.992 -0.353 ----- -1.928 -3.363 ----- RESID 61 (L): -1.931 -0.170 ----- -3.299 -2.037 ----- RESID 62 (K): -2.030 -0.348 ----- -2.118 -3.716 ----- RESID 63 (E): 3.202 -0.484 ----- -1.714 -2.856 ----- RESID 64 (G): -0.189 ----- ----- -0.812 ----- ----- RESID 65 (R): -0.090 0.480 ----- -3.280 -0.458 ----- RESID 66 (T): 3.694 0.191 ----- -3.324 -1.177 ----- RESID 67 (T): 4.034 0.077 ----- -2.567 -3.258 ----- RESID 68 (E): 2.109 -0.275 ----- -2.252 -3.622 ----- RESID 69 (E): 3.334 -0.309 ----- -1.447 -3.096 ----- RESID 70 (E): -0.052 -0.279 ----- -2.090 -4.955 ----- RESID 71 (G): -2.056 ----- ----- -1.980 ----- ----- RESID 72 (G): -0.127 ----- ----- -2.930 ----- ----- RESID 73 (T): 2.979 0.164 ----- -2.215 -2.509 ----- RESID 74 (Y): 2.831 -0.042 ----- -2.307 -1.171 ----- RESID 75 (I): 0.954 0.391 ----- -2.450 0.744 ----- RESID 76 (S): -2.019 -0.045 ----- -5.010 -2.225 ----- RESID 77 (H): 0.766 0.240 ----- -3.898 -3.620 ----- RESID 78 (F): 3.139 -0.012 ----- 1.178 -6.117 ----- RESID 79 (T): 6.351 -0.374 ----- -1.548 -4.902 ----- RESID 80 (V): -2.101 -0.095 ----- -2.130 -0.921 ----- RESID 81 (N): 3.069 -0.059 ----- -3.738 -2.987 ----- RESID 82 (E): -3.791 -0.089 ----- -1.915 -3.808 ----- RESID 83 (P): ----- -0.280 ----- -1.287 -2.679 ----- RESID 84 (A): -2.408 0.618 ----- -4.106 -1.705 ----- RESID 85 (H): 0.772 -0.183 ----- -1.583 -2.731 ----- RESID 86 (K): -1.112 -0.078 ----- -3.762 -3.140 ----- RESID 87 (E): -1.177 0.457 ----- -2.557 -4.324 ----- RESID 88 (F): -0.437 -0.547 ----- -3.102 -1.668 ----- RESID 89 (E): 0.490 -0.019 ----- -2.626 -2.238 ----- RESID 90 (A): -0.691 0.182 ----- -3.218 -1.100 ----- RESID 91 (G): -1.625 ----- ----- -2.068 ----- ----- RESID 92 (Y): 0.054 -0.453 ----- -4.618 -3.091 ----- RESID 93 (D): 0.286 -0.149 ----- -2.879 -2.808 ----- RESID 94 (E): 1.027 -0.094 ----- -2.156 -3.637 ----- RESID 95 (S): -0.335 0.054 ----- -2.335 -3.168 ----- RESID 96 (E): 0.554 -0.358 ----- -1.361 -4.049 ----- RESID 97 (P): ----- -0.070 ----- -1.656 -2.550 ----- RESID 98 (S): 2.395 -0.080 ----- -1.935 -3.382 ----- RESID 99 (L): 0.047 0.164 ----- -2.547 -1.918 ----- RESID 100 (R): 0.468 0.451 ----- -2.918 -2.114 ----- RESID 101 (V): -1.858 -0.057 ----- -2.018 -1.149 ----- RESID 102 (V): -1.160 0.234 ----- -2.849 -2.168 ----- RESID 103 (F): -3.075 0.219 ----- -3.231 -2.291 ----- RESID 104 (E): -0.207 -0.367 ----- -1.990 -2.165 ----- RESID 105 (L): 1.555 -0.406 ----- -2.567 -2.695 ----- RESID 106 (T): 0.652 -0.203 ----- -2.468 -2.627 ----- RESID 107 (D): 1.679 -0.170 ----- -2.091 -3.425 ----- RESID 108 (G): -1.149 ----- ----- -1.552 ----- ----- RESID 109 (K): 0.459 -0.136 ----- -2.240 -0.414 ----- RESID 110 (W): -3.316 -0.637 ----- -2.856 -5.202 ----- RESID 111 (Y): -3.106 0.035 ----- -3.645 -2.554 ----- RESID 112 (V): -3.084 -0.571 ----- -4.974 -1.998 ----- RESID 113 (T): -4.404 0.043 ----- -4.247 -3.072 ----- RESID 114 (D): -1.133 0.180 ----- -2.957 -2.599 ----- RESID 115 (C): -1.932 0.088 ----- -2.887 -1.902 ----- RESID 116 (Y): -1.085 0.034 ----- -2.687 -2.787 ----- RESID 117 (N): 1.948 -0.170 ----- -2.439 -2.373 ----- RESID 118 (D): 3.715 -0.227 ----- -2.711 -1.723 ----- RESID 119 (W): 4.346 -0.129 ----- -0.079 -2.428 ----- RESID 120 (Y): -0.373 0.162 ----- ----- -2.369 ----- RESID 121 (N): -3.219 0.234 ----- -1.883 -1.534 ----- RESID 122 (F): -0.113 0.193 ----- -1.985 -2.102 ----- RESID 123 (D): -4.885 -0.070 ----- -3.444 -2.058 ----- RESID 124 (L): 5.652 -0.568 ----- -0.465 -3.578 ----- RESID 125 (P): ----- 0.003 ----- -2.643 -2.714 ----- RESID 126 (I): 0.758 0.033 ----- -1.460 -2.119 ----- RESID 127 (N): -0.758 0.060 ----- -3.542 -3.460 ----- RESID 128 (E): 0.488 0.123 ----- -2.700 -2.487 ----- RESID 129 (L): 2.939 -0.133 ----- -2.014 -3.436 ----- RESID 130 (E): 1.066 -0.141 ----- -1.375 -3.444 ----- RESID 131 (E): 1.659 -0.256 ----- -2.280 -3.591 ----- RESID 132 (T): 3.559 0.346 ----- -0.774 -3.392 ----- RESID 133 (I): 1.406 -0.170 ----- -2.532 -1.767 ----- RESID 134 (Q): -0.676 -0.347 ----- -2.674 -2.765 ----- RESID 135 (A): 3.102 -0.027 ----- -2.467 -2.498 ----- RESID 136 (V): 5.681 -0.249 ----- -2.009 -1.823 ----- RESID 137 (Q): -0.237 -0.033 ----- -3.426 -3.866 ----- RESID 138 (E): 1.018 0.039 ----- -2.620 -2.750 ----- RESID 139 (E): 2.515 0.057 ----- -2.174 -3.736 ----- RESID 140 (N): 1.559 -0.140 ----- -3.531 -3.204 ----- RESID 141 (K): 0.863 -0.096 ----- -2.829 -2.572 ----- RESID 142 (A): -0.282 -0.028 ----- -2.348 -2.877 ----- RESID 143 (F): 0.732 -0.401 ----- -2.328 -4.118 ----- RESID 144 (E): -0.031 -0.434 ----- -2.124 -2.501 ----- RESID 145 (E): -1.593 -0.225 ----- -2.333 -2.617 ----- RESID 146 (L): -0.882 -0.246 ----- -2.397 -2.820 ----- RESID 147 (H): -1.363 0.046 ----- -4.407 -5.007 ----- DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 140 Average Difference: -0.166 +/- 2.662 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 140 Average Difference: 0.139 +/- 0.323 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: 2.648 ppm Count: 145 Average Difference: 2.415 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 3.009 ppm Count: 140 Average Difference: 2.728 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 123.079 0.595 RESID 2 (A): HA 4.262 4.262 4.323 -0.061 RESID 2 (A): CA 49.905 49.905 51.958 -2.053 RESID 2 (A): CB 16.707 16.707 19.517 -2.810 RESID 3 (E): N 120.007 120.007 120.137 -0.130 RESID 3 (E): HA 4.182 4.182 4.487 -0.305 RESID 3 (E): CA 53.993 53.993 56.200 -2.207 RESID 3 (E): CB 27.379 27.379 30.785 -3.406 RESID 4 (E): N 121.709 121.709 123.313 -1.604 RESID 4 (E): HA 4.288 4.288 4.457 -0.169 RESID 4 (E): CA 53.126 53.126 56.282 -3.156 RESID 4 (E): CB 28.453 28.453 30.428 -1.975 RESID 5 (E): N 124.201 124.201 120.039 4.162 RESID 5 (E): HA 4.069 4.069 4.507 -0.438 RESID 5 (E): CA 54.491 54.491 56.510 -2.019 RESID 5 (E): CB 30.450 30.450 31.192 -0.742 RESID 6 (D): N 127.838 127.838 122.892 4.946 RESID 6 (D): HA 4.667 4.667 4.704 -0.037 RESID 6 (D): CA 51.768 51.768 53.172 -1.404 RESID 6 (D): CB 40.407 40.407 42.090 -1.683 RESID 7 (F): N 129.423 129.423 115.165 14.258 RESID 7 (F): HA 3.372 3.372 4.408 -1.036 RESID 7 (F): CA 60.165 60.165 58.734 1.431 RESID 7 (F): CB 36.506 36.506 39.307 -2.801 RESID 8 (K): N 117.736 117.736 119.725 -1.989 RESID 8 (K): HA 3.485 3.485 4.249 -0.764 RESID 8 (K): CA 57.322 57.322 58.365 -1.043 RESID 8 (K): CB 28.874 28.874 33.617 -4.743 RESID 9 (T): N 117.018 117.018 116.924 0.094 RESID 9 (T): HA 3.747 3.747 4.245 -0.498 RESID 9 (T): CA 63.682 63.682 66.509 -2.827 RESID 9 (T): CB 65.715 65.715 68.668 -2.953 RESID 10 (F): N 123.333 123.333 120.515 2.818 RESID 10 (F): HA 4.082 4.082 4.663 -0.581 RESID 10 (F): CA 57.766 57.766 60.362 -2.596 RESID 10 (F): CB 34.910 34.910 38.163 -3.253 RESID 11 (L): N 121.781 121.781 120.992 0.789 RESID 11 (L): HA 2.811 2.811 3.004 -0.193 RESID 11 (L): CA 54.264 54.264 57.147 -2.883 RESID 11 (L): CB 38.576 38.576 40.325 -1.749 RESID 12 (Q): N 117.748 117.748 118.023 -0.275 RESID 12 (Q): HA 3.703 3.703 3.900 -0.197 RESID 12 (Q): CA 55.871 55.871 58.824 -2.953 RESID 12 (Q): CB 25.433 25.433 28.364 -2.932 RESID 13 (K): N 120.826 120.826 118.787 2.039 RESID 13 (K): HA 3.479 3.479 3.812 -0.333 RESID 13 (K): CA 56.725 56.725 58.620 -1.895 RESID 13 (K): CB 29.277 29.277 31.773 -2.497 RESID 14 (F): N 120.031 120.031 119.573 0.458 RESID 14 (F): HA 3.951 3.951 4.575 -0.624 RESID 14 (F): CA 59.834 59.834 60.906 -1.072 RESID 14 (F): CB 38.029 38.029 39.653 -1.624 RESID 15 (T): N 102.008 102.008 106.191 -4.183 RESID 15 (T): HA 4.125 4.125 4.775 -0.650 RESID 15 (T): CA 59.674 59.674 61.096 -1.422 RESID 15 (T): CB 67.186 67.186 69.866 -2.680 RESID 16 (S): N 111.888 111.888 117.064 -5.176 RESID 16 (S): HA 4.149 4.149 4.948 -0.799 RESID 16 (S): CA 55.591 55.591 58.146 -2.555 RESID 16 (S): CB 62.059 62.059 63.860 -1.801 RESID 17 (S): N 115.534 115.534 115.404 0.130 RESID 17 (S): HA 4.593 4.593 4.745 -0.152 RESID 17 (S): CA 53.397 53.397 58.895 -5.498 RESID 17 (S): CB 61.210 61.210 64.199 -2.989 RESID 18 (A): N 133.743 133.743 131.766 1.977 RESID 18 (A): HA 3.910 3.910 4.214 -0.304 RESID 18 (A): CA 52.774 52.774 55.994 -3.220 RESID 18 (A): CB 17.629 17.629 19.145 -1.516 RESID 19 (S): N 111.663 111.663 114.793 -3.130 RESID 19 (S): HA 4.226 4.226 4.546 -0.320 RESID 19 (S): CA 58.790 58.790 60.644 -1.854 RESID 19 (S): CB 59.603 59.603 63.178 -3.575 RESID 20 (F): N 124.209 124.209 123.908 0.301 RESID 20 (F): HA 4.178 4.178 4.197 -0.019 RESID 20 (F): CA 58.727 58.727 61.139 -2.412 RESID 20 (F): CB 36.641 36.641 39.232 -2.591 RESID 21 (Q): N 122.127 122.127 118.977 3.150 RESID 21 (Q): HA 3.329 3.329 3.948 -0.619 RESID 21 (Q): CA 57.559 57.559 59.569 -2.010 RESID 21 (Q): CB 24.851 24.851 28.349 -3.498 RESID 22 (Y): N 113.029 113.029 119.115 -6.086 RESID 22 (Y): HA 4.001 4.001 4.119 -0.118 RESID 22 (Y): CA 59.862 59.862 61.274 -1.412 RESID 22 (Y): CB 36.171 36.171 38.312 -2.141 RESID 23 (S): N 113.015 113.015 113.692 -0.677 RESID 23 (S): HA 4.448 4.448 4.388 0.060 RESID 23 (S): CA 57.971 57.971 60.968 -2.997 RESID 23 (S): CB 60.566 60.566 62.892 -2.326 RESID 24 (R): N 121.083 121.083 120.353 0.730 RESID 24 (R): HA 4.618 4.618 4.241 0.377 RESID 24 (R): CA 50.270 50.270 55.145 -4.875 RESID 24 (R): CB 27.106 27.106 30.820 -3.714 RESID 25 (I): N 118.505 118.505 120.222 -1.717 RESID 25 (I): HA 4.285 4.285 4.844 -0.559 RESID 25 (I): CA 57.702 57.702 60.433 -2.731 RESID 25 (I): CB 37.212 37.212 40.221 -3.009 RESID 26 (K): N 128.193 128.193 126.252 1.941 RESID 26 (K): HA 4.215 4.215 3.959 0.256 RESID 26 (K): CA 51.924 51.924 55.814 -3.890 RESID 26 (K): CB 28.959 28.959 33.643 -4.684 RESID 27 (F): N 120.181 120.181 117.526 2.655 RESID 27 (F): HA 4.418 4.418 4.997 -0.579 RESID 27 (F): CA 54.199 54.199 54.038 0.161 RESID 27 (F): CB 37.893 37.893 38.344 -0.452 RESID 28 (P): HA 4.837 4.837 4.767 0.070 RESID 28 (P): CA 59.214 59.214 62.947 -3.733 RESID 28 (P): CB 31.351 31.351 32.630 -1.279 RESID 29 (L): N 119.900 119.900 119.877 0.023 RESID 29 (L): HA 4.161 4.161 4.547 -0.386 RESID 29 (L): CA 52.321 52.321 54.663 -2.342 RESID 29 (L): CB 38.895 38.895 43.090 -4.195 RESID 30 (K): N 118.355 118.355 117.929 0.426 RESID 30 (K): HA 3.898 3.898 4.361 -0.463 RESID 30 (K): CA 57.617 57.617 56.229 1.388 RESID 30 (K): CB 30.548 30.548 33.511 -2.963 RESID 31 (S): N 115.800 115.800 116.543 -0.743 RESID 31 (S): HA 4.955 4.955 4.489 0.466 RESID 31 (S): CA 53.576 53.576 55.336 -1.760 RESID 31 (S): CB 58.994 58.994 63.627 -4.633 RESID 32 (P): HA 4.838 4.838 4.328 0.510 RESID 32 (P): CA 59.702 59.702 62.956 -3.254 RESID 32 (P): CB 30.240 30.240 32.247 -2.007 RESID 33 (I): N 121.187 121.187 125.142 -3.955 RESID 33 (I): HA 4.159 4.159 4.304 -0.145 RESID 33 (I): CA 59.546 59.546 61.208 -1.662 RESID 33 (I): CB 37.204 37.204 37.907 -0.703 RESID 34 (A): N 131.192 131.192 132.439 -1.247 RESID 34 (A): HA 5.175 5.175 4.882 0.293 RESID 34 (A): CA 48.478 48.478 50.702 -2.224 RESID 34 (A): CB 18.696 18.696 20.390 -1.694 RESID 35 (L): N 121.586 121.586 122.028 -0.442 RESID 35 (L): HA 4.931 4.931 4.729 0.202 RESID 35 (L): CA 50.371 50.371 52.530 -2.159 RESID 35 (L): CB 43.103 43.103 43.473 -0.370 RESID 36 (L): N 121.259 121.259 120.614 0.645 RESID 36 (L): HA 4.667 4.667 4.289 0.378 RESID 36 (L): CA 51.624 51.624 53.988 -2.364 RESID 36 (L): CB 41.877 41.877 43.168 -1.291 RESID 37 (K): N 119.341 119.341 124.574 -5.233 RESID 37 (K): HA 4.308 4.308 4.166 0.142 RESID 37 (K): CA 54.143 54.143 56.368 -2.225 RESID 37 (K): CB 31.174 31.174 31.690 -0.516 RESID 38 (D): N 119.720 119.720 119.360 0.360 RESID 38 (D): HA 4.298 4.298 4.315 -0.017 RESID 38 (D): CA 53.519 53.519 55.223 -1.704 RESID 38 (D): CB 37.584 37.584 40.093 -2.509 RESID 39 (D): N 116.408 116.408 116.789 -0.381 RESID 39 (D): HA 4.361 4.361 4.833 -0.472 RESID 39 (D): CA 51.506 51.506 53.730 -2.224 RESID 39 (D): CB 37.297 37.297 41.531 -4.234 RESID 40 (G): N 108.598 108.598 109.289 -0.691 RESID 40 (G): CA 43.584 43.584 45.645 -2.062 RESID 41 (E): N 117.861 117.861 126.418 -8.557 RESID 41 (E): HA 4.450 4.450 4.489 -0.039 RESID 41 (E): CA 54.511 54.511 55.821 -1.310 RESID 41 (E): CB 30.945 30.945 29.132 1.813 RESID 42 (T): N 119.928 119.928 114.333 5.595 RESID 42 (T): HA 4.194 4.194 4.614 -0.420 RESID 42 (T): CA 60.176 60.176 60.753 -0.577 RESID 42 (T): CB 66.163 66.163 70.502 -4.339 RESID 43 (E): N 125.102 125.102 124.231 0.871 RESID 43 (E): HA 4.893 4.893 4.534 0.359 RESID 43 (E): CA 53.090 53.090 55.897 -2.807 RESID 43 (E): CB 29.061 29.061 30.662 -1.601 RESID 44 (Q): N 124.959 124.959 121.589 3.370 RESID 44 (Q): HA 4.462 4.462 4.409 0.053 RESID 44 (Q): CA 52.126 52.126 55.150 -3.023 RESID 44 (Q): CB 29.176 29.176 32.141 -2.965 RESID 45 (T): N 113.767 113.767 113.306 0.461 RESID 45 (T): HA 5.634 5.634 5.008 0.626 RESID 45 (T): CA 56.385 56.385 60.787 -4.402 RESID 45 (T): CB 68.822 68.822 71.544 -2.722 RESID 46 (F): N 120.057 120.057 119.088 0.969 RESID 46 (F): HA 4.805 4.805 5.004 -0.199 RESID 46 (F): CA 51.951 51.951 55.489 -3.538 RESID 46 (F): CB 38.493 38.493 41.794 -3.301 RESID 47 (P): HA 4.373 4.373 4.244 0.129 RESID 47 (P): CA 60.066 60.066 62.776 -2.710 RESID 47 (P): CB 29.969 29.969 31.918 -1.949 RESID 48 (F): N 129.118 129.118 118.728 10.390 RESID 48 (F): HA 4.716 4.716 5.092 -0.376 RESID 48 (F): CA 53.642 53.642 54.877 -1.235 RESID 48 (F): CB 34.495 34.495 38.805 -4.310 RESID 49 (T): N 113.109 113.109 113.614 -0.505 RESID 49 (T): HA 4.297 4.297 4.679 -0.382 RESID 49 (T): CA 58.197 58.197 59.209 -1.012 RESID 49 (T): CB 66.854 66.854 71.841 -4.987 RESID 50 (R): N 119.044 119.044 120.209 -1.165 RESID 50 (R): HA 2.456 2.456 4.190 -1.734 RESID 50 (R): CA 56.521 56.521 59.421 -2.900 RESID 50 (R): CB 28.315 28.315 30.240 -1.925 RESID 51 (E): N 120.630 120.630 117.465 3.165 RESID 51 (E): HA 4.196 4.196 4.246 -0.050 RESID 51 (E): CA 54.701 54.701 57.132 -2.431 RESID 51 (E): CB 24.324 24.324 28.632 -4.308 RESID 52 (K): N 115.141 115.141 116.361 -1.220 RESID 52 (K): HA 4.292 4.292 4.517 -0.225 RESID 52 (K): CA 53.187 53.187 55.681 -2.494 RESID 52 (K): CB 31.194 31.194 32.660 -1.466 RESID 53 (W): N 117.588 117.588 122.895 -5.307 RESID 53 (W): HA 4.282 4.282 4.792 -0.510 RESID 53 (W): CA 56.561 56.561 57.238 -0.677 RESID 53 (W): CB 28.574 28.574 31.473 -2.899 RESID 54 (A): N 131.231 131.231 122.279 8.952 RESID 54 (A): HA 4.222 4.222 4.287 -0.065 RESID 54 (A): CA 47.138 47.138 50.711 -3.572 RESID 54 (A): CB 16.566 16.566 21.385 -4.819 RESID 55 (L): N 122.229 122.229 120.427 1.802 RESID 55 (L): HA 3.636 3.636 4.577 -0.941 RESID 55 (L): CA 52.591 52.591 53.407 -0.816 RESID 55 (L): CB 38.885 38.885 41.858 -2.973 RESID 56 (L): N 124.239 124.239 121.284 2.955 RESID 56 (L): HA 4.376 4.376 4.449 -0.073 RESID 56 (L): CA 51.116 51.116 53.438 -2.322 RESID 56 (L): CB 42.152 42.152 45.050 -2.898 RESID 57 (D): N 118.843 118.843 121.447 -2.604 RESID 57 (D): HA 4.780 4.780 5.015 -0.235 RESID 57 (D): CA 48.825 48.825 53.941 -5.116 RESID 57 (D): CB 40.656 40.656 43.128 -2.472 RESID 58 (E): N 118.066 118.066 119.501 -1.435 RESID 58 (E): HA 3.732 3.732 3.984 -0.252 RESID 58 (E): CA 56.148 56.148 59.311 -3.163 RESID 58 (E): CB 27.179 27.179 29.423 -2.244 RESID 59 (E): N 116.745 116.745 117.148 -0.403 RESID 59 (E): HA 3.867 3.867 4.201 -0.334 RESID 59 (E): CA 55.484 55.484 57.895 -2.411 RESID 59 (E): CB 26.612 26.612 28.823 -2.211 RESID 60 (T): N 116.240 116.240 116.932 -0.692 RESID 60 (T): HA 3.840 3.840 4.215 -0.375 RESID 60 (T): CA 63.401 63.401 65.374 -1.973 RESID 60 (T): CB 65.583 65.583 68.981 -3.397 RESID 61 (L): N 119.699 119.699 121.830 -2.131 RESID 61 (L): HA 3.711 3.711 4.446 -0.735 RESID 61 (L): CA 50.367 50.367 54.097 -3.730 RESID 61 (L): CB 37.650 37.650 40.937 -3.287 RESID 62 (K): N 119.750 119.750 121.331 -1.581 RESID 62 (K): HA 4.357 4.357 4.722 -0.365 RESID 62 (K): CA 52.658 52.658 54.932 -2.274 RESID 62 (K): CB 32.102 32.102 35.944 -3.842 RESID 63 (E): N 123.316 123.316 121.464 1.852 RESID 63 (E): HA 4.298 4.298 4.607 -0.309 RESID 63 (E): CA 53.975 53.975 55.725 -1.750 RESID 63 (E): CB 28.396 28.396 30.568 -2.172 RESID 64 (G): N 111.768 111.768 110.255 1.513 RESID 64 (G): CA 43.464 43.464 45.212 -1.748 RESID 65 (R): N 119.868 119.868 119.621 0.247 RESID 65 (R): HA 5.097 5.097 5.118 -0.021 RESID 65 (R): CA 52.906 52.906 55.328 -2.422 RESID 65 (R): CB 30.411 30.411 32.590 -2.179 RESID 66 (T): N 119.750 119.750 121.424 -1.674 RESID 66 (T): HA 4.633 4.633 4.660 -0.027 RESID 66 (T): CA 58.475 58.475 61.769 -3.294 RESID 66 (T): CB 68.567 68.567 70.358 -1.791 RESID 67 (T): N 120.448 120.448 114.586 5.862 RESID 67 (T): HA 4.693 4.693 4.994 -0.301 RESID 67 (T): CA 59.214 59.214 60.468 -1.254 RESID 67 (T): CB 67.414 67.414 71.238 -3.824 RESID 68 (E): N 125.400 125.400 122.390 3.010 RESID 68 (E): HA 4.387 4.387 4.665 -0.278 RESID 68 (E): CA 52.859 52.859 55.186 -2.327 RESID 68 (E): CB 28.036 28.036 32.301 -4.265 RESID 69 (E): N 123.427 123.427 119.927 3.500 RESID 69 (E): HA 4.000 4.000 4.291 -0.291 RESID 69 (E): CA 56.050 56.050 57.372 -1.322 RESID 69 (E): CB 27.102 27.102 29.917 -2.815 RESID 70 (E): N 117.356 117.356 116.559 0.797 RESID 70 (E): HA 4.162 4.162 4.432 -0.270 RESID 70 (E): CA 54.531 54.531 56.398 -1.867 RESID 70 (E): CB 26.435 26.435 30.570 -4.135 RESID 71 (G): N 107.407 107.407 108.705 -1.298 RESID 71 (G): CA 42.704 42.704 44.491 -1.787 RESID 72 (G): N 109.557 109.557 107.596 1.961 RESID 72 (G): CA 42.340 42.340 44.581 -2.241 RESID 73 (T): N 118.184 118.184 119.472 -1.288 RESID 73 (T): HA 4.857 4.857 4.670 0.187 RESID 73 (T): CA 59.730 59.730 62.670 -2.940 RESID 73 (T): CB 67.574 67.574 68.980 -1.406 RESID 74 (Y): N 131.149 131.149 130.375 0.774 RESID 74 (Y): HA 4.168 4.168 4.124 0.044 RESID 74 (Y): CA 55.312 55.312 56.743 -1.431 RESID 74 (Y): CB 37.758 37.758 37.741 0.017 RESID 75 (I): N 129.048 129.048 129.407 -0.359 RESID 75 (I): HA 4.448 4.448 4.637 -0.189 RESID 75 (I): CA 57.779 57.779 60.165 -2.386 RESID 75 (I): CB 38.479 38.479 40.014 -1.534 RESID 76 (S): N 121.904 121.904 117.217 4.687 RESID 76 (S): HA 5.030 5.030 5.053 -0.023 RESID 76 (S): CA 53.413 53.413 56.465 -3.052 RESID 76 (S): CB 61.927 61.927 65.572 -3.645 RESID 77 (H): N 118.440 118.440 115.941 2.499 RESID 77 (H): HA 5.014 5.014 4.488 0.526 RESID 77 (H): CA 50.688 50.688 54.163 -3.475 RESID 77 (H): CB 27.929 27.929 32.134 -4.205 RESID 78 (F): N 120.652 120.652 120.839 -0.187 RESID 78 (F): HA 5.173 5.173 5.194 -0.021 RESID 78 (F): CA 56.232 56.232 57.911 -1.679 RESID 78 (F): CB 35.559 35.559 39.977 -4.418 RESID 79 (T): N 117.865 117.865 116.417 1.448 RESID 79 (T): HA 3.776 3.776 4.053 -0.277 RESID 79 (T): CA 59.561 59.561 62.486 -2.925 RESID 79 (T): CB 64.685 64.685 69.079 -4.394 RESID 80 (V): N 121.160 121.160 121.456 -0.296 RESID 80 (V): HA 4.068 4.068 4.356 -0.288 RESID 80 (V): CA 59.899 59.899 61.289 -1.390 RESID 80 (V): CB 32.895 32.895 35.172 -2.277 RESID 81 (N): N 128.181 128.181 124.476 3.705 RESID 81 (N): HA 4.875 4.875 4.870 0.005 RESID 81 (N): CA 49.074 49.074 53.137 -4.063 RESID 81 (N): CB 36.209 36.209 39.584 -3.374 RESID 82 (E): N 121.769 121.769 124.450 -2.681 RESID 82 (E): HA 4.781 4.781 4.895 -0.114 RESID 82 (E): CA 51.861 51.861 53.117 -1.256 RESID 82 (E): CB 27.038 27.038 31.181 -4.143 RESID 83 (P): HA 4.209 4.209 4.454 -0.245 RESID 83 (P): CA 63.451 63.451 64.552 -1.101 RESID 83 (P): CB 29.466 29.466 32.393 -2.927 RESID 84 (A): N 113.294 113.294 117.271 -3.977 RESID 84 (A): HA 4.676 4.676 4.121 0.555 RESID 84 (A): CA 47.925 47.925 52.044 -4.119 RESID 84 (A): CB 17.610 17.610 19.973 -2.363 RESID 85 (H): N 119.622 119.622 119.545 0.077 RESID 85 (H): HA 5.579 5.579 5.888 -0.309 RESID 85 (H): CA 52.829 52.829 55.632 -2.803 RESID 85 (H): CB 28.755 28.755 33.062 -4.307 RESID 86 (K): N 124.978 124.978 124.107 0.871 RESID 86 (K): HA 5.010 5.010 4.912 0.098 RESID 86 (K): CA 51.323 51.323 55.154 -3.832 RESID 86 (K): CB 34.290 34.290 37.236 -2.946 RESID 87 (E): N 119.737 119.737 119.457 0.280 RESID 87 (E): HA 5.601 5.601 5.700 -0.099 RESID 87 (E): CA 52.704 52.704 54.732 -2.028 RESID 87 (E): CB 29.281 29.281 33.834 -4.553 RESID 88 (F): N 125.272 125.272 121.575 3.697 RESID 88 (F): HA 4.715 4.715 4.945 -0.230 RESID 88 (F): CA 53.663 53.663 56.400 -2.737 RESID 88 (F): CB 41.463 41.463 43.362 -1.899 RESID 89 (E): N 125.171 125.171 122.463 2.708 RESID 89 (E): HA 5.310 5.310 5.259 0.051 RESID 89 (E): CA 51.795 51.795 54.757 -2.962 RESID 89 (E): CB 32.550 32.550 35.262 -2.712 RESID 90 (A): N 123.704 123.704 123.902 -0.198 RESID 90 (A): HA 5.367 5.367 5.134 0.233 RESID 90 (A): CA 46.881 46.881 50.033 -3.152 RESID 90 (A): CB 21.262 21.262 22.422 -1.160 RESID 91 (G): N 106.808 106.808 107.789 -0.981 RESID 91 (G): CA 43.188 43.188 45.751 -2.563 RESID 92 (Y): N 118.939 118.939 118.794 0.145 RESID 92 (Y): HA 4.733 4.733 5.093 -0.360 RESID 92 (Y): CA 54.409 54.409 58.115 -3.707 RESID 92 (Y): CB 36.373 36.373 39.859 -3.486 RESID 93 (D): N 121.558 121.558 123.314 -1.756 RESID 93 (D): HA 4.314 4.314 4.611 -0.297 RESID 93 (D): CA 52.738 52.738 54.686 -1.948 RESID 93 (D): CB 39.069 39.069 39.639 -0.570 RESID 94 (E): N 119.338 119.338 115.169 4.169 RESID 94 (E): HA 3.931 3.931 4.443 -0.512 RESID 94 (E): CA 55.269 55.269 56.296 -1.027 RESID 94 (E): CB 25.439 25.439 30.885 -5.446 RESID 95 (S): N 113.672 113.672 116.603 -2.931 RESID 95 (S): HA 4.725 4.725 4.593 0.132 RESID 95 (S): CA 54.583 54.583 57.550 -2.967 RESID 95 (S): CB 62.698 62.698 64.532 -1.834 RESID 96 (E): N 122.863 122.863 122.023 0.840 RESID 96 (E): HA 4.432 4.432 4.747 -0.315 RESID 96 (E): CA 52.332 52.332 54.184 -1.851 RESID 96 (E): CB 26.104 26.104 30.272 -4.168 RESID 97 (P): HA 4.389 4.389 4.510 -0.121 RESID 97 (P): CA 61.454 61.454 63.042 -1.588 RESID 97 (P): CB 29.668 29.668 32.442 -2.774 RESID 98 (S): N 118.366 118.366 113.379 4.987 RESID 98 (S): HA 4.615 4.615 4.851 -0.236 RESID 98 (S): CA 57.502 57.502 58.782 -1.280 RESID 98 (S): CB 61.792 61.792 65.897 -4.105 RESID 99 (L): N 121.485 121.485 122.457 -0.972 RESID 99 (L): HA 5.180 5.180 5.001 0.179 RESID 99 (L): CA 51.593 51.593 55.218 -3.624 RESID 99 (L): CB 43.908 43.908 44.748 -0.840 RESID 100 (R): N 125.811 125.811 126.226 -0.415 RESID 100 (R): HA 5.758 5.758 5.555 0.203 RESID 100 (R): CA 52.224 52.224 54.106 -1.882 RESID 100 (R): CB 31.740 31.740 34.379 -2.639 RESID 101 (V): N 124.952 124.952 124.838 0.114 RESID 101 (V): HA 4.517 4.517 4.822 -0.305 RESID 101 (V): CA 59.407 59.407 61.186 -1.779 RESID 101 (V): CB 33.087 33.087 36.150 -3.062 RESID 102 (V): N 126.668 126.668 123.498 3.170 RESID 102 (V): HA 4.526 4.526 4.774 -0.248 RESID 102 (V): CA 59.611 59.611 60.713 -1.102 RESID 102 (V): CB 30.749 30.749 34.721 -3.972 RESID 103 (F): N 124.322 124.322 125.150 -0.828 RESID 103 (F): HA 5.837 5.837 5.373 0.464 RESID 103 (F): CA 52.830 52.830 56.160 -3.330 RESID 103 (F): CB 40.252 40.252 42.127 -1.875 RESID 104 (E): N 120.891 120.891 122.496 -1.605 RESID 104 (E): HA 5.198 5.198 5.194 0.004 RESID 104 (E): CA 52.919 52.919 54.785 -1.866 RESID 104 (E): CB 32.665 32.665 33.582 -0.917 RESID 105 (L): N 127.838 127.838 127.973 -0.135 RESID 105 (L): HA 3.930 3.930 4.113 -0.183 RESID 105 (L): CA 50.966 50.966 54.005 -3.038 RESID 105 (L): CB 39.839 39.839 41.986 -2.147 RESID 106 (T): N 123.343 123.343 122.693 0.650 RESID 106 (T): HA 4.314 4.314 4.552 -0.238 RESID 106 (T): CA 59.122 59.122 61.425 -2.303 RESID 106 (T): CB 68.330 68.330 71.225 -2.895 RESID 107 (D): N 128.035 128.035 124.862 3.173 RESID 107 (D): HA 4.167 4.167 4.256 -0.089 RESID 107 (D): CA 52.595 52.595 55.418 -2.823 RESID 107 (D): CB 37.152 37.152 40.783 -3.631 RESID 108 (G): N 101.908 101.908 101.596 0.312 RESID 108 (G): CA 43.613 43.613 45.266 -1.653 RESID 109 (K): N 120.810 120.810 121.023 -0.213 RESID 109 (K): HA 4.453 4.453 4.712 -0.259 RESID 109 (K): CA 51.965 51.965 53.892 -1.927 RESID 109 (K): CB 34.435 34.435 34.123 0.312 RESID 110 (W): N 120.865 120.865 122.435 -1.570 RESID 110 (W): HA 4.270 4.270 4.799 -0.529 RESID 110 (W): CA 54.864 54.864 58.461 -3.597 RESID 110 (W): CB 25.142 25.142 30.181 -5.040 RESID 111 (Y): N 114.452 114.452 116.799 -2.347 RESID 111 (Y): HA 5.183 5.183 5.155 0.028 RESID 111 (Y): CA 53.665 53.665 57.377 -3.712 RESID 111 (Y): CB 40.644 40.644 42.586 -1.942 RESID 112 (V): N 120.454 120.454 122.605 -2.151 RESID 112 (V): HA 4.283 4.283 4.607 -0.324 RESID 112 (V): CA 57.745 57.745 62.557 -4.812 RESID 112 (V): CB 30.303 30.303 32.189 -1.886 RESID 113 (T): N 114.151 114.151 117.847 -3.696 RESID 113 (T): HA 4.544 4.544 4.517 0.027 RESID 113 (T): CA 57.806 57.806 61.632 -3.826 RESID 113 (T): CB 66.437 66.437 70.118 -3.681 RESID 114 (D): N 119.295 119.295 120.740 -1.445 RESID 114 (D): HA 5.159 5.159 4.912 0.247 RESID 114 (D): CA 51.066 51.066 53.608 -2.542 RESID 114 (D): CB 41.002 41.002 44.693 -3.691 RESID 115 (C): N 121.495 121.495 122.670 -1.175 RESID 115 (C): HA 5.385 5.385 5.359 0.026 RESID 115 (C): CA 54.221 54.221 57.772 -3.551 RESID 115 (C): CB 28.511 28.511 31.044 -2.533 RESID 116 (Y): N 127.613 127.613 126.062 1.551 RESID 116 (Y): HA 4.899 4.899 4.915 -0.016 RESID 116 (Y): CA 55.090 55.090 57.340 -2.250 RESID 116 (Y): CB 39.100 39.100 42.093 -2.993 RESID 117 (N): N 126.273 126.273 125.725 0.548 RESID 117 (N): HA 4.670 4.670 4.842 -0.172 RESID 117 (N): CA 49.626 49.626 51.955 -2.329 RESID 117 (N): CB 39.486 39.486 40.989 -1.503 RESID 118 (D): N 124.842 124.842 125.110 -0.268 RESID 118 (D): HA 4.060 4.060 4.218 -0.158 RESID 118 (D): CA 53.561 53.561 57.121 -3.560 RESID 118 (D): CB 38.607 38.607 40.619 -2.012 RESID 119 (W): N 121.403 121.403 118.433 2.970 RESID 119 (W): HA 4.004 4.004 3.996 0.008 RESID 119 (W): CA 58.514 58.514 58.920 -0.406 RESID 119 (W): CB 27.109 27.109 29.136 -2.027 RESID 120 (Y): N 115.842 115.842 112.376 3.466 RESID 120 (Y): HA 4.808 4.808 4.717 0.091 RESID 120 (Y): CB 34.971 34.971 37.170 -2.199 RESID 121 (N): N 115.229 115.229 118.131 -2.902 RESID 121 (N): HA 4.825 4.825 5.026 -0.201 RESID 121 (N): CA 50.580 50.580 52.043 -1.463 RESID 121 (N): CB 37.735 37.735 39.941 -2.206 RESID 122 (F): N 116.514 116.514 119.001 -2.487 RESID 122 (F): HA 4.692 4.692 4.368 0.324 RESID 122 (F): CA 56.903 56.903 61.553 -4.651 RESID 122 (F): CB 37.008 37.008 39.387 -2.379 RESID 123 (D): N 116.397 116.397 118.823 -2.426 RESID 123 (D): HA 4.629 4.629 4.606 0.023 RESID 123 (D): CA 51.135 51.135 55.294 -4.159 RESID 123 (D): CB 38.284 38.284 41.289 -3.005 RESID 124 (L): N 127.948 127.948 123.066 4.882 RESID 124 (L): HA 4.380 4.380 4.814 -0.434 RESID 124 (L): CA 50.866 50.866 51.755 -0.888 RESID 124 (L): CB 40.630 40.630 41.456 -0.826 RESID 125 (P): HA 4.526 4.526 4.465 0.061 RESID 125 (P): CA 59.738 59.738 62.267 -2.529 RESID 125 (P): CB 29.914 29.914 32.706 -2.792 RESID 126 (I): N 124.581 124.581 122.041 2.540 RESID 126 (I): HA 3.522 3.522 3.796 -0.274 RESID 126 (I): CA 62.994 62.994 64.504 -1.510 RESID 126 (I): CB 35.641 35.641 37.611 -1.970 RESID 127 (N): N 115.351 115.351 115.351 0.000 RESID 127 (N): HA 4.510 4.510 4.595 -0.085 RESID 127 (N): CA 52.066 52.066 54.924 -2.858 RESID 127 (N): CB 34.765 34.765 37.690 -2.925 RESID 128 (E): N 117.871 117.871 117.940 -0.069 RESID 128 (E): HA 4.580 4.580 4.598 -0.018 RESID 128 (E): CA 53.200 53.200 55.171 -1.971 RESID 128 (E): CB 27.574 27.574 29.522 -1.948 RESID 129 (L): N 125.598 125.598 122.527 3.071 RESID 129 (L): HA 3.929 3.929 4.015 -0.086 RESID 129 (L): CA 56.888 56.888 58.264 -1.375 RESID 129 (L): CB 38.579 38.579 42.010 -3.431 RESID 130 (E): N 118.323 118.323 117.251 1.072 RESID 130 (E): HA 3.805 3.805 3.823 -0.018 RESID 130 (E): CA 57.956 57.956 59.481 -1.525 RESID 130 (E): CB 25.754 25.754 28.951 -3.197 RESID 131 (E): N 119.505 119.505 118.595 0.910 RESID 131 (E): HA 4.003 4.003 4.094 -0.091 RESID 131 (E): CA 56.386 56.386 59.599 -3.213 RESID 131 (E): CB 26.260 26.260 29.452 -3.192 RESID 132 (T): N 120.951 120.951 117.269 3.682 RESID 132 (T): HA 4.446 4.446 4.108 0.338 RESID 132 (T): CA 65.573 65.573 66.790 -1.217 RESID 132 (T): CB 65.206 65.206 68.480 -3.274 RESID 133 (I): N 122.408 122.408 119.586 2.822 RESID 133 (I): HA 3.497 3.497 3.734 -0.237 RESID 133 (I): CA 62.995 62.995 64.819 -1.824 RESID 133 (I): CB 35.865 35.865 37.315 -1.450 RESID 134 (Q): N 117.338 117.338 118.223 -0.885 RESID 134 (Q): HA 3.833 3.833 4.054 -0.221 RESID 134 (Q): CA 56.392 56.392 58.491 -2.099 RESID 134 (Q): CB 25.301 25.301 28.655 -3.354 RESID 135 (A): N 124.525 124.525 122.630 1.895 RESID 135 (A): HA 4.047 4.047 4.130 -0.083 RESID 135 (A): CA 52.691 52.691 54.857 -2.166 RESID 135 (A): CB 15.340 15.340 18.402 -3.062 RESID 136 (V): N 122.904 122.904 118.893 4.011 RESID 136 (V): HA 2.608 2.608 2.743 -0.135 RESID 136 (V): CA 63.846 63.846 65.341 -1.495 RESID 136 (V): CB 28.638 28.638 31.074 -2.436 RESID 137 (Q): N 118.061 118.061 116.967 1.094 RESID 137 (Q): HA 3.927 3.927 3.963 -0.036 RESID 137 (Q): CA 55.968 55.968 58.709 -2.741 RESID 137 (Q): CB 24.495 24.495 27.787 -3.292 RESID 138 (E): N 120.790 120.790 120.281 0.509 RESID 138 (E): HA 4.045 4.045 4.035 0.010 RESID 138 (E): CA 56.867 56.867 59.506 -2.639 RESID 138 (E): CB 26.541 26.541 29.333 -2.792 RESID 139 (E): N 121.226 121.226 118.576 2.650 RESID 139 (E): HA 4.182 4.182 4.025 0.157 RESID 139 (E): CA 56.721 56.721 59.011 -2.290 RESID 139 (E): CB 25.841 25.841 29.224 -3.384 RESID 140 (N): N 120.529 120.529 119.627 0.902 RESID 140 (N): HA 4.458 4.458 4.411 0.047 RESID 140 (N): CA 52.297 52.297 56.100 -3.803 RESID 140 (N): CB 34.807 34.807 38.086 -3.279 RESID 141 (K): N 121.169 121.169 120.029 1.140 RESID 141 (K): HA 4.064 4.064 4.104 -0.040 RESID 141 (K): CA 56.993 56.993 59.868 -2.875 RESID 141 (K): CB 29.629 29.629 31.938 -2.309 RESID 142 (A): N 120.854 120.854 122.920 -2.066 RESID 142 (A): HA 4.168 4.168 4.174 -0.006 RESID 142 (A): CA 52.204 52.204 54.651 -2.447 RESID 142 (A): CB 15.449 15.449 18.193 -2.744 RESID 143 (F): N 120.133 120.133 120.177 -0.044 RESID 143 (F): HA 4.181 4.181 4.173 0.008 RESID 143 (F): CA 58.667 58.667 61.413 -2.746 RESID 143 (F): CB 36.480 36.480 39.523 -3.043 RESID 144 (E): N 118.965 118.965 118.586 0.379 RESID 144 (E): HA 3.785 3.785 4.180 -0.395 RESID 144 (E): CA 56.663 56.663 58.785 -2.122 RESID 144 (E): CB 27.140 27.140 29.319 -2.179 RESID 145 (E): N 116.830 116.830 119.473 -2.643 RESID 145 (E): HA 3.916 3.916 4.147 -0.231 RESID 145 (E): CA 56.276 56.276 59.001 -2.725 RESID 145 (E): CB 27.198 27.198 29.986 -2.788 RESID 146 (L): N 116.089 116.089 117.087 -0.998 RESID 146 (L): HA 4.031 4.031 4.338 -0.307 RESID 146 (L): CA 52.862 52.862 55.352 -2.490 RESID 146 (L): CB 40.904 40.904 43.023 -2.119 RESID 147 (H): N 115.784 115.784 117.314 -1.530 RESID 147 (H): HA 5.004 5.004 4.877 0.127 RESID 147 (H): CA 48.853 48.853 53.032 -4.179 RESID 147 (H): CB 25.848 25.848 30.987 -5.139 N HA C CA CB H RESID 3 (E): -0.130 -0.305 ----- -2.207 -3.406 ----- RESID 4 (E): -1.604 -0.169 ----- -3.156 -1.975 ----- RESID 5 (E): 4.162 -0.438 ----- -2.019 -0.742 ----- RESID 6 (D): 4.946 -0.037 ----- -1.404 -1.683 ----- RESID 7 (F): 14.258 -1.036 ----- 1.431 -2.801 ----- RESID 8 (K): -1.989 -0.764 ----- -1.043 -4.743 ----- RESID 9 (T): 0.094 -0.498 ----- -2.827 -2.953 ----- RESID 10 (F): 2.818 -0.581 ----- -2.596 -3.253 ----- RESID 11 (L): 0.789 -0.193 ----- -2.883 -1.749 ----- RESID 12 (Q): -0.275 -0.197 ----- -2.953 -2.932 ----- RESID 13 (K): 2.039 -0.333 ----- -1.895 -2.497 ----- RESID 14 (F): 0.458 -0.624 ----- -1.072 -1.624 ----- RESID 15 (T): -4.183 -0.650 ----- -1.422 -2.680 ----- RESID 16 (S): -5.176 -0.799 ----- -2.555 -1.801 ----- RESID 17 (S): 0.130 -0.152 ----- -5.498 -2.989 ----- RESID 18 (A): 1.977 -0.304 ----- -3.220 -1.516 ----- RESID 19 (S): -3.130 -0.320 ----- -1.854 -3.575 ----- RESID 20 (F): 0.301 -0.019 ----- -2.412 -2.591 ----- RESID 21 (Q): 3.150 -0.619 ----- -2.010 -3.498 ----- RESID 22 (Y): -6.086 -0.118 ----- -1.412 -2.141 ----- RESID 23 (S): -0.677 0.060 ----- -2.997 -2.326 ----- RESID 24 (R): 0.730 0.377 ----- -4.875 -3.714 ----- RESID 25 (I): -1.717 -0.559 ----- -2.731 -3.009 ----- RESID 26 (K): 1.941 0.256 ----- -3.890 -4.684 ----- RESID 27 (F): 2.655 -0.579 ----- 0.161 -0.452 ----- RESID 28 (P): ----- 0.070 ----- -3.733 -1.279 ----- RESID 29 (L): 0.023 -0.386 ----- -2.342 -4.195 ----- RESID 30 (K): 0.426 -0.463 ----- 1.388 -2.963 ----- RESID 31 (S): -0.743 0.466 ----- -1.760 -4.633 ----- RESID 32 (P): ----- 0.510 ----- -3.254 -2.007 ----- RESID 33 (I): -3.955 -0.145 ----- -1.662 -0.703 ----- RESID 34 (A): -1.247 0.293 ----- -2.224 -1.694 ----- RESID 35 (L): -0.442 0.202 ----- -2.159 -0.370 ----- RESID 36 (L): 0.645 0.378 ----- -2.364 -1.291 ----- RESID 37 (K): -5.233 0.142 ----- -2.225 -0.516 ----- RESID 38 (D): 0.360 -0.017 ----- -1.704 -2.509 ----- RESID 39 (D): -0.381 -0.472 ----- -2.224 -4.234 ----- RESID 40 (G): -0.691 ----- ----- -2.062 ----- ----- RESID 41 (E): -8.557 -0.039 ----- -1.310 1.813 ----- RESID 42 (T): 5.595 -0.420 ----- -0.577 -4.339 ----- RESID 43 (E): 0.871 0.359 ----- -2.807 -1.601 ----- RESID 44 (Q): 3.370 0.053 ----- -3.023 -2.965 ----- RESID 45 (T): 0.461 0.626 ----- -4.402 -2.722 ----- RESID 46 (F): 0.969 -0.199 ----- -3.538 -3.301 ----- RESID 47 (P): ----- 0.129 ----- -2.710 -1.949 ----- RESID 48 (F): 10.390 -0.376 ----- -1.235 -4.310 ----- RESID 49 (T): -0.505 -0.382 ----- -1.012 -4.987 ----- RESID 50 (R): -1.165 -1.734 ----- -2.900 -1.925 ----- RESID 51 (E): 3.165 -0.050 ----- -2.431 -4.308 ----- RESID 52 (K): -1.220 -0.225 ----- -2.494 -1.466 ----- RESID 53 (W): -5.307 -0.510 ----- -0.677 -2.899 ----- RESID 54 (A): 8.952 -0.065 ----- -3.572 -4.819 ----- RESID 55 (L): 1.802 -0.941 ----- -0.816 -2.973 ----- RESID 56 (L): 2.955 -0.073 ----- -2.322 -2.898 ----- RESID 57 (D): -2.604 -0.235 ----- -5.116 -2.472 ----- RESID 58 (E): -1.435 -0.252 ----- -3.163 -2.244 ----- RESID 59 (E): -0.403 -0.334 ----- -2.411 -2.211 ----- RESID 60 (T): -0.692 -0.375 ----- -1.973 -3.397 ----- RESID 61 (L): -2.131 -0.735 ----- -3.730 -3.287 ----- RESID 62 (K): -1.581 -0.365 ----- -2.274 -3.842 ----- RESID 63 (E): 1.852 -0.309 ----- -1.750 -2.172 ----- RESID 64 (G): 1.513 ----- ----- -1.748 ----- ----- RESID 65 (R): 0.247 -0.021 ----- -2.422 -2.179 ----- RESID 66 (T): -1.674 -0.027 ----- -3.294 -1.791 ----- RESID 67 (T): 5.862 -0.301 ----- -1.254 -3.824 ----- RESID 68 (E): 3.010 -0.278 ----- -2.327 -4.265 ----- RESID 69 (E): 3.500 -0.291 ----- -1.322 -2.815 ----- RESID 70 (E): 0.797 -0.270 ----- -1.867 -4.135 ----- RESID 71 (G): -1.298 ----- ----- -1.787 ----- ----- RESID 72 (G): 1.961 ----- ----- -2.241 ----- ----- RESID 73 (T): -1.288 0.187 ----- -2.940 -1.406 ----- RESID 74 (Y): 0.774 0.044 ----- -1.431 0.017 ----- RESID 75 (I): -0.359 -0.189 ----- -2.386 -1.534 ----- RESID 76 (S): 4.687 -0.023 ----- -3.052 -3.645 ----- RESID 77 (H): 2.499 0.526 ----- -3.475 -4.205 ----- RESID 78 (F): -0.187 -0.021 ----- -1.679 -4.418 ----- RESID 79 (T): 1.448 -0.277 ----- -2.925 -4.394 ----- RESID 80 (V): -0.296 -0.288 ----- -1.390 -2.277 ----- RESID 81 (N): 3.705 0.005 ----- -4.063 -3.374 ----- RESID 82 (E): -2.681 -0.114 ----- -1.256 -4.143 ----- RESID 83 (P): ----- -0.245 ----- -1.101 -2.927 ----- RESID 84 (A): -3.977 0.555 ----- -4.119 -2.363 ----- RESID 85 (H): 0.077 -0.309 ----- -2.803 -4.307 ----- RESID 86 (K): 0.871 0.098 ----- -3.832 -2.946 ----- RESID 87 (E): 0.280 -0.099 ----- -2.028 -4.553 ----- RESID 88 (F): 3.697 -0.230 ----- -2.737 -1.899 ----- RESID 89 (E): 2.708 0.051 ----- -2.962 -2.712 ----- RESID 90 (A): -0.198 0.233 ----- -3.152 -1.160 ----- RESID 91 (G): -0.981 ----- ----- -2.563 ----- ----- RESID 92 (Y): 0.145 -0.360 ----- -3.707 -3.486 ----- RESID 93 (D): -1.756 -0.297 ----- -1.948 -0.570 ----- RESID 94 (E): 4.169 -0.512 ----- -1.027 -5.446 ----- RESID 95 (S): -2.931 0.132 ----- -2.967 -1.834 ----- RESID 96 (E): 0.840 -0.315 ----- -1.851 -4.168 ----- RESID 97 (P): ----- -0.121 ----- -1.588 -2.774 ----- RESID 98 (S): 4.987 -0.236 ----- -1.280 -4.105 ----- RESID 99 (L): -0.972 0.179 ----- -3.624 -0.840 ----- RESID 100 (R): -0.415 0.203 ----- -1.882 -2.639 ----- RESID 101 (V): 0.114 -0.305 ----- -1.779 -3.062 ----- RESID 102 (V): 3.170 -0.248 ----- -1.102 -3.972 ----- RESID 103 (F): -0.828 0.464 ----- -3.330 -1.875 ----- RESID 104 (E): -1.605 0.004 ----- -1.866 -0.917 ----- RESID 105 (L): -0.135 -0.183 ----- -3.038 -2.147 ----- RESID 106 (T): 0.650 -0.238 ----- -2.303 -2.895 ----- RESID 107 (D): 3.173 -0.089 ----- -2.823 -3.631 ----- RESID 108 (G): 0.312 ----- ----- -1.653 ----- ----- RESID 109 (K): -0.213 -0.259 ----- -1.927 0.312 ----- RESID 110 (W): -1.570 -0.529 ----- -3.597 -5.040 ----- RESID 111 (Y): -2.347 0.028 ----- -3.712 -1.942 ----- RESID 112 (V): -2.151 -0.324 ----- -4.812 -1.886 ----- RESID 113 (T): -3.696 0.027 ----- -3.826 -3.681 ----- RESID 114 (D): -1.445 0.247 ----- -2.542 -3.691 ----- RESID 115 (C): -1.175 0.026 ----- -3.551 -2.533 ----- RESID 116 (Y): 1.551 -0.016 ----- -2.250 -2.993 ----- RESID 117 (N): 0.548 -0.172 ----- -2.329 -1.503 ----- RESID 118 (D): -0.268 -0.158 ----- -3.560 -2.012 ----- RESID 119 (W): 2.970 0.008 ----- -0.406 -2.027 ----- RESID 120 (Y): 3.466 0.091 ----- ----- -2.199 ----- RESID 121 (N): -2.902 -0.201 ----- -1.463 -2.206 ----- RESID 122 (F): -2.487 0.324 ----- -4.651 -2.379 ----- RESID 123 (D): -2.426 0.023 ----- -4.159 -3.005 ----- RESID 124 (L): 4.882 -0.434 ----- -0.888 -0.826 ----- RESID 125 (P): ----- 0.061 ----- -2.529 -2.792 ----- RESID 126 (I): 2.540 -0.274 ----- -1.510 -1.970 ----- RESID 127 (N): 0.000 -0.085 ----- -2.858 -2.925 ----- RESID 128 (E): -0.069 -0.018 ----- -1.971 -1.948 ----- RESID 129 (L): 3.071 -0.086 ----- -1.375 -3.431 ----- RESID 130 (E): 1.072 -0.018 ----- -1.525 -3.197 ----- RESID 131 (E): 0.910 -0.091 ----- -3.213 -3.192 ----- RESID 132 (T): 3.682 0.338 ----- -1.217 -3.274 ----- RESID 133 (I): 2.822 -0.237 ----- -1.824 -1.450 ----- RESID 134 (Q): -0.885 -0.221 ----- -2.099 -3.354 ----- RESID 135 (A): 1.895 -0.083 ----- -2.166 -3.062 ----- RESID 136 (V): 4.011 -0.135 ----- -1.495 -2.436 ----- RESID 137 (Q): 1.094 -0.036 ----- -2.741 -3.292 ----- RESID 138 (E): 0.509 0.010 ----- -2.639 -2.792 ----- RESID 139 (E): 2.650 0.157 ----- -2.290 -3.384 ----- RESID 140 (N): 0.902 0.047 ----- -3.803 -3.279 ----- RESID 141 (K): 1.140 -0.040 ----- -2.875 -2.309 ----- RESID 142 (A): -2.066 -0.006 ----- -2.447 -2.744 ----- RESID 143 (F): -0.044 0.008 ----- -2.746 -3.043 ----- RESID 144 (E): 0.379 -0.395 ----- -2.122 -2.179 ----- RESID 145 (E): -2.643 -0.231 ----- -2.725 -2.788 ----- RESID 146 (L): -0.998 -0.307 ----- -2.490 -2.119 ----- RESID 147 (H): -1.530 0.127 ----- -4.179 -5.139 ----- DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 140 Average Difference: -0.460 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 140 Average Difference: 0.147 +/- 0.325 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: 2.628 ppm Count: 145 Average Difference: 2.389 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 2.964 ppm Count: 140 Average Difference: 2.708 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 122.358 1.316 RESID 2 (A): HA 4.262 4.262 4.683 -0.421 RESID 2 (A): CA 49.905 49.905 51.624 -1.719 RESID 2 (A): CB 16.707 16.707 20.532 -3.825 RESID 3 (E): N 120.007 120.007 120.180 -0.173 RESID 3 (E): HA 4.182 4.182 4.604 -0.422 RESID 3 (E): CA 53.993 53.993 55.983 -1.990 RESID 3 (E): CB 27.379 27.379 31.068 -3.689 RESID 4 (E): N 121.709 121.709 122.580 -0.871 RESID 4 (E): HA 4.288 4.288 4.707 -0.419 RESID 4 (E): CA 53.126 53.126 55.662 -2.536 RESID 4 (E): CB 28.453 28.453 30.555 -2.102 RESID 5 (E): N 124.201 124.201 120.195 4.006 RESID 5 (E): HA 4.069 4.069 4.348 -0.279 RESID 5 (E): CA 54.491 54.491 56.877 -2.386 RESID 5 (E): CB 30.450 30.450 30.986 -0.536 RESID 6 (D): N 127.838 127.838 120.211 7.627 RESID 6 (D): HA 4.667 4.667 4.824 -0.157 RESID 6 (D): CA 51.768 51.768 52.207 -0.439 RESID 6 (D): CB 40.407 40.407 42.167 -1.760 RESID 7 (F): N 129.423 129.423 123.406 6.017 RESID 7 (F): HA 3.372 3.372 3.919 -0.547 RESID 7 (F): CA 60.165 60.165 59.893 0.272 RESID 7 (F): CB 36.506 36.506 38.559 -2.053 RESID 8 (K): N 117.736 117.736 120.955 -3.219 RESID 8 (K): HA 3.485 3.485 4.021 -0.536 RESID 8 (K): CA 57.322 57.322 59.660 -2.338 RESID 8 (K): CB 28.874 28.874 32.185 -3.311 RESID 9 (T): N 117.018 117.018 116.656 0.362 RESID 9 (T): HA 3.747 3.747 3.933 -0.186 RESID 9 (T): CA 63.682 63.682 66.932 -3.250 RESID 9 (T): CB 65.715 65.715 68.483 -2.768 RESID 10 (F): N 123.333 123.333 123.388 -0.055 RESID 10 (F): HA 4.082 4.082 4.177 -0.095 RESID 10 (F): CA 57.766 57.766 61.685 -3.919 RESID 10 (F): CB 34.910 34.910 38.712 -3.802 RESID 11 (L): N 121.781 121.781 119.505 2.276 RESID 11 (L): HA 2.811 2.811 3.659 -0.848 RESID 11 (L): CA 54.264 54.264 58.045 -3.781 RESID 11 (L): CB 38.576 38.576 41.834 -3.257 RESID 12 (Q): N 117.748 117.748 117.172 0.576 RESID 12 (Q): HA 3.703 3.703 3.966 -0.263 RESID 12 (Q): CA 55.871 55.871 59.032 -3.161 RESID 12 (Q): CB 25.433 25.433 28.759 -3.326 RESID 13 (K): N 120.826 120.826 117.155 3.671 RESID 13 (K): HA 3.479 3.479 4.058 -0.579 RESID 13 (K): CA 56.725 56.725 58.825 -2.100 RESID 13 (K): CB 29.277 29.277 32.322 -3.045 RESID 14 (F): N 120.031 120.031 120.819 -0.788 RESID 14 (F): HA 3.951 3.951 4.281 -0.330 RESID 14 (F): CA 59.834 59.834 60.604 -0.770 RESID 14 (F): CB 38.029 38.029 38.878 -0.849 RESID 15 (T): N 102.008 102.008 107.916 -5.908 RESID 15 (T): HA 4.125 4.125 4.542 -0.417 RESID 15 (T): CA 59.674 59.674 62.841 -3.167 RESID 15 (T): CB 67.186 67.186 69.162 -1.976 RESID 16 (S): N 111.888 111.888 116.824 -4.936 RESID 16 (S): HA 4.149 4.149 5.020 -0.871 RESID 16 (S): CA 55.591 55.591 57.779 -2.188 RESID 16 (S): CB 62.059 62.059 63.686 -1.627 RESID 17 (S): N 115.534 115.534 116.295 -0.761 RESID 17 (S): HA 4.593 4.593 4.727 -0.134 RESID 17 (S): CA 53.397 53.397 58.737 -5.340 RESID 17 (S): CB 61.210 61.210 64.334 -3.124 RESID 18 (A): N 133.743 133.743 132.358 1.385 RESID 18 (A): HA 3.910 3.910 4.095 -0.185 RESID 18 (A): CA 52.774 52.774 55.932 -3.158 RESID 18 (A): CB 17.629 17.629 19.177 -1.548 RESID 19 (S): N 111.663 111.663 115.183 -3.520 RESID 19 (S): HA 4.226 4.226 4.252 -0.026 RESID 19 (S): CA 58.790 58.790 62.204 -3.414 RESID 19 (S): CB 59.603 59.603 63.110 -3.507 RESID 20 (F): N 124.209 124.209 122.329 1.880 RESID 20 (F): HA 4.178 4.178 4.217 -0.039 RESID 20 (F): CA 58.727 58.727 60.329 -1.602 RESID 20 (F): CB 36.641 36.641 39.266 -2.625 RESID 21 (Q): N 122.127 122.127 118.742 3.385 RESID 21 (Q): HA 3.329 3.329 3.904 -0.575 RESID 21 (Q): CA 57.559 57.559 59.285 -1.726 RESID 21 (Q): CB 24.851 24.851 28.385 -3.534 RESID 22 (Y): N 113.029 113.029 118.826 -5.797 RESID 22 (Y): HA 4.001 4.001 4.036 -0.035 RESID 22 (Y): CA 59.862 59.862 60.611 -0.749 RESID 22 (Y): CB 36.171 36.171 38.191 -2.020 RESID 23 (S): N 113.015 113.015 113.359 -0.344 RESID 23 (S): HA 4.448 4.448 4.286 0.162 RESID 23 (S): CA 57.971 57.971 60.378 -2.407 RESID 23 (S): CB 60.566 60.566 62.815 -2.249 RESID 24 (R): N 121.083 121.083 116.652 4.431 RESID 24 (R): HA 4.618 4.618 4.535 0.083 RESID 24 (R): CA 50.270 50.270 54.677 -4.407 RESID 24 (R): CB 27.106 27.106 31.640 -4.535 RESID 25 (I): N 118.505 118.505 121.570 -3.065 RESID 25 (I): HA 4.285 4.285 4.638 -0.353 RESID 25 (I): CA 57.702 57.702 60.922 -3.220 RESID 25 (I): CB 37.212 37.212 39.013 -1.801 RESID 26 (K): N 128.193 128.193 127.210 0.983 RESID 26 (K): HA 4.215 4.215 4.165 0.050 RESID 26 (K): CA 51.924 51.924 57.073 -5.149 RESID 26 (K): CB 28.959 28.959 33.812 -4.853 RESID 27 (F): N 120.181 120.181 115.826 4.355 RESID 27 (F): HA 4.418 4.418 4.988 -0.570 RESID 27 (F): CA 54.199 54.199 54.637 -0.438 RESID 27 (F): CB 37.893 37.893 39.161 -1.268 RESID 28 (P): HA 4.837 4.837 4.825 0.012 RESID 28 (P): CA 59.214 59.214 62.845 -3.631 RESID 28 (P): CB 31.351 31.351 33.334 -1.983 RESID 29 (L): N 119.900 119.900 119.212 0.688 RESID 29 (L): HA 4.161 4.161 4.807 -0.646 RESID 29 (L): CA 52.321 52.321 53.865 -1.544 RESID 29 (L): CB 38.895 38.895 44.297 -5.402 RESID 30 (K): N 118.355 118.355 118.199 0.156 RESID 30 (K): HA 3.898 3.898 4.484 -0.586 RESID 30 (K): CA 57.617 57.617 56.229 1.388 RESID 30 (K): CB 30.548 30.548 34.031 -3.483 RESID 31 (S): N 115.800 115.800 116.189 -0.389 RESID 31 (S): HA 4.955 4.955 4.600 0.355 RESID 31 (S): CA 53.576 53.576 54.876 -1.300 RESID 31 (S): CB 58.994 58.994 63.398 -4.404 RESID 32 (P): HA 4.838 4.838 3.785 1.053 RESID 32 (P): CA 59.702 59.702 62.439 -2.737 RESID 32 (P): CB 30.240 30.240 32.112 -1.872 RESID 33 (I): N 121.187 121.187 125.053 -3.866 RESID 33 (I): HA 4.159 4.159 3.980 0.179 RESID 33 (I): CA 59.546 59.546 61.808 -2.262 RESID 33 (I): CB 37.204 37.204 37.547 -0.343 RESID 34 (A): N 131.192 131.192 131.084 0.108 RESID 34 (A): HA 5.175 5.175 5.240 -0.065 RESID 34 (A): CA 48.478 48.478 50.824 -2.346 RESID 34 (A): CB 18.696 18.696 20.188 -1.492 RESID 35 (L): N 121.586 121.586 122.924 -1.338 RESID 35 (L): HA 4.931 4.931 4.560 0.371 RESID 35 (L): CA 50.371 50.371 52.674 -2.303 RESID 35 (L): CB 43.103 43.103 45.815 -2.712 RESID 36 (L): N 121.259 121.259 116.918 4.341 RESID 36 (L): HA 4.667 4.667 5.147 -0.480 RESID 36 (L): CA 51.624 51.624 53.190 -1.566 RESID 36 (L): CB 41.877 41.877 44.976 -3.099 RESID 37 (K): N 119.341 119.341 122.551 -3.210 RESID 37 (K): HA 4.308 4.308 4.358 -0.050 RESID 37 (K): CA 54.143 54.143 56.579 -2.436 RESID 37 (K): CB 31.174 31.174 32.275 -1.101 RESID 38 (D): N 119.720 119.720 118.272 1.448 RESID 38 (D): HA 4.298 4.298 4.370 -0.072 RESID 38 (D): CA 53.519 53.519 55.757 -2.238 RESID 38 (D): CB 37.584 37.584 39.824 -2.240 RESID 39 (D): N 116.408 116.408 119.044 -2.636 RESID 39 (D): HA 4.361 4.361 4.585 -0.224 RESID 39 (D): CA 51.506 51.506 54.094 -2.588 RESID 39 (D): CB 37.297 37.297 41.005 -3.708 RESID 40 (G): N 108.598 108.598 109.003 -0.405 RESID 40 (G): CA 43.584 43.584 45.393 -1.809 RESID 41 (E): N 117.861 117.861 126.496 -8.635 RESID 41 (E): HA 4.450 4.450 4.611 -0.161 RESID 41 (E): CA 54.511 54.511 55.295 -0.784 RESID 41 (E): CB 30.945 30.945 29.346 1.599 RESID 42 (T): N 119.928 119.928 115.640 4.288 RESID 42 (T): HA 4.194 4.194 4.579 -0.385 RESID 42 (T): CA 60.176 60.176 60.985 -0.809 RESID 42 (T): CB 66.163 66.163 70.117 -3.954 RESID 43 (E): N 125.102 125.102 125.613 -0.511 RESID 43 (E): HA 4.893 4.893 4.160 0.733 RESID 43 (E): CA 53.090 53.090 57.102 -4.012 RESID 43 (E): CB 29.061 29.061 30.151 -1.090 RESID 44 (Q): N 124.959 124.959 122.991 1.968 RESID 44 (Q): HA 4.462 4.462 4.738 -0.276 RESID 44 (Q): CA 52.126 52.126 54.611 -2.485 RESID 44 (Q): CB 29.176 29.176 32.877 -3.701 RESID 45 (T): N 113.767 113.767 114.261 -0.494 RESID 45 (T): HA 5.634 5.634 5.646 -0.012 RESID 45 (T): CA 56.385 56.385 59.908 -3.523 RESID 45 (T): CB 68.822 68.822 71.454 -2.632 RESID 46 (F): N 120.057 120.057 120.338 -0.281 RESID 46 (F): HA 4.805 4.805 5.012 -0.207 RESID 46 (F): CA 51.951 51.951 55.376 -3.425 RESID 46 (F): CB 38.493 38.493 41.857 -3.364 RESID 47 (P): HA 4.373 4.373 4.427 -0.054 RESID 47 (P): CA 60.066 60.066 62.743 -2.677 RESID 47 (P): CB 29.969 29.969 31.865 -1.896 RESID 48 (F): N 129.118 129.118 115.448 13.670 RESID 48 (F): HA 4.716 4.716 4.938 -0.222 RESID 48 (F): CA 53.642 53.642 54.914 -1.272 RESID 48 (F): CB 34.495 34.495 39.128 -4.633 RESID 49 (T): N 113.109 113.109 113.228 -0.119 RESID 49 (T): HA 4.297 4.297 4.700 -0.403 RESID 49 (T): CA 58.197 58.197 58.991 -0.794 RESID 49 (T): CB 66.854 66.854 71.735 -4.881 RESID 50 (R): N 119.044 119.044 120.584 -1.540 RESID 50 (R): HA 2.456 2.456 4.134 -1.678 RESID 50 (R): CA 56.521 56.521 59.389 -2.868 RESID 50 (R): CB 28.315 28.315 29.845 -1.530 RESID 51 (E): N 120.630 120.630 118.228 2.402 RESID 51 (E): HA 4.196 4.196 4.135 0.061 RESID 51 (E): CA 54.701 54.701 58.265 -3.564 RESID 51 (E): CB 24.324 24.324 29.204 -4.880 RESID 52 (K): N 115.141 115.141 116.396 -1.255 RESID 52 (K): HA 4.292 4.292 4.653 -0.361 RESID 52 (K): CA 53.187 53.187 55.663 -2.476 RESID 52 (K): CB 31.194 31.194 33.830 -2.636 RESID 53 (W): N 117.588 117.588 124.132 -6.544 RESID 53 (W): HA 4.282 4.282 4.578 -0.296 RESID 53 (W): CA 56.561 56.561 58.278 -1.716 RESID 53 (W): CB 28.574 28.574 30.775 -2.201 RESID 54 (A): N 131.231 131.231 127.830 3.401 RESID 54 (A): HA 4.222 4.222 4.332 -0.110 RESID 54 (A): CA 47.138 47.138 50.264 -3.126 RESID 54 (A): CB 16.566 16.566 20.622 -4.056 RESID 55 (L): N 122.229 122.229 122.785 -0.556 RESID 55 (L): HA 3.636 3.636 4.478 -0.842 RESID 55 (L): CA 52.591 52.591 54.095 -1.504 RESID 55 (L): CB 38.885 38.885 42.463 -3.578 RESID 56 (L): N 124.239 124.239 120.233 4.006 RESID 56 (L): HA 4.376 4.376 4.423 -0.047 RESID 56 (L): CA 51.116 51.116 53.155 -2.039 RESID 56 (L): CB 42.152 42.152 44.974 -2.822 RESID 57 (D): N 118.843 118.843 121.601 -2.758 RESID 57 (D): HA 4.780 4.780 5.166 -0.386 RESID 57 (D): CA 48.825 48.825 53.797 -4.972 RESID 57 (D): CB 40.656 40.656 42.441 -1.784 RESID 58 (E): N 118.066 118.066 119.298 -1.232 RESID 58 (E): HA 3.732 3.732 4.047 -0.315 RESID 58 (E): CA 56.148 56.148 59.444 -3.296 RESID 58 (E): CB 27.179 27.179 29.276 -2.097 RESID 59 (E): N 116.745 116.745 116.765 -0.020 RESID 59 (E): HA 3.867 3.867 4.276 -0.409 RESID 59 (E): CA 55.484 55.484 58.379 -2.894 RESID 59 (E): CB 26.612 26.612 28.915 -2.303 RESID 60 (T): N 116.240 116.240 116.913 -0.673 RESID 60 (T): HA 3.840 3.840 4.351 -0.511 RESID 60 (T): CA 63.401 63.401 65.161 -1.760 RESID 60 (T): CB 65.583 65.583 68.875 -3.292 RESID 61 (L): N 119.699 119.699 120.851 -1.152 RESID 61 (L): HA 3.711 3.711 3.659 0.052 RESID 61 (L): CA 50.367 50.367 53.729 -3.362 RESID 61 (L): CB 37.650 37.650 38.973 -1.323 RESID 62 (K): N 119.750 119.750 121.064 -1.314 RESID 62 (K): HA 4.357 4.357 4.582 -0.225 RESID 62 (K): CA 52.658 52.658 55.319 -2.661 RESID 62 (K): CB 32.102 32.102 34.686 -2.584 RESID 63 (E): N 123.316 123.316 121.396 1.920 RESID 63 (E): HA 4.298 4.298 4.986 -0.688 RESID 63 (E): CA 53.975 53.975 56.118 -2.143 RESID 63 (E): CB 28.396 28.396 30.112 -1.716 RESID 64 (G): N 111.768 111.768 112.753 -0.985 RESID 64 (G): CA 43.464 43.464 45.238 -1.774 RESID 65 (R): N 119.868 119.868 119.571 0.297 RESID 65 (R): HA 5.097 5.097 5.240 -0.143 RESID 65 (R): CA 52.906 52.906 54.994 -2.088 RESID 65 (R): CB 30.411 30.411 33.291 -2.881 RESID 66 (T): N 119.750 119.750 116.776 2.974 RESID 66 (T): HA 4.633 4.633 4.707 -0.074 RESID 66 (T): CA 58.475 58.475 61.164 -2.689 RESID 66 (T): CB 68.567 68.567 70.915 -2.348 RESID 67 (T): N 120.448 120.448 118.219 2.229 RESID 67 (T): HA 4.693 4.693 4.846 -0.153 RESID 67 (T): CA 59.214 59.214 61.483 -2.269 RESID 67 (T): CB 67.414 67.414 70.387 -2.973 RESID 68 (E): N 125.400 125.400 126.152 -0.752 RESID 68 (E): HA 4.387 4.387 4.581 -0.194 RESID 68 (E): CA 52.859 52.859 55.152 -2.293 RESID 68 (E): CB 28.036 28.036 30.996 -2.960 RESID 69 (E): N 123.427 123.427 120.115 3.312 RESID 69 (E): HA 4.000 4.000 4.368 -0.368 RESID 69 (E): CA 56.050 56.050 56.986 -0.936 RESID 69 (E): CB 27.102 27.102 29.719 -2.617 RESID 70 (E): N 117.356 117.356 117.228 0.128 RESID 70 (E): HA 4.162 4.162 4.502 -0.340 RESID 70 (E): CA 54.531 54.531 56.232 -1.701 RESID 70 (E): CB 26.435 26.435 30.200 -3.765 RESID 71 (G): N 107.407 107.407 108.654 -1.247 RESID 71 (G): CA 42.704 42.704 44.374 -1.670 RESID 72 (G): N 109.557 109.557 107.036 2.521 RESID 72 (G): CA 42.340 42.340 45.246 -2.906 RESID 73 (T): N 118.184 118.184 118.064 0.120 RESID 73 (T): HA 4.857 4.857 4.984 -0.127 RESID 73 (T): CA 59.730 59.730 62.749 -3.019 RESID 73 (T): CB 67.574 67.574 68.758 -1.184 RESID 74 (Y): N 131.149 131.149 129.151 1.998 RESID 74 (Y): HA 4.168 4.168 3.582 0.586 RESID 74 (Y): CA 55.312 55.312 56.802 -1.490 RESID 74 (Y): CB 37.758 37.758 39.359 -1.601 RESID 75 (I): N 129.048 129.048 125.131 3.917 RESID 75 (I): HA 4.448 4.448 4.204 0.244 RESID 75 (I): CA 57.779 57.779 60.057 -2.278 RESID 75 (I): CB 38.479 38.479 41.659 -3.180 RESID 76 (S): N 121.904 121.904 119.849 2.055 RESID 76 (S): HA 5.030 5.030 4.428 0.602 RESID 76 (S): CA 53.413 53.413 57.115 -3.702 RESID 76 (S): CB 61.927 61.927 63.780 -1.853 RESID 77 (H): N 118.440 118.440 122.206 -3.766 RESID 77 (H): HA 5.014 5.014 5.040 -0.026 RESID 77 (H): CA 50.688 50.688 54.018 -3.330 RESID 77 (H): CB 27.929 27.929 32.471 -4.542 RESID 78 (F): N 120.652 120.652 115.278 5.374 RESID 78 (F): HA 5.173 5.173 5.382 -0.209 RESID 78 (F): CA 56.232 56.232 55.598 0.634 RESID 78 (F): CB 35.559 35.559 41.694 -6.135 RESID 79 (T): N 117.865 117.865 113.715 4.150 RESID 79 (T): HA 3.776 3.776 4.107 -0.331 RESID 79 (T): CA 59.561 59.561 62.219 -2.658 RESID 79 (T): CB 64.685 64.685 69.231 -4.546 RESID 80 (V): N 121.160 121.160 120.985 0.175 RESID 80 (V): HA 4.068 4.068 4.264 -0.196 RESID 80 (V): CA 59.899 59.899 62.047 -2.148 RESID 80 (V): CB 32.895 32.895 33.895 -1.000 RESID 81 (N): N 128.181 128.181 126.031 2.150 RESID 81 (N): HA 4.875 4.875 4.985 -0.110 RESID 81 (N): CA 49.074 49.074 53.027 -3.953 RESID 81 (N): CB 36.209 36.209 38.580 -2.371 RESID 82 (E): N 121.769 121.769 124.582 -2.813 RESID 82 (E): HA 4.781 4.781 4.908 -0.127 RESID 82 (E): CA 51.861 51.861 53.229 -1.368 RESID 82 (E): CB 27.038 27.038 30.376 -3.338 RESID 83 (P): HA 4.209 4.209 4.473 -0.264 RESID 83 (P): CA 63.451 63.451 64.574 -1.123 RESID 83 (P): CB 29.466 29.466 32.239 -2.773 RESID 84 (A): N 113.294 113.294 120.003 -6.709 RESID 84 (A): HA 4.676 4.676 4.383 0.293 RESID 84 (A): CA 47.925 47.925 51.619 -3.694 RESID 84 (A): CB 17.610 17.610 19.116 -1.506 RESID 85 (H): N 119.622 119.622 118.503 1.119 RESID 85 (H): HA 5.579 5.579 4.855 0.724 RESID 85 (H): CA 52.829 52.829 56.157 -3.328 RESID 85 (H): CB 28.755 28.755 32.095 -3.340 RESID 86 (K): N 124.978 124.978 124.219 0.759 RESID 86 (K): HA 5.010 5.010 4.921 0.089 RESID 86 (K): CA 51.323 51.323 55.453 -4.130 RESID 86 (K): CB 34.290 34.290 36.959 -2.669 RESID 87 (E): N 119.737 119.737 119.726 0.011 RESID 87 (E): HA 5.601 5.601 5.062 0.539 RESID 87 (E): CA 52.704 52.704 54.433 -1.729 RESID 87 (E): CB 29.281 29.281 33.763 -4.482 RESID 88 (F): N 125.272 125.272 122.118 3.154 RESID 88 (F): HA 4.715 4.715 5.270 -0.555 RESID 88 (F): CA 53.663 53.663 56.588 -2.925 RESID 88 (F): CB 41.463 41.463 41.045 0.418 RESID 89 (E): N 125.171 125.171 126.975 -1.804 RESID 89 (E): HA 5.310 5.310 4.907 0.403 RESID 89 (E): CA 51.795 51.795 55.739 -3.944 RESID 89 (E): CB 32.550 32.550 31.467 1.083 RESID 90 (A): N 123.704 123.704 127.043 -3.339 RESID 90 (A): HA 5.367 5.367 5.056 0.311 RESID 90 (A): CA 46.881 46.881 49.769 -2.888 RESID 90 (A): CB 21.262 21.262 22.623 -1.361 RESID 91 (G): N 106.808 106.808 105.554 1.254 RESID 91 (G): CA 43.188 43.188 45.823 -2.635 RESID 92 (Y): N 118.939 118.939 119.758 -0.819 RESID 92 (Y): HA 4.733 4.733 5.032 -0.299 RESID 92 (Y): CA 54.409 54.409 59.816 -5.407 RESID 92 (Y): CB 36.373 36.373 39.357 -2.984 RESID 93 (D): N 121.558 121.558 120.532 1.026 RESID 93 (D): HA 4.314 4.314 4.452 -0.138 RESID 93 (D): CA 52.738 52.738 55.506 -2.768 RESID 93 (D): CB 39.069 39.069 41.833 -2.764 RESID 94 (E): N 119.338 119.338 118.229 1.109 RESID 94 (E): HA 3.931 3.931 4.050 -0.119 RESID 94 (E): CA 55.269 55.269 57.728 -2.459 RESID 94 (E): CB 25.439 25.439 29.093 -3.654 RESID 95 (S): N 113.672 113.672 113.795 -0.123 RESID 95 (S): HA 4.725 4.725 4.617 0.108 RESID 95 (S): CA 54.583 54.583 57.202 -2.619 RESID 95 (S): CB 62.698 62.698 64.613 -1.915 RESID 96 (E): N 122.863 122.863 121.347 1.516 RESID 96 (E): HA 4.432 4.432 4.783 -0.351 RESID 96 (E): CA 52.332 52.332 53.687 -1.355 RESID 96 (E): CB 26.104 26.104 29.684 -3.580 RESID 97 (P): HA 4.389 4.389 4.696 -0.307 RESID 97 (P): CA 61.454 61.454 62.823 -1.369 RESID 97 (P): CB 29.668 29.668 32.134 -2.466 RESID 98 (S): N 118.366 118.366 117.659 0.707 RESID 98 (S): HA 4.615 4.615 4.431 0.184 RESID 98 (S): CA 57.502 57.502 59.939 -2.437 RESID 98 (S): CB 61.792 61.792 63.935 -2.143 RESID 99 (L): N 121.485 121.485 120.615 0.870 RESID 99 (L): HA 5.180 5.180 5.144 0.036 RESID 99 (L): CA 51.593 51.593 54.580 -2.987 RESID 99 (L): CB 43.908 43.908 46.198 -2.290 RESID 100 (R): N 125.811 125.811 125.430 0.381 RESID 100 (R): HA 5.758 5.758 4.689 1.069 RESID 100 (R): CA 52.224 52.224 56.310 -4.086 RESID 100 (R): CB 31.740 31.740 31.939 -0.199 RESID 101 (V): N 124.952 124.952 122.537 2.415 RESID 101 (V): HA 4.517 4.517 4.411 0.106 RESID 101 (V): CA 59.407 59.407 60.975 -1.568 RESID 101 (V): CB 33.087 33.087 34.504 -1.417 RESID 102 (V): N 126.668 126.668 125.197 1.471 RESID 102 (V): HA 4.526 4.526 4.220 0.306 RESID 102 (V): CA 59.611 59.611 61.251 -1.640 RESID 102 (V): CB 30.749 30.749 34.419 -3.670 RESID 103 (F): N 124.322 124.322 127.010 -2.688 RESID 103 (F): HA 5.837 5.837 5.213 0.624 RESID 103 (F): CA 52.830 52.830 56.067 -3.237 RESID 103 (F): CB 40.252 40.252 41.296 -1.044 RESID 104 (E): N 120.891 120.891 120.191 0.700 RESID 104 (E): HA 5.198 5.198 4.758 0.440 RESID 104 (E): CA 52.919 52.919 54.464 -1.545 RESID 104 (E): CB 32.665 32.665 34.420 -1.755 RESID 105 (L): N 127.838 127.838 124.421 3.417 RESID 105 (L): HA 3.930 3.930 4.569 -0.639 RESID 105 (L): CA 50.966 50.966 53.199 -2.233 RESID 105 (L): CB 39.839 39.839 43.405 -3.566 RESID 106 (T): N 123.343 123.343 120.608 2.735 RESID 106 (T): HA 4.314 4.314 4.422 -0.108 RESID 106 (T): CA 59.122 59.122 61.626 -2.504 RESID 106 (T): CB 68.330 68.330 69.088 -0.757 RESID 107 (D): N 128.035 128.035 123.239 4.796 RESID 107 (D): HA 4.167 4.167 4.409 -0.242 RESID 107 (D): CA 52.595 52.595 54.421 -1.826 RESID 107 (D): CB 37.152 37.152 39.086 -1.934 RESID 108 (G): N 101.908 101.908 111.288 -9.380 RESID 108 (G): CA 43.613 43.613 45.491 -1.878 RESID 109 (K): N 120.810 120.810 121.103 -0.293 RESID 109 (K): HA 4.453 4.453 4.511 -0.058 RESID 109 (K): CA 51.965 51.965 55.581 -3.616 RESID 109 (K): CB 34.435 34.435 33.359 1.076 RESID 110 (W): N 120.865 120.865 121.842 -0.977 RESID 110 (W): HA 4.270 4.270 5.273 -1.003 RESID 110 (W): CA 54.864 54.864 57.674 -2.810 RESID 110 (W): CB 25.142 25.142 31.546 -6.404 RESID 111 (Y): N 114.452 114.452 112.926 1.526 RESID 111 (Y): HA 5.183 5.183 5.527 -0.344 RESID 111 (Y): CA 53.665 53.665 56.013 -2.348 RESID 111 (Y): CB 40.644 40.644 40.861 -0.217 RESID 112 (V): N 120.454 120.454 118.487 1.967 RESID 112 (V): HA 4.283 4.283 4.944 -0.661 RESID 112 (V): CA 57.745 57.745 60.848 -3.103 RESID 112 (V): CB 30.303 30.303 34.234 -3.931 RESID 113 (T): N 114.151 114.151 112.330 1.821 RESID 113 (T): HA 4.544 4.544 4.643 -0.099 RESID 113 (T): CA 57.806 57.806 61.608 -3.802 RESID 113 (T): CB 66.437 66.437 70.896 -4.459 RESID 114 (D): N 119.295 119.295 120.117 -0.822 RESID 114 (D): HA 5.159 5.159 5.041 0.118 RESID 114 (D): CA 51.066 51.066 53.092 -2.026 RESID 114 (D): CB 41.002 41.002 44.832 -3.830 RESID 115 (C): N 121.495 121.495 119.831 1.664 RESID 115 (C): HA 5.385 5.385 4.979 0.406 RESID 115 (C): CA 54.221 54.221 58.351 -4.130 RESID 115 (C): CB 28.511 28.511 29.825 -1.314 RESID 116 (Y): N 127.613 127.613 126.426 1.187 RESID 116 (Y): HA 4.899 4.899 4.881 0.018 RESID 116 (Y): CA 55.090 55.090 58.030 -2.940 RESID 116 (Y): CB 39.100 39.100 41.557 -2.457 RESID 117 (N): N 126.273 126.273 122.251 4.022 RESID 117 (N): HA 4.670 4.670 4.859 -0.189 RESID 117 (N): CA 49.626 49.626 52.455 -2.829 RESID 117 (N): CB 39.486 39.486 41.094 -1.608 RESID 118 (D): N 124.842 124.842 123.571 1.271 RESID 118 (D): HA 4.060 4.060 4.474 -0.414 RESID 118 (D): CA 53.561 53.561 55.209 -1.648 RESID 118 (D): CB 38.607 38.607 40.235 -1.628 RESID 119 (W): N 121.403 121.403 118.164 3.239 RESID 119 (W): HA 4.004 4.004 4.194 -0.190 RESID 119 (W): CA 58.514 58.514 57.991 0.523 RESID 119 (W): CB 27.109 27.109 29.122 -2.013 RESID 120 (Y): N 115.842 115.842 115.019 0.823 RESID 120 (Y): HA 4.808 4.808 4.689 0.119 RESID 120 (Y): CB 34.971 34.971 37.602 -2.631 RESID 121 (N): N 115.229 115.229 117.356 -2.127 RESID 121 (N): HA 4.825 4.825 4.905 -0.080 RESID 121 (N): CA 50.580 50.580 52.288 -1.708 RESID 121 (N): CB 37.735 37.735 39.492 -1.757 RESID 122 (F): N 116.514 116.514 118.569 -2.055 RESID 122 (F): HA 4.692 4.692 4.245 0.447 RESID 122 (F): CA 56.903 56.903 61.433 -4.530 RESID 122 (F): CB 37.008 37.008 39.135 -2.127 RESID 123 (D): N 116.397 116.397 118.053 -1.656 RESID 123 (D): HA 4.629 4.629 4.650 -0.021 RESID 123 (D): CA 51.135 51.135 55.087 -3.952 RESID 123 (D): CB 38.284 38.284 40.859 -2.575 RESID 124 (L): N 127.948 127.948 121.909 6.039 RESID 124 (L): HA 4.380 4.380 4.946 -0.566 RESID 124 (L): CA 50.866 50.866 50.827 0.039 RESID 124 (L): CB 40.630 40.630 43.444 -2.814 RESID 125 (P): HA 4.526 4.526 4.712 -0.186 RESID 125 (P): CA 59.738 59.738 61.832 -2.094 RESID 125 (P): CB 29.914 29.914 32.852 -2.938 RESID 126 (I): N 124.581 124.581 121.236 3.345 RESID 126 (I): HA 3.522 3.522 3.544 -0.022 RESID 126 (I): CA 62.994 62.994 64.603 -1.609 RESID 126 (I): CB 35.641 35.641 37.346 -1.705 RESID 127 (N): N 115.351 115.351 115.343 0.008 RESID 127 (N): HA 4.510 4.510 4.539 -0.029 RESID 127 (N): CA 52.066 52.066 55.035 -2.969 RESID 127 (N): CB 34.765 34.765 38.346 -3.581 RESID 128 (E): N 117.871 117.871 116.464 1.407 RESID 128 (E): HA 4.580 4.580 4.556 0.024 RESID 128 (E): CA 53.200 53.200 55.636 -2.436 RESID 128 (E): CB 27.574 27.574 30.947 -3.373 RESID 129 (L): N 125.598 125.598 123.152 2.446 RESID 129 (L): HA 3.929 3.929 4.049 -0.120 RESID 129 (L): CA 56.888 56.888 57.980 -1.092 RESID 129 (L): CB 38.579 38.579 42.014 -3.434 RESID 130 (E): N 118.323 118.323 117.974 0.349 RESID 130 (E): HA 3.805 3.805 4.055 -0.250 RESID 130 (E): CA 57.956 57.956 58.981 -1.026 RESID 130 (E): CB 25.754 25.754 29.307 -3.553 RESID 131 (E): N 119.505 119.505 118.362 1.143 RESID 131 (E): HA 4.003 4.003 4.357 -0.354 RESID 131 (E): CA 56.386 56.386 58.219 -1.833 RESID 131 (E): CB 26.260 26.260 30.534 -4.274 RESID 132 (T): N 120.951 120.951 117.727 3.224 RESID 132 (T): HA 4.446 4.446 4.128 0.318 RESID 132 (T): CA 65.573 65.573 67.514 -1.941 RESID 132 (T): CB 65.206 65.206 68.717 -3.511 RESID 133 (I): N 122.408 122.408 119.745 2.663 RESID 133 (I): HA 3.497 3.497 3.801 -0.304 RESID 133 (I): CA 62.995 62.995 64.629 -1.634 RESID 133 (I): CB 35.865 35.865 37.474 -1.609 RESID 134 (Q): N 117.338 117.338 118.609 -1.271 RESID 134 (Q): HA 3.833 3.833 4.075 -0.242 RESID 134 (Q): CA 56.392 56.392 58.258 -1.866 RESID 134 (Q): CB 25.301 25.301 28.620 -3.319 RESID 135 (A): N 124.525 124.525 123.633 0.892 RESID 135 (A): HA 4.047 4.047 4.281 -0.234 RESID 135 (A): CA 52.691 52.691 54.861 -2.170 RESID 135 (A): CB 15.340 15.340 18.415 -3.075 RESID 136 (V): N 122.904 122.904 117.113 5.791 RESID 136 (V): HA 2.608 2.608 2.262 0.346 RESID 136 (V): CA 63.846 63.846 64.553 -0.707 RESID 136 (V): CB 28.638 28.638 30.541 -1.903 RESID 137 (Q): N 118.061 118.061 116.048 2.013 RESID 137 (Q): HA 3.927 3.927 4.123 -0.196 RESID 137 (Q): CA 55.968 55.968 57.318 -1.350 RESID 137 (Q): CB 24.495 24.495 28.056 -3.561 RESID 138 (E): N 120.790 120.790 121.500 -0.710 RESID 138 (E): HA 4.045 4.045 4.031 0.014 RESID 138 (E): CA 56.867 56.867 59.586 -2.719 RESID 138 (E): CB 26.541 26.541 29.532 -2.990 RESID 139 (E): N 121.226 121.226 118.592 2.634 RESID 139 (E): HA 4.182 4.182 4.018 0.164 RESID 139 (E): CA 56.721 56.721 59.102 -2.381 RESID 139 (E): CB 25.841 25.841 29.369 -3.528 RESID 140 (N): N 120.529 120.529 118.466 2.063 RESID 140 (N): HA 4.458 4.458 4.404 0.054 RESID 140 (N): CA 52.297 52.297 55.883 -3.586 RESID 140 (N): CB 34.807 34.807 38.050 -3.243 RESID 141 (K): N 121.169 121.169 120.334 0.835 RESID 141 (K): HA 4.064 4.064 4.087 -0.023 RESID 141 (K): CA 56.993 56.993 59.436 -2.443 RESID 141 (K): CB 29.629 29.629 31.980 -2.351 RESID 142 (A): N 120.854 120.854 121.922 -1.068 RESID 142 (A): HA 4.168 4.168 4.207 -0.039 RESID 142 (A): CA 52.204 52.204 54.355 -2.151 RESID 142 (A): CB 15.449 15.449 18.436 -2.987 RESID 143 (F): N 120.133 120.133 119.523 0.610 RESID 143 (F): HA 4.181 4.181 4.283 -0.102 RESID 143 (F): CA 58.667 58.667 60.565 -1.898 RESID 143 (F): CB 36.480 36.480 40.086 -3.606 RESID 144 (E): N 118.965 118.965 119.432 -0.467 RESID 144 (E): HA 3.785 3.785 4.198 -0.413 RESID 144 (E): CA 56.663 56.663 58.798 -2.135 RESID 144 (E): CB 27.140 27.140 29.052 -1.912 RESID 145 (E): N 116.830 116.830 119.380 -2.550 RESID 145 (E): HA 3.916 3.916 4.160 -0.244 RESID 145 (E): CA 56.276 56.276 58.834 -2.558 RESID 145 (E): CB 27.198 27.198 30.016 -2.818 RESID 146 (L): N 116.089 116.089 116.715 -0.626 RESID 146 (L): HA 4.031 4.031 4.407 -0.376 RESID 146 (L): CA 52.862 52.862 55.268 -2.406 RESID 146 (L): CB 40.904 40.904 43.178 -2.274 RESID 147 (H): N 115.784 115.784 118.066 -2.282 RESID 147 (H): HA 5.004 5.004 4.862 0.142 RESID 147 (H): CA 48.853 48.853 53.055 -4.202 RESID 147 (H): CB 25.848 25.848 31.057 -5.209 N HA C CA CB H RESID 3 (E): -0.173 -0.422 ----- -1.990 -3.689 ----- RESID 4 (E): -0.871 -0.419 ----- -2.536 -2.102 ----- RESID 5 (E): 4.006 -0.279 ----- -2.386 -0.536 ----- RESID 6 (D): 7.627 -0.157 ----- -0.439 -1.760 ----- RESID 7 (F): 6.017 -0.547 ----- 0.272 -2.053 ----- RESID 8 (K): -3.219 -0.536 ----- -2.338 -3.311 ----- RESID 9 (T): 0.362 -0.186 ----- -3.250 -2.768 ----- RESID 10 (F): -0.055 -0.095 ----- -3.919 -3.802 ----- RESID 11 (L): 2.276 -0.848 ----- -3.781 -3.257 ----- RESID 12 (Q): 0.576 -0.263 ----- -3.161 -3.326 ----- RESID 13 (K): 3.671 -0.579 ----- -2.100 -3.045 ----- RESID 14 (F): -0.788 -0.330 ----- -0.770 -0.849 ----- RESID 15 (T): -5.908 -0.417 ----- -3.167 -1.976 ----- RESID 16 (S): -4.936 -0.871 ----- -2.188 -1.627 ----- RESID 17 (S): -0.761 -0.134 ----- -5.340 -3.124 ----- RESID 18 (A): 1.385 -0.185 ----- -3.158 -1.548 ----- RESID 19 (S): -3.520 -0.026 ----- -3.414 -3.507 ----- RESID 20 (F): 1.880 -0.039 ----- -1.602 -2.625 ----- RESID 21 (Q): 3.385 -0.575 ----- -1.726 -3.534 ----- RESID 22 (Y): -5.797 -0.035 ----- -0.749 -2.020 ----- RESID 23 (S): -0.344 0.162 ----- -2.407 -2.249 ----- RESID 24 (R): 4.431 0.083 ----- -4.407 -4.535 ----- RESID 25 (I): -3.065 -0.353 ----- -3.220 -1.801 ----- RESID 26 (K): 0.983 0.050 ----- -5.149 -4.853 ----- RESID 27 (F): 4.355 -0.570 ----- -0.438 -1.268 ----- RESID 28 (P): ----- 0.012 ----- -3.631 -1.983 ----- RESID 29 (L): 0.688 -0.646 ----- -1.544 -5.402 ----- RESID 30 (K): 0.156 -0.586 ----- 1.388 -3.483 ----- RESID 31 (S): -0.389 0.355 ----- -1.300 -4.404 ----- RESID 32 (P): ----- 1.053 ----- -2.737 -1.872 ----- RESID 33 (I): -3.866 0.179 ----- -2.262 -0.343 ----- RESID 34 (A): 0.108 -0.065 ----- -2.346 -1.492 ----- RESID 35 (L): -1.338 0.371 ----- -2.303 -2.712 ----- RESID 36 (L): 4.341 -0.480 ----- -1.566 -3.099 ----- RESID 37 (K): -3.210 -0.050 ----- -2.436 -1.101 ----- RESID 38 (D): 1.448 -0.072 ----- -2.238 -2.240 ----- RESID 39 (D): -2.636 -0.224 ----- -2.588 -3.708 ----- RESID 40 (G): -0.405 ----- ----- -1.809 ----- ----- RESID 41 (E): -8.635 -0.161 ----- -0.784 1.599 ----- RESID 42 (T): 4.288 -0.385 ----- -0.809 -3.954 ----- RESID 43 (E): -0.511 0.733 ----- -4.012 -1.090 ----- RESID 44 (Q): 1.968 -0.276 ----- -2.485 -3.701 ----- RESID 45 (T): -0.494 -0.012 ----- -3.523 -2.632 ----- RESID 46 (F): -0.281 -0.207 ----- -3.425 -3.364 ----- RESID 47 (P): ----- -0.054 ----- -2.677 -1.896 ----- RESID 48 (F): 13.670 -0.222 ----- -1.272 -4.633 ----- RESID 49 (T): -0.119 -0.403 ----- -0.794 -4.881 ----- RESID 50 (R): -1.540 -1.678 ----- -2.868 -1.530 ----- RESID 51 (E): 2.402 0.061 ----- -3.564 -4.880 ----- RESID 52 (K): -1.255 -0.361 ----- -2.476 -2.636 ----- RESID 53 (W): -6.544 -0.296 ----- -1.716 -2.201 ----- RESID 54 (A): 3.401 -0.110 ----- -3.126 -4.056 ----- RESID 55 (L): -0.556 -0.842 ----- -1.504 -3.578 ----- RESID 56 (L): 4.006 -0.047 ----- -2.039 -2.822 ----- RESID 57 (D): -2.758 -0.386 ----- -4.972 -1.784 ----- RESID 58 (E): -1.232 -0.315 ----- -3.296 -2.097 ----- RESID 59 (E): -0.020 -0.409 ----- -2.894 -2.303 ----- RESID 60 (T): -0.673 -0.511 ----- -1.760 -3.292 ----- RESID 61 (L): -1.152 0.052 ----- -3.362 -1.323 ----- RESID 62 (K): -1.314 -0.225 ----- -2.661 -2.584 ----- RESID 63 (E): 1.920 -0.688 ----- -2.143 -1.716 ----- RESID 64 (G): -0.985 ----- ----- -1.774 ----- ----- RESID 65 (R): 0.297 -0.143 ----- -2.088 -2.881 ----- RESID 66 (T): 2.974 -0.074 ----- -2.689 -2.348 ----- RESID 67 (T): 2.229 -0.153 ----- -2.269 -2.973 ----- RESID 68 (E): -0.752 -0.194 ----- -2.293 -2.960 ----- RESID 69 (E): 3.312 -0.368 ----- -0.936 -2.617 ----- RESID 70 (E): 0.128 -0.340 ----- -1.701 -3.765 ----- RESID 71 (G): -1.247 ----- ----- -1.670 ----- ----- RESID 72 (G): 2.521 ----- ----- -2.906 ----- ----- RESID 73 (T): 0.120 -0.127 ----- -3.019 -1.184 ----- RESID 74 (Y): 1.998 0.586 ----- -1.490 -1.601 ----- RESID 75 (I): 3.917 0.244 ----- -2.278 -3.180 ----- RESID 76 (S): 2.055 0.602 ----- -3.702 -1.853 ----- RESID 77 (H): -3.766 -0.026 ----- -3.330 -4.542 ----- RESID 78 (F): 5.374 -0.209 ----- 0.634 -6.135 ----- RESID 79 (T): 4.150 -0.331 ----- -2.658 -4.546 ----- RESID 80 (V): 0.175 -0.196 ----- -2.148 -1.000 ----- RESID 81 (N): 2.150 -0.110 ----- -3.953 -2.371 ----- RESID 82 (E): -2.813 -0.127 ----- -1.368 -3.338 ----- RESID 83 (P): ----- -0.264 ----- -1.123 -2.773 ----- RESID 84 (A): -6.709 0.293 ----- -3.694 -1.506 ----- RESID 85 (H): 1.119 0.724 ----- -3.328 -3.340 ----- RESID 86 (K): 0.759 0.089 ----- -4.130 -2.669 ----- RESID 87 (E): 0.011 0.539 ----- -1.729 -4.482 ----- RESID 88 (F): 3.154 -0.555 ----- -2.925 0.418 ----- RESID 89 (E): -1.804 0.403 ----- -3.944 1.083 ----- RESID 90 (A): -3.339 0.311 ----- -2.888 -1.361 ----- RESID 91 (G): 1.254 ----- ----- -2.635 ----- ----- RESID 92 (Y): -0.819 -0.299 ----- -5.407 -2.984 ----- RESID 93 (D): 1.026 -0.138 ----- -2.768 -2.764 ----- RESID 94 (E): 1.109 -0.119 ----- -2.459 -3.654 ----- RESID 95 (S): -0.123 0.108 ----- -2.619 -1.915 ----- RESID 96 (E): 1.516 -0.351 ----- -1.355 -3.580 ----- RESID 97 (P): ----- -0.307 ----- -1.369 -2.466 ----- RESID 98 (S): 0.707 0.184 ----- -2.437 -2.143 ----- RESID 99 (L): 0.870 0.036 ----- -2.987 -2.290 ----- RESID 100 (R): 0.381 1.069 ----- -4.086 -0.199 ----- RESID 101 (V): 2.415 0.106 ----- -1.568 -1.417 ----- RESID 102 (V): 1.471 0.306 ----- -1.640 -3.670 ----- RESID 103 (F): -2.688 0.624 ----- -3.237 -1.044 ----- RESID 104 (E): 0.700 0.440 ----- -1.545 -1.755 ----- RESID 105 (L): 3.417 -0.639 ----- -2.233 -3.566 ----- RESID 106 (T): 2.735 -0.108 ----- -2.504 -0.757 ----- RESID 107 (D): 4.796 -0.242 ----- -1.826 -1.934 ----- RESID 108 (G): -9.380 ----- ----- -1.878 ----- ----- RESID 109 (K): -0.293 -0.058 ----- -3.616 1.076 ----- RESID 110 (W): -0.977 -1.003 ----- -2.810 -6.404 ----- RESID 111 (Y): 1.526 -0.344 ----- -2.348 -0.217 ----- RESID 112 (V): 1.967 -0.661 ----- -3.103 -3.931 ----- RESID 113 (T): 1.821 -0.099 ----- -3.802 -4.459 ----- RESID 114 (D): -0.822 0.118 ----- -2.026 -3.830 ----- RESID 115 (C): 1.664 0.406 ----- -4.130 -1.314 ----- RESID 116 (Y): 1.187 0.018 ----- -2.940 -2.457 ----- RESID 117 (N): 4.022 -0.189 ----- -2.829 -1.608 ----- RESID 118 (D): 1.271 -0.414 ----- -1.648 -1.628 ----- RESID 119 (W): 3.239 -0.190 ----- 0.523 -2.013 ----- RESID 120 (Y): 0.823 0.119 ----- ----- -2.631 ----- RESID 121 (N): -2.127 -0.080 ----- -1.708 -1.757 ----- RESID 122 (F): -2.055 0.447 ----- -4.530 -2.127 ----- RESID 123 (D): -1.656 -0.021 ----- -3.952 -2.575 ----- RESID 124 (L): 6.039 -0.566 ----- 0.039 -2.814 ----- RESID 125 (P): ----- -0.186 ----- -2.094 -2.938 ----- RESID 126 (I): 3.345 -0.022 ----- -1.609 -1.705 ----- RESID 127 (N): 0.008 -0.029 ----- -2.969 -3.581 ----- RESID 128 (E): 1.407 0.024 ----- -2.436 -3.373 ----- RESID 129 (L): 2.446 -0.120 ----- -1.092 -3.434 ----- RESID 130 (E): 0.349 -0.250 ----- -1.026 -3.553 ----- RESID 131 (E): 1.143 -0.354 ----- -1.833 -4.274 ----- RESID 132 (T): 3.224 0.318 ----- -1.941 -3.511 ----- RESID 133 (I): 2.663 -0.304 ----- -1.634 -1.609 ----- RESID 134 (Q): -1.271 -0.242 ----- -1.866 -3.319 ----- RESID 135 (A): 0.892 -0.234 ----- -2.170 -3.075 ----- RESID 136 (V): 5.791 0.346 ----- -0.707 -1.903 ----- RESID 137 (Q): 2.013 -0.196 ----- -1.350 -3.561 ----- RESID 138 (E): -0.710 0.014 ----- -2.719 -2.990 ----- RESID 139 (E): 2.634 0.164 ----- -2.381 -3.528 ----- RESID 140 (N): 2.063 0.054 ----- -3.586 -3.243 ----- RESID 141 (K): 0.835 -0.023 ----- -2.443 -2.351 ----- RESID 142 (A): -1.068 -0.039 ----- -2.151 -2.987 ----- RESID 143 (F): 0.610 -0.102 ----- -1.898 -3.606 ----- RESID 144 (E): -0.467 -0.413 ----- -2.135 -1.912 ----- RESID 145 (E): -2.550 -0.244 ----- -2.558 -2.818 ----- RESID 146 (L): -0.626 -0.376 ----- -2.406 -2.274 ----- RESID 147 (H): -2.282 0.142 ----- -4.202 -5.209 ----- DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 140 Average Difference: -0.520 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 140 Average Difference: 0.130 +/- 0.376 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: 2.652 ppm Count: 145 Average Difference: 2.391 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 2.952 ppm Count: 140 Average Difference: 2.641 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 124.736 -1.062 RESID 2 (A): HA 4.262 4.262 4.360 -0.098 RESID 2 (A): CA 49.905 49.905 52.140 -2.235 RESID 2 (A): CB 16.707 16.707 19.282 -2.575 RESID 3 (E): N 120.007 120.007 121.332 -1.325 RESID 3 (E): HA 4.182 4.182 4.495 -0.313 RESID 3 (E): CA 53.993 53.993 55.328 -1.335 RESID 3 (E): CB 27.379 27.379 29.017 -1.638 RESID 4 (E): N 121.709 121.709 123.861 -2.152 RESID 4 (E): HA 4.288 4.288 4.332 -0.044 RESID 4 (E): CA 53.126 53.126 55.996 -2.870 RESID 4 (E): CB 28.453 28.453 30.372 -1.919 RESID 5 (E): N 124.201 124.201 120.342 3.859 RESID 5 (E): HA 4.069 4.069 4.516 -0.447 RESID 5 (E): CA 54.491 54.491 56.063 -1.572 RESID 5 (E): CB 30.450 30.450 31.135 -0.685 RESID 6 (D): N 127.838 127.838 119.782 8.056 RESID 6 (D): HA 4.667 4.667 4.820 -0.153 RESID 6 (D): CA 51.768 51.768 52.909 -1.141 RESID 6 (D): CB 40.407 40.407 42.426 -2.019 RESID 7 (F): N 129.423 129.423 116.079 13.344 RESID 7 (F): HA 3.372 3.372 4.340 -0.968 RESID 7 (F): CA 60.165 60.165 59.007 1.158 RESID 7 (F): CB 36.506 36.506 39.124 -2.618 RESID 8 (K): N 117.736 117.736 120.035 -2.299 RESID 8 (K): HA 3.485 3.485 4.263 -0.778 RESID 8 (K): CA 57.322 57.322 57.871 -0.549 RESID 8 (K): CB 28.874 28.874 32.632 -3.757 RESID 9 (T): N 117.018 117.018 115.303 1.715 RESID 9 (T): HA 3.747 3.747 4.340 -0.593 RESID 9 (T): CA 63.682 63.682 65.854 -2.172 RESID 9 (T): CB 65.715 65.715 68.488 -2.773 RESID 10 (F): N 123.333 123.333 120.524 2.809 RESID 10 (F): HA 4.082 4.082 4.504 -0.422 RESID 10 (F): CA 57.766 57.766 59.999 -2.233 RESID 10 (F): CB 34.910 34.910 38.036 -3.126 RESID 11 (L): N 121.781 121.781 120.572 1.209 RESID 11 (L): HA 2.811 2.811 3.055 -0.244 RESID 11 (L): CA 54.264 54.264 56.990 -2.726 RESID 11 (L): CB 38.576 38.576 41.334 -2.758 RESID 12 (Q): N 117.748 117.748 118.514 -0.766 RESID 12 (Q): HA 3.703 3.703 3.847 -0.144 RESID 12 (Q): CA 55.871 55.871 59.072 -3.201 RESID 12 (Q): CB 25.433 25.433 28.464 -3.031 RESID 13 (K): N 120.826 120.826 120.212 0.614 RESID 13 (K): HA 3.479 3.479 4.111 -0.632 RESID 13 (K): CA 56.725 56.725 59.176 -2.451 RESID 13 (K): CB 29.277 29.277 32.345 -3.068 RESID 14 (F): N 120.031 120.031 117.717 2.314 RESID 14 (F): HA 3.951 3.951 4.697 -0.746 RESID 14 (F): CA 59.834 59.834 59.102 0.732 RESID 14 (F): CB 38.029 38.029 39.168 -1.139 RESID 15 (T): N 102.008 102.008 107.424 -5.416 RESID 15 (T): HA 4.125 4.125 4.660 -0.535 RESID 15 (T): CA 59.674 59.674 61.634 -1.960 RESID 15 (T): CB 67.186 67.186 70.341 -3.155 RESID 16 (S): N 111.888 111.888 117.357 -5.469 RESID 16 (S): HA 4.149 4.149 4.998 -0.849 RESID 16 (S): CA 55.591 55.591 57.915 -2.324 RESID 16 (S): CB 62.059 62.059 64.693 -2.634 RESID 17 (S): N 115.534 115.534 115.765 -0.231 RESID 17 (S): HA 4.593 4.593 4.839 -0.246 RESID 17 (S): CA 53.397 53.397 57.401 -4.003 RESID 17 (S): CB 61.210 61.210 64.373 -3.163 RESID 18 (A): N 133.743 133.743 132.610 1.133 RESID 18 (A): HA 3.910 3.910 4.111 -0.201 RESID 18 (A): CA 52.774 52.774 55.600 -2.826 RESID 18 (A): CB 17.629 17.629 19.005 -1.376 RESID 19 (S): N 111.663 111.663 113.975 -2.312 RESID 19 (S): HA 4.226 4.226 4.326 -0.100 RESID 19 (S): CA 58.790 58.790 61.721 -2.931 RESID 19 (S): CB 59.603 59.603 63.239 -3.636 RESID 20 (F): N 124.209 124.209 122.792 1.417 RESID 20 (F): HA 4.178 4.178 4.442 -0.264 RESID 20 (F): CA 58.727 58.727 60.344 -1.617 RESID 20 (F): CB 36.641 36.641 38.738 -2.097 RESID 21 (Q): N 122.127 122.127 119.745 2.382 RESID 21 (Q): HA 3.329 3.329 3.486 -0.157 RESID 21 (Q): CA 57.559 57.559 59.661 -2.102 RESID 21 (Q): CB 24.851 24.851 28.240 -3.389 RESID 22 (Y): N 113.029 113.029 117.657 -4.628 RESID 22 (Y): HA 4.001 4.001 3.977 0.024 RESID 22 (Y): CA 59.862 59.862 60.343 -0.481 RESID 22 (Y): CB 36.171 36.171 38.195 -2.024 RESID 23 (S): N 113.015 113.015 112.555 0.460 RESID 23 (S): HA 4.448 4.448 4.390 0.058 RESID 23 (S): CA 57.971 57.971 59.887 -1.916 RESID 23 (S): CB 60.566 60.566 62.868 -2.302 RESID 24 (R): N 121.083 121.083 118.559 2.524 RESID 24 (R): HA 4.618 4.618 4.757 -0.139 RESID 24 (R): CA 50.270 50.270 54.371 -4.101 RESID 24 (R): CB 27.106 27.106 30.638 -3.532 RESID 25 (I): N 118.505 118.505 120.405 -1.900 RESID 25 (I): HA 4.285 4.285 4.626 -0.341 RESID 25 (I): CA 57.702 57.702 60.375 -2.673 RESID 25 (I): CB 37.212 37.212 41.949 -4.737 RESID 26 (K): N 128.193 128.193 129.021 -0.828 RESID 26 (K): HA 4.215 4.215 4.371 -0.156 RESID 26 (K): CA 51.924 51.924 54.899 -2.975 RESID 26 (K): CB 28.959 28.959 31.385 -2.426 RESID 27 (F): N 120.181 120.181 120.597 -0.416 RESID 27 (F): HA 4.418 4.418 4.880 -0.462 RESID 27 (F): CA 54.199 54.199 54.341 -0.142 RESID 27 (F): CB 37.893 37.893 38.355 -0.462 RESID 28 (P): HA 4.837 4.837 5.024 -0.187 RESID 28 (P): CA 59.214 59.214 62.713 -3.499 RESID 28 (P): CB 31.351 31.351 33.466 -2.115 RESID 29 (L): N 119.900 119.900 122.182 -2.282 RESID 29 (L): HA 4.161 4.161 4.631 -0.470 RESID 29 (L): CA 52.321 52.321 53.815 -1.494 RESID 29 (L): CB 38.895 38.895 43.143 -4.248 RESID 30 (K): N 118.355 118.355 119.393 -1.038 RESID 30 (K): HA 3.898 3.898 4.351 -0.453 RESID 30 (K): CA 57.617 57.617 56.566 1.051 RESID 30 (K): CB 30.548 30.548 33.259 -2.711 RESID 31 (S): N 115.800 115.800 115.179 0.621 RESID 31 (S): HA 4.955 4.955 4.595 0.360 RESID 31 (S): CA 53.576 53.576 55.740 -2.164 RESID 31 (S): CB 58.994 58.994 63.114 -4.120 RESID 32 (P): HA 4.838 4.838 3.851 0.987 RESID 32 (P): CA 59.702 59.702 62.419 -2.717 RESID 32 (P): CB 30.240 30.240 32.352 -2.112 RESID 33 (I): N 121.187 121.187 124.543 -3.356 RESID 33 (I): HA 4.159 4.159 4.066 0.093 RESID 33 (I): CA 59.546 59.546 61.807 -2.261 RESID 33 (I): CB 37.204 37.204 38.975 -1.771 RESID 34 (A): N 131.192 131.192 129.148 2.044 RESID 34 (A): HA 5.175 5.175 4.813 0.362 RESID 34 (A): CA 48.478 48.478 51.554 -3.076 RESID 34 (A): CB 18.696 18.696 21.257 -2.561 RESID 35 (L): N 121.586 121.586 123.106 -1.520 RESID 35 (L): HA 4.931 4.931 4.445 0.486 RESID 35 (L): CA 50.371 50.371 52.215 -1.844 RESID 35 (L): CB 43.103 43.103 44.924 -1.821 RESID 36 (L): N 121.259 121.259 124.007 -2.748 RESID 36 (L): HA 4.667 4.667 4.161 0.506 RESID 36 (L): CA 51.624 51.624 54.664 -3.040 RESID 36 (L): CB 41.877 41.877 40.967 0.910 RESID 37 (K): N 119.341 119.341 124.604 -5.263 RESID 37 (K): HA 4.308 4.308 4.088 0.220 RESID 37 (K): CA 54.143 54.143 56.714 -2.571 RESID 37 (K): CB 31.174 31.174 32.900 -1.726 RESID 38 (D): N 119.720 119.720 120.296 -0.576 RESID 38 (D): HA 4.298 4.298 4.573 -0.275 RESID 38 (D): CA 53.519 53.519 55.093 -1.574 RESID 38 (D): CB 37.584 37.584 39.459 -1.875 RESID 39 (D): N 116.408 116.408 119.082 -2.674 RESID 39 (D): HA 4.361 4.361 4.716 -0.355 RESID 39 (D): CA 51.506 51.506 53.915 -2.409 RESID 39 (D): CB 37.297 37.297 41.456 -4.159 RESID 40 (G): N 108.598 108.598 110.511 -1.913 RESID 40 (G): CA 43.584 43.584 46.258 -2.674 RESID 41 (E): N 117.861 117.861 125.337 -7.476 RESID 41 (E): HA 4.450 4.450 4.418 0.032 RESID 41 (E): CA 54.511 54.511 55.946 -1.435 RESID 41 (E): CB 30.945 30.945 28.566 2.379 RESID 42 (T): N 119.928 119.928 117.177 2.751 RESID 42 (T): HA 4.194 4.194 4.594 -0.400 RESID 42 (T): CA 60.176 60.176 61.188 -1.012 RESID 42 (T): CB 66.163 66.163 70.055 -3.892 RESID 43 (E): N 125.102 125.102 124.552 0.550 RESID 43 (E): HA 4.893 4.893 4.267 0.626 RESID 43 (E): CA 53.090 53.090 56.974 -3.884 RESID 43 (E): CB 29.061 29.061 30.148 -1.087 RESID 44 (Q): N 124.959 124.959 121.535 3.424 RESID 44 (Q): HA 4.462 4.462 4.516 -0.054 RESID 44 (Q): CA 52.126 52.126 55.259 -3.133 RESID 44 (Q): CB 29.176 29.176 32.686 -3.510 RESID 45 (T): N 113.767 113.767 113.137 0.630 RESID 45 (T): HA 5.634 5.634 5.430 0.204 RESID 45 (T): CA 56.385 56.385 60.818 -4.433 RESID 45 (T): CB 68.822 68.822 71.741 -2.919 RESID 46 (F): N 120.057 120.057 120.801 -0.744 RESID 46 (F): HA 4.805 4.805 5.008 -0.203 RESID 46 (F): CA 51.951 51.951 55.771 -3.820 RESID 46 (F): CB 38.493 38.493 43.381 -4.888 RESID 47 (P): HA 4.373 4.373 4.165 0.208 RESID 47 (P): CA 60.066 60.066 62.599 -2.533 RESID 47 (P): CB 29.969 29.969 31.654 -1.685 RESID 48 (F): N 129.118 129.118 117.840 11.278 RESID 48 (F): HA 4.716 4.716 4.876 -0.160 RESID 48 (F): CA 53.642 53.642 55.039 -1.397 RESID 48 (F): CB 34.495 34.495 38.450 -3.955 RESID 49 (T): N 113.109 113.109 111.977 1.132 RESID 49 (T): HA 4.297 4.297 4.699 -0.402 RESID 49 (T): CA 58.197 58.197 58.919 -0.722 RESID 49 (T): CB 66.854 66.854 72.100 -5.246 RESID 50 (R): N 119.044 119.044 121.064 -2.020 RESID 50 (R): HA 2.456 2.456 3.964 -1.508 RESID 50 (R): CA 56.521 56.521 59.425 -2.904 RESID 50 (R): CB 28.315 28.315 29.664 -1.349 RESID 51 (E): N 120.630 120.630 119.092 1.538 RESID 51 (E): HA 4.196 4.196 4.074 0.122 RESID 51 (E): CA 54.701 54.701 58.401 -3.700 RESID 51 (E): CB 24.324 24.324 29.366 -5.043 RESID 52 (K): N 115.141 115.141 115.142 -0.001 RESID 52 (K): HA 4.292 4.292 4.551 -0.259 RESID 52 (K): CA 53.187 53.187 55.500 -2.313 RESID 52 (K): CB 31.194 31.194 32.667 -1.473 RESID 53 (W): N 117.588 117.588 122.999 -5.411 RESID 53 (W): HA 4.282 4.282 4.639 -0.357 RESID 53 (W): CA 56.561 56.561 58.395 -1.834 RESID 53 (W): CB 28.574 28.574 30.733 -2.159 RESID 54 (A): N 131.231 131.231 128.337 2.894 RESID 54 (A): HA 4.222 4.222 4.366 -0.144 RESID 54 (A): CA 47.138 47.138 50.433 -3.295 RESID 54 (A): CB 16.566 16.566 20.901 -4.335 RESID 55 (L): N 122.229 122.229 122.084 0.145 RESID 55 (L): HA 3.636 3.636 4.641 -1.005 RESID 55 (L): CA 52.591 52.591 54.255 -1.665 RESID 55 (L): CB 38.885 38.885 42.099 -3.214 RESID 56 (L): N 124.239 124.239 120.797 3.442 RESID 56 (L): HA 4.376 4.376 4.448 -0.072 RESID 56 (L): CA 51.116 51.116 52.889 -1.773 RESID 56 (L): CB 42.152 42.152 44.307 -2.155 RESID 57 (D): N 118.843 118.843 121.461 -2.618 RESID 57 (D): HA 4.780 4.780 5.131 -0.351 RESID 57 (D): CA 48.825 48.825 53.418 -4.593 RESID 57 (D): CB 40.656 40.656 42.667 -2.011 RESID 58 (E): N 118.066 118.066 120.615 -2.549 RESID 58 (E): HA 3.732 3.732 4.077 -0.345 RESID 58 (E): CA 56.148 56.148 59.538 -3.390 RESID 58 (E): CB 27.179 27.179 29.904 -2.725 RESID 59 (E): N 116.745 116.745 117.282 -0.537 RESID 59 (E): HA 3.867 3.867 4.203 -0.336 RESID 59 (E): CA 55.484 55.484 59.131 -3.647 RESID 59 (E): CB 26.612 26.612 29.602 -2.990 RESID 60 (T): N 116.240 116.240 115.257 0.983 RESID 60 (T): HA 3.840 3.840 4.267 -0.427 RESID 60 (T): CA 63.401 63.401 65.868 -2.467 RESID 60 (T): CB 65.583 65.583 69.081 -3.498 RESID 61 (L): N 119.699 119.699 121.314 -1.615 RESID 61 (L): HA 3.711 3.711 4.378 -0.667 RESID 61 (L): CA 50.367 50.367 53.929 -3.562 RESID 61 (L): CB 37.650 37.650 40.599 -2.949 RESID 62 (K): N 119.750 119.750 121.211 -1.461 RESID 62 (K): HA 4.357 4.357 4.626 -0.269 RESID 62 (K): CA 52.658 52.658 55.007 -2.349 RESID 62 (K): CB 32.102 32.102 35.498 -3.397 RESID 63 (E): N 123.316 123.316 119.526 3.790 RESID 63 (E): HA 4.298 4.298 5.091 -0.793 RESID 63 (E): CA 53.975 53.975 55.569 -1.593 RESID 63 (E): CB 28.396 28.396 30.795 -2.399 RESID 64 (G): N 111.768 111.768 111.662 0.106 RESID 64 (G): CA 43.464 43.464 45.067 -1.603 RESID 65 (R): N 119.868 119.868 119.677 0.191 RESID 65 (R): HA 5.097 5.097 5.113 -0.016 RESID 65 (R): CA 52.906 52.906 55.703 -2.797 RESID 65 (R): CB 30.411 30.411 32.412 -2.001 RESID 66 (T): N 119.750 119.750 119.017 0.733 RESID 66 (T): HA 4.633 4.633 4.788 -0.155 RESID 66 (T): CA 58.475 58.475 60.770 -2.295 RESID 66 (T): CB 68.567 68.567 72.216 -3.649 RESID 67 (T): N 120.448 120.448 117.977 2.471 RESID 67 (T): HA 4.693 4.693 5.087 -0.394 RESID 67 (T): CA 59.214 59.214 61.751 -2.537 RESID 67 (T): CB 67.414 67.414 70.696 -3.282 RESID 68 (E): N 125.400 125.400 126.676 -1.276 RESID 68 (E): HA 4.387 4.387 4.622 -0.235 RESID 68 (E): CA 52.859 52.859 55.123 -2.264 RESID 68 (E): CB 28.036 28.036 31.512 -3.476 RESID 69 (E): N 123.427 123.427 121.650 1.777 RESID 69 (E): HA 4.000 4.000 4.108 -0.108 RESID 69 (E): CA 56.050 56.050 58.814 -2.764 RESID 69 (E): CB 27.102 27.102 30.124 -3.022 RESID 70 (E): N 117.356 117.356 116.124 1.232 RESID 70 (E): HA 4.162 4.162 4.418 -0.256 RESID 70 (E): CA 54.531 54.531 56.382 -1.851 RESID 70 (E): CB 26.435 26.435 29.779 -3.344 RESID 71 (G): N 107.407 107.407 108.255 -0.848 RESID 71 (G): CA 42.704 42.704 45.828 -3.124 RESID 72 (G): N 109.557 109.557 107.269 2.288 RESID 72 (G): CA 42.340 42.340 45.148 -2.808 RESID 73 (T): N 118.184 118.184 118.947 -0.763 RESID 73 (T): HA 4.857 4.857 4.658 0.199 RESID 73 (T): CA 59.730 59.730 63.752 -4.022 RESID 73 (T): CB 67.574 67.574 68.202 -0.628 RESID 74 (Y): N 131.149 131.149 129.233 1.916 RESID 74 (Y): HA 4.168 4.168 3.950 0.218 RESID 74 (Y): CA 55.312 55.312 58.559 -3.247 RESID 74 (Y): CB 37.758 37.758 38.724 -0.966 RESID 75 (I): N 129.048 129.048 126.878 2.170 RESID 75 (I): HA 4.448 4.448 4.376 0.072 RESID 75 (I): CA 57.779 57.779 59.989 -2.210 RESID 75 (I): CB 38.479 38.479 40.607 -2.128 RESID 76 (S): N 121.904 121.904 117.985 3.919 RESID 76 (S): HA 5.030 5.030 5.038 -0.008 RESID 76 (S): CA 53.413 53.413 57.385 -3.972 RESID 76 (S): CB 61.927 61.927 64.735 -2.808 RESID 77 (H): N 118.440 118.440 118.777 -0.337 RESID 77 (H): HA 5.014 5.014 4.860 0.154 RESID 77 (H): CA 50.688 50.688 54.469 -3.781 RESID 77 (H): CB 27.929 27.929 31.827 -3.898 RESID 78 (F): N 120.652 120.652 116.794 3.858 RESID 78 (F): HA 5.173 5.173 5.341 -0.168 RESID 78 (F): CA 56.232 56.232 56.320 -0.088 RESID 78 (F): CB 35.559 35.559 40.356 -4.797 RESID 79 (T): N 117.865 117.865 110.780 7.085 RESID 79 (T): HA 3.776 3.776 4.078 -0.302 RESID 79 (T): CA 59.561 59.561 61.687 -2.126 RESID 79 (T): CB 64.685 64.685 69.443 -4.758 RESID 80 (V): N 121.160 121.160 123.705 -2.545 RESID 80 (V): HA 4.068 4.068 4.153 -0.085 RESID 80 (V): CA 59.899 59.899 61.318 -1.419 RESID 80 (V): CB 32.895 32.895 33.435 -0.540 RESID 81 (N): N 128.181 128.181 126.271 1.910 RESID 81 (N): HA 4.875 4.875 4.717 0.158 RESID 81 (N): CA 49.074 49.074 53.444 -4.370 RESID 81 (N): CB 36.209 36.209 38.946 -2.737 RESID 82 (E): N 121.769 121.769 124.947 -3.178 RESID 82 (E): HA 4.781 4.781 4.829 -0.048 RESID 82 (E): CA 51.861 51.861 53.446 -1.585 RESID 82 (E): CB 27.038 27.038 32.008 -4.970 RESID 83 (P): HA 4.209 4.209 4.450 -0.241 RESID 83 (P): CA 63.451 63.451 65.279 -1.828 RESID 83 (P): CB 29.466 29.466 32.222 -2.756 RESID 84 (A): N 113.294 113.294 115.641 -2.347 RESID 84 (A): HA 4.676 4.676 4.248 0.428 RESID 84 (A): CA 47.925 47.925 52.123 -4.198 RESID 84 (A): CB 17.610 17.610 19.875 -2.265 RESID 85 (H): N 119.622 119.622 117.021 2.601 RESID 85 (H): HA 5.579 5.579 5.126 0.453 RESID 85 (H): CA 52.829 52.829 54.401 -1.572 RESID 85 (H): CB 28.755 28.755 28.965 -0.211 RESID 86 (K): N 124.978 124.978 122.611 2.367 RESID 86 (K): HA 5.010 5.010 4.588 0.422 RESID 86 (K): CA 51.323 51.323 56.495 -5.172 RESID 86 (K): CB 34.290 34.290 33.951 0.339 RESID 87 (E): N 119.737 119.737 119.438 0.299 RESID 87 (E): HA 5.601 5.601 4.951 0.650 RESID 87 (E): CA 52.704 52.704 55.249 -2.545 RESID 87 (E): CB 29.281 29.281 33.120 -3.839 RESID 88 (F): N 125.272 125.272 126.202 -0.930 RESID 88 (F): HA 4.715 4.715 5.224 -0.509 RESID 88 (F): CA 53.663 53.663 57.243 -3.580 RESID 88 (F): CB 41.463 41.463 43.024 -1.561 RESID 89 (E): N 125.171 125.171 124.620 0.551 RESID 89 (E): HA 5.310 5.310 5.401 -0.091 RESID 89 (E): CA 51.795 51.795 54.453 -2.658 RESID 89 (E): CB 32.550 32.550 35.002 -2.452 RESID 90 (A): N 123.704 123.704 123.575 0.129 RESID 90 (A): HA 5.367 5.367 4.945 0.422 RESID 90 (A): CA 46.881 46.881 50.575 -3.694 RESID 90 (A): CB 21.262 21.262 22.457 -1.195 RESID 91 (G): N 106.808 106.808 106.953 -0.145 RESID 91 (G): CA 43.188 43.188 45.545 -2.357 RESID 92 (Y): N 118.939 118.939 119.591 -0.652 RESID 92 (Y): HA 4.733 4.733 5.013 -0.280 RESID 92 (Y): CA 54.409 54.409 58.940 -4.531 RESID 92 (Y): CB 36.373 36.373 39.352 -2.979 RESID 93 (D): N 121.558 121.558 122.067 -0.509 RESID 93 (D): HA 4.314 4.314 4.396 -0.082 RESID 93 (D): CA 52.738 52.738 56.122 -3.384 RESID 93 (D): CB 39.069 39.069 41.891 -2.822 RESID 94 (E): N 119.338 119.338 118.883 0.455 RESID 94 (E): HA 3.931 3.931 4.026 -0.095 RESID 94 (E): CA 55.269 55.269 57.726 -2.457 RESID 94 (E): CB 25.439 25.439 29.182 -3.743 RESID 95 (S): N 113.672 113.672 113.442 0.230 RESID 95 (S): HA 4.725 4.725 4.638 0.087 RESID 95 (S): CA 54.583 54.583 56.990 -2.407 RESID 95 (S): CB 62.698 62.698 64.712 -2.014 RESID 96 (E): N 122.863 122.863 121.618 1.245 RESID 96 (E): HA 4.432 4.432 4.748 -0.316 RESID 96 (E): CA 52.332 52.332 53.705 -1.373 RESID 96 (E): CB 26.104 26.104 30.375 -4.271 RESID 97 (P): HA 4.389 4.389 4.441 -0.052 RESID 97 (P): CA 61.454 61.454 63.066 -1.612 RESID 97 (P): CB 29.668 29.668 32.511 -2.843 RESID 98 (S): N 118.366 118.366 112.555 5.811 RESID 98 (S): HA 4.615 4.615 4.721 -0.106 RESID 98 (S): CA 57.502 57.502 59.191 -1.689 RESID 98 (S): CB 61.792 61.792 65.851 -4.059 RESID 99 (L): N 121.485 121.485 124.446 -2.961 RESID 99 (L): HA 5.180 5.180 5.198 -0.018 RESID 99 (L): CA 51.593 51.593 53.912 -2.319 RESID 99 (L): CB 43.908 43.908 45.697 -1.789 RESID 100 (R): N 125.811 125.811 124.932 0.879 RESID 100 (R): HA 5.758 5.758 5.293 0.465 RESID 100 (R): CA 52.224 52.224 55.181 -2.957 RESID 100 (R): CB 31.740 31.740 34.401 -2.661 RESID 101 (V): N 124.952 124.952 126.011 -1.059 RESID 101 (V): HA 4.517 4.517 4.740 -0.223 RESID 101 (V): CA 59.407 59.407 61.336 -1.929 RESID 101 (V): CB 33.087 33.087 35.321 -2.234 RESID 102 (V): N 126.668 126.668 126.878 -0.210 RESID 102 (V): HA 4.526 4.526 4.342 0.184 RESID 102 (V): CA 59.611 59.611 62.042 -2.431 RESID 102 (V): CB 30.749 30.749 32.216 -1.467 RESID 103 (F): N 124.322 124.322 127.745 -3.423 RESID 103 (F): HA 5.837 5.837 4.855 0.982 RESID 103 (F): CA 52.830 52.830 56.954 -4.124 RESID 103 (F): CB 40.252 40.252 42.647 -2.395 RESID 104 (E): N 120.891 120.891 120.954 -0.063 RESID 104 (E): HA 5.198 5.198 5.275 -0.077 RESID 104 (E): CA 52.919 52.919 54.651 -1.732 RESID 104 (E): CB 32.665 32.665 34.223 -1.558 RESID 105 (L): N 127.838 127.838 123.888 3.950 RESID 105 (L): HA 3.930 3.930 4.953 -1.023 RESID 105 (L): CA 50.966 50.966 53.334 -2.368 RESID 105 (L): CB 39.839 39.839 44.636 -4.797 RESID 106 (T): N 123.343 123.343 120.944 2.399 RESID 106 (T): HA 4.314 4.314 4.413 -0.099 RESID 106 (T): CA 59.122 59.122 62.269 -3.147 RESID 106 (T): CB 68.330 68.330 71.454 -3.124 RESID 107 (D): N 128.035 128.035 125.155 2.880 RESID 107 (D): HA 4.167 4.167 4.300 -0.133 RESID 107 (D): CA 52.595 52.595 55.090 -2.495 RESID 107 (D): CB 37.152 37.152 40.181 -3.029 RESID 108 (G): N 101.908 101.908 101.232 0.676 RESID 108 (G): CA 43.613 43.613 45.443 -1.830 RESID 109 (K): N 120.810 120.810 118.782 2.028 RESID 109 (K): HA 4.453 4.453 4.889 -0.436 RESID 109 (K): CA 51.965 51.965 54.041 -2.076 RESID 109 (K): CB 34.435 34.435 34.650 -0.215 RESID 110 (W): N 120.865 120.865 124.319 -3.454 RESID 110 (W): HA 4.270 4.270 5.013 -0.743 RESID 110 (W): CA 54.864 54.864 57.709 -2.845 RESID 110 (W): CB 25.142 25.142 30.885 -5.743 RESID 111 (Y): N 114.452 114.452 114.954 -0.502 RESID 111 (Y): HA 5.183 5.183 5.150 0.033 RESID 111 (Y): CA 53.665 53.665 56.410 -2.745 RESID 111 (Y): CB 40.644 40.644 39.792 0.852 RESID 112 (V): N 120.454 120.454 125.655 -5.201 RESID 112 (V): HA 4.283 4.283 4.167 0.116 RESID 112 (V): CA 57.745 57.745 62.394 -4.649 RESID 112 (V): CB 30.303 30.303 32.568 -2.265 RESID 113 (T): N 114.151 114.151 114.979 -0.828 RESID 113 (T): HA 4.544 4.544 4.557 -0.013 RESID 113 (T): CA 57.806 57.806 61.050 -3.244 RESID 113 (T): CB 66.437 66.437 69.715 -3.278 RESID 114 (D): N 119.295 119.295 121.481 -2.186 RESID 114 (D): HA 5.159 5.159 4.955 0.204 RESID 114 (D): CA 51.066 51.066 53.980 -2.914 RESID 114 (D): CB 41.002 41.002 44.065 -3.063 RESID 115 (C): N 121.495 121.495 124.534 -3.039 RESID 115 (C): HA 5.385 5.385 4.942 0.443 RESID 115 (C): CA 54.221 54.221 57.026 -2.804 RESID 115 (C): CB 28.511 28.511 29.143 -0.632 RESID 116 (Y): N 127.613 127.613 131.433 -3.820 RESID 116 (Y): HA 4.899 4.899 4.782 0.117 RESID 116 (Y): CA 55.090 55.090 57.121 -2.031 RESID 116 (Y): CB 39.100 39.100 38.307 0.792 RESID 117 (N): N 126.273 126.273 122.611 3.662 RESID 117 (N): HA 4.670 4.670 4.747 -0.077 RESID 117 (N): CA 49.626 49.626 53.575 -3.949 RESID 117 (N): CB 39.486 39.486 39.822 -0.336 RESID 118 (D): N 124.842 124.842 121.015 3.827 RESID 118 (D): HA 4.060 4.060 4.606 -0.546 RESID 118 (D): CA 53.561 53.561 57.092 -3.531 RESID 118 (D): CB 38.607 38.607 40.950 -2.343 RESID 119 (W): N 121.403 121.403 118.275 3.128 RESID 119 (W): HA 4.004 4.004 4.023 -0.019 RESID 119 (W): CA 58.514 58.514 59.843 -1.329 RESID 119 (W): CB 27.109 27.109 27.914 -0.805 RESID 120 (Y): N 115.842 115.842 118.748 -2.906 RESID 120 (Y): HA 4.808 4.808 4.469 0.339 RESID 120 (Y): CB 34.971 34.971 35.652 -0.681 RESID 121 (N): N 115.229 115.229 118.272 -3.043 RESID 121 (N): HA 4.825 4.825 4.719 0.106 RESID 121 (N): CA 50.580 50.580 52.442 -1.862 RESID 121 (N): CB 37.735 37.735 39.510 -1.775 RESID 122 (F): N 116.514 116.514 118.156 -1.642 RESID 122 (F): HA 4.692 4.692 4.384 0.308 RESID 122 (F): CA 56.903 56.903 60.218 -3.315 RESID 122 (F): CB 37.008 37.008 39.198 -2.190 RESID 123 (D): N 116.397 116.397 119.239 -2.842 RESID 123 (D): HA 4.629 4.629 4.724 -0.095 RESID 123 (D): CA 51.135 51.135 54.354 -3.219 RESID 123 (D): CB 38.284 38.284 41.403 -3.119 RESID 124 (L): N 127.948 127.948 122.340 5.608 RESID 124 (L): HA 4.380 4.380 4.915 -0.535 RESID 124 (L): CA 50.866 50.866 50.871 -0.005 RESID 124 (L): CB 40.630 40.630 43.748 -3.118 RESID 125 (P): HA 4.526 4.526 4.427 0.099 RESID 125 (P): CA 59.738 59.738 61.757 -2.019 RESID 125 (P): CB 29.914 29.914 32.772 -2.858 RESID 126 (I): N 124.581 124.581 119.235 5.346 RESID 126 (I): HA 3.522 3.522 3.447 0.075 RESID 126 (I): CA 62.994 62.994 64.320 -1.326 RESID 126 (I): CB 35.641 35.641 37.617 -1.976 RESID 127 (N): N 115.351 115.351 113.482 1.869 RESID 127 (N): HA 4.510 4.510 4.527 -0.017 RESID 127 (N): CA 52.066 52.066 54.663 -2.597 RESID 127 (N): CB 34.765 34.765 37.764 -2.999 RESID 128 (E): N 117.871 117.871 117.929 -0.058 RESID 128 (E): HA 4.580 4.580 4.679 -0.099 RESID 128 (E): CA 53.200 53.200 55.497 -2.297 RESID 128 (E): CB 27.574 27.574 30.686 -3.112 RESID 129 (L): N 125.598 125.598 122.816 2.782 RESID 129 (L): HA 3.929 3.929 4.034 -0.105 RESID 129 (L): CA 56.888 56.888 58.432 -1.544 RESID 129 (L): CB 38.579 38.579 41.880 -3.301 RESID 130 (E): N 118.323 118.323 118.750 -0.427 RESID 130 (E): HA 3.805 3.805 3.888 -0.083 RESID 130 (E): CA 57.956 57.956 59.956 -2.000 RESID 130 (E): CB 25.754 25.754 28.829 -3.075 RESID 131 (E): N 119.505 119.505 118.783 0.722 RESID 131 (E): HA 4.003 4.003 4.073 -0.070 RESID 131 (E): CA 56.386 56.386 59.531 -3.145 RESID 131 (E): CB 26.260 26.260 29.265 -3.005 RESID 132 (T): N 120.951 120.951 116.614 4.337 RESID 132 (T): HA 4.446 4.446 4.080 0.366 RESID 132 (T): CA 65.573 65.573 67.025 -1.452 RESID 132 (T): CB 65.206 65.206 68.624 -3.418 RESID 133 (I): N 122.408 122.408 121.900 0.508 RESID 133 (I): HA 3.497 3.497 3.644 -0.147 RESID 133 (I): CA 62.995 62.995 65.386 -2.392 RESID 133 (I): CB 35.865 35.865 37.513 -1.648 RESID 134 (Q): N 117.338 117.338 118.080 -0.742 RESID 134 (Q): HA 3.833 3.833 3.968 -0.135 RESID 134 (Q): CA 56.392 56.392 58.813 -2.421 RESID 134 (Q): CB 25.301 25.301 28.021 -2.720 RESID 135 (A): N 124.525 124.525 121.957 2.568 RESID 135 (A): HA 4.047 4.047 4.124 -0.077 RESID 135 (A): CA 52.691 52.691 54.804 -2.113 RESID 135 (A): CB 15.340 15.340 18.190 -2.850 RESID 136 (V): N 122.904 122.904 119.276 3.628 RESID 136 (V): HA 2.608 2.608 3.148 -0.540 RESID 136 (V): CA 63.846 63.846 65.995 -2.149 RESID 136 (V): CB 28.638 28.638 31.294 -2.656 RESID 137 (Q): N 118.061 118.061 117.149 0.912 RESID 137 (Q): HA 3.927 3.927 4.011 -0.084 RESID 137 (Q): CA 55.968 55.968 57.752 -1.784 RESID 137 (Q): CB 24.495 24.495 27.491 -2.996 RESID 138 (E): N 120.790 120.790 120.111 0.679 RESID 138 (E): HA 4.045 4.045 4.039 0.006 RESID 138 (E): CA 56.867 56.867 59.495 -2.628 RESID 138 (E): CB 26.541 26.541 29.326 -2.785 RESID 139 (E): N 121.226 121.226 118.048 3.178 RESID 139 (E): HA 4.182 4.182 4.076 0.106 RESID 139 (E): CA 56.721 56.721 58.993 -2.272 RESID 139 (E): CB 25.841 25.841 29.117 -3.276 RESID 140 (N): N 120.529 120.529 119.317 1.212 RESID 140 (N): HA 4.458 4.458 4.605 -0.147 RESID 140 (N): CA 52.297 52.297 55.717 -3.420 RESID 140 (N): CB 34.807 34.807 38.173 -3.366 RESID 141 (K): N 121.169 121.169 121.178 -0.009 RESID 141 (K): HA 4.064 4.064 4.028 0.036 RESID 141 (K): CA 56.993 56.993 60.088 -3.095 RESID 141 (K): CB 29.629 29.629 32.111 -2.482 RESID 142 (A): N 120.854 120.854 121.996 -1.142 RESID 142 (A): HA 4.168 4.168 4.065 0.103 RESID 142 (A): CA 52.204 52.204 55.060 -2.856 RESID 142 (A): CB 15.449 15.449 18.505 -3.056 RESID 143 (F): N 120.133 120.133 119.642 0.491 RESID 143 (F): HA 4.181 4.181 4.138 0.043 RESID 143 (F): CA 58.667 58.667 61.209 -2.542 RESID 143 (F): CB 36.480 36.480 39.443 -2.963 RESID 144 (E): N 118.965 118.965 118.220 0.745 RESID 144 (E): HA 3.785 3.785 4.185 -0.400 RESID 144 (E): CA 56.663 56.663 58.751 -2.088 RESID 144 (E): CB 27.140 27.140 29.215 -2.075 RESID 145 (E): N 116.830 116.830 119.168 -2.338 RESID 145 (E): HA 3.916 3.916 4.195 -0.279 RESID 145 (E): CA 56.276 56.276 58.569 -2.293 RESID 145 (E): CB 27.198 27.198 29.798 -2.600 RESID 146 (L): N 116.089 116.089 117.277 -1.188 RESID 146 (L): HA 4.031 4.031 4.429 -0.398 RESID 146 (L): CA 52.862 52.862 54.998 -2.136 RESID 146 (L): CB 40.904 40.904 44.519 -3.615 RESID 147 (H): N 115.784 115.784 116.963 -1.179 RESID 147 (H): HA 5.004 5.004 5.015 -0.011 RESID 147 (H): CA 48.853 48.853 53.230 -4.377 RESID 147 (H): CB 25.848 25.848 31.103 -5.255 N HA C CA CB H RESID 3 (E): -1.325 -0.313 ----- -1.335 -1.638 ----- RESID 4 (E): -2.152 -0.044 ----- -2.870 -1.919 ----- RESID 5 (E): 3.859 -0.447 ----- -1.572 -0.685 ----- RESID 6 (D): 8.056 -0.153 ----- -1.141 -2.019 ----- RESID 7 (F): 13.344 -0.968 ----- 1.158 -2.618 ----- RESID 8 (K): -2.299 -0.778 ----- -0.549 -3.757 ----- RESID 9 (T): 1.715 -0.593 ----- -2.172 -2.773 ----- RESID 10 (F): 2.809 -0.422 ----- -2.233 -3.126 ----- RESID 11 (L): 1.209 -0.244 ----- -2.726 -2.758 ----- RESID 12 (Q): -0.766 -0.144 ----- -3.201 -3.031 ----- RESID 13 (K): 0.614 -0.632 ----- -2.451 -3.068 ----- RESID 14 (F): 2.314 -0.746 ----- 0.732 -1.139 ----- RESID 15 (T): -5.416 -0.535 ----- -1.960 -3.155 ----- RESID 16 (S): -5.469 -0.849 ----- -2.324 -2.634 ----- RESID 17 (S): -0.231 -0.246 ----- -4.003 -3.163 ----- RESID 18 (A): 1.133 -0.201 ----- -2.826 -1.376 ----- RESID 19 (S): -2.312 -0.100 ----- -2.931 -3.636 ----- RESID 20 (F): 1.417 -0.264 ----- -1.617 -2.097 ----- RESID 21 (Q): 2.382 -0.157 ----- -2.102 -3.389 ----- RESID 22 (Y): -4.628 0.024 ----- -0.481 -2.024 ----- RESID 23 (S): 0.460 0.058 ----- -1.916 -2.302 ----- RESID 24 (R): 2.524 -0.139 ----- -4.101 -3.532 ----- RESID 25 (I): -1.900 -0.341 ----- -2.673 -4.737 ----- RESID 26 (K): -0.828 -0.156 ----- -2.975 -2.426 ----- RESID 27 (F): -0.416 -0.462 ----- -0.142 -0.462 ----- RESID 28 (P): ----- -0.187 ----- -3.499 -2.115 ----- RESID 29 (L): -2.282 -0.470 ----- -1.494 -4.248 ----- RESID 30 (K): -1.038 -0.453 ----- 1.051 -2.711 ----- RESID 31 (S): 0.621 0.360 ----- -2.164 -4.120 ----- RESID 32 (P): ----- 0.987 ----- -2.717 -2.112 ----- RESID 33 (I): -3.356 0.093 ----- -2.261 -1.771 ----- RESID 34 (A): 2.044 0.362 ----- -3.076 -2.561 ----- RESID 35 (L): -1.520 0.486 ----- -1.844 -1.821 ----- RESID 36 (L): -2.748 0.506 ----- -3.040 0.910 ----- RESID 37 (K): -5.263 0.220 ----- -2.571 -1.726 ----- RESID 38 (D): -0.576 -0.275 ----- -1.574 -1.875 ----- RESID 39 (D): -2.674 -0.355 ----- -2.409 -4.159 ----- RESID 40 (G): -1.913 ----- ----- -2.674 ----- ----- RESID 41 (E): -7.476 0.032 ----- -1.435 2.379 ----- RESID 42 (T): 2.751 -0.400 ----- -1.012 -3.892 ----- RESID 43 (E): 0.550 0.626 ----- -3.884 -1.087 ----- RESID 44 (Q): 3.424 -0.054 ----- -3.133 -3.510 ----- RESID 45 (T): 0.630 0.204 ----- -4.433 -2.919 ----- RESID 46 (F): -0.744 -0.203 ----- -3.820 -4.888 ----- RESID 47 (P): ----- 0.208 ----- -2.533 -1.685 ----- RESID 48 (F): 11.278 -0.160 ----- -1.397 -3.955 ----- RESID 49 (T): 1.132 -0.402 ----- -0.722 -5.246 ----- RESID 50 (R): -2.020 -1.508 ----- -2.904 -1.349 ----- RESID 51 (E): 1.538 0.122 ----- -3.700 -5.043 ----- RESID 52 (K): -0.001 -0.259 ----- -2.313 -1.473 ----- RESID 53 (W): -5.411 -0.357 ----- -1.834 -2.159 ----- RESID 54 (A): 2.894 -0.144 ----- -3.295 -4.335 ----- RESID 55 (L): 0.145 -1.005 ----- -1.665 -3.214 ----- RESID 56 (L): 3.442 -0.072 ----- -1.773 -2.155 ----- RESID 57 (D): -2.618 -0.351 ----- -4.593 -2.011 ----- RESID 58 (E): -2.549 -0.345 ----- -3.390 -2.725 ----- RESID 59 (E): -0.537 -0.336 ----- -3.647 -2.990 ----- RESID 60 (T): 0.983 -0.427 ----- -2.467 -3.498 ----- RESID 61 (L): -1.615 -0.667 ----- -3.562 -2.949 ----- RESID 62 (K): -1.461 -0.269 ----- -2.349 -3.397 ----- RESID 63 (E): 3.790 -0.793 ----- -1.593 -2.399 ----- RESID 64 (G): 0.106 ----- ----- -1.603 ----- ----- RESID 65 (R): 0.191 -0.016 ----- -2.797 -2.001 ----- RESID 66 (T): 0.733 -0.155 ----- -2.295 -3.649 ----- RESID 67 (T): 2.471 -0.394 ----- -2.537 -3.282 ----- RESID 68 (E): -1.276 -0.235 ----- -2.264 -3.476 ----- RESID 69 (E): 1.777 -0.108 ----- -2.764 -3.022 ----- RESID 70 (E): 1.232 -0.256 ----- -1.851 -3.344 ----- RESID 71 (G): -0.848 ----- ----- -3.124 ----- ----- RESID 72 (G): 2.288 ----- ----- -2.808 ----- ----- RESID 73 (T): -0.763 0.199 ----- -4.022 -0.628 ----- RESID 74 (Y): 1.916 0.218 ----- -3.247 -0.966 ----- RESID 75 (I): 2.170 0.072 ----- -2.210 -2.128 ----- RESID 76 (S): 3.919 -0.008 ----- -3.972 -2.808 ----- RESID 77 (H): -0.337 0.154 ----- -3.781 -3.898 ----- RESID 78 (F): 3.858 -0.168 ----- -0.088 -4.797 ----- RESID 79 (T): 7.085 -0.302 ----- -2.126 -4.758 ----- RESID 80 (V): -2.545 -0.085 ----- -1.419 -0.540 ----- RESID 81 (N): 1.910 0.158 ----- -4.370 -2.737 ----- RESID 82 (E): -3.178 -0.048 ----- -1.585 -4.970 ----- RESID 83 (P): ----- -0.241 ----- -1.828 -2.756 ----- RESID 84 (A): -2.347 0.428 ----- -4.198 -2.265 ----- RESID 85 (H): 2.601 0.453 ----- -1.572 -0.211 ----- RESID 86 (K): 2.367 0.422 ----- -5.172 0.339 ----- RESID 87 (E): 0.299 0.650 ----- -2.545 -3.839 ----- RESID 88 (F): -0.930 -0.509 ----- -3.580 -1.561 ----- RESID 89 (E): 0.551 -0.091 ----- -2.658 -2.452 ----- RESID 90 (A): 0.129 0.422 ----- -3.694 -1.195 ----- RESID 91 (G): -0.145 ----- ----- -2.357 ----- ----- RESID 92 (Y): -0.652 -0.280 ----- -4.531 -2.979 ----- RESID 93 (D): -0.509 -0.082 ----- -3.384 -2.822 ----- RESID 94 (E): 0.455 -0.095 ----- -2.457 -3.743 ----- RESID 95 (S): 0.230 0.087 ----- -2.407 -2.014 ----- RESID 96 (E): 1.245 -0.316 ----- -1.373 -4.271 ----- RESID 97 (P): ----- -0.052 ----- -1.612 -2.843 ----- RESID 98 (S): 5.811 -0.106 ----- -1.689 -4.059 ----- RESID 99 (L): -2.961 -0.018 ----- -2.319 -1.789 ----- RESID 100 (R): 0.879 0.465 ----- -2.957 -2.661 ----- RESID 101 (V): -1.059 -0.223 ----- -1.929 -2.234 ----- RESID 102 (V): -0.210 0.184 ----- -2.431 -1.467 ----- RESID 103 (F): -3.423 0.982 ----- -4.124 -2.395 ----- RESID 104 (E): -0.063 -0.077 ----- -1.732 -1.558 ----- RESID 105 (L): 3.950 -1.023 ----- -2.368 -4.797 ----- RESID 106 (T): 2.399 -0.099 ----- -3.147 -3.124 ----- RESID 107 (D): 2.880 -0.133 ----- -2.495 -3.029 ----- RESID 108 (G): 0.676 ----- ----- -1.830 ----- ----- RESID 109 (K): 2.028 -0.436 ----- -2.076 -0.215 ----- RESID 110 (W): -3.454 -0.743 ----- -2.845 -5.743 ----- RESID 111 (Y): -0.502 0.033 ----- -2.745 0.852 ----- RESID 112 (V): -5.201 0.116 ----- -4.649 -2.265 ----- RESID 113 (T): -0.828 -0.013 ----- -3.244 -3.278 ----- RESID 114 (D): -2.186 0.204 ----- -2.914 -3.063 ----- RESID 115 (C): -3.039 0.443 ----- -2.804 -0.632 ----- RESID 116 (Y): -3.820 0.117 ----- -2.031 0.792 ----- RESID 117 (N): 3.662 -0.077 ----- -3.949 -0.336 ----- RESID 118 (D): 3.827 -0.546 ----- -3.531 -2.343 ----- RESID 119 (W): 3.128 -0.019 ----- -1.329 -0.805 ----- RESID 120 (Y): -2.906 0.339 ----- ----- -0.681 ----- RESID 121 (N): -3.043 0.106 ----- -1.862 -1.775 ----- RESID 122 (F): -1.642 0.308 ----- -3.315 -2.190 ----- RESID 123 (D): -2.842 -0.095 ----- -3.219 -3.119 ----- RESID 124 (L): 5.608 -0.535 ----- -0.005 -3.118 ----- RESID 125 (P): ----- 0.099 ----- -2.019 -2.858 ----- RESID 126 (I): 5.346 0.075 ----- -1.326 -1.976 ----- RESID 127 (N): 1.869 -0.017 ----- -2.597 -2.999 ----- RESID 128 (E): -0.058 -0.099 ----- -2.297 -3.112 ----- RESID 129 (L): 2.782 -0.105 ----- -1.544 -3.301 ----- RESID 130 (E): -0.427 -0.083 ----- -2.000 -3.075 ----- RESID 131 (E): 0.722 -0.070 ----- -3.145 -3.005 ----- RESID 132 (T): 4.337 0.366 ----- -1.452 -3.418 ----- RESID 133 (I): 0.508 -0.147 ----- -2.392 -1.648 ----- RESID 134 (Q): -0.742 -0.135 ----- -2.421 -2.720 ----- RESID 135 (A): 2.568 -0.077 ----- -2.113 -2.850 ----- RESID 136 (V): 3.628 -0.540 ----- -2.149 -2.656 ----- RESID 137 (Q): 0.912 -0.084 ----- -1.784 -2.996 ----- RESID 138 (E): 0.679 0.006 ----- -2.628 -2.785 ----- RESID 139 (E): 3.178 0.106 ----- -2.272 -3.276 ----- RESID 140 (N): 1.212 -0.147 ----- -3.420 -3.366 ----- RESID 141 (K): -0.009 0.036 ----- -3.095 -2.482 ----- RESID 142 (A): -1.142 0.103 ----- -2.856 -3.056 ----- RESID 143 (F): 0.491 0.043 ----- -2.542 -2.963 ----- RESID 144 (E): 0.745 -0.400 ----- -2.088 -2.075 ----- RESID 145 (E): -2.338 -0.279 ----- -2.293 -2.600 ----- RESID 146 (L): -1.188 -0.398 ----- -2.136 -3.615 ----- RESID 147 (H): -1.179 -0.011 ----- -4.377 -5.255 ----- DATA CS_STAT_INFO N RMS: 3.013 ppm Count: 140 Average Difference: -0.329 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 140 Average Difference: 0.122 +/- 0.369 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: 2.676 ppm Count: 145 Average Difference: 2.449 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 2.899 ppm Count: 140 Average Difference: 2.583 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 122.474 1.200 RESID 2 (A): HA 4.262 4.262 4.681 -0.419 RESID 2 (A): CA 49.905 49.905 51.783 -1.878 RESID 2 (A): CB 16.707 16.707 20.565 -3.858 RESID 3 (E): N 120.007 120.007 119.517 0.490 RESID 3 (E): HA 4.182 4.182 4.474 -0.292 RESID 3 (E): CA 53.993 53.993 56.456 -2.463 RESID 3 (E): CB 27.379 27.379 32.202 -4.823 RESID 4 (E): N 121.709 121.709 122.643 -0.934 RESID 4 (E): HA 4.288 4.288 4.717 -0.429 RESID 4 (E): CA 53.126 53.126 55.347 -2.221 RESID 4 (E): CB 28.453 28.453 31.145 -2.692 RESID 5 (E): N 124.201 124.201 120.383 3.818 RESID 5 (E): HA 4.069 4.069 4.401 -0.332 RESID 5 (E): CA 54.491 54.491 56.915 -2.424 RESID 5 (E): CB 30.450 30.450 30.910 -0.460 RESID 6 (D): N 127.838 127.838 121.347 6.491 RESID 6 (D): HA 4.667 4.667 4.730 -0.063 RESID 6 (D): CA 51.768 51.768 52.104 -0.336 RESID 6 (D): CB 40.407 40.407 41.700 -1.293 RESID 7 (F): N 129.423 129.423 123.639 5.784 RESID 7 (F): HA 3.372 3.372 3.350 0.022 RESID 7 (F): CA 60.165 60.165 59.357 0.808 RESID 7 (F): CB 36.506 36.506 38.146 -1.640 RESID 8 (K): N 117.736 117.736 119.586 -1.850 RESID 8 (K): HA 3.485 3.485 3.927 -0.442 RESID 8 (K): CA 57.322 57.322 58.977 -1.655 RESID 8 (K): CB 28.874 28.874 32.846 -3.972 RESID 9 (T): N 117.018 117.018 117.635 -0.617 RESID 9 (T): HA 3.747 3.747 4.215 -0.468 RESID 9 (T): CA 63.682 63.682 66.506 -2.824 RESID 9 (T): CB 65.715 65.715 68.713 -2.998 RESID 10 (F): N 123.333 123.333 120.434 2.899 RESID 10 (F): HA 4.082 4.082 4.454 -0.372 RESID 10 (F): CA 57.766 57.766 59.165 -1.399 RESID 10 (F): CB 34.910 34.910 38.066 -3.156 RESID 11 (L): N 121.781 121.781 121.514 0.267 RESID 11 (L): HA 2.811 2.811 3.550 -0.739 RESID 11 (L): CA 54.264 54.264 57.528 -3.264 RESID 11 (L): CB 38.576 38.576 41.656 -3.080 RESID 12 (Q): N 117.748 117.748 118.369 -0.621 RESID 12 (Q): HA 3.703 3.703 3.882 -0.179 RESID 12 (Q): CA 55.871 55.871 59.012 -3.141 RESID 12 (Q): CB 25.433 25.433 28.443 -3.010 RESID 13 (K): N 120.826 120.826 118.441 2.385 RESID 13 (K): HA 3.479 3.479 3.897 -0.418 RESID 13 (K): CA 56.725 56.725 58.405 -1.680 RESID 13 (K): CB 29.277 29.277 31.975 -2.698 RESID 14 (F): N 120.031 120.031 120.435 -0.404 RESID 14 (F): HA 3.951 3.951 4.420 -0.469 RESID 14 (F): CA 59.834 59.834 60.794 -0.960 RESID 14 (F): CB 38.029 38.029 39.070 -1.041 RESID 15 (T): N 102.008 102.008 108.157 -6.149 RESID 15 (T): HA 4.125 4.125 4.580 -0.455 RESID 15 (T): CA 59.674 59.674 63.142 -3.468 RESID 15 (T): CB 67.186 67.186 69.348 -2.162 RESID 16 (S): N 111.888 111.888 116.558 -4.670 RESID 16 (S): HA 4.149 4.149 4.787 -0.638 RESID 16 (S): CA 55.591 55.591 56.896 -1.305 RESID 16 (S): CB 62.059 62.059 63.148 -1.089 RESID 17 (S): N 115.534 115.534 114.851 0.683 RESID 17 (S): HA 4.593 4.593 4.587 0.006 RESID 17 (S): CA 53.397 53.397 58.192 -4.795 RESID 17 (S): CB 61.210 61.210 65.010 -3.800 RESID 18 (A): N 133.743 133.743 130.396 3.347 RESID 18 (A): HA 3.910 3.910 4.334 -0.424 RESID 18 (A): CA 52.774 52.774 55.342 -2.567 RESID 18 (A): CB 17.629 17.629 19.297 -1.668 RESID 19 (S): N 111.663 111.663 115.662 -3.999 RESID 19 (S): HA 4.226 4.226 4.298 -0.072 RESID 19 (S): CA 58.790 58.790 62.870 -4.080 RESID 19 (S): CB 59.603 59.603 63.089 -3.486 RESID 20 (F): N 124.209 124.209 121.731 2.478 RESID 20 (F): HA 4.178 4.178 4.371 -0.193 RESID 20 (F): CA 58.727 58.727 59.942 -1.215 RESID 20 (F): CB 36.641 36.641 39.424 -2.783 RESID 21 (Q): N 122.127 122.127 119.690 2.437 RESID 21 (Q): HA 3.329 3.329 3.990 -0.661 RESID 21 (Q): CA 57.559 57.559 59.307 -1.748 RESID 21 (Q): CB 24.851 24.851 28.219 -3.368 RESID 22 (Y): N 113.029 113.029 119.040 -6.011 RESID 22 (Y): HA 4.001 4.001 3.919 0.082 RESID 22 (Y): CA 59.862 59.862 61.105 -1.243 RESID 22 (Y): CB 36.171 36.171 38.181 -2.010 RESID 23 (S): N 113.015 113.015 111.990 1.025 RESID 23 (S): HA 4.448 4.448 4.329 0.119 RESID 23 (S): CA 57.971 57.971 60.855 -2.884 RESID 23 (S): CB 60.566 60.566 62.972 -2.406 RESID 24 (R): N 121.083 121.083 119.258 1.825 RESID 24 (R): HA 4.618 4.618 4.553 0.065 RESID 24 (R): CA 50.270 50.270 54.313 -4.043 RESID 24 (R): CB 27.106 27.106 30.427 -3.321 RESID 25 (I): N 118.505 118.505 118.661 -0.156 RESID 25 (I): HA 4.285 4.285 5.230 -0.945 RESID 25 (I): CA 57.702 57.702 59.617 -1.915 RESID 25 (I): CB 37.212 37.212 41.597 -4.385 RESID 26 (K): N 128.193 128.193 122.844 5.349 RESID 26 (K): HA 4.215 4.215 4.389 -0.174 RESID 26 (K): CA 51.924 51.924 54.693 -2.769 RESID 26 (K): CB 28.959 28.959 34.213 -5.254 RESID 27 (F): N 120.181 120.181 119.363 0.818 RESID 27 (F): HA 4.418 4.418 5.103 -0.685 RESID 27 (F): CA 54.199 54.199 53.889 0.310 RESID 27 (F): CB 37.893 37.893 38.637 -0.744 RESID 28 (P): HA 4.837 4.837 4.684 0.153 RESID 28 (P): CA 59.214 59.214 62.991 -3.777 RESID 28 (P): CB 31.351 31.351 33.373 -2.022 RESID 29 (L): N 119.900 119.900 117.981 1.919 RESID 29 (L): HA 4.161 4.161 4.621 -0.460 RESID 29 (L): CA 52.321 52.321 53.604 -1.283 RESID 29 (L): CB 38.895 38.895 43.613 -4.718 RESID 30 (K): N 118.355 118.355 117.112 1.243 RESID 30 (K): HA 3.898 3.898 4.192 -0.294 RESID 30 (K): CA 57.617 57.617 56.162 1.455 RESID 30 (K): CB 30.548 30.548 34.382 -3.833 RESID 31 (S): N 115.800 115.800 116.053 -0.253 RESID 31 (S): HA 4.955 4.955 4.805 0.150 RESID 31 (S): CA 53.576 53.576 55.167 -1.591 RESID 31 (S): CB 58.994 58.994 63.392 -4.398 RESID 32 (P): HA 4.838 4.838 4.803 0.035 RESID 32 (P): CA 59.702 59.702 63.015 -3.313 RESID 32 (P): CB 30.240 30.240 32.659 -2.419 RESID 33 (I): N 121.187 121.187 124.668 -3.481 RESID 33 (I): HA 4.159 4.159 3.920 0.239 RESID 33 (I): CA 59.546 59.546 61.724 -2.178 RESID 33 (I): CB 37.204 37.204 36.682 0.522 RESID 34 (A): N 131.192 131.192 131.459 -0.267 RESID 34 (A): HA 5.175 5.175 5.011 0.164 RESID 34 (A): CA 48.478 48.478 51.497 -3.019 RESID 34 (A): CB 18.696 18.696 19.487 -0.791 RESID 35 (L): N 121.586 121.586 123.468 -1.882 RESID 35 (L): HA 4.931 4.931 4.692 0.239 RESID 35 (L): CA 50.371 50.371 52.945 -2.574 RESID 35 (L): CB 43.103 43.103 45.606 -2.503 RESID 36 (L): N 121.259 121.259 118.341 2.918 RESID 36 (L): HA 4.667 4.667 4.640 0.027 RESID 36 (L): CA 51.624 51.624 53.431 -1.807 RESID 36 (L): CB 41.877 41.877 43.585 -1.708 RESID 37 (K): N 119.341 119.341 123.689 -4.348 RESID 37 (K): HA 4.308 4.308 4.182 0.126 RESID 37 (K): CA 54.143 54.143 56.466 -2.323 RESID 37 (K): CB 31.174 31.174 33.077 -1.903 RESID 38 (D): N 119.720 119.720 119.865 -0.145 RESID 38 (D): HA 4.298 4.298 4.572 -0.274 RESID 38 (D): CA 53.519 53.519 54.665 -1.146 RESID 38 (D): CB 37.584 37.584 39.327 -1.743 RESID 39 (D): N 116.408 116.408 118.538 -2.130 RESID 39 (D): HA 4.361 4.361 4.724 -0.363 RESID 39 (D): CA 51.506 51.506 53.742 -2.236 RESID 39 (D): CB 37.297 37.297 41.146 -3.849 RESID 40 (G): N 108.598 108.598 111.658 -3.060 RESID 40 (G): CA 43.584 43.584 47.143 -3.559 RESID 41 (E): N 117.861 117.861 124.056 -6.195 RESID 41 (E): HA 4.450 4.450 4.491 -0.041 RESID 41 (E): CA 54.511 54.511 54.995 -0.484 RESID 41 (E): CB 30.945 30.945 28.370 2.575 RESID 42 (T): N 119.928 119.928 114.435 5.493 RESID 42 (T): HA 4.194 4.194 4.201 -0.007 RESID 42 (T): CA 60.176 60.176 62.586 -2.410 RESID 42 (T): CB 66.163 66.163 69.486 -3.323 RESID 43 (E): N 125.102 125.102 122.575 2.527 RESID 43 (E): HA 4.893 4.893 4.571 0.322 RESID 43 (E): CA 53.090 53.090 55.289 -2.199 RESID 43 (E): CB 29.061 29.061 31.129 -2.068 RESID 44 (Q): N 124.959 124.959 122.865 2.094 RESID 44 (Q): HA 4.462 4.462 4.659 -0.197 RESID 44 (Q): CA 52.126 52.126 55.606 -3.481 RESID 44 (Q): CB 29.176 29.176 32.726 -3.550 RESID 45 (T): N 113.767 113.767 115.017 -1.250 RESID 45 (T): HA 5.634 5.634 5.464 0.170 RESID 45 (T): CA 56.385 56.385 60.180 -3.795 RESID 45 (T): CB 68.822 68.822 71.124 -2.303 RESID 46 (F): N 120.057 120.057 119.908 0.149 RESID 46 (F): HA 4.805 4.805 4.894 -0.089 RESID 46 (F): CA 51.951 51.951 55.180 -3.229 RESID 46 (F): CB 38.493 38.493 41.681 -3.188 RESID 47 (P): HA 4.373 4.373 3.989 0.384 RESID 47 (P): CA 60.066 60.066 62.464 -2.398 RESID 47 (P): CB 29.969 29.969 31.888 -1.919 RESID 48 (F): N 129.118 129.118 116.933 12.185 RESID 48 (F): HA 4.716 4.716 4.925 -0.209 RESID 48 (F): CA 53.642 53.642 55.645 -2.003 RESID 48 (F): CB 34.495 34.495 41.406 -6.911 RESID 49 (T): N 113.109 113.109 112.680 0.429 RESID 49 (T): HA 4.297 4.297 4.627 -0.330 RESID 49 (T): CA 58.197 58.197 60.295 -2.098 RESID 49 (T): CB 66.854 66.854 71.927 -5.073 RESID 50 (R): N 119.044 119.044 120.929 -1.885 RESID 50 (R): HA 2.456 2.456 4.085 -1.629 RESID 50 (R): CA 56.521 56.521 59.716 -3.195 RESID 50 (R): CB 28.315 28.315 30.020 -1.706 RESID 51 (E): N 120.630 120.630 116.262 4.368 RESID 51 (E): HA 4.196 4.196 4.264 -0.068 RESID 51 (E): CA 54.701 54.701 57.446 -2.745 RESID 51 (E): CB 24.324 24.324 28.898 -4.574 RESID 52 (K): N 115.141 115.141 118.084 -2.943 RESID 52 (K): HA 4.292 4.292 4.543 -0.251 RESID 52 (K): CA 53.187 53.187 55.709 -2.522 RESID 52 (K): CB 31.194 31.194 33.316 -2.122 RESID 53 (W): N 117.588 117.588 122.295 -4.707 RESID 53 (W): HA 4.282 4.282 4.772 -0.490 RESID 53 (W): CA 56.561 56.561 56.153 0.408 RESID 53 (W): CB 28.574 28.574 31.177 -2.603 RESID 54 (A): N 131.231 131.231 129.000 2.231 RESID 54 (A): HA 4.222 4.222 4.257 -0.035 RESID 54 (A): CA 47.138 47.138 50.734 -3.596 RESID 54 (A): CB 16.566 16.566 19.365 -2.799 RESID 55 (L): N 122.229 122.229 126.026 -3.797 RESID 55 (L): HA 3.636 3.636 4.496 -0.860 RESID 55 (L): CA 52.591 52.591 54.742 -2.151 RESID 55 (L): CB 38.885 38.885 42.284 -3.399 RESID 56 (L): N 124.239 124.239 119.497 4.742 RESID 56 (L): HA 4.376 4.376 4.412 -0.036 RESID 56 (L): CA 51.116 51.116 53.076 -1.960 RESID 56 (L): CB 42.152 42.152 45.828 -3.676 RESID 57 (D): N 118.843 118.843 119.871 -1.028 RESID 57 (D): HA 4.780 4.780 5.170 -0.391 RESID 57 (D): CA 48.825 48.825 53.327 -4.502 RESID 57 (D): CB 40.656 40.656 43.523 -2.867 RESID 58 (E): N 118.066 118.066 119.733 -1.667 RESID 58 (E): HA 3.732 3.732 4.096 -0.364 RESID 58 (E): CA 56.148 56.148 59.487 -3.339 RESID 58 (E): CB 27.179 27.179 29.278 -2.099 RESID 59 (E): N 116.745 116.745 119.542 -2.797 RESID 59 (E): HA 3.867 3.867 4.237 -0.370 RESID 59 (E): CA 55.484 55.484 59.169 -3.685 RESID 59 (E): CB 26.612 26.612 29.367 -2.755 RESID 60 (T): N 116.240 116.240 114.358 1.882 RESID 60 (T): HA 3.840 3.840 4.228 -0.388 RESID 60 (T): CA 63.401 63.401 65.217 -1.816 RESID 60 (T): CB 65.583 65.583 68.688 -3.105 RESID 61 (L): N 119.699 119.699 120.587 -0.888 RESID 61 (L): HA 3.711 3.711 4.276 -0.565 RESID 61 (L): CA 50.367 50.367 54.177 -3.810 RESID 61 (L): CB 37.650 37.650 40.682 -3.032 RESID 62 (K): N 119.750 119.750 120.976 -1.226 RESID 62 (K): HA 4.357 4.357 4.610 -0.253 RESID 62 (K): CA 52.658 52.658 54.848 -2.190 RESID 62 (K): CB 32.102 32.102 35.033 -2.931 RESID 63 (E): N 123.316 123.316 120.867 2.449 RESID 63 (E): HA 4.298 4.298 5.023 -0.725 RESID 63 (E): CA 53.975 53.975 55.774 -1.799 RESID 63 (E): CB 28.396 28.396 30.574 -2.178 RESID 64 (G): N 111.768 111.768 112.521 -0.753 RESID 64 (G): CA 43.464 43.464 45.749 -2.285 RESID 65 (R): N 119.868 119.868 119.173 0.695 RESID 65 (R): HA 5.097 5.097 4.930 0.167 RESID 65 (R): CA 52.906 52.906 54.991 -2.085 RESID 65 (R): CB 30.411 30.411 33.026 -2.615 RESID 66 (T): N 119.750 119.750 118.593 1.157 RESID 66 (T): HA 4.633 4.633 4.716 -0.083 RESID 66 (T): CA 58.475 58.475 61.340 -2.865 RESID 66 (T): CB 68.567 68.567 70.773 -2.207 RESID 67 (T): N 120.448 120.448 115.886 4.562 RESID 67 (T): HA 4.693 4.693 4.681 0.012 RESID 67 (T): CA 59.214 59.214 61.229 -2.015 RESID 67 (T): CB 67.414 67.414 70.594 -3.180 RESID 68 (E): N 125.400 125.400 123.318 2.082 RESID 68 (E): HA 4.387 4.387 4.613 -0.226 RESID 68 (E): CA 52.859 52.859 55.145 -2.285 RESID 68 (E): CB 28.036 28.036 32.041 -4.005 RESID 69 (E): N 123.427 123.427 120.791 2.636 RESID 69 (E): HA 4.000 4.000 4.200 -0.200 RESID 69 (E): CA 56.050 56.050 58.336 -2.286 RESID 69 (E): CB 27.102 27.102 30.274 -3.172 RESID 70 (E): N 117.356 117.356 115.719 1.637 RESID 70 (E): HA 4.162 4.162 4.458 -0.296 RESID 70 (E): CA 54.531 54.531 56.268 -1.737 RESID 70 (E): CB 26.435 26.435 29.235 -2.800 RESID 71 (G): N 107.407 107.407 109.694 -2.287 RESID 71 (G): CA 42.704 42.704 44.712 -2.008 RESID 72 (G): N 109.557 109.557 107.447 2.110 RESID 72 (G): CA 42.340 42.340 45.375 -3.035 RESID 73 (T): N 118.184 118.184 117.683 0.501 RESID 73 (T): HA 4.857 4.857 4.524 0.333 RESID 73 (T): CA 59.730 59.730 63.351 -3.621 RESID 73 (T): CB 67.574 67.574 68.529 -0.956 RESID 74 (Y): N 131.149 131.149 130.126 1.023 RESID 74 (Y): HA 4.168 4.168 4.059 0.109 RESID 74 (Y): CA 55.312 55.312 56.089 -0.777 RESID 74 (Y): CB 37.758 37.758 37.654 0.104 RESID 75 (I): N 129.048 129.048 129.827 -0.779 RESID 75 (I): HA 4.448 4.448 4.016 0.432 RESID 75 (I): CA 57.779 57.779 61.469 -3.690 RESID 75 (I): CB 38.479 38.479 38.959 -0.480 RESID 76 (S): N 121.904 121.904 118.343 3.561 RESID 76 (S): HA 5.030 5.030 4.804 0.226 RESID 76 (S): CA 53.413 53.413 57.348 -3.935 RESID 76 (S): CB 61.927 61.927 64.970 -3.043 RESID 77 (H): N 118.440 118.440 118.017 0.423 RESID 77 (H): HA 5.014 5.014 4.707 0.307 RESID 77 (H): CA 50.688 50.688 54.660 -3.972 RESID 77 (H): CB 27.929 27.929 31.540 -3.611 RESID 78 (F): N 120.652 120.652 120.273 0.379 RESID 78 (F): HA 5.173 5.173 4.908 0.265 RESID 78 (F): CA 56.232 56.232 58.804 -2.572 RESID 78 (F): CB 35.559 35.559 38.844 -3.285 RESID 79 (T): N 117.865 117.865 116.865 1.000 RESID 79 (T): HA 3.776 3.776 4.044 -0.268 RESID 79 (T): CA 59.561 59.561 63.170 -3.609 RESID 79 (T): CB 64.685 64.685 69.063 -4.378 RESID 80 (V): N 121.160 121.160 123.864 -2.704 RESID 80 (V): HA 4.068 4.068 4.185 -0.117 RESID 80 (V): CA 59.899 59.899 61.489 -1.590 RESID 80 (V): CB 32.895 32.895 31.874 1.021 RESID 81 (N): N 128.181 128.181 127.148 1.033 RESID 81 (N): HA 4.875 4.875 4.567 0.308 RESID 81 (N): CA 49.074 49.074 52.897 -3.823 RESID 81 (N): CB 36.209 36.209 38.613 -2.404 RESID 82 (E): N 121.769 121.769 123.075 -1.306 RESID 82 (E): HA 4.781 4.781 4.846 -0.065 RESID 82 (E): CA 51.861 51.861 53.094 -1.233 RESID 82 (E): CB 27.038 27.038 30.726 -3.688 RESID 83 (P): HA 4.209 4.209 4.449 -0.240 RESID 83 (P): CA 63.451 63.451 65.240 -1.789 RESID 83 (P): CB 29.466 29.466 32.046 -2.580 RESID 84 (A): N 113.294 113.294 116.806 -3.512 RESID 84 (A): HA 4.676 4.676 4.339 0.337 RESID 84 (A): CA 47.925 47.925 51.970 -4.045 RESID 84 (A): CB 17.610 17.610 19.442 -1.832 RESID 85 (H): N 119.622 119.622 117.934 1.688 RESID 85 (H): HA 5.579 5.579 5.138 0.441 RESID 85 (H): CA 52.829 52.829 55.507 -2.678 RESID 85 (H): CB 28.755 28.755 30.314 -1.559 RESID 86 (K): N 124.978 124.978 120.366 4.612 RESID 86 (K): HA 5.010 5.010 4.621 0.389 RESID 86 (K): CA 51.323 51.323 57.080 -5.757 RESID 86 (K): CB 34.290 34.290 34.011 0.279 RESID 87 (E): N 119.737 119.737 119.831 -0.094 RESID 87 (E): HA 5.601 5.601 5.512 0.089 RESID 87 (E): CA 52.704 52.704 55.685 -2.981 RESID 87 (E): CB 29.281 29.281 33.825 -4.544 RESID 88 (F): N 125.272 125.272 125.315 -0.043 RESID 88 (F): HA 4.715 4.715 4.655 0.060 RESID 88 (F): CA 53.663 53.663 57.035 -3.372 RESID 88 (F): CB 41.463 41.463 42.173 -0.710 RESID 89 (E): N 125.171 125.171 123.635 1.536 RESID 89 (E): HA 5.310 5.310 5.205 0.105 RESID 89 (E): CA 51.795 51.795 54.810 -3.015 RESID 89 (E): CB 32.550 32.550 34.892 -2.342 RESID 90 (A): N 123.704 123.704 125.162 -1.458 RESID 90 (A): HA 5.367 5.367 4.915 0.452 RESID 90 (A): CA 46.881 46.881 50.275 -3.394 RESID 90 (A): CB 21.262 21.262 22.206 -0.944 RESID 91 (G): N 106.808 106.808 109.005 -2.197 RESID 91 (G): CA 43.188 43.188 45.820 -2.632 RESID 92 (Y): N 118.939 118.939 118.676 0.263 RESID 92 (Y): HA 4.733 4.733 5.300 -0.567 RESID 92 (Y): CA 54.409 54.409 58.004 -3.595 RESID 92 (Y): CB 36.373 36.373 40.144 -3.771 RESID 93 (D): N 121.558 121.558 121.740 -0.182 RESID 93 (D): HA 4.314 4.314 4.435 -0.121 RESID 93 (D): CA 52.738 52.738 56.212 -3.474 RESID 93 (D): CB 39.069 39.069 41.544 -2.475 RESID 94 (E): N 119.338 119.338 121.763 -2.425 RESID 94 (E): HA 3.931 3.931 4.028 -0.097 RESID 94 (E): CA 55.269 55.269 57.879 -2.610 RESID 94 (E): CB 25.439 25.439 29.531 -4.092 RESID 95 (S): N 113.672 113.672 114.005 -0.333 RESID 95 (S): HA 4.725 4.725 4.555 0.170 RESID 95 (S): CA 54.583 54.583 57.684 -3.101 RESID 95 (S): CB 62.698 62.698 64.645 -1.947 RESID 96 (E): N 122.863 122.863 120.304 2.559 RESID 96 (E): HA 4.432 4.432 4.661 -0.229 RESID 96 (E): CA 52.332 52.332 53.747 -1.415 RESID 96 (E): CB 26.104 26.104 29.472 -3.368 RESID 97 (P): HA 4.389 4.389 4.639 -0.250 RESID 97 (P): CA 61.454 61.454 62.681 -1.227 RESID 97 (P): CB 29.668 29.668 32.343 -2.675 RESID 98 (S): N 118.366 118.366 117.749 0.617 RESID 98 (S): HA 4.615 4.615 4.523 0.092 RESID 98 (S): CA 57.502 57.502 59.486 -1.984 RESID 98 (S): CB 61.792 61.792 64.704 -2.912 RESID 99 (L): N 121.485 121.485 121.367 0.118 RESID 99 (L): HA 5.180 5.180 5.185 -0.005 RESID 99 (L): CA 51.593 51.593 54.919 -3.326 RESID 99 (L): CB 43.908 43.908 45.770 -1.862 RESID 100 (R): N 125.811 125.811 126.444 -0.633 RESID 100 (R): HA 5.758 5.758 5.244 0.514 RESID 100 (R): CA 52.224 52.224 55.709 -3.485 RESID 100 (R): CB 31.740 31.740 34.589 -2.849 RESID 101 (V): N 124.952 124.952 126.204 -1.252 RESID 101 (V): HA 4.517 4.517 4.401 0.116 RESID 101 (V): CA 59.407 59.407 61.349 -1.942 RESID 101 (V): CB 33.087 33.087 34.648 -1.561 RESID 102 (V): N 126.668 126.668 127.052 -0.384 RESID 102 (V): HA 4.526 4.526 4.041 0.485 RESID 102 (V): CA 59.611 59.611 64.014 -4.403 RESID 102 (V): CB 30.749 30.749 32.538 -1.789 RESID 103 (F): N 124.322 124.322 126.161 -1.839 RESID 103 (F): HA 5.837 5.837 5.350 0.487 RESID 103 (F): CA 52.830 52.830 56.652 -3.822 RESID 103 (F): CB 40.252 40.252 41.711 -1.458 RESID 104 (E): N 120.891 120.891 122.642 -1.751 RESID 104 (E): HA 5.198 5.198 4.740 0.458 RESID 104 (E): CA 52.919 52.919 55.015 -2.096 RESID 104 (E): CB 32.665 32.665 32.444 0.221 RESID 105 (L): N 127.838 127.838 127.703 0.135 RESID 105 (L): HA 3.930 3.930 4.107 -0.177 RESID 105 (L): CA 50.966 50.966 53.188 -2.222 RESID 105 (L): CB 39.839 39.839 41.826 -1.987 RESID 106 (T): N 123.343 123.343 122.488 0.855 RESID 106 (T): HA 4.314 4.314 4.461 -0.147 RESID 106 (T): CA 59.122 59.122 61.756 -2.634 RESID 106 (T): CB 68.330 68.330 70.597 -2.267 RESID 107 (D): N 128.035 128.035 127.617 0.418 RESID 107 (D): HA 4.167 4.167 4.274 -0.107 RESID 107 (D): CA 52.595 52.595 54.538 -1.943 RESID 107 (D): CB 37.152 37.152 40.218 -3.066 RESID 108 (G): N 101.908 101.908 102.615 -0.707 RESID 108 (G): CA 43.613 43.613 45.594 -1.981 RESID 109 (K): N 120.810 120.810 119.675 1.135 RESID 109 (K): HA 4.453 4.453 4.507 -0.054 RESID 109 (K): CA 51.965 51.965 54.390 -2.425 RESID 109 (K): CB 34.435 34.435 32.996 1.439 RESID 110 (W): N 120.865 120.865 124.631 -3.766 RESID 110 (W): HA 4.270 4.270 4.767 -0.497 RESID 110 (W): CA 54.864 54.864 57.021 -2.157 RESID 110 (W): CB 25.142 25.142 30.826 -5.684 RESID 111 (Y): N 114.452 114.452 116.898 -2.446 RESID 111 (Y): HA 5.183 5.183 5.124 0.059 RESID 111 (Y): CA 53.665 53.665 57.055 -3.390 RESID 111 (Y): CB 40.644 40.644 41.806 -1.162 RESID 112 (V): N 120.454 120.454 124.000 -3.546 RESID 112 (V): HA 4.283 4.283 4.484 -0.201 RESID 112 (V): CA 57.745 57.745 63.367 -5.622 RESID 112 (V): CB 30.303 30.303 32.254 -1.951 RESID 113 (T): N 114.151 114.151 116.871 -2.720 RESID 113 (T): HA 4.544 4.544 4.422 0.122 RESID 113 (T): CA 57.806 57.806 60.737 -2.931 RESID 113 (T): CB 66.437 66.437 69.501 -3.064 RESID 114 (D): N 119.295 119.295 120.205 -0.910 RESID 114 (D): HA 5.159 5.159 4.823 0.336 RESID 114 (D): CA 51.066 51.066 53.465 -2.399 RESID 114 (D): CB 41.002 41.002 44.422 -3.420 RESID 115 (C): N 121.495 121.495 118.414 3.081 RESID 115 (C): HA 5.385 5.385 5.234 0.151 RESID 115 (C): CA 54.221 54.221 56.904 -2.683 RESID 115 (C): CB 28.511 28.511 31.256 -2.744 RESID 116 (Y): N 127.613 127.613 124.482 3.131 RESID 116 (Y): HA 4.899 4.899 4.944 -0.045 RESID 116 (Y): CA 55.090 55.090 58.130 -3.040 RESID 116 (Y): CB 39.100 39.100 42.100 -3.000 RESID 117 (N): N 126.273 126.273 124.526 1.747 RESID 117 (N): HA 4.670 4.670 5.274 -0.604 RESID 117 (N): CA 49.626 49.626 52.132 -2.506 RESID 117 (N): CB 39.486 39.486 42.238 -2.752 RESID 118 (D): N 124.842 124.842 123.492 1.350 RESID 118 (D): HA 4.060 4.060 4.443 -0.383 RESID 118 (D): CA 53.561 53.561 57.053 -3.492 RESID 118 (D): CB 38.607 38.607 40.023 -1.415 RESID 119 (W): N 121.403 121.403 117.866 3.537 RESID 119 (W): HA 4.004 4.004 4.167 -0.163 RESID 119 (W): CA 58.514 58.514 58.814 -0.300 RESID 119 (W): CB 27.109 27.109 29.326 -2.217 RESID 120 (Y): N 115.842 115.842 117.390 -1.548 RESID 120 (Y): HA 4.808 4.808 4.656 0.152 RESID 120 (Y): CB 34.971 34.971 37.414 -2.443 RESID 121 (N): N 115.229 115.229 118.589 -3.360 RESID 121 (N): HA 4.825 4.825 4.918 -0.093 RESID 121 (N): CA 50.580 50.580 51.187 -0.606 RESID 121 (N): CB 37.735 37.735 41.119 -3.384 RESID 122 (F): N 116.514 116.514 119.260 -2.746 RESID 122 (F): HA 4.692 4.692 4.341 0.351 RESID 122 (F): CA 56.903 56.903 60.625 -3.722 RESID 122 (F): CB 37.008 37.008 39.382 -2.374 RESID 123 (D): N 116.397 116.397 120.815 -4.418 RESID 123 (D): HA 4.629 4.629 4.700 -0.071 RESID 123 (D): CA 51.135 51.135 54.632 -3.497 RESID 123 (D): CB 38.284 38.284 40.270 -1.986 RESID 124 (L): N 127.948 127.948 122.368 5.580 RESID 124 (L): HA 4.380 4.380 4.903 -0.523 RESID 124 (L): CA 50.866 50.866 51.059 -0.193 RESID 124 (L): CB 40.630 40.630 44.493 -3.864 RESID 125 (P): HA 4.526 4.526 4.830 -0.304 RESID 125 (P): CA 59.738 59.738 61.754 -2.016 RESID 125 (P): CB 29.914 29.914 32.725 -2.811 RESID 126 (I): N 124.581 124.581 121.461 3.120 RESID 126 (I): HA 3.522 3.522 3.526 -0.004 RESID 126 (I): CA 62.994 62.994 64.634 -1.640 RESID 126 (I): CB 35.641 35.641 37.614 -1.973 RESID 127 (N): N 115.351 115.351 117.333 -1.982 RESID 127 (N): HA 4.510 4.510 4.436 0.074 RESID 127 (N): CA 52.066 52.066 55.601 -3.535 RESID 127 (N): CB 34.765 34.765 38.370 -3.605 RESID 128 (E): N 117.871 117.871 116.306 1.565 RESID 128 (E): HA 4.580 4.580 4.484 0.096 RESID 128 (E): CA 53.200 53.200 55.705 -2.505 RESID 128 (E): CB 27.574 27.574 30.431 -2.857 RESID 129 (L): N 125.598 125.598 123.070 2.528 RESID 129 (L): HA 3.929 3.929 4.106 -0.177 RESID 129 (L): CA 56.888 56.888 57.358 -0.470 RESID 129 (L): CB 38.579 38.579 41.806 -3.228 RESID 130 (E): N 118.323 118.323 118.074 0.249 RESID 130 (E): HA 3.805 3.805 3.898 -0.093 RESID 130 (E): CA 57.956 57.956 59.584 -1.628 RESID 130 (E): CB 25.754 25.754 29.174 -3.420 RESID 131 (E): N 119.505 119.505 119.540 -0.035 RESID 131 (E): HA 4.003 4.003 4.150 -0.147 RESID 131 (E): CA 56.386 56.386 59.042 -2.656 RESID 131 (E): CB 26.260 26.260 29.717 -3.457 RESID 132 (T): N 120.951 120.951 117.782 3.169 RESID 132 (T): HA 4.446 4.446 4.090 0.356 RESID 132 (T): CA 65.573 65.573 67.247 -1.674 RESID 132 (T): CB 65.206 65.206 68.742 -3.536 RESID 133 (I): N 122.408 122.408 120.971 1.437 RESID 133 (I): HA 3.497 3.497 3.868 -0.371 RESID 133 (I): CA 62.995 62.995 64.900 -1.905 RESID 133 (I): CB 35.865 35.865 37.714 -1.849 RESID 134 (Q): N 117.338 117.338 117.861 -0.523 RESID 134 (Q): HA 3.833 3.833 4.052 -0.219 RESID 134 (Q): CA 56.392 56.392 58.644 -2.252 RESID 134 (Q): CB 25.301 25.301 28.474 -3.173 RESID 135 (A): N 124.525 124.525 123.775 0.750 RESID 135 (A): HA 4.047 4.047 4.077 -0.030 RESID 135 (A): CA 52.691 52.691 55.221 -2.530 RESID 135 (A): CB 15.340 15.340 18.286 -2.946 RESID 136 (V): N 122.904 122.904 116.491 6.413 RESID 136 (V): HA 2.608 2.608 2.735 -0.127 RESID 136 (V): CA 63.846 63.846 65.864 -2.018 RESID 136 (V): CB 28.638 28.638 30.485 -1.847 RESID 137 (Q): N 118.061 118.061 116.162 1.899 RESID 137 (Q): HA 3.927 3.927 4.083 -0.156 RESID 137 (Q): CA 55.968 55.968 57.745 -1.777 RESID 137 (Q): CB 24.495 24.495 27.851 -3.356 RESID 138 (E): N 120.790 120.790 120.767 0.023 RESID 138 (E): HA 4.045 4.045 4.072 -0.027 RESID 138 (E): CA 56.867 56.867 59.507 -2.640 RESID 138 (E): CB 26.541 26.541 29.448 -2.907 RESID 139 (E): N 121.226 121.226 118.659 2.567 RESID 139 (E): HA 4.182 4.182 3.990 0.192 RESID 139 (E): CA 56.721 56.721 59.087 -2.366 RESID 139 (E): CB 25.841 25.841 29.012 -3.171 RESID 140 (N): N 120.529 120.529 119.762 0.767 RESID 140 (N): HA 4.458 4.458 4.408 0.050 RESID 140 (N): CA 52.297 52.297 55.931 -3.634 RESID 140 (N): CB 34.807 34.807 38.240 -3.433 RESID 141 (K): N 121.169 121.169 120.628 0.541 RESID 141 (K): HA 4.064 4.064 4.086 -0.022 RESID 141 (K): CA 56.993 56.993 59.465 -2.471 RESID 141 (K): CB 29.629 29.629 32.049 -2.420 RESID 142 (A): N 120.854 120.854 122.554 -1.700 RESID 142 (A): HA 4.168 4.168 4.130 0.038 RESID 142 (A): CA 52.204 52.204 54.801 -2.597 RESID 142 (A): CB 15.449 15.449 18.422 -2.973 RESID 143 (F): N 120.133 120.133 119.496 0.637 RESID 143 (F): HA 4.181 4.181 4.140 0.041 RESID 143 (F): CA 58.667 58.667 61.016 -2.349 RESID 143 (F): CB 36.480 36.480 39.745 -3.264 RESID 144 (E): N 118.965 118.965 119.078 -0.113 RESID 144 (E): HA 3.785 3.785 4.340 -0.555 RESID 144 (E): CA 56.663 56.663 58.491 -1.828 RESID 144 (E): CB 27.140 27.140 29.192 -2.052 RESID 145 (E): N 116.830 116.830 119.405 -2.575 RESID 145 (E): HA 3.916 3.916 4.173 -0.257 RESID 145 (E): CA 56.276 56.276 58.720 -2.444 RESID 145 (E): CB 27.198 27.198 30.015 -2.817 RESID 146 (L): N 116.089 116.089 116.203 -0.114 RESID 146 (L): HA 4.031 4.031 4.453 -0.422 RESID 146 (L): CA 52.862 52.862 55.310 -2.448 RESID 146 (L): CB 40.904 40.904 43.794 -2.890 RESID 147 (H): N 115.784 115.784 118.105 -2.321 RESID 147 (H): HA 5.004 5.004 4.785 0.219 RESID 147 (H): CA 48.853 48.853 52.928 -4.075 RESID 147 (H): CB 25.848 25.848 31.517 -5.669 N HA C CA CB H RESID 3 (E): 0.490 -0.292 ----- -2.463 -4.823 ----- RESID 4 (E): -0.934 -0.429 ----- -2.221 -2.692 ----- RESID 5 (E): 3.818 -0.332 ----- -2.424 -0.460 ----- RESID 6 (D): 6.491 -0.063 ----- -0.336 -1.293 ----- RESID 7 (F): 5.784 0.022 ----- 0.808 -1.640 ----- RESID 8 (K): -1.850 -0.442 ----- -1.655 -3.972 ----- RESID 9 (T): -0.617 -0.468 ----- -2.824 -2.998 ----- RESID 10 (F): 2.899 -0.372 ----- -1.399 -3.156 ----- RESID 11 (L): 0.267 -0.739 ----- -3.264 -3.080 ----- RESID 12 (Q): -0.621 -0.179 ----- -3.141 -3.010 ----- RESID 13 (K): 2.385 -0.418 ----- -1.680 -2.698 ----- RESID 14 (F): -0.404 -0.469 ----- -0.960 -1.041 ----- RESID 15 (T): -6.149 -0.455 ----- -3.468 -2.162 ----- RESID 16 (S): -4.670 -0.638 ----- -1.305 -1.089 ----- RESID 17 (S): 0.683 0.006 ----- -4.795 -3.800 ----- RESID 18 (A): 3.347 -0.424 ----- -2.567 -1.668 ----- RESID 19 (S): -3.999 -0.072 ----- -4.080 -3.486 ----- RESID 20 (F): 2.478 -0.193 ----- -1.215 -2.783 ----- RESID 21 (Q): 2.437 -0.661 ----- -1.748 -3.368 ----- RESID 22 (Y): -6.011 0.082 ----- -1.243 -2.010 ----- RESID 23 (S): 1.025 0.119 ----- -2.884 -2.406 ----- RESID 24 (R): 1.825 0.065 ----- -4.043 -3.321 ----- RESID 25 (I): -0.156 -0.945 ----- -1.915 -4.385 ----- RESID 26 (K): 5.349 -0.174 ----- -2.769 -5.254 ----- RESID 27 (F): 0.818 -0.685 ----- 0.310 -0.744 ----- RESID 28 (P): ----- 0.153 ----- -3.777 -2.022 ----- RESID 29 (L): 1.919 -0.460 ----- -1.283 -4.718 ----- RESID 30 (K): 1.243 -0.294 ----- 1.455 -3.833 ----- RESID 31 (S): -0.253 0.150 ----- -1.591 -4.398 ----- RESID 32 (P): ----- 0.035 ----- -3.313 -2.419 ----- RESID 33 (I): -3.481 0.239 ----- -2.178 0.522 ----- RESID 34 (A): -0.267 0.164 ----- -3.019 -0.791 ----- RESID 35 (L): -1.882 0.239 ----- -2.574 -2.503 ----- RESID 36 (L): 2.918 0.027 ----- -1.807 -1.708 ----- RESID 37 (K): -4.348 0.126 ----- -2.323 -1.903 ----- RESID 38 (D): -0.145 -0.274 ----- -1.146 -1.743 ----- RESID 39 (D): -2.130 -0.363 ----- -2.236 -3.849 ----- RESID 40 (G): -3.060 ----- ----- -3.559 ----- ----- RESID 41 (E): -6.195 -0.041 ----- -0.484 2.575 ----- RESID 42 (T): 5.493 -0.007 ----- -2.410 -3.323 ----- RESID 43 (E): 2.527 0.322 ----- -2.199 -2.068 ----- RESID 44 (Q): 2.094 -0.197 ----- -3.481 -3.550 ----- RESID 45 (T): -1.250 0.170 ----- -3.795 -2.303 ----- RESID 46 (F): 0.149 -0.089 ----- -3.229 -3.188 ----- RESID 47 (P): ----- 0.384 ----- -2.398 -1.919 ----- RESID 48 (F): 12.185 -0.209 ----- -2.003 -6.911 ----- RESID 49 (T): 0.429 -0.330 ----- -2.098 -5.073 ----- RESID 50 (R): -1.885 -1.629 ----- -3.195 -1.706 ----- RESID 51 (E): 4.368 -0.068 ----- -2.745 -4.574 ----- RESID 52 (K): -2.943 -0.251 ----- -2.522 -2.122 ----- RESID 53 (W): -4.707 -0.490 ----- 0.408 -2.603 ----- RESID 54 (A): 2.231 -0.035 ----- -3.596 -2.799 ----- RESID 55 (L): -3.797 -0.860 ----- -2.151 -3.399 ----- RESID 56 (L): 4.742 -0.036 ----- -1.960 -3.676 ----- RESID 57 (D): -1.028 -0.391 ----- -4.502 -2.867 ----- RESID 58 (E): -1.667 -0.364 ----- -3.339 -2.099 ----- RESID 59 (E): -2.797 -0.370 ----- -3.685 -2.755 ----- RESID 60 (T): 1.882 -0.388 ----- -1.816 -3.105 ----- RESID 61 (L): -0.888 -0.565 ----- -3.810 -3.032 ----- RESID 62 (K): -1.226 -0.253 ----- -2.190 -2.931 ----- RESID 63 (E): 2.449 -0.725 ----- -1.799 -2.178 ----- RESID 64 (G): -0.753 ----- ----- -2.285 ----- ----- RESID 65 (R): 0.695 0.167 ----- -2.085 -2.615 ----- RESID 66 (T): 1.157 -0.083 ----- -2.865 -2.207 ----- RESID 67 (T): 4.562 0.012 ----- -2.015 -3.180 ----- RESID 68 (E): 2.082 -0.226 ----- -2.285 -4.005 ----- RESID 69 (E): 2.636 -0.200 ----- -2.286 -3.172 ----- RESID 70 (E): 1.637 -0.296 ----- -1.737 -2.800 ----- RESID 71 (G): -2.287 ----- ----- -2.008 ----- ----- RESID 72 (G): 2.110 ----- ----- -3.035 ----- ----- RESID 73 (T): 0.501 0.333 ----- -3.621 -0.956 ----- RESID 74 (Y): 1.023 0.109 ----- -0.777 0.104 ----- RESID 75 (I): -0.779 0.432 ----- -3.690 -0.480 ----- RESID 76 (S): 3.561 0.226 ----- -3.935 -3.043 ----- RESID 77 (H): 0.423 0.307 ----- -3.972 -3.611 ----- RESID 78 (F): 0.379 0.265 ----- -2.572 -3.285 ----- RESID 79 (T): 1.000 -0.268 ----- -3.609 -4.378 ----- RESID 80 (V): -2.704 -0.117 ----- -1.590 1.021 ----- RESID 81 (N): 1.033 0.308 ----- -3.823 -2.404 ----- RESID 82 (E): -1.306 -0.065 ----- -1.233 -3.688 ----- RESID 83 (P): ----- -0.240 ----- -1.789 -2.580 ----- RESID 84 (A): -3.512 0.337 ----- -4.045 -1.832 ----- RESID 85 (H): 1.688 0.441 ----- -2.678 -1.559 ----- RESID 86 (K): 4.612 0.389 ----- -5.757 0.279 ----- RESID 87 (E): -0.094 0.089 ----- -2.981 -4.544 ----- RESID 88 (F): -0.043 0.060 ----- -3.372 -0.710 ----- RESID 89 (E): 1.536 0.105 ----- -3.015 -2.342 ----- RESID 90 (A): -1.458 0.452 ----- -3.394 -0.944 ----- RESID 91 (G): -2.197 ----- ----- -2.632 ----- ----- RESID 92 (Y): 0.263 -0.567 ----- -3.595 -3.771 ----- RESID 93 (D): -0.182 -0.121 ----- -3.474 -2.475 ----- RESID 94 (E): -2.425 -0.097 ----- -2.610 -4.092 ----- RESID 95 (S): -0.333 0.170 ----- -3.101 -1.947 ----- RESID 96 (E): 2.559 -0.229 ----- -1.415 -3.368 ----- RESID 97 (P): ----- -0.250 ----- -1.227 -2.675 ----- RESID 98 (S): 0.617 0.092 ----- -1.984 -2.912 ----- RESID 99 (L): 0.118 -0.005 ----- -3.326 -1.862 ----- RESID 100 (R): -0.633 0.514 ----- -3.485 -2.849 ----- RESID 101 (V): -1.252 0.116 ----- -1.942 -1.561 ----- RESID 102 (V): -0.384 0.485 ----- -4.403 -1.789 ----- RESID 103 (F): -1.839 0.487 ----- -3.822 -1.458 ----- RESID 104 (E): -1.751 0.458 ----- -2.096 0.221 ----- RESID 105 (L): 0.135 -0.177 ----- -2.222 -1.987 ----- RESID 106 (T): 0.855 -0.147 ----- -2.634 -2.267 ----- RESID 107 (D): 0.418 -0.107 ----- -1.943 -3.066 ----- RESID 108 (G): -0.707 ----- ----- -1.981 ----- ----- RESID 109 (K): 1.135 -0.054 ----- -2.425 1.439 ----- RESID 110 (W): -3.766 -0.497 ----- -2.157 -5.684 ----- RESID 111 (Y): -2.446 0.059 ----- -3.390 -1.162 ----- RESID 112 (V): -3.546 -0.201 ----- -5.622 -1.951 ----- RESID 113 (T): -2.720 0.122 ----- -2.931 -3.064 ----- RESID 114 (D): -0.910 0.336 ----- -2.399 -3.420 ----- RESID 115 (C): 3.081 0.151 ----- -2.683 -2.744 ----- RESID 116 (Y): 3.131 -0.045 ----- -3.040 -3.000 ----- RESID 117 (N): 1.747 -0.604 ----- -2.506 -2.752 ----- RESID 118 (D): 1.350 -0.383 ----- -3.492 -1.415 ----- RESID 119 (W): 3.537 -0.163 ----- -0.300 -2.217 ----- RESID 120 (Y): -1.548 0.152 ----- ----- -2.443 ----- RESID 121 (N): -3.360 -0.093 ----- -0.606 -3.384 ----- RESID 122 (F): -2.746 0.351 ----- -3.722 -2.374 ----- RESID 123 (D): -4.418 -0.071 ----- -3.497 -1.986 ----- RESID 124 (L): 5.580 -0.523 ----- -0.193 -3.864 ----- RESID 125 (P): ----- -0.304 ----- -2.016 -2.811 ----- RESID 126 (I): 3.120 -0.004 ----- -1.640 -1.973 ----- RESID 127 (N): -1.982 0.074 ----- -3.535 -3.605 ----- RESID 128 (E): 1.565 0.096 ----- -2.505 -2.857 ----- RESID 129 (L): 2.528 -0.177 ----- -0.470 -3.228 ----- RESID 130 (E): 0.249 -0.093 ----- -1.628 -3.420 ----- RESID 131 (E): -0.035 -0.147 ----- -2.656 -3.457 ----- RESID 132 (T): 3.169 0.356 ----- -1.674 -3.536 ----- RESID 133 (I): 1.437 -0.371 ----- -1.905 -1.849 ----- RESID 134 (Q): -0.523 -0.219 ----- -2.252 -3.173 ----- RESID 135 (A): 0.750 -0.030 ----- -2.530 -2.946 ----- RESID 136 (V): 6.413 -0.127 ----- -2.018 -1.847 ----- RESID 137 (Q): 1.899 -0.156 ----- -1.777 -3.356 ----- RESID 138 (E): 0.023 -0.027 ----- -2.640 -2.907 ----- RESID 139 (E): 2.567 0.192 ----- -2.366 -3.171 ----- RESID 140 (N): 0.767 0.050 ----- -3.634 -3.433 ----- RESID 141 (K): 0.541 -0.022 ----- -2.471 -2.420 ----- RESID 142 (A): -1.700 0.038 ----- -2.597 -2.973 ----- RESID 143 (F): 0.637 0.041 ----- -2.349 -3.264 ----- RESID 144 (E): -0.113 -0.555 ----- -1.828 -2.052 ----- RESID 145 (E): -2.575 -0.257 ----- -2.444 -2.817 ----- RESID 146 (L): -0.114 -0.422 ----- -2.448 -2.890 ----- RESID 147 (H): -2.321 0.219 ----- -4.075 -5.669 ----- DATA CS_STAT_INFO N RMS: 2.786 ppm Count: 140 Average Difference: -0.271 +/- 2.783 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 140 Average Difference: 0.110 +/- 0.331 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: 2.718 ppm Count: 145 Average Difference: 2.471 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 2.944 ppm Count: 140 Average Difference: 2.619 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 125.386 -1.712 RESID 2 (A): HA 4.262 4.262 4.635 -0.373 RESID 2 (A): CA 49.905 49.905 51.811 -1.906 RESID 2 (A): CB 16.707 16.707 19.857 -3.150 RESID 3 (E): N 120.007 120.007 120.181 -0.174 RESID 3 (E): HA 4.182 4.182 4.480 -0.298 RESID 3 (E): CA 53.993 53.993 55.888 -1.895 RESID 3 (E): CB 27.379 27.379 28.891 -1.512 RESID 4 (E): N 121.709 121.709 121.437 0.272 RESID 4 (E): HA 4.288 4.288 4.395 -0.107 RESID 4 (E): CA 53.126 53.126 55.980 -2.854 RESID 4 (E): CB 28.453 28.453 30.353 -1.900 RESID 5 (E): N 124.201 124.201 121.720 2.481 RESID 5 (E): HA 4.069 4.069 4.418 -0.349 RESID 5 (E): CA 54.491 54.491 55.980 -1.489 RESID 5 (E): CB 30.450 30.450 31.312 -0.862 RESID 6 (D): N 127.838 127.838 120.859 6.979 RESID 6 (D): HA 4.667 4.667 4.598 0.069 RESID 6 (D): CA 51.768 51.768 53.118 -1.351 RESID 6 (D): CB 40.407 40.407 42.088 -1.681 RESID 7 (F): N 129.423 129.423 114.934 14.489 RESID 7 (F): HA 3.372 3.372 3.283 0.089 RESID 7 (F): CA 60.165 60.165 57.134 3.031 RESID 7 (F): CB 36.506 36.506 38.617 -2.111 RESID 8 (K): N 117.736 117.736 119.891 -2.155 RESID 8 (K): HA 3.485 3.485 4.285 -0.800 RESID 8 (K): CA 57.322 57.322 58.018 -0.696 RESID 8 (K): CB 28.874 28.874 33.725 -4.851 RESID 9 (T): N 117.018 117.018 115.398 1.620 RESID 9 (T): HA 3.747 3.747 4.247 -0.500 RESID 9 (T): CA 63.682 63.682 66.362 -2.680 RESID 9 (T): CB 65.715 65.715 68.561 -2.846 RESID 10 (F): N 123.333 123.333 119.802 3.531 RESID 10 (F): HA 4.082 4.082 4.431 -0.349 RESID 10 (F): CA 57.766 57.766 57.981 -0.215 RESID 10 (F): CB 34.910 34.910 37.440 -2.530 RESID 11 (L): N 121.781 121.781 120.694 1.087 RESID 11 (L): HA 2.811 2.811 3.764 -0.953 RESID 11 (L): CA 54.264 54.264 58.036 -3.772 RESID 11 (L): CB 38.576 38.576 41.804 -3.228 RESID 12 (Q): N 117.748 117.748 117.049 0.699 RESID 12 (Q): HA 3.703 3.703 4.066 -0.363 RESID 12 (Q): CA 55.871 55.871 58.418 -2.547 RESID 12 (Q): CB 25.433 25.433 28.541 -3.107 RESID 13 (K): N 120.826 120.826 117.739 3.087 RESID 13 (K): HA 3.479 3.479 4.371 -0.892 RESID 13 (K): CA 56.725 56.725 57.708 -0.983 RESID 13 (K): CB 29.277 29.277 33.635 -4.358 RESID 14 (F): N 120.031 120.031 121.799 -1.768 RESID 14 (F): HA 3.951 3.951 4.497 -0.546 RESID 14 (F): CA 59.834 59.834 60.854 -1.020 RESID 14 (F): CB 38.029 38.029 39.544 -1.515 RESID 15 (T): N 102.008 102.008 107.830 -5.822 RESID 15 (T): HA 4.125 4.125 4.574 -0.449 RESID 15 (T): CA 59.674 59.674 61.849 -2.175 RESID 15 (T): CB 67.186 67.186 69.414 -2.228 RESID 16 (S): N 111.888 111.888 116.731 -4.843 RESID 16 (S): HA 4.149 4.149 4.843 -0.694 RESID 16 (S): CA 55.591 55.591 58.386 -2.796 RESID 16 (S): CB 62.059 62.059 63.957 -1.898 RESID 17 (S): N 115.534 115.534 116.010 -0.476 RESID 17 (S): HA 4.593 4.593 4.706 -0.113 RESID 17 (S): CA 53.397 53.397 58.911 -5.514 RESID 17 (S): CB 61.210 61.210 63.400 -2.190 RESID 18 (A): N 133.743 133.743 129.836 3.907 RESID 18 (A): HA 3.910 3.910 4.062 -0.152 RESID 18 (A): CA 52.774 52.774 55.973 -3.199 RESID 18 (A): CB 17.629 17.629 19.139 -1.510 RESID 19 (S): N 111.663 111.663 114.173 -2.510 RESID 19 (S): HA 4.226 4.226 4.344 -0.118 RESID 19 (S): CA 58.790 58.790 61.546 -2.756 RESID 19 (S): CB 59.603 59.603 62.894 -3.291 RESID 20 (F): N 124.209 124.209 123.855 0.354 RESID 20 (F): HA 4.178 4.178 4.706 -0.528 RESID 20 (F): CA 58.727 58.727 59.288 -0.561 RESID 20 (F): CB 36.641 36.641 38.581 -1.940 RESID 21 (Q): N 122.127 122.127 119.485 2.642 RESID 21 (Q): HA 3.329 3.329 3.626 -0.297 RESID 21 (Q): CA 57.559 57.559 59.190 -1.631 RESID 21 (Q): CB 24.851 24.851 28.084 -3.233 RESID 22 (Y): N 113.029 113.029 118.995 -5.966 RESID 22 (Y): HA 4.001 4.001 3.880 0.121 RESID 22 (Y): CA 59.862 59.862 60.634 -0.772 RESID 22 (Y): CB 36.171 36.171 38.219 -2.048 RESID 23 (S): N 113.015 113.015 112.437 0.578 RESID 23 (S): HA 4.448 4.448 4.358 0.090 RESID 23 (S): CA 57.971 57.971 60.398 -2.427 RESID 23 (S): CB 60.566 60.566 63.127 -2.561 RESID 24 (R): N 121.083 121.083 119.387 1.696 RESID 24 (R): HA 4.618 4.618 4.619 -0.001 RESID 24 (R): CA 50.270 50.270 54.563 -4.293 RESID 24 (R): CB 27.106 27.106 30.838 -3.732 RESID 25 (I): N 118.505 118.505 121.640 -3.135 RESID 25 (I): HA 4.285 4.285 4.563 -0.278 RESID 25 (I): CA 57.702 57.702 60.570 -2.868 RESID 25 (I): CB 37.212 37.212 39.404 -2.192 RESID 26 (K): N 128.193 128.193 129.082 -0.889 RESID 26 (K): HA 4.215 4.215 4.369 -0.154 RESID 26 (K): CA 51.924 51.924 57.341 -5.417 RESID 26 (K): CB 28.959 28.959 33.629 -4.670 RESID 27 (F): N 120.181 120.181 118.678 1.503 RESID 27 (F): HA 4.418 4.418 5.014 -0.596 RESID 27 (F): CA 54.199 54.199 53.782 0.417 RESID 27 (F): CB 37.893 37.893 39.498 -1.605 RESID 28 (P): HA 4.837 4.837 4.885 -0.048 RESID 28 (P): CA 59.214 59.214 62.796 -3.582 RESID 28 (P): CB 31.351 31.351 33.353 -2.002 RESID 29 (L): N 119.900 119.900 117.874 2.026 RESID 29 (L): HA 4.161 4.161 4.605 -0.444 RESID 29 (L): CA 52.321 52.321 53.215 -0.894 RESID 29 (L): CB 38.895 38.895 45.360 -6.465 RESID 30 (K): N 118.355 118.355 120.166 -1.811 RESID 30 (K): HA 3.898 3.898 4.201 -0.303 RESID 30 (K): CA 57.617 57.617 58.360 -0.743 RESID 30 (K): CB 30.548 30.548 32.995 -2.447 RESID 31 (S): N 115.800 115.800 115.382 0.418 RESID 31 (S): HA 4.955 4.955 4.960 -0.005 RESID 31 (S): CA 53.576 53.576 55.184 -1.608 RESID 31 (S): CB 58.994 58.994 63.366 -4.372 RESID 32 (P): HA 4.838 4.838 4.703 0.135 RESID 32 (P): CA 59.702 59.702 62.612 -2.910 RESID 32 (P): CB 30.240 30.240 32.827 -2.587 RESID 33 (I): N 121.187 121.187 120.594 0.593 RESID 33 (I): HA 4.159 4.159 4.107 0.052 RESID 33 (I): CA 59.546 59.546 62.248 -2.702 RESID 33 (I): CB 37.204 37.204 36.941 0.263 RESID 34 (A): N 131.192 131.192 132.048 -0.856 RESID 34 (A): HA 5.175 5.175 5.300 -0.125 RESID 34 (A): CA 48.478 48.478 50.671 -2.193 RESID 34 (A): CB 18.696 18.696 19.730 -1.034 RESID 35 (L): N 121.586 121.586 122.720 -1.134 RESID 35 (L): HA 4.931 4.931 4.737 0.194 RESID 35 (L): CA 50.371 50.371 52.394 -2.023 RESID 35 (L): CB 43.103 43.103 45.575 -2.472 RESID 36 (L): N 121.259 121.259 117.646 3.613 RESID 36 (L): HA 4.667 4.667 5.154 -0.487 RESID 36 (L): CA 51.624 51.624 52.892 -1.268 RESID 36 (L): CB 41.877 41.877 44.401 -2.524 RESID 37 (K): N 119.341 119.341 123.111 -3.770 RESID 37 (K): HA 4.308 4.308 4.170 0.138 RESID 37 (K): CA 54.143 54.143 56.337 -2.194 RESID 37 (K): CB 31.174 31.174 33.040 -1.866 RESID 38 (D): N 119.720 119.720 117.075 2.645 RESID 38 (D): HA 4.298 4.298 4.498 -0.200 RESID 38 (D): CA 53.519 53.519 54.649 -1.130 RESID 38 (D): CB 37.584 37.584 40.093 -2.509 RESID 39 (D): N 116.408 116.408 120.052 -3.644 RESID 39 (D): HA 4.361 4.361 4.764 -0.403 RESID 39 (D): CA 51.506 51.506 53.023 -1.517 RESID 39 (D): CB 37.297 37.297 40.614 -3.317 RESID 40 (G): N 108.598 108.598 111.988 -3.390 RESID 40 (G): CA 43.584 43.584 47.085 -3.501 RESID 41 (E): N 117.861 117.861 125.251 -7.390 RESID 41 (E): HA 4.450 4.450 4.480 -0.030 RESID 41 (E): CA 54.511 54.511 54.245 0.266 RESID 41 (E): CB 30.945 30.945 28.535 2.410 RESID 42 (T): N 119.928 119.928 116.545 3.383 RESID 42 (T): HA 4.194 4.194 4.421 -0.227 RESID 42 (T): CA 60.176 60.176 61.797 -1.621 RESID 42 (T): CB 66.163 66.163 69.817 -3.654 RESID 43 (E): N 125.102 125.102 125.123 -0.021 RESID 43 (E): HA 4.893 4.893 4.126 0.767 RESID 43 (E): CA 53.090 53.090 57.062 -3.972 RESID 43 (E): CB 29.061 29.061 30.206 -1.145 RESID 44 (Q): N 124.959 124.959 121.615 3.344 RESID 44 (Q): HA 4.462 4.462 4.676 -0.214 RESID 44 (Q): CA 52.126 52.126 54.865 -2.739 RESID 44 (Q): CB 29.176 29.176 32.869 -3.693 RESID 45 (T): N 113.767 113.767 115.011 -1.244 RESID 45 (T): HA 5.634 5.634 5.630 0.003 RESID 45 (T): CA 56.385 56.385 59.834 -3.450 RESID 45 (T): CB 68.822 68.822 71.619 -2.797 RESID 46 (F): N 120.057 120.057 120.360 -0.303 RESID 46 (F): HA 4.805 4.805 4.941 -0.136 RESID 46 (F): CA 51.951 51.951 55.197 -3.246 RESID 46 (F): CB 38.493 38.493 42.749 -4.256 RESID 47 (P): HA 4.373 4.373 4.570 -0.197 RESID 47 (P): CA 60.066 60.066 62.770 -2.704 RESID 47 (P): CB 29.969 29.969 32.004 -2.035 RESID 48 (F): N 129.118 129.118 127.044 2.074 RESID 48 (F): HA 4.716 4.716 4.608 0.108 RESID 48 (F): CA 53.642 53.642 55.208 -1.566 RESID 48 (F): CB 34.495 34.495 37.880 -3.385 RESID 49 (T): N 113.109 113.109 114.323 -1.214 RESID 49 (T): HA 4.297 4.297 4.700 -0.403 RESID 49 (T): CA 58.197 58.197 61.014 -2.817 RESID 49 (T): CB 66.854 66.854 70.580 -3.726 RESID 50 (R): N 119.044 119.044 120.415 -1.371 RESID 50 (R): HA 2.456 2.456 4.125 -1.669 RESID 50 (R): CA 56.521 56.521 59.323 -2.802 RESID 50 (R): CB 28.315 28.315 29.686 -1.371 RESID 51 (E): N 120.630 120.630 116.760 3.870 RESID 51 (E): HA 4.196 4.196 4.103 0.093 RESID 51 (E): CA 54.701 54.701 58.260 -3.559 RESID 51 (E): CB 24.324 24.324 29.628 -5.304 RESID 52 (K): N 115.141 115.141 115.697 -0.556 RESID 52 (K): HA 4.292 4.292 4.487 -0.195 RESID 52 (K): CA 53.187 53.187 55.170 -1.983 RESID 52 (K): CB 31.194 31.194 31.448 -0.254 RESID 53 (W): N 117.588 117.588 122.453 -4.865 RESID 53 (W): HA 4.282 4.282 4.870 -0.588 RESID 53 (W): CA 56.561 56.561 57.183 -0.622 RESID 53 (W): CB 28.574 28.574 31.211 -2.637 RESID 54 (A): N 131.231 131.231 122.910 8.321 RESID 54 (A): HA 4.222 4.222 4.371 -0.149 RESID 54 (A): CA 47.138 47.138 50.441 -3.303 RESID 54 (A): CB 16.566 16.566 21.082 -4.516 RESID 55 (L): N 122.229 122.229 122.022 0.207 RESID 55 (L): HA 3.636 3.636 4.708 -1.072 RESID 55 (L): CA 52.591 52.591 53.657 -1.067 RESID 55 (L): CB 38.885 38.885 42.970 -4.085 RESID 56 (L): N 124.239 124.239 120.106 4.133 RESID 56 (L): HA 4.376 4.376 4.434 -0.058 RESID 56 (L): CA 51.116 51.116 52.845 -1.729 RESID 56 (L): CB 42.152 42.152 44.890 -2.738 RESID 57 (D): N 118.843 118.843 120.295 -1.452 RESID 57 (D): HA 4.780 4.780 5.096 -0.316 RESID 57 (D): CA 48.825 48.825 52.553 -3.728 RESID 57 (D): CB 40.656 40.656 44.566 -3.910 RESID 58 (E): N 118.066 118.066 120.497 -2.431 RESID 58 (E): HA 3.732 3.732 4.176 -0.444 RESID 58 (E): CA 56.148 56.148 59.397 -3.249 RESID 58 (E): CB 27.179 27.179 29.961 -2.782 RESID 59 (E): N 116.745 116.745 117.920 -1.175 RESID 59 (E): HA 3.867 3.867 4.252 -0.385 RESID 59 (E): CA 55.484 55.484 58.563 -3.079 RESID 59 (E): CB 26.612 26.612 29.672 -3.059 RESID 60 (T): N 116.240 116.240 115.218 1.022 RESID 60 (T): HA 3.840 3.840 4.179 -0.339 RESID 60 (T): CA 63.401 63.401 65.726 -2.325 RESID 60 (T): CB 65.583 65.583 68.725 -3.142 RESID 61 (L): N 119.699 119.699 120.637 -0.938 RESID 61 (L): HA 3.711 3.711 3.953 -0.242 RESID 61 (L): CA 50.367 50.367 54.145 -3.778 RESID 61 (L): CB 37.650 37.650 40.749 -3.099 RESID 62 (K): N 119.750 119.750 120.237 -0.487 RESID 62 (K): HA 4.357 4.357 4.584 -0.227 RESID 62 (K): CA 52.658 52.658 54.955 -2.297 RESID 62 (K): CB 32.102 32.102 35.062 -2.960 RESID 63 (E): N 123.316 123.316 121.295 2.021 RESID 63 (E): HA 4.298 4.298 4.840 -0.542 RESID 63 (E): CA 53.975 53.975 56.227 -2.252 RESID 63 (E): CB 28.396 28.396 30.284 -1.888 RESID 64 (G): N 111.768 111.768 112.614 -0.846 RESID 64 (G): CA 43.464 43.464 45.383 -1.919 RESID 65 (R): N 119.868 119.868 118.638 1.230 RESID 65 (R): HA 5.097 5.097 5.476 -0.379 RESID 65 (R): CA 52.906 52.906 54.306 -1.400 RESID 65 (R): CB 30.411 30.411 33.562 -3.151 RESID 66 (T): N 119.750 119.750 113.194 6.556 RESID 66 (T): HA 4.633 4.633 4.719 -0.086 RESID 66 (T): CA 58.475 58.475 60.441 -1.966 RESID 66 (T): CB 68.567 68.567 70.381 -1.814 RESID 67 (T): N 120.448 120.448 118.175 2.273 RESID 67 (T): HA 4.693 4.693 4.623 0.070 RESID 67 (T): CA 59.214 59.214 61.657 -2.443 RESID 67 (T): CB 67.414 67.414 69.943 -2.529 RESID 68 (E): N 125.400 125.400 125.977 -0.577 RESID 68 (E): HA 4.387 4.387 4.422 -0.035 RESID 68 (E): CA 52.859 52.859 56.230 -3.371 RESID 68 (E): CB 28.036 28.036 30.495 -2.459 RESID 69 (E): N 123.427 123.427 120.577 2.850 RESID 69 (E): HA 4.000 4.000 4.210 -0.210 RESID 69 (E): CA 56.050 56.050 57.579 -1.529 RESID 69 (E): CB 27.102 27.102 30.010 -2.908 RESID 70 (E): N 117.356 117.356 115.711 1.645 RESID 70 (E): HA 4.162 4.162 4.389 -0.227 RESID 70 (E): CA 54.531 54.531 56.426 -1.895 RESID 70 (E): CB 26.435 26.435 29.681 -3.246 RESID 71 (G): N 107.407 107.407 109.321 -1.914 RESID 71 (G): CA 42.704 42.704 44.790 -2.086 RESID 72 (G): N 109.557 109.557 107.853 1.704 RESID 72 (G): CA 42.340 42.340 45.639 -3.299 RESID 73 (T): N 118.184 118.184 117.306 0.878 RESID 73 (T): HA 4.857 4.857 4.598 0.259 RESID 73 (T): CA 59.730 59.730 61.307 -1.577 RESID 73 (T): CB 67.574 67.574 69.326 -1.752 RESID 74 (Y): N 131.149 131.149 127.700 3.449 RESID 74 (Y): HA 4.168 4.168 4.339 -0.171 RESID 74 (Y): CA 55.312 55.312 58.517 -3.205 RESID 74 (Y): CB 37.758 37.758 39.445 -1.687 RESID 75 (I): N 129.048 129.048 127.145 1.903 RESID 75 (I): HA 4.448 4.448 4.449 -0.001 RESID 75 (I): CA 57.779 57.779 60.612 -2.833 RESID 75 (I): CB 38.479 38.479 39.362 -0.883 RESID 76 (S): N 121.904 121.904 123.480 -1.576 RESID 76 (S): HA 5.030 5.030 5.176 -0.146 RESID 76 (S): CA 53.413 53.413 57.543 -4.130 RESID 76 (S): CB 61.927 61.927 64.400 -2.474 RESID 77 (H): N 118.440 118.440 119.878 -1.438 RESID 77 (H): HA 5.014 5.014 5.036 -0.022 RESID 77 (H): CA 50.688 50.688 53.865 -3.178 RESID 77 (H): CB 27.929 27.929 32.594 -4.665 RESID 78 (F): N 120.652 120.652 118.121 2.531 RESID 78 (F): HA 5.173 5.173 5.112 0.061 RESID 78 (F): CA 56.232 56.232 56.608 -0.376 RESID 78 (F): CB 35.559 35.559 40.073 -4.514 RESID 79 (T): N 117.865 117.865 113.619 4.246 RESID 79 (T): HA 3.776 3.776 3.918 -0.142 RESID 79 (T): CA 59.561 59.561 60.694 -1.133 RESID 79 (T): CB 64.685 64.685 69.362 -4.677 RESID 80 (V): N 121.160 121.160 122.336 -1.176 RESID 80 (V): HA 4.068 4.068 4.039 0.029 RESID 80 (V): CA 59.899 59.899 61.687 -1.788 RESID 80 (V): CB 32.895 32.895 33.192 -0.297 RESID 81 (N): N 128.181 128.181 126.358 1.823 RESID 81 (N): HA 4.875 4.875 4.941 -0.066 RESID 81 (N): CA 49.074 49.074 52.914 -3.840 RESID 81 (N): CB 36.209 36.209 38.469 -2.260 RESID 82 (E): N 121.769 121.769 123.207 -1.438 RESID 82 (E): HA 4.781 4.781 4.736 0.045 RESID 82 (E): CA 51.861 51.861 53.028 -1.167 RESID 82 (E): CB 27.038 27.038 31.737 -4.699 RESID 83 (P): HA 4.209 4.209 4.420 -0.211 RESID 83 (P): CA 63.451 63.451 63.630 -0.179 RESID 83 (P): CB 29.466 29.466 32.458 -2.992 RESID 84 (A): N 113.294 113.294 116.835 -3.541 RESID 84 (A): HA 4.676 4.676 4.291 0.385 RESID 84 (A): CA 47.925 47.925 52.255 -4.330 RESID 84 (A): CB 17.610 17.610 20.455 -2.845 RESID 85 (H): N 119.622 119.622 119.543 0.079 RESID 85 (H): HA 5.579 5.579 5.703 -0.124 RESID 85 (H): CA 52.829 52.829 54.813 -1.984 RESID 85 (H): CB 28.755 28.755 31.036 -2.281 RESID 86 (K): N 124.978 124.978 125.681 -0.703 RESID 86 (K): HA 5.010 5.010 4.721 0.289 RESID 86 (K): CA 51.323 51.323 54.599 -3.276 RESID 86 (K): CB 34.290 34.290 37.362 -3.072 RESID 87 (E): N 119.737 119.737 118.386 1.351 RESID 87 (E): HA 5.601 5.601 5.357 0.244 RESID 87 (E): CA 52.704 52.704 54.552 -1.848 RESID 87 (E): CB 29.281 29.281 34.027 -4.746 RESID 88 (F): N 125.272 125.272 119.876 5.396 RESID 88 (F): HA 4.715 4.715 5.030 -0.315 RESID 88 (F): CA 53.663 53.663 57.689 -4.026 RESID 88 (F): CB 41.463 41.463 43.394 -1.931 RESID 89 (E): N 125.171 125.171 127.071 -1.900 RESID 89 (E): HA 5.310 5.310 4.942 0.368 RESID 89 (E): CA 51.795 51.795 55.121 -3.326 RESID 89 (E): CB 32.550 32.550 33.219 -0.669 RESID 90 (A): N 123.704 123.704 128.934 -5.230 RESID 90 (A): HA 5.367 5.367 4.788 0.579 RESID 90 (A): CA 46.881 46.881 50.489 -3.608 RESID 90 (A): CB 21.262 21.262 20.459 0.803 RESID 91 (G): N 106.808 106.808 110.957 -4.149 RESID 91 (G): CA 43.188 43.188 44.864 -1.676 RESID 92 (Y): N 118.939 118.939 119.614 -0.675 RESID 92 (Y): HA 4.733 4.733 4.731 0.002 RESID 92 (Y): CA 54.409 54.409 57.298 -2.889 RESID 92 (Y): CB 36.373 36.373 38.436 -2.063 RESID 93 (D): N 121.558 121.558 120.554 1.004 RESID 93 (D): HA 4.314 4.314 4.424 -0.110 RESID 93 (D): CA 52.738 52.738 54.858 -2.120 RESID 93 (D): CB 39.069 39.069 41.212 -2.143 RESID 94 (E): N 119.338 119.338 115.572 3.766 RESID 94 (E): HA 3.931 3.931 4.008 -0.077 RESID 94 (E): CA 55.269 55.269 57.580 -2.311 RESID 94 (E): CB 25.439 25.439 28.936 -3.497 RESID 95 (S): N 113.672 113.672 117.082 -3.410 RESID 95 (S): HA 4.725 4.725 4.269 0.456 RESID 95 (S): CA 54.583 54.583 59.660 -5.077 RESID 95 (S): CB 62.698 62.698 63.821 -1.123 RESID 96 (E): N 122.863 122.863 121.116 1.747 RESID 96 (E): HA 4.432 4.432 4.412 0.020 RESID 96 (E): CA 52.332 52.332 55.133 -2.801 RESID 96 (E): CB 26.104 26.104 29.488 -3.384 RESID 97 (P): HA 4.389 4.389 4.521 -0.132 RESID 97 (P): CA 61.454 61.454 62.489 -1.035 RESID 97 (P): CB 29.668 29.668 32.745 -3.077 RESID 98 (S): N 118.366 118.366 115.120 3.246 RESID 98 (S): HA 4.615 4.615 4.602 0.013 RESID 98 (S): CA 57.502 57.502 60.007 -2.505 RESID 98 (S): CB 61.792 61.792 64.358 -2.566 RESID 99 (L): N 121.485 121.485 120.853 0.632 RESID 99 (L): HA 5.180 5.180 4.957 0.223 RESID 99 (L): CA 51.593 51.593 54.879 -3.286 RESID 99 (L): CB 43.908 43.908 45.876 -1.968 RESID 100 (R): N 125.811 125.811 125.632 0.179 RESID 100 (R): HA 5.758 5.758 5.723 0.035 RESID 100 (R): CA 52.224 52.224 54.354 -2.130 RESID 100 (R): CB 31.740 31.740 34.595 -2.855 RESID 101 (V): N 124.952 124.952 122.597 2.355 RESID 101 (V): HA 4.517 4.517 4.718 -0.201 RESID 101 (V): CA 59.407 59.407 60.582 -1.175 RESID 101 (V): CB 33.087 33.087 36.465 -3.378 RESID 102 (V): N 126.668 126.668 120.910 5.758 RESID 102 (V): HA 4.526 4.526 4.608 -0.082 RESID 102 (V): CA 59.611 59.611 60.993 -1.382 RESID 102 (V): CB 30.749 30.749 34.573 -3.824 RESID 103 (F): N 124.322 124.322 126.729 -2.407 RESID 103 (F): HA 5.837 5.837 5.405 0.432 RESID 103 (F): CA 52.830 52.830 56.016 -3.186 RESID 103 (F): CB 40.252 40.252 42.551 -2.299 RESID 104 (E): N 120.891 120.891 120.657 0.234 RESID 104 (E): HA 5.198 5.198 5.421 -0.223 RESID 104 (E): CA 52.919 52.919 54.329 -1.410 RESID 104 (E): CB 32.665 32.665 33.924 -1.259 RESID 105 (L): N 127.838 127.838 123.832 4.006 RESID 105 (L): HA 3.930 3.930 4.812 -0.882 RESID 105 (L): CA 50.966 50.966 53.622 -2.656 RESID 105 (L): CB 39.839 39.839 43.862 -4.024 RESID 106 (T): N 123.343 123.343 122.000 1.343 RESID 106 (T): HA 4.314 4.314 4.620 -0.306 RESID 106 (T): CA 59.122 59.122 61.773 -2.651 RESID 106 (T): CB 68.330 68.330 71.607 -3.277 RESID 107 (D): N 128.035 128.035 126.064 1.971 RESID 107 (D): HA 4.167 4.167 4.253 -0.086 RESID 107 (D): CA 52.595 52.595 55.256 -2.661 RESID 107 (D): CB 37.152 37.152 40.136 -2.984 RESID 108 (G): N 101.908 101.908 101.712 0.196 RESID 108 (G): CA 43.613 43.613 45.045 -1.433 RESID 109 (K): N 120.810 120.810 121.342 -0.532 RESID 109 (K): HA 4.453 4.453 4.696 -0.243 RESID 109 (K): CA 51.965 51.965 54.924 -2.959 RESID 109 (K): CB 34.435 34.435 33.679 0.756 RESID 110 (W): N 120.865 120.865 126.535 -5.670 RESID 110 (W): HA 4.270 4.270 5.101 -0.831 RESID 110 (W): CA 54.864 54.864 57.652 -2.788 RESID 110 (W): CB 25.142 25.142 30.654 -5.512 RESID 111 (Y): N 114.452 114.452 115.927 -1.475 RESID 111 (Y): HA 5.183 5.183 5.218 -0.035 RESID 111 (Y): CA 53.665 53.665 56.366 -2.701 RESID 111 (Y): CB 40.644 40.644 40.388 0.256 RESID 112 (V): N 120.454 120.454 123.339 -2.885 RESID 112 (V): HA 4.283 4.283 4.508 -0.225 RESID 112 (V): CA 57.745 57.745 63.047 -5.302 RESID 112 (V): CB 30.303 30.303 32.737 -2.434 RESID 113 (T): N 114.151 114.151 114.390 -0.239 RESID 113 (T): HA 4.544 4.544 4.622 -0.078 RESID 113 (T): CA 57.806 57.806 61.174 -3.368 RESID 113 (T): CB 66.437 66.437 70.168 -3.731 RESID 114 (D): N 119.295 119.295 120.767 -1.472 RESID 114 (D): HA 5.159 5.159 4.913 0.246 RESID 114 (D): CA 51.066 51.066 53.512 -2.446 RESID 114 (D): CB 41.002 41.002 44.856 -3.854 RESID 115 (C): N 121.495 121.495 118.977 2.518 RESID 115 (C): HA 5.385 5.385 5.276 0.109 RESID 115 (C): CA 54.221 54.221 56.651 -2.430 RESID 115 (C): CB 28.511 28.511 31.334 -2.823 RESID 116 (Y): N 127.613 127.613 123.056 4.557 RESID 116 (Y): HA 4.899 4.899 4.851 0.048 RESID 116 (Y): CA 55.090 55.090 57.655 -2.565 RESID 116 (Y): CB 39.100 39.100 41.946 -2.846 RESID 117 (N): N 126.273 126.273 125.117 1.156 RESID 117 (N): HA 4.670 4.670 4.949 -0.279 RESID 117 (N): CA 49.626 49.626 52.097 -2.471 RESID 117 (N): CB 39.486 39.486 42.304 -2.818 RESID 118 (D): N 124.842 124.842 121.360 3.482 RESID 118 (D): HA 4.060 4.060 4.437 -0.377 RESID 118 (D): CA 53.561 53.561 55.074 -1.513 RESID 118 (D): CB 38.607 38.607 40.007 -1.400 RESID 119 (W): N 121.403 121.403 119.915 1.488 RESID 119 (W): HA 4.004 4.004 4.031 -0.027 RESID 119 (W): CA 58.514 58.514 58.920 -0.407 RESID 119 (W): CB 27.109 27.109 29.291 -2.182 RESID 120 (Y): N 115.842 115.842 116.552 -0.710 RESID 120 (Y): HA 4.808 4.808 4.671 0.137 RESID 120 (Y): CB 34.971 34.971 37.590 -2.619 RESID 121 (N): N 115.229 115.229 119.034 -3.805 RESID 121 (N): HA 4.825 4.825 4.953 -0.128 RESID 121 (N): CA 50.580 50.580 51.080 -0.500 RESID 121 (N): CB 37.735 37.735 41.318 -3.583 RESID 122 (F): N 116.514 116.514 119.160 -2.646 RESID 122 (F): HA 4.692 4.692 4.242 0.450 RESID 122 (F): CA 56.903 56.903 60.867 -3.964 RESID 122 (F): CB 37.008 37.008 39.293 -2.285 RESID 123 (D): N 116.397 116.397 118.818 -2.421 RESID 123 (D): HA 4.629 4.629 4.620 0.009 RESID 123 (D): CA 51.135 51.135 55.119 -3.984 RESID 123 (D): CB 38.284 38.284 40.991 -2.707 RESID 124 (L): N 127.948 127.948 121.874 6.074 RESID 124 (L): HA 4.380 4.380 4.927 -0.547 RESID 124 (L): CA 50.866 50.866 50.703 0.163 RESID 124 (L): CB 40.630 40.630 43.872 -3.242 RESID 125 (P): HA 4.526 4.526 4.540 -0.014 RESID 125 (P): CA 59.738 59.738 62.075 -2.337 RESID 125 (P): CB 29.914 29.914 32.700 -2.786 RESID 126 (I): N 124.581 124.581 120.727 3.854 RESID 126 (I): HA 3.522 3.522 3.508 0.014 RESID 126 (I): CA 62.994 62.994 64.580 -1.586 RESID 126 (I): CB 35.641 35.641 37.030 -1.389 RESID 127 (N): N 115.351 115.351 115.570 -0.219 RESID 127 (N): HA 4.510 4.510 4.422 0.088 RESID 127 (N): CA 52.066 52.066 55.341 -3.275 RESID 127 (N): CB 34.765 34.765 38.094 -3.329 RESID 128 (E): N 117.871 117.871 118.220 -0.349 RESID 128 (E): HA 4.580 4.580 4.388 0.192 RESID 128 (E): CA 53.200 53.200 56.366 -3.166 RESID 128 (E): CB 27.574 27.574 29.666 -2.092 RESID 129 (L): N 125.598 125.598 122.637 2.961 RESID 129 (L): HA 3.929 3.929 4.147 -0.218 RESID 129 (L): CA 56.888 56.888 57.398 -0.510 RESID 129 (L): CB 38.579 38.579 41.901 -3.322 RESID 130 (E): N 118.323 118.323 117.706 0.617 RESID 130 (E): HA 3.805 3.805 3.944 -0.139 RESID 130 (E): CA 57.956 57.956 59.261 -1.305 RESID 130 (E): CB 25.754 25.754 29.248 -3.494 RESID 131 (E): N 119.505 119.505 119.308 0.197 RESID 131 (E): HA 4.003 4.003 4.263 -0.260 RESID 131 (E): CA 56.386 56.386 58.936 -2.550 RESID 131 (E): CB 26.260 26.260 29.636 -3.376 RESID 132 (T): N 120.951 120.951 118.003 2.948 RESID 132 (T): HA 4.446 4.446 4.117 0.329 RESID 132 (T): CA 65.573 65.573 67.373 -1.800 RESID 132 (T): CB 65.206 65.206 68.570 -3.364 RESID 133 (I): N 122.408 122.408 120.063 2.345 RESID 133 (I): HA 3.497 3.497 3.751 -0.254 RESID 133 (I): CA 62.995 62.995 64.940 -1.945 RESID 133 (I): CB 35.865 35.865 37.440 -1.575 RESID 134 (Q): N 117.338 117.338 118.395 -1.057 RESID 134 (Q): HA 3.833 3.833 4.011 -0.178 RESID 134 (Q): CA 56.392 56.392 58.485 -2.093 RESID 134 (Q): CB 25.301 25.301 28.070 -2.769 RESID 135 (A): N 124.525 124.525 122.571 1.954 RESID 135 (A): HA 4.047 4.047 4.120 -0.073 RESID 135 (A): CA 52.691 52.691 54.870 -2.179 RESID 135 (A): CB 15.340 15.340 18.528 -3.188 RESID 136 (V): N 122.904 122.904 117.929 4.975 RESID 136 (V): HA 2.608 2.608 3.061 -0.453 RESID 136 (V): CA 63.846 63.846 65.042 -1.196 RESID 136 (V): CB 28.638 28.638 30.772 -2.134 RESID 137 (Q): N 118.061 118.061 117.412 0.649 RESID 137 (Q): HA 3.927 3.927 3.951 -0.024 RESID 137 (Q): CA 55.968 55.968 58.762 -2.794 RESID 137 (Q): CB 24.495 24.495 27.964 -3.469 RESID 138 (E): N 120.790 120.790 120.595 0.195 RESID 138 (E): HA 4.045 4.045 3.962 0.083 RESID 138 (E): CA 56.867 56.867 59.810 -2.943 RESID 138 (E): CB 26.541 26.541 29.444 -2.903 RESID 139 (E): N 121.226 121.226 117.680 3.546 RESID 139 (E): HA 4.182 4.182 4.061 0.121 RESID 139 (E): CA 56.721 56.721 58.759 -2.038 RESID 139 (E): CB 25.841 25.841 29.020 -3.179 RESID 140 (N): N 120.529 120.529 119.891 0.638 RESID 140 (N): HA 4.458 4.458 4.405 0.053 RESID 140 (N): CA 52.297 52.297 56.388 -4.091 RESID 140 (N): CB 34.807 34.807 38.722 -3.916 RESID 141 (K): N 121.169 121.169 120.072 1.097 RESID 141 (K): HA 4.064 4.064 4.141 -0.077 RESID 141 (K): CA 56.993 56.993 59.368 -2.375 RESID 141 (K): CB 29.629 29.629 31.975 -2.346 RESID 142 (A): N 120.854 120.854 121.636 -0.782 RESID 142 (A): HA 4.168 4.168 4.181 -0.013 RESID 142 (A): CA 52.204 52.204 54.624 -2.420 RESID 142 (A): CB 15.449 15.449 18.136 -2.687 RESID 143 (F): N 120.133 120.133 119.762 0.371 RESID 143 (F): HA 4.181 4.181 4.258 -0.077 RESID 143 (F): CA 58.667 58.667 61.009 -2.342 RESID 143 (F): CB 36.480 36.480 39.982 -3.502 RESID 144 (E): N 118.965 118.965 119.248 -0.283 RESID 144 (E): HA 3.785 3.785 4.048 -0.263 RESID 144 (E): CA 56.663 56.663 59.234 -2.571 RESID 144 (E): CB 27.140 27.140 29.123 -1.983 RESID 145 (E): N 116.830 116.830 121.122 -4.292 RESID 145 (E): HA 3.916 3.916 4.121 -0.205 RESID 145 (E): CA 56.276 56.276 59.112 -2.836 RESID 145 (E): CB 27.198 27.198 29.773 -2.575 RESID 146 (L): N 116.089 116.089 117.077 -0.988 RESID 146 (L): HA 4.031 4.031 4.385 -0.354 RESID 146 (L): CA 52.862 52.862 55.160 -2.298 RESID 146 (L): CB 40.904 40.904 42.652 -1.748 RESID 147 (H): N 115.784 115.784 117.783 -1.999 RESID 147 (H): HA 5.004 5.004 4.839 0.165 RESID 147 (H): CA 48.853 48.853 53.174 -4.321 RESID 147 (H): CB 25.848 25.848 31.055 -5.207 N HA C CA CB H RESID 3 (E): -0.174 -0.298 ----- -1.895 -1.512 ----- RESID 4 (E): 0.272 -0.107 ----- -2.854 -1.900 ----- RESID 5 (E): 2.481 -0.349 ----- -1.489 -0.862 ----- RESID 6 (D): 6.979 0.069 ----- -1.351 -1.681 ----- RESID 7 (F): 14.489 0.089 ----- 3.031 -2.111 ----- RESID 8 (K): -2.155 -0.800 ----- -0.696 -4.851 ----- RESID 9 (T): 1.620 -0.500 ----- -2.680 -2.846 ----- RESID 10 (F): 3.531 -0.349 ----- -0.215 -2.530 ----- RESID 11 (L): 1.087 -0.953 ----- -3.772 -3.228 ----- RESID 12 (Q): 0.699 -0.363 ----- -2.547 -3.107 ----- RESID 13 (K): 3.087 -0.892 ----- -0.983 -4.358 ----- RESID 14 (F): -1.768 -0.546 ----- -1.020 -1.515 ----- RESID 15 (T): -5.822 -0.449 ----- -2.175 -2.228 ----- RESID 16 (S): -4.843 -0.694 ----- -2.796 -1.898 ----- RESID 17 (S): -0.476 -0.113 ----- -5.514 -2.190 ----- RESID 18 (A): 3.907 -0.152 ----- -3.199 -1.510 ----- RESID 19 (S): -2.510 -0.118 ----- -2.756 -3.291 ----- RESID 20 (F): 0.354 -0.528 ----- -0.561 -1.940 ----- RESID 21 (Q): 2.642 -0.297 ----- -1.631 -3.233 ----- RESID 22 (Y): -5.966 0.121 ----- -0.772 -2.048 ----- RESID 23 (S): 0.578 0.090 ----- -2.427 -2.561 ----- RESID 24 (R): 1.696 -0.001 ----- -4.293 -3.732 ----- RESID 25 (I): -3.135 -0.278 ----- -2.868 -2.192 ----- RESID 26 (K): -0.889 -0.154 ----- -5.417 -4.670 ----- RESID 27 (F): 1.503 -0.596 ----- 0.417 -1.605 ----- RESID 28 (P): ----- -0.048 ----- -3.582 -2.002 ----- RESID 29 (L): 2.026 -0.444 ----- -0.894 -6.465 ----- RESID 30 (K): -1.811 -0.303 ----- -0.743 -2.447 ----- RESID 31 (S): 0.418 -0.005 ----- -1.608 -4.372 ----- RESID 32 (P): ----- 0.135 ----- -2.910 -2.587 ----- RESID 33 (I): 0.593 0.052 ----- -2.702 0.263 ----- RESID 34 (A): -0.856 -0.125 ----- -2.193 -1.034 ----- RESID 35 (L): -1.134 0.194 ----- -2.023 -2.472 ----- RESID 36 (L): 3.613 -0.487 ----- -1.268 -2.524 ----- RESID 37 (K): -3.770 0.138 ----- -2.194 -1.866 ----- RESID 38 (D): 2.645 -0.200 ----- -1.130 -2.509 ----- RESID 39 (D): -3.644 -0.403 ----- -1.517 -3.317 ----- RESID 40 (G): -3.390 ----- ----- -3.501 ----- ----- RESID 41 (E): -7.390 -0.030 ----- 0.266 2.410 ----- RESID 42 (T): 3.383 -0.227 ----- -1.621 -3.654 ----- RESID 43 (E): -0.021 0.767 ----- -3.972 -1.145 ----- RESID 44 (Q): 3.344 -0.214 ----- -2.739 -3.693 ----- RESID 45 (T): -1.244 0.003 ----- -3.450 -2.797 ----- RESID 46 (F): -0.303 -0.136 ----- -3.246 -4.256 ----- RESID 47 (P): ----- -0.197 ----- -2.704 -2.035 ----- RESID 48 (F): 2.074 0.108 ----- -1.566 -3.385 ----- RESID 49 (T): -1.214 -0.403 ----- -2.817 -3.726 ----- RESID 50 (R): -1.371 -1.669 ----- -2.802 -1.371 ----- RESID 51 (E): 3.870 0.093 ----- -3.559 -5.304 ----- RESID 52 (K): -0.556 -0.195 ----- -1.983 -0.254 ----- RESID 53 (W): -4.865 -0.588 ----- -0.622 -2.637 ----- RESID 54 (A): 8.321 -0.149 ----- -3.303 -4.516 ----- RESID 55 (L): 0.207 -1.072 ----- -1.067 -4.085 ----- RESID 56 (L): 4.133 -0.058 ----- -1.729 -2.738 ----- RESID 57 (D): -1.452 -0.316 ----- -3.728 -3.910 ----- RESID 58 (E): -2.431 -0.444 ----- -3.249 -2.782 ----- RESID 59 (E): -1.175 -0.385 ----- -3.079 -3.059 ----- RESID 60 (T): 1.022 -0.339 ----- -2.325 -3.142 ----- RESID 61 (L): -0.938 -0.242 ----- -3.778 -3.099 ----- RESID 62 (K): -0.487 -0.227 ----- -2.297 -2.960 ----- RESID 63 (E): 2.021 -0.542 ----- -2.252 -1.888 ----- RESID 64 (G): -0.846 ----- ----- -1.919 ----- ----- RESID 65 (R): 1.230 -0.379 ----- -1.400 -3.151 ----- RESID 66 (T): 6.556 -0.086 ----- -1.966 -1.814 ----- RESID 67 (T): 2.273 0.070 ----- -2.443 -2.529 ----- RESID 68 (E): -0.577 -0.035 ----- -3.371 -2.459 ----- RESID 69 (E): 2.850 -0.210 ----- -1.529 -2.908 ----- RESID 70 (E): 1.645 -0.227 ----- -1.895 -3.246 ----- RESID 71 (G): -1.914 ----- ----- -2.086 ----- ----- RESID 72 (G): 1.704 ----- ----- -3.299 ----- ----- RESID 73 (T): 0.878 0.259 ----- -1.577 -1.752 ----- RESID 74 (Y): 3.449 -0.171 ----- -3.205 -1.687 ----- RESID 75 (I): 1.903 -0.001 ----- -2.833 -0.883 ----- RESID 76 (S): -1.576 -0.146 ----- -4.130 -2.474 ----- RESID 77 (H): -1.438 -0.022 ----- -3.178 -4.665 ----- RESID 78 (F): 2.531 0.061 ----- -0.376 -4.514 ----- RESID 79 (T): 4.246 -0.142 ----- -1.133 -4.677 ----- RESID 80 (V): -1.176 0.029 ----- -1.788 -0.297 ----- RESID 81 (N): 1.823 -0.066 ----- -3.840 -2.260 ----- RESID 82 (E): -1.438 0.045 ----- -1.167 -4.699 ----- RESID 83 (P): ----- -0.211 ----- -0.179 -2.992 ----- RESID 84 (A): -3.541 0.385 ----- -4.330 -2.845 ----- RESID 85 (H): 0.079 -0.124 ----- -1.984 -2.281 ----- RESID 86 (K): -0.703 0.289 ----- -3.276 -3.072 ----- RESID 87 (E): 1.351 0.244 ----- -1.848 -4.746 ----- RESID 88 (F): 5.396 -0.315 ----- -4.026 -1.931 ----- RESID 89 (E): -1.900 0.368 ----- -3.326 -0.669 ----- RESID 90 (A): -5.230 0.579 ----- -3.608 0.803 ----- RESID 91 (G): -4.149 ----- ----- -1.676 ----- ----- RESID 92 (Y): -0.675 0.002 ----- -2.889 -2.063 ----- RESID 93 (D): 1.004 -0.110 ----- -2.120 -2.143 ----- RESID 94 (E): 3.766 -0.077 ----- -2.311 -3.497 ----- RESID 95 (S): -3.410 0.456 ----- -5.077 -1.123 ----- RESID 96 (E): 1.747 0.020 ----- -2.801 -3.384 ----- RESID 97 (P): ----- -0.132 ----- -1.035 -3.077 ----- RESID 98 (S): 3.246 0.013 ----- -2.505 -2.566 ----- RESID 99 (L): 0.632 0.223 ----- -3.286 -1.968 ----- RESID 100 (R): 0.179 0.035 ----- -2.130 -2.855 ----- RESID 101 (V): 2.355 -0.201 ----- -1.175 -3.378 ----- RESID 102 (V): 5.758 -0.082 ----- -1.382 -3.824 ----- RESID 103 (F): -2.407 0.432 ----- -3.186 -2.299 ----- RESID 104 (E): 0.234 -0.223 ----- -1.410 -1.259 ----- RESID 105 (L): 4.006 -0.882 ----- -2.656 -4.024 ----- RESID 106 (T): 1.343 -0.306 ----- -2.651 -3.277 ----- RESID 107 (D): 1.971 -0.086 ----- -2.661 -2.984 ----- RESID 108 (G): 0.196 ----- ----- -1.433 ----- ----- RESID 109 (K): -0.532 -0.243 ----- -2.959 0.756 ----- RESID 110 (W): -5.670 -0.831 ----- -2.788 -5.512 ----- RESID 111 (Y): -1.475 -0.035 ----- -2.701 0.256 ----- RESID 112 (V): -2.885 -0.225 ----- -5.302 -2.434 ----- RESID 113 (T): -0.239 -0.078 ----- -3.368 -3.731 ----- RESID 114 (D): -1.472 0.246 ----- -2.446 -3.854 ----- RESID 115 (C): 2.518 0.109 ----- -2.430 -2.823 ----- RESID 116 (Y): 4.557 0.048 ----- -2.565 -2.846 ----- RESID 117 (N): 1.156 -0.279 ----- -2.471 -2.818 ----- RESID 118 (D): 3.482 -0.377 ----- -1.513 -1.400 ----- RESID 119 (W): 1.488 -0.027 ----- -0.407 -2.182 ----- RESID 120 (Y): -0.710 0.137 ----- ----- -2.619 ----- RESID 121 (N): -3.805 -0.128 ----- -0.500 -3.583 ----- RESID 122 (F): -2.646 0.450 ----- -3.964 -2.285 ----- RESID 123 (D): -2.421 0.009 ----- -3.984 -2.707 ----- RESID 124 (L): 6.074 -0.547 ----- 0.163 -3.242 ----- RESID 125 (P): ----- -0.014 ----- -2.337 -2.786 ----- RESID 126 (I): 3.854 0.014 ----- -1.586 -1.389 ----- RESID 127 (N): -0.219 0.088 ----- -3.275 -3.329 ----- RESID 128 (E): -0.349 0.192 ----- -3.166 -2.092 ----- RESID 129 (L): 2.961 -0.218 ----- -0.510 -3.322 ----- RESID 130 (E): 0.617 -0.139 ----- -1.305 -3.494 ----- RESID 131 (E): 0.197 -0.260 ----- -2.550 -3.376 ----- RESID 132 (T): 2.948 0.329 ----- -1.800 -3.364 ----- RESID 133 (I): 2.345 -0.254 ----- -1.945 -1.575 ----- RESID 134 (Q): -1.057 -0.178 ----- -2.093 -2.769 ----- RESID 135 (A): 1.954 -0.073 ----- -2.179 -3.188 ----- RESID 136 (V): 4.975 -0.453 ----- -1.196 -2.134 ----- RESID 137 (Q): 0.649 -0.024 ----- -2.794 -3.469 ----- RESID 138 (E): 0.195 0.083 ----- -2.943 -2.903 ----- RESID 139 (E): 3.546 0.121 ----- -2.038 -3.179 ----- RESID 140 (N): 0.638 0.053 ----- -4.091 -3.916 ----- RESID 141 (K): 1.097 -0.077 ----- -2.375 -2.346 ----- RESID 142 (A): -0.782 -0.013 ----- -2.420 -2.687 ----- RESID 143 (F): 0.371 -0.077 ----- -2.342 -3.502 ----- RESID 144 (E): -0.283 -0.263 ----- -2.571 -1.983 ----- RESID 145 (E): -4.292 -0.205 ----- -2.836 -2.575 ----- RESID 146 (L): -0.988 -0.354 ----- -2.298 -1.748 ----- RESID 147 (H): -1.999 0.165 ----- -4.321 -5.207 ----- DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 140 Average Difference: -0.445 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 140 Average Difference: 0.147 +/- 0.322 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: 2.624 ppm Count: 145 Average Difference: 2.321 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 2.964 ppm Count: 140 Average Difference: 2.678 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 124.313 -0.639 RESID 2 (A): HA 4.262 4.262 4.536 -0.274 RESID 2 (A): CA 49.905 49.905 52.607 -2.702 RESID 2 (A): CB 16.707 16.707 20.029 -3.322 RESID 3 (E): N 120.007 120.007 125.350 -5.343 RESID 3 (E): HA 4.182 4.182 4.508 -0.326 RESID 3 (E): CA 53.993 53.993 55.663 -1.670 RESID 3 (E): CB 27.379 27.379 29.409 -2.030 RESID 4 (E): N 121.709 121.709 121.464 0.245 RESID 4 (E): HA 4.288 4.288 4.331 -0.043 RESID 4 (E): CA 53.126 53.126 55.862 -2.736 RESID 4 (E): CB 28.453 28.453 30.349 -1.895 RESID 5 (E): N 124.201 124.201 120.053 4.148 RESID 5 (E): HA 4.069 4.069 4.336 -0.267 RESID 5 (E): CA 54.491 54.491 56.579 -2.088 RESID 5 (E): CB 30.450 30.450 30.626 -0.176 RESID 6 (D): N 127.838 127.838 118.378 9.460 RESID 6 (D): HA 4.667 4.667 4.361 0.306 RESID 6 (D): CA 51.768 51.768 52.251 -0.482 RESID 6 (D): CB 40.407 40.407 41.745 -1.338 RESID 7 (F): N 129.423 129.423 118.384 11.039 RESID 7 (F): HA 3.372 3.372 4.712 -1.340 RESID 7 (F): CA 60.165 60.165 58.360 1.805 RESID 7 (F): CB 36.506 36.506 39.314 -2.808 RESID 8 (K): N 117.736 117.736 120.483 -2.747 RESID 8 (K): HA 3.485 3.485 4.198 -0.713 RESID 8 (K): CA 57.322 57.322 57.957 -0.635 RESID 8 (K): CB 28.874 28.874 34.082 -5.208 RESID 9 (T): N 117.018 117.018 117.075 -0.057 RESID 9 (T): HA 3.747 3.747 3.990 -0.243 RESID 9 (T): CA 63.682 63.682 67.082 -3.401 RESID 9 (T): CB 65.715 65.715 68.892 -3.177 RESID 10 (F): N 123.333 123.333 119.791 3.542 RESID 10 (F): HA 4.082 4.082 4.376 -0.294 RESID 10 (F): CA 57.766 57.766 61.141 -3.375 RESID 10 (F): CB 34.910 34.910 38.165 -3.255 RESID 11 (L): N 121.781 121.781 120.127 1.654 RESID 11 (L): HA 2.811 2.811 3.409 -0.598 RESID 11 (L): CA 54.264 54.264 57.602 -3.338 RESID 11 (L): CB 38.576 38.576 40.576 -2.000 RESID 12 (Q): N 117.748 117.748 117.283 0.465 RESID 12 (Q): HA 3.703 3.703 3.969 -0.266 RESID 12 (Q): CA 55.871 55.871 58.834 -2.963 RESID 12 (Q): CB 25.433 25.433 28.508 -3.075 RESID 13 (K): N 120.826 120.826 119.202 1.624 RESID 13 (K): HA 3.479 3.479 3.961 -0.482 RESID 13 (K): CA 56.725 56.725 58.896 -2.171 RESID 13 (K): CB 29.277 29.277 32.011 -2.734 RESID 14 (F): N 120.031 120.031 121.106 -1.075 RESID 14 (F): HA 3.951 3.951 4.644 -0.693 RESID 14 (F): CA 59.834 59.834 61.245 -1.411 RESID 14 (F): CB 38.029 38.029 39.333 -1.304 RESID 15 (T): N 102.008 102.008 109.965 -7.957 RESID 15 (T): HA 4.125 4.125 4.516 -0.391 RESID 15 (T): CA 59.674 59.674 64.540 -4.866 RESID 15 (T): CB 67.186 67.186 68.691 -1.505 RESID 16 (S): N 111.888 111.888 116.479 -4.591 RESID 16 (S): HA 4.149 4.149 4.845 -0.696 RESID 16 (S): CA 55.591 55.591 57.953 -2.362 RESID 16 (S): CB 62.059 62.059 63.659 -1.600 RESID 17 (S): N 115.534 115.534 114.829 0.705 RESID 17 (S): HA 4.593 4.593 4.805 -0.212 RESID 17 (S): CA 53.397 53.397 57.543 -4.146 RESID 17 (S): CB 61.210 61.210 64.358 -3.148 RESID 18 (A): N 133.743 133.743 133.280 0.463 RESID 18 (A): HA 3.910 3.910 4.194 -0.284 RESID 18 (A): CA 52.774 52.774 55.896 -3.122 RESID 18 (A): CB 17.629 17.629 19.140 -1.511 RESID 19 (S): N 111.663 111.663 114.733 -3.070 RESID 19 (S): HA 4.226 4.226 4.493 -0.267 RESID 19 (S): CA 58.790 58.790 62.490 -3.700 RESID 19 (S): CB 59.603 59.603 63.336 -3.733 RESID 20 (F): N 124.209 124.209 122.878 1.331 RESID 20 (F): HA 4.178 4.178 4.315 -0.137 RESID 20 (F): CA 58.727 58.727 60.716 -1.989 RESID 20 (F): CB 36.641 36.641 39.429 -2.788 RESID 21 (Q): N 122.127 122.127 118.962 3.165 RESID 21 (Q): HA 3.329 3.329 3.858 -0.529 RESID 21 (Q): CA 57.559 57.559 59.430 -1.871 RESID 21 (Q): CB 24.851 24.851 28.555 -3.704 RESID 22 (Y): N 113.029 113.029 118.552 -5.523 RESID 22 (Y): HA 4.001 4.001 4.072 -0.071 RESID 22 (Y): CA 59.862 59.862 60.913 -1.051 RESID 22 (Y): CB 36.171 36.171 38.309 -2.138 RESID 23 (S): N 113.015 113.015 112.078 0.937 RESID 23 (S): HA 4.448 4.448 4.322 0.126 RESID 23 (S): CA 57.971 57.971 60.125 -2.154 RESID 23 (S): CB 60.566 60.566 62.950 -2.384 RESID 24 (R): N 121.083 121.083 118.352 2.731 RESID 24 (R): HA 4.618 4.618 4.181 0.437 RESID 24 (R): CA 50.270 50.270 54.547 -4.277 RESID 24 (R): CB 27.106 27.106 31.197 -4.091 RESID 25 (I): N 118.505 118.505 120.628 -2.123 RESID 25 (I): HA 4.285 4.285 4.645 -0.360 RESID 25 (I): CA 57.702 57.702 60.451 -2.749 RESID 25 (I): CB 37.212 37.212 40.434 -3.223 RESID 26 (K): N 128.193 128.193 128.569 -0.376 RESID 26 (K): HA 4.215 4.215 3.986 0.229 RESID 26 (K): CA 51.924 51.924 56.467 -4.543 RESID 26 (K): CB 28.959 28.959 33.268 -4.309 RESID 27 (F): N 120.181 120.181 119.270 0.911 RESID 27 (F): HA 4.418 4.418 5.036 -0.618 RESID 27 (F): CA 54.199 54.199 53.853 0.346 RESID 27 (F): CB 37.893 37.893 39.170 -1.277 RESID 28 (P): HA 4.837 4.837 4.902 -0.065 RESID 28 (P): CA 59.214 59.214 62.790 -3.576 RESID 28 (P): CB 31.351 31.351 33.117 -1.766 RESID 29 (L): N 119.900 119.900 119.510 0.390 RESID 29 (L): HA 4.161 4.161 4.594 -0.433 RESID 29 (L): CA 52.321 52.321 53.775 -1.454 RESID 29 (L): CB 38.895 38.895 43.739 -4.844 RESID 30 (K): N 118.355 118.355 120.222 -1.867 RESID 30 (K): HA 3.898 3.898 4.162 -0.264 RESID 30 (K): CA 57.617 57.617 58.331 -0.714 RESID 30 (K): CB 30.548 30.548 32.833 -2.285 RESID 31 (S): N 115.800 115.800 116.210 -0.410 RESID 31 (S): HA 4.955 4.955 4.861 0.094 RESID 31 (S): CA 53.576 53.576 55.356 -1.780 RESID 31 (S): CB 58.994 58.994 63.455 -4.461 RESID 32 (P): HA 4.838 4.838 4.534 0.304 RESID 32 (P): CA 59.702 59.702 63.086 -3.384 RESID 32 (P): CB 30.240 30.240 32.670 -2.430 RESID 33 (I): N 121.187 121.187 121.396 -0.209 RESID 33 (I): HA 4.159 4.159 4.300 -0.141 RESID 33 (I): CA 59.546 59.546 60.766 -1.220 RESID 33 (I): CB 37.204 37.204 37.637 -0.433 RESID 34 (A): N 131.192 131.192 131.243 -0.051 RESID 34 (A): HA 5.175 5.175 5.106 0.069 RESID 34 (A): CA 48.478 48.478 50.598 -2.120 RESID 34 (A): CB 18.696 18.696 20.428 -1.732 RESID 35 (L): N 121.586 121.586 120.657 0.929 RESID 35 (L): HA 4.931 4.931 3.941 0.990 RESID 35 (L): CA 50.371 50.371 52.799 -2.428 RESID 35 (L): CB 43.103 43.103 45.467 -2.364 RESID 36 (L): N 121.259 121.259 119.118 2.141 RESID 36 (L): HA 4.667 4.667 5.102 -0.435 RESID 36 (L): CA 51.624 51.624 53.415 -1.791 RESID 36 (L): CB 41.877 41.877 42.901 -1.024 RESID 37 (K): N 119.341 119.341 123.903 -4.562 RESID 37 (K): HA 4.308 4.308 4.124 0.184 RESID 37 (K): CA 54.143 54.143 56.442 -2.299 RESID 37 (K): CB 31.174 31.174 32.873 -1.699 RESID 38 (D): N 119.720 119.720 118.350 1.370 RESID 38 (D): HA 4.298 4.298 4.500 -0.202 RESID 38 (D): CA 53.519 53.519 54.996 -1.477 RESID 38 (D): CB 37.584 37.584 39.096 -1.512 RESID 39 (D): N 116.408 116.408 118.990 -2.582 RESID 39 (D): HA 4.361 4.361 4.761 -0.400 RESID 39 (D): CA 51.506 51.506 52.918 -1.412 RESID 39 (D): CB 37.297 37.297 41.322 -4.025 RESID 40 (G): N 108.598 108.598 109.475 -0.877 RESID 40 (G): CA 43.584 43.584 45.501 -1.917 RESID 41 (E): N 117.861 117.861 127.038 -9.177 RESID 41 (E): HA 4.450 4.450 4.349 0.101 RESID 41 (E): CA 54.511 54.511 56.008 -1.497 RESID 41 (E): CB 30.945 30.945 28.587 2.358 RESID 42 (T): N 119.928 119.928 115.556 4.372 RESID 42 (T): HA 4.194 4.194 4.673 -0.479 RESID 42 (T): CA 60.176 60.176 60.695 -0.519 RESID 42 (T): CB 66.163 66.163 70.301 -4.138 RESID 43 (E): N 125.102 125.102 127.118 -2.016 RESID 43 (E): HA 4.893 4.893 4.157 0.736 RESID 43 (E): CA 53.090 53.090 57.044 -3.954 RESID 43 (E): CB 29.061 29.061 30.610 -1.549 RESID 44 (Q): N 124.959 124.959 120.105 4.854 RESID 44 (Q): HA 4.462 4.462 4.597 -0.135 RESID 44 (Q): CA 52.126 52.126 54.991 -2.865 RESID 44 (Q): CB 29.176 29.176 32.741 -3.565 RESID 45 (T): N 113.767 113.767 115.052 -1.285 RESID 45 (T): HA 5.634 5.634 5.211 0.423 RESID 45 (T): CA 56.385 56.385 60.842 -4.457 RESID 45 (T): CB 68.822 68.822 70.959 -2.137 RESID 46 (F): N 120.057 120.057 123.582 -3.525 RESID 46 (F): HA 4.805 4.805 4.979 -0.174 RESID 46 (F): CA 51.951 51.951 54.556 -2.605 RESID 46 (F): CB 38.493 38.493 42.160 -3.667 RESID 47 (P): HA 4.373 4.373 4.543 -0.170 RESID 47 (P): CA 60.066 60.066 62.700 -2.634 RESID 47 (P): CB 29.969 29.969 32.090 -2.121 RESID 48 (F): N 129.118 129.118 126.451 2.667 RESID 48 (F): HA 4.716 4.716 4.580 0.136 RESID 48 (F): CA 53.642 53.642 55.768 -2.126 RESID 48 (F): CB 34.495 34.495 39.129 -4.634 RESID 49 (T): N 113.109 113.109 118.437 -5.328 RESID 49 (T): HA 4.297 4.297 4.912 -0.615 RESID 49 (T): CA 58.197 58.197 60.176 -1.979 RESID 49 (T): CB 66.854 66.854 71.237 -4.383 RESID 50 (R): N 119.044 119.044 119.378 -0.334 RESID 50 (R): HA 2.456 2.456 4.252 -1.796 RESID 50 (R): CA 56.521 56.521 58.999 -2.478 RESID 50 (R): CB 28.315 28.315 29.842 -1.527 RESID 51 (E): N 120.630 120.630 118.782 1.848 RESID 51 (E): HA 4.196 4.196 4.156 0.040 RESID 51 (E): CA 54.701 54.701 57.422 -2.721 RESID 51 (E): CB 24.324 24.324 28.532 -4.208 RESID 52 (K): N 115.141 115.141 114.648 0.493 RESID 52 (K): HA 4.292 4.292 4.527 -0.235 RESID 52 (K): CA 53.187 53.187 55.909 -2.722 RESID 52 (K): CB 31.194 31.194 32.769 -1.575 RESID 53 (W): N 117.588 117.588 123.915 -6.327 RESID 53 (W): HA 4.282 4.282 5.022 -0.740 RESID 53 (W): CA 56.561 56.561 58.141 -1.580 RESID 53 (W): CB 28.574 28.574 31.297 -2.724 RESID 54 (A): N 131.231 131.231 124.089 7.142 RESID 54 (A): HA 4.222 4.222 4.274 -0.052 RESID 54 (A): CA 47.138 47.138 50.907 -3.769 RESID 54 (A): CB 16.566 16.566 21.355 -4.789 RESID 55 (L): N 122.229 122.229 121.288 0.941 RESID 55 (L): HA 3.636 3.636 4.472 -0.836 RESID 55 (L): CA 52.591 52.591 52.958 -0.367 RESID 55 (L): CB 38.885 38.885 39.649 -0.764 RESID 56 (L): N 124.239 124.239 125.814 -1.575 RESID 56 (L): HA 4.376 4.376 4.259 0.117 RESID 56 (L): CA 51.116 51.116 54.315 -3.199 RESID 56 (L): CB 42.152 42.152 42.831 -0.679 RESID 57 (D): N 118.843 118.843 121.134 -2.291 RESID 57 (D): HA 4.780 4.780 4.974 -0.194 RESID 57 (D): CA 48.825 48.825 53.840 -5.015 RESID 57 (D): CB 40.656 40.656 42.403 -1.747 RESID 58 (E): N 118.066 118.066 120.565 -2.499 RESID 58 (E): HA 3.732 3.732 4.022 -0.290 RESID 58 (E): CA 56.148 56.148 59.992 -3.844 RESID 58 (E): CB 27.179 27.179 29.689 -2.510 RESID 59 (E): N 116.745 116.745 117.313 -0.568 RESID 59 (E): HA 3.867 3.867 4.242 -0.375 RESID 59 (E): CA 55.484 55.484 58.503 -3.019 RESID 59 (E): CB 26.612 26.612 29.407 -2.795 RESID 60 (T): N 116.240 116.240 115.666 0.574 RESID 60 (T): HA 3.840 3.840 4.182 -0.342 RESID 60 (T): CA 63.401 63.401 65.732 -2.331 RESID 60 (T): CB 65.583 65.583 68.881 -3.298 RESID 61 (L): N 119.699 119.699 121.710 -2.011 RESID 61 (L): HA 3.711 3.711 4.254 -0.543 RESID 61 (L): CA 50.367 50.367 54.339 -3.972 RESID 61 (L): CB 37.650 37.650 40.683 -3.033 RESID 62 (K): N 119.750 119.750 120.175 -0.425 RESID 62 (K): HA 4.357 4.357 4.670 -0.313 RESID 62 (K): CA 52.658 52.658 54.635 -1.977 RESID 62 (K): CB 32.102 32.102 36.046 -3.944 RESID 63 (E): N 123.316 123.316 121.979 1.337 RESID 63 (E): HA 4.298 4.298 4.933 -0.635 RESID 63 (E): CA 53.975 53.975 56.037 -2.062 RESID 63 (E): CB 28.396 28.396 30.555 -2.159 RESID 64 (G): N 111.768 111.768 112.265 -0.497 RESID 64 (G): CA 43.464 43.464 45.472 -2.009 RESID 65 (R): N 119.868 119.868 118.993 0.875 RESID 65 (R): HA 5.097 5.097 5.200 -0.103 RESID 65 (R): CA 52.906 52.906 54.729 -1.823 RESID 65 (R): CB 30.411 30.411 33.322 -2.911 RESID 66 (T): N 119.750 119.750 119.567 0.183 RESID 66 (T): HA 4.633 4.633 4.504 0.129 RESID 66 (T): CA 58.475 58.475 61.676 -3.201 RESID 66 (T): CB 68.567 68.567 69.645 -1.078 RESID 67 (T): N 120.448 120.448 117.778 2.670 RESID 67 (T): HA 4.693 4.693 4.846 -0.153 RESID 67 (T): CA 59.214 59.214 61.278 -2.064 RESID 67 (T): CB 67.414 67.414 69.799 -2.385 RESID 68 (E): N 125.400 125.400 125.473 -0.073 RESID 68 (E): HA 4.387 4.387 4.321 0.066 RESID 68 (E): CA 52.859 52.859 56.069 -3.210 RESID 68 (E): CB 28.036 28.036 30.490 -2.454 RESID 69 (E): N 123.427 123.427 120.180 3.247 RESID 69 (E): HA 4.000 4.000 4.346 -0.346 RESID 69 (E): CA 56.050 56.050 57.055 -1.005 RESID 69 (E): CB 27.102 27.102 30.103 -3.001 RESID 70 (E): N 117.356 117.356 117.940 -0.584 RESID 70 (E): HA 4.162 4.162 4.460 -0.298 RESID 70 (E): CA 54.531 54.531 56.047 -1.516 RESID 70 (E): CB 26.435 26.435 30.012 -3.577 RESID 71 (G): N 107.407 107.407 108.946 -1.539 RESID 71 (G): CA 42.704 42.704 44.817 -2.113 RESID 72 (G): N 109.557 109.557 110.638 -1.081 RESID 72 (G): CA 42.340 42.340 45.785 -3.446 RESID 73 (T): N 118.184 118.184 117.380 0.804 RESID 73 (T): HA 4.857 4.857 4.811 0.046 RESID 73 (T): CA 59.730 59.730 62.506 -2.776 RESID 73 (T): CB 67.574 67.574 70.433 -2.859 RESID 74 (Y): N 131.149 131.149 128.770 2.379 RESID 74 (Y): HA 4.168 4.168 4.054 0.114 RESID 74 (Y): CA 55.312 55.312 55.989 -0.677 RESID 74 (Y): CB 37.758 37.758 38.315 -0.556 RESID 75 (I): N 129.048 129.048 129.629 -0.581 RESID 75 (I): HA 4.448 4.448 4.178 0.270 RESID 75 (I): CA 57.779 57.779 60.706 -2.927 RESID 75 (I): CB 38.479 38.479 40.075 -1.595 RESID 76 (S): N 121.904 121.904 121.225 0.679 RESID 76 (S): HA 5.030 5.030 5.085 -0.055 RESID 76 (S): CA 53.413 53.413 57.345 -3.932 RESID 76 (S): CB 61.927 61.927 64.485 -2.558 RESID 77 (H): N 118.440 118.440 119.501 -1.061 RESID 77 (H): HA 5.014 5.014 4.543 0.471 RESID 77 (H): CA 50.688 50.688 53.809 -3.120 RESID 77 (H): CB 27.929 27.929 32.496 -4.567 RESID 78 (F): N 120.652 120.652 117.617 3.035 RESID 78 (F): HA 5.173 5.173 5.317 -0.144 RESID 78 (F): CA 56.232 56.232 56.069 0.163 RESID 78 (F): CB 35.559 35.559 40.924 -5.365 RESID 79 (T): N 117.865 117.865 113.011 4.854 RESID 79 (T): HA 3.776 3.776 4.083 -0.307 RESID 79 (T): CA 59.561 59.561 61.548 -1.987 RESID 79 (T): CB 64.685 64.685 69.376 -4.691 RESID 80 (V): N 121.160 121.160 122.697 -1.537 RESID 80 (V): HA 4.068 4.068 4.212 -0.144 RESID 80 (V): CA 59.899 59.899 61.806 -1.907 RESID 80 (V): CB 32.895 32.895 34.316 -1.421 RESID 81 (N): N 128.181 128.181 125.889 2.292 RESID 81 (N): HA 4.875 4.875 4.960 -0.085 RESID 81 (N): CA 49.074 49.074 53.127 -4.053 RESID 81 (N): CB 36.209 36.209 39.693 -3.484 RESID 82 (E): N 121.769 121.769 124.790 -3.021 RESID 82 (E): HA 4.781 4.781 4.923 -0.142 RESID 82 (E): CA 51.861 51.861 53.526 -1.665 RESID 82 (E): CB 27.038 27.038 32.007 -4.969 RESID 83 (P): HA 4.209 4.209 4.258 -0.049 RESID 83 (P): CA 63.451 63.451 65.450 -1.999 RESID 83 (P): CB 29.466 29.466 32.271 -2.805 RESID 84 (A): N 113.294 113.294 115.502 -2.208 RESID 84 (A): HA 4.676 4.676 4.103 0.573 RESID 84 (A): CA 47.925 47.925 52.494 -4.569 RESID 84 (A): CB 17.610 17.610 19.213 -1.603 RESID 85 (H): N 119.622 119.622 118.562 1.060 RESID 85 (H): HA 5.579 5.579 5.523 0.056 RESID 85 (H): CA 52.829 52.829 55.682 -2.853 RESID 85 (H): CB 28.755 28.755 31.254 -2.499 RESID 86 (K): N 124.978 124.978 125.486 -0.508 RESID 86 (K): HA 5.010 5.010 4.834 0.176 RESID 86 (K): CA 51.323 51.323 55.151 -3.828 RESID 86 (K): CB 34.290 34.290 37.311 -3.021 RESID 87 (E): N 119.737 119.737 118.199 1.538 RESID 87 (E): HA 5.601 5.601 5.516 0.085 RESID 87 (E): CA 52.704 52.704 55.167 -2.463 RESID 87 (E): CB 29.281 29.281 33.802 -4.521 RESID 88 (F): N 125.272 125.272 121.035 4.237 RESID 88 (F): HA 4.715 4.715 5.382 -0.667 RESID 88 (F): CA 53.663 53.663 57.048 -3.385 RESID 88 (F): CB 41.463 41.463 43.815 -2.352 RESID 89 (E): N 125.171 125.171 125.109 0.062 RESID 89 (E): HA 5.310 5.310 5.482 -0.172 RESID 89 (E): CA 51.795 51.795 54.780 -2.985 RESID 89 (E): CB 32.550 32.550 34.870 -2.320 RESID 90 (A): N 123.704 123.704 125.415 -1.711 RESID 90 (A): HA 5.367 5.367 5.347 0.020 RESID 90 (A): CA 46.881 46.881 50.088 -3.207 RESID 90 (A): CB 21.262 21.262 22.452 -1.190 RESID 91 (G): N 106.808 106.808 109.028 -2.220 RESID 91 (G): CA 43.188 43.188 45.702 -2.514 RESID 92 (Y): N 118.939 118.939 121.161 -2.222 RESID 92 (Y): HA 4.733 4.733 5.075 -0.342 RESID 92 (Y): CA 54.409 54.409 59.228 -4.819 RESID 92 (Y): CB 36.373 36.373 39.061 -2.688 RESID 93 (D): N 121.558 121.558 122.919 -1.361 RESID 93 (D): HA 4.314 4.314 4.444 -0.130 RESID 93 (D): CA 52.738 52.738 56.336 -3.598 RESID 93 (D): CB 39.069 39.069 41.607 -2.538 RESID 94 (E): N 119.338 119.338 118.582 0.756 RESID 94 (E): HA 3.931 3.931 4.066 -0.135 RESID 94 (E): CA 55.269 55.269 57.925 -2.656 RESID 94 (E): CB 25.439 25.439 29.339 -3.900 RESID 95 (S): N 113.672 113.672 113.723 -0.051 RESID 95 (S): HA 4.725 4.725 4.772 -0.047 RESID 95 (S): CA 54.583 54.583 57.455 -2.872 RESID 95 (S): CB 62.698 62.698 65.364 -2.666 RESID 96 (E): N 122.863 122.863 121.945 0.918 RESID 96 (E): HA 4.432 4.432 4.566 -0.134 RESID 96 (E): CA 52.332 52.332 54.677 -2.345 RESID 96 (E): CB 26.104 26.104 28.976 -2.872 RESID 97 (P): HA 4.389 4.389 4.679 -0.290 RESID 97 (P): CA 61.454 61.454 62.748 -1.294 RESID 97 (P): CB 29.668 29.668 32.844 -3.176 RESID 98 (S): N 118.366 118.366 112.668 5.698 RESID 98 (S): HA 4.615 4.615 4.889 -0.274 RESID 98 (S): CA 57.502 57.502 58.716 -1.214 RESID 98 (S): CB 61.792 61.792 65.850 -4.058 RESID 99 (L): N 121.485 121.485 122.652 -1.167 RESID 99 (L): HA 5.180 5.180 5.246 -0.066 RESID 99 (L): CA 51.593 51.593 55.142 -3.549 RESID 99 (L): CB 43.908 43.908 45.121 -1.213 RESID 100 (R): N 125.811 125.811 126.884 -1.073 RESID 100 (R): HA 5.758 5.758 5.500 0.258 RESID 100 (R): CA 52.224 52.224 55.361 -3.137 RESID 100 (R): CB 31.740 31.740 34.451 -2.711 RESID 101 (V): N 124.952 124.952 126.558 -1.606 RESID 101 (V): HA 4.517 4.517 4.723 -0.206 RESID 101 (V): CA 59.407 59.407 61.593 -2.186 RESID 101 (V): CB 33.087 33.087 34.291 -1.204 RESID 102 (V): N 126.668 126.668 127.278 -0.610 RESID 102 (V): HA 4.526 4.526 4.168 0.358 RESID 102 (V): CA 59.611 59.611 63.011 -3.400 RESID 102 (V): CB 30.749 30.749 32.835 -2.086 RESID 103 (F): N 124.322 124.322 125.139 -0.817 RESID 103 (F): HA 5.837 5.837 5.198 0.639 RESID 103 (F): CA 52.830 52.830 56.281 -3.451 RESID 103 (F): CB 40.252 40.252 42.773 -2.521 RESID 104 (E): N 120.891 120.891 122.640 -1.749 RESID 104 (E): HA 5.198 5.198 5.064 0.135 RESID 104 (E): CA 52.919 52.919 55.244 -2.325 RESID 104 (E): CB 32.665 32.665 33.344 -0.680 RESID 105 (L): N 127.838 127.838 129.391 -1.553 RESID 105 (L): HA 3.930 3.930 3.881 0.049 RESID 105 (L): CA 50.966 50.966 54.014 -3.048 RESID 105 (L): CB 39.839 39.839 40.895 -1.056 RESID 106 (T): N 123.343 123.343 123.568 -0.225 RESID 106 (T): HA 4.314 4.314 4.333 -0.019 RESID 106 (T): CA 59.122 59.122 63.017 -3.895 RESID 106 (T): CB 68.330 68.330 69.283 -0.953 RESID 107 (D): N 128.035 128.035 127.479 0.556 RESID 107 (D): HA 4.167 4.167 4.236 -0.069 RESID 107 (D): CA 52.595 52.595 54.900 -2.305 RESID 107 (D): CB 37.152 37.152 40.418 -3.266 RESID 108 (G): N 101.908 101.908 101.851 0.057 RESID 108 (G): CA 43.613 43.613 45.126 -1.513 RESID 109 (K): N 120.810 120.810 121.395 -0.585 RESID 109 (K): HA 4.453 4.453 4.674 -0.221 RESID 109 (K): CA 51.965 51.965 53.544 -1.579 RESID 109 (K): CB 34.435 34.435 33.299 1.136 RESID 110 (W): N 120.865 120.865 125.706 -4.841 RESID 110 (W): HA 4.270 4.270 4.555 -0.285 RESID 110 (W): CA 54.864 54.864 58.075 -3.211 RESID 110 (W): CB 25.142 25.142 29.511 -4.369 RESID 111 (Y): N 114.452 114.452 119.667 -5.215 RESID 111 (Y): HA 5.183 5.183 4.780 0.403 RESID 111 (Y): CA 53.665 53.665 57.044 -3.379 RESID 111 (Y): CB 40.644 40.644 42.047 -1.403 RESID 112 (V): N 120.454 120.454 121.871 -1.417 RESID 112 (V): HA 4.283 4.283 4.409 -0.126 RESID 112 (V): CA 57.745 57.745 62.989 -5.244 RESID 112 (V): CB 30.303 30.303 31.901 -1.598 RESID 113 (T): N 114.151 114.151 114.846 -0.695 RESID 113 (T): HA 4.544 4.544 4.522 0.022 RESID 113 (T): CA 57.806 57.806 61.569 -3.763 RESID 113 (T): CB 66.437 66.437 70.723 -4.286 RESID 114 (D): N 119.295 119.295 119.398 -0.103 RESID 114 (D): HA 5.159 5.159 4.844 0.315 RESID 114 (D): CA 51.066 51.066 54.287 -3.221 RESID 114 (D): CB 41.002 41.002 44.743 -3.741 RESID 115 (C): N 121.495 121.495 123.009 -1.514 RESID 115 (C): HA 5.385 5.385 5.591 -0.206 RESID 115 (C): CA 54.221 54.221 57.502 -3.281 RESID 115 (C): CB 28.511 28.511 30.804 -2.293 RESID 116 (Y): N 127.613 127.613 128.946 -1.333 RESID 116 (Y): HA 4.899 4.899 5.061 -0.162 RESID 116 (Y): CA 55.090 55.090 58.199 -3.109 RESID 116 (Y): CB 39.100 39.100 40.495 -1.395 RESID 117 (N): N 126.273 126.273 123.954 2.319 RESID 117 (N): HA 4.670 4.670 5.332 -0.662 RESID 117 (N): CA 49.626 49.626 51.578 -1.952 RESID 117 (N): CB 39.486 39.486 41.753 -2.267 RESID 118 (D): N 124.842 124.842 122.975 1.867 RESID 118 (D): HA 4.060 4.060 4.124 -0.064 RESID 118 (D): CA 53.561 53.561 56.796 -3.235 RESID 118 (D): CB 38.607 38.607 40.130 -1.523 RESID 119 (W): N 121.403 121.403 116.619 4.784 RESID 119 (W): HA 4.004 4.004 4.037 -0.033 RESID 119 (W): CA 58.514 58.514 58.826 -0.312 RESID 119 (W): CB 27.109 27.109 28.885 -1.776 RESID 120 (Y): N 115.842 115.842 114.110 1.732 RESID 120 (Y): HA 4.808 4.808 4.615 0.193 RESID 120 (Y): CB 34.971 34.971 37.335 -2.364 RESID 121 (N): N 115.229 115.229 118.849 -3.620 RESID 121 (N): HA 4.825 4.825 4.620 0.205 RESID 121 (N): CA 50.580 50.580 52.775 -2.195 RESID 121 (N): CB 37.735 37.735 39.293 -1.558 RESID 122 (F): N 116.514 116.514 118.751 -2.237 RESID 122 (F): HA 4.692 4.692 4.414 0.278 RESID 122 (F): CA 56.903 56.903 60.042 -3.139 RESID 122 (F): CB 37.008 37.008 39.369 -2.361 RESID 123 (D): N 116.397 116.397 120.135 -3.738 RESID 123 (D): HA 4.629 4.629 4.683 -0.054 RESID 123 (D): CA 51.135 51.135 54.173 -3.038 RESID 123 (D): CB 38.284 38.284 40.439 -2.155 RESID 124 (L): N 127.948 127.948 122.368 5.580 RESID 124 (L): HA 4.380 4.380 4.830 -0.450 RESID 124 (L): CA 50.866 50.866 50.801 0.065 RESID 124 (L): CB 40.630 40.630 42.662 -2.032 RESID 125 (P): HA 4.526 4.526 4.708 -0.182 RESID 125 (P): CA 59.738 59.738 61.906 -2.168 RESID 125 (P): CB 29.914 29.914 32.602 -2.688 RESID 126 (I): N 124.581 124.581 123.010 1.571 RESID 126 (I): HA 3.522 3.522 3.510 0.012 RESID 126 (I): CA 62.994 62.994 64.193 -1.199 RESID 126 (I): CB 35.641 35.641 37.139 -1.498 RESID 127 (N): N 115.351 115.351 115.100 0.251 RESID 127 (N): HA 4.510 4.510 4.474 0.036 RESID 127 (N): CA 52.066 52.066 55.118 -3.053 RESID 127 (N): CB 34.765 34.765 38.410 -3.645 RESID 128 (E): N 117.871 117.871 117.146 0.725 RESID 128 (E): HA 4.580 4.580 4.430 0.150 RESID 128 (E): CA 53.200 53.200 55.894 -2.694 RESID 128 (E): CB 27.574 27.574 30.486 -2.912 RESID 129 (L): N 125.598 125.598 123.477 2.121 RESID 129 (L): HA 3.929 3.929 3.988 -0.059 RESID 129 (L): CA 56.888 56.888 58.081 -1.193 RESID 129 (L): CB 38.579 38.579 41.866 -3.287 RESID 130 (E): N 118.323 118.323 117.180 1.143 RESID 130 (E): HA 3.805 3.805 3.982 -0.177 RESID 130 (E): CA 57.956 57.956 59.125 -1.169 RESID 130 (E): CB 25.754 25.754 29.337 -3.583 RESID 131 (E): N 119.505 119.505 117.465 2.040 RESID 131 (E): HA 4.003 4.003 4.516 -0.513 RESID 131 (E): CA 56.386 56.386 57.509 -1.123 RESID 131 (E): CB 26.260 26.260 30.149 -3.889 RESID 132 (T): N 120.951 120.951 118.710 2.241 RESID 132 (T): HA 4.446 4.446 4.119 0.327 RESID 132 (T): CA 65.573 65.573 67.630 -2.058 RESID 132 (T): CB 65.206 65.206 68.590 -3.384 RESID 133 (I): N 122.408 122.408 120.470 1.938 RESID 133 (I): HA 3.497 3.497 3.798 -0.301 RESID 133 (I): CA 62.995 62.995 64.950 -1.955 RESID 133 (I): CB 35.865 35.865 37.611 -1.746 RESID 134 (Q): N 117.338 117.338 118.648 -1.310 RESID 134 (Q): HA 3.833 3.833 3.992 -0.159 RESID 134 (Q): CA 56.392 56.392 59.133 -2.741 RESID 134 (Q): CB 25.301 25.301 28.257 -2.956 RESID 135 (A): N 124.525 124.525 122.766 1.759 RESID 135 (A): HA 4.047 4.047 3.968 0.079 RESID 135 (A): CA 52.691 52.691 55.046 -2.355 RESID 135 (A): CB 15.340 15.340 18.299 -2.958 RESID 136 (V): N 122.904 122.904 118.515 4.389 RESID 136 (V): HA 2.608 2.608 2.690 -0.082 RESID 136 (V): CA 63.846 63.846 66.486 -2.640 RESID 136 (V): CB 28.638 28.638 30.775 -2.137 RESID 137 (Q): N 118.061 118.061 117.583 0.478 RESID 137 (Q): HA 3.927 3.927 4.210 -0.283 RESID 137 (Q): CA 55.968 55.968 58.642 -2.674 RESID 137 (Q): CB 24.495 24.495 27.882 -3.387 RESID 138 (E): N 120.790 120.790 120.409 0.381 RESID 138 (E): HA 4.045 4.045 4.001 0.044 RESID 138 (E): CA 56.867 56.867 59.757 -2.890 RESID 138 (E): CB 26.541 26.541 29.458 -2.917 RESID 139 (E): N 121.226 121.226 118.378 2.848 RESID 139 (E): HA 4.182 4.182 4.102 0.080 RESID 139 (E): CA 56.721 56.721 59.009 -2.288 RESID 139 (E): CB 25.841 25.841 29.480 -3.639 RESID 140 (N): N 120.529 120.529 118.993 1.536 RESID 140 (N): HA 4.458 4.458 4.360 0.098 RESID 140 (N): CA 52.297 52.297 56.068 -3.771 RESID 140 (N): CB 34.807 34.807 38.527 -3.720 RESID 141 (K): N 121.169 121.169 119.791 1.378 RESID 141 (K): HA 4.064 4.064 4.097 -0.033 RESID 141 (K): CA 56.993 56.993 59.465 -2.472 RESID 141 (K): CB 29.629 29.629 31.906 -2.277 RESID 142 (A): N 120.854 120.854 122.805 -1.951 RESID 142 (A): HA 4.168 4.168 4.170 -0.002 RESID 142 (A): CA 52.204 52.204 54.619 -2.415 RESID 142 (A): CB 15.449 15.449 18.354 -2.905 RESID 143 (F): N 120.133 120.133 119.986 0.147 RESID 143 (F): HA 4.181 4.181 4.199 -0.018 RESID 143 (F): CA 58.667 58.667 60.907 -2.240 RESID 143 (F): CB 36.480 36.480 39.733 -3.253 RESID 144 (E): N 118.965 118.965 118.816 0.149 RESID 144 (E): HA 3.785 3.785 4.187 -0.402 RESID 144 (E): CA 56.663 56.663 58.765 -2.102 RESID 144 (E): CB 27.140 27.140 29.205 -2.065 RESID 145 (E): N 116.830 116.830 119.867 -3.037 RESID 145 (E): HA 3.916 3.916 4.170 -0.254 RESID 145 (E): CA 56.276 56.276 59.015 -2.739 RESID 145 (E): CB 27.198 27.198 29.954 -2.756 RESID 146 (L): N 116.089 116.089 116.448 -0.359 RESID 146 (L): HA 4.031 4.031 4.433 -0.402 RESID 146 (L): CA 52.862 52.862 54.910 -2.048 RESID 146 (L): CB 40.904 40.904 42.826 -1.922 RESID 147 (H): N 115.784 115.784 117.544 -1.760 RESID 147 (H): HA 5.004 5.004 4.844 0.160 RESID 147 (H): CA 48.853 48.853 53.289 -4.436 RESID 147 (H): CB 25.848 25.848 30.047 -4.199 N HA C CA CB H RESID 3 (E): -5.343 -0.326 ----- -1.670 -2.030 ----- RESID 4 (E): 0.245 -0.043 ----- -2.736 -1.895 ----- RESID 5 (E): 4.148 -0.267 ----- -2.088 -0.176 ----- RESID 6 (D): 9.460 0.306 ----- -0.482 -1.338 ----- RESID 7 (F): 11.039 -1.340 ----- 1.805 -2.808 ----- RESID 8 (K): -2.747 -0.713 ----- -0.635 -5.208 ----- RESID 9 (T): -0.057 -0.243 ----- -3.401 -3.177 ----- RESID 10 (F): 3.542 -0.294 ----- -3.375 -3.255 ----- RESID 11 (L): 1.654 -0.598 ----- -3.338 -2.000 ----- RESID 12 (Q): 0.465 -0.266 ----- -2.963 -3.075 ----- RESID 13 (K): 1.624 -0.482 ----- -2.171 -2.734 ----- RESID 14 (F): -1.075 -0.693 ----- -1.411 -1.304 ----- RESID 15 (T): -7.957 -0.391 ----- -4.866 -1.505 ----- RESID 16 (S): -4.591 -0.696 ----- -2.362 -1.600 ----- RESID 17 (S): 0.705 -0.212 ----- -4.146 -3.148 ----- RESID 18 (A): 0.463 -0.284 ----- -3.122 -1.511 ----- RESID 19 (S): -3.070 -0.267 ----- -3.700 -3.733 ----- RESID 20 (F): 1.331 -0.137 ----- -1.989 -2.788 ----- RESID 21 (Q): 3.165 -0.529 ----- -1.871 -3.704 ----- RESID 22 (Y): -5.523 -0.071 ----- -1.051 -2.138 ----- RESID 23 (S): 0.937 0.126 ----- -2.154 -2.384 ----- RESID 24 (R): 2.731 0.437 ----- -4.277 -4.091 ----- RESID 25 (I): -2.123 -0.360 ----- -2.749 -3.223 ----- RESID 26 (K): -0.376 0.229 ----- -4.543 -4.309 ----- RESID 27 (F): 0.911 -0.618 ----- 0.346 -1.277 ----- RESID 28 (P): ----- -0.065 ----- -3.576 -1.766 ----- RESID 29 (L): 0.390 -0.433 ----- -1.454 -4.844 ----- RESID 30 (K): -1.867 -0.264 ----- -0.714 -2.285 ----- RESID 31 (S): -0.410 0.094 ----- -1.780 -4.461 ----- RESID 32 (P): ----- 0.304 ----- -3.384 -2.430 ----- RESID 33 (I): -0.209 -0.141 ----- -1.220 -0.433 ----- RESID 34 (A): -0.051 0.069 ----- -2.120 -1.732 ----- RESID 35 (L): 0.929 0.990 ----- -2.428 -2.364 ----- RESID 36 (L): 2.141 -0.435 ----- -1.791 -1.024 ----- RESID 37 (K): -4.562 0.184 ----- -2.299 -1.699 ----- RESID 38 (D): 1.370 -0.202 ----- -1.477 -1.512 ----- RESID 39 (D): -2.582 -0.400 ----- -1.412 -4.025 ----- RESID 40 (G): -0.877 ----- ----- -1.917 ----- ----- RESID 41 (E): -9.177 0.101 ----- -1.497 2.358 ----- RESID 42 (T): 4.372 -0.479 ----- -0.519 -4.138 ----- RESID 43 (E): -2.016 0.736 ----- -3.954 -1.549 ----- RESID 44 (Q): 4.854 -0.135 ----- -2.865 -3.565 ----- RESID 45 (T): -1.285 0.423 ----- -4.457 -2.137 ----- RESID 46 (F): -3.525 -0.174 ----- -2.605 -3.667 ----- RESID 47 (P): ----- -0.170 ----- -2.634 -2.121 ----- RESID 48 (F): 2.667 0.136 ----- -2.126 -4.634 ----- RESID 49 (T): -5.328 -0.615 ----- -1.979 -4.383 ----- RESID 50 (R): -0.334 -1.796 ----- -2.478 -1.527 ----- RESID 51 (E): 1.848 0.040 ----- -2.721 -4.208 ----- RESID 52 (K): 0.493 -0.235 ----- -2.722 -1.575 ----- RESID 53 (W): -6.327 -0.740 ----- -1.580 -2.724 ----- RESID 54 (A): 7.142 -0.052 ----- -3.769 -4.789 ----- RESID 55 (L): 0.941 -0.836 ----- -0.367 -0.764 ----- RESID 56 (L): -1.575 0.117 ----- -3.199 -0.679 ----- RESID 57 (D): -2.291 -0.194 ----- -5.015 -1.747 ----- RESID 58 (E): -2.499 -0.290 ----- -3.844 -2.510 ----- RESID 59 (E): -0.568 -0.375 ----- -3.019 -2.795 ----- RESID 60 (T): 0.574 -0.342 ----- -2.331 -3.298 ----- RESID 61 (L): -2.011 -0.543 ----- -3.972 -3.033 ----- RESID 62 (K): -0.425 -0.313 ----- -1.977 -3.944 ----- RESID 63 (E): 1.337 -0.635 ----- -2.062 -2.159 ----- RESID 64 (G): -0.497 ----- ----- -2.009 ----- ----- RESID 65 (R): 0.875 -0.103 ----- -1.823 -2.911 ----- RESID 66 (T): 0.183 0.129 ----- -3.201 -1.078 ----- RESID 67 (T): 2.670 -0.153 ----- -2.064 -2.385 ----- RESID 68 (E): -0.073 0.066 ----- -3.210 -2.454 ----- RESID 69 (E): 3.247 -0.346 ----- -1.005 -3.001 ----- RESID 70 (E): -0.584 -0.298 ----- -1.516 -3.577 ----- RESID 71 (G): -1.539 ----- ----- -2.113 ----- ----- RESID 72 (G): -1.081 ----- ----- -3.446 ----- ----- RESID 73 (T): 0.804 0.046 ----- -2.776 -2.859 ----- RESID 74 (Y): 2.379 0.114 ----- -0.677 -0.556 ----- RESID 75 (I): -0.581 0.270 ----- -2.927 -1.595 ----- RESID 76 (S): 0.679 -0.055 ----- -3.932 -2.558 ----- RESID 77 (H): -1.061 0.471 ----- -3.120 -4.567 ----- RESID 78 (F): 3.035 -0.144 ----- 0.163 -5.365 ----- RESID 79 (T): 4.854 -0.307 ----- -1.987 -4.691 ----- RESID 80 (V): -1.537 -0.144 ----- -1.907 -1.421 ----- RESID 81 (N): 2.292 -0.085 ----- -4.053 -3.484 ----- RESID 82 (E): -3.021 -0.142 ----- -1.665 -4.969 ----- RESID 83 (P): ----- -0.049 ----- -1.999 -2.805 ----- RESID 84 (A): -2.208 0.573 ----- -4.569 -1.603 ----- RESID 85 (H): 1.060 0.056 ----- -2.853 -2.499 ----- RESID 86 (K): -0.508 0.176 ----- -3.828 -3.021 ----- RESID 87 (E): 1.538 0.085 ----- -2.463 -4.521 ----- RESID 88 (F): 4.237 -0.667 ----- -3.385 -2.352 ----- RESID 89 (E): 0.062 -0.172 ----- -2.985 -2.320 ----- RESID 90 (A): -1.711 0.020 ----- -3.207 -1.190 ----- RESID 91 (G): -2.220 ----- ----- -2.514 ----- ----- RESID 92 (Y): -2.222 -0.342 ----- -4.819 -2.688 ----- RESID 93 (D): -1.361 -0.130 ----- -3.598 -2.538 ----- RESID 94 (E): 0.756 -0.135 ----- -2.656 -3.900 ----- RESID 95 (S): -0.051 -0.047 ----- -2.872 -2.666 ----- RESID 96 (E): 0.918 -0.134 ----- -2.345 -2.872 ----- RESID 97 (P): ----- -0.290 ----- -1.294 -3.176 ----- RESID 98 (S): 5.698 -0.274 ----- -1.214 -4.058 ----- RESID 99 (L): -1.167 -0.066 ----- -3.549 -1.213 ----- RESID 100 (R): -1.073 0.258 ----- -3.137 -2.711 ----- RESID 101 (V): -1.606 -0.206 ----- -2.186 -1.204 ----- RESID 102 (V): -0.610 0.358 ----- -3.400 -2.086 ----- RESID 103 (F): -0.817 0.639 ----- -3.451 -2.521 ----- RESID 104 (E): -1.749 0.135 ----- -2.325 -0.680 ----- RESID 105 (L): -1.553 0.049 ----- -3.048 -1.056 ----- RESID 106 (T): -0.225 -0.019 ----- -3.895 -0.953 ----- RESID 107 (D): 0.556 -0.069 ----- -2.305 -3.266 ----- RESID 108 (G): 0.057 ----- ----- -1.513 ----- ----- RESID 109 (K): -0.585 -0.221 ----- -1.579 1.136 ----- RESID 110 (W): -4.841 -0.285 ----- -3.211 -4.369 ----- RESID 111 (Y): -5.215 0.403 ----- -3.379 -1.403 ----- RESID 112 (V): -1.417 -0.126 ----- -5.244 -1.598 ----- RESID 113 (T): -0.695 0.022 ----- -3.763 -4.286 ----- RESID 114 (D): -0.103 0.315 ----- -3.221 -3.741 ----- RESID 115 (C): -1.514 -0.206 ----- -3.281 -2.293 ----- RESID 116 (Y): -1.333 -0.162 ----- -3.109 -1.395 ----- RESID 117 (N): 2.319 -0.662 ----- -1.952 -2.267 ----- RESID 118 (D): 1.867 -0.064 ----- -3.235 -1.523 ----- RESID 119 (W): 4.784 -0.033 ----- -0.312 -1.776 ----- RESID 120 (Y): 1.732 0.193 ----- ----- -2.364 ----- RESID 121 (N): -3.620 0.205 ----- -2.195 -1.558 ----- RESID 122 (F): -2.237 0.278 ----- -3.139 -2.361 ----- RESID 123 (D): -3.738 -0.054 ----- -3.038 -2.155 ----- RESID 124 (L): 5.580 -0.450 ----- 0.065 -2.032 ----- RESID 125 (P): ----- -0.182 ----- -2.168 -2.688 ----- RESID 126 (I): 1.571 0.012 ----- -1.199 -1.498 ----- RESID 127 (N): 0.251 0.036 ----- -3.053 -3.645 ----- RESID 128 (E): 0.725 0.150 ----- -2.694 -2.912 ----- RESID 129 (L): 2.121 -0.059 ----- -1.193 -3.287 ----- RESID 130 (E): 1.143 -0.177 ----- -1.169 -3.583 ----- RESID 131 (E): 2.040 -0.513 ----- -1.123 -3.889 ----- RESID 132 (T): 2.241 0.327 ----- -2.058 -3.384 ----- RESID 133 (I): 1.938 -0.301 ----- -1.955 -1.746 ----- RESID 134 (Q): -1.310 -0.159 ----- -2.741 -2.956 ----- RESID 135 (A): 1.759 0.079 ----- -2.355 -2.958 ----- RESID 136 (V): 4.389 -0.082 ----- -2.640 -2.137 ----- RESID 137 (Q): 0.478 -0.283 ----- -2.674 -3.387 ----- RESID 138 (E): 0.381 0.044 ----- -2.890 -2.917 ----- RESID 139 (E): 2.848 0.080 ----- -2.288 -3.639 ----- RESID 140 (N): 1.536 0.098 ----- -3.771 -3.720 ----- RESID 141 (K): 1.378 -0.033 ----- -2.472 -2.277 ----- RESID 142 (A): -1.951 -0.002 ----- -2.415 -2.905 ----- RESID 143 (F): 0.147 -0.018 ----- -2.240 -3.253 ----- RESID 144 (E): 0.149 -0.402 ----- -2.102 -2.065 ----- RESID 145 (E): -3.037 -0.254 ----- -2.739 -2.756 ----- RESID 146 (L): -0.359 -0.402 ----- -2.048 -1.922 ----- RESID 147 (H): -1.760 0.160 ----- -4.436 -4.199 ----- DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 140 Average Difference: -0.033 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 140 Average Difference: 0.131 +/- 0.354 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: 2.748 ppm Count: 145 Average Difference: 2.501 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 2.870 ppm Count: 140 Average Difference: 2.593 +/- 1.236 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 125.213 -1.539 RESID 2 (A): HA 4.262 4.262 4.462 -0.200 RESID 2 (A): CA 49.905 49.905 52.969 -3.064 RESID 2 (A): CB 16.707 16.707 20.142 -3.435 RESID 3 (E): N 120.007 120.007 124.824 -4.817 RESID 3 (E): HA 4.182 4.182 4.540 -0.358 RESID 3 (E): CA 53.993 53.993 56.474 -2.481 RESID 3 (E): CB 27.379 27.379 30.217 -2.838 RESID 4 (E): N 121.709 121.709 122.530 -0.821 RESID 4 (E): HA 4.288 4.288 4.374 -0.086 RESID 4 (E): CA 53.126 53.126 56.085 -2.959 RESID 4 (E): CB 28.453 28.453 30.490 -2.037 RESID 5 (E): N 124.201 124.201 121.164 3.037 RESID 5 (E): HA 4.069 4.069 4.327 -0.258 RESID 5 (E): CA 54.491 54.491 56.566 -2.075 RESID 5 (E): CB 30.450 30.450 31.176 -0.726 RESID 6 (D): N 127.838 127.838 125.899 1.939 RESID 6 (D): HA 4.667 4.667 4.840 -0.173 RESID 6 (D): CA 51.768 51.768 52.562 -0.794 RESID 6 (D): CB 40.407 40.407 42.120 -1.713 RESID 7 (F): N 129.423 129.423 127.974 1.449 RESID 7 (F): HA 3.372 3.372 3.629 -0.257 RESID 7 (F): CA 60.165 60.165 61.389 -1.224 RESID 7 (F): CB 36.506 36.506 38.946 -2.440 RESID 8 (K): N 117.736 117.736 117.991 -0.255 RESID 8 (K): HA 3.485 3.485 3.623 -0.138 RESID 8 (K): CA 57.322 57.322 59.960 -2.638 RESID 8 (K): CB 28.874 28.874 32.156 -3.282 RESID 9 (T): N 117.018 117.018 115.321 1.697 RESID 9 (T): HA 3.747 3.747 3.989 -0.242 RESID 9 (T): CA 63.682 63.682 66.348 -2.666 RESID 9 (T): CB 65.715 65.715 68.603 -2.888 RESID 10 (F): N 123.333 123.333 123.906 -0.573 RESID 10 (F): HA 4.082 4.082 4.208 -0.126 RESID 10 (F): CA 57.766 57.766 61.324 -3.558 RESID 10 (F): CB 34.910 34.910 38.559 -3.650 RESID 11 (L): N 121.781 121.781 118.533 3.248 RESID 11 (L): HA 2.811 2.811 3.482 -0.671 RESID 11 (L): CA 54.264 54.264 57.856 -3.592 RESID 11 (L): CB 38.576 38.576 41.370 -2.794 RESID 12 (Q): N 117.748 117.748 115.452 2.296 RESID 12 (Q): HA 3.703 3.703 4.033 -0.330 RESID 12 (Q): CA 55.871 55.871 57.786 -1.915 RESID 12 (Q): CB 25.433 25.433 28.261 -2.828 RESID 13 (K): N 120.826 120.826 117.346 3.480 RESID 13 (K): HA 3.479 3.479 4.249 -0.770 RESID 13 (K): CA 56.725 56.725 56.691 0.034 RESID 13 (K): CB 29.277 29.277 33.728 -4.451 RESID 14 (F): N 120.031 120.031 122.402 -2.371 RESID 14 (F): HA 3.951 3.951 4.363 -0.412 RESID 14 (F): CA 59.834 59.834 61.041 -1.207 RESID 14 (F): CB 38.029 38.029 39.218 -1.190 RESID 15 (T): N 102.008 102.008 107.691 -5.683 RESID 15 (T): HA 4.125 4.125 4.441 -0.316 RESID 15 (T): CA 59.674 59.674 61.319 -1.645 RESID 15 (T): CB 67.186 67.186 69.564 -2.378 RESID 16 (S): N 111.888 111.888 115.971 -4.083 RESID 16 (S): HA 4.149 4.149 4.877 -0.728 RESID 16 (S): CA 55.591 55.591 58.144 -2.553 RESID 16 (S): CB 62.059 62.059 64.763 -2.704 RESID 17 (S): N 115.534 115.534 116.239 -0.705 RESID 17 (S): HA 4.593 4.593 4.703 -0.110 RESID 17 (S): CA 53.397 53.397 59.150 -5.753 RESID 17 (S): CB 61.210 61.210 64.241 -3.031 RESID 18 (A): N 133.743 133.743 130.100 3.643 RESID 18 (A): HA 3.910 3.910 4.136 -0.226 RESID 18 (A): CA 52.774 52.774 56.146 -3.372 RESID 18 (A): CB 17.629 17.629 19.262 -1.633 RESID 19 (S): N 111.663 111.663 113.486 -1.823 RESID 19 (S): HA 4.226 4.226 4.393 -0.167 RESID 19 (S): CA 58.790 58.790 62.289 -3.499 RESID 19 (S): CB 59.603 59.603 62.923 -3.320 RESID 20 (F): N 124.209 124.209 123.121 1.088 RESID 20 (F): HA 4.178 4.178 4.321 -0.143 RESID 20 (F): CA 58.727 58.727 60.603 -1.876 RESID 20 (F): CB 36.641 36.641 39.048 -2.407 RESID 21 (Q): N 122.127 122.127 119.588 2.539 RESID 21 (Q): HA 3.329 3.329 3.785 -0.456 RESID 21 (Q): CA 57.559 57.559 59.506 -1.947 RESID 21 (Q): CB 24.851 24.851 28.152 -3.301 RESID 22 (Y): N 113.029 113.029 118.779 -5.750 RESID 22 (Y): HA 4.001 4.001 3.959 0.042 RESID 22 (Y): CA 59.862 59.862 60.989 -1.127 RESID 22 (Y): CB 36.171 36.171 38.088 -1.917 RESID 23 (S): N 113.015 113.015 114.500 -1.485 RESID 23 (S): HA 4.448 4.448 4.391 0.057 RESID 23 (S): CA 57.971 57.971 61.019 -3.048 RESID 23 (S): CB 60.566 60.566 62.721 -2.155 RESID 24 (R): N 121.083 121.083 118.539 2.544 RESID 24 (R): HA 4.618 4.618 4.558 0.060 RESID 24 (R): CA 50.270 50.270 54.224 -3.954 RESID 24 (R): CB 27.106 27.106 30.172 -3.066 RESID 25 (I): N 118.505 118.505 120.812 -2.307 RESID 25 (I): HA 4.285 4.285 4.787 -0.502 RESID 25 (I): CA 57.702 57.702 60.684 -2.982 RESID 25 (I): CB 37.212 37.212 39.435 -2.224 RESID 26 (K): N 128.193 128.193 128.483 -0.290 RESID 26 (K): HA 4.215 4.215 4.070 0.145 RESID 26 (K): CA 51.924 51.924 56.551 -4.628 RESID 26 (K): CB 28.959 28.959 33.129 -4.170 RESID 27 (F): N 120.181 120.181 118.752 1.429 RESID 27 (F): HA 4.418 4.418 5.030 -0.612 RESID 27 (F): CA 54.199 54.199 54.240 -0.041 RESID 27 (F): CB 37.893 37.893 38.303 -0.410 RESID 28 (P): HA 4.837 4.837 4.793 0.044 RESID 28 (P): CA 59.214 59.214 62.685 -3.471 RESID 28 (P): CB 31.351 31.351 32.911 -1.560 RESID 29 (L): N 119.900 119.900 118.504 1.396 RESID 29 (L): HA 4.161 4.161 4.530 -0.369 RESID 29 (L): CA 52.321 52.321 53.400 -1.079 RESID 29 (L): CB 38.895 38.895 43.450 -4.555 RESID 30 (K): N 118.355 118.355 116.958 1.397 RESID 30 (K): HA 3.898 3.898 4.160 -0.263 RESID 30 (K): CA 57.617 57.617 56.005 1.612 RESID 30 (K): CB 30.548 30.548 34.720 -4.172 RESID 31 (S): N 115.800 115.800 118.735 -2.935 RESID 31 (S): HA 4.955 4.955 4.704 0.251 RESID 31 (S): CA 53.576 53.576 57.279 -3.703 RESID 31 (S): CB 58.994 58.994 62.575 -3.581 RESID 32 (P): HA 4.838 4.838 4.724 0.114 RESID 32 (P): CA 59.702 59.702 63.249 -3.547 RESID 32 (P): CB 30.240 30.240 32.472 -2.232 RESID 33 (I): N 121.187 121.187 124.301 -3.114 RESID 33 (I): HA 4.159 4.159 4.267 -0.108 RESID 33 (I): CA 59.546 59.546 61.722 -2.176 RESID 33 (I): CB 37.204 37.204 38.312 -1.108 RESID 34 (A): N 131.192 131.192 131.166 0.026 RESID 34 (A): HA 5.175 5.175 4.890 0.285 RESID 34 (A): CA 48.478 48.478 51.059 -2.582 RESID 34 (A): CB 18.696 18.696 20.384 -1.688 RESID 35 (L): N 121.586 121.586 122.818 -1.232 RESID 35 (L): HA 4.931 4.931 4.486 0.445 RESID 35 (L): CA 50.371 50.371 52.676 -2.305 RESID 35 (L): CB 43.103 43.103 43.912 -0.809 RESID 36 (L): N 121.259 121.259 117.985 3.274 RESID 36 (L): HA 4.667 4.667 4.358 0.309 RESID 36 (L): CA 51.624 51.624 53.000 -1.376 RESID 36 (L): CB 41.877 41.877 42.280 -0.403 RESID 37 (K): N 119.341 119.341 122.692 -3.351 RESID 37 (K): HA 4.308 4.308 4.285 0.023 RESID 37 (K): CA 54.143 54.143 56.336 -2.193 RESID 37 (K): CB 31.174 31.174 32.116 -0.942 RESID 38 (D): N 119.720 119.720 118.819 0.901 RESID 38 (D): HA 4.298 4.298 4.356 -0.058 RESID 38 (D): CA 53.519 53.519 56.252 -2.733 RESID 38 (D): CB 37.584 37.584 39.989 -2.405 RESID 39 (D): N 116.408 116.408 119.625 -3.217 RESID 39 (D): HA 4.361 4.361 4.604 -0.243 RESID 39 (D): CA 51.506 51.506 54.795 -3.289 RESID 39 (D): CB 37.297 37.297 41.228 -3.931 RESID 40 (G): N 108.598 108.598 108.724 -0.126 RESID 40 (G): CA 43.584 43.584 45.493 -1.909 RESID 41 (E): N 117.861 117.861 121.654 -3.793 RESID 41 (E): HA 4.450 4.450 4.542 -0.092 RESID 41 (E): CA 54.511 54.511 55.267 -0.756 RESID 41 (E): CB 30.945 30.945 29.857 1.088 RESID 42 (T): N 119.928 119.928 114.707 5.221 RESID 42 (T): HA 4.194 4.194 4.390 -0.196 RESID 42 (T): CA 60.176 60.176 61.188 -1.012 RESID 42 (T): CB 66.163 66.163 69.581 -3.418 RESID 43 (E): N 125.102 125.102 124.974 0.128 RESID 43 (E): HA 4.893 4.893 4.252 0.641 RESID 43 (E): CA 53.090 53.090 56.423 -3.333 RESID 43 (E): CB 29.061 29.061 30.191 -1.129 RESID 44 (Q): N 124.959 124.959 122.389 2.570 RESID 44 (Q): HA 4.462 4.462 4.592 -0.130 RESID 44 (Q): CA 52.126 52.126 54.820 -2.694 RESID 44 (Q): CB 29.176 29.176 32.699 -3.523 RESID 45 (T): N 113.767 113.767 114.307 -0.540 RESID 45 (T): HA 5.634 5.634 5.487 0.147 RESID 45 (T): CA 56.385 56.385 60.267 -3.882 RESID 45 (T): CB 68.822 68.822 71.320 -2.498 RESID 46 (F): N 120.057 120.057 120.931 -0.874 RESID 46 (F): HA 4.805 4.805 4.890 -0.085 RESID 46 (F): CA 51.951 51.951 54.926 -2.975 RESID 46 (F): CB 38.493 38.493 41.652 -3.159 RESID 47 (P): HA 4.373 4.373 3.913 0.460 RESID 47 (P): CA 60.066 60.066 62.597 -2.531 RESID 47 (P): CB 29.969 29.969 31.974 -2.005 RESID 48 (F): N 129.118 129.118 116.191 12.927 RESID 48 (F): HA 4.716 4.716 5.001 -0.285 RESID 48 (F): CA 53.642 53.642 55.511 -1.869 RESID 48 (F): CB 34.495 34.495 41.172 -6.677 RESID 49 (T): N 113.109 113.109 111.533 1.576 RESID 49 (T): HA 4.297 4.297 4.685 -0.388 RESID 49 (T): CA 58.197 58.197 60.628 -2.431 RESID 49 (T): CB 66.854 66.854 71.495 -4.641 RESID 50 (R): N 119.044 119.044 121.023 -1.979 RESID 50 (R): HA 2.456 2.456 4.214 -1.758 RESID 50 (R): CA 56.521 56.521 59.352 -2.831 RESID 50 (R): CB 28.315 28.315 29.715 -1.401 RESID 51 (E): N 120.630 120.630 116.177 4.453 RESID 51 (E): HA 4.196 4.196 4.186 0.010 RESID 51 (E): CA 54.701 54.701 57.555 -2.854 RESID 51 (E): CB 24.324 24.324 28.681 -4.357 RESID 52 (K): N 115.141 115.141 116.356 -1.215 RESID 52 (K): HA 4.292 4.292 4.595 -0.303 RESID 52 (K): CA 53.187 53.187 55.754 -2.567 RESID 52 (K): CB 31.194 31.194 33.583 -2.389 RESID 53 (W): N 117.588 117.588 123.478 -5.890 RESID 53 (W): HA 4.282 4.282 4.579 -0.297 RESID 53 (W): CA 56.561 56.561 58.911 -2.350 RESID 53 (W): CB 28.574 28.574 30.688 -2.114 RESID 54 (A): N 131.231 131.231 128.080 3.151 RESID 54 (A): HA 4.222 4.222 4.416 -0.194 RESID 54 (A): CA 47.138 47.138 50.532 -3.394 RESID 54 (A): CB 16.566 16.566 21.278 -4.712 RESID 55 (L): N 122.229 122.229 122.688 -0.459 RESID 55 (L): HA 3.636 3.636 4.591 -0.955 RESID 55 (L): CA 52.591 52.591 54.470 -1.879 RESID 55 (L): CB 38.885 38.885 42.131 -3.246 RESID 56 (L): N 124.239 124.239 120.286 3.953 RESID 56 (L): HA 4.376 4.376 4.429 -0.053 RESID 56 (L): CA 51.116 51.116 53.217 -2.101 RESID 56 (L): CB 42.152 42.152 45.825 -3.673 RESID 57 (D): N 118.843 118.843 121.697 -2.854 RESID 57 (D): HA 4.780 4.780 4.945 -0.165 RESID 57 (D): CA 48.825 48.825 53.583 -4.758 RESID 57 (D): CB 40.656 40.656 42.458 -1.802 RESID 58 (E): N 118.066 118.066 119.138 -1.072 RESID 58 (E): HA 3.732 3.732 3.918 -0.186 RESID 58 (E): CA 56.148 56.148 59.602 -3.454 RESID 58 (E): CB 27.179 27.179 29.307 -2.128 RESID 59 (E): N 116.745 116.745 115.903 0.842 RESID 59 (E): HA 3.867 3.867 4.433 -0.566 RESID 59 (E): CA 55.484 55.484 56.895 -1.411 RESID 59 (E): CB 26.612 26.612 29.313 -2.701 RESID 60 (T): N 116.240 116.240 114.874 1.366 RESID 60 (T): HA 3.840 3.840 4.497 -0.657 RESID 60 (T): CA 63.401 63.401 64.841 -1.440 RESID 60 (T): CB 65.583 65.583 69.744 -4.161 RESID 61 (L): N 119.699 119.699 123.078 -3.379 RESID 61 (L): HA 3.711 3.711 4.716 -1.005 RESID 61 (L): CA 50.367 50.367 53.517 -3.150 RESID 61 (L): CB 37.650 37.650 39.664 -2.014 RESID 62 (K): N 119.750 119.750 121.894 -2.144 RESID 62 (K): HA 4.357 4.357 4.630 -0.273 RESID 62 (K): CA 52.658 52.658 55.032 -2.373 RESID 62 (K): CB 32.102 32.102 35.370 -3.268 RESID 63 (E): N 123.316 123.316 120.465 2.851 RESID 63 (E): HA 4.298 4.298 5.054 -0.756 RESID 63 (E): CA 53.975 53.975 55.556 -1.581 RESID 63 (E): CB 28.396 28.396 30.852 -2.456 RESID 64 (G): N 111.768 111.768 111.965 -0.197 RESID 64 (G): CA 43.464 43.464 45.418 -1.954 RESID 65 (R): N 119.868 119.868 119.318 0.550 RESID 65 (R): HA 5.097 5.097 4.921 0.176 RESID 65 (R): CA 52.906 52.906 55.192 -2.286 RESID 65 (R): CB 30.411 30.411 32.134 -1.723 RESID 66 (T): N 119.750 119.750 115.786 3.964 RESID 66 (T): HA 4.633 4.633 4.699 -0.066 RESID 66 (T): CA 58.475 58.475 61.310 -2.835 RESID 66 (T): CB 68.567 68.567 71.137 -2.570 RESID 67 (T): N 120.448 120.448 116.603 3.845 RESID 67 (T): HA 4.693 4.693 4.793 -0.100 RESID 67 (T): CA 59.214 59.214 61.612 -2.398 RESID 67 (T): CB 67.414 67.414 70.707 -3.292 RESID 68 (E): N 125.400 125.400 126.443 -1.043 RESID 68 (E): HA 4.387 4.387 4.397 -0.010 RESID 68 (E): CA 52.859 52.859 56.672 -3.813 RESID 68 (E): CB 28.036 28.036 30.716 -2.680 RESID 69 (E): N 123.427 123.427 120.159 3.268 RESID 69 (E): HA 4.000 4.000 4.202 -0.202 RESID 69 (E): CA 56.050 56.050 58.322 -2.272 RESID 69 (E): CB 27.102 27.102 30.029 -2.926 RESID 70 (E): N 117.356 117.356 116.484 0.872 RESID 70 (E): HA 4.162 4.162 4.470 -0.308 RESID 70 (E): CA 54.531 54.531 56.277 -1.746 RESID 70 (E): CB 26.435 26.435 30.080 -3.645 RESID 71 (G): N 107.407 107.407 108.793 -1.386 RESID 71 (G): CA 42.704 42.704 45.311 -2.607 RESID 72 (G): N 109.557 109.557 105.994 3.563 RESID 72 (G): CA 42.340 42.340 45.119 -2.779 RESID 73 (T): N 118.184 118.184 118.457 -0.273 RESID 73 (T): HA 4.857 4.857 4.649 0.208 RESID 73 (T): CA 59.730 59.730 63.422 -3.692 RESID 73 (T): CB 67.574 67.574 68.175 -0.601 RESID 74 (Y): N 131.149 131.149 128.420 2.729 RESID 74 (Y): HA 4.168 4.168 3.982 0.186 RESID 74 (Y): CA 55.312 55.312 56.849 -1.537 RESID 74 (Y): CB 37.758 37.758 38.804 -1.046 RESID 75 (I): N 129.048 129.048 125.902 3.146 RESID 75 (I): HA 4.448 4.448 4.093 0.355 RESID 75 (I): CA 57.779 57.779 60.215 -2.436 RESID 75 (I): CB 38.479 38.479 41.918 -3.439 RESID 76 (S): N 121.904 121.904 120.791 1.113 RESID 76 (S): HA 5.030 5.030 4.686 0.344 RESID 76 (S): CA 53.413 53.413 57.446 -4.033 RESID 76 (S): CB 61.927 61.927 64.203 -2.276 RESID 77 (H): N 118.440 118.440 120.202 -1.762 RESID 77 (H): HA 5.014 5.014 5.125 -0.111 RESID 77 (H): CA 50.688 50.688 53.638 -2.950 RESID 77 (H): CB 27.929 27.929 32.312 -4.383 RESID 78 (F): N 120.652 120.652 117.514 3.138 RESID 78 (F): HA 5.173 5.173 5.139 0.033 RESID 78 (F): CA 56.232 56.232 56.882 -0.650 RESID 78 (F): CB 35.559 35.559 40.410 -4.851 RESID 79 (T): N 117.865 117.865 111.885 5.980 RESID 79 (T): HA 3.776 3.776 4.028 -0.252 RESID 79 (T): CA 59.561 59.561 61.449 -1.888 RESID 79 (T): CB 64.685 64.685 69.999 -5.314 RESID 80 (V): N 121.160 121.160 121.987 -0.827 RESID 80 (V): HA 4.068 4.068 4.133 -0.065 RESID 80 (V): CA 59.899 59.899 62.017 -2.118 RESID 80 (V): CB 32.895 32.895 34.864 -1.970 RESID 81 (N): N 128.181 128.181 125.411 2.770 RESID 81 (N): HA 4.875 4.875 4.882 -0.007 RESID 81 (N): CA 49.074 49.074 52.938 -3.864 RESID 81 (N): CB 36.209 36.209 38.833 -2.624 RESID 82 (E): N 121.769 121.769 124.735 -2.966 RESID 82 (E): HA 4.781 4.781 4.822 -0.041 RESID 82 (E): CA 51.861 51.861 52.992 -1.131 RESID 82 (E): CB 27.038 27.038 31.786 -4.748 RESID 83 (P): HA 4.209 4.209 4.530 -0.321 RESID 83 (P): CA 63.451 63.451 64.370 -0.919 RESID 83 (P): CB 29.466 29.466 32.294 -2.828 RESID 84 (A): N 113.294 113.294 115.725 -2.431 RESID 84 (A): HA 4.676 4.676 4.188 0.488 RESID 84 (A): CA 47.925 47.925 52.062 -4.137 RESID 84 (A): CB 17.610 17.610 20.256 -2.646 RESID 85 (H): N 119.622 119.622 118.822 0.800 RESID 85 (H): HA 5.579 5.579 5.019 0.560 RESID 85 (H): CA 52.829 52.829 55.527 -2.698 RESID 85 (H): CB 28.755 28.755 29.590 -0.835 RESID 86 (K): N 124.978 124.978 123.613 1.365 RESID 86 (K): HA 5.010 5.010 4.601 0.409 RESID 86 (K): CA 51.323 51.323 55.424 -4.101 RESID 86 (K): CB 34.290 34.290 34.508 -0.218 RESID 87 (E): N 119.737 119.737 116.333 3.404 RESID 87 (E): HA 5.601 5.601 5.091 0.510 RESID 87 (E): CA 52.704 52.704 55.565 -2.861 RESID 87 (E): CB 29.281 29.281 33.123 -3.842 RESID 88 (F): N 125.272 125.272 119.165 6.107 RESID 88 (F): HA 4.715 4.715 5.105 -0.390 RESID 88 (F): CA 53.663 53.663 58.006 -4.343 RESID 88 (F): CB 41.463 41.463 43.471 -2.008 RESID 89 (E): N 125.171 125.171 126.262 -1.091 RESID 89 (E): HA 5.310 5.310 5.165 0.145 RESID 89 (E): CA 51.795 51.795 55.492 -3.697 RESID 89 (E): CB 32.550 32.550 34.126 -1.575 RESID 90 (A): N 123.704 123.704 127.498 -3.794 RESID 90 (A): HA 5.367 5.367 5.270 0.097 RESID 90 (A): CA 46.881 46.881 49.572 -2.691 RESID 90 (A): CB 21.262 21.262 22.401 -1.139 RESID 91 (G): N 106.808 106.808 108.481 -1.673 RESID 91 (G): CA 43.188 43.188 45.954 -2.766 RESID 92 (Y): N 118.939 118.939 119.675 -0.736 RESID 92 (Y): HA 4.733 4.733 5.133 -0.400 RESID 92 (Y): CA 54.409 54.409 58.630 -4.221 RESID 92 (Y): CB 36.373 36.373 39.317 -2.944 RESID 93 (D): N 121.558 121.558 122.372 -0.814 RESID 93 (D): HA 4.314 4.314 4.360 -0.046 RESID 93 (D): CA 52.738 52.738 56.007 -3.269 RESID 93 (D): CB 39.069 39.069 41.731 -2.663 RESID 94 (E): N 119.338 119.338 117.815 1.523 RESID 94 (E): HA 3.931 3.931 4.055 -0.124 RESID 94 (E): CA 55.269 55.269 57.662 -2.393 RESID 94 (E): CB 25.439 25.439 28.787 -3.348 RESID 95 (S): N 113.672 113.672 113.594 0.078 RESID 95 (S): HA 4.725 4.725 4.687 0.038 RESID 95 (S): CA 54.583 54.583 57.610 -3.027 RESID 95 (S): CB 62.698 62.698 65.644 -2.946 RESID 96 (E): N 122.863 122.863 121.747 1.116 RESID 96 (E): HA 4.432 4.432 4.633 -0.201 RESID 96 (E): CA 52.332 52.332 54.486 -2.155 RESID 96 (E): CB 26.104 26.104 29.644 -3.540 RESID 97 (P): HA 4.389 4.389 4.531 -0.142 RESID 97 (P): CA 61.454 61.454 63.231 -1.778 RESID 97 (P): CB 29.668 29.668 32.354 -2.686 RESID 98 (S): N 118.366 118.366 114.603 3.763 RESID 98 (S): HA 4.615 4.615 4.876 -0.261 RESID 98 (S): CA 57.502 57.502 58.175 -0.673 RESID 98 (S): CB 61.792 61.792 64.991 -3.199 RESID 99 (L): N 121.485 121.485 122.643 -1.158 RESID 99 (L): HA 5.180 5.180 5.116 0.064 RESID 99 (L): CA 51.593 51.593 54.147 -2.554 RESID 99 (L): CB 43.908 43.908 44.194 -0.286 RESID 100 (R): N 125.811 125.811 127.709 -1.898 RESID 100 (R): HA 5.758 5.758 5.666 0.092 RESID 100 (R): CA 52.224 52.224 54.878 -2.654 RESID 100 (R): CB 31.740 31.740 34.580 -2.840 RESID 101 (V): N 124.952 124.952 127.055 -2.103 RESID 101 (V): HA 4.517 4.517 4.524 -0.007 RESID 101 (V): CA 59.407 59.407 61.944 -2.537 RESID 101 (V): CB 33.087 33.087 34.920 -1.833 RESID 102 (V): N 126.668 126.668 126.922 -0.254 RESID 102 (V): HA 4.526 4.526 4.146 0.380 RESID 102 (V): CA 59.611 59.611 62.763 -3.151 RESID 102 (V): CB 30.749 30.749 33.166 -2.417 RESID 103 (F): N 124.322 124.322 123.933 0.389 RESID 103 (F): HA 5.837 5.837 4.898 0.939 RESID 103 (F): CA 52.830 52.830 57.174 -4.344 RESID 103 (F): CB 40.252 40.252 41.575 -1.323 RESID 104 (E): N 120.891 120.891 122.802 -1.911 RESID 104 (E): HA 5.198 5.198 5.173 0.025 RESID 104 (E): CA 52.919 52.919 54.987 -2.068 RESID 104 (E): CB 32.665 32.665 33.467 -0.802 RESID 105 (L): N 127.838 127.838 126.619 1.219 RESID 105 (L): HA 3.930 3.930 4.641 -0.711 RESID 105 (L): CA 50.966 50.966 53.437 -2.471 RESID 105 (L): CB 39.839 39.839 42.819 -2.980 RESID 106 (T): N 123.343 123.343 123.101 0.242 RESID 106 (T): HA 4.314 4.314 4.512 -0.198 RESID 106 (T): CA 59.122 59.122 61.841 -2.719 RESID 106 (T): CB 68.330 68.330 70.565 -2.235 RESID 107 (D): N 128.035 128.035 124.867 3.168 RESID 107 (D): HA 4.167 4.167 4.286 -0.119 RESID 107 (D): CA 52.595 52.595 54.930 -2.335 RESID 107 (D): CB 37.152 37.152 40.639 -3.487 RESID 108 (G): N 101.908 101.908 103.118 -1.210 RESID 108 (G): CA 43.613 43.613 45.117 -1.504 RESID 109 (K): N 120.810 120.810 119.050 1.760 RESID 109 (K): HA 4.453 4.453 4.792 -0.339 RESID 109 (K): CA 51.965 51.965 53.661 -1.696 RESID 109 (K): CB 34.435 34.435 34.917 -0.482 RESID 110 (W): N 120.865 120.865 122.965 -2.100 RESID 110 (W): HA 4.270 4.270 4.883 -0.613 RESID 110 (W): CA 54.864 54.864 56.840 -1.976 RESID 110 (W): CB 25.142 25.142 29.742 -4.600 RESID 111 (Y): N 114.452 114.452 120.706 -6.254 RESID 111 (Y): HA 5.183 5.183 4.969 0.214 RESID 111 (Y): CA 53.665 53.665 56.499 -2.834 RESID 111 (Y): CB 40.644 40.644 40.846 -0.202 RESID 112 (V): N 120.454 120.454 123.887 -3.433 RESID 112 (V): HA 4.283 4.283 4.118 0.165 RESID 112 (V): CA 57.745 57.745 63.515 -5.770 RESID 112 (V): CB 30.303 30.303 31.639 -1.335 RESID 113 (T): N 114.151 114.151 114.980 -0.829 RESID 113 (T): HA 4.544 4.544 4.466 0.078 RESID 113 (T): CA 57.806 57.806 61.062 -3.256 RESID 113 (T): CB 66.437 66.437 70.367 -3.930 RESID 114 (D): N 119.295 119.295 120.039 -0.744 RESID 114 (D): HA 5.159 5.159 4.852 0.307 RESID 114 (D): CA 51.066 51.066 53.341 -2.275 RESID 114 (D): CB 41.002 41.002 43.648 -2.646 RESID 115 (C): N 121.495 121.495 120.415 1.080 RESID 115 (C): HA 5.385 5.385 5.107 0.278 RESID 115 (C): CA 54.221 54.221 57.594 -3.373 RESID 115 (C): CB 28.511 28.511 30.578 -2.067 RESID 116 (Y): N 127.613 127.613 125.768 1.845 RESID 116 (Y): HA 4.899 4.899 4.963 -0.064 RESID 116 (Y): CA 55.090 55.090 57.819 -2.729 RESID 116 (Y): CB 39.100 39.100 42.699 -3.599 RESID 117 (N): N 126.273 126.273 122.902 3.371 RESID 117 (N): HA 4.670 4.670 4.916 -0.246 RESID 117 (N): CA 49.626 49.626 52.090 -2.464 RESID 117 (N): CB 39.486 39.486 41.302 -1.816 RESID 118 (D): N 124.842 124.842 120.012 4.830 RESID 118 (D): HA 4.060 4.060 4.372 -0.312 RESID 118 (D): CA 53.561 53.561 55.873 -2.312 RESID 118 (D): CB 38.607 38.607 40.757 -2.150 RESID 119 (W): N 121.403 121.403 117.229 4.174 RESID 119 (W): HA 4.004 4.004 4.213 -0.209 RESID 119 (W): CA 58.514 58.514 57.561 0.953 RESID 119 (W): CB 27.109 27.109 29.154 -2.045 RESID 120 (Y): N 115.842 115.842 114.418 1.424 RESID 120 (Y): HA 4.808 4.808 4.748 0.060 RESID 120 (Y): CB 34.971 34.971 37.398 -2.428 RESID 121 (N): N 115.229 115.229 118.346 -3.117 RESID 121 (N): HA 4.825 4.825 5.195 -0.370 RESID 121 (N): CA 50.580 50.580 52.468 -1.889 RESID 121 (N): CB 37.735 37.735 40.177 -2.442 RESID 122 (F): N 116.514 116.514 118.992 -2.478 RESID 122 (F): HA 4.692 4.692 4.312 0.380 RESID 122 (F): CA 56.903 56.903 60.763 -3.860 RESID 122 (F): CB 37.008 37.008 39.358 -2.350 RESID 123 (D): N 116.397 116.397 117.464 -1.067 RESID 123 (D): HA 4.629 4.629 4.700 -0.071 RESID 123 (D): CA 51.135 51.135 54.734 -3.599 RESID 123 (D): CB 38.284 38.284 41.297 -3.014 RESID 124 (L): N 127.948 127.948 122.996 4.952 RESID 124 (L): HA 4.380 4.380 4.930 -0.550 RESID 124 (L): CA 50.866 50.866 50.698 0.168 RESID 124 (L): CB 40.630 40.630 42.716 -2.086 RESID 125 (P): HA 4.526 4.526 4.647 -0.121 RESID 125 (P): CA 59.738 59.738 61.917 -2.179 RESID 125 (P): CB 29.914 29.914 32.758 -2.844 RESID 126 (I): N 124.581 124.581 122.653 1.928 RESID 126 (I): HA 3.522 3.522 3.473 0.049 RESID 126 (I): CA 62.994 62.994 64.888 -1.894 RESID 126 (I): CB 35.641 35.641 37.328 -1.687 RESID 127 (N): N 115.351 115.351 116.396 -1.045 RESID 127 (N): HA 4.510 4.510 4.508 0.002 RESID 127 (N): CA 52.066 52.066 55.367 -3.301 RESID 127 (N): CB 34.765 34.765 38.471 -3.705 RESID 128 (E): N 117.871 117.871 116.980 0.891 RESID 128 (E): HA 4.580 4.580 4.517 0.063 RESID 128 (E): CA 53.200 53.200 55.627 -2.427 RESID 128 (E): CB 27.574 27.574 30.398 -2.824 RESID 129 (L): N 125.598 125.598 122.869 2.729 RESID 129 (L): HA 3.929 3.929 4.122 -0.193 RESID 129 (L): CA 56.888 56.888 57.812 -0.924 RESID 129 (L): CB 38.579 38.579 42.003 -3.424 RESID 130 (E): N 118.323 118.323 118.129 0.194 RESID 130 (E): HA 3.805 3.805 4.117 -0.312 RESID 130 (E): CA 57.956 57.956 58.678 -0.722 RESID 130 (E): CB 25.754 25.754 29.376 -3.622 RESID 131 (E): N 119.505 119.505 120.552 -1.047 RESID 131 (E): HA 4.003 4.003 4.281 -0.278 RESID 131 (E): CA 56.386 56.386 58.998 -2.612 RESID 131 (E): CB 26.260 26.260 30.158 -3.898 RESID 132 (T): N 120.951 120.951 118.208 2.743 RESID 132 (T): HA 4.446 4.446 4.182 0.264 RESID 132 (T): CA 65.573 65.573 67.048 -1.475 RESID 132 (T): CB 65.206 65.206 68.868 -3.662 RESID 133 (I): N 122.408 122.408 120.798 1.610 RESID 133 (I): HA 3.497 3.497 3.856 -0.359 RESID 133 (I): CA 62.995 62.995 64.827 -1.832 RESID 133 (I): CB 35.865 35.865 37.639 -1.774 RESID 134 (Q): N 117.338 117.338 117.782 -0.444 RESID 134 (Q): HA 3.833 3.833 4.070 -0.237 RESID 134 (Q): CA 56.392 56.392 58.571 -2.179 RESID 134 (Q): CB 25.301 25.301 28.566 -3.265 RESID 135 (A): N 124.525 124.525 123.022 1.503 RESID 135 (A): HA 4.047 4.047 4.103 -0.056 RESID 135 (A): CA 52.691 52.691 54.704 -2.013 RESID 135 (A): CB 15.340 15.340 18.411 -3.071 RESID 136 (V): N 122.904 122.904 117.163 5.741 RESID 136 (V): HA 2.608 2.608 2.497 0.111 RESID 136 (V): CA 63.846 63.846 65.972 -2.126 RESID 136 (V): CB 28.638 28.638 30.896 -2.258 RESID 137 (Q): N 118.061 118.061 116.728 1.333 RESID 137 (Q): HA 3.927 3.927 4.120 -0.193 RESID 137 (Q): CA 55.968 55.968 57.580 -1.612 RESID 137 (Q): CB 24.495 24.495 28.794 -4.299 RESID 138 (E): N 120.790 120.790 121.428 -0.638 RESID 138 (E): HA 4.045 4.045 3.942 0.103 RESID 138 (E): CA 56.867 56.867 59.965 -3.099 RESID 138 (E): CB 26.541 26.541 29.523 -2.982 RESID 139 (E): N 121.226 121.226 117.689 3.537 RESID 139 (E): HA 4.182 4.182 4.065 0.117 RESID 139 (E): CA 56.721 56.721 59.296 -2.575 RESID 139 (E): CB 25.841 25.841 29.040 -3.199 RESID 140 (N): N 120.529 120.529 119.207 1.322 RESID 140 (N): HA 4.458 4.458 4.599 -0.141 RESID 140 (N): CA 52.297 52.297 55.845 -3.548 RESID 140 (N): CB 34.807 34.807 38.869 -4.062 RESID 141 (K): N 121.169 121.169 120.664 0.505 RESID 141 (K): HA 4.064 4.064 4.147 -0.083 RESID 141 (K): CA 56.993 56.993 59.449 -2.456 RESID 141 (K): CB 29.629 29.629 32.101 -2.472 RESID 142 (A): N 120.854 120.854 122.438 -1.584 RESID 142 (A): HA 4.168 4.168 4.199 -0.031 RESID 142 (A): CA 52.204 52.204 54.549 -2.345 RESID 142 (A): CB 15.449 15.449 18.482 -3.033 RESID 143 (F): N 120.133 120.133 119.862 0.271 RESID 143 (F): HA 4.181 4.181 4.379 -0.198 RESID 143 (F): CA 58.667 58.667 61.233 -2.566 RESID 143 (F): CB 36.480 36.480 39.847 -3.367 RESID 144 (E): N 118.965 118.965 118.885 0.080 RESID 144 (E): HA 3.785 3.785 4.290 -0.505 RESID 144 (E): CA 56.663 56.663 58.933 -2.270 RESID 144 (E): CB 27.140 27.140 29.129 -1.989 RESID 145 (E): N 116.830 116.830 120.353 -3.523 RESID 145 (E): HA 3.916 3.916 4.146 -0.230 RESID 145 (E): CA 56.276 56.276 58.851 -2.575 RESID 145 (E): CB 27.198 27.198 29.866 -2.667 RESID 146 (L): N 116.089 116.089 116.681 -0.592 RESID 146 (L): HA 4.031 4.031 4.347 -0.316 RESID 146 (L): CA 52.862 52.862 55.090 -2.228 RESID 146 (L): CB 40.904 40.904 43.293 -2.389 RESID 147 (H): N 115.784 115.784 118.582 -2.798 RESID 147 (H): HA 5.004 5.004 4.872 0.132 RESID 147 (H): CA 48.853 48.853 53.377 -4.524 RESID 147 (H): CB 25.848 25.848 30.789 -4.941 N HA C CA CB H RESID 3 (E): -4.817 -0.358 ----- -2.481 -2.838 ----- RESID 4 (E): -0.821 -0.086 ----- -2.959 -2.037 ----- RESID 5 (E): 3.037 -0.258 ----- -2.075 -0.726 ----- RESID 6 (D): 1.939 -0.173 ----- -0.794 -1.713 ----- RESID 7 (F): 1.449 -0.257 ----- -1.224 -2.440 ----- RESID 8 (K): -0.255 -0.138 ----- -2.638 -3.282 ----- RESID 9 (T): 1.697 -0.242 ----- -2.666 -2.888 ----- RESID 10 (F): -0.573 -0.126 ----- -3.558 -3.650 ----- RESID 11 (L): 3.248 -0.671 ----- -3.592 -2.794 ----- RESID 12 (Q): 2.296 -0.330 ----- -1.915 -2.828 ----- RESID 13 (K): 3.480 -0.770 ----- 0.034 -4.451 ----- RESID 14 (F): -2.371 -0.412 ----- -1.207 -1.190 ----- RESID 15 (T): -5.683 -0.316 ----- -1.645 -2.378 ----- RESID 16 (S): -4.083 -0.728 ----- -2.553 -2.704 ----- RESID 17 (S): -0.705 -0.110 ----- -5.753 -3.031 ----- RESID 18 (A): 3.643 -0.226 ----- -3.372 -1.633 ----- RESID 19 (S): -1.823 -0.167 ----- -3.499 -3.320 ----- RESID 20 (F): 1.088 -0.143 ----- -1.876 -2.407 ----- RESID 21 (Q): 2.539 -0.456 ----- -1.947 -3.301 ----- RESID 22 (Y): -5.750 0.042 ----- -1.127 -1.917 ----- RESID 23 (S): -1.485 0.057 ----- -3.048 -2.155 ----- RESID 24 (R): 2.544 0.060 ----- -3.954 -3.066 ----- RESID 25 (I): -2.307 -0.502 ----- -2.982 -2.224 ----- RESID 26 (K): -0.290 0.145 ----- -4.628 -4.170 ----- RESID 27 (F): 1.429 -0.612 ----- -0.041 -0.410 ----- RESID 28 (P): ----- 0.044 ----- -3.471 -1.560 ----- RESID 29 (L): 1.396 -0.369 ----- -1.079 -4.555 ----- RESID 30 (K): 1.397 -0.263 ----- 1.612 -4.172 ----- RESID 31 (S): -2.935 0.251 ----- -3.703 -3.581 ----- RESID 32 (P): ----- 0.114 ----- -3.547 -2.232 ----- RESID 33 (I): -3.114 -0.108 ----- -2.176 -1.108 ----- RESID 34 (A): 0.026 0.285 ----- -2.582 -1.688 ----- RESID 35 (L): -1.232 0.445 ----- -2.305 -0.809 ----- RESID 36 (L): 3.274 0.309 ----- -1.376 -0.403 ----- RESID 37 (K): -3.351 0.023 ----- -2.193 -0.942 ----- RESID 38 (D): 0.901 -0.058 ----- -2.733 -2.405 ----- RESID 39 (D): -3.217 -0.243 ----- -3.289 -3.931 ----- RESID 40 (G): -0.126 ----- ----- -1.909 ----- ----- RESID 41 (E): -3.793 -0.092 ----- -0.756 1.088 ----- RESID 42 (T): 5.221 -0.196 ----- -1.012 -3.418 ----- RESID 43 (E): 0.128 0.641 ----- -3.333 -1.129 ----- RESID 44 (Q): 2.570 -0.130 ----- -2.694 -3.523 ----- RESID 45 (T): -0.540 0.147 ----- -3.882 -2.498 ----- RESID 46 (F): -0.874 -0.085 ----- -2.975 -3.159 ----- RESID 47 (P): ----- 0.460 ----- -2.531 -2.005 ----- RESID 48 (F): 12.927 -0.285 ----- -1.869 -6.677 ----- RESID 49 (T): 1.576 -0.388 ----- -2.431 -4.641 ----- RESID 50 (R): -1.979 -1.758 ----- -2.831 -1.401 ----- RESID 51 (E): 4.453 0.010 ----- -2.854 -4.357 ----- RESID 52 (K): -1.215 -0.303 ----- -2.567 -2.389 ----- RESID 53 (W): -5.890 -0.297 ----- -2.350 -2.114 ----- RESID 54 (A): 3.151 -0.194 ----- -3.394 -4.712 ----- RESID 55 (L): -0.459 -0.955 ----- -1.879 -3.246 ----- RESID 56 (L): 3.953 -0.053 ----- -2.101 -3.673 ----- RESID 57 (D): -2.854 -0.165 ----- -4.758 -1.802 ----- RESID 58 (E): -1.072 -0.186 ----- -3.454 -2.128 ----- RESID 59 (E): 0.842 -0.566 ----- -1.411 -2.701 ----- RESID 60 (T): 1.366 -0.657 ----- -1.440 -4.161 ----- RESID 61 (L): -3.379 -1.005 ----- -3.150 -2.014 ----- RESID 62 (K): -2.144 -0.273 ----- -2.373 -3.268 ----- RESID 63 (E): 2.851 -0.756 ----- -1.581 -2.456 ----- RESID 64 (G): -0.197 ----- ----- -1.954 ----- ----- RESID 65 (R): 0.550 0.176 ----- -2.286 -1.723 ----- RESID 66 (T): 3.964 -0.066 ----- -2.835 -2.570 ----- RESID 67 (T): 3.845 -0.100 ----- -2.398 -3.292 ----- RESID 68 (E): -1.043 -0.010 ----- -3.813 -2.680 ----- RESID 69 (E): 3.268 -0.202 ----- -2.272 -2.926 ----- RESID 70 (E): 0.872 -0.308 ----- -1.746 -3.645 ----- RESID 71 (G): -1.386 ----- ----- -2.607 ----- ----- RESID 72 (G): 3.563 ----- ----- -2.779 ----- ----- RESID 73 (T): -0.273 0.208 ----- -3.692 -0.601 ----- RESID 74 (Y): 2.729 0.186 ----- -1.537 -1.046 ----- RESID 75 (I): 3.146 0.355 ----- -2.436 -3.439 ----- RESID 76 (S): 1.113 0.344 ----- -4.033 -2.276 ----- RESID 77 (H): -1.762 -0.111 ----- -2.950 -4.383 ----- RESID 78 (F): 3.138 0.033 ----- -0.650 -4.851 ----- RESID 79 (T): 5.980 -0.252 ----- -1.888 -5.314 ----- RESID 80 (V): -0.827 -0.065 ----- -2.118 -1.970 ----- RESID 81 (N): 2.770 -0.007 ----- -3.864 -2.624 ----- RESID 82 (E): -2.966 -0.041 ----- -1.131 -4.748 ----- RESID 83 (P): ----- -0.321 ----- -0.919 -2.828 ----- RESID 84 (A): -2.431 0.488 ----- -4.137 -2.646 ----- RESID 85 (H): 0.800 0.560 ----- -2.698 -0.835 ----- RESID 86 (K): 1.365 0.409 ----- -4.101 -0.218 ----- RESID 87 (E): 3.404 0.510 ----- -2.861 -3.842 ----- RESID 88 (F): 6.107 -0.390 ----- -4.343 -2.008 ----- RESID 89 (E): -1.091 0.145 ----- -3.697 -1.575 ----- RESID 90 (A): -3.794 0.097 ----- -2.691 -1.139 ----- RESID 91 (G): -1.673 ----- ----- -2.766 ----- ----- RESID 92 (Y): -0.736 -0.400 ----- -4.221 -2.944 ----- RESID 93 (D): -0.814 -0.046 ----- -3.269 -2.663 ----- RESID 94 (E): 1.523 -0.124 ----- -2.393 -3.348 ----- RESID 95 (S): 0.078 0.038 ----- -3.027 -2.946 ----- RESID 96 (E): 1.116 -0.201 ----- -2.155 -3.540 ----- RESID 97 (P): ----- -0.142 ----- -1.778 -2.686 ----- RESID 98 (S): 3.763 -0.261 ----- -0.673 -3.199 ----- RESID 99 (L): -1.158 0.064 ----- -2.554 -0.286 ----- RESID 100 (R): -1.898 0.092 ----- -2.654 -2.840 ----- RESID 101 (V): -2.103 -0.007 ----- -2.537 -1.833 ----- RESID 102 (V): -0.254 0.380 ----- -3.151 -2.417 ----- RESID 103 (F): 0.389 0.939 ----- -4.344 -1.323 ----- RESID 104 (E): -1.911 0.025 ----- -2.068 -0.802 ----- RESID 105 (L): 1.219 -0.711 ----- -2.471 -2.980 ----- RESID 106 (T): 0.242 -0.198 ----- -2.719 -2.235 ----- RESID 107 (D): 3.168 -0.119 ----- -2.335 -3.487 ----- RESID 108 (G): -1.210 ----- ----- -1.504 ----- ----- RESID 109 (K): 1.760 -0.339 ----- -1.696 -0.482 ----- RESID 110 (W): -2.100 -0.613 ----- -1.976 -4.600 ----- RESID 111 (Y): -6.254 0.214 ----- -2.834 -0.202 ----- RESID 112 (V): -3.433 0.165 ----- -5.770 -1.335 ----- RESID 113 (T): -0.829 0.078 ----- -3.256 -3.930 ----- RESID 114 (D): -0.744 0.307 ----- -2.275 -2.646 ----- RESID 115 (C): 1.080 0.278 ----- -3.373 -2.067 ----- RESID 116 (Y): 1.845 -0.064 ----- -2.729 -3.599 ----- RESID 117 (N): 3.371 -0.246 ----- -2.464 -1.816 ----- RESID 118 (D): 4.830 -0.312 ----- -2.312 -2.150 ----- RESID 119 (W): 4.174 -0.209 ----- 0.953 -2.045 ----- RESID 120 (Y): 1.424 0.060 ----- ----- -2.428 ----- RESID 121 (N): -3.117 -0.370 ----- -1.889 -2.442 ----- RESID 122 (F): -2.478 0.380 ----- -3.860 -2.350 ----- RESID 123 (D): -1.067 -0.071 ----- -3.599 -3.014 ----- RESID 124 (L): 4.952 -0.550 ----- 0.168 -2.086 ----- RESID 125 (P): ----- -0.121 ----- -2.179 -2.844 ----- RESID 126 (I): 1.928 0.049 ----- -1.894 -1.687 ----- RESID 127 (N): -1.045 0.002 ----- -3.301 -3.705 ----- RESID 128 (E): 0.891 0.063 ----- -2.427 -2.824 ----- RESID 129 (L): 2.729 -0.193 ----- -0.924 -3.424 ----- RESID 130 (E): 0.194 -0.312 ----- -0.722 -3.622 ----- RESID 131 (E): -1.047 -0.278 ----- -2.612 -3.898 ----- RESID 132 (T): 2.743 0.264 ----- -1.475 -3.662 ----- RESID 133 (I): 1.610 -0.359 ----- -1.832 -1.774 ----- RESID 134 (Q): -0.444 -0.237 ----- -2.179 -3.265 ----- RESID 135 (A): 1.503 -0.056 ----- -2.013 -3.071 ----- RESID 136 (V): 5.741 0.111 ----- -2.126 -2.258 ----- RESID 137 (Q): 1.333 -0.193 ----- -1.612 -4.299 ----- RESID 138 (E): -0.638 0.103 ----- -3.099 -2.982 ----- RESID 139 (E): 3.537 0.117 ----- -2.575 -3.199 ----- RESID 140 (N): 1.322 -0.141 ----- -3.548 -4.062 ----- RESID 141 (K): 0.505 -0.083 ----- -2.456 -2.472 ----- RESID 142 (A): -1.584 -0.031 ----- -2.345 -3.033 ----- RESID 143 (F): 0.271 -0.198 ----- -2.566 -3.367 ----- RESID 144 (E): 0.080 -0.505 ----- -2.270 -1.989 ----- RESID 145 (E): -3.523 -0.230 ----- -2.575 -2.667 ----- RESID 146 (L): -0.592 -0.316 ----- -2.228 -2.389 ----- RESID 147 (H): -2.798 0.132 ----- -4.524 -4.941 ----- DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 140 Average Difference: -0.360 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 140 Average Difference: 0.117 +/- 0.341 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: 2.726 ppm Count: 145 Average Difference: 2.485 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 2.914 ppm Count: 140 Average Difference: 2.658 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 122.933 0.741 RESID 2 (A): HA 4.262 4.262 5.105 -0.843 RESID 2 (A): CA 49.905 49.905 51.969 -2.064 RESID 2 (A): CB 16.707 16.707 20.760 -4.053 RESID 3 (E): N 120.007 120.007 122.354 -2.347 RESID 3 (E): HA 4.182 4.182 4.450 -0.268 RESID 3 (E): CA 53.993 53.993 56.341 -2.348 RESID 3 (E): CB 27.379 27.379 30.402 -3.023 RESID 4 (E): N 121.709 121.709 122.397 -0.688 RESID 4 (E): HA 4.288 4.288 4.632 -0.344 RESID 4 (E): CA 53.126 53.126 55.228 -2.102 RESID 4 (E): CB 28.453 28.453 31.071 -2.618 RESID 5 (E): N 124.201 124.201 121.045 3.156 RESID 5 (E): HA 4.069 4.069 4.351 -0.282 RESID 5 (E): CA 54.491 54.491 56.891 -2.400 RESID 5 (E): CB 30.450 30.450 30.775 -0.325 RESID 6 (D): N 127.838 127.838 120.786 7.052 RESID 6 (D): HA 4.667 4.667 4.833 -0.166 RESID 6 (D): CA 51.768 51.768 52.439 -0.671 RESID 6 (D): CB 40.407 40.407 41.446 -1.039 RESID 7 (F): N 129.423 129.423 122.641 6.782 RESID 7 (F): HA 3.372 3.372 3.320 0.052 RESID 7 (F): CA 60.165 60.165 59.515 0.650 RESID 7 (F): CB 36.506 36.506 38.299 -1.793 RESID 8 (K): N 117.736 117.736 119.509 -1.773 RESID 8 (K): HA 3.485 3.485 4.032 -0.547 RESID 8 (K): CA 57.322 57.322 58.966 -1.644 RESID 8 (K): CB 28.874 28.874 32.292 -3.418 RESID 9 (T): N 117.018 117.018 115.791 1.227 RESID 9 (T): HA 3.747 3.747 4.054 -0.307 RESID 9 (T): CA 63.682 63.682 66.074 -2.392 RESID 9 (T): CB 65.715 65.715 68.438 -2.723 RESID 10 (F): N 123.333 123.333 120.783 2.550 RESID 10 (F): HA 4.082 4.082 4.421 -0.339 RESID 10 (F): CA 57.766 57.766 59.108 -1.342 RESID 10 (F): CB 34.910 34.910 37.955 -3.045 RESID 11 (L): N 121.781 121.781 121.903 -0.122 RESID 11 (L): HA 2.811 2.811 3.636 -0.825 RESID 11 (L): CA 54.264 54.264 57.357 -3.093 RESID 11 (L): CB 38.576 38.576 41.036 -2.460 RESID 12 (Q): N 117.748 117.748 117.786 -0.038 RESID 12 (Q): HA 3.703 3.703 3.939 -0.236 RESID 12 (Q): CA 55.871 55.871 58.856 -2.985 RESID 12 (Q): CB 25.433 25.433 28.539 -3.106 RESID 13 (K): N 120.826 120.826 118.216 2.610 RESID 13 (K): HA 3.479 3.479 3.805 -0.326 RESID 13 (K): CA 56.725 56.725 58.933 -2.208 RESID 13 (K): CB 29.277 29.277 31.744 -2.467 RESID 14 (F): N 120.031 120.031 118.760 1.271 RESID 14 (F): HA 3.951 3.951 4.508 -0.557 RESID 14 (F): CA 59.834 59.834 60.534 -0.700 RESID 14 (F): CB 38.029 38.029 39.366 -1.337 RESID 15 (T): N 102.008 102.008 106.204 -4.196 RESID 15 (T): HA 4.125 4.125 4.691 -0.566 RESID 15 (T): CA 59.674 59.674 61.842 -2.168 RESID 15 (T): CB 67.186 67.186 70.184 -2.998 RESID 16 (S): N 111.888 111.888 116.017 -4.129 RESID 16 (S): HA 4.149 4.149 5.124 -0.975 RESID 16 (S): CA 55.591 55.591 58.010 -2.419 RESID 16 (S): CB 62.059 62.059 64.294 -2.235 RESID 17 (S): N 115.534 115.534 116.777 -1.243 RESID 17 (S): HA 4.593 4.593 4.906 -0.313 RESID 17 (S): CA 53.397 53.397 58.269 -4.872 RESID 17 (S): CB 61.210 61.210 64.503 -3.293 RESID 18 (A): N 133.743 133.743 130.757 2.986 RESID 18 (A): HA 3.910 3.910 4.116 -0.206 RESID 18 (A): CA 52.774 52.774 55.855 -3.081 RESID 18 (A): CB 17.629 17.629 19.154 -1.525 RESID 19 (S): N 111.663 111.663 114.538 -2.875 RESID 19 (S): HA 4.226 4.226 4.364 -0.138 RESID 19 (S): CA 58.790 58.790 62.355 -3.565 RESID 19 (S): CB 59.603 59.603 63.016 -3.413 RESID 20 (F): N 124.209 124.209 123.087 1.122 RESID 20 (F): HA 4.178 4.178 4.214 -0.036 RESID 20 (F): CA 58.727 58.727 60.780 -2.053 RESID 20 (F): CB 36.641 36.641 39.070 -2.429 RESID 21 (Q): N 122.127 122.127 119.050 3.077 RESID 21 (Q): HA 3.329 3.329 3.569 -0.240 RESID 21 (Q): CA 57.559 57.559 59.388 -1.829 RESID 21 (Q): CB 24.851 24.851 28.187 -3.336 RESID 22 (Y): N 113.029 113.029 118.543 -5.514 RESID 22 (Y): HA 4.001 4.001 3.940 0.061 RESID 22 (Y): CA 59.862 59.862 60.623 -0.761 RESID 22 (Y): CB 36.171 36.171 38.046 -1.875 RESID 23 (S): N 113.015 113.015 113.621 -0.606 RESID 23 (S): HA 4.448 4.448 4.295 0.153 RESID 23 (S): CA 57.971 57.971 61.040 -3.069 RESID 23 (S): CB 60.566 60.566 62.868 -2.302 RESID 24 (R): N 121.083 121.083 120.367 0.716 RESID 24 (R): HA 4.618 4.618 4.539 0.079 RESID 24 (R): CA 50.270 50.270 55.615 -5.345 RESID 24 (R): CB 27.106 27.106 31.090 -3.985 RESID 25 (I): N 118.505 118.505 119.915 -1.410 RESID 25 (I): HA 4.285 4.285 4.538 -0.254 RESID 25 (I): CA 57.702 57.702 60.445 -2.743 RESID 25 (I): CB 37.212 37.212 40.647 -3.435 RESID 26 (K): N 128.193 128.193 126.397 1.796 RESID 26 (K): HA 4.215 4.215 4.278 -0.063 RESID 26 (K): CA 51.924 51.924 56.544 -4.620 RESID 26 (K): CB 28.959 28.959 34.066 -5.107 RESID 27 (F): N 120.181 120.181 118.166 2.015 RESID 27 (F): HA 4.418 4.418 5.027 -0.609 RESID 27 (F): CA 54.199 54.199 54.459 -0.260 RESID 27 (F): CB 37.893 37.893 39.342 -1.449 RESID 28 (P): HA 4.837 4.837 5.004 -0.167 RESID 28 (P): CA 59.214 59.214 62.675 -3.461 RESID 28 (P): CB 31.351 31.351 33.466 -2.115 RESID 29 (L): N 119.900 119.900 120.098 -0.198 RESID 29 (L): HA 4.161 4.161 4.536 -0.375 RESID 29 (L): CA 52.321 52.321 54.075 -1.754 RESID 29 (L): CB 38.895 38.895 43.203 -4.308 RESID 30 (K): N 118.355 118.355 119.806 -1.451 RESID 30 (K): HA 3.898 3.898 4.270 -0.372 RESID 30 (K): CA 57.617 57.617 58.141 -0.524 RESID 30 (K): CB 30.548 30.548 32.852 -2.304 RESID 31 (S): N 115.800 115.800 115.622 0.178 RESID 31 (S): HA 4.955 4.955 4.869 0.086 RESID 31 (S): CA 53.576 53.576 55.245 -1.669 RESID 31 (S): CB 58.994 58.994 63.650 -4.656 RESID 32 (P): HA 4.838 4.838 4.635 0.203 RESID 32 (P): CA 59.702 59.702 62.776 -3.074 RESID 32 (P): CB 30.240 30.240 32.653 -2.413 RESID 33 (I): N 121.187 121.187 124.980 -3.793 RESID 33 (I): HA 4.159 4.159 4.105 0.054 RESID 33 (I): CA 59.546 59.546 61.983 -2.437 RESID 33 (I): CB 37.204 37.204 37.644 -0.440 RESID 34 (A): N 131.192 131.192 131.211 -0.019 RESID 34 (A): HA 5.175 5.175 4.993 0.182 RESID 34 (A): CA 48.478 48.478 50.992 -2.514 RESID 34 (A): CB 18.696 18.696 20.189 -1.494 RESID 35 (L): N 121.586 121.586 124.041 -2.455 RESID 35 (L): HA 4.931 4.931 4.562 0.369 RESID 35 (L): CA 50.371 50.371 52.197 -1.826 RESID 35 (L): CB 43.103 43.103 45.297 -2.194 RESID 36 (L): N 121.259 121.259 117.899 3.360 RESID 36 (L): HA 4.667 4.667 4.838 -0.171 RESID 36 (L): CA 51.624 51.624 52.976 -1.352 RESID 36 (L): CB 41.877 41.877 43.545 -1.668 RESID 37 (K): N 119.341 119.341 121.418 -2.077 RESID 37 (K): HA 4.308 4.308 4.048 0.260 RESID 37 (K): CA 54.143 54.143 56.260 -2.117 RESID 37 (K): CB 31.174 31.174 32.833 -1.659 RESID 38 (D): N 119.720 119.720 118.492 1.228 RESID 38 (D): HA 4.298 4.298 4.443 -0.145 RESID 38 (D): CA 53.519 53.519 56.004 -2.485 RESID 38 (D): CB 37.584 37.584 40.613 -3.029 RESID 39 (D): N 116.408 116.408 117.720 -1.312 RESID 39 (D): HA 4.361 4.361 4.809 -0.448 RESID 39 (D): CA 51.506 51.506 52.782 -1.276 RESID 39 (D): CB 37.297 37.297 40.899 -3.602 RESID 40 (G): N 108.598 108.598 110.590 -1.992 RESID 40 (G): CA 43.584 43.584 46.362 -2.778 RESID 41 (E): N 117.861 117.861 125.524 -7.663 RESID 41 (E): HA 4.450 4.450 4.517 -0.067 RESID 41 (E): CA 54.511 54.511 55.194 -0.683 RESID 41 (E): CB 30.945 30.945 29.279 1.666 RESID 42 (T): N 119.928 119.928 114.931 4.997 RESID 42 (T): HA 4.194 4.194 4.635 -0.441 RESID 42 (T): CA 60.176 60.176 60.288 -0.112 RESID 42 (T): CB 66.163 66.163 71.328 -5.165 RESID 43 (E): N 125.102 125.102 121.771 3.331 RESID 43 (E): HA 4.893 4.893 4.398 0.495 RESID 43 (E): CA 53.090 53.090 55.910 -2.820 RESID 43 (E): CB 29.061 29.061 30.618 -1.557 RESID 44 (Q): N 124.959 124.959 121.427 3.532 RESID 44 (Q): HA 4.462 4.462 4.732 -0.270 RESID 44 (Q): CA 52.126 52.126 54.886 -2.760 RESID 44 (Q): CB 29.176 29.176 31.949 -2.773 RESID 45 (T): N 113.767 113.767 111.700 2.067 RESID 45 (T): HA 5.634 5.634 5.321 0.313 RESID 45 (T): CA 56.385 56.385 61.387 -5.002 RESID 45 (T): CB 68.822 68.822 71.326 -2.505 RESID 46 (F): N 120.057 120.057 122.506 -2.449 RESID 46 (F): HA 4.805 4.805 4.941 -0.136 RESID 46 (F): CA 51.951 51.951 55.122 -3.171 RESID 46 (F): CB 38.493 38.493 42.628 -4.135 RESID 47 (P): HA 4.373 4.373 4.499 -0.126 RESID 47 (P): CA 60.066 60.066 62.791 -2.725 RESID 47 (P): CB 29.969 29.969 31.715 -1.746 RESID 48 (F): N 129.118 129.118 127.970 1.148 RESID 48 (F): HA 4.716 4.716 4.559 0.157 RESID 48 (F): CA 53.642 53.642 55.050 -1.408 RESID 48 (F): CB 34.495 34.495 38.483 -3.988 RESID 49 (T): N 113.109 113.109 117.856 -4.747 RESID 49 (T): HA 4.297 4.297 4.612 -0.315 RESID 49 (T): CA 58.197 58.197 61.035 -2.838 RESID 49 (T): CB 66.854 66.854 70.307 -3.453 RESID 50 (R): N 119.044 119.044 119.485 -0.441 RESID 50 (R): HA 2.456 2.456 4.193 -1.737 RESID 50 (R): CA 56.521 56.521 59.072 -2.551 RESID 50 (R): CB 28.315 28.315 29.735 -1.420 RESID 51 (E): N 120.630 120.630 117.049 3.581 RESID 51 (E): HA 4.196 4.196 4.127 0.069 RESID 51 (E): CA 54.701 54.701 56.846 -2.145 RESID 51 (E): CB 24.324 24.324 28.456 -4.132 RESID 52 (K): N 115.141 115.141 111.745 3.396 RESID 52 (K): HA 4.292 4.292 4.476 -0.184 RESID 52 (K): CA 53.187 53.187 55.793 -2.606 RESID 52 (K): CB 31.194 31.194 32.474 -1.280 RESID 53 (W): N 117.588 117.588 124.839 -7.251 RESID 53 (W): HA 4.282 4.282 4.823 -0.541 RESID 53 (W): CA 56.561 56.561 59.498 -2.938 RESID 53 (W): CB 28.574 28.574 30.731 -2.157 RESID 54 (A): N 131.231 131.231 126.809 4.422 RESID 54 (A): HA 4.222 4.222 4.410 -0.188 RESID 54 (A): CA 47.138 47.138 50.203 -3.065 RESID 54 (A): CB 16.566 16.566 20.854 -4.288 RESID 55 (L): N 122.229 122.229 125.417 -3.188 RESID 55 (L): HA 3.636 3.636 4.255 -0.619 RESID 55 (L): CA 52.591 52.591 54.258 -1.667 RESID 55 (L): CB 38.885 38.885 41.563 -2.678 RESID 56 (L): N 124.239 124.239 125.881 -1.642 RESID 56 (L): HA 4.376 4.376 4.213 0.163 RESID 56 (L): CA 51.116 51.116 53.819 -2.703 RESID 56 (L): CB 42.152 42.152 42.973 -0.821 RESID 57 (D): N 118.843 118.843 121.857 -3.014 RESID 57 (D): HA 4.780 4.780 5.065 -0.285 RESID 57 (D): CA 48.825 48.825 52.188 -3.363 RESID 57 (D): CB 40.656 40.656 43.917 -3.261 RESID 58 (E): N 118.066 118.066 120.067 -2.001 RESID 58 (E): HA 3.732 3.732 4.176 -0.444 RESID 58 (E): CA 56.148 56.148 59.438 -3.290 RESID 58 (E): CB 27.179 27.179 30.072 -2.893 RESID 59 (E): N 116.745 116.745 118.014 -1.269 RESID 59 (E): HA 3.867 3.867 4.252 -0.385 RESID 59 (E): CA 55.484 55.484 58.928 -3.444 RESID 59 (E): CB 26.612 26.612 29.387 -2.776 RESID 60 (T): N 116.240 116.240 114.981 1.259 RESID 60 (T): HA 3.840 3.840 4.197 -0.357 RESID 60 (T): CA 63.401 63.401 65.575 -2.174 RESID 60 (T): CB 65.583 65.583 68.717 -3.134 RESID 61 (L): N 119.699 119.699 121.731 -2.032 RESID 61 (L): HA 3.711 3.711 3.679 0.032 RESID 61 (L): CA 50.367 50.367 53.365 -2.998 RESID 61 (L): CB 37.650 37.650 39.527 -1.877 RESID 62 (K): N 119.750 119.750 121.080 -1.330 RESID 62 (K): HA 4.357 4.357 4.746 -0.389 RESID 62 (K): CA 52.658 52.658 54.798 -2.140 RESID 62 (K): CB 32.102 32.102 35.827 -3.725 RESID 63 (E): N 123.316 123.316 120.680 2.636 RESID 63 (E): HA 4.298 4.298 4.700 -0.402 RESID 63 (E): CA 53.975 53.975 55.770 -1.795 RESID 63 (E): CB 28.396 28.396 30.931 -2.535 RESID 64 (G): N 111.768 111.768 110.165 1.603 RESID 64 (G): CA 43.464 43.464 44.549 -1.085 RESID 65 (R): N 119.868 119.868 120.096 -0.228 RESID 65 (R): HA 5.097 5.097 5.115 -0.018 RESID 65 (R): CA 52.906 52.906 55.198 -2.292 RESID 65 (R): CB 30.411 30.411 32.719 -2.308 RESID 66 (T): N 119.750 119.750 116.756 2.994 RESID 66 (T): HA 4.633 4.633 4.757 -0.124 RESID 66 (T): CA 58.475 58.475 61.164 -2.689 RESID 66 (T): CB 68.567 68.567 71.125 -2.558 RESID 67 (T): N 120.448 120.448 115.955 4.493 RESID 67 (T): HA 4.693 4.693 5.225 -0.532 RESID 67 (T): CA 59.214 59.214 60.328 -1.115 RESID 67 (T): CB 67.414 67.414 70.288 -2.874 RESID 68 (E): N 125.400 125.400 122.069 3.331 RESID 68 (E): HA 4.387 4.387 4.635 -0.248 RESID 68 (E): CA 52.859 52.859 54.711 -1.852 RESID 68 (E): CB 28.036 28.036 31.793 -3.756 RESID 69 (E): N 123.427 123.427 120.907 2.520 RESID 69 (E): HA 4.000 4.000 4.217 -0.217 RESID 69 (E): CA 56.050 56.050 58.474 -2.424 RESID 69 (E): CB 27.102 27.102 29.856 -2.754 RESID 70 (E): N 117.356 117.356 117.322 0.034 RESID 70 (E): HA 4.162 4.162 4.424 -0.262 RESID 70 (E): CA 54.531 54.531 56.073 -1.542 RESID 70 (E): CB 26.435 26.435 29.844 -3.409 RESID 71 (G): N 107.407 107.407 109.646 -2.239 RESID 71 (G): CA 42.704 42.704 44.734 -2.030 RESID 72 (G): N 109.557 109.557 109.219 0.338 RESID 72 (G): CA 42.340 42.340 44.582 -2.242 RESID 73 (T): N 118.184 118.184 116.320 1.864 RESID 73 (T): HA 4.857 4.857 5.132 -0.275 RESID 73 (T): CA 59.730 59.730 62.154 -2.424 RESID 73 (T): CB 67.574 67.574 70.603 -3.029 RESID 74 (Y): N 131.149 131.149 128.658 2.491 RESID 74 (Y): HA 4.168 4.168 3.869 0.299 RESID 74 (Y): CA 55.312 55.312 56.143 -0.831 RESID 74 (Y): CB 37.758 37.758 40.575 -2.817 RESID 75 (I): N 129.048 129.048 124.584 4.464 RESID 75 (I): HA 4.448 4.448 4.235 0.213 RESID 75 (I): CA 57.779 57.779 59.731 -1.952 RESID 75 (I): CB 38.479 38.479 41.968 -3.489 RESID 76 (S): N 121.904 121.904 118.421 3.483 RESID 76 (S): HA 5.030 5.030 4.774 0.256 RESID 76 (S): CA 53.413 53.413 57.202 -3.789 RESID 76 (S): CB 61.927 61.927 64.864 -2.937 RESID 77 (H): N 118.440 118.440 118.846 -0.406 RESID 77 (H): HA 5.014 5.014 4.953 0.061 RESID 77 (H): CA 50.688 50.688 53.578 -2.890 RESID 77 (H): CB 27.929 27.929 32.994 -5.065 RESID 78 (F): N 120.652 120.652 119.474 1.178 RESID 78 (F): HA 5.173 5.173 4.689 0.484 RESID 78 (F): CA 56.232 56.232 58.799 -2.567 RESID 78 (F): CB 35.559 35.559 39.589 -4.029 RESID 79 (T): N 117.865 117.865 115.016 2.849 RESID 79 (T): HA 3.776 3.776 4.293 -0.517 RESID 79 (T): CA 59.561 59.561 62.119 -2.558 RESID 79 (T): CB 64.685 64.685 69.237 -4.552 RESID 80 (V): N 121.160 121.160 120.364 0.796 RESID 80 (V): HA 4.068 4.068 4.303 -0.235 RESID 80 (V): CA 59.899 59.899 61.256 -1.357 RESID 80 (V): CB 32.895 32.895 35.553 -2.658 RESID 81 (N): N 128.181 128.181 122.587 5.594 RESID 81 (N): HA 4.875 4.875 4.789 0.086 RESID 81 (N): CA 49.074 49.074 53.341 -4.267 RESID 81 (N): CB 36.209 36.209 39.152 -2.943 RESID 82 (E): N 121.769 121.769 122.753 -0.984 RESID 82 (E): HA 4.781 4.781 4.944 -0.163 RESID 82 (E): CA 51.861 51.861 53.051 -1.190 RESID 82 (E): CB 27.038 27.038 30.587 -3.549 RESID 83 (P): HA 4.209 4.209 4.404 -0.195 RESID 83 (P): CA 63.451 63.451 65.198 -1.747 RESID 83 (P): CB 29.466 29.466 31.972 -2.506 RESID 84 (A): N 113.294 113.294 117.041 -3.747 RESID 84 (A): HA 4.676 4.676 4.080 0.596 RESID 84 (A): CA 47.925 47.925 51.336 -3.411 RESID 84 (A): CB 17.610 17.610 19.979 -2.369 RESID 85 (H): N 119.622 119.622 118.310 1.312 RESID 85 (H): HA 5.579 5.579 5.782 -0.203 RESID 85 (H): CA 52.829 52.829 55.003 -2.174 RESID 85 (H): CB 28.755 28.755 32.431 -3.675 RESID 86 (K): N 124.978 124.978 124.866 0.112 RESID 86 (K): HA 5.010 5.010 4.825 0.185 RESID 86 (K): CA 51.323 51.323 55.085 -3.762 RESID 86 (K): CB 34.290 34.290 37.411 -3.121 RESID 87 (E): N 119.737 119.737 119.383 0.354 RESID 87 (E): HA 5.601 5.601 5.171 0.430 RESID 87 (E): CA 52.704 52.704 54.891 -2.187 RESID 87 (E): CB 29.281 29.281 34.133 -4.852 RESID 88 (F): N 125.272 125.272 122.857 2.415 RESID 88 (F): HA 4.715 4.715 4.421 0.294 RESID 88 (F): CA 53.663 53.663 56.565 -2.902 RESID 88 (F): CB 41.463 41.463 40.340 1.123 RESID 89 (E): N 125.171 125.171 126.774 -1.603 RESID 89 (E): HA 5.310 5.310 4.804 0.506 RESID 89 (E): CA 51.795 51.795 56.243 -4.448 RESID 89 (E): CB 32.550 32.550 31.898 0.651 RESID 90 (A): N 123.704 123.704 124.454 -0.750 RESID 90 (A): HA 5.367 5.367 4.683 0.684 RESID 90 (A): CA 46.881 46.881 51.175 -4.294 RESID 90 (A): CB 21.262 21.262 22.521 -1.260 RESID 91 (G): N 106.808 106.808 105.459 1.349 RESID 91 (G): CA 43.188 43.188 45.842 -2.654 RESID 92 (Y): N 118.939 118.939 119.685 -0.746 RESID 92 (Y): HA 4.733 4.733 5.215 -0.482 RESID 92 (Y): CA 54.409 54.409 59.051 -4.642 RESID 92 (Y): CB 36.373 36.373 39.441 -3.068 RESID 93 (D): N 121.558 121.558 120.389 1.169 RESID 93 (D): HA 4.314 4.314 4.532 -0.218 RESID 93 (D): CA 52.738 52.738 55.024 -2.286 RESID 93 (D): CB 39.069 39.069 42.120 -3.050 RESID 94 (E): N 119.338 119.338 118.779 0.559 RESID 94 (E): HA 3.931 3.931 4.074 -0.143 RESID 94 (E): CA 55.269 55.269 57.969 -2.700 RESID 94 (E): CB 25.439 25.439 29.341 -3.902 RESID 95 (S): N 113.672 113.672 113.510 0.162 RESID 95 (S): HA 4.725 4.725 4.582 0.143 RESID 95 (S): CA 54.583 54.583 57.449 -2.866 RESID 95 (S): CB 62.698 62.698 65.424 -2.727 RESID 96 (E): N 122.863 122.863 121.926 0.937 RESID 96 (E): HA 4.432 4.432 4.811 -0.379 RESID 96 (E): CA 52.332 52.332 53.853 -1.521 RESID 96 (E): CB 26.104 26.104 30.424 -4.320 RESID 97 (P): HA 4.389 4.389 4.587 -0.198 RESID 97 (P): CA 61.454 61.454 63.040 -1.586 RESID 97 (P): CB 29.668 29.668 32.849 -3.180 RESID 98 (S): N 118.366 118.366 112.599 5.767 RESID 98 (S): HA 4.615 4.615 4.883 -0.268 RESID 98 (S): CA 57.502 57.502 58.943 -1.441 RESID 98 (S): CB 61.792 61.792 66.089 -4.297 RESID 99 (L): N 121.485 121.485 121.871 -0.386 RESID 99 (L): HA 5.180 5.180 4.925 0.255 RESID 99 (L): CA 51.593 51.593 54.171 -2.578 RESID 99 (L): CB 43.908 43.908 44.097 -0.189 RESID 100 (R): N 125.811 125.811 125.954 -0.143 RESID 100 (R): HA 5.758 5.758 4.650 1.108 RESID 100 (R): CA 52.224 52.224 56.209 -3.985 RESID 100 (R): CB 31.740 31.740 31.656 0.084 RESID 101 (V): N 124.952 124.952 123.710 1.242 RESID 101 (V): HA 4.517 4.517 4.615 -0.098 RESID 101 (V): CA 59.407 59.407 60.222 -0.815 RESID 101 (V): CB 33.087 33.087 35.584 -2.497 RESID 102 (V): N 126.668 126.668 122.455 4.213 RESID 102 (V): HA 4.526 4.526 4.868 -0.342 RESID 102 (V): CA 59.611 59.611 60.864 -1.252 RESID 102 (V): CB 30.749 30.749 35.480 -4.731 RESID 103 (F): N 124.322 124.322 123.087 1.235 RESID 103 (F): HA 5.837 5.837 5.270 0.567 RESID 103 (F): CA 52.830 52.830 56.831 -4.001 RESID 103 (F): CB 40.252 40.252 43.801 -3.549 RESID 104 (E): N 120.891 120.891 121.042 -0.151 RESID 104 (E): HA 5.198 5.198 5.444 -0.246 RESID 104 (E): CA 52.919 52.919 54.459 -1.540 RESID 104 (E): CB 32.665 32.665 34.440 -1.775 RESID 105 (L): N 127.838 127.838 123.611 4.227 RESID 105 (L): HA 3.930 3.930 4.944 -1.014 RESID 105 (L): CA 50.966 50.966 53.069 -2.103 RESID 105 (L): CB 39.839 39.839 44.721 -4.882 RESID 106 (T): N 123.343 123.343 120.683 2.660 RESID 106 (T): HA 4.314 4.314 4.651 -0.337 RESID 106 (T): CA 59.122 59.122 61.868 -2.746 RESID 106 (T): CB 68.330 68.330 71.938 -3.607 RESID 107 (D): N 128.035 128.035 125.285 2.750 RESID 107 (D): HA 4.167 4.167 4.291 -0.124 RESID 107 (D): CA 52.595 52.595 54.954 -2.359 RESID 107 (D): CB 37.152 37.152 40.387 -3.235 RESID 108 (G): N 101.908 101.908 102.093 -0.185 RESID 108 (G): CA 43.613 43.613 45.649 -2.036 RESID 109 (K): N 120.810 120.810 119.455 1.355 RESID 109 (K): HA 4.453 4.453 4.789 -0.336 RESID 109 (K): CA 51.965 51.965 54.569 -2.604 RESID 109 (K): CB 34.435 34.435 34.428 0.007 RESID 110 (W): N 120.865 120.865 123.462 -2.597 RESID 110 (W): HA 4.270 4.270 5.301 -1.031 RESID 110 (W): CA 54.864 54.864 57.070 -2.206 RESID 110 (W): CB 25.142 25.142 31.791 -6.649 RESID 111 (Y): N 114.452 114.452 112.769 1.683 RESID 111 (Y): HA 5.183 5.183 5.299 -0.116 RESID 111 (Y): CA 53.665 53.665 56.747 -3.082 RESID 111 (Y): CB 40.644 40.644 40.253 0.391 RESID 112 (V): N 120.454 120.454 121.182 -0.728 RESID 112 (V): HA 4.283 4.283 4.339 -0.056 RESID 112 (V): CA 57.745 57.745 62.160 -4.415 RESID 112 (V): CB 30.303 30.303 32.907 -2.604 RESID 113 (T): N 114.151 114.151 114.698 -0.547 RESID 113 (T): HA 4.544 4.544 4.616 -0.072 RESID 113 (T): CA 57.806 57.806 60.775 -2.969 RESID 113 (T): CB 66.437 66.437 69.494 -3.057 RESID 114 (D): N 119.295 119.295 121.360 -2.065 RESID 114 (D): HA 5.159 5.159 5.053 0.106 RESID 114 (D): CA 51.066 51.066 53.964 -2.898 RESID 114 (D): CB 41.002 41.002 44.800 -3.798 RESID 115 (C): N 121.495 121.495 116.690 4.805 RESID 115 (C): HA 5.385 5.385 5.065 0.320 RESID 115 (C): CA 54.221 54.221 56.527 -2.306 RESID 115 (C): CB 28.511 28.511 30.950 -2.439 RESID 116 (Y): N 127.613 127.613 126.521 1.092 RESID 116 (Y): HA 4.899 4.899 4.834 0.065 RESID 116 (Y): CA 55.090 55.090 58.643 -3.553 RESID 116 (Y): CB 39.100 39.100 41.572 -2.472 RESID 117 (N): N 126.273 126.273 120.679 5.594 RESID 117 (N): HA 4.670 4.670 5.065 -0.395 RESID 117 (N): CA 49.626 49.626 52.415 -2.789 RESID 117 (N): CB 39.486 39.486 42.104 -2.618 RESID 118 (D): N 124.842 124.842 118.294 6.548 RESID 118 (D): HA 4.060 4.060 4.594 -0.534 RESID 118 (D): CA 53.561 53.561 55.333 -1.772 RESID 118 (D): CB 38.607 38.607 40.582 -1.975 RESID 119 (W): N 121.403 121.403 119.023 2.380 RESID 119 (W): HA 4.004 4.004 4.173 -0.169 RESID 119 (W): CA 58.514 58.514 58.142 0.372 RESID 119 (W): CB 27.109 27.109 29.252 -2.143 RESID 120 (Y): N 115.842 115.842 116.351 -0.509 RESID 120 (Y): HA 4.808 4.808 4.654 0.154 RESID 120 (Y): CB 34.971 34.971 37.746 -2.775 RESID 121 (N): N 115.229 115.229 118.591 -3.362 RESID 121 (N): HA 4.825 4.825 4.832 -0.007 RESID 121 (N): CA 50.580 50.580 51.965 -1.385 RESID 121 (N): CB 37.735 37.735 39.823 -2.088 RESID 122 (F): N 116.514 116.514 118.354 -1.840 RESID 122 (F): HA 4.692 4.692 4.378 0.314 RESID 122 (F): CA 56.903 56.903 59.376 -2.473 RESID 122 (F): CB 37.008 37.008 39.316 -2.308 RESID 123 (D): N 116.397 116.397 120.346 -3.949 RESID 123 (D): HA 4.629 4.629 4.740 -0.111 RESID 123 (D): CA 51.135 51.135 53.644 -2.509 RESID 123 (D): CB 38.284 38.284 39.787 -1.503 RESID 124 (L): N 127.948 127.948 122.310 5.638 RESID 124 (L): HA 4.380 4.380 4.719 -0.339 RESID 124 (L): CA 50.866 50.866 51.929 -1.063 RESID 124 (L): CB 40.630 40.630 42.866 -2.236 RESID 125 (P): HA 4.526 4.526 4.740 -0.214 RESID 125 (P): CA 59.738 59.738 61.700 -1.962 RESID 125 (P): CB 29.914 29.914 33.046 -3.132 RESID 126 (I): N 124.581 124.581 119.987 4.594 RESID 126 (I): HA 3.522 3.522 3.445 0.077 RESID 126 (I): CA 62.994 62.994 65.094 -2.100 RESID 126 (I): CB 35.641 35.641 37.465 -1.824 RESID 127 (N): N 115.351 115.351 116.539 -1.188 RESID 127 (N): HA 4.510 4.510 4.414 0.096 RESID 127 (N): CA 52.066 52.066 55.626 -3.560 RESID 127 (N): CB 34.765 34.765 38.380 -3.615 RESID 128 (E): N 117.871 117.871 116.874 0.997 RESID 128 (E): HA 4.580 4.580 4.521 0.059 RESID 128 (E): CA 53.200 53.200 55.556 -2.356 RESID 128 (E): CB 27.574 27.574 30.030 -2.456 RESID 129 (L): N 125.598 125.598 122.913 2.685 RESID 129 (L): HA 3.929 3.929 4.029 -0.100 RESID 129 (L): CA 56.888 56.888 58.638 -1.750 RESID 129 (L): CB 38.579 38.579 41.894 -3.315 RESID 130 (E): N 118.323 118.323 118.074 0.249 RESID 130 (E): HA 3.805 3.805 3.795 0.010 RESID 130 (E): CA 57.956 57.956 59.892 -1.936 RESID 130 (E): CB 25.754 25.754 29.104 -3.350 RESID 131 (E): N 119.505 119.505 118.995 0.510 RESID 131 (E): HA 4.003 4.003 4.108 -0.105 RESID 131 (E): CA 56.386 56.386 59.076 -2.690 RESID 131 (E): CB 26.260 26.260 29.459 -3.199 RESID 132 (T): N 120.951 120.951 117.430 3.521 RESID 132 (T): HA 4.446 4.446 4.103 0.343 RESID 132 (T): CA 65.573 65.573 67.049 -1.476 RESID 132 (T): CB 65.206 65.206 68.875 -3.669 RESID 133 (I): N 122.408 122.408 121.309 1.099 RESID 133 (I): HA 3.497 3.497 3.774 -0.277 RESID 133 (I): CA 62.995 62.995 65.188 -2.193 RESID 133 (I): CB 35.865 35.865 37.480 -1.615 RESID 134 (Q): N 117.338 117.338 118.326 -0.988 RESID 134 (Q): HA 3.833 3.833 3.986 -0.153 RESID 134 (Q): CA 56.392 56.392 58.870 -2.478 RESID 134 (Q): CB 25.301 25.301 28.109 -2.808 RESID 135 (A): N 124.525 124.525 122.184 2.341 RESID 135 (A): HA 4.047 4.047 4.092 -0.045 RESID 135 (A): CA 52.691 52.691 55.010 -2.319 RESID 135 (A): CB 15.340 15.340 18.281 -2.941 RESID 136 (V): N 122.904 122.904 118.714 4.190 RESID 136 (V): HA 2.608 2.608 2.342 0.266 RESID 136 (V): CA 63.846 63.846 66.281 -2.435 RESID 136 (V): CB 28.638 28.638 30.815 -2.177 RESID 137 (Q): N 118.061 118.061 116.836 1.225 RESID 137 (Q): HA 3.927 3.927 3.970 -0.043 RESID 137 (Q): CA 55.968 55.968 57.715 -1.746 RESID 137 (Q): CB 24.495 24.495 27.590 -3.095 RESID 138 (E): N 120.790 120.790 119.756 1.034 RESID 138 (E): HA 4.045 4.045 4.030 0.015 RESID 138 (E): CA 56.867 56.867 59.611 -2.744 RESID 138 (E): CB 26.541 26.541 29.262 -2.721 RESID 139 (E): N 121.226 121.226 119.070 2.156 RESID 139 (E): HA 4.182 4.182 4.112 0.070 RESID 139 (E): CA 56.721 56.721 58.918 -2.197 RESID 139 (E): CB 25.841 25.841 29.460 -3.619 RESID 140 (N): N 120.529 120.529 118.350 2.179 RESID 140 (N): HA 4.458 4.458 4.446 0.012 RESID 140 (N): CA 52.297 52.297 55.664 -3.368 RESID 140 (N): CB 34.807 34.807 38.114 -3.307 RESID 141 (K): N 121.169 121.169 120.115 1.054 RESID 141 (K): HA 4.064 4.064 4.077 -0.013 RESID 141 (K): CA 56.993 56.993 59.620 -2.627 RESID 141 (K): CB 29.629 29.629 31.887 -2.258 RESID 142 (A): N 120.854 120.854 121.444 -0.590 RESID 142 (A): HA 4.168 4.168 4.163 0.005 RESID 142 (A): CA 52.204 52.204 54.500 -2.296 RESID 142 (A): CB 15.449 15.449 18.055 -2.606 RESID 143 (F): N 120.133 120.133 119.644 0.489 RESID 143 (F): HA 4.181 4.181 4.181 -0.000 RESID 143 (F): CA 58.667 58.667 60.639 -1.972 RESID 143 (F): CB 36.480 36.480 39.904 -3.425 RESID 144 (E): N 118.965 118.965 119.059 -0.094 RESID 144 (E): HA 3.785 3.785 4.013 -0.228 RESID 144 (E): CA 56.663 56.663 58.890 -2.227 RESID 144 (E): CB 27.140 27.140 29.219 -2.079 RESID 145 (E): N 116.830 116.830 119.227 -2.397 RESID 145 (E): HA 3.916 3.916 4.136 -0.220 RESID 145 (E): CA 56.276 56.276 58.696 -2.420 RESID 145 (E): CB 27.198 27.198 29.768 -2.570 RESID 146 (L): N 116.089 116.089 116.935 -0.846 RESID 146 (L): HA 4.031 4.031 4.388 -0.357 RESID 146 (L): CA 52.862 52.862 55.020 -2.158 RESID 146 (L): CB 40.904 40.904 44.393 -3.489 RESID 147 (H): N 115.784 115.784 116.717 -0.933 RESID 147 (H): HA 5.004 5.004 4.858 0.146 RESID 147 (H): CA 48.853 48.853 53.057 -4.204 RESID 147 (H): CB 25.848 25.848 30.378 -4.530 N HA C CA CB H RESID 3 (E): -2.347 -0.268 ----- -2.348 -3.023 ----- RESID 4 (E): -0.688 -0.344 ----- -2.102 -2.618 ----- RESID 5 (E): 3.156 -0.282 ----- -2.400 -0.325 ----- RESID 6 (D): 7.052 -0.166 ----- -0.671 -1.039 ----- RESID 7 (F): 6.782 0.052 ----- 0.650 -1.793 ----- RESID 8 (K): -1.773 -0.547 ----- -1.644 -3.418 ----- RESID 9 (T): 1.227 -0.307 ----- -2.392 -2.723 ----- RESID 10 (F): 2.550 -0.339 ----- -1.342 -3.045 ----- RESID 11 (L): -0.122 -0.825 ----- -3.093 -2.460 ----- RESID 12 (Q): -0.038 -0.236 ----- -2.985 -3.106 ----- RESID 13 (K): 2.610 -0.326 ----- -2.208 -2.467 ----- RESID 14 (F): 1.271 -0.557 ----- -0.700 -1.337 ----- RESID 15 (T): -4.196 -0.566 ----- -2.168 -2.998 ----- RESID 16 (S): -4.129 -0.975 ----- -2.419 -2.235 ----- RESID 17 (S): -1.243 -0.313 ----- -4.872 -3.293 ----- RESID 18 (A): 2.986 -0.206 ----- -3.081 -1.525 ----- RESID 19 (S): -2.875 -0.138 ----- -3.565 -3.413 ----- RESID 20 (F): 1.122 -0.036 ----- -2.053 -2.429 ----- RESID 21 (Q): 3.077 -0.240 ----- -1.829 -3.336 ----- RESID 22 (Y): -5.514 0.061 ----- -0.761 -1.875 ----- RESID 23 (S): -0.606 0.153 ----- -3.069 -2.302 ----- RESID 24 (R): 0.716 0.079 ----- -5.345 -3.985 ----- RESID 25 (I): -1.410 -0.254 ----- -2.743 -3.435 ----- RESID 26 (K): 1.796 -0.063 ----- -4.620 -5.107 ----- RESID 27 (F): 2.015 -0.609 ----- -0.260 -1.449 ----- RESID 28 (P): ----- -0.167 ----- -3.461 -2.115 ----- RESID 29 (L): -0.198 -0.375 ----- -1.754 -4.308 ----- RESID 30 (K): -1.451 -0.372 ----- -0.524 -2.304 ----- RESID 31 (S): 0.178 0.086 ----- -1.669 -4.656 ----- RESID 32 (P): ----- 0.203 ----- -3.074 -2.413 ----- RESID 33 (I): -3.793 0.054 ----- -2.437 -0.440 ----- RESID 34 (A): -0.019 0.182 ----- -2.514 -1.494 ----- RESID 35 (L): -2.455 0.369 ----- -1.826 -2.194 ----- RESID 36 (L): 3.360 -0.171 ----- -1.352 -1.668 ----- RESID 37 (K): -2.077 0.260 ----- -2.117 -1.659 ----- RESID 38 (D): 1.228 -0.145 ----- -2.485 -3.029 ----- RESID 39 (D): -1.312 -0.448 ----- -1.276 -3.602 ----- RESID 40 (G): -1.992 ----- ----- -2.778 ----- ----- RESID 41 (E): -7.663 -0.067 ----- -0.683 1.666 ----- RESID 42 (T): 4.997 -0.441 ----- -0.112 -5.165 ----- RESID 43 (E): 3.331 0.495 ----- -2.820 -1.557 ----- RESID 44 (Q): 3.532 -0.270 ----- -2.760 -2.773 ----- RESID 45 (T): 2.067 0.313 ----- -5.002 -2.505 ----- RESID 46 (F): -2.449 -0.136 ----- -3.171 -4.135 ----- RESID 47 (P): ----- -0.126 ----- -2.725 -1.746 ----- RESID 48 (F): 1.148 0.157 ----- -1.408 -3.988 ----- RESID 49 (T): -4.747 -0.315 ----- -2.838 -3.453 ----- RESID 50 (R): -0.441 -1.737 ----- -2.551 -1.420 ----- RESID 51 (E): 3.581 0.069 ----- -2.145 -4.132 ----- RESID 52 (K): 3.396 -0.184 ----- -2.606 -1.280 ----- RESID 53 (W): -7.251 -0.541 ----- -2.938 -2.157 ----- RESID 54 (A): 4.422 -0.188 ----- -3.065 -4.288 ----- RESID 55 (L): -3.188 -0.619 ----- -1.667 -2.678 ----- RESID 56 (L): -1.642 0.163 ----- -2.703 -0.821 ----- RESID 57 (D): -3.014 -0.285 ----- -3.363 -3.261 ----- RESID 58 (E): -2.001 -0.444 ----- -3.290 -2.893 ----- RESID 59 (E): -1.269 -0.385 ----- -3.444 -2.776 ----- RESID 60 (T): 1.259 -0.357 ----- -2.174 -3.134 ----- RESID 61 (L): -2.032 0.032 ----- -2.998 -1.877 ----- RESID 62 (K): -1.330 -0.389 ----- -2.140 -3.725 ----- RESID 63 (E): 2.636 -0.402 ----- -1.795 -2.535 ----- RESID 64 (G): 1.603 ----- ----- -1.085 ----- ----- RESID 65 (R): -0.228 -0.018 ----- -2.292 -2.308 ----- RESID 66 (T): 2.994 -0.124 ----- -2.689 -2.558 ----- RESID 67 (T): 4.493 -0.532 ----- -1.115 -2.874 ----- RESID 68 (E): 3.331 -0.248 ----- -1.852 -3.756 ----- RESID 69 (E): 2.520 -0.217 ----- -2.424 -2.754 ----- RESID 70 (E): 0.034 -0.262 ----- -1.542 -3.409 ----- RESID 71 (G): -2.239 ----- ----- -2.030 ----- ----- RESID 72 (G): 0.338 ----- ----- -2.242 ----- ----- RESID 73 (T): 1.864 -0.275 ----- -2.424 -3.029 ----- RESID 74 (Y): 2.491 0.299 ----- -0.831 -2.817 ----- RESID 75 (I): 4.464 0.213 ----- -1.952 -3.489 ----- RESID 76 (S): 3.483 0.256 ----- -3.789 -2.937 ----- RESID 77 (H): -0.406 0.061 ----- -2.890 -5.065 ----- RESID 78 (F): 1.178 0.484 ----- -2.567 -4.029 ----- RESID 79 (T): 2.849 -0.517 ----- -2.558 -4.552 ----- RESID 80 (V): 0.796 -0.235 ----- -1.357 -2.658 ----- RESID 81 (N): 5.594 0.086 ----- -4.267 -2.943 ----- RESID 82 (E): -0.984 -0.163 ----- -1.190 -3.549 ----- RESID 83 (P): ----- -0.195 ----- -1.747 -2.506 ----- RESID 84 (A): -3.747 0.596 ----- -3.411 -2.369 ----- RESID 85 (H): 1.312 -0.203 ----- -2.174 -3.675 ----- RESID 86 (K): 0.112 0.185 ----- -3.762 -3.121 ----- RESID 87 (E): 0.354 0.430 ----- -2.187 -4.852 ----- RESID 88 (F): 2.415 0.294 ----- -2.902 1.123 ----- RESID 89 (E): -1.603 0.506 ----- -4.448 0.651 ----- RESID 90 (A): -0.750 0.684 ----- -4.294 -1.260 ----- RESID 91 (G): 1.349 ----- ----- -2.654 ----- ----- RESID 92 (Y): -0.746 -0.482 ----- -4.642 -3.068 ----- RESID 93 (D): 1.169 -0.218 ----- -2.286 -3.050 ----- RESID 94 (E): 0.559 -0.143 ----- -2.700 -3.902 ----- RESID 95 (S): 0.162 0.143 ----- -2.866 -2.727 ----- RESID 96 (E): 0.937 -0.379 ----- -1.521 -4.320 ----- RESID 97 (P): ----- -0.198 ----- -1.586 -3.180 ----- RESID 98 (S): 5.767 -0.268 ----- -1.441 -4.297 ----- RESID 99 (L): -0.386 0.255 ----- -2.578 -0.189 ----- RESID 100 (R): -0.143 1.108 ----- -3.985 0.084 ----- RESID 101 (V): 1.242 -0.098 ----- -0.815 -2.497 ----- RESID 102 (V): 4.213 -0.342 ----- -1.252 -4.731 ----- RESID 103 (F): 1.235 0.567 ----- -4.001 -3.549 ----- RESID 104 (E): -0.151 -0.246 ----- -1.540 -1.775 ----- RESID 105 (L): 4.227 -1.014 ----- -2.103 -4.882 ----- RESID 106 (T): 2.660 -0.337 ----- -2.746 -3.607 ----- RESID 107 (D): 2.750 -0.124 ----- -2.359 -3.235 ----- RESID 108 (G): -0.185 ----- ----- -2.036 ----- ----- RESID 109 (K): 1.355 -0.336 ----- -2.604 0.007 ----- RESID 110 (W): -2.597 -1.031 ----- -2.206 -6.649 ----- RESID 111 (Y): 1.683 -0.116 ----- -3.082 0.391 ----- RESID 112 (V): -0.728 -0.056 ----- -4.415 -2.604 ----- RESID 113 (T): -0.547 -0.072 ----- -2.969 -3.057 ----- RESID 114 (D): -2.065 0.106 ----- -2.898 -3.798 ----- RESID 115 (C): 4.805 0.320 ----- -2.306 -2.439 ----- RESID 116 (Y): 1.092 0.065 ----- -3.553 -2.472 ----- RESID 117 (N): 5.594 -0.395 ----- -2.789 -2.618 ----- RESID 118 (D): 6.548 -0.534 ----- -1.772 -1.975 ----- RESID 119 (W): 2.380 -0.169 ----- 0.372 -2.143 ----- RESID 120 (Y): -0.509 0.154 ----- ----- -2.775 ----- RESID 121 (N): -3.362 -0.007 ----- -1.385 -2.088 ----- RESID 122 (F): -1.840 0.314 ----- -2.473 -2.308 ----- RESID 123 (D): -3.949 -0.111 ----- -2.509 -1.503 ----- RESID 124 (L): 5.638 -0.339 ----- -1.063 -2.236 ----- RESID 125 (P): ----- -0.214 ----- -1.962 -3.132 ----- RESID 126 (I): 4.594 0.077 ----- -2.100 -1.824 ----- RESID 127 (N): -1.188 0.096 ----- -3.560 -3.615 ----- RESID 128 (E): 0.997 0.059 ----- -2.356 -2.456 ----- RESID 129 (L): 2.685 -0.100 ----- -1.750 -3.315 ----- RESID 130 (E): 0.249 0.010 ----- -1.936 -3.350 ----- RESID 131 (E): 0.510 -0.105 ----- -2.690 -3.199 ----- RESID 132 (T): 3.521 0.343 ----- -1.476 -3.669 ----- RESID 133 (I): 1.099 -0.277 ----- -2.193 -1.615 ----- RESID 134 (Q): -0.988 -0.153 ----- -2.478 -2.808 ----- RESID 135 (A): 2.341 -0.045 ----- -2.319 -2.941 ----- RESID 136 (V): 4.190 0.266 ----- -2.435 -2.177 ----- RESID 137 (Q): 1.225 -0.043 ----- -1.746 -3.095 ----- RESID 138 (E): 1.034 0.015 ----- -2.744 -2.721 ----- RESID 139 (E): 2.156 0.070 ----- -2.197 -3.619 ----- RESID 140 (N): 2.179 0.012 ----- -3.368 -3.307 ----- RESID 141 (K): 1.054 -0.013 ----- -2.627 -2.258 ----- RESID 142 (A): -0.590 0.005 ----- -2.296 -2.606 ----- RESID 143 (F): 0.489 -0.000 ----- -1.972 -3.425 ----- RESID 144 (E): -0.094 -0.228 ----- -2.227 -2.079 ----- RESID 145 (E): -2.397 -0.220 ----- -2.420 -2.570 ----- RESID 146 (L): -0.846 -0.357 ----- -2.158 -3.489 ----- RESID 147 (H): -0.933 0.146 ----- -4.204 -4.530 ----- DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 140 Average Difference: -0.633 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 140 Average Difference: 0.127 +/- 0.356 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: 2.592 ppm Count: 145 Average Difference: 2.384 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 3.009 ppm Count: 140 Average Difference: 2.736 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 122.084 1.590 RESID 2 (A): HA 4.262 4.262 5.125 -0.863 RESID 2 (A): CA 49.905 49.905 51.780 -1.875 RESID 2 (A): CB 16.707 16.707 21.717 -5.010 RESID 3 (E): N 120.007 120.007 120.182 -0.175 RESID 3 (E): HA 4.182 4.182 4.510 -0.328 RESID 3 (E): CA 53.993 53.993 56.241 -2.248 RESID 3 (E): CB 27.379 27.379 32.364 -4.985 RESID 4 (E): N 121.709 121.709 122.878 -1.169 RESID 4 (E): HA 4.288 4.288 4.715 -0.427 RESID 4 (E): CA 53.126 53.126 54.878 -1.752 RESID 4 (E): CB 28.453 28.453 31.511 -3.058 RESID 5 (E): N 124.201 124.201 121.313 2.888 RESID 5 (E): HA 4.069 4.069 4.361 -0.292 RESID 5 (E): CA 54.491 54.491 56.709 -2.218 RESID 5 (E): CB 30.450 30.450 30.833 -0.383 RESID 6 (D): N 127.838 127.838 123.014 4.824 RESID 6 (D): HA 4.667 4.667 4.259 0.408 RESID 6 (D): CA 51.768 51.768 54.051 -2.283 RESID 6 (D): CB 40.407 40.407 41.544 -1.137 RESID 7 (F): N 129.423 129.423 117.155 12.268 RESID 7 (F): HA 3.372 3.372 4.438 -1.066 RESID 7 (F): CA 60.165 60.165 57.960 2.205 RESID 7 (F): CB 36.506 36.506 39.139 -2.633 RESID 8 (K): N 117.736 117.736 121.402 -3.666 RESID 8 (K): HA 3.485 3.485 4.392 -0.907 RESID 8 (K): CA 57.322 57.322 58.152 -0.830 RESID 8 (K): CB 28.874 28.874 33.951 -5.077 RESID 9 (T): N 117.018 117.018 117.391 -0.373 RESID 9 (T): HA 3.747 3.747 4.143 -0.396 RESID 9 (T): CA 63.682 63.682 66.726 -3.044 RESID 9 (T): CB 65.715 65.715 68.988 -3.273 RESID 10 (F): N 123.333 123.333 119.496 3.837 RESID 10 (F): HA 4.082 4.082 4.476 -0.394 RESID 10 (F): CA 57.766 57.766 59.945 -2.179 RESID 10 (F): CB 34.910 34.910 37.975 -3.065 RESID 11 (L): N 121.781 121.781 120.607 1.174 RESID 11 (L): HA 2.811 2.811 3.152 -0.341 RESID 11 (L): CA 54.264 54.264 57.311 -3.047 RESID 11 (L): CB 38.576 38.576 41.175 -2.599 RESID 12 (Q): N 117.748 117.748 118.021 -0.273 RESID 12 (Q): HA 3.703 3.703 3.961 -0.258 RESID 12 (Q): CA 55.871 55.871 58.523 -2.652 RESID 12 (Q): CB 25.433 25.433 28.516 -3.083 RESID 13 (K): N 120.826 120.826 118.746 2.080 RESID 13 (K): HA 3.479 3.479 4.137 -0.658 RESID 13 (K): CA 56.725 56.725 57.939 -1.214 RESID 13 (K): CB 29.277 29.277 32.087 -2.810 RESID 14 (F): N 120.031 120.031 120.296 -0.265 RESID 14 (F): HA 3.951 3.951 4.483 -0.532 RESID 14 (F): CA 59.834 59.834 61.076 -1.242 RESID 14 (F): CB 38.029 38.029 39.224 -1.195 RESID 15 (T): N 102.008 102.008 108.859 -6.851 RESID 15 (T): HA 4.125 4.125 4.473 -0.348 RESID 15 (T): CA 59.674 59.674 61.654 -1.980 RESID 15 (T): CB 67.186 67.186 68.802 -1.616 RESID 16 (S): N 111.888 111.888 115.887 -3.999 RESID 16 (S): HA 4.149 4.149 4.628 -0.479 RESID 16 (S): CA 55.591 55.591 57.382 -1.790 RESID 16 (S): CB 62.059 62.059 64.462 -2.403 RESID 17 (S): N 115.534 115.534 116.072 -0.538 RESID 17 (S): HA 4.593 4.593 4.848 -0.255 RESID 17 (S): CA 53.397 53.397 57.643 -4.246 RESID 17 (S): CB 61.210 61.210 66.473 -5.263 RESID 18 (A): N 133.743 133.743 126.485 7.258 RESID 18 (A): HA 3.910 3.910 4.404 -0.494 RESID 18 (A): CA 52.774 52.774 55.839 -3.065 RESID 18 (A): CB 17.629 17.629 19.131 -1.502 RESID 19 (S): N 111.663 111.663 115.533 -3.870 RESID 19 (S): HA 4.226 4.226 4.380 -0.154 RESID 19 (S): CA 58.790 58.790 62.365 -3.575 RESID 19 (S): CB 59.603 59.603 62.995 -3.392 RESID 20 (F): N 124.209 124.209 121.128 3.081 RESID 20 (F): HA 4.178 4.178 4.382 -0.204 RESID 20 (F): CA 58.727 58.727 60.083 -1.356 RESID 20 (F): CB 36.641 36.641 39.008 -2.367 RESID 21 (Q): N 122.127 122.127 119.593 2.534 RESID 21 (Q): HA 3.329 3.329 3.902 -0.573 RESID 21 (Q): CA 57.559 57.559 59.439 -1.880 RESID 21 (Q): CB 24.851 24.851 28.290 -3.439 RESID 22 (Y): N 113.029 113.029 118.985 -5.956 RESID 22 (Y): HA 4.001 4.001 4.074 -0.073 RESID 22 (Y): CA 59.862 59.862 60.827 -0.965 RESID 22 (Y): CB 36.171 36.171 38.194 -2.023 RESID 23 (S): N 113.015 113.015 112.876 0.139 RESID 23 (S): HA 4.448 4.448 4.427 0.021 RESID 23 (S): CA 57.971 57.971 60.478 -2.507 RESID 23 (S): CB 60.566 60.566 62.819 -2.253 RESID 24 (R): N 121.083 121.083 119.209 1.874 RESID 24 (R): HA 4.618 4.618 4.488 0.130 RESID 24 (R): CA 50.270 50.270 54.533 -4.263 RESID 24 (R): CB 27.106 27.106 29.685 -2.579 RESID 25 (I): N 118.505 118.505 119.811 -1.306 RESID 25 (I): HA 4.285 4.285 4.423 -0.138 RESID 25 (I): CA 57.702 57.702 60.466 -2.764 RESID 25 (I): CB 37.212 37.212 40.436 -3.224 RESID 26 (K): N 128.193 128.193 128.220 -0.027 RESID 26 (K): HA 4.215 4.215 4.037 0.178 RESID 26 (K): CA 51.924 51.924 56.580 -4.656 RESID 26 (K): CB 28.959 28.959 33.394 -4.435 RESID 27 (F): N 120.181 120.181 117.905 2.276 RESID 27 (F): HA 4.418 4.418 5.043 -0.625 RESID 27 (F): CA 54.199 54.199 53.905 0.294 RESID 27 (F): CB 37.893 37.893 39.102 -1.208 RESID 28 (P): HA 4.837 4.837 4.868 -0.031 RESID 28 (P): CA 59.214 59.214 62.782 -3.568 RESID 28 (P): CB 31.351 31.351 33.014 -1.663 RESID 29 (L): N 119.900 119.900 120.415 -0.515 RESID 29 (L): HA 4.161 4.161 4.429 -0.268 RESID 29 (L): CA 52.321 52.321 54.554 -2.233 RESID 29 (L): CB 38.895 38.895 42.874 -3.979 RESID 30 (K): N 118.355 118.355 120.349 -1.994 RESID 30 (K): HA 3.898 3.898 4.215 -0.317 RESID 30 (K): CA 57.617 57.617 58.193 -0.576 RESID 30 (K): CB 30.548 30.548 32.996 -2.448 RESID 31 (S): N 115.800 115.800 115.760 0.040 RESID 31 (S): HA 4.955 4.955 4.868 0.087 RESID 31 (S): CA 53.576 53.576 55.146 -1.570 RESID 31 (S): CB 58.994 58.994 63.505 -4.511 RESID 32 (P): HA 4.838 4.838 4.607 0.231 RESID 32 (P): CA 59.702 59.702 62.730 -3.028 RESID 32 (P): CB 30.240 30.240 32.807 -2.567 RESID 33 (I): N 121.187 121.187 121.011 0.176 RESID 33 (I): HA 4.159 4.159 4.177 -0.018 RESID 33 (I): CA 59.546 59.546 61.595 -2.049 RESID 33 (I): CB 37.204 37.204 36.923 0.281 RESID 34 (A): N 131.192 131.192 132.068 -0.876 RESID 34 (A): HA 5.175 5.175 5.070 0.105 RESID 34 (A): CA 48.478 48.478 51.202 -2.724 RESID 34 (A): CB 18.696 18.696 19.562 -0.867 RESID 35 (L): N 121.586 121.586 123.638 -2.052 RESID 35 (L): HA 4.931 4.931 4.818 0.113 RESID 35 (L): CA 50.371 50.371 53.324 -2.953 RESID 35 (L): CB 43.103 43.103 46.164 -3.061 RESID 36 (L): N 121.259 121.259 119.660 1.599 RESID 36 (L): HA 4.667 4.667 5.272 -0.605 RESID 36 (L): CA 51.624 51.624 53.499 -1.875 RESID 36 (L): CB 41.877 41.877 43.618 -1.741 RESID 37 (K): N 119.341 119.341 122.450 -3.109 RESID 37 (K): HA 4.308 4.308 4.332 -0.024 RESID 37 (K): CA 54.143 54.143 56.398 -2.255 RESID 37 (K): CB 31.174 31.174 33.487 -2.313 RESID 38 (D): N 119.720 119.720 119.266 0.454 RESID 38 (D): HA 4.298 4.298 4.510 -0.212 RESID 38 (D): CA 53.519 53.519 55.882 -2.363 RESID 38 (D): CB 37.584 37.584 40.247 -2.663 RESID 39 (D): N 116.408 116.408 117.430 -1.022 RESID 39 (D): HA 4.361 4.361 4.791 -0.430 RESID 39 (D): CA 51.506 51.506 53.540 -2.034 RESID 39 (D): CB 37.297 37.297 42.213 -4.916 RESID 40 (G): N 108.598 108.598 109.336 -0.738 RESID 40 (G): CA 43.584 43.584 45.151 -1.567 RESID 41 (E): N 117.861 117.861 125.090 -7.229 RESID 41 (E): HA 4.450 4.450 4.270 0.180 RESID 41 (E): CA 54.511 54.511 55.323 -0.812 RESID 41 (E): CB 30.945 30.945 28.302 2.643 RESID 42 (T): N 119.928 119.928 116.456 3.472 RESID 42 (T): HA 4.194 4.194 4.196 -0.002 RESID 42 (T): CA 60.176 60.176 62.694 -2.518 RESID 42 (T): CB 66.163 66.163 69.177 -3.014 RESID 43 (E): N 125.102 125.102 126.452 -1.350 RESID 43 (E): HA 4.893 4.893 4.206 0.687 RESID 43 (E): CA 53.090 53.090 56.865 -3.775 RESID 43 (E): CB 29.061 29.061 30.383 -1.322 RESID 44 (Q): N 124.959 124.959 122.069 2.890 RESID 44 (Q): HA 4.462 4.462 4.713 -0.251 RESID 44 (Q): CA 52.126 52.126 55.071 -2.945 RESID 44 (Q): CB 29.176 29.176 33.089 -3.913 RESID 45 (T): N 113.767 113.767 113.542 0.225 RESID 45 (T): HA 5.634 5.634 5.423 0.211 RESID 45 (T): CA 56.385 56.385 60.296 -3.911 RESID 45 (T): CB 68.822 68.822 71.313 -2.491 RESID 46 (F): N 120.057 120.057 120.686 -0.629 RESID 46 (F): HA 4.805 4.805 4.950 -0.145 RESID 46 (F): CA 51.951 51.951 55.193 -3.242 RESID 46 (F): CB 38.493 38.493 42.258 -3.765 RESID 47 (P): HA 4.373 4.373 4.507 -0.134 RESID 47 (P): CA 60.066 60.066 62.865 -2.799 RESID 47 (P): CB 29.969 29.969 32.139 -2.170 RESID 48 (F): N 129.118 129.118 126.812 2.306 RESID 48 (F): HA 4.716 4.716 4.573 0.143 RESID 48 (F): CA 53.642 53.642 55.488 -1.846 RESID 48 (F): CB 34.495 34.495 38.261 -3.766 RESID 49 (T): N 113.109 113.109 117.384 -4.275 RESID 49 (T): HA 4.297 4.297 4.688 -0.391 RESID 49 (T): CA 58.197 58.197 60.465 -2.268 RESID 49 (T): CB 66.854 66.854 70.150 -3.296 RESID 50 (R): N 119.044 119.044 119.747 -0.703 RESID 50 (R): HA 2.456 2.456 4.363 -1.907 RESID 50 (R): CA 56.521 56.521 58.301 -1.780 RESID 50 (R): CB 28.315 28.315 29.852 -1.537 RESID 51 (E): N 120.630 120.630 119.042 1.588 RESID 51 (E): HA 4.196 4.196 4.178 0.018 RESID 51 (E): CA 54.701 54.701 57.047 -2.346 RESID 51 (E): CB 24.324 24.324 27.856 -3.532 RESID 52 (K): N 115.141 115.141 113.573 1.568 RESID 52 (K): HA 4.292 4.292 4.409 -0.117 RESID 52 (K): CA 53.187 53.187 56.155 -2.968 RESID 52 (K): CB 31.194 31.194 32.083 -0.888 RESID 53 (W): N 117.588 117.588 124.248 -6.660 RESID 53 (W): HA 4.282 4.282 4.985 -0.703 RESID 53 (W): CA 56.561 56.561 58.186 -1.625 RESID 53 (W): CB 28.574 28.574 31.400 -2.826 RESID 54 (A): N 131.231 131.231 128.382 2.849 RESID 54 (A): HA 4.222 4.222 4.307 -0.085 RESID 54 (A): CA 47.138 47.138 50.022 -2.884 RESID 54 (A): CB 16.566 16.566 22.125 -5.559 RESID 55 (L): N 122.229 122.229 120.687 1.542 RESID 55 (L): HA 3.636 3.636 4.434 -0.798 RESID 55 (L): CA 52.591 52.591 52.429 0.162 RESID 55 (L): CB 38.885 38.885 39.755 -0.870 RESID 56 (L): N 124.239 124.239 125.466 -1.227 RESID 56 (L): HA 4.376 4.376 4.478 -0.102 RESID 56 (L): CA 51.116 51.116 53.721 -2.605 RESID 56 (L): CB 42.152 42.152 43.386 -1.234 RESID 57 (D): N 118.843 118.843 119.846 -1.003 RESID 57 (D): HA 4.780 4.780 4.796 -0.016 RESID 57 (D): CA 48.825 48.825 53.900 -5.075 RESID 57 (D): CB 40.656 40.656 43.100 -2.444 RESID 58 (E): N 118.066 118.066 120.329 -2.263 RESID 58 (E): HA 3.732 3.732 4.025 -0.293 RESID 58 (E): CA 56.148 56.148 59.303 -3.155 RESID 58 (E): CB 27.179 27.179 29.776 -2.597 RESID 59 (E): N 116.745 116.745 115.500 1.245 RESID 59 (E): HA 3.867 3.867 4.331 -0.464 RESID 59 (E): CA 55.484 55.484 57.606 -2.122 RESID 59 (E): CB 26.612 26.612 29.499 -2.887 RESID 60 (T): N 116.240 116.240 116.472 -0.232 RESID 60 (T): HA 3.840 3.840 4.221 -0.381 RESID 60 (T): CA 63.401 63.401 65.576 -2.175 RESID 60 (T): CB 65.583 65.583 69.164 -3.581 RESID 61 (L): N 119.699 119.699 121.102 -1.403 RESID 61 (L): HA 3.711 3.711 4.086 -0.375 RESID 61 (L): CA 50.367 50.367 53.593 -3.227 RESID 61 (L): CB 37.650 37.650 39.055 -1.405 RESID 62 (K): N 119.750 119.750 120.787 -1.037 RESID 62 (K): HA 4.357 4.357 4.525 -0.168 RESID 62 (K): CA 52.658 52.658 55.199 -2.541 RESID 62 (K): CB 32.102 32.102 35.464 -3.362 RESID 63 (E): N 123.316 123.316 119.993 3.323 RESID 63 (E): HA 4.298 4.298 4.529 -0.231 RESID 63 (E): CA 53.975 53.975 54.656 -0.681 RESID 63 (E): CB 28.396 28.396 30.948 -2.552 RESID 64 (G): N 111.768 111.768 108.119 3.649 RESID 64 (G): CA 43.464 43.464 44.643 -1.179 RESID 65 (R): N 119.868 119.868 119.966 -0.098 RESID 65 (R): HA 5.097 5.097 5.391 -0.294 RESID 65 (R): CA 52.906 52.906 54.431 -1.525 RESID 65 (R): CB 30.411 30.411 33.221 -2.810 RESID 66 (T): N 119.750 119.750 116.568 3.182 RESID 66 (T): HA 4.633 4.633 4.738 -0.105 RESID 66 (T): CA 58.475 58.475 61.114 -2.639 RESID 66 (T): CB 68.567 68.567 71.460 -2.893 RESID 67 (T): N 120.448 120.448 118.514 1.934 RESID 67 (T): HA 4.693 4.693 5.056 -0.363 RESID 67 (T): CA 59.214 59.214 60.988 -1.774 RESID 67 (T): CB 67.414 67.414 70.195 -2.781 RESID 68 (E): N 125.400 125.400 122.909 2.491 RESID 68 (E): HA 4.387 4.387 4.606 -0.219 RESID 68 (E): CA 52.859 52.859 55.015 -2.156 RESID 68 (E): CB 28.036 28.036 32.226 -4.190 RESID 69 (E): N 123.427 123.427 120.059 3.368 RESID 69 (E): HA 4.000 4.000 4.252 -0.252 RESID 69 (E): CA 56.050 56.050 58.007 -1.957 RESID 69 (E): CB 27.102 27.102 30.370 -3.268 RESID 70 (E): N 117.356 117.356 115.678 1.678 RESID 70 (E): HA 4.162 4.162 4.496 -0.334 RESID 70 (E): CA 54.531 54.531 56.309 -1.778 RESID 70 (E): CB 26.435 26.435 31.584 -5.149 RESID 71 (G): N 107.407 107.407 109.142 -1.735 RESID 71 (G): CA 42.704 42.704 44.537 -1.833 RESID 72 (G): N 109.557 109.557 107.987 1.570 RESID 72 (G): CA 42.340 42.340 45.474 -3.134 RESID 73 (T): N 118.184 118.184 116.478 1.706 RESID 73 (T): HA 4.857 4.857 5.338 -0.481 RESID 73 (T): CA 59.730 59.730 62.066 -2.336 RESID 73 (T): CB 67.574 67.574 71.060 -3.486 RESID 74 (Y): N 131.149 131.149 128.606 2.543 RESID 74 (Y): HA 4.168 4.168 4.310 -0.142 RESID 74 (Y): CA 55.312 55.312 54.859 0.453 RESID 74 (Y): CB 37.758 37.758 40.621 -2.863 RESID 75 (I): N 129.048 129.048 127.583 1.465 RESID 75 (I): HA 4.448 4.448 4.553 -0.105 RESID 75 (I): CA 57.779 57.779 59.924 -2.145 RESID 75 (I): CB 38.479 38.479 41.352 -2.873 RESID 76 (S): N 121.904 121.904 121.309 0.595 RESID 76 (S): HA 5.030 5.030 5.175 -0.145 RESID 76 (S): CA 53.413 53.413 56.362 -2.949 RESID 76 (S): CB 61.927 61.927 64.157 -2.230 RESID 77 (H): N 118.440 118.440 122.627 -4.187 RESID 77 (H): HA 5.014 5.014 4.730 0.284 RESID 77 (H): CA 50.688 50.688 53.995 -3.307 RESID 77 (H): CB 27.929 27.929 32.347 -4.418 RESID 78 (F): N 120.652 120.652 119.869 0.783 RESID 78 (F): HA 5.173 5.173 5.005 0.168 RESID 78 (F): CA 56.232 56.232 58.098 -1.866 RESID 78 (F): CB 35.559 35.559 40.011 -4.452 RESID 79 (T): N 117.865 117.865 115.532 2.333 RESID 79 (T): HA 3.776 3.776 4.172 -0.396 RESID 79 (T): CA 59.561 59.561 62.097 -2.536 RESID 79 (T): CB 64.685 64.685 69.264 -4.579 RESID 80 (V): N 121.160 121.160 121.624 -0.464 RESID 80 (V): HA 4.068 4.068 4.249 -0.181 RESID 80 (V): CA 59.899 59.899 60.613 -0.714 RESID 80 (V): CB 32.895 32.895 34.545 -1.650 RESID 81 (N): N 128.181 128.181 120.904 7.277 RESID 81 (N): HA 4.875 4.875 4.772 0.103 RESID 81 (N): CA 49.074 49.074 53.170 -4.096 RESID 81 (N): CB 36.209 36.209 39.226 -3.017 RESID 82 (E): N 121.769 121.769 122.017 -0.248 RESID 82 (E): HA 4.781 4.781 4.730 0.051 RESID 82 (E): CA 51.861 51.861 53.537 -1.676 RESID 82 (E): CB 27.038 27.038 30.147 -3.109 RESID 83 (P): HA 4.209 4.209 4.025 0.184 RESID 83 (P): CA 63.451 63.451 64.533 -1.082 RESID 83 (P): CB 29.466 29.466 32.259 -2.793 RESID 84 (A): N 113.294 113.294 117.608 -4.314 RESID 84 (A): HA 4.676 4.676 4.062 0.614 RESID 84 (A): CA 47.925 47.925 51.361 -3.436 RESID 84 (A): CB 17.610 17.610 20.142 -2.533 RESID 85 (H): N 119.622 119.622 119.083 0.539 RESID 85 (H): HA 5.579 5.579 5.528 0.051 RESID 85 (H): CA 52.829 52.829 55.709 -2.880 RESID 85 (H): CB 28.755 28.755 32.764 -4.009 RESID 86 (K): N 124.978 124.978 124.153 0.825 RESID 86 (K): HA 5.010 5.010 4.760 0.250 RESID 86 (K): CA 51.323 51.323 54.973 -3.650 RESID 86 (K): CB 34.290 34.290 37.019 -2.729 RESID 87 (E): N 119.737 119.737 119.855 -0.118 RESID 87 (E): HA 5.601 5.601 5.125 0.476 RESID 87 (E): CA 52.704 52.704 55.235 -2.531 RESID 87 (E): CB 29.281 29.281 33.979 -4.698 RESID 88 (F): N 125.272 125.272 124.476 0.796 RESID 88 (F): HA 4.715 4.715 4.541 0.174 RESID 88 (F): CA 53.663 53.663 56.909 -3.246 RESID 88 (F): CB 41.463 41.463 42.084 -0.621 RESID 89 (E): N 125.171 125.171 127.612 -2.441 RESID 89 (E): HA 5.310 5.310 5.147 0.163 RESID 89 (E): CA 51.795 51.795 54.526 -2.731 RESID 89 (E): CB 32.550 32.550 34.390 -1.840 RESID 90 (A): N 123.704 123.704 125.587 -1.883 RESID 90 (A): HA 5.367 5.367 5.366 0.001 RESID 90 (A): CA 46.881 46.881 50.487 -3.606 RESID 90 (A): CB 21.262 21.262 22.239 -0.977 RESID 91 (G): N 106.808 106.808 110.389 -3.581 RESID 91 (G): CA 43.188 43.188 45.975 -2.787 RESID 92 (Y): N 118.939 118.939 119.804 -0.865 RESID 92 (Y): HA 4.733 4.733 5.111 -0.378 RESID 92 (Y): CA 54.409 54.409 57.258 -2.849 RESID 92 (Y): CB 36.373 36.373 39.465 -3.092 RESID 93 (D): N 121.558 121.558 121.579 -0.021 RESID 93 (D): HA 4.314 4.314 4.547 -0.233 RESID 93 (D): CA 52.738 52.738 55.447 -2.709 RESID 93 (D): CB 39.069 39.069 41.366 -2.297 RESID 94 (E): N 119.338 119.338 122.102 -2.764 RESID 94 (E): HA 3.931 3.931 4.024 -0.093 RESID 94 (E): CA 55.269 55.269 58.205 -2.936 RESID 94 (E): CB 25.439 25.439 29.476 -4.037 RESID 95 (S): N 113.672 113.672 115.321 -1.649 RESID 95 (S): HA 4.725 4.725 4.528 0.197 RESID 95 (S): CA 54.583 54.583 58.358 -3.775 RESID 95 (S): CB 62.698 62.698 64.033 -1.335 RESID 96 (E): N 122.863 122.863 120.292 2.571 RESID 96 (E): HA 4.432 4.432 4.734 -0.302 RESID 96 (E): CA 52.332 52.332 54.399 -2.067 RESID 96 (E): CB 26.104 26.104 28.911 -2.807 RESID 97 (P): HA 4.389 4.389 4.619 -0.230 RESID 97 (P): CA 61.454 61.454 63.074 -1.620 RESID 97 (P): CB 29.668 29.668 32.489 -2.821 RESID 98 (S): N 118.366 118.366 112.948 5.418 RESID 98 (S): HA 4.615 4.615 4.818 -0.203 RESID 98 (S): CA 57.502 57.502 58.266 -0.764 RESID 98 (S): CB 61.792 61.792 66.415 -4.623 RESID 99 (L): N 121.485 121.485 122.600 -1.115 RESID 99 (L): HA 5.180 5.180 5.173 0.007 RESID 99 (L): CA 51.593 51.593 55.394 -3.801 RESID 99 (L): CB 43.908 43.908 45.652 -1.744 RESID 100 (R): N 125.811 125.811 126.087 -0.276 RESID 100 (R): HA 5.758 5.758 5.621 0.137 RESID 100 (R): CA 52.224 52.224 54.843 -2.619 RESID 100 (R): CB 31.740 31.740 34.122 -2.382 RESID 101 (V): N 124.952 124.952 125.622 -0.670 RESID 101 (V): HA 4.517 4.517 4.599 -0.082 RESID 101 (V): CA 59.407 59.407 61.440 -2.033 RESID 101 (V): CB 33.087 33.087 34.759 -1.672 RESID 102 (V): N 126.668 126.668 127.037 -0.369 RESID 102 (V): HA 4.526 4.526 4.291 0.235 RESID 102 (V): CA 59.611 59.611 63.374 -3.763 RESID 102 (V): CB 30.749 30.749 32.625 -1.876 RESID 103 (F): N 124.322 124.322 125.407 -1.085 RESID 103 (F): HA 5.837 5.837 5.222 0.615 RESID 103 (F): CA 52.830 52.830 56.247 -3.417 RESID 103 (F): CB 40.252 40.252 43.335 -3.083 RESID 104 (E): N 120.891 120.891 119.779 1.112 RESID 104 (E): HA 5.198 5.198 5.207 -0.009 RESID 104 (E): CA 52.919 52.919 54.431 -1.512 RESID 104 (E): CB 32.665 32.665 34.491 -1.826 RESID 105 (L): N 127.838 127.838 123.237 4.601 RESID 105 (L): HA 3.930 3.930 4.795 -0.865 RESID 105 (L): CA 50.966 50.966 53.334 -2.368 RESID 105 (L): CB 39.839 39.839 44.071 -4.232 RESID 106 (T): N 123.343 123.343 121.714 1.629 RESID 106 (T): HA 4.314 4.314 4.437 -0.123 RESID 106 (T): CA 59.122 59.122 62.188 -3.066 RESID 106 (T): CB 68.330 68.330 70.774 -2.444 RESID 107 (D): N 128.035 128.035 124.710 3.325 RESID 107 (D): HA 4.167 4.167 4.246 -0.079 RESID 107 (D): CA 52.595 52.595 54.773 -2.178 RESID 107 (D): CB 37.152 37.152 40.600 -3.448 RESID 108 (G): N 101.908 101.908 102.139 -0.231 RESID 108 (G): CA 43.613 43.613 45.485 -1.872 RESID 109 (K): N 120.810 120.810 117.259 3.551 RESID 109 (K): HA 4.453 4.453 4.723 -0.270 RESID 109 (K): CA 51.965 51.965 54.384 -2.419 RESID 109 (K): CB 34.435 34.435 35.078 -0.643 RESID 110 (W): N 120.865 120.865 122.337 -1.472 RESID 110 (W): HA 4.270 4.270 5.194 -0.924 RESID 110 (W): CA 54.864 54.864 57.303 -2.439 RESID 110 (W): CB 25.142 25.142 30.651 -5.509 RESID 111 (Y): N 114.452 114.452 113.688 0.764 RESID 111 (Y): HA 5.183 5.183 5.112 0.071 RESID 111 (Y): CA 53.665 53.665 56.143 -2.478 RESID 111 (Y): CB 40.644 40.644 40.287 0.357 RESID 112 (V): N 120.454 120.454 120.080 0.374 RESID 112 (V): HA 4.283 4.283 4.471 -0.188 RESID 112 (V): CA 57.745 57.745 61.022 -3.277 RESID 112 (V): CB 30.303 30.303 33.812 -3.509 RESID 113 (T): N 114.151 114.151 112.715 1.436 RESID 113 (T): HA 4.544 4.544 4.572 -0.028 RESID 113 (T): CA 57.806 57.806 61.694 -3.888 RESID 113 (T): CB 66.437 66.437 70.901 -4.465 RESID 114 (D): N 119.295 119.295 120.013 -0.718 RESID 114 (D): HA 5.159 5.159 4.941 0.218 RESID 114 (D): CA 51.066 51.066 53.777 -2.711 RESID 114 (D): CB 41.002 41.002 44.474 -3.472 RESID 115 (C): N 121.495 121.495 120.740 0.755 RESID 115 (C): HA 5.385 5.385 5.448 -0.063 RESID 115 (C): CA 54.221 54.221 56.817 -2.596 RESID 115 (C): CB 28.511 28.511 31.261 -2.750 RESID 116 (Y): N 127.613 127.613 122.031 5.582 RESID 116 (Y): HA 4.899 4.899 4.864 0.035 RESID 116 (Y): CA 55.090 55.090 58.064 -2.974 RESID 116 (Y): CB 39.100 39.100 40.908 -1.808 RESID 117 (N): N 126.273 126.273 124.506 1.767 RESID 117 (N): HA 4.670 4.670 5.075 -0.405 RESID 117 (N): CA 49.626 49.626 52.045 -2.419 RESID 117 (N): CB 39.486 39.486 41.882 -2.396 RESID 118 (D): N 124.842 124.842 126.467 -1.625 RESID 118 (D): HA 4.060 4.060 4.427 -0.367 RESID 118 (D): CA 53.561 53.561 56.493 -2.932 RESID 118 (D): CB 38.607 38.607 40.748 -2.141 RESID 119 (W): N 121.403 121.403 118.077 3.326 RESID 119 (W): HA 4.004 4.004 4.042 -0.038 RESID 119 (W): CA 58.514 58.514 58.415 0.099 RESID 119 (W): CB 27.109 27.109 29.385 -2.276 RESID 120 (Y): N 115.842 115.842 116.785 -0.943 RESID 120 (Y): HA 4.808 4.808 4.638 0.170 RESID 120 (Y): CB 34.971 34.971 37.680 -2.709 RESID 121 (N): N 115.229 115.229 120.260 -5.031 RESID 121 (N): HA 4.825 4.825 4.928 -0.103 RESID 121 (N): CA 50.580 50.580 51.519 -0.939 RESID 121 (N): CB 37.735 37.735 40.304 -2.570 RESID 122 (F): N 116.514 116.514 114.216 2.298 RESID 122 (F): HA 4.692 4.692 4.631 0.061 RESID 122 (F): CA 56.903 56.903 58.276 -1.373 RESID 122 (F): CB 37.008 37.008 38.556 -1.548 RESID 123 (D): N 116.397 116.397 120.643 -4.246 RESID 123 (D): HA 4.629 4.629 4.369 0.260 RESID 123 (D): CA 51.135 51.135 55.209 -4.074 RESID 123 (D): CB 38.284 38.284 40.182 -1.898 RESID 124 (L): N 127.948 127.948 121.438 6.510 RESID 124 (L): HA 4.380 4.380 4.802 -0.422 RESID 124 (L): CA 50.866 50.866 50.792 0.074 RESID 124 (L): CB 40.630 40.630 43.305 -2.675 RESID 125 (P): HA 4.526 4.526 4.525 0.001 RESID 125 (P): CA 59.738 59.738 61.852 -2.114 RESID 125 (P): CB 29.914 29.914 32.866 -2.952 RESID 126 (I): N 124.581 124.581 120.347 4.234 RESID 126 (I): HA 3.522 3.522 3.469 0.053 RESID 126 (I): CA 62.994 62.994 64.615 -1.621 RESID 126 (I): CB 35.641 35.641 37.356 -1.715 RESID 127 (N): N 115.351 115.351 114.472 0.879 RESID 127 (N): HA 4.510 4.510 4.563 -0.053 RESID 127 (N): CA 52.066 52.066 54.752 -2.686 RESID 127 (N): CB 34.765 34.765 38.061 -3.296 RESID 128 (E): N 117.871 117.871 117.801 0.070 RESID 128 (E): HA 4.580 4.580 4.584 -0.004 RESID 128 (E): CA 53.200 53.200 55.676 -2.476 RESID 128 (E): CB 27.574 27.574 30.047 -2.473 RESID 129 (L): N 125.598 125.598 123.143 2.455 RESID 129 (L): HA 3.929 3.929 3.923 0.006 RESID 129 (L): CA 56.888 56.888 58.814 -1.926 RESID 129 (L): CB 38.579 38.579 42.080 -3.501 RESID 130 (E): N 118.323 118.323 117.888 0.435 RESID 130 (E): HA 3.805 3.805 3.863 -0.058 RESID 130 (E): CA 57.956 57.956 59.730 -1.774 RESID 130 (E): CB 25.754 25.754 29.186 -3.432 RESID 131 (E): N 119.505 119.505 118.414 1.091 RESID 131 (E): HA 4.003 4.003 4.128 -0.125 RESID 131 (E): CA 56.386 56.386 59.501 -3.115 RESID 131 (E): CB 26.260 26.260 29.080 -2.820 RESID 132 (T): N 120.951 120.951 117.336 3.615 RESID 132 (T): HA 4.446 4.446 4.000 0.446 RESID 132 (T): CA 65.573 65.573 66.597 -1.024 RESID 132 (T): CB 65.206 65.206 68.577 -3.371 RESID 133 (I): N 122.408 122.408 121.472 0.936 RESID 133 (I): HA 3.497 3.497 3.735 -0.238 RESID 133 (I): CA 62.995 62.995 65.099 -2.104 RESID 133 (I): CB 35.865 35.865 37.545 -1.680 RESID 134 (Q): N 117.338 117.338 118.395 -1.057 RESID 134 (Q): HA 3.833 3.833 3.953 -0.120 RESID 134 (Q): CA 56.392 56.392 58.708 -2.316 RESID 134 (Q): CB 25.301 25.301 28.375 -3.074 RESID 135 (A): N 124.525 124.525 122.633 1.892 RESID 135 (A): HA 4.047 4.047 3.997 0.050 RESID 135 (A): CA 52.691 52.691 55.052 -2.361 RESID 135 (A): CB 15.340 15.340 18.045 -2.705 RESID 136 (V): N 122.904 122.904 117.063 5.841 RESID 136 (V): HA 2.608 2.608 2.672 -0.064 RESID 136 (V): CA 63.846 63.846 65.952 -2.106 RESID 136 (V): CB 28.638 28.638 30.529 -1.891 RESID 137 (Q): N 118.061 118.061 117.645 0.416 RESID 137 (Q): HA 3.927 3.927 4.273 -0.346 RESID 137 (Q): CA 55.968 55.968 58.745 -2.777 RESID 137 (Q): CB 24.495 24.495 28.211 -3.716 RESID 138 (E): N 120.790 120.790 120.679 0.111 RESID 138 (E): HA 4.045 4.045 4.026 0.019 RESID 138 (E): CA 56.867 56.867 59.580 -2.712 RESID 138 (E): CB 26.541 26.541 29.260 -2.719 RESID 139 (E): N 121.226 121.226 118.938 2.288 RESID 139 (E): HA 4.182 4.182 4.079 0.103 RESID 139 (E): CA 56.721 56.721 59.178 -2.457 RESID 139 (E): CB 25.841 25.841 29.481 -3.640 RESID 140 (N): N 120.529 120.529 118.614 1.915 RESID 140 (N): HA 4.458 4.458 4.390 0.068 RESID 140 (N): CA 52.297 52.297 56.223 -3.926 RESID 140 (N): CB 34.807 34.807 38.647 -3.840 RESID 141 (K): N 121.169 121.169 119.499 1.670 RESID 141 (K): HA 4.064 4.064 4.057 0.007 RESID 141 (K): CA 56.993 56.993 59.241 -2.248 RESID 141 (K): CB 29.629 29.629 31.982 -2.353 RESID 142 (A): N 120.854 120.854 123.102 -2.248 RESID 142 (A): HA 4.168 4.168 4.089 0.079 RESID 142 (A): CA 52.204 52.204 54.669 -2.465 RESID 142 (A): CB 15.449 15.449 18.316 -2.867 RESID 143 (F): N 120.133 120.133 118.933 1.200 RESID 143 (F): HA 4.181 4.181 4.232 -0.051 RESID 143 (F): CA 58.667 58.667 61.539 -2.873 RESID 143 (F): CB 36.480 36.480 39.438 -2.958 RESID 144 (E): N 118.965 118.965 117.108 1.857 RESID 144 (E): HA 3.785 3.785 4.182 -0.397 RESID 144 (E): CA 56.663 56.663 58.133 -1.470 RESID 144 (E): CB 27.140 27.140 29.526 -2.386 RESID 145 (E): N 116.830 116.830 118.672 -1.842 RESID 145 (E): HA 3.916 3.916 4.122 -0.206 RESID 145 (E): CA 56.276 56.276 58.628 -2.352 RESID 145 (E): CB 27.198 27.198 29.784 -2.586 RESID 146 (L): N 116.089 116.089 117.321 -1.232 RESID 146 (L): HA 4.031 4.031 4.211 -0.180 RESID 146 (L): CA 52.862 52.862 55.245 -2.383 RESID 146 (L): CB 40.904 40.904 43.725 -2.821 RESID 147 (H): N 115.784 115.784 116.960 -1.176 RESID 147 (H): HA 5.004 5.004 4.915 0.089 RESID 147 (H): CA 48.853 48.853 53.100 -4.247 RESID 147 (H): CB 25.848 25.848 30.640 -4.793 N HA C CA CB H RESID 3 (E): -0.175 -0.328 ----- -2.248 -4.985 ----- RESID 4 (E): -1.169 -0.427 ----- -1.752 -3.058 ----- RESID 5 (E): 2.888 -0.292 ----- -2.218 -0.383 ----- RESID 6 (D): 4.824 0.408 ----- -2.283 -1.137 ----- RESID 7 (F): 12.268 -1.066 ----- 2.205 -2.633 ----- RESID 8 (K): -3.666 -0.907 ----- -0.830 -5.077 ----- RESID 9 (T): -0.373 -0.396 ----- -3.044 -3.273 ----- RESID 10 (F): 3.837 -0.394 ----- -2.179 -3.065 ----- RESID 11 (L): 1.174 -0.341 ----- -3.047 -2.599 ----- RESID 12 (Q): -0.273 -0.258 ----- -2.652 -3.083 ----- RESID 13 (K): 2.080 -0.658 ----- -1.214 -2.810 ----- RESID 14 (F): -0.265 -0.532 ----- -1.242 -1.195 ----- RESID 15 (T): -6.851 -0.348 ----- -1.980 -1.616 ----- RESID 16 (S): -3.999 -0.479 ----- -1.790 -2.403 ----- RESID 17 (S): -0.538 -0.255 ----- -4.246 -5.263 ----- RESID 18 (A): 7.258 -0.494 ----- -3.065 -1.502 ----- RESID 19 (S): -3.870 -0.154 ----- -3.575 -3.392 ----- RESID 20 (F): 3.081 -0.204 ----- -1.356 -2.367 ----- RESID 21 (Q): 2.534 -0.573 ----- -1.880 -3.439 ----- RESID 22 (Y): -5.956 -0.073 ----- -0.965 -2.023 ----- RESID 23 (S): 0.139 0.021 ----- -2.507 -2.253 ----- RESID 24 (R): 1.874 0.130 ----- -4.263 -2.579 ----- RESID 25 (I): -1.306 -0.138 ----- -2.764 -3.224 ----- RESID 26 (K): -0.027 0.178 ----- -4.656 -4.435 ----- RESID 27 (F): 2.276 -0.625 ----- 0.294 -1.208 ----- RESID 28 (P): ----- -0.031 ----- -3.568 -1.663 ----- RESID 29 (L): -0.515 -0.268 ----- -2.233 -3.979 ----- RESID 30 (K): -1.994 -0.317 ----- -0.576 -2.448 ----- RESID 31 (S): 0.040 0.087 ----- -1.570 -4.511 ----- RESID 32 (P): ----- 0.231 ----- -3.028 -2.567 ----- RESID 33 (I): 0.176 -0.018 ----- -2.049 0.281 ----- RESID 34 (A): -0.876 0.105 ----- -2.724 -0.867 ----- RESID 35 (L): -2.052 0.113 ----- -2.953 -3.061 ----- RESID 36 (L): 1.599 -0.605 ----- -1.875 -1.741 ----- RESID 37 (K): -3.109 -0.024 ----- -2.255 -2.313 ----- RESID 38 (D): 0.454 -0.212 ----- -2.363 -2.663 ----- RESID 39 (D): -1.022 -0.430 ----- -2.034 -4.916 ----- RESID 40 (G): -0.738 ----- ----- -1.567 ----- ----- RESID 41 (E): -7.229 0.180 ----- -0.812 2.643 ----- RESID 42 (T): 3.472 -0.002 ----- -2.518 -3.014 ----- RESID 43 (E): -1.350 0.687 ----- -3.775 -1.322 ----- RESID 44 (Q): 2.890 -0.251 ----- -2.945 -3.913 ----- RESID 45 (T): 0.225 0.211 ----- -3.911 -2.491 ----- RESID 46 (F): -0.629 -0.145 ----- -3.242 -3.765 ----- RESID 47 (P): ----- -0.134 ----- -2.799 -2.170 ----- RESID 48 (F): 2.306 0.143 ----- -1.846 -3.766 ----- RESID 49 (T): -4.275 -0.391 ----- -2.268 -3.296 ----- RESID 50 (R): -0.703 -1.907 ----- -1.780 -1.537 ----- RESID 51 (E): 1.588 0.018 ----- -2.346 -3.532 ----- RESID 52 (K): 1.568 -0.117 ----- -2.968 -0.888 ----- RESID 53 (W): -6.660 -0.703 ----- -1.625 -2.826 ----- RESID 54 (A): 2.849 -0.085 ----- -2.884 -5.559 ----- RESID 55 (L): 1.542 -0.798 ----- 0.162 -0.870 ----- RESID 56 (L): -1.227 -0.102 ----- -2.605 -1.234 ----- RESID 57 (D): -1.003 -0.016 ----- -5.075 -2.444 ----- RESID 58 (E): -2.263 -0.293 ----- -3.155 -2.597 ----- RESID 59 (E): 1.245 -0.464 ----- -2.122 -2.887 ----- RESID 60 (T): -0.232 -0.381 ----- -2.175 -3.581 ----- RESID 61 (L): -1.403 -0.375 ----- -3.227 -1.405 ----- RESID 62 (K): -1.037 -0.168 ----- -2.541 -3.362 ----- RESID 63 (E): 3.323 -0.231 ----- -0.681 -2.552 ----- RESID 64 (G): 3.649 ----- ----- -1.179 ----- ----- RESID 65 (R): -0.098 -0.294 ----- -1.525 -2.810 ----- RESID 66 (T): 3.182 -0.105 ----- -2.639 -2.893 ----- RESID 67 (T): 1.934 -0.363 ----- -1.774 -2.781 ----- RESID 68 (E): 2.491 -0.219 ----- -2.156 -4.190 ----- RESID 69 (E): 3.368 -0.252 ----- -1.957 -3.268 ----- RESID 70 (E): 1.678 -0.334 ----- -1.778 -5.149 ----- RESID 71 (G): -1.735 ----- ----- -1.833 ----- ----- RESID 72 (G): 1.570 ----- ----- -3.134 ----- ----- RESID 73 (T): 1.706 -0.481 ----- -2.336 -3.486 ----- RESID 74 (Y): 2.543 -0.142 ----- 0.453 -2.863 ----- RESID 75 (I): 1.465 -0.105 ----- -2.145 -2.873 ----- RESID 76 (S): 0.595 -0.145 ----- -2.949 -2.230 ----- RESID 77 (H): -4.187 0.284 ----- -3.307 -4.418 ----- RESID 78 (F): 0.783 0.168 ----- -1.866 -4.452 ----- RESID 79 (T): 2.333 -0.396 ----- -2.536 -4.579 ----- RESID 80 (V): -0.464 -0.181 ----- -0.714 -1.650 ----- RESID 81 (N): 7.277 0.103 ----- -4.096 -3.017 ----- RESID 82 (E): -0.248 0.051 ----- -1.676 -3.109 ----- RESID 83 (P): ----- 0.184 ----- -1.082 -2.793 ----- RESID 84 (A): -4.314 0.614 ----- -3.436 -2.533 ----- RESID 85 (H): 0.539 0.051 ----- -2.880 -4.009 ----- RESID 86 (K): 0.825 0.250 ----- -3.650 -2.729 ----- RESID 87 (E): -0.118 0.476 ----- -2.531 -4.698 ----- RESID 88 (F): 0.796 0.174 ----- -3.246 -0.621 ----- RESID 89 (E): -2.441 0.163 ----- -2.731 -1.840 ----- RESID 90 (A): -1.883 0.001 ----- -3.606 -0.977 ----- RESID 91 (G): -3.581 ----- ----- -2.787 ----- ----- RESID 92 (Y): -0.865 -0.378 ----- -2.849 -3.092 ----- RESID 93 (D): -0.021 -0.233 ----- -2.709 -2.297 ----- RESID 94 (E): -2.764 -0.093 ----- -2.936 -4.037 ----- RESID 95 (S): -1.649 0.197 ----- -3.775 -1.335 ----- RESID 96 (E): 2.571 -0.302 ----- -2.067 -2.807 ----- RESID 97 (P): ----- -0.230 ----- -1.620 -2.821 ----- RESID 98 (S): 5.418 -0.203 ----- -0.764 -4.623 ----- RESID 99 (L): -1.115 0.007 ----- -3.801 -1.744 ----- RESID 100 (R): -0.276 0.137 ----- -2.619 -2.382 ----- RESID 101 (V): -0.670 -0.082 ----- -2.033 -1.672 ----- RESID 102 (V): -0.369 0.235 ----- -3.763 -1.876 ----- RESID 103 (F): -1.085 0.615 ----- -3.417 -3.083 ----- RESID 104 (E): 1.112 -0.009 ----- -1.512 -1.826 ----- RESID 105 (L): 4.601 -0.865 ----- -2.368 -4.232 ----- RESID 106 (T): 1.629 -0.123 ----- -3.066 -2.444 ----- RESID 107 (D): 3.325 -0.079 ----- -2.178 -3.448 ----- RESID 108 (G): -0.231 ----- ----- -1.872 ----- ----- RESID 109 (K): 3.551 -0.270 ----- -2.419 -0.643 ----- RESID 110 (W): -1.472 -0.924 ----- -2.439 -5.509 ----- RESID 111 (Y): 0.764 0.071 ----- -2.478 0.357 ----- RESID 112 (V): 0.374 -0.188 ----- -3.277 -3.509 ----- RESID 113 (T): 1.436 -0.028 ----- -3.888 -4.465 ----- RESID 114 (D): -0.718 0.218 ----- -2.711 -3.472 ----- RESID 115 (C): 0.755 -0.063 ----- -2.596 -2.750 ----- RESID 116 (Y): 5.582 0.035 ----- -2.974 -1.808 ----- RESID 117 (N): 1.767 -0.405 ----- -2.419 -2.396 ----- RESID 118 (D): -1.625 -0.367 ----- -2.932 -2.141 ----- RESID 119 (W): 3.326 -0.038 ----- 0.099 -2.276 ----- RESID 120 (Y): -0.943 0.170 ----- ----- -2.709 ----- RESID 121 (N): -5.031 -0.103 ----- -0.939 -2.570 ----- RESID 122 (F): 2.298 0.061 ----- -1.373 -1.548 ----- RESID 123 (D): -4.246 0.260 ----- -4.074 -1.898 ----- RESID 124 (L): 6.510 -0.422 ----- 0.074 -2.675 ----- RESID 125 (P): ----- 0.001 ----- -2.114 -2.952 ----- RESID 126 (I): 4.234 0.053 ----- -1.621 -1.715 ----- RESID 127 (N): 0.879 -0.053 ----- -2.686 -3.296 ----- RESID 128 (E): 0.070 -0.004 ----- -2.476 -2.473 ----- RESID 129 (L): 2.455 0.006 ----- -1.926 -3.501 ----- RESID 130 (E): 0.435 -0.058 ----- -1.774 -3.432 ----- RESID 131 (E): 1.091 -0.125 ----- -3.115 -2.820 ----- RESID 132 (T): 3.615 0.446 ----- -1.024 -3.371 ----- RESID 133 (I): 0.936 -0.238 ----- -2.104 -1.680 ----- RESID 134 (Q): -1.057 -0.120 ----- -2.316 -3.074 ----- RESID 135 (A): 1.892 0.050 ----- -2.361 -2.705 ----- RESID 136 (V): 5.841 -0.064 ----- -2.106 -1.891 ----- RESID 137 (Q): 0.416 -0.346 ----- -2.777 -3.716 ----- RESID 138 (E): 0.111 0.019 ----- -2.712 -2.719 ----- RESID 139 (E): 2.288 0.103 ----- -2.457 -3.640 ----- RESID 140 (N): 1.915 0.068 ----- -3.926 -3.840 ----- RESID 141 (K): 1.670 0.007 ----- -2.248 -2.353 ----- RESID 142 (A): -2.248 0.079 ----- -2.465 -2.867 ----- RESID 143 (F): 1.200 -0.051 ----- -2.873 -2.958 ----- RESID 144 (E): 1.857 -0.397 ----- -1.470 -2.386 ----- RESID 145 (E): -1.842 -0.206 ----- -2.352 -2.586 ----- RESID 146 (L): -1.232 -0.180 ----- -2.383 -2.821 ----- RESID 147 (H): -1.176 0.089 ----- -4.247 -4.793 ----- DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 140 Average Difference: -0.466 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 140 Average Difference: 0.147 +/- 0.338 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: 2.567 ppm Count: 145 Average Difference: 2.341 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 3.024 ppm Count: 140 Average Difference: 2.758 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 124.924 -1.250 RESID 2 (A): HA 4.262 4.262 4.606 -0.344 RESID 2 (A): CA 49.905 49.905 51.773 -1.868 RESID 2 (A): CB 16.707 16.707 17.604 -0.897 RESID 3 (E): N 120.007 120.007 123.009 -3.002 RESID 3 (E): HA 4.182 4.182 4.437 -0.255 RESID 3 (E): CA 53.993 53.993 56.184 -2.191 RESID 3 (E): CB 27.379 27.379 31.523 -4.144 RESID 4 (E): N 121.709 121.709 124.377 -2.668 RESID 4 (E): HA 4.288 4.288 4.497 -0.209 RESID 4 (E): CA 53.126 53.126 54.967 -1.841 RESID 4 (E): CB 28.453 28.453 31.095 -2.642 RESID 5 (E): N 124.201 124.201 120.634 3.567 RESID 5 (E): HA 4.069 4.069 4.433 -0.364 RESID 5 (E): CA 54.491 54.491 56.337 -1.846 RESID 5 (E): CB 30.450 30.450 31.041 -0.591 RESID 6 (D): N 127.838 127.838 125.363 2.475 RESID 6 (D): HA 4.667 4.667 4.727 -0.060 RESID 6 (D): CA 51.768 51.768 53.651 -1.883 RESID 6 (D): CB 40.407 40.407 42.528 -2.121 RESID 7 (F): N 129.423 129.423 125.340 4.083 RESID 7 (F): HA 3.372 3.372 3.747 -0.375 RESID 7 (F): CA 60.165 60.165 60.540 -0.375 RESID 7 (F): CB 36.506 36.506 38.564 -2.058 RESID 8 (K): N 117.736 117.736 120.293 -2.557 RESID 8 (K): HA 3.485 3.485 3.736 -0.251 RESID 8 (K): CA 57.322 57.322 59.270 -1.948 RESID 8 (K): CB 28.874 28.874 31.713 -2.839 RESID 9 (T): N 117.018 117.018 116.858 0.160 RESID 9 (T): HA 3.747 3.747 4.186 -0.439 RESID 9 (T): CA 63.682 63.682 66.727 -3.045 RESID 9 (T): CB 65.715 65.715 68.469 -2.754 RESID 10 (F): N 123.333 123.333 123.554 -0.221 RESID 10 (F): HA 4.082 4.082 4.299 -0.217 RESID 10 (F): CA 57.766 57.766 61.461 -3.695 RESID 10 (F): CB 34.910 34.910 38.641 -3.731 RESID 11 (L): N 121.781 121.781 119.392 2.389 RESID 11 (L): HA 2.811 2.811 3.392 -0.581 RESID 11 (L): CA 54.264 54.264 58.064 -3.800 RESID 11 (L): CB 38.576 38.576 41.585 -3.009 RESID 12 (Q): N 117.748 117.748 118.333 -0.585 RESID 12 (Q): HA 3.703 3.703 3.891 -0.188 RESID 12 (Q): CA 55.871 55.871 59.114 -3.243 RESID 12 (Q): CB 25.433 25.433 28.495 -3.062 RESID 13 (K): N 120.826 120.826 119.999 0.827 RESID 13 (K): HA 3.479 3.479 3.994 -0.515 RESID 13 (K): CA 56.725 56.725 59.386 -2.661 RESID 13 (K): CB 29.277 29.277 32.098 -2.821 RESID 14 (F): N 120.031 120.031 120.512 -0.481 RESID 14 (F): HA 3.951 3.951 4.448 -0.497 RESID 14 (F): CA 59.834 59.834 61.058 -1.224 RESID 14 (F): CB 38.029 38.029 39.005 -0.976 RESID 15 (T): N 102.008 102.008 108.583 -6.575 RESID 15 (T): HA 4.125 4.125 4.395 -0.270 RESID 15 (T): CA 59.674 59.674 63.114 -3.440 RESID 15 (T): CB 67.186 67.186 69.379 -2.192 RESID 16 (S): N 111.888 111.888 115.846 -3.958 RESID 16 (S): HA 4.149 4.149 4.950 -0.801 RESID 16 (S): CA 55.591 55.591 56.958 -1.367 RESID 16 (S): CB 62.059 62.059 64.331 -2.272 RESID 17 (S): N 115.534 115.534 116.101 -0.567 RESID 17 (S): HA 4.593 4.593 4.756 -0.163 RESID 17 (S): CA 53.397 53.397 58.509 -5.112 RESID 17 (S): CB 61.210 61.210 63.976 -2.766 RESID 18 (A): N 133.743 133.743 132.068 1.675 RESID 18 (A): HA 3.910 3.910 4.122 -0.212 RESID 18 (A): CA 52.774 52.774 55.559 -2.785 RESID 18 (A): CB 17.629 17.629 19.195 -1.566 RESID 19 (S): N 111.663 111.663 115.091 -3.428 RESID 19 (S): HA 4.226 4.226 4.408 -0.182 RESID 19 (S): CA 58.790 58.790 61.628 -2.838 RESID 19 (S): CB 59.603 59.603 63.147 -3.544 RESID 20 (F): N 124.209 124.209 123.876 0.333 RESID 20 (F): HA 4.178 4.178 4.325 -0.147 RESID 20 (F): CA 58.727 58.727 60.224 -1.497 RESID 20 (F): CB 36.641 36.641 39.071 -2.430 RESID 21 (Q): N 122.127 122.127 118.447 3.680 RESID 21 (Q): HA 3.329 3.329 3.694 -0.365 RESID 21 (Q): CA 57.559 57.559 59.263 -1.704 RESID 21 (Q): CB 24.851 24.851 28.470 -3.619 RESID 22 (Y): N 113.029 113.029 118.726 -5.697 RESID 22 (Y): HA 4.001 4.001 4.015 -0.014 RESID 22 (Y): CA 59.862 59.862 60.548 -0.686 RESID 22 (Y): CB 36.171 36.171 38.334 -2.163 RESID 23 (S): N 113.015 113.015 111.350 1.665 RESID 23 (S): HA 4.448 4.448 4.349 0.099 RESID 23 (S): CA 57.971 57.971 60.513 -2.542 RESID 23 (S): CB 60.566 60.566 62.985 -2.419 RESID 24 (R): N 121.083 121.083 118.276 2.807 RESID 24 (R): HA 4.618 4.618 4.891 -0.273 RESID 24 (R): CA 50.270 50.270 54.327 -4.057 RESID 24 (R): CB 27.106 27.106 30.461 -3.355 RESID 25 (I): N 118.505 118.505 121.165 -2.660 RESID 25 (I): HA 4.285 4.285 4.818 -0.533 RESID 25 (I): CA 57.702 57.702 60.268 -2.566 RESID 25 (I): CB 37.212 37.212 39.368 -2.156 RESID 26 (K): N 128.193 128.193 128.640 -0.447 RESID 26 (K): HA 4.215 4.215 4.047 0.168 RESID 26 (K): CA 51.924 51.924 56.026 -4.102 RESID 26 (K): CB 28.959 28.959 32.725 -3.766 RESID 27 (F): N 120.181 120.181 121.674 -1.493 RESID 27 (F): HA 4.418 4.418 5.078 -0.660 RESID 27 (F): CA 54.199 54.199 53.763 0.436 RESID 27 (F): CB 37.893 37.893 38.868 -0.975 RESID 28 (P): HA 4.837 4.837 4.672 0.165 RESID 28 (P): CA 59.214 59.214 62.898 -3.683 RESID 28 (P): CB 31.351 31.351 33.002 -1.651 RESID 29 (L): N 119.900 119.900 119.259 0.641 RESID 29 (L): HA 4.161 4.161 4.646 -0.485 RESID 29 (L): CA 52.321 52.321 54.545 -2.224 RESID 29 (L): CB 38.895 38.895 43.388 -4.493 RESID 30 (K): N 118.355 118.355 117.608 0.747 RESID 30 (K): HA 3.898 3.898 4.358 -0.460 RESID 30 (K): CA 57.617 57.617 56.289 1.327 RESID 30 (K): CB 30.548 30.548 34.346 -3.799 RESID 31 (S): N 115.800 115.800 117.427 -1.627 RESID 31 (S): HA 4.955 4.955 4.464 0.491 RESID 31 (S): CA 53.576 53.576 55.332 -1.756 RESID 31 (S): CB 58.994 58.994 63.164 -4.170 RESID 32 (P): HA 4.838 4.838 4.420 0.418 RESID 32 (P): CA 59.702 59.702 63.072 -3.370 RESID 32 (P): CB 30.240 30.240 32.233 -1.993 RESID 33 (I): N 121.187 121.187 125.420 -4.233 RESID 33 (I): HA 4.159 4.159 4.283 -0.124 RESID 33 (I): CA 59.546 59.546 60.964 -1.418 RESID 33 (I): CB 37.204 37.204 36.789 0.414 RESID 34 (A): N 131.192 131.192 131.007 0.185 RESID 34 (A): HA 5.175 5.175 5.115 0.060 RESID 34 (A): CA 48.478 48.478 51.308 -2.830 RESID 34 (A): CB 18.696 18.696 20.237 -1.541 RESID 35 (L): N 121.586 121.586 122.176 -0.590 RESID 35 (L): HA 4.931 4.931 4.793 0.138 RESID 35 (L): CA 50.371 50.371 52.675 -2.304 RESID 35 (L): CB 43.103 43.103 45.588 -2.485 RESID 36 (L): N 121.259 121.259 118.907 2.352 RESID 36 (L): HA 4.667 4.667 5.098 -0.431 RESID 36 (L): CA 51.624 51.624 53.407 -1.783 RESID 36 (L): CB 41.877 41.877 43.616 -1.739 RESID 37 (K): N 119.341 119.341 123.978 -4.637 RESID 37 (K): HA 4.308 4.308 4.192 0.116 RESID 37 (K): CA 54.143 54.143 56.462 -2.318 RESID 37 (K): CB 31.174 31.174 32.791 -1.617 RESID 38 (D): N 119.720 119.720 117.843 1.877 RESID 38 (D): HA 4.298 4.298 4.537 -0.239 RESID 38 (D): CA 53.519 53.519 54.474 -0.954 RESID 38 (D): CB 37.584 37.584 39.697 -2.113 RESID 39 (D): N 116.408 116.408 119.837 -3.429 RESID 39 (D): HA 4.361 4.361 4.773 -0.412 RESID 39 (D): CA 51.506 51.506 53.411 -1.905 RESID 39 (D): CB 37.297 37.297 40.971 -3.674 RESID 40 (G): N 108.598 108.598 112.987 -4.389 RESID 40 (G): CA 43.584 43.584 46.885 -3.301 RESID 41 (E): N 117.861 117.861 124.838 -6.977 RESID 41 (E): HA 4.450 4.450 4.345 0.105 RESID 41 (E): CA 54.511 54.511 55.087 -0.576 RESID 41 (E): CB 30.945 30.945 28.259 2.686 RESID 42 (T): N 119.928 119.928 115.565 4.363 RESID 42 (T): HA 4.194 4.194 4.324 -0.130 RESID 42 (T): CA 60.176 60.176 61.904 -1.728 RESID 42 (T): CB 66.163 66.163 69.562 -3.399 RESID 43 (E): N 125.102 125.102 126.454 -1.352 RESID 43 (E): HA 4.893 4.893 4.257 0.636 RESID 43 (E): CA 53.090 53.090 56.285 -3.196 RESID 43 (E): CB 29.061 29.061 30.834 -1.773 RESID 44 (Q): N 124.959 124.959 120.726 4.233 RESID 44 (Q): HA 4.462 4.462 4.768 -0.306 RESID 44 (Q): CA 52.126 52.126 54.590 -2.464 RESID 44 (Q): CB 29.176 29.176 33.026 -3.850 RESID 45 (T): N 113.767 113.767 114.020 -0.253 RESID 45 (T): HA 5.634 5.634 5.355 0.279 RESID 45 (T): CA 56.385 56.385 60.401 -4.016 RESID 45 (T): CB 68.822 68.822 71.381 -2.559 RESID 46 (F): N 120.057 120.057 120.807 -0.750 RESID 46 (F): HA 4.805 4.805 5.004 -0.199 RESID 46 (F): CA 51.951 51.951 55.574 -3.623 RESID 46 (F): CB 38.493 38.493 42.769 -4.276 RESID 47 (P): HA 4.373 4.373 4.260 0.113 RESID 47 (P): CA 60.066 60.066 62.408 -2.342 RESID 47 (P): CB 29.969 29.969 32.025 -2.056 RESID 48 (F): N 129.118 129.118 116.960 12.158 RESID 48 (F): HA 4.716 4.716 4.918 -0.202 RESID 48 (F): CA 53.642 53.642 55.489 -1.847 RESID 48 (F): CB 34.495 34.495 39.494 -4.999 RESID 49 (T): N 113.109 113.109 114.131 -1.022 RESID 49 (T): HA 4.297 4.297 4.624 -0.327 RESID 49 (T): CA 58.197 58.197 59.531 -1.334 RESID 49 (T): CB 66.854 66.854 72.051 -5.197 RESID 50 (R): N 119.044 119.044 121.849 -2.805 RESID 50 (R): HA 2.456 2.456 4.156 -1.700 RESID 50 (R): CA 56.521 56.521 58.978 -2.457 RESID 50 (R): CB 28.315 28.315 29.827 -1.512 RESID 51 (E): N 120.630 120.630 116.677 3.953 RESID 51 (E): HA 4.196 4.196 4.076 0.120 RESID 51 (E): CA 54.701 54.701 58.053 -3.352 RESID 51 (E): CB 24.324 24.324 29.205 -4.881 RESID 52 (K): N 115.141 115.141 115.786 -0.645 RESID 52 (K): HA 4.292 4.292 4.585 -0.293 RESID 52 (K): CA 53.187 53.187 55.492 -2.305 RESID 52 (K): CB 31.194 31.194 32.646 -1.452 RESID 53 (W): N 117.588 117.588 123.041 -5.453 RESID 53 (W): HA 4.282 4.282 4.538 -0.256 RESID 53 (W): CA 56.561 56.561 58.217 -1.656 RESID 53 (W): CB 28.574 28.574 30.675 -2.101 RESID 54 (A): N 131.231 131.231 123.379 7.852 RESID 54 (A): HA 4.222 4.222 4.178 0.044 RESID 54 (A): CA 47.138 47.138 50.434 -3.296 RESID 54 (A): CB 16.566 16.566 20.320 -3.754 RESID 55 (L): N 122.229 122.229 124.405 -2.176 RESID 55 (L): HA 3.636 3.636 4.468 -0.832 RESID 55 (L): CA 52.591 52.591 54.912 -2.321 RESID 55 (L): CB 38.885 38.885 42.304 -3.419 RESID 56 (L): N 124.239 124.239 119.344 4.895 RESID 56 (L): HA 4.376 4.376 4.442 -0.066 RESID 56 (L): CA 51.116 51.116 53.226 -2.110 RESID 56 (L): CB 42.152 42.152 45.860 -3.708 RESID 57 (D): N 118.843 118.843 120.390 -1.547 RESID 57 (D): HA 4.780 4.780 5.138 -0.358 RESID 57 (D): CA 48.825 48.825 53.614 -4.789 RESID 57 (D): CB 40.656 40.656 43.204 -2.548 RESID 58 (E): N 118.066 118.066 120.490 -2.424 RESID 58 (E): HA 3.732 3.732 4.037 -0.305 RESID 58 (E): CA 56.148 56.148 59.918 -3.770 RESID 58 (E): CB 27.179 27.179 29.901 -2.722 RESID 59 (E): N 116.745 116.745 116.462 0.283 RESID 59 (E): HA 3.867 3.867 4.249 -0.382 RESID 59 (E): CA 55.484 55.484 58.289 -2.805 RESID 59 (E): CB 26.612 26.612 28.738 -2.126 RESID 60 (T): N 116.240 116.240 116.619 -0.379 RESID 60 (T): HA 3.840 3.840 4.268 -0.428 RESID 60 (T): CA 63.401 63.401 65.776 -2.375 RESID 60 (T): CB 65.583 65.583 68.939 -3.356 RESID 61 (L): N 119.699 119.699 120.285 -0.586 RESID 61 (L): HA 3.711 3.711 4.103 -0.392 RESID 61 (L): CA 50.367 50.367 53.861 -3.494 RESID 61 (L): CB 37.650 37.650 39.088 -1.438 RESID 62 (K): N 119.750 119.750 121.380 -1.630 RESID 62 (K): HA 4.357 4.357 4.710 -0.353 RESID 62 (K): CA 52.658 52.658 55.206 -2.548 RESID 62 (K): CB 32.102 32.102 35.518 -3.416 RESID 63 (E): N 123.316 123.316 120.499 2.817 RESID 63 (E): HA 4.298 4.298 4.469 -0.171 RESID 63 (E): CA 53.975 53.975 55.337 -1.362 RESID 63 (E): CB 28.396 28.396 31.155 -2.759 RESID 64 (G): N 111.768 111.768 110.097 1.671 RESID 64 (G): CA 43.464 43.464 45.063 -1.599 RESID 65 (R): N 119.868 119.868 118.950 0.918 RESID 65 (R): HA 5.097 5.097 5.255 -0.158 RESID 65 (R): CA 52.906 52.906 54.828 -1.922 RESID 65 (R): CB 30.411 30.411 32.064 -1.653 RESID 66 (T): N 119.750 119.750 117.344 2.406 RESID 66 (T): HA 4.633 4.633 4.495 0.138 RESID 66 (T): CA 58.475 58.475 61.757 -3.282 RESID 66 (T): CB 68.567 68.567 69.837 -1.270 RESID 67 (T): N 120.448 120.448 116.143 4.305 RESID 67 (T): HA 4.693 4.693 4.750 -0.057 RESID 67 (T): CA 59.214 59.214 61.536 -2.322 RESID 67 (T): CB 67.414 67.414 70.929 -3.515 RESID 68 (E): N 125.400 125.400 121.627 3.773 RESID 68 (E): HA 4.387 4.387 4.738 -0.351 RESID 68 (E): CA 52.859 52.859 55.199 -2.340 RESID 68 (E): CB 28.036 28.036 33.058 -5.022 RESID 69 (E): N 123.427 123.427 119.929 3.498 RESID 69 (E): HA 4.000 4.000 4.254 -0.254 RESID 69 (E): CA 56.050 56.050 58.079 -2.029 RESID 69 (E): CB 27.102 27.102 29.895 -2.793 RESID 70 (E): N 117.356 117.356 118.434 -1.078 RESID 70 (E): HA 4.162 4.162 4.497 -0.335 RESID 70 (E): CA 54.531 54.531 56.416 -1.885 RESID 70 (E): CB 26.435 26.435 30.799 -4.364 RESID 71 (G): N 107.407 107.407 109.367 -1.960 RESID 71 (G): CA 42.704 42.704 44.672 -1.968 RESID 72 (G): N 109.557 109.557 109.378 0.179 RESID 72 (G): CA 42.340 42.340 44.445 -2.105 RESID 73 (T): N 118.184 118.184 115.813 2.371 RESID 73 (T): HA 4.857 4.857 4.505 0.352 RESID 73 (T): CA 59.730 59.730 61.386 -1.657 RESID 73 (T): CB 67.574 67.574 70.241 -2.667 RESID 74 (Y): N 131.149 131.149 127.658 3.491 RESID 74 (Y): HA 4.168 4.168 3.570 0.598 RESID 74 (Y): CA 55.312 55.312 57.496 -2.184 RESID 74 (Y): CB 37.758 37.758 38.083 -0.325 RESID 75 (I): N 129.048 129.048 127.920 1.128 RESID 75 (I): HA 4.448 4.448 4.435 0.013 RESID 75 (I): CA 57.779 57.779 59.977 -2.198 RESID 75 (I): CB 38.479 38.479 40.943 -2.464 RESID 76 (S): N 121.904 121.904 117.641 4.263 RESID 76 (S): HA 5.030 5.030 5.089 -0.059 RESID 76 (S): CA 53.413 53.413 56.788 -3.376 RESID 76 (S): CB 61.927 61.927 64.231 -2.304 RESID 77 (H): N 118.440 118.440 120.782 -2.342 RESID 77 (H): HA 5.014 5.014 4.819 0.195 RESID 77 (H): CA 50.688 50.688 54.247 -3.559 RESID 77 (H): CB 27.929 27.929 32.828 -4.899 RESID 78 (F): N 120.652 120.652 121.063 -0.411 RESID 78 (F): HA 5.173 5.173 4.651 0.522 RESID 78 (F): CA 56.232 56.232 59.266 -3.034 RESID 78 (F): CB 35.559 35.559 39.051 -3.492 RESID 79 (T): N 117.865 117.865 115.869 1.996 RESID 79 (T): HA 3.776 3.776 4.168 -0.392 RESID 79 (T): CA 59.561 59.561 61.726 -2.165 RESID 79 (T): CB 64.685 64.685 69.194 -4.509 RESID 80 (V): N 121.160 121.160 121.637 -0.477 RESID 80 (V): HA 4.068 4.068 4.216 -0.148 RESID 80 (V): CA 59.899 59.899 61.403 -1.504 RESID 80 (V): CB 32.895 32.895 34.178 -1.283 RESID 81 (N): N 128.181 128.181 123.697 4.484 RESID 81 (N): HA 4.875 4.875 4.799 0.076 RESID 81 (N): CA 49.074 49.074 52.879 -3.805 RESID 81 (N): CB 36.209 36.209 39.428 -3.219 RESID 82 (E): N 121.769 121.769 122.603 -0.834 RESID 82 (E): HA 4.781 4.781 4.722 0.059 RESID 82 (E): CA 51.861 51.861 54.151 -2.290 RESID 82 (E): CB 27.038 27.038 30.150 -3.112 RESID 83 (P): HA 4.209 4.209 4.436 -0.227 RESID 83 (P): CA 63.451 63.451 64.482 -1.031 RESID 83 (P): CB 29.466 29.466 32.108 -2.643 RESID 84 (A): N 113.294 113.294 117.143 -3.849 RESID 84 (A): HA 4.676 4.676 4.294 0.382 RESID 84 (A): CA 47.925 47.925 51.578 -3.653 RESID 84 (A): CB 17.610 17.610 20.156 -2.546 RESID 85 (H): N 119.622 119.622 119.109 0.513 RESID 85 (H): HA 5.579 5.579 5.862 -0.283 RESID 85 (H): CA 52.829 52.829 55.135 -2.306 RESID 85 (H): CB 28.755 28.755 33.678 -4.923 RESID 86 (K): N 124.978 124.978 124.213 0.765 RESID 86 (K): HA 5.010 5.010 4.742 0.268 RESID 86 (K): CA 51.323 51.323 56.178 -4.855 RESID 86 (K): CB 34.290 34.290 35.110 -0.820 RESID 87 (E): N 119.737 119.737 123.278 -3.541 RESID 87 (E): HA 5.601 5.601 4.722 0.879 RESID 87 (E): CA 52.704 52.704 56.227 -3.523 RESID 87 (E): CB 29.281 29.281 31.392 -2.111 RESID 88 (F): N 125.272 125.272 120.693 4.579 RESID 88 (F): HA 4.715 4.715 4.526 0.189 RESID 88 (F): CA 53.663 53.663 57.122 -3.459 RESID 88 (F): CB 41.463 41.463 42.753 -1.290 RESID 89 (E): N 125.171 125.171 128.116 -2.945 RESID 89 (E): HA 5.310 5.310 4.971 0.339 RESID 89 (E): CA 51.795 51.795 55.066 -3.271 RESID 89 (E): CB 32.550 32.550 33.916 -1.366 RESID 90 (A): N 123.704 123.704 127.620 -3.916 RESID 90 (A): HA 5.367 5.367 5.118 0.249 RESID 90 (A): CA 46.881 46.881 50.168 -3.287 RESID 90 (A): CB 21.262 21.262 21.749 -0.487 RESID 91 (G): N 106.808 106.808 110.409 -3.601 RESID 91 (G): CA 43.188 43.188 45.610 -2.422 RESID 92 (Y): N 118.939 118.939 120.014 -1.075 RESID 92 (Y): HA 4.733 4.733 5.196 -0.463 RESID 92 (Y): CA 54.409 54.409 58.487 -4.078 RESID 92 (Y): CB 36.373 36.373 39.743 -3.370 RESID 93 (D): N 121.558 121.558 121.196 0.362 RESID 93 (D): HA 4.314 4.314 4.496 -0.182 RESID 93 (D): CA 52.738 52.738 55.675 -2.937 RESID 93 (D): CB 39.069 39.069 41.821 -2.752 RESID 94 (E): N 119.338 119.338 121.369 -2.031 RESID 94 (E): HA 3.931 3.931 4.036 -0.105 RESID 94 (E): CA 55.269 55.269 57.918 -2.649 RESID 94 (E): CB 25.439 25.439 29.451 -4.012 RESID 95 (S): N 113.672 113.672 113.911 -0.239 RESID 95 (S): HA 4.725 4.725 4.726 -0.001 RESID 95 (S): CA 54.583 54.583 57.621 -3.038 RESID 95 (S): CB 62.698 62.698 64.859 -2.161 RESID 96 (E): N 122.863 122.863 119.984 2.879 RESID 96 (E): HA 4.432 4.432 4.722 -0.290 RESID 96 (E): CA 52.332 52.332 53.649 -1.317 RESID 96 (E): CB 26.104 26.104 29.260 -3.156 RESID 97 (P): HA 4.389 4.389 4.772 -0.383 RESID 97 (P): CA 61.454 61.454 62.702 -1.248 RESID 97 (P): CB 29.668 29.668 33.144 -3.476 RESID 98 (S): N 118.366 118.366 113.721 4.645 RESID 98 (S): HA 4.615 4.615 4.987 -0.372 RESID 98 (S): CA 57.502 57.502 58.772 -1.270 RESID 98 (S): CB 61.792 61.792 65.955 -4.163 RESID 99 (L): N 121.485 121.485 123.255 -1.770 RESID 99 (L): HA 5.180 5.180 4.967 0.213 RESID 99 (L): CA 51.593 51.593 54.324 -2.731 RESID 99 (L): CB 43.908 43.908 45.443 -1.535 RESID 100 (R): N 125.811 125.811 126.544 -0.733 RESID 100 (R): HA 5.758 5.758 5.329 0.429 RESID 100 (R): CA 52.224 52.224 55.423 -3.199 RESID 100 (R): CB 31.740 31.740 33.825 -2.085 RESID 101 (V): N 124.952 124.952 127.115 -2.163 RESID 101 (V): HA 4.517 4.517 4.412 0.104 RESID 101 (V): CA 59.407 59.407 61.436 -2.029 RESID 101 (V): CB 33.087 33.087 33.511 -0.424 RESID 102 (V): N 126.668 126.668 127.136 -0.468 RESID 102 (V): HA 4.526 4.526 4.018 0.508 RESID 102 (V): CA 59.611 59.611 63.215 -3.604 RESID 102 (V): CB 30.749 30.749 32.964 -2.215 RESID 103 (F): N 124.322 124.322 120.915 3.407 RESID 103 (F): HA 5.837 5.837 5.186 0.651 RESID 103 (F): CA 52.830 52.830 57.001 -4.171 RESID 103 (F): CB 40.252 40.252 43.319 -3.067 RESID 104 (E): N 120.891 120.891 122.321 -1.430 RESID 104 (E): HA 5.198 5.198 5.486 -0.288 RESID 104 (E): CA 52.919 52.919 54.907 -1.988 RESID 104 (E): CB 32.665 32.665 33.567 -0.902 RESID 105 (L): N 127.838 127.838 129.355 -1.517 RESID 105 (L): HA 3.930 3.930 3.980 -0.050 RESID 105 (L): CA 50.966 50.966 54.515 -3.549 RESID 105 (L): CB 39.839 39.839 42.014 -2.175 RESID 106 (T): N 123.343 123.343 122.751 0.592 RESID 106 (T): HA 4.314 4.314 4.360 -0.046 RESID 106 (T): CA 59.122 59.122 61.930 -2.808 RESID 106 (T): CB 68.330 68.330 71.387 -3.057 RESID 107 (D): N 128.035 128.035 124.430 3.605 RESID 107 (D): HA 4.167 4.167 4.273 -0.106 RESID 107 (D): CA 52.595 52.595 55.214 -2.619 RESID 107 (D): CB 37.152 37.152 40.569 -3.417 RESID 108 (G): N 101.908 101.908 102.033 -0.125 RESID 108 (G): CA 43.613 43.613 45.138 -1.525 RESID 109 (K): N 120.810 120.810 120.078 0.732 RESID 109 (K): HA 4.453 4.453 4.464 -0.011 RESID 109 (K): CA 51.965 51.965 54.188 -2.223 RESID 109 (K): CB 34.435 34.435 34.832 -0.397 RESID 110 (W): N 120.865 120.865 124.761 -3.896 RESID 110 (W): HA 4.270 4.270 4.403 -0.133 RESID 110 (W): CA 54.864 54.864 57.720 -2.856 RESID 110 (W): CB 25.142 25.142 29.371 -4.229 RESID 111 (Y): N 114.452 114.452 119.945 -5.493 RESID 111 (Y): HA 5.183 5.183 5.087 0.096 RESID 111 (Y): CA 53.665 53.665 56.082 -2.417 RESID 111 (Y): CB 40.644 40.644 41.926 -1.282 RESID 112 (V): N 120.454 120.454 119.180 1.274 RESID 112 (V): HA 4.283 4.283 4.300 -0.017 RESID 112 (V): CA 57.745 57.745 62.494 -4.749 RESID 112 (V): CB 30.303 30.303 33.288 -2.985 RESID 113 (T): N 114.151 114.151 118.199 -4.048 RESID 113 (T): HA 4.544 4.544 4.882 -0.338 RESID 113 (T): CA 57.806 57.806 60.056 -2.250 RESID 113 (T): CB 66.437 66.437 69.652 -3.215 RESID 114 (D): N 119.295 119.295 120.313 -1.018 RESID 114 (D): HA 5.159 5.159 4.954 0.205 RESID 114 (D): CA 51.066 51.066 53.990 -2.924 RESID 114 (D): CB 41.002 41.002 44.535 -3.533 RESID 115 (C): N 121.495 121.495 122.940 -1.445 RESID 115 (C): HA 5.385 5.385 5.268 0.117 RESID 115 (C): CA 54.221 54.221 57.672 -3.451 RESID 115 (C): CB 28.511 28.511 29.793 -1.282 RESID 116 (Y): N 127.613 127.613 130.198 -2.585 RESID 116 (Y): HA 4.899 4.899 4.898 0.001 RESID 116 (Y): CA 55.090 55.090 58.149 -3.059 RESID 116 (Y): CB 39.100 39.100 41.729 -2.629 RESID 117 (N): N 126.273 126.273 124.369 1.904 RESID 117 (N): HA 4.670 4.670 4.961 -0.291 RESID 117 (N): CA 49.626 49.626 51.389 -1.762 RESID 117 (N): CB 39.486 39.486 41.816 -2.330 RESID 118 (D): N 124.842 124.842 123.584 1.258 RESID 118 (D): HA 4.060 4.060 4.201 -0.141 RESID 118 (D): CA 53.561 53.561 56.581 -3.020 RESID 118 (D): CB 38.607 38.607 39.707 -1.100 RESID 119 (W): N 121.403 121.403 117.565 3.838 RESID 119 (W): HA 4.004 4.004 4.027 -0.023 RESID 119 (W): CA 58.514 58.514 58.900 -0.386 RESID 119 (W): CB 27.109 27.109 29.188 -2.079 RESID 120 (Y): N 115.842 115.842 113.026 2.816 RESID 120 (Y): HA 4.808 4.808 4.672 0.136 RESID 120 (Y): CB 34.971 34.971 36.842 -1.871 RESID 121 (N): N 115.229 115.229 118.500 -3.271 RESID 121 (N): HA 4.825 4.825 4.636 0.189 RESID 121 (N): CA 50.580 50.580 52.578 -1.998 RESID 121 (N): CB 37.735 37.735 39.491 -1.756 RESID 122 (F): N 116.514 116.514 117.893 -1.379 RESID 122 (F): HA 4.692 4.692 4.369 0.323 RESID 122 (F): CA 56.903 56.903 60.865 -3.962 RESID 122 (F): CB 37.008 37.008 39.493 -2.485 RESID 123 (D): N 116.397 116.397 121.006 -4.609 RESID 123 (D): HA 4.629 4.629 4.673 -0.044 RESID 123 (D): CA 51.135 51.135 54.407 -3.272 RESID 123 (D): CB 38.284 38.284 40.192 -1.908 RESID 124 (L): N 127.948 127.948 123.485 4.463 RESID 124 (L): HA 4.380 4.380 4.730 -0.350 RESID 124 (L): CA 50.866 50.866 51.241 -0.375 RESID 124 (L): CB 40.630 40.630 42.764 -2.134 RESID 125 (P): HA 4.526 4.526 4.474 0.052 RESID 125 (P): CA 59.738 59.738 62.067 -2.329 RESID 125 (P): CB 29.914 29.914 32.799 -2.885 RESID 126 (I): N 124.581 124.581 121.104 3.477 RESID 126 (I): HA 3.522 3.522 3.527 -0.005 RESID 126 (I): CA 62.994 62.994 64.443 -1.449 RESID 126 (I): CB 35.641 35.641 37.393 -1.752 RESID 127 (N): N 115.351 115.351 115.722 -0.371 RESID 127 (N): HA 4.510 4.510 4.491 0.019 RESID 127 (N): CA 52.066 52.066 55.160 -3.094 RESID 127 (N): CB 34.765 34.765 37.324 -2.559 RESID 128 (E): N 117.871 117.871 118.347 -0.476 RESID 128 (E): HA 4.580 4.580 4.586 -0.006 RESID 128 (E): CA 53.200 53.200 55.049 -1.849 RESID 128 (E): CB 27.574 27.574 29.605 -2.031 RESID 129 (L): N 125.598 125.598 122.528 3.070 RESID 129 (L): HA 3.929 3.929 3.975 -0.046 RESID 129 (L): CA 56.888 56.888 58.563 -1.675 RESID 129 (L): CB 38.579 38.579 41.998 -3.420 RESID 130 (E): N 118.323 118.323 117.025 1.298 RESID 130 (E): HA 3.805 3.805 3.998 -0.193 RESID 130 (E): CA 57.956 57.956 59.427 -1.471 RESID 130 (E): CB 25.754 25.754 29.052 -3.298 RESID 131 (E): N 119.505 119.505 119.314 0.191 RESID 131 (E): HA 4.003 4.003 4.133 -0.130 RESID 131 (E): CA 56.386 56.386 59.287 -2.901 RESID 131 (E): CB 26.260 26.260 29.551 -3.291 RESID 132 (T): N 120.951 120.951 117.187 3.764 RESID 132 (T): HA 4.446 4.446 4.122 0.324 RESID 132 (T): CA 65.573 65.573 66.892 -1.319 RESID 132 (T): CB 65.206 65.206 68.915 -3.709 RESID 133 (I): N 122.408 122.408 122.140 0.268 RESID 133 (I): HA 3.497 3.497 3.770 -0.273 RESID 133 (I): CA 62.995 62.995 65.341 -2.346 RESID 133 (I): CB 35.865 35.865 37.643 -1.778 RESID 134 (Q): N 117.338 117.338 117.536 -0.198 RESID 134 (Q): HA 3.833 3.833 3.967 -0.134 RESID 134 (Q): CA 56.392 56.392 58.212 -1.820 RESID 134 (Q): CB 25.301 25.301 28.286 -2.985 RESID 135 (A): N 124.525 124.525 123.165 1.360 RESID 135 (A): HA 4.047 4.047 4.403 -0.356 RESID 135 (A): CA 52.691 52.691 54.709 -2.018 RESID 135 (A): CB 15.340 15.340 18.470 -3.130 RESID 136 (V): N 122.904 122.904 118.333 4.571 RESID 136 (V): HA 2.608 2.608 2.658 -0.050 RESID 136 (V): CA 63.846 63.846 65.053 -1.207 RESID 136 (V): CB 28.638 28.638 31.120 -2.482 RESID 137 (Q): N 118.061 118.061 116.606 1.455 RESID 137 (Q): HA 3.927 3.927 3.918 0.009 RESID 137 (Q): CA 55.968 55.968 58.850 -2.882 RESID 137 (Q): CB 24.495 24.495 28.291 -3.796 RESID 138 (E): N 120.790 120.790 120.493 0.297 RESID 138 (E): HA 4.045 4.045 3.966 0.079 RESID 138 (E): CA 56.867 56.867 59.586 -2.719 RESID 138 (E): CB 26.541 26.541 29.270 -2.729 RESID 139 (E): N 121.226 121.226 118.129 3.097 RESID 139 (E): HA 4.182 4.182 4.038 0.144 RESID 139 (E): CA 56.721 56.721 59.083 -2.362 RESID 139 (E): CB 25.841 25.841 29.033 -3.192 RESID 140 (N): N 120.529 120.529 119.541 0.988 RESID 140 (N): HA 4.458 4.458 4.424 0.034 RESID 140 (N): CA 52.297 52.297 56.302 -4.005 RESID 140 (N): CB 34.807 34.807 38.545 -3.738 RESID 141 (K): N 121.169 121.169 120.623 0.546 RESID 141 (K): HA 4.064 4.064 4.022 0.042 RESID 141 (K): CA 56.993 56.993 59.593 -2.600 RESID 141 (K): CB 29.629 29.629 32.306 -2.677 RESID 142 (A): N 120.854 120.854 121.796 -0.942 RESID 142 (A): HA 4.168 4.168 4.141 0.027 RESID 142 (A): CA 52.204 52.204 54.961 -2.757 RESID 142 (A): CB 15.449 15.449 18.341 -2.892 RESID 143 (F): N 120.133 120.133 119.893 0.240 RESID 143 (F): HA 4.181 4.181 4.100 0.081 RESID 143 (F): CA 58.667 58.667 61.361 -2.694 RESID 143 (F): CB 36.480 36.480 39.395 -2.915 RESID 144 (E): N 118.965 118.965 118.188 0.777 RESID 144 (E): HA 3.785 3.785 4.158 -0.373 RESID 144 (E): CA 56.663 56.663 58.681 -2.018 RESID 144 (E): CB 27.140 27.140 29.169 -2.029 RESID 145 (E): N 116.830 116.830 119.896 -3.066 RESID 145 (E): HA 3.916 3.916 4.152 -0.236 RESID 145 (E): CA 56.276 56.276 59.039 -2.763 RESID 145 (E): CB 27.198 27.198 29.826 -2.628 RESID 146 (L): N 116.089 116.089 117.427 -1.338 RESID 146 (L): HA 4.031 4.031 4.348 -0.317 RESID 146 (L): CA 52.862 52.862 55.551 -2.689 RESID 146 (L): CB 40.904 40.904 42.980 -2.076 RESID 147 (H): N 115.784 115.784 116.994 -1.210 RESID 147 (H): HA 5.004 5.004 4.853 0.151 RESID 147 (H): CA 48.853 48.853 53.064 -4.211 RESID 147 (H): CB 25.848 25.848 30.832 -4.984 N HA C CA CB H RESID 3 (E): -3.002 -0.255 ----- -2.191 -4.144 ----- RESID 4 (E): -2.668 -0.209 ----- -1.841 -2.642 ----- RESID 5 (E): 3.567 -0.364 ----- -1.846 -0.591 ----- RESID 6 (D): 2.475 -0.060 ----- -1.883 -2.121 ----- RESID 7 (F): 4.083 -0.375 ----- -0.375 -2.058 ----- RESID 8 (K): -2.557 -0.251 ----- -1.948 -2.839 ----- RESID 9 (T): 0.160 -0.439 ----- -3.045 -2.754 ----- RESID 10 (F): -0.221 -0.217 ----- -3.695 -3.731 ----- RESID 11 (L): 2.389 -0.581 ----- -3.800 -3.009 ----- RESID 12 (Q): -0.585 -0.188 ----- -3.243 -3.062 ----- RESID 13 (K): 0.827 -0.515 ----- -2.661 -2.821 ----- RESID 14 (F): -0.481 -0.497 ----- -1.224 -0.976 ----- RESID 15 (T): -6.575 -0.270 ----- -3.440 -2.192 ----- RESID 16 (S): -3.958 -0.801 ----- -1.367 -2.272 ----- RESID 17 (S): -0.567 -0.163 ----- -5.112 -2.766 ----- RESID 18 (A): 1.675 -0.212 ----- -2.785 -1.566 ----- RESID 19 (S): -3.428 -0.182 ----- -2.838 -3.544 ----- RESID 20 (F): 0.333 -0.147 ----- -1.497 -2.430 ----- RESID 21 (Q): 3.680 -0.365 ----- -1.704 -3.619 ----- RESID 22 (Y): -5.697 -0.014 ----- -0.686 -2.163 ----- RESID 23 (S): 1.665 0.099 ----- -2.542 -2.419 ----- RESID 24 (R): 2.807 -0.273 ----- -4.057 -3.355 ----- RESID 25 (I): -2.660 -0.533 ----- -2.566 -2.156 ----- RESID 26 (K): -0.447 0.168 ----- -4.102 -3.766 ----- RESID 27 (F): -1.493 -0.660 ----- 0.436 -0.975 ----- RESID 28 (P): ----- 0.165 ----- -3.683 -1.651 ----- RESID 29 (L): 0.641 -0.485 ----- -2.224 -4.493 ----- RESID 30 (K): 0.747 -0.460 ----- 1.327 -3.799 ----- RESID 31 (S): -1.627 0.491 ----- -1.756 -4.170 ----- RESID 32 (P): ----- 0.418 ----- -3.370 -1.993 ----- RESID 33 (I): -4.233 -0.124 ----- -1.418 0.414 ----- RESID 34 (A): 0.185 0.060 ----- -2.830 -1.541 ----- RESID 35 (L): -0.590 0.138 ----- -2.304 -2.485 ----- RESID 36 (L): 2.352 -0.431 ----- -1.783 -1.739 ----- RESID 37 (K): -4.637 0.116 ----- -2.318 -1.617 ----- RESID 38 (D): 1.877 -0.239 ----- -0.954 -2.113 ----- RESID 39 (D): -3.429 -0.412 ----- -1.905 -3.674 ----- RESID 40 (G): -4.389 ----- ----- -3.301 ----- ----- RESID 41 (E): -6.977 0.105 ----- -0.576 2.686 ----- RESID 42 (T): 4.363 -0.130 ----- -1.728 -3.399 ----- RESID 43 (E): -1.352 0.636 ----- -3.196 -1.773 ----- RESID 44 (Q): 4.233 -0.306 ----- -2.464 -3.850 ----- RESID 45 (T): -0.253 0.279 ----- -4.016 -2.559 ----- RESID 46 (F): -0.750 -0.199 ----- -3.623 -4.276 ----- RESID 47 (P): ----- 0.113 ----- -2.342 -2.056 ----- RESID 48 (F): 12.158 -0.202 ----- -1.847 -4.999 ----- RESID 49 (T): -1.022 -0.327 ----- -1.334 -5.197 ----- RESID 50 (R): -2.805 -1.700 ----- -2.457 -1.512 ----- RESID 51 (E): 3.953 0.120 ----- -3.352 -4.881 ----- RESID 52 (K): -0.645 -0.293 ----- -2.305 -1.452 ----- RESID 53 (W): -5.453 -0.256 ----- -1.656 -2.101 ----- RESID 54 (A): 7.852 0.044 ----- -3.296 -3.754 ----- RESID 55 (L): -2.176 -0.832 ----- -2.321 -3.419 ----- RESID 56 (L): 4.895 -0.066 ----- -2.110 -3.708 ----- RESID 57 (D): -1.547 -0.358 ----- -4.789 -2.548 ----- RESID 58 (E): -2.424 -0.305 ----- -3.770 -2.722 ----- RESID 59 (E): 0.283 -0.382 ----- -2.805 -2.126 ----- RESID 60 (T): -0.379 -0.428 ----- -2.375 -3.356 ----- RESID 61 (L): -0.586 -0.392 ----- -3.494 -1.438 ----- RESID 62 (K): -1.630 -0.353 ----- -2.548 -3.416 ----- RESID 63 (E): 2.817 -0.171 ----- -1.362 -2.759 ----- RESID 64 (G): 1.671 ----- ----- -1.599 ----- ----- RESID 65 (R): 0.918 -0.158 ----- -1.922 -1.653 ----- RESID 66 (T): 2.406 0.138 ----- -3.282 -1.270 ----- RESID 67 (T): 4.305 -0.057 ----- -2.322 -3.515 ----- RESID 68 (E): 3.773 -0.351 ----- -2.340 -5.022 ----- RESID 69 (E): 3.498 -0.254 ----- -2.029 -2.793 ----- RESID 70 (E): -1.078 -0.335 ----- -1.885 -4.364 ----- RESID 71 (G): -1.960 ----- ----- -1.968 ----- ----- RESID 72 (G): 0.179 ----- ----- -2.105 ----- ----- RESID 73 (T): 2.371 0.352 ----- -1.657 -2.667 ----- RESID 74 (Y): 3.491 0.598 ----- -2.184 -0.325 ----- RESID 75 (I): 1.128 0.013 ----- -2.198 -2.464 ----- RESID 76 (S): 4.263 -0.059 ----- -3.376 -2.304 ----- RESID 77 (H): -2.342 0.195 ----- -3.559 -4.899 ----- RESID 78 (F): -0.411 0.522 ----- -3.034 -3.492 ----- RESID 79 (T): 1.996 -0.392 ----- -2.165 -4.509 ----- RESID 80 (V): -0.477 -0.148 ----- -1.504 -1.283 ----- RESID 81 (N): 4.484 0.076 ----- -3.805 -3.219 ----- RESID 82 (E): -0.834 0.059 ----- -2.290 -3.112 ----- RESID 83 (P): ----- -0.227 ----- -1.031 -2.643 ----- RESID 84 (A): -3.849 0.382 ----- -3.653 -2.546 ----- RESID 85 (H): 0.513 -0.283 ----- -2.306 -4.923 ----- RESID 86 (K): 0.765 0.268 ----- -4.855 -0.820 ----- RESID 87 (E): -3.541 0.879 ----- -3.523 -2.111 ----- RESID 88 (F): 4.579 0.189 ----- -3.459 -1.290 ----- RESID 89 (E): -2.945 0.339 ----- -3.271 -1.366 ----- RESID 90 (A): -3.916 0.249 ----- -3.287 -0.487 ----- RESID 91 (G): -3.601 ----- ----- -2.422 ----- ----- RESID 92 (Y): -1.075 -0.463 ----- -4.078 -3.370 ----- RESID 93 (D): 0.362 -0.182 ----- -2.937 -2.752 ----- RESID 94 (E): -2.031 -0.105 ----- -2.649 -4.012 ----- RESID 95 (S): -0.239 -0.001 ----- -3.038 -2.161 ----- RESID 96 (E): 2.879 -0.290 ----- -1.317 -3.156 ----- RESID 97 (P): ----- -0.383 ----- -1.248 -3.476 ----- RESID 98 (S): 4.645 -0.372 ----- -1.270 -4.163 ----- RESID 99 (L): -1.770 0.213 ----- -2.731 -1.535 ----- RESID 100 (R): -0.733 0.429 ----- -3.199 -2.085 ----- RESID 101 (V): -2.163 0.104 ----- -2.029 -0.424 ----- RESID 102 (V): -0.468 0.508 ----- -3.604 -2.215 ----- RESID 103 (F): 3.407 0.651 ----- -4.171 -3.067 ----- RESID 104 (E): -1.430 -0.288 ----- -1.988 -0.902 ----- RESID 105 (L): -1.517 -0.050 ----- -3.549 -2.175 ----- RESID 106 (T): 0.592 -0.046 ----- -2.808 -3.057 ----- RESID 107 (D): 3.605 -0.106 ----- -2.619 -3.417 ----- RESID 108 (G): -0.125 ----- ----- -1.525 ----- ----- RESID 109 (K): 0.732 -0.011 ----- -2.223 -0.397 ----- RESID 110 (W): -3.896 -0.133 ----- -2.856 -4.229 ----- RESID 111 (Y): -5.493 0.096 ----- -2.417 -1.282 ----- RESID 112 (V): 1.274 -0.017 ----- -4.749 -2.985 ----- RESID 113 (T): -4.048 -0.338 ----- -2.250 -3.215 ----- RESID 114 (D): -1.018 0.205 ----- -2.924 -3.533 ----- RESID 115 (C): -1.445 0.117 ----- -3.451 -1.282 ----- RESID 116 (Y): -2.585 0.001 ----- -3.059 -2.629 ----- RESID 117 (N): 1.904 -0.291 ----- -1.762 -2.330 ----- RESID 118 (D): 1.258 -0.141 ----- -3.020 -1.100 ----- RESID 119 (W): 3.838 -0.023 ----- -0.386 -2.079 ----- RESID 120 (Y): 2.816 0.136 ----- ----- -1.871 ----- RESID 121 (N): -3.271 0.189 ----- -1.998 -1.756 ----- RESID 122 (F): -1.379 0.323 ----- -3.962 -2.485 ----- RESID 123 (D): -4.609 -0.044 ----- -3.272 -1.908 ----- RESID 124 (L): 4.463 -0.350 ----- -0.375 -2.134 ----- RESID 125 (P): ----- 0.052 ----- -2.329 -2.885 ----- RESID 126 (I): 3.477 -0.005 ----- -1.449 -1.752 ----- RESID 127 (N): -0.371 0.019 ----- -3.094 -2.559 ----- RESID 128 (E): -0.476 -0.006 ----- -1.849 -2.031 ----- RESID 129 (L): 3.070 -0.046 ----- -1.675 -3.420 ----- RESID 130 (E): 1.298 -0.193 ----- -1.471 -3.298 ----- RESID 131 (E): 0.191 -0.130 ----- -2.901 -3.291 ----- RESID 132 (T): 3.764 0.324 ----- -1.319 -3.709 ----- RESID 133 (I): 0.268 -0.273 ----- -2.346 -1.778 ----- RESID 134 (Q): -0.198 -0.134 ----- -1.820 -2.985 ----- RESID 135 (A): 1.360 -0.356 ----- -2.018 -3.130 ----- RESID 136 (V): 4.571 -0.050 ----- -1.207 -2.482 ----- RESID 137 (Q): 1.455 0.009 ----- -2.882 -3.796 ----- RESID 138 (E): 0.297 0.079 ----- -2.719 -2.729 ----- RESID 139 (E): 3.097 0.144 ----- -2.362 -3.192 ----- RESID 140 (N): 0.988 0.034 ----- -4.005 -3.738 ----- RESID 141 (K): 0.546 0.042 ----- -2.600 -2.677 ----- RESID 142 (A): -0.942 0.027 ----- -2.757 -2.892 ----- RESID 143 (F): 0.240 0.081 ----- -2.694 -2.915 ----- RESID 144 (E): 0.777 -0.373 ----- -2.018 -2.029 ----- RESID 145 (E): -3.066 -0.236 ----- -2.763 -2.628 ----- RESID 146 (L): -1.338 -0.317 ----- -2.689 -2.076 ----- RESID 147 (H): -1.210 0.151 ----- -4.211 -4.984 ----- DATA CS_STAT_INFO N RMS: 2.953 ppm Count: 140 Average Difference: -0.094 +/- 2.962 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 140 Average Difference: 0.097 +/- 0.324 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: 2.686 ppm Count: 145 Average Difference: 2.482 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 2.872 ppm Count: 140 Average Difference: 2.611 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.674 123.674 123.072 0.602 RESID 2 (A): HA 4.262 4.262 4.559 -0.297 RESID 2 (A): CA 49.905 49.905 51.911 -2.006 RESID 2 (A): CB 16.707 16.707 19.943 -3.236 RESID 3 (E): N 120.007 120.007 122.364 -2.357 RESID 3 (E): HA 4.182 4.182 4.509 -0.327 RESID 3 (E): CA 53.993 53.993 56.336 -2.343 RESID 3 (E): CB 27.379 27.379 31.690 -4.311 RESID 4 (E): N 121.709 121.709 122.979 -1.270 RESID 4 (E): HA 4.288 4.288 4.509 -0.221 RESID 4 (E): CA 53.126 53.126 55.230 -2.104 RESID 4 (E): CB 28.453 28.453 32.036 -3.583 RESID 5 (E): N 124.201 124.201 121.393 2.808 RESID 5 (E): HA 4.069 4.069 4.487 -0.418 RESID 5 (E): CA 54.491 54.491 56.242 -1.751 RESID 5 (E): CB 30.450 30.450 31.709 -1.259 RESID 6 (D): N 127.838 127.838 124.720 3.118 RESID 6 (D): HA 4.667 4.667 4.750 -0.083 RESID 6 (D): CA 51.768 51.768 52.481 -0.713 RESID 6 (D): CB 40.407 40.407 42.689 -2.282 RESID 7 (F): N 129.423 129.423 121.634 7.789 RESID 7 (F): HA 3.372 3.372 3.641 -0.269 RESID 7 (F): CA 60.165 60.165 59.399 0.766 RESID 7 (F): CB 36.506 36.506 38.674 -2.168 RESID 8 (K): N 117.736 117.736 119.031 -1.295 RESID 8 (K): HA 3.485 3.485 4.006 -0.521 RESID 8 (K): CA 57.322 57.322 58.253 -0.931 RESID 8 (K): CB 28.874 28.874 33.183 -4.309 RESID 9 (T): N 117.018 117.018 117.280 -0.262 RESID 9 (T): HA 3.747 3.747 3.971 -0.224 RESID 9 (T): CA 63.682 63.682 66.647 -2.965 RESID 9 (T): CB 65.715 65.715 68.707 -2.992 RESID 10 (F): N 123.333 123.333 121.794 1.539 RESID 10 (F): HA 4.082 4.082 4.894 -0.812 RESID 10 (F): CA 57.766 57.766 58.730 -0.964 RESID 10 (F): CB 34.910 34.910 38.063 -3.153 RESID 11 (L): N 121.781 121.781 121.237 0.544 RESID 11 (L): HA 2.811 2.811 3.402 -0.591 RESID 11 (L): CA 54.264 54.264 57.137 -2.873 RESID 11 (L): CB 38.576 38.576 41.651 -3.075 RESID 12 (Q): N 117.748 117.748 118.187 -0.439 RESID 12 (Q): HA 3.703 3.703 3.803 -0.100 RESID 12 (Q): CA 55.871 55.871 58.969 -3.099 RESID 12 (Q): CB 25.433 25.433 28.467 -3.034 RESID 13 (K): N 120.826 120.826 118.543 2.283 RESID 13 (K): HA 3.479 3.479 3.849 -0.370 RESID 13 (K): CA 56.725 56.725 58.578 -1.853 RESID 13 (K): CB 29.277 29.277 31.606 -2.329 RESID 14 (F): N 120.031 120.031 119.192 0.839 RESID 14 (F): HA 3.951 3.951 4.545 -0.594 RESID 14 (F): CA 59.834 59.834 60.448 -0.614 RESID 14 (F): CB 38.029 38.029 39.566 -1.536 RESID 15 (T): N 102.008 102.008 106.620 -4.612 RESID 15 (T): HA 4.125 4.125 4.598 -0.473 RESID 15 (T): CA 59.674 59.674 60.918 -1.244 RESID 15 (T): CB 67.186 67.186 69.308 -2.122 RESID 16 (S): N 111.888 111.888 113.799 -1.911 RESID 16 (S): HA 4.149 4.149 4.882 -0.733 RESID 16 (S): CA 55.591 55.591 58.041 -2.450 RESID 16 (S): CB 62.059 62.059 65.647 -3.588 RESID 17 (S): N 115.534 115.534 117.705 -2.171 RESID 17 (S): HA 4.593 4.593 5.036 -0.443 RESID 17 (S): CA 53.397 53.397 57.974 -4.577 RESID 17 (S): CB 61.210 61.210 65.319 -4.109 RESID 18 (A): N 133.743 133.743 131.450 2.293 RESID 18 (A): HA 3.910 3.910 4.094 -0.184 RESID 18 (A): CA 52.774 52.774 56.336 -3.562 RESID 18 (A): CB 17.629 17.629 19.024 -1.395 RESID 19 (S): N 111.663 111.663 115.119 -3.456 RESID 19 (S): HA 4.226 4.226 4.388 -0.162 RESID 19 (S): CA 58.790 58.790 61.859 -3.069 RESID 19 (S): CB 59.603 59.603 63.081 -3.478 RESID 20 (F): N 124.209 124.209 123.534 0.675 RESID 20 (F): HA 4.178 4.178 4.264 -0.086 RESID 20 (F): CA 58.727 58.727 60.865 -2.139 RESID 20 (F): CB 36.641 36.641 39.131 -2.490 RESID 21 (Q): N 122.127 122.127 119.131 2.996 RESID 21 (Q): HA 3.329 3.329 3.740 -0.411 RESID 21 (Q): CA 57.559 57.559 59.440 -1.881 RESID 21 (Q): CB 24.851 24.851 28.230 -3.378 RESID 22 (Y): N 113.029 113.029 119.184 -6.155 RESID 22 (Y): HA 4.001 4.001 4.102 -0.101 RESID 22 (Y): CA 59.862 59.862 60.778 -0.916 RESID 22 (Y): CB 36.171 36.171 38.260 -2.089 RESID 23 (S): N 113.015 113.015 112.227 0.788 RESID 23 (S): HA 4.448 4.448 4.245 0.203 RESID 23 (S): CA 57.971 57.971 60.944 -2.973 RESID 23 (S): CB 60.566 60.566 63.152 -2.586 RESID 24 (R): N 121.083 121.083 117.471 3.612 RESID 24 (R): HA 4.618 4.618 4.719 -0.101 RESID 24 (R): CA 50.270 50.270 54.469 -4.199 RESID 24 (R): CB 27.106 27.106 30.988 -3.881 RESID 25 (I): N 118.505 118.505 120.969 -2.464 RESID 25 (I): HA 4.285 4.285 4.105 0.180 RESID 25 (I): CA 57.702 57.702 61.029 -3.327 RESID 25 (I): CB 37.212 37.212 38.939 -1.727 RESID 26 (K): N 128.193 128.193 127.443 0.750 RESID 26 (K): HA 4.215 4.215 3.837 0.378 RESID 26 (K): CA 51.924 51.924 56.684 -4.760 RESID 26 (K): CB 28.959 28.959 33.293 -4.334 RESID 27 (F): N 120.181 120.181 115.416 4.765 RESID 27 (F): HA 4.418 4.418 4.795 -0.377 RESID 27 (F): CA 54.199 54.199 54.950 -0.751 RESID 27 (F): CB 37.893 37.893 38.948 -1.055 RESID 28 (P): HA 4.837 4.837 5.011 -0.174 RESID 28 (P): CA 59.214 59.214 62.928 -3.714 RESID 28 (P): CB 31.351 31.351 32.768 -1.417 RESID 29 (L): N 119.900 119.900 120.346 -0.446 RESID 29 (L): HA 4.161 4.161 4.405 -0.244 RESID 29 (L): CA 52.321 52.321 52.828 -0.506 RESID 29 (L): CB 38.895 38.895 42.492 -3.597 RESID 30 (K): N 118.355 118.355 119.731 -1.376 RESID 30 (K): HA 3.898 3.898 4.197 -0.299 RESID 30 (K): CA 57.617 57.617 58.147 -0.530 RESID 30 (K): CB 30.548 30.548 32.945 -2.397 RESID 31 (S): N 115.800 115.800 115.437 0.363 RESID 31 (S): HA 4.955 4.955 4.902 0.053 RESID 31 (S): CA 53.576 53.576 55.168 -1.592 RESID 31 (S): CB 58.994 58.994 63.515 -4.521 RESID 32 (P): HA 4.838 4.838 4.569 0.269 RESID 32 (P): CA 59.702 59.702 62.815 -3.113 RESID 32 (P): CB 30.240 30.240 32.613 -2.373 RESID 33 (I): N 121.187 121.187 122.164 -0.977 RESID 33 (I): HA 4.159 4.159 4.010 0.149 RESID 33 (I): CA 59.546 59.546 61.443 -1.897 RESID 33 (I): CB 37.204 37.204 37.024 0.180 RESID 34 (A): N 131.192 131.192 132.641 -1.449 RESID 34 (A): HA 5.175 5.175 4.855 0.320 RESID 34 (A): CA 48.478 48.478 50.951 -2.473 RESID 34 (A): CB 18.696 18.696 19.752 -1.056 RESID 35 (L): N 121.586 121.586 123.428 -1.842 RESID 35 (L): HA 4.931 4.931 4.340 0.591 RESID 35 (L): CA 50.371 50.371 52.780 -2.409 RESID 35 (L): CB 43.103 43.103 43.611 -0.508 RESID 36 (L): N 121.259 121.259 118.761 2.498 RESID 36 (L): HA 4.667 4.667 4.662 0.005 RESID 36 (L): CA 51.624 51.624 53.718 -2.094 RESID 36 (L): CB 41.877 41.877 43.054 -1.177 RESID 37 (K): N 119.341 119.341 123.743 -4.402 RESID 37 (K): HA 4.308 4.308 4.203 0.105 RESID 37 (K): CA 54.143 54.143 56.520 -2.377 RESID 37 (K): CB 31.174 31.174 33.096 -1.922 RESID 38 (D): N 119.720 119.720 117.590 2.130 RESID 38 (D): HA 4.298 4.298 4.474 -0.176 RESID 38 (D): CA 53.519 53.519 54.896 -1.377 RESID 38 (D): CB 37.584 37.584 40.106 -2.522 RESID 39 (D): N 116.408 116.408 120.040 -3.632 RESID 39 (D): HA 4.361 4.361 4.802 -0.441 RESID 39 (D): CA 51.506 51.506 53.456 -1.950 RESID 39 (D): CB 37.297 37.297 40.987 -3.691 RESID 40 (G): N 108.598 108.598 112.395 -3.797 RESID 40 (G): CA 43.584 43.584 46.486 -2.902 RESID 41 (E): N 117.861 117.861 125.618 -7.757 RESID 41 (E): HA 4.450 4.450 4.483 -0.033 RESID 41 (E): CA 54.511 54.511 55.190 -0.679 RESID 41 (E): CB 30.945 30.945 28.904 2.041 RESID 42 (T): N 119.928 119.928 115.914 4.014 RESID 42 (T): HA 4.194 4.194 4.353 -0.159 RESID 42 (T): CA 60.176 60.176 62.717 -2.541 RESID 42 (T): CB 66.163 66.163 69.812 -3.649 RESID 43 (E): N 125.102 125.102 121.959 3.143 RESID 43 (E): HA 4.893 4.893 4.589 0.304 RESID 43 (E): CA 53.090 53.090 56.007 -2.917 RESID 43 (E): CB 29.061 29.061 31.018 -1.957 RESID 44 (Q): N 124.959 124.959 123.428 1.531 RESID 44 (Q): HA 4.462 4.462 4.858 -0.396 RESID 44 (Q): CA 52.126 52.126 54.847 -2.721 RESID 44 (Q): CB 29.176 29.176 32.899 -3.723 RESID 45 (T): N 113.767 113.767 113.152 0.615 RESID 45 (T): HA 5.634 5.634 5.356 0.278 RESID 45 (T): CA 56.385 56.385 60.003 -3.618 RESID 45 (T): CB 68.822 68.822 71.416 -2.594 RESID 46 (F): N 120.057 120.057 120.670 -0.613 RESID 46 (F): HA 4.805 4.805 4.924 -0.119 RESID 46 (F): CA 51.951 51.951 54.610 -2.659 RESID 46 (F): CB 38.493 38.493 42.159 -3.666 RESID 47 (P): HA 4.373 4.373 4.462 -0.089 RESID 47 (P): CA 60.066 60.066 62.821 -2.755 RESID 47 (P): CB 29.969 29.969 32.187 -2.218 RESID 48 (F): N 129.118 129.118 126.204 2.914 RESID 48 (F): HA 4.716 4.716 4.510 0.206 RESID 48 (F): CA 53.642 53.642 54.819 -1.177 RESID 48 (F): CB 34.495 34.495 37.872 -3.377 RESID 49 (T): N 113.109 113.109 115.325 -2.216 RESID 49 (T): HA 4.297 4.297 4.554 -0.257 RESID 49 (T): CA 58.197 58.197 60.731 -2.534 RESID 49 (T): CB 66.854 66.854 70.281 -3.427 RESID 50 (R): N 119.044 119.044 119.483 -0.439 RESID 50 (R): HA 2.456 2.456 4.044 -1.588 RESID 50 (R): CA 56.521 56.521 58.607 -2.086 RESID 50 (R): CB 28.315 28.315 29.407 -1.092 RESID 51 (E): N 120.630 120.630 117.045 3.585 RESID 51 (E): HA 4.196 4.196 4.060 0.136 RESID 51 (E): CA 54.701 54.701 57.141 -2.440 RESID 51 (E): CB 24.324 24.324 28.317 -3.993 RESID 52 (K): N 115.141 115.141 111.850 3.291 RESID 52 (K): HA 4.292 4.292 4.447 -0.155 RESID 52 (K): CA 53.187 53.187 55.922 -2.736 RESID 52 (K): CB 31.194 31.194 32.769 -1.575 RESID 53 (W): N 117.588 117.588 123.698 -6.110 RESID 53 (W): HA 4.282 4.282 4.740 -0.458 RESID 53 (W): CA 56.561 56.561 59.057 -2.496 RESID 53 (W): CB 28.574 28.574 30.629 -2.055 RESID 54 (A): N 131.231 131.231 125.121 6.110 RESID 54 (A): HA 4.222 4.222 4.262 -0.040 RESID 54 (A): CA 47.138 47.138 50.609 -3.471 RESID 54 (A): CB 16.566 16.566 21.722 -5.156 RESID 55 (L): N 122.229 122.229 121.150 1.079 RESID 55 (L): HA 3.636 3.636 4.744 -1.108 RESID 55 (L): CA 52.591 52.591 52.730 -0.139 RESID 55 (L): CB 38.885 38.885 41.823 -2.938 RESID 56 (L): N 124.239 124.239 121.909 2.330 RESID 56 (L): HA 4.376 4.376 4.483 -0.107 RESID 56 (L): CA 51.116 51.116 53.336 -2.220 RESID 56 (L): CB 42.152 42.152 44.328 -2.176 RESID 57 (D): N 118.843 118.843 118.228 0.615 RESID 57 (D): HA 4.780 4.780 4.962 -0.182 RESID 57 (D): CA 48.825 48.825 53.586 -4.761 RESID 57 (D): CB 40.656 40.656 42.529 -1.873 RESID 58 (E): N 118.066 118.066 119.938 -1.872 RESID 58 (E): HA 3.732 3.732 3.960 -0.228 RESID 58 (E): CA 56.148 56.148 59.834 -3.686 RESID 58 (E): CB 27.179 27.179 29.101 -1.922 RESID 59 (E): N 116.745 116.745 119.364 -2.619 RESID 59 (E): HA 3.867 3.867 4.205 -0.338 RESID 59 (E): CA 55.484 55.484 59.142 -3.658 RESID 59 (E): CB 26.612 26.612 28.756 -2.144 RESID 60 (T): N 116.240 116.240 113.656 2.584 RESID 60 (T): HA 3.840 3.840 4.372 -0.532 RESID 60 (T): CA 63.401 63.401 64.939 -1.538 RESID 60 (T): CB 65.583 65.583 69.013 -3.430 RESID 61 (L): N 119.699 119.699 119.616 0.083 RESID 61 (L): HA 3.711 3.711 4.048 -0.337 RESID 61 (L): CA 50.367 50.367 53.249 -2.882 RESID 61 (L): CB 37.650 37.650 40.061 -2.411 RESID 62 (K): N 119.750 119.750 120.686 -0.936 RESID 62 (K): HA 4.357 4.357 4.628 -0.271 RESID 62 (K): CA 52.658 52.658 54.952 -2.294 RESID 62 (K): CB 32.102 32.102 35.612 -3.510 RESID 63 (E): N 123.316 123.316 123.795 -0.479 RESID 63 (E): HA 4.298 4.298 4.863 -0.565 RESID 63 (E): CA 53.975 53.975 55.963 -1.988 RESID 63 (E): CB 28.396 28.396 29.777 -1.381 RESID 64 (G): N 111.768 111.768 112.180 -0.412 RESID 64 (G): CA 43.464 43.464 45.070 -1.606 RESID 65 (R): N 119.868 119.868 118.540 1.328 RESID 65 (R): HA 5.097 5.097 5.023 0.074 RESID 65 (R): CA 52.906 52.906 55.648 -2.742 RESID 65 (R): CB 30.411 30.411 31.906 -1.495 RESID 66 (T): N 119.750 119.750 114.395 5.355 RESID 66 (T): HA 4.633 4.633 4.801 -0.168 RESID 66 (T): CA 58.475 58.475 60.112 -1.637 RESID 66 (T): CB 68.567 68.567 70.654 -2.087 RESID 67 (T): N 120.448 120.448 117.434 3.014 RESID 67 (T): HA 4.693 4.693 4.807 -0.114 RESID 67 (T): CA 59.214 59.214 61.465 -2.251 RESID 67 (T): CB 67.414 67.414 70.601 -3.187 RESID 68 (E): N 125.400 125.400 125.871 -0.471 RESID 68 (E): HA 4.387 4.387 4.519 -0.132 RESID 68 (E): CA 52.859 52.859 55.551 -2.692 RESID 68 (E): CB 28.036 28.036 30.755 -2.719 RESID 69 (E): N 123.427 123.427 120.464 2.963 RESID 69 (E): HA 4.000 4.000 4.254 -0.254 RESID 69 (E): CA 56.050 56.050 57.909 -1.859 RESID 69 (E): CB 27.102 27.102 29.752 -2.650 RESID 70 (E): N 117.356 117.356 116.934 0.422 RESID 70 (E): HA 4.162 4.162 4.439 -0.277 RESID 70 (E): CA 54.531 54.531 55.878 -1.347 RESID 70 (E): CB 26.435 26.435 29.372 -2.937 RESID 71 (G): N 107.407 107.407 109.289 -1.882 RESID 71 (G): CA 42.704 42.704 44.710 -2.006 RESID 72 (G): N 109.557 109.557 106.492 3.065 RESID 72 (G): CA 42.340 42.340 44.000 -1.660 RESID 73 (T): N 118.184 118.184 117.157 1.027 RESID 73 (T): HA 4.857 4.857 4.758 0.098 RESID 73 (T): CA 59.730 59.730 61.786 -2.056 RESID 73 (T): CB 67.574 67.574 69.063 -1.489 RESID 74 (Y): N 131.149 131.149 128.195 2.954 RESID 74 (Y): HA 4.168 4.168 4.068 0.100 RESID 74 (Y): CA 55.312 55.312 57.869 -2.557 RESID 74 (Y): CB 37.758 37.758 38.681 -0.923 RESID 75 (I): N 129.048 129.048 125.752 3.296 RESID 75 (I): HA 4.448 4.448 4.366 0.082 RESID 75 (I): CA 57.779 57.779 60.258 -2.479 RESID 75 (I): CB 38.479 38.479 41.068 -2.589 RESID 76 (S): N 121.904 121.904 117.161 4.743 RESID 76 (S): HA 5.030 5.030 5.241 -0.211 RESID 76 (S): CA 53.413 53.413 57.174 -3.761 RESID 76 (S): CB 61.927 61.927 64.969 -3.042 RESID 77 (H): N 118.440 118.440 120.339 -1.899 RESID 77 (H): HA 5.014 5.014 4.755 0.259 RESID 77 (H): CA 50.688 50.688 53.523 -2.835 RESID 77 (H): CB 27.929 27.929 32.731 -4.802 RESID 78 (F): N 120.652 120.652 117.402 3.250 RESID 78 (F): HA 5.173 5.173 5.233 -0.060 RESID 78 (F): CA 56.232 56.232 56.343 -0.111 RESID 78 (F): CB 35.559 35.559 40.297 -4.738 RESID 79 (T): N 117.865 117.865 112.409 5.456 RESID 79 (T): HA 3.776 3.776 3.848 -0.072 RESID 79 (T): CA 59.561 59.561 61.655 -2.094 RESID 79 (T): CB 64.685 64.685 69.111 -4.426 RESID 80 (V): N 121.160 121.160 120.714 0.446 RESID 80 (V): HA 4.068 4.068 4.329 -0.261 RESID 80 (V): CA 59.899 59.899 61.298 -1.399 RESID 80 (V): CB 32.895 32.895 35.545 -2.650 RESID 81 (N): N 128.181 128.181 126.718 1.463 RESID 81 (N): HA 4.875 4.875 4.868 0.007 RESID 81 (N): CA 49.074 49.074 52.800 -3.727 RESID 81 (N): CB 36.209 36.209 38.578 -2.369 RESID 82 (E): N 121.769 121.769 124.217 -2.448 RESID 82 (E): HA 4.781 4.781 4.745 0.036 RESID 82 (E): CA 51.861 51.861 54.087 -2.226 RESID 82 (E): CB 27.038 27.038 29.852 -2.814 RESID 83 (P): HA 4.209 4.209 4.366 -0.157 RESID 83 (P): CA 63.451 63.451 64.596 -1.145 RESID 83 (P): CB 29.466 29.466 31.894 -2.428 RESID 84 (A): N 113.294 113.294 116.017 -2.723 RESID 84 (A): HA 4.676 4.676 4.256 0.420 RESID 84 (A): CA 47.925 47.925 51.777 -3.852 RESID 84 (A): CB 17.610 17.610 20.167 -2.557 RESID 85 (H): N 119.622 119.622 118.959 0.663 RESID 85 (H): HA 5.579 5.579 5.760 -0.181 RESID 85 (H): CA 52.829 52.829 54.953 -2.124 RESID 85 (H): CB 28.755 28.755 31.648 -2.893 RESID 86 (K): N 124.978 124.978 125.699 -0.721 RESID 86 (K): HA 5.010 5.010 4.746 0.264 RESID 86 (K): CA 51.323 51.323 54.574 -3.251 RESID 86 (K): CB 34.290 34.290 37.190 -2.900 RESID 87 (E): N 119.737 119.737 118.514 1.223 RESID 87 (E): HA 5.601 5.601 5.427 0.174 RESID 87 (E): CA 52.704 52.704 54.713 -2.009 RESID 87 (E): CB 29.281 29.281 33.843 -4.562 RESID 88 (F): N 125.272 125.272 123.319 1.953 RESID 88 (F): HA 4.715 4.715 5.219 -0.504 RESID 88 (F): CA 53.663 53.663 57.269 -3.606 RESID 88 (F): CB 41.463 41.463 42.953 -1.490 RESID 89 (E): N 125.171 125.171 127.565 -2.394 RESID 89 (E): HA 5.310 5.310 5.365 -0.055 RESID 89 (E): CA 51.795 51.795 54.530 -2.735 RESID 89 (E): CB 32.550 32.550 34.451 -1.901 RESID 90 (A): N 123.704 123.704 125.844 -2.140 RESID 90 (A): HA 5.367 5.367 5.138 0.229 RESID 90 (A): CA 46.881 46.881 49.837 -2.956 RESID 90 (A): CB 21.262 21.262 22.395 -1.133 RESID 91 (G): N 106.808 106.808 107.870 -1.062 RESID 91 (G): CA 43.188 43.188 45.588 -2.400 RESID 92 (Y): N 118.939 118.939 119.244 -0.305 RESID 92 (Y): HA 4.733 4.733 5.144 -0.411 RESID 92 (Y): CA 54.409 54.409 58.971 -4.562 RESID 92 (Y): CB 36.373 36.373 39.661 -3.288 RESID 93 (D): N 121.558 121.558 121.183 0.375 RESID 93 (D): HA 4.314 4.314 4.357 -0.043 RESID 93 (D): CA 52.738 52.738 56.300 -3.562 RESID 93 (D): CB 39.069 39.069 41.748 -2.679 RESID 94 (E): N 119.338 119.338 119.444 -0.106 RESID 94 (E): HA 3.931 3.931 3.993 -0.062 RESID 94 (E): CA 55.269 55.269 57.834 -2.565 RESID 94 (E): CB 25.439 25.439 29.445 -4.006 RESID 95 (S): N 113.672 113.672 114.249 -0.577 RESID 95 (S): HA 4.725 4.725 4.595 0.130 RESID 95 (S): CA 54.583 54.583 57.414 -2.831 RESID 95 (S): CB 62.698 62.698 64.716 -2.018 RESID 96 (E): N 122.863 122.863 120.588 2.275 RESID 96 (E): HA 4.432 4.432 4.820 -0.388 RESID 96 (E): CA 52.332 52.332 53.424 -1.092 RESID 96 (E): CB 26.104 26.104 31.173 -5.069 RESID 97 (P): HA 4.389 4.389 4.588 -0.199 RESID 97 (P): CA 61.454 61.454 62.826 -1.372 RESID 97 (P): CB 29.668 29.668 32.611 -2.943 RESID 98 (S): N 118.366 118.366 113.316 5.050 RESID 98 (S): HA 4.615 4.615 4.551 0.064 RESID 98 (S): CA 57.502 57.502 58.541 -1.039 RESID 98 (S): CB 61.792 61.792 65.063 -3.271 RESID 99 (L): N 121.485 121.485 125.006 -3.521 RESID 99 (L): HA 5.180 5.180 5.018 0.162 RESID 99 (L): CA 51.593 51.593 54.236 -2.643 RESID 99 (L): CB 43.908 43.908 44.744 -0.836 RESID 100 (R): N 125.811 125.811 127.139 -1.328 RESID 100 (R): HA 5.758 5.758 5.498 0.260 RESID 100 (R): CA 52.224 52.224 54.745 -2.521 RESID 100 (R): CB 31.740 31.740 34.345 -2.605 RESID 101 (V): N 124.952 124.952 126.469 -1.517 RESID 101 (V): HA 4.517 4.517 4.746 -0.229 RESID 101 (V): CA 59.407 59.407 61.709 -2.302 RESID 101 (V): CB 33.087 33.087 34.846 -1.758 RESID 102 (V): N 126.668 126.668 127.152 -0.484 RESID 102 (V): HA 4.526 4.526 4.578 -0.052 RESID 102 (V): CA 59.611 59.611 62.831 -3.220 RESID 102 (V): CB 30.749 30.749 33.303 -2.554 RESID 103 (F): N 124.322 124.322 124.570 -0.248 RESID 103 (F): HA 5.837 5.837 5.363 0.474 RESID 103 (F): CA 52.830 52.830 56.999 -4.169 RESID 103 (F): CB 40.252 40.252 43.712 -3.460 RESID 104 (E): N 120.891 120.891 123.155 -2.264 RESID 104 (E): HA 5.198 5.198 5.092 0.106 RESID 104 (E): CA 52.919 52.919 55.585 -2.666 RESID 104 (E): CB 32.665 32.665 33.615 -0.950 RESID 105 (L): N 127.838 127.838 129.212 -1.374 RESID 105 (L): HA 3.930 3.930 4.070 -0.140 RESID 105 (L): CA 50.966 50.966 53.846 -2.881 RESID 105 (L): CB 39.839 39.839 41.628 -1.789 RESID 106 (T): N 123.343 123.343 123.912 -0.569 RESID 106 (T): HA 4.314 4.314 4.412 -0.098 RESID 106 (T): CA 59.122 59.122 61.642 -2.520 RESID 106 (T): CB 68.330 68.330 70.296 -1.966 RESID 107 (D): N 128.035 128.035 123.754 4.281 RESID 107 (D): HA 4.167 4.167 4.254 -0.087 RESID 107 (D): CA 52.595 52.595 55.020 -2.425 RESID 107 (D): CB 37.152 37.152 40.658 -3.506 RESID 108 (G): N 101.908 101.908 102.893 -0.985 RESID 108 (G): CA 43.613 43.613 45.074 -1.461 RESID 109 (K): N 120.810 120.810 121.168 -0.358 RESID 109 (K): HA 4.453 4.453 4.522 -0.069 RESID 109 (K): CA 51.965 51.965 54.023 -2.058 RESID 109 (K): CB 34.435 34.435 33.587 0.848 RESID 110 (W): N 120.865 120.865 126.121 -5.256 RESID 110 (W): HA 4.270 4.270 4.333 -0.063 RESID 110 (W): CA 54.864 54.864 58.049 -3.185 RESID 110 (W): CB 25.142 25.142 29.672 -4.529 RESID 111 (Y): N 114.452 114.452 123.668 -9.216 RESID 111 (Y): HA 5.183 5.183 5.167 0.016 RESID 111 (Y): CA 53.665 53.665 55.636 -1.971 RESID 111 (Y): CB 40.644 40.644 40.923 -0.279 RESID 112 (V): N 120.454 120.454 123.564 -3.110 RESID 112 (V): HA 4.283 4.283 4.273 0.010 RESID 112 (V): CA 57.745 57.745 62.807 -5.062 RESID 112 (V): CB 30.303 30.303 32.362 -2.059 RESID 113 (T): N 114.151 114.151 116.447 -2.296 RESID 113 (T): HA 4.544 4.544 4.479 0.065 RESID 113 (T): CA 57.806 57.806 61.134 -3.328 RESID 113 (T): CB 66.437 66.437 70.332 -3.895 RESID 114 (D): N 119.295 119.295 120.544 -1.249 RESID 114 (D): HA 5.159 5.159 4.889 0.270 RESID 114 (D): CA 51.066 51.066 53.778 -2.712 RESID 114 (D): CB 41.002 41.002 44.310 -3.308 RESID 115 (C): N 121.495 121.495 119.482 2.013 RESID 115 (C): HA 5.385 5.385 5.534 -0.149 RESID 115 (C): CA 54.221 54.221 56.189 -1.968 RESID 115 (C): CB 28.511 28.511 31.300 -2.789 RESID 116 (Y): N 127.613 127.613 122.828 4.785 RESID 116 (Y): HA 4.899 4.899 4.945 -0.046 RESID 116 (Y): CA 55.090 55.090 58.054 -2.964 RESID 116 (Y): CB 39.100 39.100 41.938 -2.838 RESID 117 (N): N 126.273 126.273 124.641 1.632 RESID 117 (N): HA 4.670 4.670 5.084 -0.414 RESID 117 (N): CA 49.626 49.626 52.570 -2.944 RESID 117 (N): CB 39.486 39.486 41.605 -2.119 RESID 118 (D): N 124.842 124.842 119.983 4.859 RESID 118 (D): HA 4.060 4.060 4.732 -0.672 RESID 118 (D): CA 53.561 53.561 56.031 -2.470 RESID 118 (D): CB 38.607 38.607 40.911 -2.304 RESID 119 (W): N 121.403 121.403 119.306 2.097 RESID 119 (W): HA 4.004 4.004 4.178 -0.174 RESID 119 (W): CA 58.514 58.514 59.280 -0.766 RESID 119 (W): CB 27.109 27.109 29.466 -2.357 RESID 120 (Y): N 115.842 115.842 114.385 1.457 RESID 120 (Y): HA 4.808 4.808 4.627 0.181 RESID 120 (Y): CB 34.971 34.971 37.232 -2.261 RESID 121 (N): N 115.229 115.229 118.066 -2.837 RESID 121 (N): HA 4.825 4.825 4.667 0.158 RESID 121 (N): CA 50.580 50.580 51.998 -1.419 RESID 121 (N): CB 37.735 37.735 39.807 -2.072 RESID 122 (F): N 116.514 116.514 117.054 -0.540 RESID 122 (F): HA 4.692 4.692 4.301 0.391 RESID 122 (F): CA 56.903 56.903 61.301 -4.398 RESID 122 (F): CB 37.008 37.008 39.142 -2.134 RESID 123 (D): N 116.397 116.397 120.210 -3.813 RESID 123 (D): HA 4.629 4.629 4.742 -0.113 RESID 123 (D): CA 51.135 51.135 54.377 -3.242 RESID 123 (D): CB 38.284 38.284 40.273 -1.989 RESID 124 (L): N 127.948 127.948 122.803 5.145 RESID 124 (L): HA 4.380 4.380 4.814 -0.434 RESID 124 (L): CA 50.866 50.866 51.709 -0.842 RESID 124 (L): CB 40.630 40.630 42.947 -2.317 RESID 125 (P): HA 4.526 4.526 4.658 -0.132 RESID 125 (P): CA 59.738 59.738 61.864 -2.126 RESID 125 (P): CB 29.914 29.914 32.799 -2.885 RESID 126 (I): N 124.581 124.581 120.779 3.802 RESID 126 (I): HA 3.522 3.522 3.494 0.028 RESID 126 (I): CA 62.994 62.994 64.725 -1.731 RESID 126 (I): CB 35.641 35.641 37.321 -1.680 RESID 127 (N): N 115.351 115.351 114.745 0.606 RESID 127 (N): HA 4.510 4.510 4.503 0.007 RESID 127 (N): CA 52.066 52.066 55.076 -3.010 RESID 127 (N): CB 34.765 34.765 38.012 -3.247 RESID 128 (E): N 117.871 117.871 117.197 0.674 RESID 128 (E): HA 4.580 4.580 4.614 -0.034 RESID 128 (E): CA 53.200 53.200 55.594 -2.394 RESID 128 (E): CB 27.574 27.574 30.642 -3.068 RESID 129 (L): N 125.598 125.598 123.290 2.308 RESID 129 (L): HA 3.929 3.929 3.870 0.059 RESID 129 (L): CA 56.888 56.888 59.013 -2.125 RESID 129 (L): CB 38.579 38.579 41.991 -3.412 RESID 130 (E): N 118.323 118.323 117.680 0.643 RESID 130 (E): HA 3.805 3.805 3.836 -0.031 RESID 130 (E): CA 57.956 57.956 59.666 -1.710 RESID 130 (E): CB 25.754 25.754 29.104 -3.349 RESID 131 (E): N 119.505 119.505 119.058 0.447 RESID 131 (E): HA 4.003 4.003 4.153 -0.150 RESID 131 (E): CA 56.386 56.386 58.859 -2.473 RESID 131 (E): CB 26.260 26.260 29.722 -3.462 RESID 132 (T): N 120.951 120.951 117.594 3.357 RESID 132 (T): HA 4.446 4.446 4.085 0.361 RESID 132 (T): CA 65.573 65.573 67.009 -1.436 RESID 132 (T): CB 65.206 65.206 68.810 -3.604 RESID 133 (I): N 122.408 122.408 122.632 -0.224 RESID 133 (I): HA 3.497 3.497 3.797 -0.300 RESID 133 (I): CA 62.995 62.995 65.417 -2.422 RESID 133 (I): CB 35.865 35.865 37.680 -1.815 RESID 134 (Q): N 117.338 117.338 118.428 -1.090 RESID 134 (Q): HA 3.833 3.833 3.964 -0.131 RESID 134 (Q): CA 56.392 56.392 58.715 -2.323 RESID 134 (Q): CB 25.301 25.301 28.374 -3.073 RESID 135 (A): N 124.525 124.525 122.496 2.029 RESID 135 (A): HA 4.047 4.047 4.064 -0.017 RESID 135 (A): CA 52.691 52.691 55.046 -2.355 RESID 135 (A): CB 15.340 15.340 18.120 -2.780 RESID 136 (V): N 122.904 122.904 118.228 4.676 RESID 136 (V): HA 2.608 2.608 2.674 -0.066 RESID 136 (V): CA 63.846 63.846 66.419 -2.573 RESID 136 (V): CB 28.638 28.638 30.542 -1.904 RESID 137 (Q): N 118.061 118.061 116.357 1.704 RESID 137 (Q): HA 3.927 3.927 3.973 -0.046 RESID 137 (Q): CA 55.968 55.968 58.422 -2.454 RESID 137 (Q): CB 24.495 24.495 28.281 -3.786 RESID 138 (E): N 120.790 120.790 119.386 1.404 RESID 138 (E): HA 4.045 4.045 4.148 -0.103 RESID 138 (E): CA 56.867 56.867 59.041 -2.174 RESID 138 (E): CB 26.541 26.541 29.502 -2.961 RESID 139 (E): N 121.226 121.226 120.063 1.163 RESID 139 (E): HA 4.182 4.182 4.046 0.136 RESID 139 (E): CA 56.721 56.721 59.154 -2.433 RESID 139 (E): CB 25.841 25.841 29.303 -3.462 RESID 140 (N): N 120.529 120.529 118.228 2.301 RESID 140 (N): HA 4.458 4.458 4.533 -0.075 RESID 140 (N): CA 52.297 52.297 55.967 -3.670 RESID 140 (N): CB 34.807 34.807 37.948 -3.141 RESID 141 (K): N 121.169 121.169 120.638 0.531 RESID 141 (K): HA 4.064 4.064 4.126 -0.062 RESID 141 (K): CA 56.993 56.993 59.918 -2.925 RESID 141 (K): CB 29.629 29.629 32.254 -2.625 RESID 142 (A): N 120.854 120.854 121.545 -0.691 RESID 142 (A): HA 4.168 4.168 4.152 0.016 RESID 142 (A): CA 52.204 52.204 54.575 -2.371 RESID 142 (A): CB 15.449 15.449 18.296 -2.847 RESID 143 (F): N 120.133 120.133 119.455 0.678 RESID 143 (F): HA 4.181 4.181 4.139 0.042 RESID 143 (F): CA 58.667 58.667 61.253 -2.586 RESID 143 (F): CB 36.480 36.480 39.812 -3.332 RESID 144 (E): N 118.965 118.965 118.557 0.408 RESID 144 (E): HA 3.785 3.785 4.037 -0.252 RESID 144 (E): CA 56.663 56.663 58.400 -1.737 RESID 144 (E): CB 27.140 27.140 29.328 -2.188 RESID 145 (E): N 116.830 116.830 119.512 -2.682 RESID 145 (E): HA 3.916 3.916 4.127 -0.211 RESID 145 (E): CA 56.276 56.276 58.811 -2.535 RESID 145 (E): CB 27.198 27.198 29.872 -2.675 RESID 146 (L): N 116.089 116.089 116.974 -0.885 RESID 146 (L): HA 4.031 4.031 4.345 -0.314 RESID 146 (L): CA 52.862 52.862 55.259 -2.397 RESID 146 (L): CB 40.904 40.904 44.237 -3.333 RESID 147 (H): N 115.784 115.784 116.694 -0.910 RESID 147 (H): HA 5.004 5.004 4.965 0.039 RESID 147 (H): CA 48.853 48.853 53.032 -4.179 RESID 147 (H): CB 25.848 25.848 30.131 -4.284 N HA C CA CB H RESID 3 (E): -2.357 -0.327 ----- -2.343 -4.311 ----- RESID 4 (E): -1.270 -0.221 ----- -2.104 -3.583 ----- RESID 5 (E): 2.808 -0.418 ----- -1.751 -1.259 ----- RESID 6 (D): 3.118 -0.083 ----- -0.713 -2.282 ----- RESID 7 (F): 7.789 -0.269 ----- 0.766 -2.168 ----- RESID 8 (K): -1.295 -0.521 ----- -0.931 -4.309 ----- RESID 9 (T): -0.262 -0.224 ----- -2.965 -2.992 ----- RESID 10 (F): 1.539 -0.812 ----- -0.964 -3.153 ----- RESID 11 (L): 0.544 -0.591 ----- -2.873 -3.075 ----- RESID 12 (Q): -0.439 -0.100 ----- -3.099 -3.034 ----- RESID 13 (K): 2.283 -0.370 ----- -1.853 -2.329 ----- RESID 14 (F): 0.839 -0.594 ----- -0.614 -1.536 ----- RESID 15 (T): -4.612 -0.473 ----- -1.244 -2.122 ----- RESID 16 (S): -1.911 -0.733 ----- -2.450 -3.588 ----- RESID 17 (S): -2.171 -0.443 ----- -4.577 -4.109 ----- RESID 18 (A): 2.293 -0.184 ----- -3.562 -1.395 ----- RESID 19 (S): -3.456 -0.162 ----- -3.069 -3.478 ----- RESID 20 (F): 0.675 -0.086 ----- -2.139 -2.490 ----- RESID 21 (Q): 2.996 -0.411 ----- -1.881 -3.378 ----- RESID 22 (Y): -6.155 -0.101 ----- -0.916 -2.089 ----- RESID 23 (S): 0.788 0.203 ----- -2.973 -2.586 ----- RESID 24 (R): 3.612 -0.101 ----- -4.199 -3.881 ----- RESID 25 (I): -2.464 0.180 ----- -3.327 -1.727 ----- RESID 26 (K): 0.750 0.378 ----- -4.760 -4.334 ----- RESID 27 (F): 4.765 -0.377 ----- -0.751 -1.055 ----- RESID 28 (P): ----- -0.174 ----- -3.714 -1.417 ----- RESID 29 (L): -0.446 -0.244 ----- -0.506 -3.597 ----- RESID 30 (K): -1.376 -0.299 ----- -0.530 -2.397 ----- RESID 31 (S): 0.363 0.053 ----- -1.592 -4.521 ----- RESID 32 (P): ----- 0.269 ----- -3.113 -2.373 ----- RESID 33 (I): -0.977 0.149 ----- -1.897 0.180 ----- RESID 34 (A): -1.449 0.320 ----- -2.473 -1.056 ----- RESID 35 (L): -1.842 0.591 ----- -2.409 -0.508 ----- RESID 36 (L): 2.498 0.005 ----- -2.094 -1.177 ----- RESID 37 (K): -4.402 0.105 ----- -2.377 -1.922 ----- RESID 38 (D): 2.130 -0.176 ----- -1.377 -2.522 ----- RESID 39 (D): -3.632 -0.441 ----- -1.950 -3.691 ----- RESID 40 (G): -3.797 ----- ----- -2.902 ----- ----- RESID 41 (E): -7.757 -0.033 ----- -0.679 2.041 ----- RESID 42 (T): 4.014 -0.159 ----- -2.541 -3.649 ----- RESID 43 (E): 3.143 0.304 ----- -2.917 -1.957 ----- RESID 44 (Q): 1.531 -0.396 ----- -2.721 -3.723 ----- RESID 45 (T): 0.615 0.278 ----- -3.618 -2.594 ----- RESID 46 (F): -0.613 -0.119 ----- -2.659 -3.666 ----- RESID 47 (P): ----- -0.089 ----- -2.755 -2.218 ----- RESID 48 (F): 2.914 0.206 ----- -1.177 -3.377 ----- RESID 49 (T): -2.216 -0.257 ----- -2.534 -3.427 ----- RESID 50 (R): -0.439 -1.588 ----- -2.086 -1.092 ----- RESID 51 (E): 3.585 0.136 ----- -2.440 -3.993 ----- RESID 52 (K): 3.291 -0.155 ----- -2.736 -1.575 ----- RESID 53 (W): -6.110 -0.458 ----- -2.496 -2.055 ----- RESID 54 (A): 6.110 -0.040 ----- -3.471 -5.156 ----- RESID 55 (L): 1.079 -1.108 ----- -0.139 -2.938 ----- RESID 56 (L): 2.330 -0.107 ----- -2.220 -2.176 ----- RESID 57 (D): 0.615 -0.182 ----- -4.761 -1.873 ----- RESID 58 (E): -1.872 -0.228 ----- -3.686 -1.922 ----- RESID 59 (E): -2.619 -0.338 ----- -3.658 -2.144 ----- RESID 60 (T): 2.584 -0.532 ----- -1.538 -3.430 ----- RESID 61 (L): 0.083 -0.337 ----- -2.882 -2.411 ----- RESID 62 (K): -0.936 -0.271 ----- -2.294 -3.510 ----- RESID 63 (E): -0.479 -0.565 ----- -1.988 -1.381 ----- RESID 64 (G): -0.412 ----- ----- -1.606 ----- ----- RESID 65 (R): 1.328 0.074 ----- -2.742 -1.495 ----- RESID 66 (T): 5.355 -0.168 ----- -1.637 -2.087 ----- RESID 67 (T): 3.014 -0.114 ----- -2.251 -3.187 ----- RESID 68 (E): -0.471 -0.132 ----- -2.692 -2.719 ----- RESID 69 (E): 2.963 -0.254 ----- -1.859 -2.650 ----- RESID 70 (E): 0.422 -0.277 ----- -1.347 -2.937 ----- RESID 71 (G): -1.882 ----- ----- -2.006 ----- ----- RESID 72 (G): 3.065 ----- ----- -1.660 ----- ----- RESID 73 (T): 1.027 0.098 ----- -2.056 -1.489 ----- RESID 74 (Y): 2.954 0.100 ----- -2.557 -0.923 ----- RESID 75 (I): 3.296 0.082 ----- -2.479 -2.589 ----- RESID 76 (S): 4.743 -0.211 ----- -3.761 -3.042 ----- RESID 77 (H): -1.899 0.259 ----- -2.835 -4.802 ----- RESID 78 (F): 3.250 -0.060 ----- -0.111 -4.738 ----- RESID 79 (T): 5.456 -0.072 ----- -2.094 -4.426 ----- RESID 80 (V): 0.446 -0.261 ----- -1.399 -2.650 ----- RESID 81 (N): 1.463 0.007 ----- -3.727 -2.369 ----- RESID 82 (E): -2.448 0.036 ----- -2.226 -2.814 ----- RESID 83 (P): ----- -0.157 ----- -1.145 -2.428 ----- RESID 84 (A): -2.723 0.420 ----- -3.852 -2.557 ----- RESID 85 (H): 0.663 -0.181 ----- -2.124 -2.893 ----- RESID 86 (K): -0.721 0.264 ----- -3.251 -2.900 ----- RESID 87 (E): 1.223 0.174 ----- -2.009 -4.562 ----- RESID 88 (F): 1.953 -0.504 ----- -3.606 -1.490 ----- RESID 89 (E): -2.394 -0.055 ----- -2.735 -1.901 ----- RESID 90 (A): -2.140 0.229 ----- -2.956 -1.133 ----- RESID 91 (G): -1.062 ----- ----- -2.400 ----- ----- RESID 92 (Y): -0.305 -0.411 ----- -4.562 -3.288 ----- RESID 93 (D): 0.375 -0.043 ----- -3.562 -2.679 ----- RESID 94 (E): -0.106 -0.062 ----- -2.565 -4.006 ----- RESID 95 (S): -0.577 0.130 ----- -2.831 -2.018 ----- RESID 96 (E): 2.275 -0.388 ----- -1.092 -5.069 ----- RESID 97 (P): ----- -0.199 ----- -1.372 -2.943 ----- RESID 98 (S): 5.050 0.064 ----- -1.039 -3.271 ----- RESID 99 (L): -3.521 0.162 ----- -2.643 -0.836 ----- RESID 100 (R): -1.328 0.260 ----- -2.521 -2.605 ----- RESID 101 (V): -1.517 -0.229 ----- -2.302 -1.758 ----- RESID 102 (V): -0.484 -0.052 ----- -3.220 -2.554 ----- RESID 103 (F): -0.248 0.474 ----- -4.169 -3.460 ----- RESID 104 (E): -2.264 0.106 ----- -2.666 -0.950 ----- RESID 105 (L): -1.374 -0.140 ----- -2.881 -1.789 ----- RESID 106 (T): -0.569 -0.098 ----- -2.520 -1.966 ----- RESID 107 (D): 4.281 -0.087 ----- -2.425 -3.506 ----- RESID 108 (G): -0.985 ----- ----- -1.461 ----- ----- RESID 109 (K): -0.358 -0.069 ----- -2.058 0.848 ----- RESID 110 (W): -5.256 -0.063 ----- -3.185 -4.529 ----- RESID 111 (Y): -9.216 0.016 ----- -1.971 -0.279 ----- RESID 112 (V): -3.110 0.010 ----- -5.062 -2.059 ----- RESID 113 (T): -2.296 0.065 ----- -3.328 -3.895 ----- RESID 114 (D): -1.249 0.270 ----- -2.712 -3.308 ----- RESID 115 (C): 2.013 -0.149 ----- -1.968 -2.789 ----- RESID 116 (Y): 4.785 -0.046 ----- -2.964 -2.838 ----- RESID 117 (N): 1.632 -0.414 ----- -2.944 -2.119 ----- RESID 118 (D): 4.859 -0.672 ----- -2.470 -2.304 ----- RESID 119 (W): 2.097 -0.174 ----- -0.766 -2.357 ----- RESID 120 (Y): 1.457 0.181 ----- ----- -2.261 ----- RESID 121 (N): -2.837 0.158 ----- -1.419 -2.072 ----- RESID 122 (F): -0.540 0.391 ----- -4.398 -2.134 ----- RESID 123 (D): -3.813 -0.113 ----- -3.242 -1.989 ----- RESID 124 (L): 5.145 -0.434 ----- -0.842 -2.317 ----- RESID 125 (P): ----- -0.132 ----- -2.126 -2.885 ----- RESID 126 (I): 3.802 0.028 ----- -1.731 -1.680 ----- RESID 127 (N): 0.606 0.007 ----- -3.010 -3.247 ----- RESID 128 (E): 0.674 -0.034 ----- -2.394 -3.068 ----- RESID 129 (L): 2.308 0.059 ----- -2.125 -3.412 ----- RESID 130 (E): 0.643 -0.031 ----- -1.710 -3.349 ----- RESID 131 (E): 0.447 -0.150 ----- -2.473 -3.462 ----- RESID 132 (T): 3.357 0.361 ----- -1.436 -3.604 ----- RESID 133 (I): -0.224 -0.300 ----- -2.422 -1.815 ----- RESID 134 (Q): -1.090 -0.131 ----- -2.323 -3.073 ----- RESID 135 (A): 2.029 -0.017 ----- -2.355 -2.780 ----- RESID 136 (V): 4.676 -0.066 ----- -2.573 -1.904 ----- RESID 137 (Q): 1.704 -0.046 ----- -2.454 -3.786 ----- RESID 138 (E): 1.404 -0.103 ----- -2.174 -2.961 ----- RESID 139 (E): 1.163 0.136 ----- -2.433 -3.462 ----- RESID 140 (N): 2.301 -0.075 ----- -3.670 -3.141 ----- RESID 141 (K): 0.531 -0.062 ----- -2.925 -2.625 ----- RESID 142 (A): -0.691 0.016 ----- -2.371 -2.847 ----- RESID 143 (F): 0.678 0.042 ----- -2.586 -3.332 ----- RESID 144 (E): 0.408 -0.252 ----- -1.737 -2.188 ----- RESID 145 (E): -2.682 -0.211 ----- -2.535 -2.675 ----- RESID 146 (L): -0.885 -0.314 ----- -2.397 -3.333 ----- RESID 147 (H): -0.910 0.039 ----- -4.179 -4.284 ----- DATA CS_STAT_INFO N RMS: 2.807 ppm Count: 140 Average Difference: -0.312 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 140 Average Difference: 0.118 +/- 0.294 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: 2.591 ppm Count: 145 Average Difference: 2.391 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 2.869 ppm Count: 140 Average Difference: 2.639 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm