For BMRB entry 19521: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 118.913 -1.624 RESID 2 (H): CA 56.562 56.562 54.693 1.869 RESID 2 (H): CB 38.023 38.023 31.124 6.899 RESID 2 (H): H 7.364 7.364 7.788 -0.424 RESID 4 (M): N 119.272 119.272 118.443 0.829 RESID 4 (M): HA 4.120 4.120 4.259 -0.139 RESID 4 (M): C 176.438 176.438 175.837 0.601 RESID 4 (M): CA 55.341 55.341 56.076 -0.735 RESID 4 (M): CB 29.313 29.313 33.127 -3.814 RESID 4 (M): H 8.114 8.114 7.817 0.297 RESID 5 (S): N 116.171 116.171 114.044 2.127 RESID 5 (S): HA 4.169 4.169 4.468 -0.299 RESID 5 (S): C 174.320 174.320 173.393 0.927 RESID 5 (S): CA 57.898 57.898 57.484 0.414 RESID 5 (S): CB 62.533 62.533 63.428 -0.895 RESID 5 (S): H 8.224 8.224 7.864 0.360 RESID 6 (Q): N 122.317 122.317 117.007 5.310 RESID 6 (Q): HA 4.224 4.224 3.836 0.388 RESID 6 (Q): C 176.418 176.418 175.917 0.501 RESID 6 (Q): CA 55.900 55.900 56.764 -0.864 RESID 6 (Q): CB 28.810 28.810 27.048 1.762 RESID 6 (Q): H 8.333 8.333 8.263 0.070 RESID 7 (S): N 116.584 116.584 114.824 1.760 RESID 7 (S): HA 4.292 4.292 4.098 0.194 RESID 7 (S): C 175.441 175.441 176.488 -1.047 RESID 7 (S): CA 57.681 57.681 62.465 -4.785 RESID 7 (S): CB 61.916 61.916 63.017 -1.101 RESID 7 (S): H 8.221 8.221 8.071 0.150 RESID 8 (N): N 119.382 119.382 119.633 -0.251 RESID 8 (N): HA 4.508 4.508 4.696 -0.188 RESID 8 (N): C 177.259 177.259 177.254 0.005 RESID 8 (N): CA 55.284 55.284 56.032 -0.748 RESID 8 (N): CB 36.664 36.664 38.392 -1.728 RESID 8 (N): H 8.388 8.388 8.543 -0.155 RESID 9 (R): N 119.216 119.216 120.376 -1.160 RESID 9 (R): HA 3.865 3.865 4.073 -0.208 RESID 9 (R): C 176.817 176.817 178.677 -1.860 RESID 9 (R): CA 58.879 58.879 59.585 -0.706 RESID 9 (R): CB 31.310 31.310 30.194 1.116 RESID 9 (R): H 7.814 7.814 8.295 -0.481 RESID 10 (E): N 117.009 117.009 119.908 -2.899 RESID 10 (E): HA 3.833 3.833 4.098 -0.265 RESID 10 (E): C 179.475 179.475 178.813 0.662 RESID 10 (E): CA 58.800 58.800 59.505 -0.705 RESID 10 (E): CB 28.993 28.993 29.545 -0.552 RESID 10 (E): H 7.959 7.959 8.251 -0.292 RESID 11 (L): N 119.956 119.956 120.457 -0.501 RESID 11 (L): HA 4.132 4.132 3.898 0.234 RESID 11 (L): C 178.096 178.096 178.628 -0.532 RESID 11 (L): CA 57.201 57.201 58.065 -0.864 RESID 11 (L): CB 39.918 39.918 41.771 -1.853 RESID 11 (L): H 7.806 7.806 7.785 0.021 RESID 12 (V): N 117.702 117.702 118.739 -1.037 RESID 12 (V): HA 3.667 3.667 3.150 0.517 RESID 12 (V): C 176.997 176.997 177.709 -0.712 RESID 12 (V): CA 67.088 67.088 65.599 1.489 RESID 12 (V): CB 30.968 30.968 32.222 -1.254 RESID 12 (V): H 7.690 7.690 7.543 0.147 RESID 13 (V): N 116.390 116.390 121.002 -4.612 RESID 13 (V): HA 3.779 3.779 3.598 0.181 RESID 13 (V): C 178.416 178.416 177.504 0.912 RESID 13 (V): CA 65.912 65.912 66.889 -0.977 RESID 13 (V): CB 28.593 28.593 31.621 -3.028 RESID 13 (V): H 8.238 8.238 8.147 0.091 RESID 14 (D): N 120.318 120.318 121.367 -1.049 RESID 14 (D): HA 3.872 3.872 4.421 -0.549 RESID 14 (D): C 177.040 177.040 178.375 -1.335 RESID 14 (D): CA 57.978 57.978 57.920 0.058 RESID 14 (D): CB 42.258 42.258 40.386 1.872 RESID 14 (D): H 7.954 7.954 8.829 -0.875 RESID 15 (F): N 119.817 119.817 120.237 -0.420 RESID 15 (F): HA 4.150 4.150 4.344 -0.194 RESID 15 (F): C 177.876 177.876 177.617 0.259 RESID 15 (F): CA 62.475 62.475 61.587 0.888 RESID 15 (F): CB 38.582 38.582 39.295 -0.713 RESID 15 (F): H 8.293 8.293 7.477 0.816 RESID 16 (L): N 116.294 116.294 121.518 -5.224 RESID 16 (L): HA 3.816 3.816 3.936 -0.120 RESID 16 (L): C 175.618 175.618 178.747 -3.129 RESID 16 (L): CA 57.578 57.578 58.610 -1.032 RESID 16 (L): CB 40.340 40.340 42.110 -1.770 RESID 16 (L): H 8.736 8.736 7.733 1.003 RESID 17 (S): N 113.580 113.580 115.186 -1.606 RESID 17 (S): HA 3.771 3.771 4.112 -0.341 RESID 17 (S): C 176.980 176.980 176.935 0.045 RESID 17 (S): CA 61.654 61.654 61.895 -0.241 RESID 17 (S): CB 60.854 60.854 63.282 -2.428 RESID 17 (S): H 8.352 8.352 8.613 -0.261 RESID 18 (Y): N 124.508 124.508 123.217 1.291 RESID 18 (Y): HA 4.184 4.184 4.131 0.053 RESID 18 (Y): C 177.996 177.996 177.217 0.779 RESID 18 (Y): CA 59.279 59.279 60.868 -1.589 RESID 18 (Y): CB 36.345 36.345 38.284 -1.939 RESID 18 (Y): H 8.192 8.192 8.757 -0.565 RESID 19 (K): N 119.766 119.766 118.123 1.643 RESID 19 (K): HA 3.742 3.742 3.709 0.033 RESID 19 (K): C 179.974 179.974 178.951 1.023 RESID 19 (K): CA 56.083 56.083 57.632 -1.549 RESID 19 (K): CB 28.650 28.650 32.112 -3.462 RESID 19 (K): H 8.224 8.224 7.496 0.728 RESID 20 (L): N 118.032 118.032 120.515 -2.483 RESID 20 (L): HA 3.968 3.968 3.990 -0.022 RESID 20 (L): C 179.654 179.654 179.227 0.427 RESID 20 (L): CA 57.978 57.978 57.562 0.416 RESID 20 (L): CB 39.438 39.438 41.408 -1.970 RESID 20 (L): H 8.538 8.538 8.569 -0.031 RESID 21 (S): N 117.253 117.253 114.478 2.775 RESID 21 (S): HA 4.292 4.292 4.264 0.028 RESID 21 (S): C 178.356 178.356 177.167 1.189 RESID 21 (S): CA 60.375 60.375 61.730 -1.355 RESID 21 (S): CB 61.836 61.836 62.760 -0.924 RESID 21 (S): H 8.265 8.265 8.236 0.029 RESID 22 (Q): N 122.555 122.555 119.714 2.841 RESID 22 (Q): HA 3.806 3.806 4.215 -0.409 RESID 22 (Q): C 176.997 176.997 176.744 0.253 RESID 22 (Q): CA 57.578 57.578 57.703 -0.125 RESID 22 (Q): CB 27.132 27.132 28.875 -1.743 RESID 22 (Q): H 7.614 7.614 7.495 0.119 RESID 23 (K): N 116.070 116.070 116.335 -0.265 RESID 23 (K): HA 4.238 4.238 4.638 -0.400 RESID 23 (K): C 175.419 175.419 176.461 -1.042 RESID 23 (K): CA 52.943 52.943 55.510 -2.567 RESID 23 (K): CB 31.048 31.048 34.051 -3.003 RESID 23 (K): H 7.149 7.149 7.927 -0.778 RESID 24 (G): N 105.373 105.373 106.214 -0.841 RESID 24 (G): C 173.680 173.680 173.777 -0.097 RESID 24 (G): CA 44.313 44.313 45.683 -1.370 RESID 24 (G): H 7.510 7.510 7.883 -0.373 RESID 25 (Y): N 119.630 119.630 116.091 3.539 RESID 25 (Y): HA 4.447 4.447 4.111 0.336 RESID 25 (Y): C 174.779 174.779 175.336 -0.557 RESID 25 (Y): CA 57.761 57.761 57.515 0.246 RESID 25 (Y): CB 39.301 39.301 35.419 3.882 RESID 25 (Y): H 7.811 7.811 7.842 -0.031 RESID 26 (S): N 115.692 115.692 112.489 3.203 RESID 26 (S): HA 4.184 4.184 4.503 -0.319 RESID 26 (S): C 173.860 173.860 175.881 -2.021 RESID 26 (S): CA 56.083 56.083 57.861 -1.778 RESID 26 (S): CB 63.275 63.275 63.509 -0.234 RESID 26 (S): H 8.465 8.465 7.954 0.511 RESID 27 (W): N 126.635 126.635 124.425 2.210 RESID 27 (W): HA 4.211 4.211 4.574 -0.363 RESID 27 (W): C 176.278 176.278 177.038 -0.760 RESID 27 (W): CA 58.400 58.400 60.797 -2.397 RESID 27 (W): CB 29.210 29.210 29.692 -0.482 RESID 27 (W): H 8.784 8.784 8.458 0.326 RESID 28 (S): N 113.615 113.615 112.395 1.220 RESID 28 (S): HA 4.238 4.238 4.206 0.032 RESID 28 (S): C 177.719 177.719 175.900 1.819 RESID 28 (S): CA 58.640 58.640 59.690 -1.050 RESID 28 (S): CB 61.996 61.996 62.692 -0.696 RESID 28 (S): H 8.060 8.060 8.143 -0.083 RESID 29 (Q): N 119.782 119.782 120.842 -1.060 RESID 29 (Q): HA 4.147 4.147 4.024 0.123 RESID 29 (Q): C 179.435 179.435 177.359 2.076 RESID 29 (Q): CA 56.379 56.379 58.600 -2.221 RESID 29 (Q): CB 27.235 27.235 28.862 -1.627 RESID 29 (Q): H 7.335 7.335 7.659 -0.324 RESID 30 (F): N 114.022 114.022 116.844 -2.822 RESID 30 (F): HA 4.633 4.633 4.614 0.019 RESID 30 (F): C 175.141 175.141 176.192 -1.051 RESID 30 (F): CA 56.163 56.163 58.261 -2.098 RESID 30 (F): CB 37.840 37.840 40.752 -2.912 RESID 30 (F): H 6.758 6.758 7.747 -0.989 RESID 31 (S): N 114.591 114.591 114.764 -0.173 RESID 31 (S): HA 4.238 4.238 4.389 -0.151 RESID 31 (S): C 173.660 173.660 173.617 0.043 RESID 31 (S): CA 57.841 57.841 59.600 -1.759 RESID 31 (S): CB 63.275 63.275 62.621 0.654 RESID 31 (S): H 7.464 7.464 8.306 -0.842 RESID 32 (D): N 122.131 122.131 117.248 4.883 RESID 32 (D): HA 4.466 4.466 4.743 -0.277 RESID 32 (D): C 175.938 175.938 176.834 -0.896 RESID 32 (D): CA 53.446 53.446 54.544 -1.098 RESID 32 (D): CB 39.701 39.701 41.295 -1.594 RESID 32 (D): H 8.223 8.223 8.221 0.002 RESID 33 (V): N 118.757 118.757 118.389 0.368 RESID 33 (V): HA 3.860 3.860 3.614 0.246 RESID 33 (V): C 176.001 176.001 176.310 -0.309 RESID 33 (V): CA 61.574 61.574 64.184 -2.610 RESID 33 (V): CB 31.310 31.310 31.132 0.178 RESID 33 (V): H 7.819 7.819 7.697 0.122 RESID 34 (E): N 123.761 123.761 119.119 4.642 RESID 34 (E): HA 3.919 3.919 4.088 -0.169 RESID 34 (E): C 176.340 176.340 175.860 0.480 RESID 34 (E): CA 55.523 55.523 57.353 -1.830 RESID 34 (E): CB 28.993 28.993 28.300 0.693 RESID 34 (E): H 8.310 8.310 8.495 -0.185 RESID 35 (E): N 121.432 121.432 118.336 3.096 RESID 35 (E): HA 4.224 4.224 4.342 -0.118 RESID 35 (E): C 175.838 175.838 175.029 0.809 RESID 35 (E): CA 56.163 56.163 56.128 0.035 RESID 35 (E): CB 28.913 28.913 30.326 -1.413 RESID 35 (E): H 8.026 8.026 7.736 0.290 RESID 36 (N): N 119.135 119.135 122.111 -2.976 RESID 36 (N): HA 4.481 4.481 4.714 -0.233 RESID 36 (N): C 174.719 174.719 175.236 -0.517 RESID 36 (N): CA 52.704 52.704 52.871 -0.167 RESID 36 (N): CB 37.680 37.680 38.809 -1.129 RESID 36 (N): H 8.364 8.364 8.777 -0.413 RESID 37 (R): N 121.686 121.686 117.489 4.197 RESID 37 (R): HA 4.410 4.410 4.606 -0.196 RESID 37 (R): C 176.158 176.158 176.186 -0.028 RESID 37 (R): CA 55.261 55.261 55.684 -0.423 RESID 37 (R): CB 29.290 29.290 30.369 -1.079 RESID 37 (R): H 8.192 8.192 7.668 0.524 RESID 38 (T): N 115.736 115.736 114.666 1.070 RESID 38 (T): HA 4.206 4.206 4.154 0.052 RESID 38 (T): C 174.120 174.120 175.371 -1.251 RESID 38 (T): CA 61.254 61.254 63.206 -1.952 RESID 38 (T): CB 68.686 68.686 69.241 -0.555 RESID 38 (T): H 8.167 8.167 7.977 0.190 RESID 39 (E): N 123.072 123.072 120.391 2.681 RESID 39 (E): HA 4.103 4.103 4.288 -0.185 RESID 39 (E): C 175.359 175.359 174.710 0.649 RESID 39 (E): CA 55.341 55.341 56.149 -0.808 RESID 39 (E): CB 29.050 29.050 30.219 -1.169 RESID 39 (E): H 8.292 8.292 7.999 0.293 RESID 40 (A): N 126.162 126.162 124.562 1.600 RESID 40 (A): HA 4.169 4.169 4.621 -0.452 RESID 40 (A): CA 49.587 49.587 50.336 -0.749 RESID 40 (A): CB 16.824 16.824 18.500 -1.676 RESID 40 (A): H 8.253 8.253 8.383 -0.130 RESID 42 (E): N 121.009 121.009 117.172 3.837 RESID 42 (E): HA 4.049 4.049 4.135 -0.086 RESID 42 (E): C 176.857 176.857 175.806 1.051 RESID 42 (E): CA 56.322 56.322 56.560 -0.238 RESID 42 (E): CB 29.233 29.233 29.727 -0.494 RESID 42 (E): H 8.447 8.447 8.406 0.041 RESID 43 (G): N 110.039 110.039 108.472 1.567 RESID 43 (G): C 174.180 174.180 173.777 0.403 RESID 43 (G): CA 44.496 44.496 45.485 -0.989 RESID 43 (G): H 8.406 8.406 8.589 -0.183 RESID 44 (T): N 113.014 113.014 109.963 3.051 RESID 44 (T): HA 4.130 4.130 4.300 -0.170 RESID 44 (T): C 174.599 174.599 174.525 0.074 RESID 44 (T): CA 61.174 61.174 62.295 -1.121 RESID 44 (T): CB 68.766 68.766 68.792 -0.026 RESID 44 (T): H 7.952 7.952 7.738 0.214 RESID 45 (E): N 122.904 122.904 121.450 1.454 RESID 45 (E): HA 4.157 4.157 4.423 -0.266 RESID 45 (E): C 177.119 177.119 175.651 1.468 RESID 45 (E): CA 56.140 56.140 56.520 -0.380 RESID 45 (E): CB 28.571 28.571 30.098 -1.527 RESID 45 (E): H 8.524 8.524 8.040 0.484 RESID 46 (S): N 115.236 115.236 117.144 -1.908 RESID 46 (S): HA 4.120 4.120 4.632 -0.512 RESID 46 (S): C 176.320 176.320 175.588 0.732 RESID 46 (S): CA 58.240 58.240 58.256 -0.016 RESID 46 (S): CB 62.236 62.236 63.247 -1.011 RESID 46 (S): H 8.053 8.053 8.465 -0.412 RESID 47 (E): N 122.899 122.899 123.006 -0.107 RESID 47 (E): C 177.319 177.319 176.874 0.445 RESID 47 (E): CA 56.882 56.882 58.329 -1.447 RESID 47 (E): CB 27.155 27.155 30.110 -2.955 RESID 47 (E): H 8.455 8.455 7.958 0.497 RESID 48 (M): N 119.852 119.852 117.150 2.702 RESID 48 (M): HA 4.076 4.076 4.563 -0.487 RESID 48 (M): C 176.280 176.280 175.556 0.724 RESID 48 (M): CA 55.204 55.204 55.843 -0.639 RESID 48 (M): CB 28.993 28.993 32.915 -3.922 RESID 48 (M): H 8.112 8.112 8.480 -0.368 RESID 49 (E): N 121.542 121.542 119.039 2.503 RESID 49 (E): HA 4.049 4.049 4.505 -0.456 RESID 49 (E): C 175.978 175.978 175.792 0.186 RESID 49 (E): CA 55.843 55.843 56.425 -0.582 RESID 49 (E): CB 28.970 28.970 30.346 -1.376 RESID 49 (E): H 8.318 8.318 8.193 0.125 RESID 50 (T): N 117.711 117.711 115.311 2.400 RESID 50 (T): HA 4.400 4.400 4.780 -0.380 RESID 50 (T): CA 58.959 58.959 58.903 0.056 RESID 50 (T): CB 68.606 68.606 68.385 0.221 RESID 50 (T): H 8.161 8.161 7.961 0.200 RESID 52 (S): N 115.578 115.578 109.386 6.192 RESID 52 (S): HA 4.206 4.206 4.067 0.139 RESID 52 (S): C 174.200 174.200 173.100 1.100 RESID 52 (S): CA 57.818 57.818 59.375 -1.557 RESID 52 (S): CB 62.613 62.613 62.294 0.319 RESID 52 (S): H 8.273 8.273 8.659 -0.386 RESID 53 (A): N 125.481 125.481 120.633 4.848 RESID 53 (A): HA 4.130 4.130 4.473 -0.343 RESID 53 (A): C 177.676 177.676 176.535 1.141 RESID 53 (A): CA 51.665 51.665 52.428 -0.763 RESID 53 (A): CB 17.783 17.783 19.828 -2.045 RESID 53 (A): H 8.198 8.198 7.994 0.204 RESID 54 (I): N 118.559 118.559 117.236 1.323 RESID 54 (I): HA 4.002 4.002 4.224 -0.222 RESID 54 (I): C 175.861 175.861 175.888 -0.027 RESID 54 (I): CA 61.494 61.494 61.724 -0.230 RESID 54 (I): CB 37.304 37.304 39.430 -2.126 RESID 54 (I): H 7.931 7.931 7.639 0.292 RESID 55 (N): N 121.305 121.305 119.331 1.974 RESID 55 (N): HA 4.603 4.603 4.717 -0.114 RESID 55 (N): C 175.159 175.159 175.529 -0.370 RESID 55 (N): CA 52.646 52.646 54.065 -1.419 RESID 55 (N): CB 37.783 37.783 38.724 -0.941 RESID 55 (N): H 8.354 8.354 8.225 0.129 RESID 56 (G): N 108.575 108.575 108.896 -0.321 RESID 56 (G): C 173.083 173.083 174.164 -1.081 RESID 56 (G): CA 44.393 44.393 45.298 -0.905 RESID 56 (G): H 8.135 8.135 8.468 -0.333 RESID 57 (N): N 118.964 118.964 116.103 2.861 RESID 57 (N): HA 4.577 4.577 4.532 0.045 RESID 57 (N): CA 50.249 50.249 53.279 -3.030 RESID 57 (N): CB 36.824 36.824 36.957 -0.133 RESID 57 (N): H 8.023 8.023 7.984 0.039 RESID 59 (S): N 114.705 114.705 112.268 2.437 RESID 59 (S): HA 4.130 4.130 4.268 -0.138 RESID 59 (S): C 174.182 174.182 173.521 0.661 RESID 59 (S): CA 58.217 58.217 58.644 -0.427 RESID 59 (S): CB 62.133 62.133 62.234 -0.101 RESID 59 (S): H 8.199 8.199 8.257 -0.058 RESID 60 (W): N 121.696 121.696 121.877 -0.181 RESID 60 (W): HA 4.174 4.174 4.785 -0.611 RESID 60 (W): C 177.557 177.557 176.161 1.396 RESID 60 (W): CA 56.482 56.482 56.108 0.374 RESID 60 (W): CB 28.274 28.274 29.305 -1.031 RESID 60 (W): H 7.732 7.732 8.236 -0.504 RESID 61 (H): N 126.461 126.461 120.037 6.424 RESID 61 (H): HA 4.094 4.094 4.364 -0.270 RESID 61 (H): C 177.557 177.557 175.557 2.000 RESID 61 (H): CA 56.379 56.379 57.776 -1.397 RESID 61 (H): CB 30.032 30.032 30.171 -0.139 RESID 61 (H): H 7.869 7.869 8.220 -0.351 RESID 62 (L): N 122.899 122.899 113.952 8.947 RESID 62 (L): HA 4.262 4.262 4.616 -0.354 RESID 62 (L): C 176.717 176.717 175.781 0.936 RESID 62 (L): CA 53.982 53.982 54.778 -0.796 RESID 62 (L): CB 40.477 40.477 42.077 -1.599 RESID 62 (L): H 7.804 7.804 7.653 0.151 RESID 63 (A): N 123.773 123.773 124.352 -0.579 RESID 63 (A): HA 4.049 4.049 4.516 -0.467 RESID 63 (A): C 179.954 179.954 176.804 3.150 RESID 63 (A): CA 51.448 51.448 52.270 -0.822 RESID 63 (A): CB 17.383 17.383 18.581 -1.198 RESID 63 (A): H 8.087 8.087 8.137 -0.050 RESID 64 (D): N 118.510 118.510 122.163 -3.653 RESID 64 (D): HA 4.080 4.080 4.684 -0.604 RESID 64 (D): C 175.601 175.601 175.575 0.026 RESID 64 (D): CA 53.366 53.366 54.685 -1.319 RESID 64 (D): CB 39.941 39.941 41.326 -1.385 RESID 64 (D): H 8.091 8.091 8.320 -0.229 RESID 65 (S): N 116.189 116.189 116.789 -0.600 RESID 65 (S): HA 4.576 4.576 4.885 -0.309 RESID 65 (S): CA 55.443 55.443 56.619 -1.176 RESID 65 (S): CB 62.396 62.396 63.614 -1.218 RESID 65 (S): H 7.978 7.978 8.185 -0.207 RESID 67 (A): N 123.399 123.399 121.159 2.240 RESID 67 (A): HA 4.200 4.200 4.146 0.054 RESID 67 (A): C 177.579 177.579 176.768 0.811 RESID 67 (A): CA 51.528 51.528 52.675 -1.147 RESID 67 (A): CB 17.566 17.566 18.654 -1.088 RESID 67 (A): H 8.173 8.173 8.409 -0.236 RESID 68 (V): N 118.835 118.835 119.385 -0.550 RESID 68 (V): HA 3.798 3.798 4.274 -0.476 RESID 68 (V): CA 61.037 61.037 61.897 -0.860 RESID 68 (V): CB 31.310 31.310 30.587 0.723 RESID 68 (V): H 7.927 7.927 8.019 -0.092 RESID 69 (N): N 121.197 121.197 121.717 -0.520 RESID 69 (N): HA 4.026 4.026 4.583 -0.557 RESID 69 (N): C 175.399 175.399 175.825 -0.426 RESID 69 (N): CA 52.726 52.726 54.349 -1.623 RESID 69 (N): CB 37.783 37.783 39.207 -1.424 RESID 69 (N): H 8.353 8.353 8.750 -0.397 RESID 70 (G): N 109.223 109.223 107.282 1.941 RESID 70 (G): C 177.057 177.057 172.893 4.164 RESID 70 (G): CA 44.553 44.553 45.288 -0.735 RESID 70 (G): H 8.248 8.248 7.827 0.421 RESID 71 (A): N 123.297 123.297 128.085 -4.788 RESID 71 (A): HA 4.187 4.187 4.360 -0.173 RESID 71 (A): C 175.459 175.459 176.890 -1.431 RESID 71 (A): CA 51.767 51.767 52.060 -0.293 RESID 71 (A): CB 17.543 17.543 17.870 -0.327 RESID 71 (A): H 8.065 8.065 8.240 -0.175 RESID 72 (T): N 112.143 112.143 119.286 -7.143 RESID 72 (T): HA 4.228 4.228 4.370 -0.142 RESID 72 (T): C 174.999 174.999 174.843 0.156 RESID 72 (T): CA 61.094 61.094 61.955 -0.861 RESID 72 (T): CB 68.766 68.766 68.747 0.019 RESID 72 (T): H 8.024 8.024 8.063 -0.039 RESID 73 (G): N 110.365 110.365 114.903 -4.538 RESID 73 (G): C 177.297 177.297 174.773 2.524 RESID 73 (G): CA 44.473 44.473 45.769 -1.296 RESID 73 (G): H 8.235 8.235 8.766 -0.531 RESID 74 (H): N 117.513 117.513 117.746 -0.233 RESID 74 (H): HA 3.771 3.771 4.547 -0.776 RESID 74 (H): C 177.539 177.539 175.582 1.957 RESID 74 (H): CA 58.959 58.959 57.058 1.901 RESID 74 (H): CB 27.155 27.155 30.990 -3.835 RESID 74 (H): H 7.853 7.853 8.554 -0.701 RESID 75 (S): N 116.469 116.469 113.726 2.743 RESID 75 (S): HA 4.184 4.184 4.697 -0.513 RESID 75 (S): C 174.442 174.442 174.447 -0.005 RESID 75 (S): CA 59.998 59.998 58.044 1.954 RESID 75 (S): CB 62.156 62.156 64.474 -2.318 RESID 75 (S): H 8.171 8.171 8.074 0.097 RESID 76 (S): N 117.508 117.508 117.362 0.146 RESID 76 (S): HA 4.400 4.400 4.497 -0.097 RESID 76 (S): C 176.360 176.360 175.305 1.055 RESID 76 (S): CA 60.398 60.398 59.067 1.331 RESID 76 (S): CB 61.676 61.676 63.652 -1.976 RESID 76 (S): H 8.267 8.267 8.217 0.050 RESID 77 (S): N 116.826 116.826 117.076 -0.250 RESID 77 (S): HA 4.428 4.428 4.623 -0.195 RESID 77 (S): C 174.420 174.420 173.525 0.895 RESID 77 (S): CA 58.160 58.160 57.562 0.598 RESID 77 (S): CB 62.156 62.156 62.840 -0.684 RESID 77 (S): H 8.221 8.221 8.077 0.144 RESID 78 (L): N 123.344 123.344 122.299 1.045 RESID 78 (L): HA 4.187 4.187 4.370 -0.183 RESID 78 (L): C 176.960 176.960 176.223 0.737 RESID 78 (L): CA 54.484 54.484 55.580 -1.096 RESID 78 (L): CB 40.877 40.877 42.394 -1.517 RESID 78 (L): H 8.124 8.124 7.704 0.420 RESID 79 (D): N 120.233 120.233 124.542 -4.309 RESID 79 (D): HA 4.187 4.187 4.851 -0.664 RESID 79 (D): C 175.698 175.698 175.060 0.638 RESID 79 (D): CA 53.685 53.685 54.458 -0.772 RESID 79 (D): CB 40.260 40.260 43.657 -3.397 RESID 79 (D): H 8.085 8.085 8.630 -0.545 RESID 80 (A): N 124.162 124.162 124.517 -0.355 RESID 80 (A): HA 4.243 4.243 4.540 -0.297 RESID 80 (A): C 174.240 174.240 176.653 -2.413 RESID 80 (A): CA 51.745 51.745 53.025 -1.280 RESID 80 (A): CB 17.783 17.783 18.962 -1.179 RESID 80 (A): H 8.021 8.021 8.474 -0.453 RESID 81 (R): N 118.969 118.969 117.450 1.519 RESID 81 (R): HA 3.784 3.784 4.513 -0.729 RESID 81 (R): C 175.961 175.961 176.330 -0.369 RESID 81 (R): CA 60.398 60.398 55.837 4.561 RESID 81 (R): CB 31.390 31.390 29.460 1.930 RESID 81 (R): H 7.982 7.982 8.223 -0.241 RESID 82 (E): N 121.244 121.244 121.095 0.149 RESID 82 (E): HA 4.133 4.133 4.086 0.047 RESID 82 (E): C 175.858 175.858 175.959 -0.101 RESID 82 (E): CA 55.843 55.843 58.169 -2.326 RESID 82 (E): CB 28.993 28.993 29.907 -0.914 RESID 82 (E): H 8.269 8.269 8.394 -0.125 RESID 83 (V): N 122.640 122.640 118.192 4.448 RESID 83 (V): HA 4.076 4.076 3.852 0.224 RESID 83 (V): C 176.340 176.340 174.910 1.430 RESID 83 (V): CA 61.197 61.197 63.179 -1.982 RESID 83 (V): CB 29.392 29.392 31.041 -1.649 RESID 83 (V): H 8.659 8.659 8.092 0.567 RESID 84 (I): N 125.570 125.570 125.865 -0.295 RESID 84 (I): HA 3.953 3.953 4.563 -0.610 RESID 84 (I): CA 57.738 57.738 58.138 -0.400 RESID 84 (I): CB 37.121 37.121 39.599 -2.478 RESID 84 (I): H 8.296 8.296 8.097 0.199 RESID 86 (M): N 121.775 121.775 114.292 7.483 RESID 86 (M): HA 4.130 4.130 3.909 0.221 RESID 86 (M): C 174.882 174.882 175.020 -0.138 RESID 86 (M): CA 55.580 55.580 56.898 -1.318 RESID 86 (M): CB 28.890 28.890 31.381 -2.491 RESID 86 (M): H 8.269 8.269 8.752 -0.483 RESID 87 (A): N 124.741 124.741 119.203 5.538 RESID 87 (A): HA 4.160 4.160 4.317 -0.157 RESID 87 (A): CA 49.850 49.850 52.578 -2.728 RESID 87 (A): CB 17.566 17.566 19.373 -1.807 RESID 87 (A): H 8.091 8.091 7.567 0.524 RESID 88 (A): N 121.374 121.374 121.723 -0.349 RESID 88 (A): HA 4.150 4.150 4.060 0.090 RESID 88 (A): C 180.916 180.916 177.808 3.108 RESID 88 (A): CA 52.407 52.407 53.546 -1.139 RESID 88 (A): CB 17.463 17.463 17.035 0.428 RESID 88 (A): H 7.953 7.953 7.921 0.032 RESID 89 (V): N 119.344 119.344 117.041 2.303 RESID 89 (V): HA 3.999 3.999 3.646 0.353 RESID 89 (V): C 176.857 176.857 177.281 -0.424 RESID 89 (V): CA 61.836 61.836 65.672 -3.836 RESID 89 (V): CB 31.071 31.071 31.879 -0.808 RESID 89 (V): H 8.157 8.157 8.119 0.038 RESID 90 (K): N 121.264 121.264 114.102 7.162 RESID 90 (K): HA 4.147 4.147 4.296 -0.149 RESID 90 (K): C 175.099 175.099 176.085 -0.986 RESID 90 (K): CA 56.083 56.083 56.235 -0.152 RESID 90 (K): CB 28.913 28.913 30.834 -1.921 RESID 90 (K): H 8.521 8.521 8.454 0.067 RESID 91 (Q): N 115.895 115.895 116.678 -0.783 RESID 91 (Q): HA 4.214 4.214 4.413 -0.199 RESID 91 (Q): C 173.740 173.740 176.844 -3.104 RESID 91 (Q): CA 57.921 57.921 57.090 0.831 RESID 91 (Q): CB 27.235 27.235 30.356 -3.121 RESID 91 (Q): H 7.979 7.979 7.512 0.467 RESID 92 (A): N 119.501 119.501 124.500 -4.999 RESID 92 (A): HA 3.999 3.999 4.208 -0.209 RESID 92 (A): C 179.537 179.537 179.215 0.322 RESID 92 (A): CA 54.245 54.245 55.171 -0.926 RESID 92 (A): CB 16.767 16.767 18.536 -1.769 RESID 92 (A): H 7.669 7.669 8.311 -0.642 RESID 93 (L): N 120.335 120.335 119.563 0.772 RESID 93 (L): HA 4.103 4.103 4.163 -0.060 RESID 93 (L): C 179.075 179.075 178.476 0.599 RESID 93 (L): CA 57.921 57.921 57.207 0.714 RESID 93 (L): CB 40.557 40.557 41.903 -1.346 RESID 93 (L): H 8.563 8.563 7.634 0.929 RESID 94 (R): N 118.445 118.445 119.661 -1.216 RESID 94 (R): HA 4.057 4.057 4.072 -0.015 RESID 94 (R): C 178.396 178.396 178.336 0.060 RESID 94 (R): CA 59.736 59.736 60.121 -0.385 RESID 94 (R): CB 28.091 28.091 29.827 -1.736 RESID 94 (R): H 8.052 8.052 8.297 -0.245 RESID 95 (E): N 115.889 115.889 118.372 -2.483 RESID 95 (E): HA 3.968 3.968 4.188 -0.220 RESID 95 (E): C 179.794 179.794 178.760 1.034 RESID 95 (E): CA 58.217 58.217 59.185 -0.968 RESID 95 (E): CB 28.091 28.091 29.533 -1.442 RESID 95 (E): H 7.747 7.747 7.984 -0.237 RESID 96 (A): N 122.893 122.893 121.549 1.344 RESID 96 (A): HA 3.972 3.972 4.306 -0.334 RESID 96 (A): C 181.473 181.473 179.060 2.413 RESID 96 (A): CA 54.302 54.302 54.541 -0.239 RESID 96 (A): CB 17.703 17.703 18.779 -1.076 RESID 96 (A): H 8.838 8.838 7.981 0.857 RESID 97 (G): N 108.575 108.575 105.970 2.605 RESID 97 (G): C 174.999 174.999 175.895 -0.896 RESID 97 (G): CA 45.991 45.991 46.218 -0.227 RESID 97 (G): H 9.110 9.110 8.340 0.770 RESID 98 (D): N 122.205 122.205 122.929 -0.724 RESID 98 (D): HA 4.265 4.265 4.638 -0.373 RESID 98 (D): C 178.715 178.715 178.363 0.352 RESID 98 (D): CA 57.019 57.019 57.222 -0.203 RESID 98 (D): CB 38.479 38.479 41.160 -2.681 RESID 98 (D): H 8.110 8.110 8.673 -0.563 RESID 99 (E): N 120.012 120.012 119.363 0.649 RESID 99 (E): HA 4.169 4.169 4.119 0.050 RESID 99 (E): C 177.259 177.259 177.810 -0.551 RESID 99 (E): CA 55.044 55.044 59.497 -4.453 RESID 99 (E): CB 28.491 28.491 29.727 -1.236 RESID 99 (E): H 8.116 8.116 8.142 -0.026 RESID 100 (F): N 120.345 120.345 117.094 3.251 RESID 100 (F): HA 4.080 4.080 4.707 -0.627 RESID 100 (F): C 178.618 178.618 177.099 1.519 RESID 100 (F): CA 56.802 56.802 59.587 -2.785 RESID 100 (F): CB 32.908 32.908 40.888 -7.979 RESID 100 (F): H 8.511 8.511 7.782 0.729 RESID 101 (E): N 117.432 117.432 121.526 -4.094 RESID 101 (E): HA 3.838 3.838 4.210 -0.372 RESID 101 (E): C 177.339 177.339 178.512 -1.173 RESID 101 (E): CA 57.601 57.601 59.716 -2.115 RESID 101 (E): CB 28.593 28.593 30.344 -1.751 RESID 101 (E): H 7.999 7.999 8.746 -0.748 RESID 102 (L): N 116.750 116.750 119.862 -3.112 RESID 102 (L): HA 4.013 4.013 4.364 -0.351 RESID 102 (L): CA 56.083 56.083 56.080 0.003 RESID 102 (L): CB 39.781 39.781 41.757 -1.976 RESID 102 (L): H 7.370 7.370 8.058 -0.688 RESID 103 (R): N 115.832 115.832 120.904 -5.072 RESID 103 (R): HA 4.238 4.238 3.825 0.413 RESID 103 (R): C 176.937 176.937 176.890 0.047 RESID 103 (R): CA 58.217 58.217 58.331 -0.114 RESID 103 (R): CB 31.150 31.150 29.755 1.395 RESID 103 (R): H 7.456 7.456 7.936 -0.480 RESID 104 (Y): N 119.040 119.040 115.052 3.988 RESID 104 (Y): C 174.962 174.962 175.357 -0.395 RESID 104 (Y): CA 55.204 55.204 57.430 -2.226 RESID 104 (Y): CB 35.466 35.466 39.144 -3.678 RESID 104 (Y): H 7.913 7.913 7.545 0.368 RESID 105 (R): N 119.463 119.463 117.979 1.484 RESID 105 (R): HA 3.760 3.760 3.923 -0.163 RESID 105 (R): C 175.778 175.778 176.839 -1.061 RESID 105 (R): CA 57.921 57.921 59.753 -1.832 RESID 105 (R): CB 27.794 27.794 28.248 -0.454 RESID 105 (R): H 7.262 7.262 8.459 -1.197 RESID 106 (R): N 118.980 118.980 118.973 0.007 RESID 106 (R): HA 4.022 4.022 4.579 -0.557 RESID 106 (R): C 177.257 177.257 175.528 1.729 RESID 106 (R): CA 52.943 52.943 55.772 -2.829 RESID 106 (R): CB 27.554 27.554 32.656 -5.102 RESID 106 (R): H 8.446 8.446 8.234 0.212 RESID 107 (A): N 121.800 121.800 123.276 -1.476 RESID 107 (A): HA 3.986 3.986 4.045 -0.059 RESID 107 (A): C 175.701 175.701 177.429 -1.728 RESID 107 (A): CA 54.644 54.644 52.407 2.237 RESID 107 (A): CB 17.063 17.063 17.158 -0.095 RESID 107 (A): H 7.809 7.809 7.596 0.213 RESID 108 (F): N 121.709 121.709 118.753 2.956 RESID 108 (F): HA 4.076 4.076 4.304 -0.228 RESID 108 (F): C 174.982 174.982 175.739 -0.757 RESID 108 (F): CA 57.042 57.042 59.944 -2.902 RESID 108 (F): CB 39.838 39.838 39.515 0.323 RESID 108 (F): H 8.402 8.402 8.407 -0.005 RESID 109 (S): N 114.597 114.597 117.696 -3.099 RESID 109 (S): HA 4.280 4.280 4.546 -0.266 RESID 109 (S): C 175.421 175.421 172.517 2.904 RESID 109 (S): CA 55.044 55.044 57.774 -2.730 RESID 109 (S): H 7.816 7.816 7.778 0.038 RESID 110 (D): N 119.945 119.945 119.991 -0.046 RESID 110 (D): HA 4.469 4.469 4.583 -0.114 RESID 110 (D): C 178.196 178.196 177.320 0.876 RESID 110 (D): CA 55.980 55.980 55.086 0.894 RESID 110 (D): CB 37.840 37.840 41.063 -3.224 RESID 110 (D): H 8.390 8.390 8.475 -0.085 RESID 111 (L): N 120.751 120.751 119.417 1.334 RESID 111 (L): HA 3.914 3.914 3.920 -0.006 RESID 111 (L): C 177.157 177.157 177.732 -0.575 RESID 111 (L): CA 57.099 57.099 57.213 -0.114 RESID 111 (L): CB 40.797 40.797 41.749 -0.952 RESID 111 (L): H 7.757 7.757 8.103 -0.346 RESID 112 (T): N 109.408 109.408 112.419 -3.011 RESID 112 (T): HA 4.113 4.113 3.803 0.310 RESID 112 (T): C 177.157 177.157 176.719 0.438 RESID 112 (T): CA 64.690 64.690 66.492 -1.802 RESID 112 (T): CB 67.407 67.407 68.061 -0.654 RESID 112 (T): H 8.330 8.330 7.611 0.719 RESID 113 (S): N 115.882 115.882 116.720 -0.838 RESID 113 (S): HA 4.157 4.157 4.189 -0.032 RESID 113 (S): C 175.319 175.319 176.103 -0.784 RESID 113 (S): CA 59.736 59.736 60.537 -0.801 RESID 113 (S): CB 62.213 62.213 62.996 -0.783 RESID 113 (S): H 7.634 7.634 7.820 -0.186 RESID 114 (Q): N 118.527 118.527 119.599 -1.072 RESID 114 (Q): HA 3.914 3.914 4.227 -0.313 RESID 114 (Q): C 175.978 175.978 177.136 -1.158 RESID 114 (Q): CA 56.459 56.459 57.699 -1.240 RESID 114 (Q): CB 28.011 28.011 29.364 -1.353 RESID 114 (Q): H 7.624 7.624 7.468 0.156 RESID 115 (L): N 118.246 118.246 119.742 -1.496 RESID 115 (L): HA 3.919 3.919 4.222 -0.303 RESID 115 (L): C 176.198 176.198 176.505 -0.307 RESID 115 (L): CA 54.804 54.804 55.331 -0.527 RESID 115 (L): CB 42.555 42.555 43.233 -0.678 RESID 115 (L): H 7.401 7.401 7.758 -0.357 RESID 116 (H): N 119.870 119.870 117.876 1.994 RESID 116 (H): HA 4.174 4.174 4.092 0.082 RESID 116 (H): C 174.122 174.122 173.826 0.296 RESID 116 (H): CA 56.379 56.379 55.145 1.234 RESID 116 (H): CB 28.251 28.251 28.504 -0.253 RESID 116 (H): H 8.156 8.156 8.136 0.020 RESID 117 (I): N 122.249 122.249 119.036 3.213 RESID 117 (I): HA 4.013 4.013 3.763 0.250 RESID 117 (I): C 175.998 175.998 174.994 1.004 RESID 117 (I): CA 60.717 60.717 63.009 -2.292 RESID 117 (I): CB 37.224 37.224 38.404 -1.180 RESID 117 (I): H 8.660 8.660 8.214 0.446 RESID 118 (T): N 115.162 115.162 120.652 -5.490 RESID 118 (T): HA 4.173 4.173 4.677 -0.504 RESID 118 (T): CA 57.921 57.921 58.038 -0.117 RESID 118 (T): CB 63.434 63.434 69.789 -6.355 RESID 118 (T): H 8.261 8.261 7.755 0.506 RESID 120 (G): N 109.554 109.554 107.259 2.295 RESID 120 (G): C 179.814 179.814 176.186 3.628 RESID 120 (G): CA 44.393 44.393 44.636 -0.243 RESID 120 (G): H 8.425 8.425 7.970 0.455 RESID 121 (T): N 113.221 113.221 114.181 -0.960 RESID 121 (T): HA 4.173 4.173 4.187 -0.014 RESID 121 (T): C 178.096 178.096 175.115 2.981 RESID 121 (T): CA 58.777 58.777 64.139 -5.362 RESID 121 (T): CB 63.994 63.994 68.867 -4.872 RESID 121 (T): H 7.823 7.823 8.327 -0.504 RESID 122 (A): N 121.987 121.987 119.226 2.761 RESID 122 (A): HA 4.026 4.026 3.770 0.256 RESID 122 (A): C 177.397 177.397 176.968 0.429 RESID 122 (A): CA 52.624 52.624 52.795 -0.171 RESID 122 (A): CB 18.525 18.525 15.919 2.606 RESID 122 (A): H 7.953 7.953 8.002 -0.049 RESID 123 (Y): N 120.998 120.998 120.185 0.813 RESID 123 (Y): HA 4.670 4.670 3.548 1.122 RESID 123 (Y): C 176.060 176.060 176.518 -0.458 RESID 123 (Y): CA 60.055 60.055 60.947 -0.892 RESID 123 (Y): CB 36.482 36.482 37.986 -1.504 RESID 123 (Y): H 8.743 8.743 8.501 0.242 RESID 124 (Q): N 115.100 115.100 117.163 -2.063 RESID 124 (Q): HA 3.838 3.838 3.885 -0.047 RESID 124 (Q): C 178.098 178.098 178.132 -0.034 RESID 124 (Q): CA 58.640 58.640 58.511 0.129 RESID 124 (Q): CB 26.516 26.516 27.621 -1.105 RESID 124 (Q): H 8.449 8.449 8.196 0.253 RESID 125 (S): N 114.084 114.084 116.989 -2.905 RESID 125 (S): HA 4.106 4.106 4.074 0.032 RESID 125 (S): C 179.557 179.557 176.336 3.221 RESID 125 (S): CA 61.357 61.357 61.980 -0.623 RESID 125 (S): CB 61.357 61.357 62.528 -1.171 RESID 125 (S): H 7.258 7.258 7.525 -0.267 RESID 126 (F): N 113.299 113.299 119.700 -6.401 RESID 126 (F): HA 4.455 4.455 4.215 0.240 RESID 126 (F): C 174.879 174.879 177.725 -2.846 RESID 126 (F): CA 61.117 61.117 60.407 0.710 RESID 126 (F): CB 37.703 37.703 38.344 -0.641 RESID 126 (F): H 6.608 6.608 8.569 -1.961 RESID 127 (E): N 119.452 119.452 119.283 0.169 RESID 127 (E): HA 3.704 3.704 3.110 0.594 RESID 127 (E): C 176.857 176.857 178.457 -1.600 RESID 127 (E): CA 58.058 58.058 59.090 -1.032 RESID 127 (E): CB 28.890 28.890 28.822 0.068 RESID 127 (E): H 8.552 8.552 8.036 0.516 RESID 128 (Q): N 114.660 114.660 118.992 -4.332 RESID 128 (Q): HA 3.760 3.760 3.969 -0.209 RESID 128 (Q): C 178.356 178.356 178.646 -0.290 RESID 128 (Q): CA 58.080 58.080 58.863 -0.783 RESID 128 (Q): CB 26.995 26.995 28.808 -1.813 RESID 128 (Q): H 7.508 7.508 7.647 -0.139 RESID 129 (V): N 118.145 118.145 119.245 -1.100 RESID 129 (V): HA 3.593 3.593 3.653 -0.060 RESID 129 (V): C 177.756 177.756 178.174 -0.418 RESID 129 (V): CA 65.090 65.090 66.218 -1.128 RESID 129 (V): CB 30.249 30.249 30.832 -0.584 RESID 129 (V): H 7.031 7.031 7.726 -0.695 RESID 130 (V): N 119.575 119.575 119.264 0.311 RESID 130 (V): HA 3.742 3.742 3.801 -0.059 RESID 130 (V): C 177.559 177.559 177.849 -0.290 RESID 130 (V): CA 59.096 59.096 66.207 -7.111 RESID 130 (V): CB 29.472 29.472 30.622 -1.150 RESID 130 (V): H 7.848 7.848 7.555 0.293 RESID 131 (N): N 117.238 117.238 118.102 -0.864 RESID 131 (N): HA 4.187 4.187 4.370 -0.183 RESID 131 (N): C 178.775 178.775 176.674 2.101 RESID 131 (N): CA 54.644 54.644 56.755 -2.111 RESID 131 (N): CB 36.265 36.265 38.681 -2.416 RESID 131 (N): H 8.375 8.375 8.173 0.202 RESID 132 (E): N 118.509 118.509 118.014 0.495 RESID 132 (E): HA 3.806 3.806 4.152 -0.346 RESID 132 (E): C 179.097 179.097 179.507 -0.410 RESID 132 (E): CA 57.978 57.978 58.772 -0.794 RESID 132 (E): CB 27.372 27.372 30.144 -2.772 RESID 132 (E): H 7.244 7.244 7.768 -0.524 RESID 133 (L): N 120.883 120.883 119.876 1.007 RESID 133 (L): HA 3.878 3.878 4.155 -0.277 RESID 133 (L): C 178.016 178.016 178.420 -0.404 RESID 133 (L): CA 56.802 56.802 56.911 -0.109 RESID 133 (L): CB 39.781 39.781 42.133 -2.352 RESID 133 (L): H 7.456 7.456 7.822 -0.366 RESID 134 (F): N 113.000 113.000 118.326 -5.326 RESID 134 (F): HA 4.292 4.292 5.009 -0.717 RESID 134 (F): C 176.258 176.258 175.875 0.383 RESID 134 (F): CA 56.539 56.539 56.210 0.329 RESID 134 (F): CB 37.863 37.863 39.105 -1.242 RESID 134 (F): H 6.935 6.935 8.071 -1.136 RESID 135 (R): N 123.730 123.730 119.457 4.273 RESID 135 (R): HA 3.751 3.751 4.023 -0.272 RESID 135 (R): C 176.957 176.957 176.765 0.192 RESID 135 (R): CA 58.937 58.937 58.581 0.356 RESID 135 (R): CB 28.011 28.011 30.155 -2.144 RESID 135 (R): H 7.141 7.141 7.467 -0.326 RESID 136 (D): N 116.640 116.640 114.544 2.096 RESID 136 (D): HA 4.651 4.651 4.585 0.066 RESID 136 (D): C 175.339 175.339 175.849 -0.510 RESID 136 (D): CA 53.343 53.343 53.423 -0.080 RESID 136 (D): CB 39.598 39.598 42.157 -2.559 RESID 136 (D): H 8.632 8.632 8.020 0.612 RESID 137 (G): N 108.518 108.518 107.424 1.094 RESID 137 (G): C 172.324 172.324 172.262 0.062 RESID 137 (G): CA 42.795 42.795 44.132 -1.337 RESID 137 (G): H 7.475 7.475 7.523 -0.048 RESID 138 (V): N 120.611 120.611 121.889 -1.278 RESID 138 (V): HA 4.243 4.243 4.045 0.198 RESID 138 (V): C 174.160 174.160 172.993 1.167 RESID 138 (V): CA 61.893 61.893 61.872 0.021 RESID 138 (V): CB 30.808 30.808 31.538 -0.730 RESID 138 (V): H 8.180 8.180 7.758 0.422 RESID 139 (N): N 115.573 115.573 123.287 -7.714 RESID 139 (N): HA 3.878 3.878 4.735 -0.857 RESID 139 (N): C 174.959 174.959 176.009 -1.050 RESID 139 (N): CA 51.025 51.025 52.470 -1.445 RESID 139 (N): CB 38.639 38.639 39.883 -1.244 RESID 139 (N): H 6.261 6.261 8.035 -1.774 RESID 140 (W): N 118.270 118.270 120.888 -2.618 RESID 140 (W): HA 4.521 4.521 4.677 -0.156 RESID 140 (W): C 177.976 177.976 178.434 -0.458 RESID 140 (W): CA 60.135 60.135 59.522 0.613 RESID 140 (W): CB 29.609 29.609 28.724 0.885 RESID 140 (W): H 8.410 8.410 8.855 -0.445 RESID 141 (G): N 106.190 106.190 106.090 0.100 RESID 141 (G): C 177.297 177.297 175.982 1.315 RESID 141 (G): CA 46.471 46.471 46.295 0.176 RESID 141 (G): H 8.505 8.505 8.564 -0.059 RESID 142 (R): N 121.325 121.325 122.770 -1.445 RESID 142 (R): HA 4.076 4.076 4.221 -0.145 RESID 142 (R): C 177.457 177.457 177.974 -0.517 RESID 142 (R): CA 57.498 57.498 57.209 0.289 RESID 142 (R): CB 29.609 29.609 30.021 -0.412 RESID 142 (R): H 8.105 8.105 7.519 0.586 RESID 143 (I): N 120.921 120.921 120.494 0.427 RESID 143 (I): HA 3.834 3.834 3.597 0.237 RESID 143 (I): C 177.399 177.399 176.518 0.881 RESID 143 (I): CA 65.889 65.889 64.684 1.205 RESID 143 (I): CB 35.603 35.603 38.331 -2.728 RESID 143 (I): H 7.702 7.702 8.537 -0.835 RESID 144 (V): N 120.613 120.613 118.856 1.757 RESID 144 (V): HA 3.941 3.941 3.683 0.258 RESID 144 (V): C 177.557 177.557 176.860 0.697 RESID 144 (V): CA 67.088 67.088 65.670 1.418 RESID 144 (V): CB 30.089 30.089 31.802 -1.713 RESID 144 (V): H 8.220 8.220 7.476 0.744 RESID 145 (A): N 121.207 121.207 121.281 -0.074 RESID 145 (A): HA 3.834 3.834 4.115 -0.281 RESID 145 (A): C 177.999 177.999 179.046 -1.047 RESID 145 (A): CA 54.062 54.062 54.099 -0.037 RESID 145 (A): CB 16.983 16.983 18.232 -1.249 RESID 145 (A): H 7.543 7.543 7.327 0.216 RESID 146 (F): N 119.256 119.256 120.383 -1.127 RESID 146 (F): HA 4.643 4.643 4.116 0.527 RESID 146 (F): C 177.299 177.299 176.660 0.639 RESID 146 (F): CA 59.918 59.918 61.544 -1.626 RESID 146 (F): CB 37.863 37.863 38.913 -1.050 RESID 146 (F): H 7.996 7.996 7.858 0.138 RESID 147 (F): N 119.810 119.810 115.712 4.098 RESID 147 (F): HA 3.816 3.816 4.197 -0.381 RESID 147 (F): C 177.399 177.399 177.785 -0.386 RESID 147 (F): CA 59.119 59.119 59.392 -0.273 RESID 147 (F): CB 39.438 39.438 37.317 2.121 RESID 147 (F): H 7.832 7.832 7.433 0.399 RESID 148 (S): N 114.707 114.707 116.479 -1.772 RESID 148 (S): HA 4.057 4.057 4.503 -0.446 RESID 148 (S): C 177.357 177.357 176.601 0.756 RESID 148 (S): CA 63.115 63.115 62.186 0.929 RESID 148 (S): CB 61.893 61.893 62.915 -1.022 RESID 148 (S): H 8.416 8.416 7.464 0.952 RESID 149 (F): N 124.318 124.318 121.650 2.668 RESID 149 (F): HA 3.872 3.872 4.376 -0.504 RESID 149 (F): C 176.338 176.338 178.175 -1.837 RESID 149 (F): CA 59.336 59.336 61.108 -1.772 RESID 149 (F): CB 37.281 37.281 38.576 -1.295 RESID 149 (F): H 9.065 9.065 8.019 1.046 RESID 150 (G): N 105.894 105.894 106.435 -0.541 RESID 150 (G): C 176.398 176.398 175.883 0.515 RESID 150 (G): CA 47.030 47.030 46.510 0.520 RESID 150 (G): H 7.932 7.932 8.268 -0.336 RESID 151 (G): N 107.425 107.425 108.377 -0.952 RESID 151 (G): C 174.300 174.300 175.249 -0.949 RESID 151 (G): CA 46.950 46.950 45.605 1.345 RESID 151 (G): H 8.799 8.799 8.595 0.204 RESID 152 (A): N 124.398 124.398 123.317 1.081 RESID 152 (A): HA 3.945 3.945 4.277 -0.332 RESID 152 (A): C 177.636 177.636 178.512 -0.876 RESID 152 (A): CA 54.142 54.142 54.154 -0.012 RESID 152 (A): CB 17.063 17.063 18.801 -1.738 RESID 152 (A): H 8.219 8.219 8.272 -0.053 RESID 153 (L): N 118.881 118.881 120.325 -1.444 RESID 153 (L): HA 4.049 4.049 4.315 -0.266 RESID 153 (L): C 179.937 179.937 177.754 2.183 RESID 153 (L): CA 55.204 55.204 57.996 -2.792 RESID 153 (L): CB 40.660 40.660 41.895 -1.235 RESID 153 (L): H 8.148 8.148 7.765 0.383 RESID 154 (C): N 118.887 118.887 116.677 2.210 RESID 154 (C): HA 4.106 4.106 4.307 -0.201 RESID 154 (C): CA 63.674 63.674 60.984 2.690 RESID 154 (C): CB 25.237 25.237 25.874 -0.637 RESID 154 (C): H 8.063 8.063 7.861 0.202 RESID 155 (V): N 118.739 118.739 120.024 -1.285 RESID 155 (V): HA 3.797 3.797 3.704 0.093 RESID 155 (V): C 177.137 177.137 178.303 -1.166 RESID 155 (V): CA 66.129 66.129 66.546 -0.417 RESID 155 (V): CB 30.728 30.728 30.855 -0.127 RESID 155 (V): H 8.020 8.020 7.619 0.401 RESID 156 (E): N 118.953 118.953 119.467 -0.514 RESID 156 (E): HA 3.853 3.853 4.205 -0.352 RESID 156 (E): C 178.036 178.036 178.787 -0.751 RESID 156 (E): CA 58.138 58.138 59.108 -0.970 RESID 156 (E): CB 27.452 27.452 29.897 -2.445 RESID 156 (E): H 8.053 8.053 7.756 0.297 RESID 157 (S): N 113.391 113.391 115.741 -2.350 RESID 157 (S): C 175.299 175.299 177.168 -1.869 RESID 157 (S): CA 62.373 62.373 61.596 0.777 RESID 157 (S): CB 60.854 60.854 63.211 -2.357 RESID 157 (S): H 7.629 7.629 8.431 -0.802 RESID 158 (V): N 120.560 120.560 117.906 2.654 RESID 158 (V): HA 3.704 3.704 4.099 -0.395 RESID 158 (V): C 179.255 179.255 177.884 1.371 RESID 158 (V): CA 65.729 65.729 65.002 0.727 RESID 158 (V): CB 29.609 29.609 30.797 -1.188 RESID 158 (V): H 7.347 7.347 8.359 -1.012 RESID 159 (D): N 122.842 122.842 120.192 2.650 RESID 159 (D): HA 4.130 4.130 4.596 -0.466 RESID 159 (D): C 177.696 177.696 176.991 0.705 RESID 159 (D): CA 56.619 56.619 56.215 0.404 RESID 159 (D): CB 39.918 39.918 40.964 -1.046 RESID 159 (D): H 8.291 8.291 7.837 0.454 RESID 160 (K): N 115.755 115.755 116.739 -0.984 RESID 160 (K): HA 4.184 4.184 4.443 -0.259 RESID 160 (K): C 174.839 174.839 176.009 -1.170 RESID 160 (K): CA 55.101 55.101 56.771 -1.670 RESID 160 (K): CB 30.488 30.488 33.569 -3.081 RESID 160 (K): H 7.548 7.548 7.373 0.175 RESID 161 (E): N 113.992 113.992 117.150 -3.158 RESID 161 (E): HA 3.751 3.751 4.501 -0.750 RESID 161 (E): C 175.781 175.781 175.451 0.330 RESID 161 (E): CA 56.779 56.779 56.981 -0.202 RESID 161 (E): CB 25.054 25.054 33.093 -8.039 RESID 161 (E): H 7.846 7.846 7.592 0.254 RESID 162 (M): N 118.893 118.893 117.384 1.509 RESID 162 (M): HA 3.941 3.941 4.565 -0.624 RESID 162 (M): C 176.597 176.597 175.399 1.198 RESID 162 (M): CA 52.646 52.646 55.672 -3.026 RESID 162 (M): CB 30.488 30.488 35.003 -4.515 RESID 162 (M): H 8.412 8.412 7.715 0.697 RESID 163 (Q): N 119.335 119.335 121.462 -2.127 RESID 163 (Q): HA 3.797 3.797 3.956 -0.159 RESID 163 (Q): C 177.397 177.397 177.834 -0.437 RESID 163 (Q): CA 59.176 59.176 59.701 -0.525 RESID 163 (Q): CB 26.093 26.093 28.506 -2.413 RESID 163 (Q): H 8.614 8.614 8.900 -0.286 RESID 164 (V): N 116.963 116.963 115.594 1.369 RESID 164 (V): HA 3.806 3.806 4.050 -0.244 RESID 164 (V): C 175.459 175.459 177.270 -1.811 RESID 164 (V): CA 62.852 62.852 64.714 -1.862 RESID 164 (V): CB 30.089 30.089 31.444 -1.355 RESID 164 (V): H 7.918 7.918 7.518 0.400 RESID 165 (L): N 117.136 117.136 121.524 -4.388 RESID 165 (L): HA 3.825 3.825 4.295 -0.470 RESID 165 (L): C 174.579 174.579 177.971 -3.392 RESID 165 (L): CA 55.683 55.683 56.992 -1.309 RESID 165 (L): CB 39.678 39.678 40.874 -1.196 RESID 165 (L): H 7.734 7.734 8.375 -0.641 RESID 166 (V): N 119.429 119.429 118.885 0.544 RESID 166 (V): HA 3.724 3.724 3.490 0.234 RESID 166 (V): C 176.817 176.817 177.188 -0.371 RESID 166 (V): CA 66.848 66.848 66.061 0.787 RESID 166 (V): CB 29.370 29.370 31.375 -2.005 RESID 166 (V): H 7.330 7.330 7.493 -0.163 RESID 167 (S): N 110.701 110.701 113.813 -3.112 RESID 167 (S): C 176.737 176.737 176.718 0.019 RESID 167 (S): CA 60.215 60.215 61.634 -1.419 RESID 167 (S): CB 61.654 61.654 63.048 -1.394 RESID 167 (S): H 8.124 8.124 7.532 0.592 RESID 168 (R): N 122.947 122.947 122.682 0.265 RESID 168 (R): HA 3.686 3.686 4.104 -0.418 RESID 168 (R): C 175.439 175.439 178.536 -3.097 RESID 168 (R): CA 57.898 57.898 59.211 -1.313 RESID 168 (R): CB 28.011 28.011 30.458 -2.447 RESID 168 (R): H 6.597 6.597 7.741 -1.144 RESID 169 (I): N 118.197 118.197 120.240 -2.043 RESID 169 (I): HA 4.057 4.057 2.613 1.444 RESID 169 (I): C 177.779 177.779 176.783 0.996 RESID 169 (I): CA 64.131 64.131 64.570 -0.439 RESID 169 (I): CB 36.961 36.961 37.931 -0.970 RESID 169 (I): H 7.931 7.931 8.363 -0.432 RESID 170 (A): N 119.181 119.181 121.104 -1.923 RESID 170 (A): HA 4.076 4.076 3.974 0.102 RESID 170 (A): C 179.195 179.195 179.277 -0.082 RESID 170 (A): CA 53.902 53.902 55.086 -1.184 RESID 170 (A): CB 16.824 16.824 17.976 -1.152 RESID 170 (A): H 7.644 7.644 7.856 -0.212 RESID 171 (A): N 120.392 120.392 121.738 -1.346 RESID 171 (A): HA 3.968 3.968 4.016 -0.049 RESID 171 (A): C 180.833 180.833 179.494 1.339 RESID 171 (A): CA 54.142 54.142 54.611 -0.469 RESID 171 (A): CB 16.504 16.504 18.114 -1.610 RESID 171 (A): H 7.251 7.251 7.876 -0.625 RESID 172 (W): N 121.353 121.353 118.147 3.206 RESID 172 (W): HA 4.466 4.466 4.465 0.001 RESID 172 (W): C 178.136 178.136 178.544 -0.408 RESID 172 (W): CA 57.019 57.019 58.987 -1.968 RESID 172 (W): CB 27.292 27.292 29.772 -2.480 RESID 172 (W): H 8.942 8.942 8.226 0.716 RESID 173 (M): N 117.231 117.231 120.656 -3.425 RESID 173 (M): HA 4.130 4.130 4.441 -0.311 RESID 173 (M): C 176.158 176.158 177.349 -1.191 RESID 173 (M): CA 60.238 60.238 58.083 2.155 RESID 173 (M): CB 28.833 28.833 32.742 -3.909 RESID 173 (M): H 8.850 8.850 8.674 0.176 RESID 174 (A): N 120.883 120.883 121.120 -0.237 RESID 174 (A): HA 4.057 4.057 4.175 -0.118 RESID 174 (A): C 178.875 178.875 179.563 -0.688 RESID 174 (A): CA 54.861 54.861 55.561 -0.700 RESID 174 (A): CB 16.687 16.687 17.996 -1.309 RESID 174 (A): H 8.179 8.179 8.648 -0.469 RESID 175 (T): N 116.606 116.606 114.134 2.472 RESID 175 (T): HA 4.057 4.057 4.055 0.002 RESID 175 (T): C 174.782 174.782 176.232 -1.450 RESID 175 (T): CA 66.209 66.209 66.239 -0.030 RESID 175 (T): CB 68.046 68.046 68.890 -0.844 RESID 175 (T): H 8.533 8.533 7.724 0.808 RESID 176 (Y): N 123.299 123.299 120.586 2.713 RESID 176 (Y): HA 4.130 4.130 4.368 -0.238 RESID 176 (Y): C 179.255 179.255 177.981 1.274 RESID 176 (Y): CA 62.373 62.373 60.735 1.638 RESID 176 (Y): CB 37.863 37.863 38.328 -0.465 RESID 176 (Y): H 8.839 8.839 7.715 1.124 RESID 177 (L): N 119.582 119.582 121.705 -2.123 RESID 177 (L): HA 3.723 3.723 3.728 -0.005 RESID 177 (L): C 177.979 177.979 177.973 0.006 RESID 177 (L): CA 58.457 58.457 59.170 -0.713 RESID 177 (L): CB 41.276 41.276 42.114 -0.838 RESID 177 (L): H 8.762 8.762 9.005 -0.243 RESID 178 (N): N 117.329 117.329 116.779 0.550 RESID 178 (N): HA 4.224 4.224 4.479 -0.255 RESID 178 (N): C 176.021 176.021 177.719 -1.698 RESID 178 (N): CA 55.843 55.843 56.355 -0.512 RESID 178 (N): CB 38.103 38.103 38.241 -0.138 RESID 178 (N): H 8.343 8.343 8.029 0.314 RESID 179 (D): N 115.272 115.272 119.444 -4.172 RESID 179 (D): HA 4.689 4.689 4.533 0.156 RESID 179 (D): C 177.557 177.557 177.812 -0.255 RESID 179 (D): CA 55.900 55.900 57.331 -1.431 RESID 179 (D): CB 39.279 39.279 40.988 -1.709 RESID 179 (D): H 8.440 8.440 7.965 0.475 RESID 180 (H): N 111.652 111.652 116.151 -4.499 RESID 180 (H): HA 4.319 4.319 4.729 -0.410 RESID 180 (H): C 175.479 175.479 177.506 -2.027 RESID 180 (H): CA 55.421 55.421 56.386 -0.965 RESID 180 (H): CB 29.609 29.609 32.013 -2.404 RESID 180 (H): H 8.095 8.095 7.588 0.507 RESID 181 (L): N 116.951 116.951 120.208 -3.257 RESID 181 (L): HA 4.346 4.346 4.443 -0.097 RESID 181 (L): C 176.160 176.160 178.496 -2.336 RESID 181 (L): CA 55.021 55.021 57.185 -2.164 RESID 181 (L): CB 41.756 41.756 41.336 0.420 RESID 181 (L): H 7.203 7.203 8.968 -1.765 RESID 182 (E): N 121.444 121.444 121.173 0.271 RESID 182 (E): HA 4.020 4.020 4.375 -0.355 RESID 182 (E): CA 61.014 61.014 62.248 -1.234 RESID 182 (E): CB 25.956 25.956 27.901 -1.945 RESID 182 (E): H 8.584 8.584 8.342 0.242 RESID 184 (W): N 117.788 117.788 118.855 -1.067 RESID 184 (W): C 179.217 179.217 178.990 0.227 RESID 184 (W): CA 65.672 65.672 59.709 5.963 RESID 184 (W): CB 29.073 29.073 29.399 -0.326 RESID 184 (W): H 7.065 7.065 7.287 -0.222 RESID 185 (I): N 121.986 121.986 117.533 4.453 RESID 185 (I): HA 3.909 3.909 3.412 0.497 RESID 185 (I): C 178.655 178.655 177.586 1.069 RESID 185 (I): CA 65.272 65.272 64.651 0.621 RESID 185 (I): CB 35.945 35.945 37.492 -1.547 RESID 185 (I): H 8.397 8.397 8.149 0.248 RESID 186 (Q): N 116.438 116.438 118.889 -2.451 RESID 186 (Q): HA 3.834 3.834 3.137 0.697 RESID 186 (Q): C 179.035 179.035 178.437 0.598 RESID 186 (Q): CA 57.818 57.818 58.373 -0.555 RESID 186 (Q): CB 26.813 26.813 28.019 -1.206 RESID 186 (Q): H 8.363 8.363 7.542 0.821 RESID 187 (E): N 118.723 118.723 118.272 0.451 RESID 187 (E): HA 3.914 3.914 4.054 -0.140 RESID 187 (E): C 176.458 176.458 177.249 -0.791 RESID 187 (E): CA 57.019 57.019 58.157 -1.138 RESID 187 (E): CB 28.411 28.411 29.329 -0.918 RESID 187 (E): H 7.507 7.507 7.793 -0.286 RESID 188 (N): N 116.679 116.679 114.685 1.994 RESID 188 (N): HA 4.292 4.292 4.582 -0.290 RESID 188 (N): C 173.620 173.620 175.290 -1.670 RESID 188 (N): CA 52.863 52.863 54.264 -1.401 RESID 188 (N): CB 36.721 36.721 38.668 -1.947 RESID 188 (N): H 7.090 7.090 7.515 -0.425 RESID 189 (G): N 104.897 104.897 102.932 1.965 RESID 189 (G): C 175.658 175.658 173.304 2.354 RESID 189 (G): CA 44.792 44.792 44.932 -0.140 RESID 189 (G): H 7.339 7.339 7.424 -0.085 RESID 190 (G): N 108.267 108.267 105.944 2.323 RESID 190 (G): C 173.021 173.021 174.892 -1.871 RESID 190 (G): CA 43.354 43.354 44.421 -1.067 RESID 190 (G): H 8.454 8.454 7.286 1.168 RESID 191 (W): N 118.009 118.009 124.049 -6.040 RESID 191 (W): HA 4.319 4.319 4.383 -0.064 RESID 191 (W): C 178.136 178.136 177.302 0.834 RESID 191 (W): CA 59.416 59.416 62.250 -2.834 RESID 191 (W): CB 28.650 28.650 29.640 -0.990 RESID 191 (W): H 8.684 8.684 8.971 -0.287 RESID 192 (D): N 117.348 117.348 117.010 0.338 RESID 192 (D): HA 4.243 4.243 4.516 -0.273 RESID 192 (D): C 179.058 179.058 178.045 1.013 RESID 192 (D): CA 56.859 56.859 58.297 -1.438 RESID 192 (D): CB 39.279 39.279 40.540 -1.261 RESID 192 (D): H 8.843 8.843 8.868 -0.025 RESID 193 (T): N 116.159 116.159 115.851 0.308 RESID 193 (T): HA 4.373 4.373 4.191 0.182 RESID 193 (T): C 174.979 174.979 176.076 -1.097 RESID 193 (T): CA 65.649 65.649 66.443 -0.794 RESID 193 (T): CB 67.327 67.327 69.033 -1.706 RESID 193 (T): H 7.442 7.442 8.029 -0.587 RESID 194 (F): N 121.832 121.832 122.211 -0.379 RESID 194 (F): HA 4.280 4.280 4.291 -0.011 RESID 194 (F): C 176.418 176.418 176.240 0.178 RESID 194 (F): CA 61.014 61.014 60.535 0.479 RESID 194 (F): CB 36.881 36.881 39.358 -2.477 RESID 194 (F): H 6.528 6.528 8.335 -1.807 RESID 195 (V): N 117.028 117.028 119.089 -2.061 RESID 195 (V): HA 3.724 3.724 3.516 0.208 RESID 195 (V): C 178.078 178.078 177.938 0.140 RESID 195 (V): CA 65.752 65.752 65.480 0.272 RESID 195 (V): CB 30.488 30.488 31.401 -0.913 RESID 195 (V): H 7.765 7.765 8.029 -0.264 RESID 196 (E): N 120.188 120.188 116.658 3.530 RESID 196 (E): HA 3.968 3.968 4.381 -0.413 RESID 196 (E): C 177.976 177.976 177.057 0.919 RESID 196 (E): CA 58.320 58.320 57.022 1.298 RESID 196 (E): CB 28.673 28.673 30.343 -1.670 RESID 196 (E): H 7.489 7.489 8.201 -0.712 RESID 197 (L): N 117.167 117.167 116.844 0.323 RESID 197 (L): HA 3.833 3.833 3.973 -0.140 RESID 197 (L): C 178.376 178.376 177.143 1.233 RESID 197 (L): CA 55.900 55.900 55.680 0.220 RESID 197 (L): CB 42.395 42.395 40.739 1.655 RESID 197 (L): H 7.585 7.585 7.358 0.227 RESID 198 (Y): N 115.527 115.527 118.989 -3.462 RESID 198 (Y): HA 4.184 4.184 4.335 -0.151 RESID 198 (Y): C 176.577 176.577 176.529 0.048 RESID 198 (Y): CA 58.377 58.377 60.025 -1.648 RESID 198 (Y): CB 37.521 37.521 38.742 -1.221 RESID 198 (Y): H 8.076 8.076 8.333 -0.257 RESID 199 (G): N 108.390 108.390 104.579 3.811 RESID 199 (G): C 173.640 173.640 174.096 -0.456 RESID 199 (G): CA 44.553 44.553 45.412 -0.859 RESID 199 (G): H 8.051 8.051 7.847 0.204 RESID 200 (N): N 118.395 118.395 117.490 0.905 RESID 200 (N): HA 4.484 4.484 4.454 0.030 RESID 200 (N): C 175.081 175.081 173.976 1.105 RESID 200 (N): CA 52.784 52.784 54.419 -1.635 RESID 200 (N): CB 37.441 37.441 37.055 0.386 RESID 200 (N): H 8.334 8.334 8.081 0.253 RESID 201 (N): N 118.832 118.832 116.391 2.441 RESID 201 (N): HA 4.540 4.540 4.946 -0.406 RESID 201 (N): C 175.239 175.239 174.275 0.964 RESID 201 (N): CA 55.660 55.660 53.364 2.296 RESID 201 (N): CB 37.441 37.441 39.210 -1.769 RESID 201 (N): H 8.368 8.368 8.156 0.212 RESID 202 (A): N 123.342 123.342 123.583 -0.241 RESID 202 (A): HA 4.243 4.243 4.260 -0.017 RESID 202 (A): C 178.056 178.056 176.590 1.466 RESID 202 (A): CA 52.384 52.384 54.259 -1.875 RESID 202 (A): CB 17.543 17.543 19.535 -1.992 RESID 202 (A): H 8.096 8.096 8.336 -0.240 RESID 203 (A): N 121.662 121.662 116.919 4.743 RESID 203 (A): HA 4.076 4.076 4.281 -0.205 RESID 203 (A): C 178.056 178.056 177.698 0.358 RESID 203 (A): CA 52.224 52.224 53.184 -0.960 RESID 203 (A): CB 17.303 17.303 18.666 -1.363 RESID 203 (A): H 8.056 8.056 8.449 -0.393 RESID 204 (A): N 122.194 122.194 122.620 -0.426 RESID 204 (A): HA 3.968 3.968 3.993 -0.025 RESID 204 (A): C 178.516 178.516 177.375 1.141 RESID 204 (A): CA 52.384 52.384 54.426 -2.042 RESID 204 (A): CB 17.303 17.303 18.486 -1.183 RESID 204 (A): H 7.958 7.958 8.590 -0.632 RESID 205 (E): N 118.602 118.602 112.529 6.073 RESID 205 (E): HA 3.995 3.995 4.437 -0.442 RESID 205 (E): C 177.137 177.137 175.816 1.321 RESID 205 (E): CA 56.699 56.699 56.240 0.459 RESID 205 (E): CB 28.411 28.411 29.500 -1.089 RESID 205 (E): H 8.206 8.206 8.274 -0.068 RESID 206 (S): N 115.357 115.357 115.665 -0.308 RESID 206 (S): HA 4.184 4.184 4.511 -0.327 RESID 206 (S): C 174.719 174.719 174.497 0.222 RESID 206 (S): CA 58.377 58.377 59.921 -1.544 RESID 206 (S): CB 62.373 62.373 64.618 -2.245 RESID 206 (S): H 8.052 8.052 7.975 0.077 RESID 207 (R): N 121.838 121.838 120.492 1.346 RESID 207 (R): HA 4.157 4.157 4.513 -0.356 RESID 207 (R): C 175.978 175.978 175.571 0.407 RESID 207 (R): CA 55.740 55.740 56.255 -0.515 RESID 207 (R): CB 28.571 28.571 31.034 -2.463 RESID 207 (R): H 8.007 8.007 8.083 -0.076 RESID 208 (K): N 121.204 121.204 119.768 1.436 RESID 208 (K): HA 4.211 4.211 4.443 -0.232 RESID 208 (K): C 177.157 177.157 175.745 1.412 RESID 208 (K): CA 56.220 56.220 55.919 0.301 RESID 208 (K): CB 31.128 31.128 32.863 -1.735 RESID 208 (K): H 8.178 8.178 7.757 0.421 RESID 209 (G): N 109.526 109.526 107.765 1.761 RESID 209 (G): C 173.900 173.900 174.286 -0.386 RESID 209 (G): CA 44.553 44.553 44.971 -0.418 RESID 209 (G): H 8.347 8.347 8.079 0.268 RESID 210 (Q): N 119.207 119.207 121.163 -1.956 RESID 210 (Q): HA 4.157 4.157 4.097 0.060 RESID 210 (Q): C 176.877 176.877 175.747 1.130 RESID 210 (Q): CA 55.101 55.101 56.098 -0.997 RESID 210 (Q): CB 28.011 28.011 28.755 -0.744 RESID 210 (Q): H 8.060 8.060 8.343 -0.283 RESID 211 (E): N 121.114 121.114 118.948 2.166 RESID 211 (E): HA 4.187 4.187 3.903 0.284 RESID 211 (E): C 175.741 175.741 175.857 -0.116 RESID 211 (E): CA 56.300 56.300 57.173 -0.873 RESID 211 (E): CB 28.913 28.913 29.501 -0.588 RESID 211 (E): H 8.519 8.519 8.669 -0.150 N HA C CA CB H RESID 4 (M): 0.829 -0.139 0.601 -0.735 -3.814 0.297 RESID 5 (S): 2.127 -0.299 0.927 0.414 -0.895 0.360 RESID 6 (Q): 5.310 0.388 0.501 -0.864 1.762 0.070 RESID 7 (S): 1.760 0.194 -1.047 -4.785 -1.101 0.150 RESID 8 (N): -0.251 -0.188 0.005 -0.748 -1.728 -0.155 RESID 9 (R): -1.160 -0.208 -1.860 -0.706 1.116 -0.481 RESID 10 (E): -2.899 -0.265 0.662 -0.705 -0.552 -0.292 RESID 11 (L): -0.501 0.234 -0.532 -0.864 -1.853 0.021 RESID 12 (V): -1.037 0.517 -0.712 1.489 -1.254 0.147 RESID 13 (V): -4.612 0.181 0.912 -0.977 -3.028 0.091 RESID 14 (D): -1.049 -0.549 -1.335 0.058 1.872 -0.875 RESID 15 (F): -0.420 -0.194 0.259 0.888 -0.713 0.816 RESID 16 (L): -5.224 -0.120 -3.129 -1.032 -1.770 1.003 RESID 17 (S): -1.606 -0.341 0.045 -0.241 -2.428 -0.261 RESID 18 (Y): 1.291 0.053 0.779 -1.589 -1.939 -0.565 RESID 19 (K): 1.643 0.033 1.023 -1.549 -3.462 0.728 RESID 20 (L): -2.483 -0.022 0.427 0.416 -1.970 -0.031 RESID 21 (S): 2.775 0.028 1.189 -1.355 -0.924 0.029 RESID 22 (Q): 2.841 -0.409 0.253 -0.125 -1.743 0.119 RESID 23 (K): -0.265 -0.400 -1.042 -2.567 -3.003 -0.778 RESID 24 (G): -0.841 ----- -0.097 -1.370 ----- -0.373 RESID 25 (Y): 3.539 0.336 -0.557 0.246 3.882 -0.031 RESID 26 (S): 3.203 -0.319 -2.021 -1.778 -0.234 0.511 RESID 27 (W): 2.210 -0.363 -0.760 -2.397 -0.482 0.326 RESID 28 (S): 1.220 0.032 1.819 -1.050 -0.696 -0.083 RESID 29 (Q): -1.060 0.123 2.076 -2.221 -1.627 -0.324 RESID 30 (F): -2.822 0.019 -1.051 -2.098 -2.912 -0.989 RESID 31 (S): -0.173 -0.151 0.043 -1.759 0.654 -0.842 RESID 32 (D): 4.883 -0.277 -0.896 -1.098 -1.594 0.002 RESID 33 (V): 0.368 0.246 -0.309 -2.610 0.178 0.122 RESID 34 (E): 4.642 -0.169 0.480 -1.830 0.693 -0.185 RESID 35 (E): 3.096 -0.118 0.809 0.035 -1.413 0.290 RESID 36 (N): -2.976 -0.233 -0.517 -0.167 -1.129 -0.413 RESID 37 (R): 4.197 -0.196 -0.028 -0.423 -1.079 0.524 RESID 38 (T): 1.070 0.052 -1.251 -1.952 -0.555 0.190 RESID 39 (E): 2.681 -0.185 0.649 -0.808 -1.169 0.293 RESID 40 (A): 1.600 -0.452 ----- -0.749 -1.676 -0.130 RESID 42 (E): 3.837 -0.086 1.051 -0.238 -0.494 0.041 RESID 43 (G): 1.567 ----- 0.403 -0.989 ----- -0.183 RESID 44 (T): 3.051 -0.170 0.074 -1.121 -0.026 0.214 RESID 45 (E): 1.454 -0.266 1.468 -0.380 -1.527 0.484 RESID 46 (S): -1.908 -0.512 0.732 -0.016 -1.011 -0.412 RESID 47 (E): -0.107 ----- 0.445 -1.447 -2.955 0.497 RESID 48 (M): 2.702 -0.487 0.724 -0.639 -3.922 -0.368 RESID 49 (E): 2.503 -0.456 0.186 -0.582 -1.376 0.125 RESID 50 (T): 2.400 -0.380 ----- 0.056 0.221 0.200 RESID 52 (S): 6.192 0.139 1.100 -1.557 0.319 -0.386 RESID 53 (A): 4.848 -0.343 1.141 -0.763 -2.045 0.204 RESID 54 (I): 1.323 -0.222 -0.027 -0.230 -2.126 0.292 RESID 55 (N): 1.974 -0.114 -0.370 -1.419 -0.941 0.129 RESID 56 (G): -0.321 ----- -1.081 -0.905 ----- -0.333 RESID 57 (N): 2.861 0.045 ----- -3.030 -0.133 0.039 RESID 59 (S): 2.437 -0.138 0.661 -0.427 -0.101 -0.058 RESID 60 (W): -0.181 -0.611 1.396 0.374 -1.031 -0.504 RESID 61 (H): 6.424 -0.270 2.000 -1.397 -0.139 -0.351 RESID 62 (L): 8.947 -0.354 0.936 -0.796 -1.599 0.151 RESID 63 (A): -0.579 -0.467 3.150 -0.822 -1.198 -0.050 RESID 64 (D): -3.653 -0.604 0.026 -1.319 -1.385 -0.229 RESID 65 (S): -0.600 -0.309 ----- -1.176 -1.218 -0.207 RESID 67 (A): 2.240 0.054 0.811 -1.147 -1.088 -0.236 RESID 68 (V): -0.550 -0.476 ----- -0.860 0.723 -0.092 RESID 69 (N): -0.520 -0.557 -0.426 -1.623 -1.424 -0.397 RESID 70 (G): 1.941 ----- 4.164 -0.735 ----- 0.421 RESID 71 (A): -4.788 -0.173 -1.431 -0.293 -0.327 -0.175 RESID 72 (T): -7.143 -0.142 0.156 -0.861 0.019 -0.039 RESID 73 (G): -4.538 ----- 2.524 -1.296 ----- -0.531 RESID 74 (H): -0.233 -0.776 1.957 1.901 -3.835 -0.701 RESID 75 (S): 2.743 -0.513 -0.005 1.954 -2.318 0.097 RESID 76 (S): 0.146 -0.097 1.055 1.331 -1.976 0.050 RESID 77 (S): -0.250 -0.195 0.895 0.598 -0.684 0.144 RESID 78 (L): 1.045 -0.183 0.737 -1.096 -1.517 0.420 RESID 79 (D): -4.309 -0.664 0.638 -0.772 -3.397 -0.545 RESID 80 (A): -0.355 -0.297 -2.413 -1.280 -1.179 -0.453 RESID 81 (R): 1.519 -0.729 -0.369 4.561 1.930 -0.241 RESID 82 (E): 0.149 0.047 -0.101 -2.326 -0.914 -0.125 RESID 83 (V): 4.448 0.224 1.430 -1.982 -1.649 0.567 RESID 84 (I): -0.295 -0.610 ----- -0.400 -2.478 0.199 RESID 86 (M): 7.483 0.221 -0.138 -1.318 -2.491 -0.483 RESID 87 (A): 5.538 -0.157 ----- -2.728 -1.807 0.524 RESID 88 (A): -0.349 0.090 3.108 -1.139 0.428 0.032 RESID 89 (V): 2.303 0.353 -0.424 -3.836 -0.808 0.038 RESID 90 (K): 7.162 -0.149 -0.986 -0.152 -1.921 0.067 RESID 91 (Q): -0.783 -0.199 -3.104 0.831 -3.121 0.467 RESID 92 (A): -4.999 -0.209 0.322 -0.926 -1.769 -0.642 RESID 93 (L): 0.772 -0.060 0.599 0.714 -1.346 0.929 RESID 94 (R): -1.216 -0.015 0.060 -0.385 -1.736 -0.245 RESID 95 (E): -2.483 -0.220 1.034 -0.968 -1.442 -0.237 RESID 96 (A): 1.344 -0.334 2.413 -0.239 -1.076 0.857 RESID 97 (G): 2.605 ----- -0.896 -0.227 ----- 0.770 RESID 98 (D): -0.724 -0.373 0.352 -0.203 -2.681 -0.563 RESID 99 (E): 0.649 0.050 -0.551 -4.453 -1.236 -0.026 RESID 100 (F): 3.251 -0.627 1.519 -2.785 -7.979 0.729 RESID 101 (E): -4.094 -0.372 -1.173 -2.115 -1.751 -0.748 RESID 102 (L): -3.112 -0.351 ----- 0.003 -1.976 -0.688 RESID 103 (R): -5.072 0.413 0.047 -0.114 1.395 -0.480 RESID 104 (Y): 3.988 ----- -0.395 -2.226 -3.678 0.368 RESID 105 (R): 1.484 -0.163 -1.061 -1.832 -0.454 -1.197 RESID 106 (R): 0.007 -0.557 1.729 -2.829 -5.102 0.212 RESID 107 (A): -1.476 -0.059 -1.728 2.237 -0.095 0.213 RESID 108 (F): 2.956 -0.228 -0.757 -2.902 0.323 -0.005 RESID 109 (S): -3.099 -0.266 2.904 -2.730 ----- 0.038 RESID 110 (D): -0.046 -0.114 0.876 0.894 -3.224 -0.085 RESID 111 (L): 1.334 -0.006 -0.575 -0.114 -0.952 -0.346 RESID 112 (T): -3.011 0.310 0.438 -1.802 -0.654 0.719 RESID 113 (S): -0.838 -0.032 -0.784 -0.801 -0.783 -0.186 RESID 114 (Q): -1.072 -0.313 -1.158 -1.240 -1.353 0.156 RESID 115 (L): -1.496 -0.303 -0.307 -0.527 -0.678 -0.357 RESID 116 (H): 1.994 0.082 0.296 1.234 -0.253 0.020 RESID 117 (I): 3.213 0.250 1.004 -2.292 -1.180 0.446 RESID 118 (T): -5.490 -0.504 ----- -0.117 -6.355 0.506 RESID 120 (G): 2.295 ----- 3.628 -0.243 ----- 0.455 RESID 121 (T): -0.960 -0.014 2.981 -5.362 -4.872 -0.504 RESID 122 (A): 2.761 0.256 0.429 -0.171 2.606 -0.049 RESID 123 (Y): 0.813 1.122 -0.458 -0.892 -1.504 0.242 RESID 124 (Q): -2.063 -0.047 -0.034 0.129 -1.105 0.253 RESID 125 (S): -2.905 0.032 3.221 -0.623 -1.171 -0.267 RESID 126 (F): -6.401 0.240 -2.846 0.710 -0.641 -1.961 RESID 127 (E): 0.169 0.594 -1.600 -1.032 0.068 0.516 RESID 128 (Q): -4.332 -0.209 -0.290 -0.783 -1.813 -0.139 RESID 129 (V): -1.100 -0.060 -0.418 -1.128 -0.584 -0.695 RESID 130 (V): 0.311 -0.059 -0.290 -7.111 -1.150 0.293 RESID 131 (N): -0.864 -0.183 2.101 -2.111 -2.416 0.202 RESID 132 (E): 0.495 -0.346 -0.410 -0.794 -2.772 -0.524 RESID 133 (L): 1.007 -0.277 -0.404 -0.109 -2.352 -0.366 RESID 134 (F): -5.326 -0.717 0.383 0.329 -1.242 -1.136 RESID 135 (R): 4.273 -0.272 0.192 0.356 -2.144 -0.326 RESID 136 (D): 2.096 0.066 -0.510 -0.080 -2.559 0.612 RESID 137 (G): 1.094 ----- 0.062 -1.337 ----- -0.048 RESID 138 (V): -1.278 0.198 1.167 0.021 -0.730 0.422 RESID 139 (N): -7.714 -0.857 -1.050 -1.445 -1.244 -1.774 RESID 140 (W): -2.618 -0.156 -0.458 0.613 0.885 -0.445 RESID 141 (G): 0.100 ----- 1.315 0.176 ----- -0.059 RESID 142 (R): -1.445 -0.145 -0.517 0.289 -0.412 0.586 RESID 143 (I): 0.427 0.237 0.881 1.205 -2.728 -0.835 RESID 144 (V): 1.757 0.258 0.697 1.418 -1.713 0.744 RESID 145 (A): -0.074 -0.281 -1.047 -0.037 -1.249 0.216 RESID 146 (F): -1.127 0.527 0.639 -1.626 -1.050 0.138 RESID 147 (F): 4.098 -0.381 -0.386 -0.273 2.121 0.399 RESID 148 (S): -1.772 -0.446 0.756 0.929 -1.022 0.952 RESID 149 (F): 2.668 -0.504 -1.837 -1.772 -1.295 1.046 RESID 150 (G): -0.541 ----- 0.515 0.520 ----- -0.336 RESID 151 (G): -0.952 ----- -0.949 1.345 ----- 0.204 RESID 152 (A): 1.081 -0.332 -0.876 -0.012 -1.738 -0.053 RESID 153 (L): -1.444 -0.266 2.183 -2.792 -1.235 0.383 RESID 154 (C): 2.210 -0.201 ----- 2.690 -0.637 0.202 RESID 155 (V): -1.285 0.093 -1.166 -0.417 -0.127 0.401 RESID 156 (E): -0.514 -0.352 -0.751 -0.970 -2.445 0.297 RESID 157 (S): -2.350 ----- -1.869 0.777 -2.357 -0.802 RESID 158 (V): 2.654 -0.395 1.371 0.727 -1.188 -1.012 RESID 159 (D): 2.650 -0.466 0.705 0.404 -1.046 0.454 RESID 160 (K): -0.984 -0.259 -1.170 -1.670 -3.081 0.175 RESID 161 (E): -3.158 -0.750 0.330 -0.202 -8.039 0.254 RESID 162 (M): 1.509 -0.624 1.198 -3.026 -4.515 0.697 RESID 163 (Q): -2.127 -0.159 -0.437 -0.525 -2.413 -0.286 RESID 164 (V): 1.369 -0.244 -1.811 -1.862 -1.355 0.400 RESID 165 (L): -4.388 -0.470 -3.392 -1.309 -1.196 -0.641 RESID 166 (V): 0.544 0.234 -0.371 0.787 -2.005 -0.163 RESID 167 (S): -3.112 ----- 0.019 -1.419 -1.394 0.592 RESID 168 (R): 0.265 -0.418 -3.097 -1.313 -2.447 -1.144 RESID 169 (I): -2.043 1.444 0.996 -0.439 -0.970 -0.432 RESID 170 (A): -1.923 0.102 -0.082 -1.184 -1.152 -0.212 RESID 171 (A): -1.346 -0.049 1.339 -0.469 -1.610 -0.625 RESID 172 (W): 3.206 0.001 -0.408 -1.968 -2.480 0.716 RESID 173 (M): -3.425 -0.311 -1.191 2.155 -3.909 0.176 RESID 174 (A): -0.237 -0.118 -0.688 -0.700 -1.309 -0.469 RESID 175 (T): 2.472 0.002 -1.450 -0.030 -0.844 0.808 RESID 176 (Y): 2.713 -0.238 1.274 1.638 -0.465 1.124 RESID 177 (L): -2.123 -0.005 0.006 -0.713 -0.838 -0.243 RESID 178 (N): 0.550 -0.255 -1.698 -0.512 -0.138 0.314 RESID 179 (D): -4.172 0.156 -0.255 -1.431 -1.709 0.475 RESID 180 (H): -4.499 -0.410 -2.027 -0.965 -2.404 0.507 RESID 181 (L): -3.257 -0.097 -2.336 -2.164 0.420 -1.765 RESID 182 (E): 0.271 -0.355 ----- -1.234 -1.945 0.242 RESID 184 (W): -1.067 ----- 0.227 5.963 -0.326 -0.222 RESID 185 (I): 4.453 0.497 1.069 0.621 -1.547 0.248 RESID 186 (Q): -2.451 0.697 0.598 -0.555 -1.206 0.821 RESID 187 (E): 0.451 -0.140 -0.791 -1.138 -0.918 -0.286 RESID 188 (N): 1.994 -0.290 -1.670 -1.401 -1.947 -0.425 RESID 189 (G): 1.965 ----- 2.354 -0.140 ----- -0.085 RESID 190 (G): 2.323 ----- -1.871 -1.067 ----- 1.168 RESID 191 (W): -6.040 -0.064 0.834 -2.834 -0.990 -0.287 RESID 192 (D): 0.338 -0.273 1.013 -1.438 -1.261 -0.025 RESID 193 (T): 0.308 0.182 -1.097 -0.794 -1.706 -0.587 RESID 194 (F): -0.379 -0.011 0.178 0.479 -2.477 -1.807 RESID 195 (V): -2.061 0.208 0.140 0.272 -0.913 -0.264 RESID 196 (E): 3.530 -0.413 0.919 1.298 -1.670 -0.712 RESID 197 (L): 0.323 -0.140 1.233 0.220 1.655 0.227 RESID 198 (Y): -3.462 -0.151 0.048 -1.648 -1.221 -0.257 RESID 199 (G): 3.811 ----- -0.456 -0.859 ----- 0.204 RESID 200 (N): 0.905 0.030 1.105 -1.635 0.386 0.253 RESID 201 (N): 2.441 -0.406 0.964 2.296 -1.769 0.212 RESID 202 (A): -0.241 -0.017 1.466 -1.875 -1.992 -0.240 RESID 203 (A): 4.743 -0.205 0.358 -0.960 -1.363 -0.393 RESID 204 (A): -0.426 -0.025 1.141 -2.042 -1.183 -0.632 RESID 205 (E): 6.073 -0.442 1.321 0.459 -1.089 -0.068 RESID 206 (S): -0.308 -0.327 0.222 -1.544 -2.245 0.077 RESID 207 (R): 1.346 -0.356 0.407 -0.515 -2.463 -0.076 RESID 208 (K): 1.436 -0.232 1.412 0.301 -1.735 0.421 RESID 209 (G): 1.761 ----- -0.386 -0.418 ----- 0.268 RESID 210 (Q): -1.956 0.060 1.130 -0.997 -0.744 -0.283 RESID 211 (E): 2.166 0.284 -0.116 -0.873 -0.588 -0.150 DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 202 Average Difference: -0.235 +/- 2.860 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 211 Average Difference: 0.107 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.291 ppm Count: 190 Average Difference: -0.127 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 202 Average Difference: 0.702 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 2.094 ppm Count: 186 Average Difference: 1.324 +/- 1.627 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 202 Average Difference: 0.037 +/- 0.526 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 120.242 -2.953 RESID 2 (H): CA 56.562 56.562 55.831 0.731 RESID 2 (H): CB 38.023 38.023 30.547 7.476 RESID 2 (H): H 7.364 7.364 8.115 -0.751 RESID 4 (M): N 119.272 119.272 123.604 -4.332 RESID 4 (M): HA 4.120 4.120 4.649 -0.529 RESID 4 (M): C 176.438 176.438 174.809 1.629 RESID 4 (M): CA 55.341 55.341 57.400 -2.059 RESID 4 (M): CB 29.313 29.313 34.132 -4.819 RESID 4 (M): H 8.114 8.114 8.701 -0.587 RESID 5 (S): N 116.171 116.171 113.007 3.164 RESID 5 (S): HA 4.169 4.169 4.647 -0.478 RESID 5 (S): C 174.320 174.320 176.271 -1.951 RESID 5 (S): CA 57.898 57.898 58.769 -0.871 RESID 5 (S): CB 62.533 62.533 65.128 -2.595 RESID 5 (S): H 8.224 8.224 8.437 -0.213 RESID 6 (Q): N 122.317 122.317 120.740 1.577 RESID 6 (Q): HA 4.224 4.224 4.245 -0.021 RESID 6 (Q): C 176.418 176.418 177.542 -1.124 RESID 6 (Q): CA 55.900 55.900 58.251 -2.351 RESID 6 (Q): CB 28.810 28.810 28.172 0.638 RESID 6 (Q): H 8.333 8.333 8.731 -0.398 RESID 7 (S): N 116.584 116.584 116.274 0.310 RESID 7 (S): HA 4.292 4.292 4.046 0.246 RESID 7 (S): C 175.441 175.441 175.990 -0.549 RESID 7 (S): CA 57.681 57.681 61.697 -4.016 RESID 7 (S): CB 61.916 61.916 62.701 -0.785 RESID 7 (S): H 8.221 8.221 8.478 -0.257 RESID 8 (N): N 119.382 119.382 119.595 -0.213 RESID 8 (N): HA 4.508 4.508 4.583 -0.075 RESID 8 (N): C 177.259 177.259 177.603 -0.344 RESID 8 (N): CA 55.284 55.284 56.314 -1.030 RESID 8 (N): CB 36.664 36.664 37.999 -1.335 RESID 8 (N): H 8.388 8.388 8.631 -0.243 RESID 9 (R): N 119.216 119.216 119.661 -0.445 RESID 9 (R): HA 3.865 3.865 4.001 -0.136 RESID 9 (R): C 176.817 176.817 178.400 -1.583 RESID 9 (R): CA 58.879 58.879 59.759 -0.880 RESID 9 (R): CB 31.310 31.310 30.049 1.261 RESID 9 (R): H 7.814 7.814 7.739 0.075 RESID 10 (E): N 117.009 117.009 120.437 -3.428 RESID 10 (E): HA 3.833 3.833 4.032 -0.199 RESID 10 (E): C 179.475 179.475 178.250 1.225 RESID 10 (E): CA 58.800 58.800 59.032 -0.232 RESID 10 (E): CB 28.993 28.993 29.501 -0.508 RESID 10 (E): H 7.959 7.959 7.806 0.153 RESID 11 (L): N 119.956 119.956 121.566 -1.610 RESID 11 (L): HA 4.132 4.132 3.833 0.299 RESID 11 (L): C 178.096 178.096 178.695 -0.599 RESID 11 (L): CA 57.201 57.201 58.036 -0.835 RESID 11 (L): CB 39.918 39.918 41.875 -1.957 RESID 11 (L): H 7.806 7.806 8.285 -0.479 RESID 12 (V): N 117.702 117.702 118.608 -0.906 RESID 12 (V): HA 3.667 3.667 3.475 0.192 RESID 12 (V): C 176.997 176.997 177.803 -0.806 RESID 12 (V): CA 67.088 67.088 66.134 0.954 RESID 12 (V): CB 30.968 30.968 32.058 -1.090 RESID 12 (V): H 7.690 7.690 7.666 0.024 RESID 13 (V): N 116.390 116.390 120.341 -3.951 RESID 13 (V): HA 3.779 3.779 3.514 0.265 RESID 13 (V): C 178.416 178.416 177.320 1.096 RESID 13 (V): CA 65.912 65.912 67.007 -1.095 RESID 13 (V): CB 28.593 28.593 31.694 -3.101 RESID 13 (V): H 8.238 8.238 7.997 0.241 RESID 14 (D): N 120.318 120.318 120.433 -0.115 RESID 14 (D): HA 3.872 3.872 4.534 -0.662 RESID 14 (D): C 177.040 177.040 178.254 -1.214 RESID 14 (D): CA 57.978 57.978 56.355 1.623 RESID 14 (D): CB 42.258 42.258 40.846 1.412 RESID 14 (D): H 7.954 7.954 8.677 -0.723 RESID 15 (F): N 119.817 119.817 118.953 0.864 RESID 15 (F): HA 4.150 4.150 4.177 -0.027 RESID 15 (F): C 177.876 177.876 178.060 -0.184 RESID 15 (F): CA 62.475 62.475 61.295 1.180 RESID 15 (F): CB 38.582 38.582 38.661 -0.079 RESID 15 (F): H 8.293 8.293 7.819 0.474 RESID 16 (L): N 116.294 116.294 119.897 -3.603 RESID 16 (L): HA 3.816 3.816 3.944 -0.128 RESID 16 (L): C 175.618 175.618 178.848 -3.230 RESID 16 (L): CA 57.578 57.578 58.030 -0.452 RESID 16 (L): CB 40.340 40.340 41.850 -1.510 RESID 16 (L): H 8.736 8.736 7.320 1.416 RESID 17 (S): N 113.580 113.580 114.740 -1.160 RESID 17 (S): HA 3.771 3.771 3.271 0.500 RESID 17 (S): C 176.980 176.980 176.861 0.119 RESID 17 (S): CA 61.654 61.654 60.939 0.715 RESID 17 (S): CB 60.854 60.854 62.457 -1.603 RESID 17 (S): H 8.352 8.352 7.568 0.784 RESID 18 (Y): N 124.508 124.508 123.947 0.561 RESID 18 (Y): HA 4.184 4.184 4.333 -0.149 RESID 18 (Y): C 177.996 177.996 177.880 0.116 RESID 18 (Y): CA 59.279 59.279 61.917 -2.638 RESID 18 (Y): CB 36.345 36.345 38.666 -2.321 RESID 18 (Y): H 8.192 8.192 8.749 -0.557 RESID 19 (K): N 119.766 119.766 119.188 0.578 RESID 19 (K): HA 3.742 3.742 3.968 -0.226 RESID 19 (K): C 179.974 179.974 178.971 1.003 RESID 19 (K): CA 56.083 56.083 59.377 -3.294 RESID 19 (K): CB 28.650 28.650 32.557 -3.907 RESID 19 (K): H 8.224 8.224 7.846 0.378 RESID 20 (L): N 118.032 118.032 120.251 -2.219 RESID 20 (L): HA 3.968 3.968 4.045 -0.077 RESID 20 (L): C 179.654 179.654 178.769 0.885 RESID 20 (L): CA 57.978 57.978 58.278 -0.300 RESID 20 (L): CB 39.438 39.438 41.520 -2.082 RESID 20 (L): H 8.538 8.538 8.568 -0.029 RESID 21 (S): N 117.253 117.253 114.495 2.758 RESID 21 (S): HA 4.292 4.292 4.606 -0.314 RESID 21 (S): C 178.356 178.356 176.584 1.772 RESID 21 (S): CA 60.375 60.375 61.234 -0.859 RESID 21 (S): CB 61.836 61.836 62.993 -1.157 RESID 21 (S): H 8.265 8.265 8.326 -0.061 RESID 22 (Q): N 122.555 122.555 119.430 3.125 RESID 22 (Q): HA 3.806 3.806 4.248 -0.442 RESID 22 (Q): C 176.997 176.997 176.977 0.020 RESID 22 (Q): CA 57.578 57.578 57.297 0.281 RESID 22 (Q): CB 27.132 27.132 28.942 -1.810 RESID 22 (Q): H 7.614 7.614 7.597 0.017 RESID 23 (K): N 116.070 116.070 117.440 -1.370 RESID 23 (K): HA 4.238 4.238 4.497 -0.259 RESID 23 (K): C 175.419 175.419 177.069 -1.650 RESID 23 (K): CA 52.943 52.943 56.393 -3.450 RESID 23 (K): CB 31.048 31.048 34.363 -3.315 RESID 23 (K): H 7.149 7.149 7.840 -0.691 RESID 24 (G): N 105.373 105.373 105.299 0.074 RESID 24 (G): C 173.680 173.680 174.465 -0.785 RESID 24 (G): CA 44.313 44.313 44.959 -0.646 RESID 24 (G): H 7.510 7.510 8.325 -0.815 RESID 25 (Y): N 119.630 119.630 119.659 -0.029 RESID 25 (Y): HA 4.447 4.447 4.119 0.328 RESID 25 (Y): C 174.779 174.779 174.572 0.207 RESID 25 (Y): CA 57.761 57.761 58.904 -1.143 RESID 25 (Y): CB 39.301 39.301 36.774 2.527 RESID 25 (Y): H 7.811 7.811 7.997 -0.186 RESID 26 (S): N 115.692 115.692 113.489 2.203 RESID 26 (S): HA 4.184 4.184 4.466 -0.282 RESID 26 (S): C 173.860 173.860 175.743 -1.883 RESID 26 (S): CA 56.083 56.083 58.127 -2.045 RESID 26 (S): CB 63.275 63.275 64.262 -0.987 RESID 26 (S): H 8.465 8.465 8.315 0.150 RESID 27 (W): N 126.635 126.635 123.223 3.412 RESID 27 (W): HA 4.211 4.211 4.350 -0.139 RESID 27 (W): C 176.278 176.278 176.690 -0.412 RESID 27 (W): CA 58.400 58.400 60.391 -1.991 RESID 27 (W): CB 29.210 29.210 28.338 0.872 RESID 27 (W): H 8.784 8.784 8.539 0.245 RESID 28 (S): N 113.615 113.615 114.555 -0.940 RESID 28 (S): HA 4.238 4.238 3.507 0.731 RESID 28 (S): C 177.719 177.719 176.396 1.323 RESID 28 (S): CA 58.640 58.640 59.333 -0.693 RESID 28 (S): CB 61.996 61.996 61.775 0.221 RESID 28 (S): H 8.060 8.060 7.292 0.768 RESID 29 (Q): N 119.782 119.782 121.125 -1.343 RESID 29 (Q): HA 4.147 4.147 4.039 0.108 RESID 29 (Q): C 179.435 179.435 177.735 1.700 RESID 29 (Q): CA 56.379 56.379 58.442 -2.063 RESID 29 (Q): CB 27.235 27.235 28.707 -1.472 RESID 29 (Q): H 7.335 7.335 7.089 0.246 RESID 30 (F): N 114.022 114.022 118.805 -4.783 RESID 30 (F): HA 4.633 4.633 4.364 0.270 RESID 30 (F): C 175.141 175.141 176.649 -1.508 RESID 30 (F): CA 56.163 56.163 60.215 -4.052 RESID 30 (F): CB 37.840 37.840 39.565 -1.725 RESID 30 (F): H 6.758 6.758 8.608 -1.850 RESID 31 (S): N 114.591 114.591 114.306 0.285 RESID 31 (S): HA 4.238 4.238 4.389 -0.151 RESID 31 (S): C 173.660 173.660 173.997 -0.337 RESID 31 (S): CA 57.841 57.841 59.675 -1.833 RESID 31 (S): CB 63.275 63.275 64.110 -0.835 RESID 31 (S): H 7.464 7.464 7.551 -0.087 RESID 32 (D): N 122.131 122.131 117.931 4.200 RESID 32 (D): HA 4.466 4.466 4.265 0.201 RESID 32 (D): C 175.938 175.938 175.399 0.539 RESID 32 (D): CA 53.446 53.446 55.749 -2.303 RESID 32 (D): CB 39.701 39.701 39.074 0.627 RESID 32 (D): H 8.223 8.223 8.226 -0.003 RESID 33 (V): N 118.757 118.757 112.784 5.973 RESID 33 (V): HA 3.860 3.860 4.198 -0.338 RESID 33 (V): C 176.001 176.001 175.470 0.531 RESID 33 (V): CA 61.574 61.574 62.010 -0.436 RESID 33 (V): CB 31.310 31.310 33.071 -1.761 RESID 33 (V): H 7.819 7.819 7.639 0.180 RESID 34 (E): N 123.761 123.761 119.078 4.683 RESID 34 (E): HA 3.919 3.919 4.300 -0.381 RESID 34 (E): C 176.340 176.340 176.153 0.187 RESID 34 (E): CA 55.523 55.523 57.351 -1.828 RESID 34 (E): CB 28.993 28.993 28.919 0.074 RESID 34 (E): H 8.310 8.310 8.298 0.012 RESID 35 (E): N 121.432 121.432 122.242 -0.810 RESID 35 (E): HA 4.224 4.224 4.087 0.137 RESID 35 (E): C 175.838 175.838 176.783 -0.945 RESID 35 (E): CA 56.163 56.163 57.130 -0.967 RESID 35 (E): CB 28.913 28.913 29.922 -1.009 RESID 35 (E): H 8.026 8.026 8.584 -0.558 RESID 36 (N): N 119.135 119.135 115.875 3.260 RESID 36 (N): HA 4.481 4.481 4.419 0.062 RESID 36 (N): C 174.719 174.719 174.707 0.012 RESID 36 (N): CA 52.704 52.704 54.004 -1.300 RESID 36 (N): CB 37.680 37.680 37.233 0.447 RESID 36 (N): H 8.364 8.364 8.770 -0.406 RESID 37 (R): N 121.686 121.686 119.528 2.158 RESID 37 (R): HA 4.410 4.410 4.550 -0.140 RESID 37 (R): C 176.158 176.158 176.436 -0.278 RESID 37 (R): CA 55.261 55.261 55.638 -0.376 RESID 37 (R): CB 29.290 29.290 31.503 -2.212 RESID 37 (R): H 8.192 8.192 8.037 0.155 RESID 38 (T): N 115.736 115.736 112.850 2.886 RESID 38 (T): HA 4.206 4.206 4.384 -0.178 RESID 38 (T): C 174.120 174.120 173.877 0.243 RESID 38 (T): CA 61.254 61.254 61.194 0.060 RESID 38 (T): CB 68.686 68.686 69.488 -0.802 RESID 38 (T): H 8.167 8.167 8.316 -0.149 RESID 39 (E): N 123.072 123.072 120.123 2.949 RESID 39 (E): HA 4.103 4.103 3.980 0.123 RESID 39 (E): C 175.359 175.359 175.707 -0.348 RESID 39 (E): CA 55.341 55.341 57.190 -1.849 RESID 39 (E): CB 29.050 29.050 29.783 -0.733 RESID 39 (E): H 8.292 8.292 7.833 0.459 RESID 40 (A): N 126.162 126.162 123.002 3.160 RESID 40 (A): HA 4.169 4.169 4.369 -0.200 RESID 40 (A): CA 49.587 49.587 51.492 -1.905 RESID 40 (A): CB 16.824 16.824 18.878 -2.054 RESID 40 (A): H 8.253 8.253 8.104 0.149 RESID 42 (E): N 121.009 121.009 123.366 -2.357 RESID 42 (E): HA 4.049 4.049 4.348 -0.299 RESID 42 (E): C 176.857 176.857 177.104 -0.247 RESID 42 (E): CA 56.322 56.322 56.570 -0.248 RESID 42 (E): CB 29.233 29.233 30.444 -1.211 RESID 42 (E): H 8.447 8.447 7.823 0.624 RESID 43 (G): N 110.039 110.039 108.235 1.804 RESID 43 (G): C 174.180 174.180 173.621 0.559 RESID 43 (G): CA 44.496 44.496 45.828 -1.332 RESID 43 (G): H 8.406 8.406 8.839 -0.433 RESID 44 (T): N 113.014 113.014 114.466 -1.452 RESID 44 (T): HA 4.130 4.130 4.581 -0.451 RESID 44 (T): C 174.599 174.599 173.192 1.407 RESID 44 (T): CA 61.174 61.174 62.319 -1.145 RESID 44 (T): CB 68.766 68.766 69.584 -0.818 RESID 44 (T): H 7.952 7.952 8.145 -0.193 RESID 45 (E): N 122.904 122.904 121.722 1.182 RESID 45 (E): HA 4.157 4.157 4.542 -0.385 RESID 45 (E): C 177.119 177.119 175.595 1.524 RESID 45 (E): CA 56.140 56.140 56.977 -0.837 RESID 45 (E): CB 28.571 28.571 31.285 -2.713 RESID 45 (E): H 8.524 8.524 8.074 0.450 RESID 46 (S): N 115.236 115.236 118.915 -3.679 RESID 46 (S): HA 4.120 4.120 4.587 -0.467 RESID 46 (S): C 176.320 176.320 174.675 1.645 RESID 46 (S): CA 58.240 58.240 58.777 -0.537 RESID 46 (S): CB 62.236 62.236 63.412 -1.176 RESID 46 (S): H 8.053 8.053 8.817 -0.764 RESID 47 (E): N 122.899 122.899 121.328 1.571 RESID 47 (E): C 177.319 177.319 175.831 1.488 RESID 47 (E): CA 56.882 56.882 56.823 0.059 RESID 47 (E): CB 27.155 27.155 29.684 -2.529 RESID 47 (E): H 8.455 8.455 8.471 -0.016 RESID 48 (M): N 119.852 119.852 113.021 6.831 RESID 48 (M): HA 4.076 4.076 4.524 -0.448 RESID 48 (M): C 176.280 176.280 176.127 0.153 RESID 48 (M): CA 55.204 55.204 56.019 -0.815 RESID 48 (M): CB 28.993 28.993 33.732 -4.739 RESID 48 (M): H 8.112 8.112 7.590 0.522 RESID 49 (E): N 121.542 121.542 119.461 2.081 RESID 49 (E): HA 4.049 4.049 3.969 0.080 RESID 49 (E): C 175.978 175.978 175.644 0.334 RESID 49 (E): CA 55.843 55.843 57.805 -1.962 RESID 49 (E): CB 28.970 28.970 27.628 1.342 RESID 49 (E): H 8.318 8.318 8.380 -0.062 RESID 50 (T): N 117.711 117.711 109.878 7.833 RESID 50 (T): HA 4.400 4.400 4.747 -0.347 RESID 50 (T): CA 58.959 58.959 58.663 0.297 RESID 50 (T): CB 68.606 68.606 69.120 -0.514 RESID 50 (T): H 8.161 8.161 7.878 0.283 RESID 52 (S): N 115.578 115.578 119.660 -4.082 RESID 52 (S): HA 4.206 4.206 4.517 -0.311 RESID 52 (S): C 174.200 174.200 174.658 -0.458 RESID 52 (S): CA 57.818 57.818 58.766 -0.948 RESID 52 (S): CB 62.613 62.613 64.354 -1.741 RESID 52 (S): H 8.273 8.273 8.297 -0.024 RESID 53 (A): N 125.481 125.481 123.140 2.341 RESID 53 (A): HA 4.130 4.130 4.529 -0.399 RESID 53 (A): C 177.676 177.676 178.559 -0.883 RESID 53 (A): CA 51.665 51.665 52.944 -1.279 RESID 53 (A): CB 17.783 17.783 19.536 -1.753 RESID 53 (A): H 8.198 8.198 8.492 -0.294 RESID 54 (I): N 118.559 118.559 115.831 2.728 RESID 54 (I): HA 4.002 4.002 3.779 0.223 RESID 54 (I): C 175.861 175.861 176.512 -0.651 RESID 54 (I): CA 61.494 61.494 63.774 -2.280 RESID 54 (I): CB 37.304 37.304 37.687 -0.383 RESID 54 (I): H 7.931 7.931 8.372 -0.441 RESID 55 (N): N 121.305 121.305 117.100 4.205 RESID 55 (N): HA 4.603 4.603 4.726 -0.123 RESID 55 (N): C 175.159 175.159 176.863 -1.704 RESID 55 (N): CA 52.646 52.646 53.775 -1.129 RESID 55 (N): CB 37.783 37.783 39.112 -1.329 RESID 55 (N): H 8.354 8.354 8.100 0.254 RESID 56 (G): N 108.575 108.575 105.854 2.721 RESID 56 (G): C 173.083 173.083 174.543 -1.460 RESID 56 (G): CA 44.393 44.393 45.201 -0.808 RESID 56 (G): H 8.135 8.135 8.381 -0.246 RESID 57 (N): N 118.964 118.964 116.956 2.008 RESID 57 (N): HA 4.577 4.577 4.604 -0.027 RESID 57 (N): CA 50.249 50.249 53.583 -3.334 RESID 57 (N): CB 36.824 36.824 37.241 -0.417 RESID 57 (N): H 8.023 8.023 7.682 0.341 RESID 59 (S): N 114.705 114.705 113.055 1.650 RESID 59 (S): HA 4.130 4.130 4.294 -0.164 RESID 59 (S): C 174.182 174.182 174.558 -0.376 RESID 59 (S): CA 58.217 58.217 58.976 -0.759 RESID 59 (S): CB 62.133 62.133 61.871 0.262 RESID 59 (S): H 8.199 8.199 8.233 -0.034 RESID 60 (W): N 121.696 121.696 120.501 1.195 RESID 60 (W): HA 4.174 4.174 4.751 -0.577 RESID 60 (W): C 177.557 177.557 175.583 1.974 RESID 60 (W): CA 56.482 56.482 56.954 -0.472 RESID 60 (W): CB 28.274 28.274 29.464 -1.190 RESID 60 (W): H 7.732 7.732 8.353 -0.621 RESID 61 (H): N 126.461 126.461 118.691 7.770 RESID 61 (H): HA 4.094 4.094 4.476 -0.382 RESID 61 (H): C 177.557 177.557 177.128 0.429 RESID 61 (H): CA 56.379 56.379 59.015 -2.636 RESID 61 (H): CB 30.032 30.032 30.101 -0.069 RESID 61 (H): H 7.869 7.869 8.037 -0.168 RESID 62 (L): N 122.899 122.899 118.040 4.859 RESID 62 (L): HA 4.262 4.262 4.261 0.001 RESID 62 (L): C 176.717 176.717 178.286 -1.569 RESID 62 (L): CA 53.982 53.982 56.948 -2.966 RESID 62 (L): CB 40.477 40.477 40.883 -0.406 RESID 62 (L): H 7.804 7.804 8.194 -0.390 RESID 63 (A): N 123.773 123.773 120.733 3.040 RESID 63 (A): HA 4.049 4.049 3.833 0.216 RESID 63 (A): C 179.954 179.954 177.407 2.547 RESID 63 (A): CA 51.448 51.448 53.748 -2.300 RESID 63 (A): CB 17.383 17.383 17.715 -0.332 RESID 63 (A): H 8.087 8.087 8.031 0.056 RESID 64 (D): N 118.510 118.510 116.448 2.062 RESID 64 (D): HA 4.080 4.080 4.647 -0.567 RESID 64 (D): C 175.601 175.601 174.822 0.779 RESID 64 (D): CA 53.366 53.366 53.620 -0.253 RESID 64 (D): CB 39.941 39.941 41.395 -1.454 RESID 64 (D): H 8.091 8.091 7.596 0.495 RESID 65 (S): N 116.189 116.189 115.039 1.150 RESID 65 (S): HA 4.576 4.576 4.809 -0.233 RESID 65 (S): CA 55.443 55.443 55.789 -0.346 RESID 65 (S): CB 62.396 62.396 64.627 -2.231 RESID 65 (S): H 7.978 7.978 7.586 0.392 RESID 67 (A): N 123.399 123.399 123.514 -0.115 RESID 67 (A): HA 4.200 4.200 4.407 -0.207 RESID 67 (A): C 177.579 177.579 177.194 0.385 RESID 67 (A): CA 51.528 51.528 52.794 -1.266 RESID 67 (A): CB 17.566 17.566 19.948 -2.382 RESID 67 (A): H 8.173 8.173 8.352 -0.179 RESID 68 (V): N 118.835 118.835 118.269 0.566 RESID 68 (V): HA 3.798 3.798 4.310 -0.512 RESID 68 (V): CA 61.037 61.037 61.232 -0.195 RESID 68 (V): CB 31.310 31.310 30.125 1.185 RESID 68 (V): H 7.927 7.927 7.941 -0.014 RESID 69 (N): N 121.197 121.197 121.652 -0.455 RESID 69 (N): HA 4.026 4.026 4.470 -0.444 RESID 69 (N): C 175.399 175.399 175.671 -0.272 RESID 69 (N): CA 52.726 52.726 54.962 -2.236 RESID 69 (N): CB 37.783 37.783 38.845 -1.062 RESID 69 (N): H 8.353 8.353 8.746 -0.393 RESID 70 (G): N 109.223 109.223 105.915 3.308 RESID 70 (G): C 177.057 177.057 172.554 4.503 RESID 70 (G): CA 44.553 44.553 44.856 -0.303 RESID 70 (G): H 8.248 8.248 7.934 0.314 RESID 71 (A): N 123.297 123.297 120.248 3.049 RESID 71 (A): HA 4.187 4.187 4.349 -0.162 RESID 71 (A): C 175.459 175.459 176.316 -0.857 RESID 71 (A): CA 51.767 51.767 52.715 -0.948 RESID 71 (A): CB 17.543 17.543 19.502 -1.959 RESID 71 (A): H 8.065 8.065 8.009 0.056 RESID 72 (T): N 112.143 112.143 112.846 -0.703 RESID 72 (T): HA 4.228 4.228 4.075 0.153 RESID 72 (T): C 174.999 174.999 174.428 0.571 RESID 72 (T): CA 61.094 61.094 62.803 -1.709 RESID 72 (T): CB 68.766 68.766 68.536 0.230 RESID 72 (T): H 8.024 8.024 8.150 -0.126 RESID 73 (G): N 110.365 110.365 107.201 3.164 RESID 73 (G): C 177.297 177.297 173.428 3.869 RESID 73 (G): CA 44.473 44.473 45.337 -0.864 RESID 73 (G): H 8.235 8.235 7.832 0.403 RESID 74 (H): N 117.513 117.513 117.365 0.148 RESID 74 (H): HA 3.771 3.771 4.301 -0.530 RESID 74 (H): C 177.539 177.539 174.459 3.080 RESID 74 (H): CA 58.959 58.959 57.089 1.870 RESID 74 (H): CB 27.155 27.155 28.343 -1.188 RESID 74 (H): H 7.853 7.853 8.803 -0.950 RESID 75 (S): N 116.469 116.469 110.615 5.854 RESID 75 (S): HA 4.184 4.184 4.355 -0.171 RESID 75 (S): C 174.442 174.442 175.353 -0.911 RESID 75 (S): CA 59.998 59.998 58.631 1.367 RESID 75 (S): CB 62.156 62.156 63.504 -1.348 RESID 75 (S): H 8.171 8.171 8.389 -0.218 RESID 76 (S): N 117.508 117.508 118.210 -0.702 RESID 76 (S): HA 4.400 4.400 4.285 0.115 RESID 76 (S): C 176.360 176.360 174.413 1.947 RESID 76 (S): CA 60.398 60.398 60.290 0.108 RESID 76 (S): CB 61.676 61.676 63.849 -2.173 RESID 76 (S): H 8.267 8.267 8.554 -0.287 RESID 77 (S): N 116.826 116.826 113.076 3.750 RESID 77 (S): HA 4.428 4.428 4.359 0.069 RESID 77 (S): C 174.420 174.420 171.786 2.634 RESID 77 (S): CA 58.160 58.160 58.192 -0.032 RESID 77 (S): CB 62.156 62.156 64.646 -2.490 RESID 77 (S): H 8.221 8.221 7.794 0.427 RESID 78 (L): N 123.344 123.344 122.368 0.976 RESID 78 (L): HA 4.187 4.187 4.037 0.150 RESID 78 (L): C 176.960 176.960 174.758 2.202 RESID 78 (L): CA 54.484 54.484 54.982 -0.498 RESID 78 (L): CB 40.877 40.877 42.370 -1.493 RESID 78 (L): H 8.124 8.124 8.050 0.074 RESID 79 (D): N 120.233 120.233 124.466 -4.233 RESID 79 (D): HA 4.187 4.187 4.628 -0.441 RESID 79 (D): C 175.698 175.698 174.703 0.995 RESID 79 (D): CA 53.685 53.685 53.191 0.494 RESID 79 (D): CB 40.260 40.260 42.550 -2.290 RESID 79 (D): H 8.085 8.085 8.208 -0.123 RESID 80 (A): N 124.162 124.162 120.967 3.195 RESID 80 (A): HA 4.243 4.243 4.535 -0.292 RESID 80 (A): C 174.240 174.240 176.942 -2.702 RESID 80 (A): CA 51.745 51.745 51.505 0.240 RESID 80 (A): CB 17.783 17.783 20.153 -2.370 RESID 80 (A): H 8.021 8.021 8.378 -0.357 RESID 81 (R): N 118.969 118.969 122.813 -3.844 RESID 81 (R): HA 3.784 3.784 4.233 -0.449 RESID 81 (R): C 175.961 175.961 175.322 0.639 RESID 81 (R): CA 60.398 60.398 56.469 3.929 RESID 81 (R): CB 31.390 31.390 31.039 0.351 RESID 81 (R): H 7.982 7.982 8.241 -0.259 RESID 82 (E): N 121.244 121.244 120.655 0.589 RESID 82 (E): HA 4.133 4.133 4.400 -0.267 RESID 82 (E): C 175.858 175.858 175.509 0.349 RESID 82 (E): CA 55.843 55.843 55.854 -0.011 RESID 82 (E): CB 28.993 28.993 30.477 -1.484 RESID 82 (E): H 8.269 8.269 8.572 -0.303 RESID 83 (V): N 122.640 122.640 122.502 0.138 RESID 83 (V): HA 4.076 4.076 3.813 0.263 RESID 83 (V): C 176.340 176.340 175.470 0.870 RESID 83 (V): CA 61.197 61.197 63.349 -2.152 RESID 83 (V): CB 29.392 29.392 31.093 -1.701 RESID 83 (V): H 8.659 8.659 8.560 0.099 RESID 84 (I): N 125.570 125.570 126.667 -1.097 RESID 84 (I): HA 3.953 3.953 4.672 -0.719 RESID 84 (I): CA 57.738 57.738 57.824 -0.086 RESID 84 (I): CB 37.121 37.121 40.929 -3.808 RESID 84 (I): H 8.296 8.296 8.117 0.179 RESID 86 (M): N 121.775 121.775 115.924 5.851 RESID 86 (M): HA 4.130 4.130 4.019 0.111 RESID 86 (M): C 174.882 174.882 174.848 0.034 RESID 86 (M): CA 55.580 55.580 56.761 -1.181 RESID 86 (M): CB 28.890 28.890 30.270 -1.381 RESID 86 (M): H 8.269 8.269 8.656 -0.387 RESID 87 (A): N 124.741 124.741 117.484 7.257 RESID 87 (A): HA 4.160 4.160 4.512 -0.352 RESID 87 (A): CA 49.850 49.850 52.024 -2.174 RESID 87 (A): CB 17.566 17.566 20.359 -2.793 RESID 87 (A): H 8.091 8.091 7.991 0.100 RESID 88 (A): N 121.374 121.374 122.169 -0.795 RESID 88 (A): HA 4.150 4.150 4.351 -0.201 RESID 88 (A): C 180.916 180.916 177.964 2.952 RESID 88 (A): CA 52.407 52.407 51.582 0.825 RESID 88 (A): CB 17.463 17.463 20.346 -2.883 RESID 88 (A): H 7.953 7.953 7.622 0.331 RESID 89 (V): N 119.344 119.344 119.061 0.283 RESID 89 (V): HA 3.999 3.999 3.799 0.200 RESID 89 (V): C 176.857 176.857 177.108 -0.251 RESID 89 (V): CA 61.836 61.836 66.024 -4.188 RESID 89 (V): CB 31.071 31.071 31.989 -0.918 RESID 89 (V): H 8.157 8.157 8.742 -0.585 RESID 90 (K): N 121.264 121.264 116.481 4.783 RESID 90 (K): HA 4.147 4.147 4.111 0.036 RESID 90 (K): C 175.099 175.099 176.765 -1.666 RESID 90 (K): CA 56.083 56.083 57.048 -0.966 RESID 90 (K): CB 28.913 28.913 31.886 -2.973 RESID 90 (K): H 8.521 8.521 8.191 0.330 RESID 91 (Q): N 115.895 115.895 116.879 -0.984 RESID 91 (Q): HA 4.214 4.214 4.358 -0.144 RESID 91 (Q): C 173.740 173.740 177.375 -3.635 RESID 91 (Q): CA 57.921 57.921 57.275 0.646 RESID 91 (Q): CB 27.235 27.235 31.192 -3.958 RESID 91 (Q): H 7.979 7.979 7.536 0.443 RESID 92 (A): N 119.501 119.501 124.618 -5.117 RESID 92 (A): HA 3.999 3.999 4.115 -0.116 RESID 92 (A): C 179.537 179.537 178.973 0.564 RESID 92 (A): CA 54.245 54.245 55.389 -1.144 RESID 92 (A): CB 16.767 16.767 18.271 -1.504 RESID 92 (A): H 7.669 7.669 8.762 -1.093 RESID 93 (L): N 120.335 120.335 119.416 0.919 RESID 93 (L): HA 4.103 4.103 4.137 -0.034 RESID 93 (L): C 179.075 179.075 178.642 0.433 RESID 93 (L): CA 57.921 57.921 56.886 1.035 RESID 93 (L): CB 40.557 40.557 41.085 -0.528 RESID 93 (L): H 8.563 8.563 7.353 1.210 RESID 94 (R): N 118.445 118.445 120.102 -1.657 RESID 94 (R): HA 4.057 4.057 3.953 0.104 RESID 94 (R): C 178.396 178.396 178.352 0.044 RESID 94 (R): CA 59.736 59.736 59.718 0.018 RESID 94 (R): CB 28.091 28.091 29.718 -1.627 RESID 94 (R): H 8.052 8.052 7.629 0.423 RESID 95 (E): N 115.889 115.889 118.941 -3.052 RESID 95 (E): HA 3.968 3.968 4.125 -0.157 RESID 95 (E): C 179.794 179.794 178.494 1.300 RESID 95 (E): CA 58.217 58.217 59.310 -1.093 RESID 95 (E): CB 28.091 28.091 29.477 -1.386 RESID 95 (E): H 7.747 7.747 7.932 -0.185 RESID 96 (A): N 122.893 122.893 121.185 1.708 RESID 96 (A): HA 3.972 3.972 4.253 -0.281 RESID 96 (A): C 181.473 181.473 180.004 1.469 RESID 96 (A): CA 54.302 54.302 54.731 -0.429 RESID 96 (A): CB 17.703 17.703 18.379 -0.676 RESID 96 (A): H 8.838 8.838 7.805 1.033 RESID 97 (G): N 108.575 108.575 106.265 2.310 RESID 97 (G): C 174.999 174.999 175.678 -0.679 RESID 97 (G): CA 45.991 45.991 46.635 -0.644 RESID 97 (G): H 9.110 9.110 8.514 0.596 RESID 98 (D): N 122.205 122.205 122.459 -0.254 RESID 98 (D): HA 4.265 4.265 4.337 -0.072 RESID 98 (D): C 178.715 178.715 177.815 0.900 RESID 98 (D): CA 57.019 57.019 57.779 -0.760 RESID 98 (D): CB 38.479 38.479 40.868 -2.389 RESID 98 (D): H 8.110 8.110 8.182 -0.072 RESID 99 (E): N 120.012 120.012 118.754 1.258 RESID 99 (E): HA 4.169 4.169 4.129 0.040 RESID 99 (E): C 177.259 177.259 177.918 -0.659 RESID 99 (E): CA 55.044 55.044 58.926 -3.882 RESID 99 (E): CB 28.491 28.491 29.903 -1.412 RESID 99 (E): H 8.116 8.116 7.896 0.221 RESID 100 (F): N 120.345 120.345 118.602 1.743 RESID 100 (F): HA 4.080 4.080 4.613 -0.533 RESID 100 (F): C 178.618 178.618 176.772 1.846 RESID 100 (F): CA 56.802 56.802 59.333 -2.531 RESID 100 (F): CB 32.908 32.908 40.620 -7.712 RESID 100 (F): H 8.511 8.511 7.757 0.754 RESID 101 (E): N 117.432 117.432 122.270 -4.838 RESID 101 (E): HA 3.838 3.838 4.268 -0.430 RESID 101 (E): C 177.339 177.339 178.802 -1.463 RESID 101 (E): CA 57.601 57.601 59.799 -2.198 RESID 101 (E): CB 28.593 28.593 29.890 -1.298 RESID 101 (E): H 7.999 7.999 8.757 -0.758 RESID 102 (L): N 116.750 116.750 119.445 -2.695 RESID 102 (L): HA 4.013 4.013 4.270 -0.257 RESID 102 (L): CA 56.083 56.083 56.442 -0.359 RESID 102 (L): CB 39.781 39.781 41.441 -1.660 RESID 102 (L): H 7.370 7.370 8.216 -0.846 RESID 103 (R): N 115.832 115.832 118.692 -2.860 RESID 103 (R): HA 4.238 4.238 4.119 0.119 RESID 103 (R): C 176.937 176.937 177.826 -0.889 RESID 103 (R): CA 58.217 58.217 57.522 0.695 RESID 103 (R): CB 31.150 31.150 30.246 0.904 RESID 103 (R): H 7.456 7.456 7.803 -0.347 RESID 104 (Y): N 119.040 119.040 117.190 1.850 RESID 104 (Y): C 174.962 174.962 175.575 -0.613 RESID 104 (Y): CA 55.204 55.204 55.769 -0.565 RESID 104 (Y): CB 35.466 35.466 39.338 -3.872 RESID 104 (Y): H 7.913 7.913 8.001 -0.088 RESID 105 (R): N 119.463 119.463 121.581 -2.118 RESID 105 (R): HA 3.760 3.760 4.081 -0.321 RESID 105 (R): C 175.778 175.778 176.966 -1.188 RESID 105 (R): CA 57.921 57.921 59.358 -1.437 RESID 105 (R): CB 27.794 27.794 30.345 -2.551 RESID 105 (R): H 7.262 7.262 7.540 -0.278 RESID 106 (R): N 118.980 118.980 117.219 1.761 RESID 106 (R): HA 4.022 4.022 4.547 -0.525 RESID 106 (R): C 177.257 177.257 175.188 2.069 RESID 106 (R): CA 52.943 52.943 55.342 -2.399 RESID 106 (R): CB 27.554 27.554 29.767 -2.213 RESID 106 (R): H 8.446 8.446 8.074 0.372 RESID 107 (A): N 121.800 121.800 123.792 -1.992 RESID 107 (A): HA 3.986 3.986 4.275 -0.289 RESID 107 (A): C 175.701 175.701 176.676 -0.975 RESID 107 (A): CA 54.644 54.644 51.275 3.369 RESID 107 (A): CB 17.063 17.063 18.419 -1.357 RESID 107 (A): H 7.809 7.809 7.502 0.307 RESID 108 (F): N 121.709 121.709 119.198 2.511 RESID 108 (F): HA 4.076 4.076 4.528 -0.452 RESID 108 (F): C 174.982 174.982 174.990 -0.008 RESID 108 (F): CA 57.042 57.042 57.336 -0.294 RESID 108 (F): CB 39.838 39.838 39.390 0.448 RESID 108 (F): H 8.402 8.402 7.816 0.586 RESID 109 (S): N 114.597 114.597 114.295 0.302 RESID 109 (S): HA 4.280 4.280 4.741 -0.461 RESID 109 (S): C 175.421 175.421 174.742 0.679 RESID 109 (S): CA 55.044 55.044 57.455 -2.411 RESID 109 (S): H 7.816 7.816 8.438 -0.622 RESID 110 (D): N 119.945 119.945 121.694 -1.749 RESID 110 (D): HA 4.469 4.469 4.775 -0.306 RESID 110 (D): C 178.196 178.196 177.520 0.676 RESID 110 (D): CA 55.980 55.980 55.856 0.124 RESID 110 (D): CB 37.840 37.840 40.935 -3.095 RESID 110 (D): H 8.390 8.390 8.663 -0.273 RESID 111 (L): N 120.751 120.751 121.222 -0.471 RESID 111 (L): HA 3.914 3.914 3.919 -0.005 RESID 111 (L): C 177.157 177.157 178.245 -1.088 RESID 111 (L): CA 57.099 57.099 57.812 -0.713 RESID 111 (L): CB 40.797 40.797 40.956 -0.159 RESID 111 (L): H 7.757 7.757 8.029 -0.272 RESID 112 (T): N 109.408 109.408 112.988 -3.580 RESID 112 (T): HA 4.113 4.113 3.974 0.139 RESID 112 (T): C 177.157 177.157 176.758 0.399 RESID 112 (T): CA 64.690 64.690 66.430 -1.740 RESID 112 (T): CB 67.407 67.407 68.377 -0.970 RESID 112 (T): H 8.330 8.330 7.936 0.394 RESID 113 (S): N 115.882 115.882 115.150 0.732 RESID 113 (S): HA 4.157 4.157 4.401 -0.244 RESID 113 (S): C 175.319 175.319 175.581 -0.262 RESID 113 (S): CA 59.736 59.736 60.501 -0.765 RESID 113 (S): CB 62.213 62.213 63.224 -1.011 RESID 113 (S): H 7.634 7.634 7.867 -0.233 RESID 114 (Q): N 118.527 118.527 119.506 -0.979 RESID 114 (Q): HA 3.914 3.914 4.264 -0.350 RESID 114 (Q): C 175.978 175.978 177.489 -1.511 RESID 114 (Q): CA 56.459 56.459 56.955 -0.496 RESID 114 (Q): CB 28.011 28.011 29.484 -1.473 RESID 114 (Q): H 7.624 7.624 7.531 0.093 RESID 115 (L): N 118.246 118.246 118.961 -0.715 RESID 115 (L): HA 3.919 3.919 4.211 -0.292 RESID 115 (L): C 176.198 176.198 176.817 -0.619 RESID 115 (L): CA 54.804 54.804 55.989 -1.185 RESID 115 (L): CB 42.555 42.555 42.742 -0.187 RESID 115 (L): H 7.401 7.401 7.925 -0.524 RESID 116 (H): N 119.870 119.870 115.990 3.880 RESID 116 (H): HA 4.174 4.174 4.201 -0.027 RESID 116 (H): C 174.122 174.122 174.668 -0.546 RESID 116 (H): CA 56.379 56.379 56.691 -0.312 RESID 116 (H): CB 28.251 28.251 27.975 0.276 RESID 116 (H): H 8.156 8.156 7.652 0.504 RESID 117 (I): N 122.249 122.249 119.452 2.797 RESID 117 (I): HA 4.013 4.013 4.123 -0.110 RESID 117 (I): C 175.998 175.998 175.142 0.856 RESID 117 (I): CA 60.717 60.717 63.288 -2.571 RESID 117 (I): CB 37.224 37.224 39.039 -1.815 RESID 117 (I): H 8.660 8.660 8.442 0.218 RESID 118 (T): N 115.162 115.162 119.149 -3.987 RESID 118 (T): HA 4.173 4.173 4.777 -0.604 RESID 118 (T): CA 57.921 57.921 58.138 -0.217 RESID 118 (T): CB 63.434 63.434 71.046 -7.612 RESID 118 (T): H 8.261 8.261 7.702 0.559 RESID 120 (G): N 109.554 109.554 108.673 0.881 RESID 120 (G): C 179.814 179.814 176.078 3.736 RESID 120 (G): CA 44.393 44.393 45.426 -1.033 RESID 120 (G): H 8.425 8.425 7.841 0.584 RESID 121 (T): N 113.221 113.221 114.551 -1.330 RESID 121 (T): HA 4.173 4.173 4.058 0.115 RESID 121 (T): C 178.096 178.096 176.420 1.676 RESID 121 (T): CA 58.777 58.777 63.665 -4.888 RESID 121 (T): CB 63.994 63.994 69.093 -5.099 RESID 121 (T): H 7.823 7.823 8.185 -0.362 RESID 122 (A): N 121.987 121.987 123.172 -1.185 RESID 122 (A): HA 4.026 4.026 3.959 0.067 RESID 122 (A): C 177.397 177.397 178.416 -1.019 RESID 122 (A): CA 52.624 52.624 54.554 -1.930 RESID 122 (A): CB 18.525 18.525 17.006 1.519 RESID 122 (A): H 7.953 7.953 8.264 -0.311 RESID 123 (Y): N 120.998 120.998 120.820 0.178 RESID 123 (Y): HA 4.670 4.670 3.922 0.748 RESID 123 (Y): C 176.060 176.060 176.822 -0.762 RESID 123 (Y): CA 60.055 60.055 60.672 -0.617 RESID 123 (Y): CB 36.482 36.482 37.800 -1.318 RESID 123 (Y): H 8.743 8.743 8.466 0.277 RESID 124 (Q): N 115.100 115.100 117.982 -2.882 RESID 124 (Q): HA 3.838 3.838 3.712 0.126 RESID 124 (Q): C 178.098 178.098 178.109 -0.011 RESID 124 (Q): CA 58.640 58.640 58.984 -0.344 RESID 124 (Q): CB 26.516 26.516 28.089 -1.573 RESID 124 (Q): H 8.449 8.449 8.677 -0.228 RESID 125 (S): N 114.084 114.084 115.741 -1.657 RESID 125 (S): HA 4.106 4.106 4.196 -0.090 RESID 125 (S): C 179.557 179.557 176.241 3.316 RESID 125 (S): CA 61.357 61.357 61.332 0.025 RESID 125 (S): CB 61.357 61.357 63.333 -1.976 RESID 125 (S): H 7.258 7.258 7.632 -0.374 RESID 126 (F): N 113.299 113.299 122.520 -9.221 RESID 126 (F): HA 4.455 4.455 4.143 0.312 RESID 126 (F): C 174.879 174.879 176.944 -2.065 RESID 126 (F): CA 61.117 61.117 61.113 0.004 RESID 126 (F): CB 37.703 37.703 39.261 -1.558 RESID 126 (F): H 6.608 6.608 8.092 -1.484 RESID 127 (E): N 119.452 119.452 118.697 0.755 RESID 127 (E): HA 3.704 3.704 3.640 0.064 RESID 127 (E): C 176.857 176.857 178.774 -1.917 RESID 127 (E): CA 58.058 58.058 59.997 -1.939 RESID 127 (E): CB 28.890 28.890 29.161 -0.271 RESID 127 (E): H 8.552 8.552 8.057 0.495 RESID 128 (Q): N 114.660 114.660 118.671 -4.011 RESID 128 (Q): HA 3.760 3.760 4.011 -0.251 RESID 128 (Q): C 178.356 178.356 178.624 -0.268 RESID 128 (Q): CA 58.080 58.080 58.782 -0.702 RESID 128 (Q): CB 26.995 26.995 28.739 -1.744 RESID 128 (Q): H 7.508 7.508 7.596 -0.088 RESID 129 (V): N 118.145 118.145 119.937 -1.792 RESID 129 (V): HA 3.593 3.593 3.617 -0.024 RESID 129 (V): C 177.756 177.756 177.968 -0.212 RESID 129 (V): CA 65.090 65.090 65.859 -0.769 RESID 129 (V): CB 30.249 30.249 30.667 -0.418 RESID 129 (V): H 7.031 7.031 7.756 -0.725 RESID 130 (V): N 119.575 119.575 120.563 -0.988 RESID 130 (V): HA 3.742 3.742 3.660 0.082 RESID 130 (V): C 177.559 177.559 178.159 -0.600 RESID 130 (V): CA 59.096 59.096 66.172 -7.076 RESID 130 (V): CB 29.472 29.472 30.423 -0.951 RESID 130 (V): H 7.848 7.848 8.273 -0.425 RESID 131 (N): N 117.238 117.238 118.179 -0.941 RESID 131 (N): HA 4.187 4.187 4.317 -0.130 RESID 131 (N): C 178.775 178.775 177.248 1.527 RESID 131 (N): CA 54.644 54.644 56.556 -1.912 RESID 131 (N): CB 36.265 36.265 38.326 -2.061 RESID 131 (N): H 8.375 8.375 8.086 0.289 RESID 132 (E): N 118.509 118.509 118.758 -0.249 RESID 132 (E): HA 3.806 3.806 4.106 -0.300 RESID 132 (E): C 179.097 179.097 179.468 -0.371 RESID 132 (E): CA 57.978 57.978 58.611 -0.633 RESID 132 (E): CB 27.372 27.372 29.900 -2.528 RESID 132 (E): H 7.244 7.244 7.700 -0.456 RESID 133 (L): N 120.883 120.883 119.625 1.258 RESID 133 (L): HA 3.878 3.878 3.977 -0.099 RESID 133 (L): C 178.016 178.016 177.841 0.175 RESID 133 (L): CA 56.802 56.802 56.935 -0.133 RESID 133 (L): CB 39.781 39.781 41.792 -2.011 RESID 133 (L): H 7.456 7.456 7.649 -0.193 RESID 134 (F): N 113.000 113.000 116.948 -3.948 RESID 134 (F): HA 4.292 4.292 5.056 -0.764 RESID 134 (F): C 176.258 176.258 176.135 0.123 RESID 134 (F): CA 56.539 56.539 55.680 0.859 RESID 134 (F): CB 37.863 37.863 39.087 -1.224 RESID 134 (F): H 6.935 6.935 8.170 -1.235 RESID 135 (R): N 123.730 123.730 120.862 2.868 RESID 135 (R): HA 3.751 3.751 4.115 -0.364 RESID 135 (R): C 176.957 176.957 176.925 0.032 RESID 135 (R): CA 58.937 58.937 58.348 0.589 RESID 135 (R): CB 28.011 28.011 30.228 -2.217 RESID 135 (R): H 7.141 7.141 7.500 -0.358 RESID 136 (D): N 116.640 116.640 114.285 2.355 RESID 136 (D): HA 4.651 4.651 4.630 0.021 RESID 136 (D): C 175.339 175.339 176.686 -1.347 RESID 136 (D): CA 53.343 53.343 53.742 -0.399 RESID 136 (D): CB 39.598 39.598 42.801 -3.203 RESID 136 (D): H 8.632 8.632 8.393 0.239 RESID 137 (G): N 108.518 108.518 108.652 -0.134 RESID 137 (G): C 172.324 172.324 171.980 0.344 RESID 137 (G): CA 42.795 42.795 44.590 -1.795 RESID 137 (G): H 7.475 7.475 8.134 -0.659 RESID 138 (V): N 120.611 120.611 121.787 -1.176 RESID 138 (V): HA 4.243 4.243 3.994 0.249 RESID 138 (V): C 174.160 174.160 173.025 1.135 RESID 138 (V): CA 61.893 61.893 61.518 0.375 RESID 138 (V): CB 30.808 30.808 31.922 -1.114 RESID 138 (V): H 8.180 8.180 7.837 0.343 RESID 139 (N): N 115.573 115.573 123.388 -7.815 RESID 139 (N): HA 3.878 3.878 4.722 -0.844 RESID 139 (N): C 174.959 174.959 176.117 -1.158 RESID 139 (N): CA 51.025 51.025 51.553 -0.528 RESID 139 (N): CB 38.639 38.639 41.464 -2.825 RESID 139 (N): H 6.261 6.261 8.286 -2.025 RESID 140 (W): N 118.270 118.270 121.362 -3.092 RESID 140 (W): HA 4.521 4.521 4.435 0.086 RESID 140 (W): C 177.976 177.976 178.309 -0.333 RESID 140 (W): CA 60.135 60.135 61.173 -1.038 RESID 140 (W): CB 29.609 29.609 29.116 0.492 RESID 140 (W): H 8.410 8.410 8.659 -0.249 RESID 141 (G): N 106.190 106.190 105.810 0.380 RESID 141 (G): C 177.297 177.297 176.297 1.000 RESID 141 (G): CA 46.471 46.471 46.436 0.035 RESID 141 (G): H 8.505 8.505 8.498 0.007 RESID 142 (R): N 121.325 121.325 122.176 -0.851 RESID 142 (R): HA 4.076 4.076 4.130 -0.054 RESID 142 (R): C 177.457 177.457 178.526 -1.069 RESID 142 (R): CA 57.498 57.498 58.069 -0.571 RESID 142 (R): CB 29.609 29.609 30.011 -0.402 RESID 142 (R): H 8.105 8.105 7.680 0.425 RESID 143 (I): N 120.921 120.921 120.697 0.224 RESID 143 (I): HA 3.834 3.834 3.500 0.334 RESID 143 (I): C 177.399 177.399 176.734 0.665 RESID 143 (I): CA 65.889 65.889 63.817 2.072 RESID 143 (I): CB 35.603 35.603 37.067 -1.464 RESID 143 (I): H 7.702 7.702 8.473 -0.771 RESID 144 (V): N 120.613 120.613 118.636 1.977 RESID 144 (V): HA 3.941 3.941 3.621 0.320 RESID 144 (V): C 177.557 177.557 177.961 -0.404 RESID 144 (V): CA 67.088 67.088 65.965 1.123 RESID 144 (V): CB 30.089 30.089 30.488 -0.399 RESID 144 (V): H 8.220 8.220 7.859 0.361 RESID 145 (A): N 121.207 121.207 122.945 -1.738 RESID 145 (A): HA 3.834 3.834 3.820 0.014 RESID 145 (A): C 177.999 177.999 179.096 -1.097 RESID 145 (A): CA 54.062 54.062 54.334 -0.272 RESID 145 (A): CB 16.983 16.983 17.838 -0.855 RESID 145 (A): H 7.543 7.543 7.401 0.142 RESID 146 (F): N 119.256 119.256 118.598 0.658 RESID 146 (F): HA 4.643 4.643 4.222 0.421 RESID 146 (F): C 177.299 177.299 177.479 -0.180 RESID 146 (F): CA 59.918 59.918 61.309 -1.391 RESID 146 (F): CB 37.863 37.863 38.736 -0.873 RESID 146 (F): H 7.996 7.996 7.893 0.103 RESID 147 (F): N 119.810 119.810 116.335 3.475 RESID 147 (F): HA 3.816 3.816 4.375 -0.559 RESID 147 (F): C 177.399 177.399 177.627 -0.228 RESID 147 (F): CA 59.119 59.119 59.325 -0.206 RESID 147 (F): CB 39.438 39.438 37.386 2.052 RESID 147 (F): H 7.832 7.832 7.373 0.459 RESID 148 (S): N 114.707 114.707 117.142 -2.435 RESID 148 (S): HA 4.057 4.057 4.340 -0.283 RESID 148 (S): C 177.357 177.357 176.446 0.911 RESID 148 (S): CA 63.115 63.115 62.356 0.759 RESID 148 (S): CB 61.893 61.893 62.792 -0.899 RESID 148 (S): H 8.416 8.416 7.444 0.972 RESID 149 (F): N 124.318 124.318 120.261 4.057 RESID 149 (F): HA 3.872 3.872 4.587 -0.715 RESID 149 (F): C 176.338 176.338 178.398 -2.060 RESID 149 (F): CA 59.336 59.336 59.279 0.057 RESID 149 (F): CB 37.281 37.281 38.166 -0.885 RESID 149 (F): H 9.065 9.065 7.816 1.249 RESID 150 (G): N 105.894 105.894 107.278 -1.384 RESID 150 (G): C 176.398 176.398 176.202 0.196 RESID 150 (G): CA 47.030 47.030 46.771 0.259 RESID 150 (G): H 7.932 7.932 8.668 -0.736 RESID 151 (G): N 107.425 107.425 108.666 -1.241 RESID 151 (G): C 174.300 174.300 175.230 -0.930 RESID 151 (G): CA 46.950 46.950 45.413 1.537 RESID 151 (G): H 8.799 8.799 8.626 0.173 RESID 152 (A): N 124.398 124.398 122.098 2.300 RESID 152 (A): HA 3.945 3.945 4.428 -0.483 RESID 152 (A): C 177.636 177.636 177.705 -0.069 RESID 152 (A): CA 54.142 54.142 53.778 0.364 RESID 152 (A): CB 17.063 17.063 19.069 -2.006 RESID 152 (A): H 8.219 8.219 8.223 -0.004 RESID 153 (L): N 118.881 118.881 120.069 -1.188 RESID 153 (L): HA 4.049 4.049 4.489 -0.440 RESID 153 (L): C 179.937 179.937 178.214 1.723 RESID 153 (L): CA 55.204 55.204 57.144 -1.940 RESID 153 (L): CB 40.660 40.660 42.988 -2.328 RESID 153 (L): H 8.148 8.148 7.913 0.235 RESID 154 (C): N 118.887 118.887 118.483 0.404 RESID 154 (C): HA 4.106 4.106 4.377 -0.271 RESID 154 (C): CA 63.674 63.674 61.517 2.157 RESID 154 (C): CB 25.237 25.237 26.410 -1.173 RESID 154 (C): H 8.063 8.063 8.064 -0.001 RESID 155 (V): N 118.739 118.739 122.954 -4.215 RESID 155 (V): HA 3.797 3.797 3.599 0.198 RESID 155 (V): C 177.137 177.137 177.186 -0.049 RESID 155 (V): CA 66.129 66.129 66.453 -0.324 RESID 155 (V): CB 30.728 30.728 31.952 -1.224 RESID 155 (V): H 8.020 8.020 7.990 0.030 RESID 156 (E): N 118.953 118.953 118.654 0.299 RESID 156 (E): HA 3.853 3.853 4.059 -0.206 RESID 156 (E): C 178.036 178.036 178.527 -0.491 RESID 156 (E): CA 58.138 58.138 59.681 -1.543 RESID 156 (E): CB 27.452 27.452 29.679 -2.227 RESID 156 (E): H 8.053 8.053 8.178 -0.125 RESID 157 (S): N 113.391 113.391 115.709 -2.318 RESID 157 (S): C 175.299 175.299 176.720 -1.421 RESID 157 (S): CA 62.373 62.373 61.432 0.941 RESID 157 (S): CB 60.854 60.854 62.680 -1.826 RESID 157 (S): H 7.629 7.629 7.852 -0.223 RESID 158 (V): N 120.560 120.560 120.279 0.281 RESID 158 (V): HA 3.704 3.704 3.795 -0.091 RESID 158 (V): C 179.255 179.255 176.159 3.096 RESID 158 (V): CA 65.729 65.729 65.081 0.648 RESID 158 (V): CB 29.609 29.609 31.913 -2.304 RESID 158 (V): H 7.347 7.347 7.956 -0.609 RESID 159 (D): N 122.842 122.842 116.880 5.962 RESID 159 (D): HA 4.130 4.130 4.462 -0.332 RESID 159 (D): C 177.696 177.696 177.365 0.331 RESID 159 (D): CA 56.619 56.619 56.155 0.464 RESID 159 (D): CB 39.918 39.918 40.951 -1.033 RESID 159 (D): H 8.291 8.291 7.705 0.586 RESID 160 (K): N 115.755 115.755 117.077 -1.322 RESID 160 (K): HA 4.184 4.184 4.353 -0.169 RESID 160 (K): C 174.839 174.839 177.031 -2.192 RESID 160 (K): CA 55.101 55.101 57.757 -2.656 RESID 160 (K): CB 30.488 30.488 34.180 -3.692 RESID 160 (K): H 7.548 7.548 7.382 0.166 RESID 161 (E): N 113.992 113.992 115.194 -1.202 RESID 161 (E): HA 3.751 3.751 4.254 -0.503 RESID 161 (E): C 175.781 175.781 174.802 0.979 RESID 161 (E): CA 56.779 56.779 57.336 -0.557 RESID 161 (E): CB 25.054 25.054 31.758 -6.704 RESID 161 (E): H 7.846 7.846 7.795 0.051 RESID 162 (M): N 118.893 118.893 115.526 3.367 RESID 162 (M): HA 3.941 3.941 4.316 -0.375 RESID 162 (M): C 176.597 176.597 174.843 1.754 RESID 162 (M): CA 52.646 52.646 57.368 -4.722 RESID 162 (M): CB 30.488 30.488 32.433 -1.945 RESID 162 (M): H 8.412 8.412 7.721 0.691 RESID 163 (Q): N 119.335 119.335 120.384 -1.049 RESID 163 (Q): HA 3.797 3.797 3.984 -0.187 RESID 163 (Q): C 177.397 177.397 177.563 -0.166 RESID 163 (Q): CA 59.176 59.176 58.696 0.480 RESID 163 (Q): CB 26.093 26.093 28.480 -2.387 RESID 163 (Q): H 8.614 8.614 8.550 0.064 RESID 164 (V): N 116.963 116.963 117.705 -0.742 RESID 164 (V): HA 3.806 3.806 3.691 0.115 RESID 164 (V): C 175.459 175.459 176.598 -1.139 RESID 164 (V): CA 62.852 62.852 65.882 -3.030 RESID 164 (V): CB 30.089 30.089 31.588 -1.499 RESID 164 (V): H 7.918 7.918 8.126 -0.208 RESID 165 (L): N 117.136 117.136 113.722 3.414 RESID 165 (L): HA 3.825 3.825 4.442 -0.617 RESID 165 (L): C 174.579 174.579 177.423 -2.844 RESID 165 (L): CA 55.683 55.683 55.628 0.055 RESID 165 (L): CB 39.678 39.678 43.997 -4.319 RESID 165 (L): H 7.734 7.734 7.477 0.257 RESID 166 (V): N 119.429 119.429 121.108 -1.679 RESID 166 (V): HA 3.724 3.724 3.667 0.057 RESID 166 (V): C 176.817 176.817 177.709 -0.892 RESID 166 (V): CA 66.848 66.848 65.826 1.022 RESID 166 (V): CB 29.370 29.370 30.516 -1.146 RESID 166 (V): H 7.330 7.330 7.869 -0.539 RESID 167 (S): N 110.701 110.701 114.784 -4.083 RESID 167 (S): C 176.737 176.737 176.267 0.470 RESID 167 (S): CA 60.215 60.215 61.404 -1.189 RESID 167 (S): CB 61.654 61.654 63.054 -1.400 RESID 167 (S): H 8.124 8.124 8.093 0.031 RESID 168 (R): N 122.947 122.947 121.560 1.387 RESID 168 (R): HA 3.686 3.686 3.672 0.014 RESID 168 (R): C 175.439 175.439 178.377 -2.938 RESID 168 (R): CA 57.898 57.898 58.987 -1.089 RESID 168 (R): CB 28.011 28.011 30.303 -2.292 RESID 168 (R): H 6.597 6.597 7.683 -1.085 RESID 169 (I): N 118.197 118.197 120.035 -1.838 RESID 169 (I): HA 4.057 4.057 3.566 0.491 RESID 169 (I): C 177.779 177.779 177.339 0.440 RESID 169 (I): CA 64.131 64.131 64.293 -0.162 RESID 169 (I): CB 36.961 36.961 38.042 -1.081 RESID 169 (I): H 7.931 7.931 8.490 -0.559 RESID 170 (A): N 119.181 119.181 121.132 -1.951 RESID 170 (A): HA 4.076 4.076 3.975 0.101 RESID 170 (A): C 179.195 179.195 178.747 0.448 RESID 170 (A): CA 53.902 53.902 54.577 -0.675 RESID 170 (A): CB 16.824 16.824 18.267 -1.443 RESID 170 (A): H 7.644 7.644 7.600 0.044 RESID 171 (A): N 120.392 120.392 122.051 -1.659 RESID 171 (A): HA 3.968 3.968 3.931 0.037 RESID 171 (A): C 180.833 180.833 179.711 1.122 RESID 171 (A): CA 54.142 54.142 54.506 -0.364 RESID 171 (A): CB 16.504 16.504 18.100 -1.596 RESID 171 (A): H 7.251 7.251 7.459 -0.208 RESID 172 (W): N 121.353 121.353 117.380 3.973 RESID 172 (W): HA 4.466 4.466 4.368 0.098 RESID 172 (W): C 178.136 178.136 178.614 -0.478 RESID 172 (W): CA 57.019 57.019 58.532 -1.513 RESID 172 (W): CB 27.292 27.292 28.835 -1.543 RESID 172 (W): H 8.942 8.942 7.981 0.961 RESID 173 (M): N 117.231 117.231 119.654 -2.423 RESID 173 (M): HA 4.130 4.130 4.236 -0.106 RESID 173 (M): C 176.158 176.158 178.542 -2.384 RESID 173 (M): CA 60.238 60.238 57.877 2.361 RESID 173 (M): CB 28.833 28.833 31.648 -2.815 RESID 173 (M): H 8.850 8.850 7.535 1.315 RESID 174 (A): N 120.883 120.883 120.721 0.162 RESID 174 (A): HA 4.057 4.057 4.061 -0.004 RESID 174 (A): C 178.875 178.875 180.044 -1.169 RESID 174 (A): CA 54.861 54.861 55.068 -0.207 RESID 174 (A): CB 16.687 16.687 18.322 -1.635 RESID 174 (A): H 8.179 8.179 7.817 0.362 RESID 175 (T): N 116.606 116.606 117.044 -0.438 RESID 175 (T): HA 4.057 4.057 3.972 0.085 RESID 175 (T): C 174.782 174.782 176.885 -2.103 RESID 175 (T): CA 66.209 66.209 67.450 -1.240 RESID 175 (T): CB 68.046 68.046 69.073 -1.028 RESID 175 (T): H 8.533 8.533 7.999 0.534 RESID 176 (Y): N 123.299 123.299 121.407 1.892 RESID 176 (Y): HA 4.130 4.130 4.432 -0.302 RESID 176 (Y): C 179.255 179.255 177.898 1.357 RESID 176 (Y): CA 62.373 62.373 61.891 0.482 RESID 176 (Y): CB 37.863 37.863 38.636 -0.773 RESID 176 (Y): H 8.839 8.839 8.475 0.364 RESID 177 (L): N 119.582 119.582 120.510 -0.928 RESID 177 (L): HA 3.723 3.723 3.976 -0.253 RESID 177 (L): C 177.979 177.979 178.547 -0.568 RESID 177 (L): CA 58.457 58.457 59.004 -0.547 RESID 177 (L): CB 41.276 41.276 42.345 -1.069 RESID 177 (L): H 8.762 8.762 8.950 -0.188 RESID 178 (N): N 117.329 117.329 115.105 2.224 RESID 178 (N): HA 4.224 4.224 4.549 -0.325 RESID 178 (N): C 176.021 176.021 177.224 -1.203 RESID 178 (N): CA 55.843 55.843 55.513 0.330 RESID 178 (N): CB 38.103 38.103 38.678 -0.575 RESID 178 (N): H 8.343 8.343 8.189 0.154 RESID 179 (D): N 115.272 115.272 118.692 -3.420 RESID 179 (D): HA 4.689 4.689 4.438 0.251 RESID 179 (D): C 177.557 177.557 177.367 0.190 RESID 179 (D): CA 55.900 55.900 56.849 -0.949 RESID 179 (D): CB 39.279 39.279 41.129 -1.850 RESID 179 (D): H 8.440 8.440 7.683 0.757 RESID 180 (H): N 111.652 111.652 113.703 -2.051 RESID 180 (H): HA 4.319 4.319 4.792 -0.473 RESID 180 (H): C 175.479 175.479 176.371 -0.892 RESID 180 (H): CA 55.421 55.421 56.902 -1.481 RESID 180 (H): CB 29.609 29.609 33.152 -3.543 RESID 180 (H): H 8.095 8.095 7.860 0.235 RESID 181 (L): N 116.951 116.951 122.338 -5.387 RESID 181 (L): HA 4.346 4.346 4.549 -0.203 RESID 181 (L): C 176.160 176.160 178.095 -1.935 RESID 181 (L): CA 55.021 55.021 56.382 -1.361 RESID 181 (L): CB 41.756 41.756 42.203 -0.447 RESID 181 (L): H 7.203 7.203 8.412 -1.209 RESID 182 (E): N 121.444 121.444 121.328 0.116 RESID 182 (E): HA 4.020 4.020 4.156 -0.136 RESID 182 (E): CA 61.014 61.014 61.587 -0.573 RESID 182 (E): CB 25.956 25.956 28.010 -2.054 RESID 182 (E): H 8.584 8.584 8.222 0.362 RESID 184 (W): N 117.788 117.788 119.917 -2.129 RESID 184 (W): C 179.217 179.217 179.129 0.088 RESID 184 (W): CA 65.672 65.672 60.306 5.366 RESID 184 (W): CB 29.073 29.073 29.598 -0.525 RESID 184 (W): H 7.065 7.065 7.452 -0.387 RESID 185 (I): N 121.986 121.986 118.277 3.709 RESID 185 (I): HA 3.909 3.909 3.605 0.304 RESID 185 (I): C 178.655 178.655 177.839 0.816 RESID 185 (I): CA 65.272 65.272 65.658 -0.386 RESID 185 (I): CB 35.945 35.945 37.742 -1.797 RESID 185 (I): H 8.397 8.397 8.774 -0.377 RESID 186 (Q): N 116.438 116.438 120.046 -3.608 RESID 186 (Q): HA 3.834 3.834 3.770 0.064 RESID 186 (Q): C 179.035 179.035 178.002 1.033 RESID 186 (Q): CA 57.818 57.818 59.339 -1.521 RESID 186 (Q): CB 26.813 26.813 28.687 -1.874 RESID 186 (Q): H 8.363 8.363 7.902 0.461 RESID 187 (E): N 118.723 118.723 118.242 0.481 RESID 187 (E): HA 3.914 3.914 4.070 -0.156 RESID 187 (E): C 176.458 176.458 177.867 -1.409 RESID 187 (E): CA 57.019 57.019 58.940 -1.921 RESID 187 (E): CB 28.411 28.411 29.880 -1.469 RESID 187 (E): H 7.507 7.507 8.531 -1.024 RESID 188 (N): N 116.679 116.679 116.917 -0.238 RESID 188 (N): HA 4.292 4.292 4.785 -0.493 RESID 188 (N): C 173.620 173.620 178.761 -5.141 RESID 188 (N): CA 52.863 52.863 54.921 -2.058 RESID 188 (N): CB 36.721 36.721 38.949 -2.228 RESID 188 (N): H 7.090 7.090 8.246 -1.156 RESID 189 (G): N 104.897 104.897 107.284 -2.387 RESID 189 (G): C 175.658 175.658 174.810 0.848 RESID 189 (G): CA 44.792 44.792 45.651 -0.859 RESID 189 (G): H 7.339 7.339 7.977 -0.638 RESID 190 (G): N 108.267 108.267 109.055 -0.788 RESID 190 (G): C 173.021 173.021 175.316 -2.295 RESID 190 (G): CA 43.354 43.354 45.042 -1.688 RESID 190 (G): H 8.454 8.454 7.586 0.868 RESID 191 (W): N 118.009 118.009 122.422 -4.413 RESID 191 (W): HA 4.319 4.319 4.363 -0.044 RESID 191 (W): C 178.136 178.136 177.567 0.569 RESID 191 (W): CA 59.416 59.416 59.495 -0.079 RESID 191 (W): CB 28.650 28.650 29.362 -0.712 RESID 191 (W): H 8.684 8.684 7.922 0.762 RESID 192 (D): N 117.348 117.348 117.504 -0.156 RESID 192 (D): HA 4.243 4.243 4.408 -0.165 RESID 192 (D): C 179.058 179.058 178.267 0.791 RESID 192 (D): CA 56.859 56.859 57.254 -0.395 RESID 192 (D): CB 39.279 39.279 39.620 -0.341 RESID 192 (D): H 8.843 8.843 8.780 0.063 RESID 193 (T): N 116.159 116.159 110.999 5.160 RESID 193 (T): HA 4.373 4.373 4.400 -0.027 RESID 193 (T): C 174.979 174.979 176.569 -1.590 RESID 193 (T): CA 65.649 65.649 64.711 0.938 RESID 193 (T): CB 67.327 67.327 68.740 -1.413 RESID 193 (T): H 7.442 7.442 7.946 -0.504 RESID 194 (F): N 121.832 121.832 121.281 0.551 RESID 194 (F): HA 4.280 4.280 4.739 -0.459 RESID 194 (F): C 176.418 176.418 177.295 -0.877 RESID 194 (F): CA 61.014 61.014 60.431 0.583 RESID 194 (F): CB 36.881 36.881 39.190 -2.309 RESID 194 (F): H 6.528 6.528 8.144 -1.616 RESID 195 (V): N 117.028 117.028 117.708 -0.680 RESID 195 (V): HA 3.724 3.724 3.796 -0.072 RESID 195 (V): C 178.078 178.078 177.918 0.160 RESID 195 (V): CA 65.752 65.752 65.862 -0.110 RESID 195 (V): CB 30.488 30.488 31.564 -1.076 RESID 195 (V): H 7.765 7.765 7.849 -0.084 RESID 196 (E): N 120.188 120.188 117.456 2.732 RESID 196 (E): HA 3.968 3.968 4.195 -0.227 RESID 196 (E): C 177.976 177.976 177.615 0.361 RESID 196 (E): CA 58.320 58.320 58.022 0.298 RESID 196 (E): CB 28.673 28.673 29.999 -1.326 RESID 196 (E): H 7.489 7.489 7.968 -0.479 RESID 197 (L): N 117.167 117.167 117.707 -0.540 RESID 197 (L): HA 3.833 3.833 4.174 -0.341 RESID 197 (L): C 178.376 178.376 176.152 2.224 RESID 197 (L): CA 55.900 55.900 55.761 0.139 RESID 197 (L): CB 42.395 42.395 40.718 1.677 RESID 197 (L): H 7.585 7.585 7.695 -0.110 RESID 198 (Y): N 115.527 115.527 118.861 -3.334 RESID 198 (Y): HA 4.184 4.184 4.228 -0.044 RESID 198 (Y): C 176.577 176.577 175.847 0.730 RESID 198 (Y): CA 58.377 58.377 59.607 -1.230 RESID 198 (Y): CB 37.521 37.521 38.858 -1.337 RESID 198 (Y): H 8.076 8.076 8.179 -0.103 RESID 199 (G): N 108.390 108.390 102.653 5.737 RESID 199 (G): C 173.640 173.640 173.817 -0.177 RESID 199 (G): CA 44.553 44.553 45.383 -0.829 RESID 199 (G): H 8.051 8.051 7.622 0.429 RESID 200 (N): N 118.395 118.395 116.551 1.844 RESID 200 (N): HA 4.484 4.484 4.216 0.268 RESID 200 (N): C 175.081 175.081 173.895 1.186 RESID 200 (N): CA 52.784 52.784 54.827 -2.043 RESID 200 (N): CB 37.441 37.441 36.505 0.936 RESID 200 (N): H 8.334 8.334 8.315 0.019 RESID 201 (N): N 118.832 118.832 112.036 6.796 RESID 201 (N): HA 4.540 4.540 4.654 -0.114 RESID 201 (N): C 175.239 175.239 174.108 1.131 RESID 201 (N): CA 55.660 55.660 53.318 2.342 RESID 201 (N): CB 37.441 37.441 39.066 -1.625 RESID 201 (N): H 8.368 8.368 8.224 0.144 RESID 202 (A): N 123.342 123.342 123.467 -0.125 RESID 202 (A): HA 4.243 4.243 4.681 -0.438 RESID 202 (A): C 178.056 178.056 176.308 1.748 RESID 202 (A): CA 52.384 52.384 52.089 0.295 RESID 202 (A): CB 17.543 17.543 20.735 -3.192 RESID 202 (A): H 8.096 8.096 8.214 -0.118 RESID 203 (A): N 121.662 121.662 118.489 3.173 RESID 203 (A): HA 4.076 4.076 4.375 -0.299 RESID 203 (A): C 178.056 178.056 175.955 2.101 RESID 203 (A): CA 52.224 52.224 52.504 -0.280 RESID 203 (A): CB 17.303 17.303 19.699 -2.396 RESID 203 (A): H 8.056 8.056 8.138 -0.082 RESID 204 (A): N 122.194 122.194 121.292 0.902 RESID 204 (A): HA 3.968 3.968 4.389 -0.421 RESID 204 (A): C 178.516 178.516 176.484 2.032 RESID 204 (A): CA 52.384 52.384 52.380 0.004 RESID 204 (A): CB 17.303 17.303 19.146 -1.843 RESID 204 (A): H 7.958 7.958 7.915 0.043 RESID 205 (E): N 118.602 118.602 119.697 -1.095 RESID 205 (E): HA 3.995 3.995 4.397 -0.402 RESID 205 (E): C 177.137 177.137 175.822 1.315 RESID 205 (E): CA 56.699 56.699 55.955 0.744 RESID 205 (E): CB 28.411 28.411 30.345 -1.934 RESID 205 (E): H 8.206 8.206 8.088 0.118 RESID 206 (S): N 115.357 115.357 117.228 -1.871 RESID 206 (S): HA 4.184 4.184 4.557 -0.373 RESID 206 (S): C 174.719 174.719 175.463 -0.744 RESID 206 (S): CA 58.377 58.377 60.372 -1.995 RESID 206 (S): CB 62.373 62.373 63.733 -1.361 RESID 206 (S): H 8.052 8.052 8.289 -0.237 RESID 207 (R): N 121.838 121.838 119.572 2.266 RESID 207 (R): HA 4.157 4.157 4.214 -0.057 RESID 207 (R): C 175.978 175.978 175.615 0.363 RESID 207 (R): CA 55.740 55.740 57.137 -1.397 RESID 207 (R): CB 28.571 28.571 30.392 -1.821 RESID 207 (R): H 8.007 8.007 8.129 -0.122 RESID 208 (K): N 121.204 121.204 120.269 0.935 RESID 208 (K): HA 4.211 4.211 4.576 -0.365 RESID 208 (K): C 177.157 177.157 177.149 0.008 RESID 208 (K): CA 56.220 56.220 56.581 -0.361 RESID 208 (K): CB 31.128 31.128 33.387 -2.259 RESID 208 (K): H 8.178 8.178 8.428 -0.250 RESID 209 (G): N 109.526 109.526 110.865 -1.339 RESID 209 (G): C 173.900 173.900 173.691 0.209 RESID 209 (G): CA 44.553 44.553 45.738 -1.185 RESID 209 (G): H 8.347 8.347 8.266 0.081 RESID 210 (Q): N 119.207 119.207 119.164 0.043 RESID 210 (Q): HA 4.157 4.157 4.541 -0.384 RESID 210 (Q): C 176.877 176.877 174.572 2.305 RESID 210 (Q): CA 55.101 55.101 55.558 -0.457 RESID 210 (Q): CB 28.011 28.011 29.880 -1.869 RESID 210 (Q): H 8.060 8.060 7.965 0.095 RESID 211 (E): N 121.114 121.114 121.810 -0.696 RESID 211 (E): HA 4.187 4.187 4.554 -0.367 RESID 211 (E): C 175.741 175.741 176.403 -0.662 RESID 211 (E): CA 56.300 56.300 55.782 0.518 RESID 211 (E): CB 28.913 28.913 30.127 -1.214 RESID 211 (E): H 8.519 8.519 8.555 -0.036 N HA C CA CB H RESID 4 (M): -4.332 -0.529 1.629 -2.059 -4.819 -0.587 RESID 5 (S): 3.164 -0.478 -1.951 -0.871 -2.595 -0.213 RESID 6 (Q): 1.577 -0.021 -1.124 -2.351 0.638 -0.398 RESID 7 (S): 0.310 0.246 -0.549 -4.016 -0.785 -0.257 RESID 8 (N): -0.213 -0.075 -0.344 -1.030 -1.335 -0.243 RESID 9 (R): -0.445 -0.136 -1.583 -0.880 1.261 0.075 RESID 10 (E): -3.428 -0.199 1.225 -0.232 -0.508 0.153 RESID 11 (L): -1.610 0.299 -0.599 -0.835 -1.957 -0.479 RESID 12 (V): -0.906 0.192 -0.806 0.954 -1.090 0.024 RESID 13 (V): -3.951 0.265 1.096 -1.095 -3.101 0.241 RESID 14 (D): -0.115 -0.662 -1.214 1.623 1.412 -0.723 RESID 15 (F): 0.864 -0.027 -0.184 1.180 -0.079 0.474 RESID 16 (L): -3.603 -0.128 -3.230 -0.452 -1.510 1.416 RESID 17 (S): -1.160 0.500 0.119 0.715 -1.603 0.784 RESID 18 (Y): 0.561 -0.149 0.116 -2.638 -2.321 -0.557 RESID 19 (K): 0.578 -0.226 1.003 -3.294 -3.907 0.378 RESID 20 (L): -2.219 -0.077 0.885 -0.300 -2.082 -0.029 RESID 21 (S): 2.758 -0.314 1.772 -0.859 -1.157 -0.061 RESID 22 (Q): 3.125 -0.442 0.020 0.281 -1.810 0.017 RESID 23 (K): -1.370 -0.259 -1.650 -3.450 -3.315 -0.691 RESID 24 (G): 0.074 ----- -0.785 -0.646 ----- -0.815 RESID 25 (Y): -0.029 0.328 0.207 -1.143 2.527 -0.186 RESID 26 (S): 2.203 -0.282 -1.883 -2.045 -0.987 0.150 RESID 27 (W): 3.412 -0.139 -0.412 -1.991 0.872 0.245 RESID 28 (S): -0.940 0.731 1.323 -0.693 0.221 0.768 RESID 29 (Q): -1.343 0.108 1.700 -2.063 -1.472 0.246 RESID 30 (F): -4.783 0.270 -1.508 -4.052 -1.725 -1.850 RESID 31 (S): 0.285 -0.151 -0.337 -1.833 -0.835 -0.087 RESID 32 (D): 4.200 0.201 0.539 -2.303 0.627 -0.003 RESID 33 (V): 5.973 -0.338 0.531 -0.436 -1.761 0.180 RESID 34 (E): 4.683 -0.381 0.187 -1.828 0.074 0.012 RESID 35 (E): -0.810 0.137 -0.945 -0.967 -1.009 -0.558 RESID 36 (N): 3.260 0.062 0.012 -1.300 0.447 -0.406 RESID 37 (R): 2.158 -0.140 -0.278 -0.376 -2.212 0.155 RESID 38 (T): 2.886 -0.178 0.243 0.060 -0.802 -0.149 RESID 39 (E): 2.949 0.123 -0.348 -1.849 -0.733 0.459 RESID 40 (A): 3.160 -0.200 ----- -1.905 -2.054 0.149 RESID 42 (E): -2.357 -0.299 -0.247 -0.248 -1.211 0.624 RESID 43 (G): 1.804 ----- 0.559 -1.332 ----- -0.433 RESID 44 (T): -1.452 -0.451 1.407 -1.145 -0.818 -0.193 RESID 45 (E): 1.182 -0.385 1.524 -0.837 -2.713 0.450 RESID 46 (S): -3.679 -0.467 1.645 -0.537 -1.176 -0.764 RESID 47 (E): 1.571 ----- 1.488 0.059 -2.529 -0.016 RESID 48 (M): 6.831 -0.448 0.153 -0.815 -4.739 0.522 RESID 49 (E): 2.081 0.080 0.334 -1.962 1.342 -0.062 RESID 50 (T): 7.833 -0.347 ----- 0.297 -0.514 0.283 RESID 52 (S): -4.082 -0.311 -0.458 -0.948 -1.741 -0.024 RESID 53 (A): 2.341 -0.399 -0.883 -1.279 -1.753 -0.294 RESID 54 (I): 2.728 0.223 -0.651 -2.280 -0.383 -0.441 RESID 55 (N): 4.205 -0.123 -1.704 -1.129 -1.329 0.254 RESID 56 (G): 2.721 ----- -1.460 -0.808 ----- -0.246 RESID 57 (N): 2.008 -0.027 ----- -3.334 -0.417 0.341 RESID 59 (S): 1.650 -0.164 -0.376 -0.759 0.262 -0.034 RESID 60 (W): 1.195 -0.577 1.974 -0.472 -1.190 -0.621 RESID 61 (H): 7.770 -0.382 0.429 -2.636 -0.069 -0.168 RESID 62 (L): 4.859 0.001 -1.569 -2.966 -0.406 -0.390 RESID 63 (A): 3.040 0.216 2.547 -2.300 -0.332 0.056 RESID 64 (D): 2.062 -0.567 0.779 -0.253 -1.454 0.495 RESID 65 (S): 1.150 -0.233 ----- -0.346 -2.231 0.392 RESID 67 (A): -0.115 -0.207 0.385 -1.266 -2.382 -0.179 RESID 68 (V): 0.566 -0.512 ----- -0.195 1.185 -0.014 RESID 69 (N): -0.455 -0.444 -0.272 -2.236 -1.062 -0.393 RESID 70 (G): 3.308 ----- 4.503 -0.303 ----- 0.314 RESID 71 (A): 3.049 -0.162 -0.857 -0.948 -1.959 0.056 RESID 72 (T): -0.703 0.153 0.571 -1.709 0.230 -0.126 RESID 73 (G): 3.164 ----- 3.869 -0.864 ----- 0.403 RESID 74 (H): 0.148 -0.530 3.080 1.870 -1.188 -0.950 RESID 75 (S): 5.854 -0.171 -0.911 1.367 -1.348 -0.218 RESID 76 (S): -0.702 0.115 1.947 0.108 -2.173 -0.287 RESID 77 (S): 3.750 0.069 2.634 -0.032 -2.490 0.427 RESID 78 (L): 0.976 0.150 2.202 -0.498 -1.493 0.074 RESID 79 (D): -4.233 -0.441 0.995 0.494 -2.290 -0.123 RESID 80 (A): 3.195 -0.292 -2.702 0.240 -2.370 -0.357 RESID 81 (R): -3.844 -0.449 0.639 3.929 0.351 -0.259 RESID 82 (E): 0.589 -0.267 0.349 -0.011 -1.484 -0.303 RESID 83 (V): 0.138 0.263 0.870 -2.152 -1.701 0.099 RESID 84 (I): -1.097 -0.719 ----- -0.086 -3.808 0.179 RESID 86 (M): 5.851 0.111 0.034 -1.181 -1.381 -0.387 RESID 87 (A): 7.257 -0.352 ----- -2.174 -2.793 0.100 RESID 88 (A): -0.795 -0.201 2.952 0.825 -2.883 0.331 RESID 89 (V): 0.283 0.200 -0.251 -4.188 -0.918 -0.585 RESID 90 (K): 4.783 0.036 -1.666 -0.966 -2.973 0.330 RESID 91 (Q): -0.984 -0.144 -3.635 0.646 -3.958 0.443 RESID 92 (A): -5.117 -0.116 0.564 -1.144 -1.504 -1.093 RESID 93 (L): 0.919 -0.034 0.433 1.035 -0.528 1.210 RESID 94 (R): -1.657 0.104 0.044 0.018 -1.627 0.423 RESID 95 (E): -3.052 -0.157 1.300 -1.093 -1.386 -0.185 RESID 96 (A): 1.708 -0.281 1.469 -0.429 -0.676 1.033 RESID 97 (G): 2.310 ----- -0.679 -0.644 ----- 0.596 RESID 98 (D): -0.254 -0.072 0.900 -0.760 -2.389 -0.072 RESID 99 (E): 1.258 0.040 -0.659 -3.882 -1.412 0.221 RESID 100 (F): 1.743 -0.533 1.846 -2.531 -7.712 0.754 RESID 101 (E): -4.838 -0.430 -1.463 -2.198 -1.298 -0.758 RESID 102 (L): -2.695 -0.257 ----- -0.359 -1.660 -0.846 RESID 103 (R): -2.860 0.119 -0.889 0.695 0.904 -0.347 RESID 104 (Y): 1.850 ----- -0.613 -0.565 -3.872 -0.088 RESID 105 (R): -2.118 -0.321 -1.188 -1.437 -2.551 -0.278 RESID 106 (R): 1.761 -0.525 2.069 -2.399 -2.213 0.372 RESID 107 (A): -1.992 -0.289 -0.975 3.369 -1.357 0.307 RESID 108 (F): 2.511 -0.452 -0.008 -0.294 0.448 0.586 RESID 109 (S): 0.302 -0.461 0.679 -2.411 ----- -0.622 RESID 110 (D): -1.749 -0.306 0.676 0.124 -3.095 -0.273 RESID 111 (L): -0.471 -0.005 -1.088 -0.713 -0.159 -0.272 RESID 112 (T): -3.580 0.139 0.399 -1.740 -0.970 0.394 RESID 113 (S): 0.732 -0.244 -0.262 -0.765 -1.011 -0.233 RESID 114 (Q): -0.979 -0.350 -1.511 -0.496 -1.473 0.093 RESID 115 (L): -0.715 -0.292 -0.619 -1.185 -0.187 -0.524 RESID 116 (H): 3.880 -0.027 -0.546 -0.312 0.276 0.504 RESID 117 (I): 2.797 -0.110 0.856 -2.571 -1.815 0.218 RESID 118 (T): -3.987 -0.604 ----- -0.217 -7.612 0.559 RESID 120 (G): 0.881 ----- 3.736 -1.033 ----- 0.584 RESID 121 (T): -1.330 0.115 1.676 -4.888 -5.099 -0.362 RESID 122 (A): -1.185 0.067 -1.019 -1.930 1.519 -0.311 RESID 123 (Y): 0.178 0.748 -0.762 -0.617 -1.318 0.277 RESID 124 (Q): -2.882 0.126 -0.011 -0.344 -1.573 -0.228 RESID 125 (S): -1.657 -0.090 3.316 0.025 -1.976 -0.374 RESID 126 (F): -9.221 0.312 -2.065 0.004 -1.558 -1.484 RESID 127 (E): 0.755 0.064 -1.917 -1.939 -0.271 0.495 RESID 128 (Q): -4.011 -0.251 -0.268 -0.702 -1.744 -0.088 RESID 129 (V): -1.792 -0.024 -0.212 -0.769 -0.418 -0.725 RESID 130 (V): -0.988 0.082 -0.600 -7.076 -0.951 -0.425 RESID 131 (N): -0.941 -0.130 1.527 -1.912 -2.061 0.289 RESID 132 (E): -0.249 -0.300 -0.371 -0.633 -2.528 -0.456 RESID 133 (L): 1.258 -0.099 0.175 -0.133 -2.011 -0.193 RESID 134 (F): -3.948 -0.764 0.123 0.859 -1.224 -1.235 RESID 135 (R): 2.868 -0.364 0.032 0.589 -2.217 -0.358 RESID 136 (D): 2.355 0.021 -1.347 -0.399 -3.203 0.239 RESID 137 (G): -0.134 ----- 0.344 -1.795 ----- -0.659 RESID 138 (V): -1.176 0.249 1.135 0.375 -1.114 0.343 RESID 139 (N): -7.815 -0.844 -1.158 -0.528 -2.825 -2.025 RESID 140 (W): -3.092 0.086 -0.333 -1.038 0.492 -0.249 RESID 141 (G): 0.380 ----- 1.000 0.035 ----- 0.007 RESID 142 (R): -0.851 -0.054 -1.069 -0.571 -0.402 0.425 RESID 143 (I): 0.224 0.334 0.665 2.072 -1.464 -0.771 RESID 144 (V): 1.977 0.320 -0.404 1.123 -0.399 0.361 RESID 145 (A): -1.738 0.014 -1.097 -0.272 -0.855 0.142 RESID 146 (F): 0.658 0.421 -0.180 -1.391 -0.873 0.103 RESID 147 (F): 3.475 -0.559 -0.228 -0.206 2.052 0.459 RESID 148 (S): -2.435 -0.283 0.911 0.759 -0.899 0.972 RESID 149 (F): 4.057 -0.715 -2.060 0.057 -0.885 1.249 RESID 150 (G): -1.384 ----- 0.196 0.259 ----- -0.736 RESID 151 (G): -1.241 ----- -0.930 1.537 ----- 0.173 RESID 152 (A): 2.300 -0.483 -0.069 0.364 -2.006 -0.004 RESID 153 (L): -1.188 -0.440 1.723 -1.940 -2.328 0.235 RESID 154 (C): 0.404 -0.271 ----- 2.157 -1.173 -0.001 RESID 155 (V): -4.215 0.198 -0.049 -0.324 -1.224 0.030 RESID 156 (E): 0.299 -0.206 -0.491 -1.543 -2.227 -0.125 RESID 157 (S): -2.318 ----- -1.421 0.941 -1.826 -0.223 RESID 158 (V): 0.281 -0.091 3.096 0.648 -2.304 -0.609 RESID 159 (D): 5.962 -0.332 0.331 0.464 -1.033 0.586 RESID 160 (K): -1.322 -0.169 -2.192 -2.656 -3.692 0.166 RESID 161 (E): -1.202 -0.503 0.979 -0.557 -6.704 0.051 RESID 162 (M): 3.367 -0.375 1.754 -4.722 -1.945 0.691 RESID 163 (Q): -1.049 -0.187 -0.166 0.480 -2.387 0.064 RESID 164 (V): -0.742 0.115 -1.139 -3.030 -1.499 -0.208 RESID 165 (L): 3.414 -0.617 -2.844 0.055 -4.319 0.257 RESID 166 (V): -1.679 0.057 -0.892 1.022 -1.146 -0.539 RESID 167 (S): -4.083 ----- 0.470 -1.189 -1.400 0.031 RESID 168 (R): 1.387 0.014 -2.938 -1.089 -2.292 -1.085 RESID 169 (I): -1.838 0.491 0.440 -0.162 -1.081 -0.559 RESID 170 (A): -1.951 0.101 0.448 -0.675 -1.443 0.044 RESID 171 (A): -1.659 0.037 1.122 -0.364 -1.596 -0.208 RESID 172 (W): 3.973 0.098 -0.478 -1.513 -1.543 0.961 RESID 173 (M): -2.423 -0.106 -2.384 2.361 -2.815 1.315 RESID 174 (A): 0.162 -0.004 -1.169 -0.207 -1.635 0.362 RESID 175 (T): -0.438 0.085 -2.103 -1.240 -1.028 0.534 RESID 176 (Y): 1.892 -0.302 1.357 0.482 -0.773 0.364 RESID 177 (L): -0.928 -0.253 -0.568 -0.547 -1.069 -0.188 RESID 178 (N): 2.224 -0.325 -1.203 0.330 -0.575 0.154 RESID 179 (D): -3.420 0.251 0.190 -0.949 -1.850 0.757 RESID 180 (H): -2.051 -0.473 -0.892 -1.481 -3.543 0.235 RESID 181 (L): -5.387 -0.203 -1.935 -1.361 -0.447 -1.209 RESID 182 (E): 0.116 -0.136 ----- -0.573 -2.054 0.362 RESID 184 (W): -2.129 ----- 0.088 5.366 -0.525 -0.387 RESID 185 (I): 3.709 0.304 0.816 -0.386 -1.797 -0.377 RESID 186 (Q): -3.608 0.064 1.033 -1.521 -1.874 0.461 RESID 187 (E): 0.481 -0.156 -1.409 -1.921 -1.469 -1.024 RESID 188 (N): -0.238 -0.493 -5.141 -2.058 -2.228 -1.156 RESID 189 (G): -2.387 ----- 0.848 -0.859 ----- -0.638 RESID 190 (G): -0.788 ----- -2.295 -1.688 ----- 0.868 RESID 191 (W): -4.413 -0.044 0.569 -0.079 -0.712 0.762 RESID 192 (D): -0.156 -0.165 0.791 -0.395 -0.341 0.063 RESID 193 (T): 5.160 -0.027 -1.590 0.938 -1.413 -0.504 RESID 194 (F): 0.551 -0.459 -0.877 0.583 -2.309 -1.616 RESID 195 (V): -0.680 -0.072 0.160 -0.110 -1.076 -0.084 RESID 196 (E): 2.732 -0.227 0.361 0.298 -1.326 -0.479 RESID 197 (L): -0.540 -0.341 2.224 0.139 1.677 -0.110 RESID 198 (Y): -3.334 -0.044 0.730 -1.230 -1.337 -0.103 RESID 199 (G): 5.737 ----- -0.177 -0.829 ----- 0.429 RESID 200 (N): 1.844 0.268 1.186 -2.043 0.936 0.019 RESID 201 (N): 6.796 -0.114 1.131 2.342 -1.625 0.144 RESID 202 (A): -0.125 -0.438 1.748 0.295 -3.192 -0.118 RESID 203 (A): 3.173 -0.299 2.101 -0.280 -2.396 -0.082 RESID 204 (A): 0.902 -0.421 2.032 0.004 -1.843 0.043 RESID 205 (E): -1.095 -0.402 1.315 0.744 -1.934 0.118 RESID 206 (S): -1.871 -0.373 -0.744 -1.995 -1.361 -0.237 RESID 207 (R): 2.266 -0.057 0.363 -1.397 -1.821 -0.122 RESID 208 (K): 0.935 -0.365 0.008 -0.361 -2.259 -0.250 RESID 209 (G): -1.339 ----- 0.209 -1.185 ----- 0.081 RESID 210 (Q): 0.043 -0.384 2.305 -0.457 -1.869 0.095 RESID 211 (E): -0.696 -0.367 -0.662 0.518 -1.214 -0.036 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 202 Average Difference: -0.222 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 211 Average Difference: 0.123 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.428 ppm Count: 190 Average Difference: -0.046 +/- 1.431 ppm DATA CS_STAT_INFO CA RMS: 1.643 ppm Count: 202 Average Difference: 0.730 +/- 1.476 ppm DATA CS_STAT_INFO CB RMS: 2.148 ppm Count: 186 Average Difference: 1.437 +/- 1.601 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 202 Average Difference: 0.048 +/- 0.536 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 117.571 -0.282 RESID 2 (H): CA 56.562 56.562 56.415 0.147 RESID 2 (H): CB 38.023 38.023 28.309 9.713 RESID 2 (H): H 7.364 7.364 8.264 -0.900 RESID 4 (M): N 119.272 119.272 125.220 -5.948 RESID 4 (M): HA 4.120 4.120 4.654 -0.534 RESID 4 (M): C 176.438 176.438 176.975 -0.537 RESID 4 (M): CA 55.341 55.341 56.756 -1.415 RESID 4 (M): CB 29.313 29.313 33.644 -4.331 RESID 4 (M): H 8.114 8.114 8.826 -0.712 RESID 5 (S): N 116.171 116.171 112.083 4.088 RESID 5 (S): HA 4.169 4.169 4.564 -0.395 RESID 5 (S): C 174.320 174.320 173.553 0.767 RESID 5 (S): CA 57.898 57.898 58.318 -0.420 RESID 5 (S): CB 62.533 62.533 63.183 -0.650 RESID 5 (S): H 8.224 8.224 8.622 -0.398 RESID 6 (Q): N 122.317 122.317 118.482 3.835 RESID 6 (Q): HA 4.224 4.224 4.051 0.173 RESID 6 (Q): C 176.418 176.418 175.296 1.122 RESID 6 (Q): CA 55.900 55.900 56.796 -0.896 RESID 6 (Q): CB 28.810 28.810 27.027 1.782 RESID 6 (Q): H 8.333 8.333 8.718 -0.385 RESID 7 (S): N 116.584 116.584 112.812 3.772 RESID 7 (S): HA 4.292 4.292 3.808 0.484 RESID 7 (S): C 175.441 175.441 175.688 -0.247 RESID 7 (S): CA 57.681 57.681 61.309 -3.628 RESID 7 (S): CB 61.916 61.916 62.009 -0.093 RESID 7 (S): H 8.221 8.221 8.005 0.216 RESID 8 (N): N 119.382 119.382 119.826 -0.444 RESID 8 (N): HA 4.508 4.508 4.359 0.149 RESID 8 (N): C 177.259 177.259 177.303 -0.044 RESID 8 (N): CA 55.284 55.284 55.872 -0.588 RESID 8 (N): CB 36.664 36.664 37.526 -0.862 RESID 8 (N): H 8.388 8.388 8.524 -0.137 RESID 9 (R): N 119.216 119.216 119.950 -0.734 RESID 9 (R): HA 3.865 3.865 4.219 -0.354 RESID 9 (R): C 176.817 176.817 178.211 -1.394 RESID 9 (R): CA 58.879 58.879 58.878 0.001 RESID 9 (R): CB 31.310 31.310 29.759 1.551 RESID 9 (R): H 7.814 7.814 8.103 -0.289 RESID 10 (E): N 117.009 117.009 120.770 -3.761 RESID 10 (E): HA 3.833 3.833 4.101 -0.268 RESID 10 (E): C 179.475 179.475 178.893 0.582 RESID 10 (E): CA 58.800 58.800 59.355 -0.555 RESID 10 (E): CB 28.993 28.993 29.835 -0.842 RESID 10 (E): H 7.959 7.959 8.295 -0.336 RESID 11 (L): N 119.956 119.956 118.622 1.334 RESID 11 (L): HA 4.132 4.132 4.140 -0.008 RESID 11 (L): C 178.096 178.096 178.344 -0.248 RESID 11 (L): CA 57.201 57.201 58.486 -1.286 RESID 11 (L): CB 39.918 39.918 41.491 -1.573 RESID 11 (L): H 7.806 7.806 8.335 -0.529 RESID 12 (V): N 117.702 117.702 119.930 -2.228 RESID 12 (V): HA 3.667 3.667 3.841 -0.174 RESID 12 (V): C 176.997 176.997 178.116 -1.119 RESID 12 (V): CA 67.088 67.088 66.797 0.291 RESID 12 (V): CB 30.968 30.968 31.972 -1.004 RESID 12 (V): H 7.690 7.690 7.542 0.148 RESID 13 (V): N 116.390 116.390 116.309 0.081 RESID 13 (V): HA 3.779 3.779 3.792 -0.013 RESID 13 (V): C 178.416 178.416 177.539 0.877 RESID 13 (V): CA 65.912 65.912 66.387 -0.475 RESID 13 (V): CB 28.593 28.593 31.025 -2.432 RESID 13 (V): H 8.238 8.238 7.931 0.307 RESID 14 (D): N 120.318 120.318 122.074 -1.756 RESID 14 (D): HA 3.872 3.872 4.560 -0.688 RESID 14 (D): C 177.040 177.040 178.612 -1.572 RESID 14 (D): CA 57.978 57.978 58.003 -0.025 RESID 14 (D): CB 42.258 42.258 40.590 1.668 RESID 14 (D): H 7.954 7.954 7.990 -0.036 RESID 15 (F): N 119.817 119.817 120.228 -0.411 RESID 15 (F): HA 4.150 4.150 4.290 -0.140 RESID 15 (F): C 177.876 177.876 178.124 -0.248 RESID 15 (F): CA 62.475 62.475 62.187 0.288 RESID 15 (F): CB 38.582 38.582 39.032 -0.450 RESID 15 (F): H 8.293 8.293 8.330 -0.037 RESID 16 (L): N 116.294 116.294 120.449 -4.155 RESID 16 (L): HA 3.816 3.816 4.029 -0.213 RESID 16 (L): C 175.618 175.618 179.136 -3.518 RESID 16 (L): CA 57.578 57.578 58.053 -0.476 RESID 16 (L): CB 40.340 40.340 41.870 -1.530 RESID 16 (L): H 8.736 8.736 7.847 0.889 RESID 17 (S): N 113.580 113.580 114.771 -1.191 RESID 17 (S): HA 3.771 3.771 4.289 -0.518 RESID 17 (S): C 176.980 176.980 176.967 0.013 RESID 17 (S): CA 61.654 61.654 61.739 -0.085 RESID 17 (S): CB 60.854 60.854 63.404 -2.550 RESID 17 (S): H 8.352 8.352 8.069 0.283 RESID 18 (Y): N 124.508 124.508 123.127 1.381 RESID 18 (Y): HA 4.184 4.184 4.371 -0.187 RESID 18 (Y): C 177.996 177.996 178.357 -0.361 RESID 18 (Y): CA 59.279 59.279 61.718 -2.438 RESID 18 (Y): CB 36.345 36.345 38.581 -2.236 RESID 18 (Y): H 8.192 8.192 9.030 -0.838 RESID 19 (K): N 119.766 119.766 119.730 0.036 RESID 19 (K): HA 3.742 3.742 4.246 -0.504 RESID 19 (K): C 179.974 179.974 179.332 0.642 RESID 19 (K): CA 56.083 56.083 58.273 -2.190 RESID 19 (K): CB 28.650 28.650 32.202 -3.552 RESID 19 (K): H 8.224 8.224 7.894 0.330 RESID 20 (L): N 118.032 118.032 120.071 -2.039 RESID 20 (L): HA 3.968 3.968 4.033 -0.065 RESID 20 (L): C 179.654 179.654 178.598 1.056 RESID 20 (L): CA 57.978 57.978 58.186 -0.208 RESID 20 (L): CB 39.438 39.438 41.580 -2.142 RESID 20 (L): H 8.538 8.538 8.922 -0.384 RESID 21 (S): N 117.253 117.253 114.589 2.664 RESID 21 (S): HA 4.292 4.292 4.329 -0.037 RESID 21 (S): C 178.356 178.356 176.751 1.605 RESID 21 (S): CA 60.375 60.375 61.156 -0.781 RESID 21 (S): CB 61.836 61.836 62.645 -0.809 RESID 21 (S): H 8.265 8.265 8.280 -0.015 RESID 22 (Q): N 122.555 122.555 119.614 2.941 RESID 22 (Q): HA 3.806 3.806 4.327 -0.521 RESID 22 (Q): C 176.997 176.997 177.000 -0.003 RESID 22 (Q): CA 57.578 57.578 58.077 -0.499 RESID 22 (Q): CB 27.132 27.132 28.729 -1.597 RESID 22 (Q): H 7.614 7.614 7.700 -0.086 RESID 23 (K): N 116.070 116.070 118.095 -2.025 RESID 23 (K): HA 4.238 4.238 4.557 -0.319 RESID 23 (K): C 175.419 175.419 177.606 -2.187 RESID 23 (K): CA 52.943 52.943 56.349 -3.406 RESID 23 (K): CB 31.048 31.048 33.812 -2.764 RESID 23 (K): H 7.149 7.149 7.703 -0.554 RESID 24 (G): N 105.373 105.373 105.823 -0.450 RESID 24 (G): C 173.680 173.680 174.232 -0.552 RESID 24 (G): CA 44.313 44.313 44.738 -0.425 RESID 24 (G): H 7.510 7.510 8.243 -0.733 RESID 25 (Y): N 119.630 119.630 118.897 0.733 RESID 25 (Y): HA 4.447 4.447 4.183 0.264 RESID 25 (Y): C 174.779 174.779 174.708 0.071 RESID 25 (Y): CA 57.761 57.761 58.887 -1.126 RESID 25 (Y): CB 39.301 39.301 36.656 2.645 RESID 25 (Y): H 7.811 7.811 7.684 0.127 RESID 26 (S): N 115.692 115.692 115.702 -0.010 RESID 26 (S): HA 4.184 4.184 4.344 -0.160 RESID 26 (S): C 173.860 173.860 174.551 -0.691 RESID 26 (S): CA 56.083 56.083 58.527 -2.444 RESID 26 (S): CB 63.275 63.275 63.870 -0.595 RESID 26 (S): H 8.465 8.465 8.065 0.400 RESID 27 (W): N 126.635 126.635 124.509 2.126 RESID 27 (W): HA 4.211 4.211 4.556 -0.345 RESID 27 (W): C 176.278 176.278 176.986 -0.708 RESID 27 (W): CA 58.400 58.400 61.345 -2.945 RESID 27 (W): CB 29.210 29.210 29.829 -0.619 RESID 27 (W): H 8.784 8.784 8.858 -0.074 RESID 28 (S): N 113.615 113.615 113.520 0.095 RESID 28 (S): HA 4.238 4.238 3.956 0.282 RESID 28 (S): C 177.719 177.719 176.421 1.298 RESID 28 (S): CA 58.640 58.640 60.748 -2.108 RESID 28 (S): CB 61.996 61.996 62.679 -0.683 RESID 28 (S): H 8.060 8.060 8.457 -0.397 RESID 29 (Q): N 119.782 119.782 120.724 -0.942 RESID 29 (Q): HA 4.147 4.147 3.968 0.179 RESID 29 (Q): C 179.435 179.435 178.375 1.060 RESID 29 (Q): CA 56.379 56.379 58.370 -1.991 RESID 29 (Q): CB 27.235 27.235 28.690 -1.455 RESID 29 (Q): H 7.335 7.335 7.411 -0.076 RESID 30 (F): N 114.022 114.022 118.803 -4.781 RESID 30 (F): HA 4.633 4.633 4.091 0.542 RESID 30 (F): C 175.141 175.141 175.632 -0.491 RESID 30 (F): CA 56.163 56.163 59.456 -3.293 RESID 30 (F): CB 37.840 37.840 38.468 -0.628 RESID 30 (F): H 6.758 6.758 7.692 -0.934 RESID 31 (S): N 114.591 114.591 110.880 3.711 RESID 31 (S): HA 4.238 4.238 3.968 0.270 RESID 31 (S): C 173.660 173.660 173.629 0.031 RESID 31 (S): CA 57.841 57.841 59.476 -1.635 RESID 31 (S): CB 63.275 63.275 61.669 1.606 RESID 31 (S): H 7.464 7.464 7.785 -0.321 RESID 32 (D): N 122.131 122.131 117.495 4.636 RESID 32 (D): HA 4.466 4.466 3.506 0.960 RESID 32 (D): C 175.938 175.938 175.416 0.522 RESID 32 (D): CA 53.446 53.446 55.064 -1.618 RESID 32 (D): CB 39.701 39.701 40.089 -0.388 RESID 32 (D): H 8.223 8.223 7.379 0.844 RESID 33 (V): N 118.757 118.757 119.301 -0.544 RESID 33 (V): HA 3.860 3.860 3.982 -0.122 RESID 33 (V): C 176.001 176.001 177.249 -1.248 RESID 33 (V): CA 61.574 61.574 63.343 -1.769 RESID 33 (V): CB 31.310 31.310 32.758 -1.448 RESID 33 (V): H 7.819 7.819 7.139 0.680 RESID 34 (E): N 123.761 123.761 119.511 4.250 RESID 34 (E): HA 3.919 3.919 3.730 0.189 RESID 34 (E): C 176.340 176.340 175.119 1.221 RESID 34 (E): CA 55.523 55.523 57.152 -1.629 RESID 34 (E): CB 28.993 28.993 28.451 0.542 RESID 34 (E): H 8.310 8.310 8.333 -0.023 RESID 35 (E): N 121.432 121.432 120.618 0.814 RESID 35 (E): HA 4.224 4.224 4.478 -0.254 RESID 35 (E): C 175.838 175.838 175.607 0.231 RESID 35 (E): CA 56.163 56.163 55.788 0.375 RESID 35 (E): CB 28.913 28.913 29.890 -0.977 RESID 35 (E): H 8.026 8.026 8.389 -0.363 RESID 36 (N): N 119.135 119.135 119.952 -0.817 RESID 36 (N): HA 4.481 4.481 4.624 -0.143 RESID 36 (N): C 174.719 174.719 175.951 -1.232 RESID 36 (N): CA 52.704 52.704 54.035 -1.331 RESID 36 (N): CB 37.680 37.680 39.281 -1.601 RESID 36 (N): H 8.364 8.364 8.494 -0.130 RESID 37 (R): N 121.686 121.686 118.003 3.683 RESID 37 (R): HA 4.410 4.410 4.063 0.347 RESID 37 (R): C 176.158 176.158 175.635 0.523 RESID 37 (R): CA 55.261 55.261 57.395 -2.134 RESID 37 (R): CB 29.290 29.290 30.131 -0.841 RESID 37 (R): H 8.192 8.192 8.347 -0.155 RESID 38 (T): N 115.736 115.736 114.568 1.168 RESID 38 (T): HA 4.206 4.206 4.497 -0.291 RESID 38 (T): C 174.120 174.120 174.550 -0.430 RESID 38 (T): CA 61.254 61.254 62.832 -1.578 RESID 38 (T): CB 68.686 68.686 68.575 0.111 RESID 38 (T): H 8.167 8.167 8.586 -0.419 RESID 39 (E): N 123.072 123.072 120.524 2.548 RESID 39 (E): HA 4.103 4.103 4.528 -0.425 RESID 39 (E): C 175.359 175.359 175.361 -0.002 RESID 39 (E): CA 55.341 55.341 55.751 -0.409 RESID 39 (E): CB 29.050 29.050 29.855 -0.805 RESID 39 (E): H 8.292 8.292 7.836 0.456 RESID 40 (A): N 126.162 126.162 124.388 1.774 RESID 40 (A): HA 4.169 4.169 4.654 -0.485 RESID 40 (A): CA 49.587 49.587 49.768 -0.181 RESID 40 (A): CB 16.824 16.824 18.679 -1.855 RESID 40 (A): H 8.253 8.253 7.968 0.285 RESID 42 (E): N 121.009 121.009 117.777 3.232 RESID 42 (E): HA 4.049 4.049 4.115 -0.066 RESID 42 (E): C 176.857 176.857 175.996 0.861 RESID 42 (E): CA 56.322 56.322 56.874 -0.552 RESID 42 (E): CB 29.233 29.233 30.057 -0.824 RESID 42 (E): H 8.447 8.447 7.957 0.490 RESID 43 (G): N 110.039 110.039 108.081 1.958 RESID 43 (G): C 174.180 174.180 174.996 -0.816 RESID 43 (G): CA 44.496 44.496 45.333 -0.837 RESID 43 (G): H 8.406 8.406 8.590 -0.184 RESID 44 (T): N 113.014 113.014 115.979 -2.965 RESID 44 (T): HA 4.130 4.130 4.104 0.026 RESID 44 (T): C 174.599 174.599 175.140 -0.541 RESID 44 (T): CA 61.174 61.174 63.672 -2.498 RESID 44 (T): CB 68.766 68.766 68.946 -0.180 RESID 44 (T): H 7.952 7.952 8.609 -0.657 RESID 45 (E): N 122.904 122.904 120.850 2.054 RESID 45 (E): HA 4.157 4.157 4.039 0.118 RESID 45 (E): C 177.119 177.119 176.327 0.792 RESID 45 (E): CA 56.140 56.140 56.115 0.025 RESID 45 (E): CB 28.571 28.571 29.745 -1.174 RESID 45 (E): H 8.524 8.524 8.282 0.242 RESID 46 (S): N 115.236 115.236 118.457 -3.221 RESID 46 (S): HA 4.120 4.120 4.228 -0.108 RESID 46 (S): C 176.320 176.320 175.016 1.304 RESID 46 (S): CA 58.240 58.240 60.385 -2.145 RESID 46 (S): CB 62.236 62.236 63.668 -1.432 RESID 46 (S): H 8.053 8.053 8.612 -0.559 RESID 47 (E): N 122.899 122.899 118.633 4.266 RESID 47 (E): C 177.319 177.319 176.592 0.727 RESID 47 (E): CA 56.882 56.882 57.716 -0.834 RESID 47 (E): CB 27.155 27.155 30.823 -3.668 RESID 47 (E): H 8.455 8.455 8.071 0.384 RESID 48 (M): N 119.852 119.852 115.621 4.231 RESID 48 (M): HA 4.076 4.076 4.737 -0.661 RESID 48 (M): C 176.280 176.280 174.829 1.451 RESID 48 (M): CA 55.204 55.204 56.327 -1.123 RESID 48 (M): CB 28.993 28.993 34.820 -5.827 RESID 48 (M): H 8.112 8.112 8.000 0.112 RESID 49 (E): N 121.542 121.542 119.862 1.680 RESID 49 (E): HA 4.049 4.049 4.442 -0.393 RESID 49 (E): C 175.978 175.978 175.321 0.657 RESID 49 (E): CA 55.843 55.843 57.196 -1.353 RESID 49 (E): CB 28.970 28.970 30.225 -1.255 RESID 49 (E): H 8.318 8.318 8.134 0.184 RESID 50 (T): N 117.711 117.711 114.007 3.704 RESID 50 (T): HA 4.400 4.400 4.691 -0.291 RESID 50 (T): CA 58.959 58.959 58.627 0.332 RESID 50 (T): CB 68.606 68.606 69.772 -1.166 RESID 50 (T): H 8.161 8.161 7.732 0.429 RESID 52 (S): N 115.578 115.578 109.826 5.752 RESID 52 (S): HA 4.206 4.206 4.468 -0.262 RESID 52 (S): C 174.200 174.200 173.219 0.981 RESID 52 (S): CA 57.818 57.818 59.014 -1.196 RESID 52 (S): CB 62.613 62.613 63.183 -0.570 RESID 52 (S): H 8.273 8.273 7.925 0.348 RESID 53 (A): N 125.481 125.481 122.603 2.878 RESID 53 (A): HA 4.130 4.130 4.625 -0.495 RESID 53 (A): C 177.676 177.676 176.331 1.345 RESID 53 (A): CA 51.665 51.665 51.904 -0.238 RESID 53 (A): CB 17.783 17.783 19.430 -1.647 RESID 53 (A): H 8.198 8.198 8.197 0.001 RESID 54 (I): N 118.559 118.559 117.881 0.678 RESID 54 (I): HA 4.002 4.002 3.735 0.267 RESID 54 (I): C 175.861 175.861 175.379 0.482 RESID 54 (I): CA 61.494 61.494 62.201 -0.707 RESID 54 (I): CB 37.304 37.304 36.119 1.185 RESID 54 (I): H 7.931 7.931 8.026 -0.095 RESID 55 (N): N 121.305 121.305 119.399 1.906 RESID 55 (N): HA 4.603 4.603 4.764 -0.161 RESID 55 (N): C 175.159 175.159 175.562 -0.403 RESID 55 (N): CA 52.646 52.646 53.291 -0.645 RESID 55 (N): CB 37.783 37.783 39.171 -1.388 RESID 55 (N): H 8.354 8.354 8.751 -0.397 RESID 56 (G): N 108.575 108.575 108.328 0.247 RESID 56 (G): C 173.083 173.083 174.161 -1.078 RESID 56 (G): CA 44.393 44.393 45.690 -1.297 RESID 56 (G): H 8.135 8.135 8.368 -0.233 RESID 57 (N): N 118.964 118.964 115.573 3.391 RESID 57 (N): HA 4.577 4.577 4.297 0.280 RESID 57 (N): CA 50.249 50.249 53.707 -3.458 RESID 57 (N): CB 36.824 36.824 37.996 -1.172 RESID 57 (N): H 8.023 8.023 7.916 0.107 RESID 59 (S): N 114.705 114.705 116.541 -1.836 RESID 59 (S): HA 4.130 4.130 4.123 0.007 RESID 59 (S): C 174.182 174.182 174.303 -0.121 RESID 59 (S): CA 58.217 58.217 59.085 -0.868 RESID 59 (S): CB 62.133 62.133 63.550 -1.417 RESID 59 (S): H 8.199 8.199 8.046 0.153 RESID 60 (W): N 121.696 121.696 117.900 3.796 RESID 60 (W): HA 4.174 4.174 4.431 -0.257 RESID 60 (W): C 177.557 177.557 176.602 0.955 RESID 60 (W): CA 56.482 56.482 57.373 -0.891 RESID 60 (W): CB 28.274 28.274 26.691 1.583 RESID 60 (W): H 7.732 7.732 8.423 -0.691 RESID 61 (H): N 126.461 126.461 118.069 8.392 RESID 61 (H): HA 4.094 4.094 4.534 -0.440 RESID 61 (H): C 177.557 177.557 176.190 1.367 RESID 61 (H): CA 56.379 56.379 57.876 -1.497 RESID 61 (H): CB 30.032 30.032 30.080 -0.048 RESID 61 (H): H 7.869 7.869 8.417 -0.548 RESID 62 (L): N 122.899 122.899 119.320 3.579 RESID 62 (L): HA 4.262 4.262 4.382 -0.120 RESID 62 (L): C 176.717 176.717 175.787 0.930 RESID 62 (L): CA 53.982 53.982 54.063 -0.081 RESID 62 (L): CB 40.477 40.477 41.323 -0.846 RESID 62 (L): H 7.804 7.804 8.057 -0.253 RESID 63 (A): N 123.773 123.773 122.076 1.697 RESID 63 (A): HA 4.049 4.049 4.115 -0.066 RESID 63 (A): C 179.954 179.954 176.195 3.759 RESID 63 (A): CA 51.448 51.448 52.809 -1.361 RESID 63 (A): CB 17.383 17.383 19.088 -1.705 RESID 63 (A): H 8.087 8.087 7.442 0.645 RESID 64 (D): N 118.510 118.510 119.811 -1.301 RESID 64 (D): HA 4.080 4.080 4.786 -0.706 RESID 64 (D): C 175.601 175.601 175.246 0.355 RESID 64 (D): CA 53.366 53.366 54.237 -0.871 RESID 64 (D): CB 39.941 39.941 40.856 -0.915 RESID 64 (D): H 8.091 8.091 8.492 -0.401 RESID 65 (S): N 116.189 116.189 114.534 1.655 RESID 65 (S): HA 4.576 4.576 5.014 -0.438 RESID 65 (S): CA 55.443 55.443 56.922 -1.479 RESID 65 (S): CB 62.396 62.396 64.072 -1.676 RESID 65 (S): H 7.978 7.978 7.979 -0.001 RESID 67 (A): N 123.399 123.399 121.664 1.735 RESID 67 (A): HA 4.200 4.200 4.382 -0.182 RESID 67 (A): C 177.579 177.579 177.799 -0.220 RESID 67 (A): CA 51.528 51.528 51.501 0.027 RESID 67 (A): CB 17.566 17.566 18.502 -0.936 RESID 67 (A): H 8.173 8.173 8.270 -0.097 RESID 68 (V): N 118.835 118.835 120.641 -1.806 RESID 68 (V): HA 3.798 3.798 3.862 -0.064 RESID 68 (V): CA 61.037 61.037 63.535 -2.498 RESID 68 (V): CB 31.310 31.310 31.977 -0.667 RESID 68 (V): H 7.927 7.927 7.638 0.289 RESID 69 (N): N 121.197 121.197 117.755 3.442 RESID 69 (N): HA 4.026 4.026 4.535 -0.509 RESID 69 (N): C 175.399 175.399 175.228 0.171 RESID 69 (N): CA 52.726 52.726 53.875 -1.149 RESID 69 (N): CB 37.783 37.783 37.984 -0.201 RESID 69 (N): H 8.353 8.353 8.357 -0.004 RESID 70 (G): N 109.223 109.223 107.935 1.288 RESID 70 (G): C 177.057 177.057 173.240 3.817 RESID 70 (G): CA 44.553 44.553 44.431 0.122 RESID 70 (G): H 8.248 8.248 8.364 -0.116 RESID 71 (A): N 123.297 123.297 125.854 -2.557 RESID 71 (A): HA 4.187 4.187 4.600 -0.413 RESID 71 (A): C 175.459 175.459 177.323 -1.864 RESID 71 (A): CA 51.767 51.767 51.617 0.150 RESID 71 (A): CB 17.543 17.543 19.445 -1.902 RESID 71 (A): H 8.065 8.065 8.208 -0.143 RESID 72 (T): N 112.143 112.143 112.227 -0.084 RESID 72 (T): HA 4.228 4.228 3.920 0.308 RESID 72 (T): C 174.999 174.999 174.190 0.809 RESID 72 (T): CA 61.094 61.094 62.076 -0.982 RESID 72 (T): CB 68.766 68.766 68.892 -0.126 RESID 72 (T): H 8.024 8.024 7.680 0.344 RESID 73 (G): N 110.365 110.365 108.739 1.626 RESID 73 (G): C 177.297 177.297 172.938 4.359 RESID 73 (G): CA 44.473 44.473 44.629 -0.156 RESID 73 (G): H 8.235 8.235 8.376 -0.141 RESID 74 (H): N 117.513 117.513 120.434 -2.921 RESID 74 (H): HA 3.771 3.771 4.859 -1.087 RESID 74 (H): C 177.539 177.539 175.249 2.290 RESID 74 (H): CA 58.959 58.959 56.311 2.648 RESID 74 (H): CB 27.155 27.155 30.735 -3.580 RESID 74 (H): H 7.853 7.853 8.243 -0.390 RESID 75 (S): N 116.469 116.469 114.768 1.701 RESID 75 (S): HA 4.184 4.184 4.647 -0.463 RESID 75 (S): C 174.442 174.442 174.310 0.132 RESID 75 (S): CA 59.998 59.998 58.366 1.632 RESID 75 (S): CB 62.156 62.156 64.921 -2.765 RESID 75 (S): H 8.171 8.171 8.346 -0.175 RESID 76 (S): N 117.508 117.508 117.720 -0.212 RESID 76 (S): HA 4.400 4.400 4.427 -0.027 RESID 76 (S): C 176.360 176.360 175.865 0.495 RESID 76 (S): CA 60.398 60.398 59.680 0.718 RESID 76 (S): CB 61.676 61.676 63.389 -1.713 RESID 76 (S): H 8.267 8.267 8.106 0.161 RESID 77 (S): N 116.826 116.826 114.979 1.847 RESID 77 (S): HA 4.428 4.428 4.324 0.104 RESID 77 (S): C 174.420 174.420 174.752 -0.332 RESID 77 (S): CA 58.160 58.160 59.016 -0.856 RESID 77 (S): CB 62.156 62.156 63.167 -1.011 RESID 77 (S): H 8.221 8.221 8.088 0.133 RESID 78 (L): N 123.344 123.344 123.259 0.085 RESID 78 (L): HA 4.187 4.187 4.240 -0.053 RESID 78 (L): C 176.960 176.960 176.560 0.400 RESID 78 (L): CA 54.484 54.484 56.342 -1.858 RESID 78 (L): CB 40.877 40.877 41.954 -1.077 RESID 78 (L): H 8.124 8.124 7.545 0.579 RESID 79 (D): N 120.233 120.233 119.916 0.317 RESID 79 (D): HA 4.187 4.187 4.372 -0.185 RESID 79 (D): C 175.698 175.698 174.836 0.862 RESID 79 (D): CA 53.685 53.685 54.824 -1.139 RESID 79 (D): CB 40.260 40.260 40.942 -0.682 RESID 79 (D): H 8.085 8.085 8.242 -0.157 RESID 80 (A): N 124.162 124.162 126.105 -1.943 RESID 80 (A): HA 4.243 4.243 4.472 -0.229 RESID 80 (A): C 174.240 174.240 177.314 -3.074 RESID 80 (A): CA 51.745 51.745 52.020 -0.276 RESID 80 (A): CB 17.783 17.783 20.635 -2.852 RESID 80 (A): H 8.021 8.021 8.072 -0.051 RESID 81 (R): N 118.969 118.969 124.015 -5.046 RESID 81 (R): HA 3.784 3.784 4.459 -0.675 RESID 81 (R): C 175.961 175.961 175.689 0.272 RESID 81 (R): CA 60.398 60.398 56.079 4.319 RESID 81 (R): CB 31.390 31.390 29.086 2.304 RESID 81 (R): H 7.982 7.982 8.618 -0.636 RESID 82 (E): N 121.244 121.244 121.603 -0.359 RESID 82 (E): HA 4.133 4.133 4.565 -0.432 RESID 82 (E): C 175.858 175.858 174.958 0.900 RESID 82 (E): CA 55.843 55.843 55.373 0.469 RESID 82 (E): CB 28.993 28.993 32.878 -3.885 RESID 82 (E): H 8.269 8.269 8.299 -0.030 RESID 83 (V): N 122.640 122.640 116.471 6.169 RESID 83 (V): HA 4.076 4.076 4.457 -0.381 RESID 83 (V): C 176.340 176.340 174.503 1.837 RESID 83 (V): CA 61.197 61.197 60.674 0.523 RESID 83 (V): CB 29.392 29.392 33.540 -4.148 RESID 83 (V): H 8.659 8.659 8.363 0.296 RESID 84 (I): N 125.570 125.570 120.740 4.830 RESID 84 (I): HA 3.953 3.953 4.612 -0.659 RESID 84 (I): CA 57.738 57.738 57.881 -0.143 RESID 84 (I): CB 37.121 37.121 40.354 -3.233 RESID 84 (I): H 8.296 8.296 8.083 0.213 RESID 86 (M): N 121.775 121.775 116.594 5.181 RESID 86 (M): HA 4.130 4.130 4.307 -0.177 RESID 86 (M): C 174.882 174.882 176.818 -1.936 RESID 86 (M): CA 55.580 55.580 57.078 -1.498 RESID 86 (M): CB 28.890 28.890 32.471 -3.582 RESID 86 (M): H 8.269 8.269 8.055 0.214 RESID 87 (A): N 124.741 124.741 119.190 5.551 RESID 87 (A): HA 4.160 4.160 4.297 -0.137 RESID 87 (A): CA 49.850 49.850 53.273 -3.423 RESID 87 (A): CB 17.566 17.566 19.689 -2.123 RESID 87 (A): H 8.091 8.091 7.390 0.701 RESID 88 (A): N 121.374 121.374 120.196 1.178 RESID 88 (A): HA 4.150 4.150 3.915 0.235 RESID 88 (A): C 180.916 180.916 178.774 2.142 RESID 88 (A): CA 52.407 52.407 54.943 -2.535 RESID 88 (A): CB 17.463 17.463 16.862 0.601 RESID 88 (A): H 7.953 7.953 8.118 -0.165 RESID 89 (V): N 119.344 119.344 116.552 2.792 RESID 89 (V): HA 3.999 3.999 3.998 0.001 RESID 89 (V): C 176.857 176.857 177.116 -0.259 RESID 89 (V): CA 61.836 61.836 65.703 -3.867 RESID 89 (V): CB 31.071 31.071 31.116 -0.045 RESID 89 (V): H 8.157 8.157 8.106 0.051 RESID 90 (K): N 121.264 121.264 117.958 3.306 RESID 90 (K): HA 4.147 4.147 4.221 -0.074 RESID 90 (K): C 175.099 175.099 176.229 -1.130 RESID 90 (K): CA 56.083 56.083 56.879 -0.796 RESID 90 (K): CB 28.913 28.913 31.902 -2.989 RESID 90 (K): H 8.521 8.521 7.382 1.139 RESID 91 (Q): N 115.895 115.895 117.999 -2.104 RESID 91 (Q): HA 4.214 4.214 4.371 -0.157 RESID 91 (Q): C 173.740 173.740 176.906 -3.166 RESID 91 (Q): CA 57.921 57.921 57.686 0.235 RESID 91 (Q): CB 27.235 27.235 30.035 -2.800 RESID 91 (Q): H 7.979 7.979 7.475 0.504 RESID 92 (A): N 119.501 119.501 124.107 -4.606 RESID 92 (A): HA 3.999 3.999 4.143 -0.144 RESID 92 (A): C 179.537 179.537 179.323 0.214 RESID 92 (A): CA 54.245 54.245 55.485 -1.240 RESID 92 (A): CB 16.767 16.767 18.633 -1.866 RESID 92 (A): H 7.669 7.669 8.374 -0.705 RESID 93 (L): N 120.335 120.335 118.770 1.565 RESID 93 (L): HA 4.103 4.103 3.959 0.144 RESID 93 (L): C 179.075 179.075 178.857 0.218 RESID 93 (L): CA 57.921 57.921 57.341 0.580 RESID 93 (L): CB 40.557 40.557 41.572 -1.015 RESID 93 (L): H 8.563 8.563 7.535 1.028 RESID 94 (R): N 118.445 118.445 120.269 -1.824 RESID 94 (R): HA 4.057 4.057 4.154 -0.097 RESID 94 (R): C 178.396 178.396 178.358 0.038 RESID 94 (R): CA 59.736 59.736 59.999 -0.263 RESID 94 (R): CB 28.091 28.091 30.196 -2.105 RESID 94 (R): H 8.052 8.052 8.286 -0.234 RESID 95 (E): N 115.889 115.889 119.117 -3.228 RESID 95 (E): HA 3.968 3.968 4.180 -0.212 RESID 95 (E): C 179.794 179.794 178.624 1.170 RESID 95 (E): CA 58.217 58.217 59.182 -0.965 RESID 95 (E): CB 28.091 28.091 29.635 -1.544 RESID 95 (E): H 7.747 7.747 8.322 -0.575 RESID 96 (A): N 122.893 122.893 120.942 1.951 RESID 96 (A): HA 3.972 3.972 4.184 -0.212 RESID 96 (A): C 181.473 181.473 179.281 2.192 RESID 96 (A): CA 54.302 54.302 54.583 -0.281 RESID 96 (A): CB 17.703 17.703 18.538 -0.835 RESID 96 (A): H 8.838 8.838 7.776 1.062 RESID 97 (G): N 108.575 108.575 105.853 2.722 RESID 97 (G): C 174.999 174.999 175.789 -0.790 RESID 97 (G): CA 45.991 45.991 46.430 -0.439 RESID 97 (G): H 9.110 9.110 8.403 0.707 RESID 98 (D): N 122.205 122.205 122.309 -0.104 RESID 98 (D): HA 4.265 4.265 4.500 -0.235 RESID 98 (D): C 178.715 178.715 178.856 -0.141 RESID 98 (D): CA 57.019 57.019 57.445 -0.426 RESID 98 (D): CB 38.479 38.479 40.557 -2.078 RESID 98 (D): H 8.110 8.110 8.574 -0.464 RESID 99 (E): N 120.012 120.012 118.568 1.444 RESID 99 (E): HA 4.169 4.169 4.120 0.049 RESID 99 (E): C 177.259 177.259 177.144 0.115 RESID 99 (E): CA 55.044 55.044 58.913 -3.869 RESID 99 (E): CB 28.491 28.491 29.966 -1.475 RESID 99 (E): H 8.116 8.116 7.842 0.274 RESID 100 (F): N 120.345 120.345 117.223 3.122 RESID 100 (F): HA 4.080 4.080 4.639 -0.559 RESID 100 (F): C 178.618 178.618 176.478 2.140 RESID 100 (F): CA 56.802 56.802 58.524 -1.722 RESID 100 (F): CB 32.908 32.908 41.335 -8.427 RESID 100 (F): H 8.511 8.511 7.625 0.886 RESID 101 (E): N 117.432 117.432 121.032 -3.600 RESID 101 (E): HA 3.838 3.838 3.983 -0.145 RESID 101 (E): C 177.339 177.339 178.173 -0.834 RESID 101 (E): CA 57.601 57.601 59.424 -1.823 RESID 101 (E): CB 28.593 28.593 29.976 -1.383 RESID 101 (E): H 7.999 7.999 8.637 -0.638 RESID 102 (L): N 116.750 116.750 119.999 -3.249 RESID 102 (L): HA 4.013 4.013 4.223 -0.210 RESID 102 (L): CA 56.083 56.083 55.709 0.374 RESID 102 (L): CB 39.781 39.781 41.157 -1.376 RESID 102 (L): H 7.370 7.370 7.701 -0.331 RESID 103 (R): N 115.832 115.832 118.795 -2.963 RESID 103 (R): HA 4.238 4.238 3.930 0.308 RESID 103 (R): C 176.937 176.937 177.410 -0.473 RESID 103 (R): CA 58.217 58.217 59.031 -0.814 RESID 103 (R): CB 31.150 31.150 29.949 1.201 RESID 103 (R): H 7.456 7.456 7.794 -0.338 RESID 104 (Y): N 119.040 119.040 115.823 3.217 RESID 104 (Y): C 174.962 174.962 175.532 -0.570 RESID 104 (Y): CA 55.204 55.204 58.136 -2.933 RESID 104 (Y): CB 35.466 35.466 40.970 -5.504 RESID 104 (Y): H 7.913 7.913 7.579 0.334 RESID 105 (R): N 119.463 119.463 117.749 1.714 RESID 105 (R): HA 3.760 3.760 3.861 -0.101 RESID 105 (R): C 175.778 175.778 176.332 -0.554 RESID 105 (R): CA 57.921 57.921 59.256 -1.335 RESID 105 (R): CB 27.794 27.794 28.173 -0.379 RESID 105 (R): H 7.262 7.262 7.737 -0.475 RESID 106 (R): N 118.980 118.980 121.090 -2.110 RESID 106 (R): HA 4.022 4.022 4.487 -0.465 RESID 106 (R): C 177.257 177.257 176.605 0.652 RESID 106 (R): CA 52.943 52.943 55.616 -2.673 RESID 106 (R): CB 27.554 27.554 30.562 -3.008 RESID 106 (R): H 8.446 8.446 8.099 0.347 RESID 107 (A): N 121.800 121.800 124.301 -2.501 RESID 107 (A): HA 3.986 3.986 3.851 0.135 RESID 107 (A): C 175.701 175.701 177.221 -1.520 RESID 107 (A): CA 54.644 54.644 51.327 3.317 RESID 107 (A): CB 17.063 17.063 16.922 0.141 RESID 107 (A): H 7.809 7.809 8.174 -0.365 RESID 108 (F): N 121.709 121.709 118.741 2.968 RESID 108 (F): HA 4.076 4.076 4.372 -0.296 RESID 108 (F): C 174.982 174.982 175.484 -0.502 RESID 108 (F): CA 57.042 57.042 56.404 0.638 RESID 108 (F): CB 39.838 39.838 39.295 0.543 RESID 108 (F): H 8.402 8.402 7.195 1.207 RESID 109 (S): N 114.597 114.597 114.488 0.109 RESID 109 (S): HA 4.280 4.280 4.761 -0.480 RESID 109 (S): C 175.421 175.421 174.846 0.575 RESID 109 (S): CA 55.044 55.044 57.128 -2.084 RESID 109 (S): H 7.816 7.816 8.370 -0.554 RESID 110 (D): N 119.945 119.945 121.880 -1.935 RESID 110 (D): HA 4.469 4.469 4.724 -0.255 RESID 110 (D): C 178.196 178.196 177.872 0.324 RESID 110 (D): CA 55.980 55.980 55.468 0.512 RESID 110 (D): CB 37.840 37.840 40.916 -3.076 RESID 110 (D): H 8.390 8.390 8.575 -0.185 RESID 111 (L): N 120.751 120.751 120.731 0.020 RESID 111 (L): HA 3.914 3.914 3.858 0.056 RESID 111 (L): C 177.157 177.157 178.326 -1.169 RESID 111 (L): CA 57.099 57.099 57.922 -0.823 RESID 111 (L): CB 40.797 40.797 40.975 -0.178 RESID 111 (L): H 7.757 7.757 7.926 -0.169 RESID 112 (T): N 109.408 109.408 112.514 -3.106 RESID 112 (T): HA 4.113 4.113 4.061 0.052 RESID 112 (T): C 177.157 177.157 176.839 0.318 RESID 112 (T): CA 64.690 64.690 66.160 -1.470 RESID 112 (T): CB 67.407 67.407 68.314 -0.907 RESID 112 (T): H 8.330 8.330 7.933 0.397 RESID 113 (S): N 115.882 115.882 115.678 0.204 RESID 113 (S): HA 4.157 4.157 4.330 -0.173 RESID 113 (S): C 175.319 175.319 176.058 -0.739 RESID 113 (S): CA 59.736 59.736 60.578 -0.842 RESID 113 (S): CB 62.213 62.213 63.138 -0.925 RESID 113 (S): H 7.634 7.634 7.780 -0.146 RESID 114 (Q): N 118.527 118.527 120.238 -1.711 RESID 114 (Q): HA 3.914 3.914 4.177 -0.263 RESID 114 (Q): C 175.978 175.978 177.581 -1.603 RESID 114 (Q): CA 56.459 56.459 58.058 -1.599 RESID 114 (Q): CB 28.011 28.011 29.468 -1.457 RESID 114 (Q): H 7.624 7.624 8.015 -0.391 RESID 115 (L): N 118.246 118.246 117.835 0.411 RESID 115 (L): HA 3.919 3.919 4.072 -0.153 RESID 115 (L): C 176.198 176.198 177.018 -0.820 RESID 115 (L): CA 54.804 54.804 56.402 -1.598 RESID 115 (L): CB 42.555 42.555 42.851 -0.296 RESID 115 (L): H 7.401 7.401 7.839 -0.438 RESID 116 (H): N 119.870 119.870 116.172 3.698 RESID 116 (H): HA 4.174 4.174 4.172 0.002 RESID 116 (H): C 174.122 174.122 174.464 -0.342 RESID 116 (H): CA 56.379 56.379 56.056 0.323 RESID 116 (H): CB 28.251 28.251 28.118 0.133 RESID 116 (H): H 8.156 8.156 7.437 0.719 RESID 117 (I): N 122.249 122.249 119.281 2.968 RESID 117 (I): HA 4.013 4.013 3.848 0.165 RESID 117 (I): C 175.998 175.998 175.517 0.481 RESID 117 (I): CA 60.717 60.717 62.824 -2.107 RESID 117 (I): CB 37.224 37.224 36.382 0.842 RESID 117 (I): H 8.660 8.660 8.281 0.379 RESID 118 (T): N 115.162 115.162 120.750 -5.588 RESID 118 (T): HA 4.173 4.173 4.750 -0.577 RESID 118 (T): CA 57.921 57.921 58.322 -0.401 RESID 118 (T): CB 63.434 63.434 69.917 -6.483 RESID 118 (T): H 8.261 8.261 7.638 0.623 RESID 120 (G): N 109.554 109.554 113.931 -4.377 RESID 120 (G): C 179.814 179.814 174.492 5.322 RESID 120 (G): CA 44.393 44.393 46.032 -1.639 RESID 120 (G): H 8.425 8.425 8.410 0.015 RESID 121 (T): N 113.221 113.221 114.725 -1.504 RESID 121 (T): HA 4.173 4.173 4.836 -0.663 RESID 121 (T): C 178.096 178.096 175.458 2.638 RESID 121 (T): CA 58.777 58.777 60.912 -2.135 RESID 121 (T): CB 63.994 63.994 67.941 -3.946 RESID 121 (T): H 7.823 7.823 8.021 -0.198 RESID 122 (A): N 121.987 121.987 125.317 -3.330 RESID 122 (A): HA 4.026 4.026 4.155 -0.129 RESID 122 (A): C 177.397 177.397 178.202 -0.805 RESID 122 (A): CA 52.624 52.624 54.644 -2.020 RESID 122 (A): CB 18.525 18.525 18.279 0.246 RESID 122 (A): H 7.953 7.953 8.249 -0.296 RESID 123 (Y): N 120.998 120.998 120.013 0.985 RESID 123 (Y): HA 4.670 4.670 3.997 0.673 RESID 123 (Y): C 176.060 176.060 177.095 -1.035 RESID 123 (Y): CA 60.055 60.055 62.670 -2.615 RESID 123 (Y): CB 36.482 36.482 38.563 -2.081 RESID 123 (Y): H 8.743 8.743 8.319 0.424 RESID 124 (Q): N 115.100 115.100 117.481 -2.381 RESID 124 (Q): HA 3.838 3.838 4.015 -0.177 RESID 124 (Q): C 178.098 178.098 178.070 0.028 RESID 124 (Q): CA 58.640 58.640 58.794 -0.154 RESID 124 (Q): CB 26.516 26.516 27.856 -1.340 RESID 124 (Q): H 8.449 8.449 9.010 -0.561 RESID 125 (S): N 114.084 114.084 117.321 -3.237 RESID 125 (S): HA 4.106 4.106 4.264 -0.158 RESID 125 (S): C 179.557 179.557 176.110 3.447 RESID 125 (S): CA 61.357 61.357 62.224 -0.867 RESID 125 (S): CB 61.357 61.357 63.417 -2.060 RESID 125 (S): H 7.258 7.258 7.611 -0.353 RESID 126 (F): N 113.299 113.299 122.581 -9.282 RESID 126 (F): HA 4.455 4.455 4.125 0.330 RESID 126 (F): C 174.879 174.879 177.103 -2.224 RESID 126 (F): CA 61.117 61.117 60.886 0.231 RESID 126 (F): CB 37.703 37.703 39.103 -1.400 RESID 126 (F): H 6.608 6.608 8.560 -1.952 RESID 127 (E): N 119.452 119.452 118.558 0.894 RESID 127 (E): HA 3.704 3.704 3.754 -0.050 RESID 127 (E): C 176.857 176.857 178.910 -2.053 RESID 127 (E): CA 58.058 58.058 59.646 -1.588 RESID 127 (E): CB 28.890 28.890 29.325 -0.435 RESID 127 (E): H 8.552 8.552 8.330 0.222 RESID 128 (Q): N 114.660 114.660 119.879 -5.219 RESID 128 (Q): HA 3.760 3.760 4.074 -0.314 RESID 128 (Q): C 178.356 178.356 178.404 -0.048 RESID 128 (Q): CA 58.080 58.080 58.742 -0.662 RESID 128 (Q): CB 26.995 26.995 28.657 -1.662 RESID 128 (Q): H 7.508 7.508 7.371 0.137 RESID 129 (V): N 118.145 118.145 119.942 -1.797 RESID 129 (V): HA 3.593 3.593 3.576 0.017 RESID 129 (V): C 177.756 177.756 177.261 0.495 RESID 129 (V): CA 65.090 65.090 66.126 -1.036 RESID 129 (V): CB 30.249 30.249 31.791 -1.542 RESID 129 (V): H 7.031 7.031 8.169 -1.138 RESID 130 (V): N 119.575 119.575 118.578 0.997 RESID 130 (V): HA 3.742 3.742 3.696 0.046 RESID 130 (V): C 177.559 177.559 177.827 -0.268 RESID 130 (V): CA 59.096 59.096 65.561 -6.465 RESID 130 (V): CB 29.472 29.472 30.471 -0.999 RESID 130 (V): H 7.848 7.848 7.300 0.548 RESID 131 (N): N 117.238 117.238 118.553 -1.315 RESID 131 (N): HA 4.187 4.187 4.398 -0.211 RESID 131 (N): C 178.775 178.775 176.714 2.061 RESID 131 (N): CA 54.644 54.644 56.747 -2.103 RESID 131 (N): CB 36.265 36.265 38.580 -2.315 RESID 131 (N): H 8.375 8.375 8.124 0.251 RESID 132 (E): N 118.509 118.509 118.445 0.064 RESID 132 (E): HA 3.806 3.806 4.183 -0.377 RESID 132 (E): C 179.097 179.097 179.579 -0.482 RESID 132 (E): CA 57.978 57.978 58.727 -0.749 RESID 132 (E): CB 27.372 27.372 30.126 -2.754 RESID 132 (E): H 7.244 7.244 7.820 -0.576 RESID 133 (L): N 120.883 120.883 120.363 0.520 RESID 133 (L): HA 3.878 3.878 4.072 -0.194 RESID 133 (L): C 178.016 178.016 177.917 0.099 RESID 133 (L): CA 56.802 56.802 57.097 -0.295 RESID 133 (L): CB 39.781 39.781 42.157 -2.376 RESID 133 (L): H 7.456 7.456 7.938 -0.482 RESID 134 (F): N 113.000 113.000 116.033 -3.033 RESID 134 (F): HA 4.292 4.292 5.084 -0.792 RESID 134 (F): C 176.258 176.258 175.672 0.586 RESID 134 (F): CA 56.539 56.539 56.203 0.336 RESID 134 (F): CB 37.863 37.863 40.167 -2.304 RESID 134 (F): H 6.935 6.935 8.220 -1.285 RESID 135 (R): N 123.730 123.730 120.272 3.458 RESID 135 (R): HA 3.751 3.751 4.029 -0.278 RESID 135 (R): C 176.957 176.957 176.753 0.204 RESID 135 (R): CA 58.937 58.937 58.882 0.055 RESID 135 (R): CB 28.011 28.011 30.163 -2.152 RESID 135 (R): H 7.141 7.141 7.440 -0.299 RESID 136 (D): N 116.640 116.640 115.075 1.565 RESID 136 (D): HA 4.651 4.651 4.563 0.088 RESID 136 (D): C 175.339 175.339 176.006 -0.667 RESID 136 (D): CA 53.343 53.343 53.398 -0.055 RESID 136 (D): CB 39.598 39.598 41.548 -1.950 RESID 136 (D): H 8.632 8.632 8.153 0.479 RESID 137 (G): N 108.518 108.518 106.745 1.773 RESID 137 (G): C 172.324 172.324 172.265 0.059 RESID 137 (G): CA 42.795 42.795 43.953 -1.159 RESID 137 (G): H 7.475 7.475 7.626 -0.151 RESID 138 (V): N 120.611 120.611 122.682 -2.071 RESID 138 (V): HA 4.243 4.243 4.254 -0.011 RESID 138 (V): C 174.160 174.160 173.955 0.205 RESID 138 (V): CA 61.893 61.893 61.159 0.734 RESID 138 (V): CB 30.808 30.808 32.211 -1.403 RESID 138 (V): H 8.180 8.180 7.607 0.573 RESID 139 (N): N 115.573 115.573 123.612 -8.039 RESID 139 (N): HA 3.878 3.878 4.843 -0.965 RESID 139 (N): C 174.959 174.959 175.761 -0.802 RESID 139 (N): CA 51.025 51.025 51.999 -0.974 RESID 139 (N): CB 38.639 38.639 40.242 -1.603 RESID 139 (N): H 6.261 6.261 8.085 -1.824 RESID 140 (W): N 118.270 118.270 121.188 -2.918 RESID 140 (W): HA 4.521 4.521 4.624 -0.103 RESID 140 (W): C 177.976 177.976 178.492 -0.516 RESID 140 (W): CA 60.135 60.135 60.186 -0.051 RESID 140 (W): CB 29.609 29.609 28.751 0.858 RESID 140 (W): H 8.410 8.410 8.912 -0.502 RESID 141 (G): N 106.190 106.190 107.009 -0.819 RESID 141 (G): C 177.297 177.297 176.347 0.950 RESID 141 (G): CA 46.471 46.471 46.632 -0.161 RESID 141 (G): H 8.505 8.505 8.647 -0.142 RESID 142 (R): N 121.325 121.325 121.766 -0.441 RESID 142 (R): HA 4.076 4.076 4.265 -0.189 RESID 142 (R): C 177.457 177.457 178.667 -1.210 RESID 142 (R): CA 57.498 57.498 58.008 -0.510 RESID 142 (R): CB 29.609 29.609 29.939 -0.331 RESID 142 (R): H 8.105 8.105 7.515 0.590 RESID 143 (I): N 120.921 120.921 121.200 -0.279 RESID 143 (I): HA 3.834 3.834 4.097 -0.263 RESID 143 (I): C 177.399 177.399 178.291 -0.892 RESID 143 (I): CA 65.889 65.889 64.584 1.306 RESID 143 (I): CB 35.603 35.603 37.377 -1.774 RESID 143 (I): H 7.702 7.702 8.284 -0.582 RESID 144 (V): N 120.613 120.613 119.622 0.991 RESID 144 (V): HA 3.941 3.941 3.654 0.287 RESID 144 (V): C 177.557 177.557 177.223 0.334 RESID 144 (V): CA 67.088 67.088 65.999 1.089 RESID 144 (V): CB 30.089 30.089 31.567 -1.478 RESID 144 (V): H 8.220 8.220 7.992 0.228 RESID 145 (A): N 121.207 121.207 122.326 -1.119 RESID 145 (A): HA 3.834 3.834 3.733 0.101 RESID 145 (A): C 177.999 177.999 179.029 -1.030 RESID 145 (A): CA 54.062 54.062 54.025 0.037 RESID 145 (A): CB 16.983 16.983 17.944 -0.961 RESID 145 (A): H 7.543 7.543 7.487 0.056 RESID 146 (F): N 119.256 119.256 119.387 -0.131 RESID 146 (F): HA 4.643 4.643 4.282 0.361 RESID 146 (F): C 177.299 177.299 177.483 -0.184 RESID 146 (F): CA 59.918 59.918 61.427 -1.509 RESID 146 (F): CB 37.863 37.863 38.936 -1.073 RESID 146 (F): H 7.996 7.996 8.383 -0.387 RESID 147 (F): N 119.810 119.810 119.870 -0.060 RESID 147 (F): HA 3.816 3.816 4.189 -0.373 RESID 147 (F): C 177.399 177.399 176.614 0.785 RESID 147 (F): CA 59.119 59.119 60.111 -0.992 RESID 147 (F): CB 39.438 39.438 38.679 0.759 RESID 147 (F): H 7.832 7.832 7.742 0.090 RESID 148 (S): N 114.707 114.707 116.927 -2.220 RESID 148 (S): HA 4.057 4.057 3.723 0.334 RESID 148 (S): C 177.357 177.357 176.509 0.848 RESID 148 (S): CA 63.115 63.115 61.814 1.301 RESID 148 (S): CB 61.893 61.893 62.434 -0.541 RESID 148 (S): H 8.416 8.416 7.364 1.052 RESID 149 (F): N 124.318 124.318 120.142 4.176 RESID 149 (F): HA 3.872 3.872 4.530 -0.658 RESID 149 (F): C 176.338 176.338 178.455 -2.117 RESID 149 (F): CA 59.336 59.336 58.863 0.473 RESID 149 (F): CB 37.281 37.281 37.934 -0.653 RESID 149 (F): H 9.065 9.065 8.300 0.765 RESID 150 (G): N 105.894 105.894 107.419 -1.525 RESID 150 (G): C 176.398 176.398 175.898 0.500 RESID 150 (G): CA 47.030 47.030 46.719 0.311 RESID 150 (G): H 7.932 7.932 8.294 -0.362 RESID 151 (G): N 107.425 107.425 108.059 -0.634 RESID 151 (G): C 174.300 174.300 175.067 -0.767 RESID 151 (G): CA 46.950 46.950 45.476 1.474 RESID 151 (G): H 8.799 8.799 8.279 0.520 RESID 152 (A): N 124.398 124.398 124.081 0.317 RESID 152 (A): HA 3.945 3.945 4.384 -0.439 RESID 152 (A): C 177.636 177.636 178.750 -1.114 RESID 152 (A): CA 54.142 54.142 53.611 0.531 RESID 152 (A): CB 17.063 17.063 18.801 -1.738 RESID 152 (A): H 8.219 8.219 8.235 -0.016 RESID 153 (L): N 118.881 118.881 120.705 -1.824 RESID 153 (L): HA 4.049 4.049 4.159 -0.110 RESID 153 (L): C 179.937 179.937 177.976 1.961 RESID 153 (L): CA 55.204 55.204 58.260 -3.056 RESID 153 (L): CB 40.660 40.660 42.004 -1.344 RESID 153 (L): H 8.148 8.148 7.752 0.396 RESID 154 (C): N 118.887 118.887 116.710 2.177 RESID 154 (C): HA 4.106 4.106 4.000 0.106 RESID 154 (C): CA 63.674 63.674 62.172 1.502 RESID 154 (C): CB 25.237 25.237 25.712 -0.475 RESID 154 (C): H 8.063 8.063 7.670 0.393 RESID 155 (V): N 118.739 118.739 120.925 -2.186 RESID 155 (V): HA 3.797 3.797 3.723 0.074 RESID 155 (V): C 177.137 177.137 178.178 -1.041 RESID 155 (V): CA 66.129 66.129 66.337 -0.208 RESID 155 (V): CB 30.728 30.728 30.957 -0.229 RESID 155 (V): H 8.020 8.020 7.442 0.578 RESID 156 (E): N 118.953 118.953 118.899 0.054 RESID 156 (E): HA 3.853 3.853 4.163 -0.310 RESID 156 (E): C 178.036 178.036 178.483 -0.447 RESID 156 (E): CA 58.138 58.138 58.442 -0.304 RESID 156 (E): CB 27.452 27.452 29.407 -1.955 RESID 156 (E): H 8.053 8.053 7.566 0.487 RESID 157 (S): N 113.391 113.391 116.144 -2.753 RESID 157 (S): C 175.299 175.299 176.665 -1.366 RESID 157 (S): CA 62.373 62.373 61.316 1.057 RESID 157 (S): CB 60.854 60.854 62.998 -2.144 RESID 157 (S): H 7.629 7.629 8.263 -0.634 RESID 158 (V): N 120.560 120.560 120.099 0.461 RESID 158 (V): HA 3.704 3.704 3.632 0.072 RESID 158 (V): C 179.255 179.255 177.728 1.527 RESID 158 (V): CA 65.729 65.729 65.847 -0.118 RESID 158 (V): CB 29.609 29.609 30.698 -1.089 RESID 158 (V): H 7.347 7.347 8.512 -1.165 RESID 159 (D): N 122.842 122.842 120.214 2.628 RESID 159 (D): HA 4.130 4.130 4.566 -0.436 RESID 159 (D): C 177.696 177.696 177.134 0.562 RESID 159 (D): CA 56.619 56.619 56.935 -0.316 RESID 159 (D): CB 39.918 39.918 41.072 -1.154 RESID 159 (D): H 8.291 8.291 7.596 0.695 RESID 160 (K): N 115.755 115.755 117.839 -2.084 RESID 160 (K): HA 4.184 4.184 4.478 -0.294 RESID 160 (K): C 174.839 174.839 176.114 -1.275 RESID 160 (K): CA 55.101 55.101 55.980 -0.879 RESID 160 (K): CB 30.488 30.488 33.299 -2.811 RESID 160 (K): H 7.548 7.548 7.634 -0.086 RESID 161 (E): N 113.992 113.992 117.367 -3.375 RESID 161 (E): HA 3.751 3.751 4.331 -0.580 RESID 161 (E): C 175.781 175.781 175.524 0.257 RESID 161 (E): CA 56.779 56.779 56.562 0.217 RESID 161 (E): CB 25.054 25.054 31.666 -6.612 RESID 161 (E): H 7.846 7.846 8.406 -0.560 RESID 162 (M): N 118.893 118.893 118.177 0.716 RESID 162 (M): HA 3.941 3.941 4.291 -0.350 RESID 162 (M): C 176.597 176.597 175.991 0.606 RESID 162 (M): CA 52.646 52.646 56.043 -3.397 RESID 162 (M): CB 30.488 30.488 33.346 -2.858 RESID 162 (M): H 8.412 8.412 7.833 0.579 RESID 163 (Q): N 119.335 119.335 121.717 -2.382 RESID 163 (Q): HA 3.797 3.797 3.848 -0.051 RESID 163 (Q): C 177.397 177.397 176.849 0.548 RESID 163 (Q): CA 59.176 59.176 58.700 0.476 RESID 163 (Q): CB 26.093 26.093 28.413 -2.320 RESID 163 (Q): H 8.614 8.614 8.899 -0.285 RESID 164 (V): N 116.963 116.963 119.131 -2.168 RESID 164 (V): HA 3.806 3.806 3.652 0.153 RESID 164 (V): C 175.459 175.459 176.203 -0.744 RESID 164 (V): CA 62.852 62.852 65.121 -2.269 RESID 164 (V): CB 30.089 30.089 31.663 -1.574 RESID 164 (V): H 7.918 7.918 7.630 0.288 RESID 165 (L): N 117.136 117.136 116.514 0.622 RESID 165 (L): HA 3.825 3.825 4.326 -0.501 RESID 165 (L): C 174.579 174.579 178.839 -4.260 RESID 165 (L): CA 55.683 55.683 56.066 -0.383 RESID 165 (L): CB 39.678 39.678 42.479 -2.801 RESID 165 (L): H 7.734 7.734 7.595 0.139 RESID 166 (V): N 119.429 119.429 121.022 -1.593 RESID 166 (V): HA 3.724 3.724 3.490 0.234 RESID 166 (V): C 176.817 176.817 177.197 -0.380 RESID 166 (V): CA 66.848 66.848 66.428 0.420 RESID 166 (V): CB 29.370 29.370 31.198 -1.828 RESID 166 (V): H 7.330 7.330 7.494 -0.164 RESID 167 (S): N 110.701 110.701 115.675 -4.974 RESID 167 (S): C 176.737 176.737 176.385 0.352 RESID 167 (S): CA 60.215 60.215 61.389 -1.174 RESID 167 (S): CB 61.654 61.654 62.472 -0.818 RESID 167 (S): H 8.124 8.124 7.734 0.390 RESID 168 (R): N 122.947 122.947 121.635 1.312 RESID 168 (R): HA 3.686 3.686 3.718 -0.032 RESID 168 (R): C 175.439 175.439 178.116 -2.677 RESID 168 (R): CA 57.898 57.898 58.252 -0.354 RESID 168 (R): CB 28.011 28.011 29.787 -1.776 RESID 168 (R): H 6.597 6.597 7.938 -1.341 RESID 169 (I): N 118.197 118.197 117.519 0.678 RESID 169 (I): HA 4.057 4.057 3.750 0.307 RESID 169 (I): C 177.779 177.779 177.650 0.129 RESID 169 (I): CA 64.131 64.131 64.624 -0.493 RESID 169 (I): CB 36.961 36.961 37.407 -0.446 RESID 169 (I): H 7.931 7.931 7.386 0.545 RESID 170 (A): N 119.181 119.181 121.549 -2.368 RESID 170 (A): HA 4.076 4.076 4.020 0.056 RESID 170 (A): C 179.195 179.195 178.613 0.582 RESID 170 (A): CA 53.902 53.902 54.380 -0.478 RESID 170 (A): CB 16.824 16.824 18.359 -1.535 RESID 170 (A): H 7.644 7.644 7.675 -0.031 RESID 171 (A): N 120.392 120.392 122.213 -1.821 RESID 171 (A): HA 3.968 3.968 4.039 -0.071 RESID 171 (A): C 180.833 180.833 179.225 1.608 RESID 171 (A): CA 54.142 54.142 54.470 -0.328 RESID 171 (A): CB 16.504 16.504 17.919 -1.415 RESID 171 (A): H 7.251 7.251 7.360 -0.109 RESID 172 (W): N 121.353 121.353 116.994 4.359 RESID 172 (W): HA 4.466 4.466 4.496 -0.030 RESID 172 (W): C 178.136 178.136 179.209 -1.073 RESID 172 (W): CA 57.019 57.019 58.041 -1.022 RESID 172 (W): CB 27.292 27.292 28.421 -1.129 RESID 172 (W): H 8.942 8.942 7.604 1.338 RESID 173 (M): N 117.231 117.231 119.487 -2.256 RESID 173 (M): HA 4.130 4.130 4.355 -0.225 RESID 173 (M): C 176.158 176.158 178.568 -2.410 RESID 173 (M): CA 60.238 60.238 58.280 1.958 RESID 173 (M): CB 28.833 28.833 31.895 -3.062 RESID 173 (M): H 8.850 8.850 7.689 1.161 RESID 174 (A): N 120.883 120.883 120.397 0.486 RESID 174 (A): HA 4.057 4.057 4.044 0.013 RESID 174 (A): C 178.875 178.875 179.594 -0.719 RESID 174 (A): CA 54.861 54.861 55.344 -0.483 RESID 174 (A): CB 16.687 16.687 18.369 -1.682 RESID 174 (A): H 8.179 8.179 7.945 0.234 RESID 175 (T): N 116.606 116.606 113.813 2.793 RESID 175 (T): HA 4.057 4.057 4.076 -0.019 RESID 175 (T): C 174.782 174.782 176.685 -1.903 RESID 175 (T): CA 66.209 66.209 66.555 -0.346 RESID 175 (T): CB 68.046 68.046 69.227 -1.181 RESID 175 (T): H 8.533 8.533 8.060 0.473 RESID 176 (Y): N 123.299 123.299 122.948 0.351 RESID 176 (Y): HA 4.130 4.130 4.394 -0.264 RESID 176 (Y): C 179.255 179.255 177.775 1.480 RESID 176 (Y): CA 62.373 62.373 62.069 0.304 RESID 176 (Y): CB 37.863 37.863 38.726 -0.863 RESID 176 (Y): H 8.839 8.839 8.192 0.647 RESID 177 (L): N 119.582 119.582 120.820 -1.238 RESID 177 (L): HA 3.723 3.723 3.901 -0.178 RESID 177 (L): C 177.979 177.979 178.466 -0.487 RESID 177 (L): CA 58.457 58.457 58.806 -0.349 RESID 177 (L): CB 41.276 41.276 42.288 -1.012 RESID 177 (L): H 8.762 8.762 8.858 -0.096 RESID 178 (N): N 117.329 117.329 114.875 2.454 RESID 178 (N): HA 4.224 4.224 4.509 -0.285 RESID 178 (N): C 176.021 176.021 177.187 -1.166 RESID 178 (N): CA 55.843 55.843 55.601 0.242 RESID 178 (N): CB 38.103 38.103 38.511 -0.408 RESID 178 (N): H 8.343 8.343 8.024 0.319 RESID 179 (D): N 115.272 115.272 118.480 -3.208 RESID 179 (D): HA 4.689 4.689 4.387 0.302 RESID 179 (D): C 177.557 177.557 176.876 0.681 RESID 179 (D): CA 55.900 55.900 56.519 -0.619 RESID 179 (D): CB 39.279 39.279 41.114 -1.835 RESID 179 (D): H 8.440 8.440 7.593 0.847 RESID 180 (H): N 111.652 111.652 114.168 -2.516 RESID 180 (H): HA 4.319 4.319 4.627 -0.308 RESID 180 (H): C 175.479 175.479 176.422 -0.943 RESID 180 (H): CA 55.421 55.421 56.871 -1.450 RESID 180 (H): CB 29.609 29.609 32.453 -2.844 RESID 180 (H): H 8.095 8.095 7.582 0.513 RESID 181 (L): N 116.951 116.951 122.170 -5.219 RESID 181 (L): HA 4.346 4.346 4.548 -0.202 RESID 181 (L): C 176.160 176.160 178.012 -1.852 RESID 181 (L): CA 55.021 55.021 57.110 -2.089 RESID 181 (L): CB 41.756 41.756 42.238 -0.482 RESID 181 (L): H 7.203 7.203 8.231 -1.028 RESID 182 (E): N 121.444 121.444 121.263 0.181 RESID 182 (E): HA 4.020 4.020 4.168 -0.148 RESID 182 (E): CA 61.014 61.014 60.711 0.303 RESID 182 (E): CB 25.956 25.956 27.267 -1.311 RESID 182 (E): H 8.584 8.584 8.175 0.409 RESID 184 (W): N 117.788 117.788 119.159 -1.371 RESID 184 (W): C 179.217 179.217 179.244 -0.027 RESID 184 (W): CA 65.672 65.672 60.206 5.466 RESID 184 (W): CB 29.073 29.073 29.379 -0.306 RESID 184 (W): H 7.065 7.065 7.335 -0.270 RESID 185 (I): N 121.986 121.986 118.982 3.004 RESID 185 (I): HA 3.909 3.909 3.702 0.207 RESID 185 (I): C 178.655 178.655 178.257 0.398 RESID 185 (I): CA 65.272 65.272 65.954 -0.682 RESID 185 (I): CB 35.945 35.945 37.734 -1.789 RESID 185 (I): H 8.397 8.397 8.612 -0.215 RESID 186 (Q): N 116.438 116.438 118.497 -2.059 RESID 186 (Q): HA 3.834 3.834 3.793 0.041 RESID 186 (Q): C 179.035 179.035 178.356 0.679 RESID 186 (Q): CA 57.818 57.818 58.632 -0.814 RESID 186 (Q): CB 26.813 26.813 28.293 -1.480 RESID 186 (Q): H 8.363 8.363 8.020 0.343 RESID 187 (E): N 118.723 118.723 118.908 -0.185 RESID 187 (E): HA 3.914 3.914 4.187 -0.273 RESID 187 (E): C 176.458 176.458 178.900 -2.442 RESID 187 (E): CA 57.019 57.019 57.898 -0.879 RESID 187 (E): CB 28.411 28.411 29.802 -1.391 RESID 187 (E): H 7.507 7.507 8.433 -0.926 RESID 188 (N): N 116.679 116.679 118.941 -2.262 RESID 188 (N): HA 4.292 4.292 4.866 -0.574 RESID 188 (N): C 173.620 173.620 175.051 -1.431 RESID 188 (N): CA 52.863 52.863 52.660 0.203 RESID 188 (N): CB 36.721 36.721 37.867 -1.146 RESID 188 (N): H 7.090 7.090 8.291 -1.201 RESID 189 (G): N 104.897 104.897 106.032 -1.135 RESID 189 (G): C 175.658 175.658 174.171 1.487 RESID 189 (G): CA 44.792 44.792 44.863 -0.071 RESID 189 (G): H 7.339 7.339 8.114 -0.775 RESID 190 (G): N 108.267 108.267 110.728 -2.461 RESID 190 (G): C 173.021 173.021 175.449 -2.428 RESID 190 (G): CA 43.354 43.354 44.759 -1.405 RESID 190 (G): H 8.454 8.454 7.748 0.706 RESID 191 (W): N 118.009 118.009 124.462 -6.453 RESID 191 (W): HA 4.319 4.319 4.254 0.065 RESID 191 (W): C 178.136 178.136 176.924 1.212 RESID 191 (W): CA 59.416 59.416 59.703 -0.287 RESID 191 (W): CB 28.650 28.650 28.608 0.042 RESID 191 (W): H 8.684 8.684 7.866 0.818 RESID 192 (D): N 117.348 117.348 119.059 -1.711 RESID 192 (D): HA 4.243 4.243 4.569 -0.326 RESID 192 (D): C 179.058 179.058 177.792 1.266 RESID 192 (D): CA 56.859 56.859 57.020 -0.161 RESID 192 (D): CB 39.279 39.279 40.181 -0.902 RESID 192 (D): H 8.843 8.843 7.427 1.416 RESID 193 (T): N 116.159 116.159 114.796 1.363 RESID 193 (T): HA 4.373 4.373 4.206 0.167 RESID 193 (T): C 174.979 174.979 176.286 -1.307 RESID 193 (T): CA 65.649 65.649 65.355 0.294 RESID 193 (T): CB 67.327 67.327 68.931 -1.604 RESID 193 (T): H 7.442 7.442 7.123 0.319 RESID 194 (F): N 121.832 121.832 123.384 -1.552 RESID 194 (F): HA 4.280 4.280 4.344 -0.064 RESID 194 (F): C 176.418 176.418 176.784 -0.366 RESID 194 (F): CA 61.014 61.014 61.788 -0.774 RESID 194 (F): CB 36.881 36.881 39.503 -2.622 RESID 194 (F): H 6.528 6.528 8.842 -2.314 RESID 195 (V): N 117.028 117.028 119.120 -2.092 RESID 195 (V): HA 3.724 3.724 3.706 0.018 RESID 195 (V): C 178.078 178.078 178.030 0.048 RESID 195 (V): CA 65.752 65.752 66.552 -0.800 RESID 195 (V): CB 30.488 30.488 31.340 -0.852 RESID 195 (V): H 7.765 7.765 8.182 -0.417 RESID 196 (E): N 120.188 120.188 120.766 -0.578 RESID 196 (E): HA 3.968 3.968 4.122 -0.154 RESID 196 (E): C 177.976 177.976 179.182 -1.206 RESID 196 (E): CA 58.320 58.320 59.663 -1.343 RESID 196 (E): CB 28.673 28.673 29.694 -1.021 RESID 196 (E): H 7.489 7.489 8.340 -0.851 RESID 197 (L): N 117.167 117.167 120.293 -3.126 RESID 197 (L): HA 3.833 3.833 4.131 -0.298 RESID 197 (L): C 178.376 178.376 177.986 0.390 RESID 197 (L): CA 55.900 55.900 57.428 -1.528 RESID 197 (L): CB 42.395 42.395 42.372 0.023 RESID 197 (L): H 7.585 7.585 7.737 -0.152 RESID 198 (Y): N 115.527 115.527 118.430 -2.903 RESID 198 (Y): HA 4.184 4.184 4.315 -0.131 RESID 198 (Y): C 176.577 176.577 177.270 -0.693 RESID 198 (Y): CA 58.377 58.377 59.394 -1.017 RESID 198 (Y): CB 37.521 37.521 38.841 -1.320 RESID 198 (Y): H 8.076 8.076 8.159 -0.083 RESID 199 (G): N 108.390 108.390 105.727 2.663 RESID 199 (G): C 173.640 173.640 174.985 -1.345 RESID 199 (G): CA 44.553 44.553 45.669 -1.116 RESID 199 (G): H 8.051 8.051 8.490 -0.439 RESID 200 (N): N 118.395 118.395 118.591 -0.196 RESID 200 (N): HA 4.484 4.484 4.754 -0.270 RESID 200 (N): C 175.081 175.081 175.072 0.009 RESID 200 (N): CA 52.784 52.784 53.375 -0.591 RESID 200 (N): CB 37.441 37.441 40.632 -3.191 RESID 200 (N): H 8.334 8.334 7.808 0.526 RESID 201 (N): N 118.832 118.832 117.356 1.476 RESID 201 (N): HA 4.540 4.540 4.483 0.057 RESID 201 (N): C 175.239 175.239 174.806 0.433 RESID 201 (N): CA 55.660 55.660 53.539 2.121 RESID 201 (N): CB 37.441 37.441 37.762 -0.321 RESID 201 (N): H 8.368 8.368 7.931 0.437 RESID 202 (A): N 123.342 123.342 123.092 0.250 RESID 202 (A): HA 4.243 4.243 4.307 -0.064 RESID 202 (A): C 178.056 178.056 177.589 0.467 RESID 202 (A): CA 52.384 52.384 53.522 -1.138 RESID 202 (A): CB 17.543 17.543 19.544 -2.001 RESID 202 (A): H 8.096 8.096 8.592 -0.496 RESID 203 (A): N 121.662 121.662 117.258 4.404 RESID 203 (A): HA 4.076 4.076 4.893 -0.817 RESID 203 (A): C 178.056 178.056 177.527 0.529 RESID 203 (A): CA 52.224 52.224 52.906 -0.682 RESID 203 (A): CB 17.303 17.303 18.756 -1.453 RESID 203 (A): H 8.056 8.056 8.855 -0.799 RESID 204 (A): N 122.194 122.194 120.302 1.892 RESID 204 (A): HA 3.968 3.968 4.050 -0.082 RESID 204 (A): C 178.516 178.516 176.564 1.952 RESID 204 (A): CA 52.384 52.384 53.079 -0.695 RESID 204 (A): CB 17.303 17.303 18.338 -1.035 RESID 204 (A): H 7.958 7.958 8.088 -0.130 RESID 205 (E): N 118.602 118.602 117.602 1.000 RESID 205 (E): HA 3.995 3.995 4.390 -0.395 RESID 205 (E): C 177.137 177.137 176.454 0.683 RESID 205 (E): CA 56.699 56.699 56.627 0.072 RESID 205 (E): CB 28.411 28.411 29.882 -1.471 RESID 205 (E): H 8.206 8.206 8.061 0.145 RESID 206 (S): N 115.357 115.357 116.516 -1.159 RESID 206 (S): HA 4.184 4.184 4.242 -0.058 RESID 206 (S): C 174.719 174.719 174.950 -0.231 RESID 206 (S): CA 58.377 58.377 60.316 -1.940 RESID 206 (S): CB 62.373 62.373 63.331 -0.958 RESID 206 (S): H 8.052 8.052 8.622 -0.570 RESID 207 (R): N 121.838 121.838 120.611 1.227 RESID 207 (R): HA 4.157 4.157 4.525 -0.368 RESID 207 (R): C 175.978 175.978 174.355 1.623 RESID 207 (R): CA 55.740 55.740 55.580 0.160 RESID 207 (R): CB 28.571 28.571 31.857 -3.285 RESID 207 (R): H 8.007 8.007 8.053 -0.046 RESID 208 (K): N 121.204 121.204 122.036 -0.832 RESID 208 (K): HA 4.211 4.211 4.462 -0.251 RESID 208 (K): C 177.157 177.157 175.165 1.992 RESID 208 (K): CA 56.220 56.220 56.931 -0.711 RESID 208 (K): CB 31.128 31.128 32.624 -1.496 RESID 208 (K): H 8.178 8.178 8.383 -0.205 RESID 209 (G): N 109.526 109.526 108.791 0.735 RESID 209 (G): C 173.900 173.900 174.209 -0.309 RESID 209 (G): CA 44.553 44.553 45.313 -0.760 RESID 209 (G): H 8.347 8.347 8.209 0.138 RESID 210 (Q): N 119.207 119.207 117.254 1.953 RESID 210 (Q): HA 4.157 4.157 4.568 -0.411 RESID 210 (Q): C 176.877 176.877 174.713 2.164 RESID 210 (Q): CA 55.101 55.101 56.018 -0.917 RESID 210 (Q): CB 28.011 28.011 28.236 -0.225 RESID 210 (Q): H 8.060 8.060 8.048 0.012 RESID 211 (E): N 121.114 121.114 120.391 0.723 RESID 211 (E): HA 4.187 4.187 4.509 -0.322 RESID 211 (E): C 175.741 175.741 176.621 -0.880 RESID 211 (E): CA 56.300 56.300 56.327 -0.027 RESID 211 (E): CB 28.913 28.913 30.335 -1.422 RESID 211 (E): H 8.519 8.519 8.604 -0.085 N HA C CA CB H RESID 4 (M): -5.948 -0.534 -0.537 -1.415 -4.331 -0.712 RESID 5 (S): 4.088 -0.395 0.767 -0.420 -0.650 -0.398 RESID 6 (Q): 3.835 0.173 1.122 -0.896 1.782 -0.385 RESID 7 (S): 3.772 0.484 -0.247 -3.628 -0.093 0.216 RESID 8 (N): -0.444 0.149 -0.044 -0.588 -0.862 -0.137 RESID 9 (R): -0.734 -0.354 -1.394 0.001 1.551 -0.289 RESID 10 (E): -3.761 -0.268 0.582 -0.555 -0.842 -0.336 RESID 11 (L): 1.334 -0.008 -0.248 -1.286 -1.573 -0.529 RESID 12 (V): -2.228 -0.174 -1.119 0.291 -1.004 0.148 RESID 13 (V): 0.081 -0.013 0.877 -0.475 -2.432 0.307 RESID 14 (D): -1.756 -0.688 -1.572 -0.025 1.668 -0.036 RESID 15 (F): -0.411 -0.140 -0.248 0.288 -0.450 -0.037 RESID 16 (L): -4.155 -0.213 -3.518 -0.476 -1.530 0.889 RESID 17 (S): -1.191 -0.518 0.013 -0.085 -2.550 0.283 RESID 18 (Y): 1.381 -0.187 -0.361 -2.438 -2.236 -0.838 RESID 19 (K): 0.036 -0.504 0.642 -2.190 -3.552 0.330 RESID 20 (L): -2.039 -0.065 1.056 -0.208 -2.142 -0.384 RESID 21 (S): 2.664 -0.037 1.605 -0.781 -0.809 -0.015 RESID 22 (Q): 2.941 -0.521 -0.003 -0.499 -1.597 -0.086 RESID 23 (K): -2.025 -0.319 -2.187 -3.406 -2.764 -0.554 RESID 24 (G): -0.450 ----- -0.552 -0.425 ----- -0.733 RESID 25 (Y): 0.733 0.264 0.071 -1.126 2.645 0.127 RESID 26 (S): -0.010 -0.160 -0.691 -2.444 -0.595 0.400 RESID 27 (W): 2.126 -0.345 -0.708 -2.945 -0.619 -0.074 RESID 28 (S): 0.095 0.282 1.298 -2.108 -0.683 -0.397 RESID 29 (Q): -0.942 0.179 1.060 -1.991 -1.455 -0.076 RESID 30 (F): -4.781 0.542 -0.491 -3.293 -0.628 -0.934 RESID 31 (S): 3.711 0.270 0.031 -1.635 1.606 -0.321 RESID 32 (D): 4.636 0.960 0.522 -1.618 -0.388 0.844 RESID 33 (V): -0.544 -0.122 -1.248 -1.769 -1.448 0.680 RESID 34 (E): 4.250 0.189 1.221 -1.629 0.542 -0.023 RESID 35 (E): 0.814 -0.254 0.231 0.375 -0.977 -0.363 RESID 36 (N): -0.817 -0.143 -1.232 -1.331 -1.601 -0.130 RESID 37 (R): 3.683 0.347 0.523 -2.134 -0.841 -0.155 RESID 38 (T): 1.168 -0.291 -0.430 -1.578 0.111 -0.419 RESID 39 (E): 2.548 -0.425 -0.002 -0.409 -0.805 0.456 RESID 40 (A): 1.774 -0.485 ----- -0.181 -1.855 0.285 RESID 42 (E): 3.232 -0.066 0.861 -0.552 -0.824 0.490 RESID 43 (G): 1.958 ----- -0.816 -0.837 ----- -0.184 RESID 44 (T): -2.965 0.026 -0.541 -2.498 -0.180 -0.657 RESID 45 (E): 2.054 0.118 0.792 0.025 -1.174 0.242 RESID 46 (S): -3.221 -0.108 1.304 -2.145 -1.432 -0.559 RESID 47 (E): 4.266 ----- 0.727 -0.834 -3.668 0.384 RESID 48 (M): 4.231 -0.661 1.451 -1.123 -5.827 0.112 RESID 49 (E): 1.680 -0.393 0.657 -1.353 -1.255 0.184 RESID 50 (T): 3.704 -0.291 ----- 0.332 -1.166 0.429 RESID 52 (S): 5.752 -0.262 0.981 -1.196 -0.570 0.348 RESID 53 (A): 2.878 -0.495 1.345 -0.238 -1.647 0.001 RESID 54 (I): 0.678 0.267 0.482 -0.707 1.185 -0.095 RESID 55 (N): 1.906 -0.161 -0.403 -0.645 -1.388 -0.397 RESID 56 (G): 0.247 ----- -1.078 -1.297 ----- -0.233 RESID 57 (N): 3.391 0.280 ----- -3.458 -1.172 0.107 RESID 59 (S): -1.836 0.007 -0.121 -0.868 -1.417 0.153 RESID 60 (W): 3.796 -0.257 0.955 -0.891 1.583 -0.691 RESID 61 (H): 8.392 -0.440 1.367 -1.497 -0.048 -0.548 RESID 62 (L): 3.579 -0.120 0.930 -0.081 -0.846 -0.253 RESID 63 (A): 1.697 -0.066 3.759 -1.361 -1.705 0.645 RESID 64 (D): -1.301 -0.706 0.355 -0.871 -0.915 -0.401 RESID 65 (S): 1.655 -0.438 ----- -1.479 -1.676 -0.001 RESID 67 (A): 1.735 -0.182 -0.220 0.027 -0.936 -0.097 RESID 68 (V): -1.806 -0.064 ----- -2.498 -0.667 0.289 RESID 69 (N): 3.442 -0.509 0.171 -1.149 -0.201 -0.004 RESID 70 (G): 1.288 ----- 3.817 0.122 ----- -0.116 RESID 71 (A): -2.557 -0.413 -1.864 0.150 -1.902 -0.143 RESID 72 (T): -0.084 0.308 0.809 -0.982 -0.126 0.344 RESID 73 (G): 1.626 ----- 4.359 -0.156 ----- -0.141 RESID 74 (H): -2.921 -1.087 2.290 2.648 -3.580 -0.390 RESID 75 (S): 1.701 -0.463 0.132 1.632 -2.765 -0.175 RESID 76 (S): -0.212 -0.027 0.495 0.718 -1.713 0.161 RESID 77 (S): 1.847 0.104 -0.332 -0.856 -1.011 0.133 RESID 78 (L): 0.085 -0.053 0.400 -1.858 -1.077 0.579 RESID 79 (D): 0.317 -0.185 0.862 -1.139 -0.682 -0.157 RESID 80 (A): -1.943 -0.229 -3.074 -0.276 -2.852 -0.051 RESID 81 (R): -5.046 -0.675 0.272 4.319 2.304 -0.636 RESID 82 (E): -0.359 -0.432 0.900 0.469 -3.885 -0.030 RESID 83 (V): 6.169 -0.381 1.837 0.523 -4.148 0.296 RESID 84 (I): 4.830 -0.659 ----- -0.143 -3.233 0.213 RESID 86 (M): 5.181 -0.177 -1.936 -1.498 -3.582 0.214 RESID 87 (A): 5.551 -0.137 ----- -3.423 -2.123 0.701 RESID 88 (A): 1.178 0.235 2.142 -2.535 0.601 -0.165 RESID 89 (V): 2.792 0.001 -0.259 -3.867 -0.045 0.051 RESID 90 (K): 3.306 -0.074 -1.130 -0.796 -2.989 1.139 RESID 91 (Q): -2.104 -0.157 -3.166 0.235 -2.800 0.504 RESID 92 (A): -4.606 -0.144 0.214 -1.240 -1.866 -0.705 RESID 93 (L): 1.565 0.144 0.218 0.580 -1.015 1.028 RESID 94 (R): -1.824 -0.097 0.038 -0.263 -2.105 -0.234 RESID 95 (E): -3.228 -0.212 1.170 -0.965 -1.544 -0.575 RESID 96 (A): 1.951 -0.212 2.192 -0.281 -0.835 1.062 RESID 97 (G): 2.722 ----- -0.790 -0.439 ----- 0.707 RESID 98 (D): -0.104 -0.235 -0.141 -0.426 -2.078 -0.464 RESID 99 (E): 1.444 0.049 0.115 -3.869 -1.475 0.274 RESID 100 (F): 3.122 -0.559 2.140 -1.722 -8.427 0.886 RESID 101 (E): -3.600 -0.145 -0.834 -1.823 -1.383 -0.638 RESID 102 (L): -3.249 -0.210 ----- 0.374 -1.376 -0.331 RESID 103 (R): -2.963 0.308 -0.473 -0.814 1.201 -0.338 RESID 104 (Y): 3.217 ----- -0.570 -2.933 -5.504 0.334 RESID 105 (R): 1.714 -0.101 -0.554 -1.335 -0.379 -0.475 RESID 106 (R): -2.110 -0.465 0.652 -2.673 -3.008 0.347 RESID 107 (A): -2.501 0.135 -1.520 3.317 0.141 -0.365 RESID 108 (F): 2.968 -0.296 -0.502 0.638 0.543 1.207 RESID 109 (S): 0.109 -0.480 0.575 -2.084 ----- -0.554 RESID 110 (D): -1.935 -0.255 0.324 0.512 -3.076 -0.185 RESID 111 (L): 0.020 0.056 -1.169 -0.823 -0.178 -0.169 RESID 112 (T): -3.106 0.052 0.318 -1.470 -0.907 0.397 RESID 113 (S): 0.204 -0.173 -0.739 -0.842 -0.925 -0.146 RESID 114 (Q): -1.711 -0.263 -1.603 -1.599 -1.457 -0.391 RESID 115 (L): 0.411 -0.153 -0.820 -1.598 -0.296 -0.438 RESID 116 (H): 3.698 0.002 -0.342 0.323 0.133 0.719 RESID 117 (I): 2.968 0.165 0.481 -2.107 0.842 0.379 RESID 118 (T): -5.588 -0.577 ----- -0.401 -6.483 0.623 RESID 120 (G): -4.377 ----- 5.322 -1.639 ----- 0.015 RESID 121 (T): -1.504 -0.663 2.638 -2.135 -3.946 -0.198 RESID 122 (A): -3.330 -0.129 -0.805 -2.020 0.246 -0.296 RESID 123 (Y): 0.985 0.673 -1.035 -2.615 -2.081 0.424 RESID 124 (Q): -2.381 -0.177 0.028 -0.154 -1.340 -0.561 RESID 125 (S): -3.237 -0.158 3.447 -0.867 -2.060 -0.353 RESID 126 (F): -9.282 0.330 -2.224 0.231 -1.400 -1.952 RESID 127 (E): 0.894 -0.050 -2.053 -1.588 -0.435 0.222 RESID 128 (Q): -5.219 -0.314 -0.048 -0.662 -1.662 0.137 RESID 129 (V): -1.797 0.017 0.495 -1.036 -1.542 -1.138 RESID 130 (V): 0.997 0.046 -0.268 -6.465 -0.999 0.548 RESID 131 (N): -1.315 -0.211 2.061 -2.103 -2.315 0.251 RESID 132 (E): 0.064 -0.377 -0.482 -0.749 -2.754 -0.576 RESID 133 (L): 0.520 -0.194 0.099 -0.295 -2.376 -0.482 RESID 134 (F): -3.033 -0.792 0.586 0.336 -2.304 -1.285 RESID 135 (R): 3.458 -0.278 0.204 0.055 -2.152 -0.299 RESID 136 (D): 1.565 0.088 -0.667 -0.055 -1.950 0.479 RESID 137 (G): 1.773 ----- 0.059 -1.159 ----- -0.151 RESID 138 (V): -2.071 -0.011 0.205 0.734 -1.403 0.573 RESID 139 (N): -8.039 -0.965 -0.802 -0.974 -1.603 -1.824 RESID 140 (W): -2.918 -0.103 -0.516 -0.051 0.858 -0.502 RESID 141 (G): -0.819 ----- 0.950 -0.161 ----- -0.142 RESID 142 (R): -0.441 -0.189 -1.210 -0.510 -0.331 0.590 RESID 143 (I): -0.279 -0.263 -0.892 1.306 -1.774 -0.582 RESID 144 (V): 0.991 0.287 0.334 1.089 -1.478 0.228 RESID 145 (A): -1.119 0.101 -1.030 0.037 -0.961 0.056 RESID 146 (F): -0.131 0.361 -0.184 -1.509 -1.073 -0.387 RESID 147 (F): -0.060 -0.373 0.785 -0.992 0.759 0.090 RESID 148 (S): -2.220 0.334 0.848 1.301 -0.541 1.052 RESID 149 (F): 4.176 -0.658 -2.117 0.473 -0.653 0.765 RESID 150 (G): -1.525 ----- 0.500 0.311 ----- -0.362 RESID 151 (G): -0.634 ----- -0.767 1.474 ----- 0.520 RESID 152 (A): 0.317 -0.439 -1.114 0.531 -1.738 -0.016 RESID 153 (L): -1.824 -0.110 1.961 -3.056 -1.344 0.396 RESID 154 (C): 2.177 0.106 ----- 1.502 -0.475 0.393 RESID 155 (V): -2.186 0.074 -1.041 -0.208 -0.229 0.578 RESID 156 (E): 0.054 -0.310 -0.447 -0.304 -1.955 0.487 RESID 157 (S): -2.753 ----- -1.366 1.057 -2.144 -0.634 RESID 158 (V): 0.461 0.072 1.527 -0.118 -1.089 -1.165 RESID 159 (D): 2.628 -0.436 0.562 -0.316 -1.154 0.695 RESID 160 (K): -2.084 -0.294 -1.275 -0.879 -2.811 -0.086 RESID 161 (E): -3.375 -0.580 0.257 0.217 -6.612 -0.560 RESID 162 (M): 0.716 -0.350 0.606 -3.397 -2.858 0.579 RESID 163 (Q): -2.382 -0.051 0.548 0.476 -2.320 -0.285 RESID 164 (V): -2.168 0.153 -0.744 -2.269 -1.574 0.288 RESID 165 (L): 0.622 -0.501 -4.260 -0.383 -2.801 0.139 RESID 166 (V): -1.593 0.234 -0.380 0.420 -1.828 -0.164 RESID 167 (S): -4.974 ----- 0.352 -1.174 -0.818 0.390 RESID 168 (R): 1.312 -0.032 -2.677 -0.354 -1.776 -1.341 RESID 169 (I): 0.678 0.307 0.129 -0.493 -0.446 0.545 RESID 170 (A): -2.368 0.056 0.582 -0.478 -1.535 -0.031 RESID 171 (A): -1.821 -0.071 1.608 -0.328 -1.415 -0.109 RESID 172 (W): 4.359 -0.030 -1.073 -1.022 -1.129 1.338 RESID 173 (M): -2.256 -0.225 -2.410 1.958 -3.062 1.161 RESID 174 (A): 0.486 0.013 -0.719 -0.483 -1.682 0.234 RESID 175 (T): 2.793 -0.019 -1.903 -0.346 -1.181 0.473 RESID 176 (Y): 0.351 -0.264 1.480 0.304 -0.863 0.647 RESID 177 (L): -1.238 -0.178 -0.487 -0.349 -1.012 -0.096 RESID 178 (N): 2.454 -0.285 -1.166 0.242 -0.408 0.319 RESID 179 (D): -3.208 0.302 0.681 -0.619 -1.835 0.847 RESID 180 (H): -2.516 -0.308 -0.943 -1.450 -2.844 0.513 RESID 181 (L): -5.219 -0.202 -1.852 -2.089 -0.482 -1.028 RESID 182 (E): 0.181 -0.148 ----- 0.303 -1.311 0.409 RESID 184 (W): -1.371 ----- -0.027 5.466 -0.306 -0.270 RESID 185 (I): 3.004 0.207 0.398 -0.682 -1.789 -0.215 RESID 186 (Q): -2.059 0.041 0.679 -0.814 -1.480 0.343 RESID 187 (E): -0.185 -0.273 -2.442 -0.879 -1.391 -0.926 RESID 188 (N): -2.262 -0.574 -1.431 0.203 -1.146 -1.201 RESID 189 (G): -1.135 ----- 1.487 -0.071 ----- -0.775 RESID 190 (G): -2.461 ----- -2.428 -1.405 ----- 0.706 RESID 191 (W): -6.453 0.065 1.212 -0.287 0.042 0.818 RESID 192 (D): -1.711 -0.326 1.266 -0.161 -0.902 1.416 RESID 193 (T): 1.363 0.167 -1.307 0.294 -1.604 0.319 RESID 194 (F): -1.552 -0.064 -0.366 -0.774 -2.622 -2.314 RESID 195 (V): -2.092 0.018 0.048 -0.800 -0.852 -0.417 RESID 196 (E): -0.578 -0.154 -1.206 -1.343 -1.021 -0.851 RESID 197 (L): -3.126 -0.298 0.390 -1.528 0.023 -0.152 RESID 198 (Y): -2.903 -0.131 -0.693 -1.017 -1.320 -0.083 RESID 199 (G): 2.663 ----- -1.345 -1.116 ----- -0.439 RESID 200 (N): -0.196 -0.270 0.009 -0.591 -3.191 0.526 RESID 201 (N): 1.476 0.057 0.433 2.121 -0.321 0.437 RESID 202 (A): 0.250 -0.064 0.467 -1.138 -2.001 -0.496 RESID 203 (A): 4.404 -0.817 0.529 -0.682 -1.453 -0.799 RESID 204 (A): 1.892 -0.082 1.952 -0.695 -1.035 -0.130 RESID 205 (E): 1.000 -0.395 0.683 0.072 -1.471 0.145 RESID 206 (S): -1.159 -0.058 -0.231 -1.940 -0.958 -0.570 RESID 207 (R): 1.227 -0.368 1.623 0.160 -3.285 -0.046 RESID 208 (K): -0.832 -0.251 1.992 -0.711 -1.496 -0.205 RESID 209 (G): 0.735 ----- -0.309 -0.760 ----- 0.138 RESID 210 (Q): 1.953 -0.411 2.164 -0.917 -0.225 0.012 RESID 211 (E): 0.723 -0.322 -0.880 -0.027 -1.422 -0.085 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 202 Average Difference: -0.002 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 211 Average Difference: 0.108 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 190 Average Difference: -0.028 +/- 1.360 ppm DATA CS_STAT_INFO CA RMS: 1.532 ppm Count: 202 Average Difference: 0.724 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 2.147 ppm Count: 186 Average Difference: 1.322 +/- 1.697 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 202 Average Difference: 0.030 +/- 0.576 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 123.519 -6.230 RESID 2 (H): CA 56.562 56.562 55.206 1.356 RESID 2 (H): CB 38.023 38.023 33.652 4.371 RESID 2 (H): H 7.364 7.364 8.203 -0.839 RESID 4 (M): N 119.272 119.272 119.904 -0.632 RESID 4 (M): HA 4.120 4.120 4.422 -0.302 RESID 4 (M): C 176.438 176.438 175.647 0.791 RESID 4 (M): CA 55.341 55.341 55.104 0.237 RESID 4 (M): CB 29.313 29.313 33.335 -4.022 RESID 4 (M): H 8.114 8.114 7.637 0.477 RESID 5 (S): N 116.171 116.171 113.429 2.742 RESID 5 (S): HA 4.169 4.169 4.019 0.150 RESID 5 (S): C 174.320 174.320 173.642 0.678 RESID 5 (S): CA 57.898 57.898 59.877 -1.979 RESID 5 (S): CB 62.533 62.533 62.708 -0.175 RESID 5 (S): H 8.224 8.224 8.140 0.084 RESID 6 (Q): N 122.317 122.317 116.920 5.397 RESID 6 (Q): HA 4.224 4.224 4.347 -0.123 RESID 6 (Q): C 176.418 176.418 175.541 0.877 RESID 6 (Q): CA 55.900 55.900 56.024 -0.124 RESID 6 (Q): CB 28.810 28.810 29.622 -0.812 RESID 6 (Q): H 8.333 8.333 7.606 0.727 RESID 7 (S): N 116.584 116.584 118.298 -1.714 RESID 7 (S): HA 4.292 4.292 4.025 0.267 RESID 7 (S): C 175.441 175.441 175.466 -0.025 RESID 7 (S): CA 57.681 57.681 63.015 -5.334 RESID 7 (S): CB 61.916 61.916 63.382 -1.466 RESID 7 (S): H 8.221 8.221 7.783 0.438 RESID 8 (N): N 119.382 119.382 119.695 -0.313 RESID 8 (N): HA 4.508 4.508 4.595 -0.087 RESID 8 (N): C 177.259 177.259 177.930 -0.671 RESID 8 (N): CA 55.284 55.284 56.628 -1.344 RESID 8 (N): CB 36.664 36.664 37.286 -0.622 RESID 8 (N): H 8.388 8.388 9.091 -0.703 RESID 9 (R): N 119.216 119.216 121.111 -1.895 RESID 9 (R): HA 3.865 3.865 4.102 -0.237 RESID 9 (R): C 176.817 176.817 178.585 -1.768 RESID 9 (R): CA 58.879 58.879 59.303 -0.424 RESID 9 (R): CB 31.310 31.310 29.506 1.804 RESID 9 (R): H 7.814 7.814 8.310 -0.496 RESID 10 (E): N 117.009 117.009 120.831 -3.822 RESID 10 (E): HA 3.833 3.833 4.127 -0.294 RESID 10 (E): C 179.475 179.475 178.702 0.773 RESID 10 (E): CA 58.800 58.800 59.531 -0.731 RESID 10 (E): CB 28.993 28.993 29.693 -0.700 RESID 10 (E): H 7.959 7.959 8.353 -0.394 RESID 11 (L): N 119.956 119.956 119.080 0.876 RESID 11 (L): HA 4.132 4.132 3.937 0.195 RESID 11 (L): C 178.096 178.096 179.151 -1.055 RESID 11 (L): CA 57.201 57.201 57.902 -0.701 RESID 11 (L): CB 39.918 39.918 41.310 -1.392 RESID 11 (L): H 7.806 7.806 8.588 -0.782 RESID 12 (V): N 117.702 117.702 116.097 1.605 RESID 12 (V): HA 3.667 3.667 3.837 -0.170 RESID 12 (V): C 176.997 176.997 177.939 -0.942 RESID 12 (V): CA 67.088 67.088 65.254 1.834 RESID 12 (V): CB 30.968 30.968 30.748 0.220 RESID 12 (V): H 7.690 7.690 7.559 0.131 RESID 13 (V): N 116.390 116.390 122.971 -6.581 RESID 13 (V): HA 3.779 3.779 3.540 0.239 RESID 13 (V): C 178.416 178.416 178.024 0.392 RESID 13 (V): CA 65.912 65.912 67.043 -1.131 RESID 13 (V): CB 28.593 28.593 31.255 -2.662 RESID 13 (V): H 8.238 8.238 8.157 0.081 RESID 14 (D): N 120.318 120.318 121.017 -0.699 RESID 14 (D): HA 3.872 3.872 4.386 -0.514 RESID 14 (D): C 177.040 177.040 178.951 -1.911 RESID 14 (D): CA 57.978 57.978 58.140 -0.162 RESID 14 (D): CB 42.258 42.258 40.352 1.906 RESID 14 (D): H 7.954 7.954 8.294 -0.340 RESID 15 (F): N 119.817 119.817 119.124 0.693 RESID 15 (F): HA 4.150 4.150 4.335 -0.185 RESID 15 (F): C 177.876 177.876 178.184 -0.308 RESID 15 (F): CA 62.475 62.475 61.386 1.089 RESID 15 (F): CB 38.582 38.582 39.122 -0.540 RESID 15 (F): H 8.293 8.293 7.701 0.592 RESID 16 (L): N 116.294 116.294 121.345 -5.051 RESID 16 (L): HA 3.816 3.816 3.959 -0.143 RESID 16 (L): C 175.618 175.618 179.119 -3.501 RESID 16 (L): CA 57.578 57.578 58.084 -0.506 RESID 16 (L): CB 40.340 40.340 41.663 -1.323 RESID 16 (L): H 8.736 8.736 8.882 -0.146 RESID 17 (S): N 113.580 113.580 114.728 -1.148 RESID 17 (S): HA 3.771 3.771 3.972 -0.201 RESID 17 (S): C 176.980 176.980 176.467 0.513 RESID 17 (S): CA 61.654 61.654 62.046 -0.392 RESID 17 (S): CB 60.854 60.854 62.832 -1.978 RESID 17 (S): H 8.352 8.352 8.457 -0.105 RESID 18 (Y): N 124.508 124.508 121.845 2.663 RESID 18 (Y): HA 4.184 4.184 4.065 0.119 RESID 18 (Y): C 177.996 177.996 176.967 1.029 RESID 18 (Y): CA 59.279 59.279 61.311 -2.032 RESID 18 (Y): CB 36.345 36.345 38.498 -2.153 RESID 18 (Y): H 8.192 8.192 7.861 0.331 RESID 19 (K): N 119.766 119.766 118.335 1.431 RESID 19 (K): HA 3.742 3.742 3.988 -0.246 RESID 19 (K): C 179.974 179.974 179.163 0.811 RESID 19 (K): CA 56.083 56.083 58.865 -2.783 RESID 19 (K): CB 28.650 28.650 32.240 -3.590 RESID 19 (K): H 8.224 8.224 7.702 0.522 RESID 20 (L): N 118.032 118.032 121.194 -3.162 RESID 20 (L): HA 3.968 3.968 4.002 -0.034 RESID 20 (L): C 179.654 179.654 178.774 0.880 RESID 20 (L): CA 57.978 57.978 58.005 -0.027 RESID 20 (L): CB 39.438 39.438 41.054 -1.616 RESID 20 (L): H 8.538 8.538 8.489 0.049 RESID 21 (S): N 117.253 117.253 114.622 2.631 RESID 21 (S): HA 4.292 4.292 4.263 0.029 RESID 21 (S): C 178.356 178.356 176.842 1.514 RESID 21 (S): CA 60.375 60.375 61.748 -1.373 RESID 21 (S): CB 61.836 61.836 62.556 -0.720 RESID 21 (S): H 8.265 8.265 7.965 0.300 RESID 22 (Q): N 122.555 122.555 119.816 2.739 RESID 22 (Q): HA 3.806 3.806 4.176 -0.370 RESID 22 (Q): C 176.997 176.997 176.932 0.065 RESID 22 (Q): CA 57.578 57.578 57.880 -0.302 RESID 22 (Q): CB 27.132 27.132 29.014 -1.881 RESID 22 (Q): H 7.614 7.614 7.517 0.097 RESID 23 (K): N 116.070 116.070 115.981 0.089 RESID 23 (K): HA 4.238 4.238 4.614 -0.376 RESID 23 (K): C 175.419 175.419 176.322 -0.903 RESID 23 (K): CA 52.943 52.943 56.289 -3.346 RESID 23 (K): CB 31.048 31.048 34.358 -3.310 RESID 23 (K): H 7.149 7.149 7.855 -0.706 RESID 24 (G): N 105.373 105.373 107.106 -1.733 RESID 24 (G): C 173.680 173.680 174.875 -1.195 RESID 24 (G): CA 44.313 44.313 45.946 -1.633 RESID 24 (G): H 7.510 7.510 8.166 -0.656 RESID 25 (Y): N 119.630 119.630 119.686 -0.056 RESID 25 (Y): HA 4.447 4.447 4.130 0.317 RESID 25 (Y): C 174.779 174.779 174.828 -0.049 RESID 25 (Y): CA 57.761 57.761 61.012 -3.251 RESID 25 (Y): CB 39.301 39.301 37.730 1.571 RESID 25 (Y): H 7.811 7.811 8.485 -0.674 RESID 26 (S): N 115.692 115.692 113.692 2.000 RESID 26 (S): HA 4.184 4.184 4.634 -0.450 RESID 26 (S): C 173.860 173.860 173.815 0.045 RESID 26 (S): CA 56.083 56.083 57.618 -1.535 RESID 26 (S): CB 63.275 63.275 64.234 -0.959 RESID 26 (S): H 8.465 8.465 8.166 0.299 RESID 27 (W): N 126.635 126.635 121.184 5.451 RESID 27 (W): HA 4.211 4.211 4.337 -0.126 RESID 27 (W): C 176.278 176.278 175.341 0.937 RESID 27 (W): CA 58.400 58.400 58.118 0.282 RESID 27 (W): CB 29.210 29.210 28.792 0.418 RESID 27 (W): H 8.784 8.784 8.529 0.255 RESID 28 (S): N 113.615 113.615 112.476 1.139 RESID 28 (S): HA 4.238 4.238 4.279 -0.041 RESID 28 (S): C 177.719 177.719 175.569 2.150 RESID 28 (S): CA 58.640 58.640 59.249 -0.609 RESID 28 (S): CB 61.996 61.996 63.913 -1.917 RESID 28 (S): H 8.060 8.060 8.003 0.057 RESID 29 (Q): N 119.782 119.782 120.263 -0.481 RESID 29 (Q): HA 4.147 4.147 4.071 0.076 RESID 29 (Q): C 179.435 179.435 176.031 3.404 RESID 29 (Q): CA 56.379 56.379 57.221 -0.842 RESID 29 (Q): CB 27.235 27.235 29.118 -1.883 RESID 29 (Q): H 7.335 7.335 8.177 -0.842 RESID 30 (F): N 114.022 114.022 115.503 -1.481 RESID 30 (F): HA 4.633 4.633 4.550 0.083 RESID 30 (F): C 175.141 175.141 175.299 -0.158 RESID 30 (F): CA 56.163 56.163 55.246 0.917 RESID 30 (F): CB 37.840 37.840 39.049 -1.209 RESID 30 (F): H 6.758 6.758 7.772 -1.014 RESID 31 (S): N 114.591 114.591 114.810 -0.219 RESID 31 (S): HA 4.238 4.238 2.917 1.321 RESID 31 (S): C 173.660 173.660 174.870 -1.210 RESID 31 (S): CA 57.841 57.841 59.468 -1.627 RESID 31 (S): CB 63.275 63.275 63.339 -0.064 RESID 31 (S): H 7.464 7.464 7.551 -0.087 RESID 32 (D): N 122.131 122.131 118.867 3.264 RESID 32 (D): HA 4.466 4.466 4.370 0.096 RESID 32 (D): C 175.938 175.938 175.505 0.433 RESID 32 (D): CA 53.446 53.446 55.149 -1.703 RESID 32 (D): CB 39.701 39.701 39.131 0.570 RESID 32 (D): H 8.223 8.223 8.403 -0.180 RESID 33 (V): N 118.757 118.757 112.377 6.380 RESID 33 (V): HA 3.860 3.860 3.579 0.281 RESID 33 (V): C 176.001 176.001 176.055 -0.054 RESID 33 (V): CA 61.574 61.574 63.538 -1.964 RESID 33 (V): CB 31.310 31.310 29.124 2.186 RESID 33 (V): H 7.819 7.819 7.816 0.003 RESID 34 (E): N 123.761 123.761 115.665 8.096 RESID 34 (E): HA 3.919 3.919 4.153 -0.234 RESID 34 (E): C 176.340 176.340 175.115 1.225 RESID 34 (E): CA 55.523 55.523 58.502 -2.979 RESID 34 (E): CB 28.993 28.993 29.071 -0.078 RESID 34 (E): H 8.310 8.310 8.450 -0.140 RESID 35 (E): N 121.432 121.432 115.175 6.257 RESID 35 (E): HA 4.224 4.224 4.521 -0.297 RESID 35 (E): C 175.838 175.838 174.757 1.081 RESID 35 (E): CA 56.163 56.163 57.395 -1.232 RESID 35 (E): CB 28.913 28.913 31.177 -2.264 RESID 35 (E): H 8.026 8.026 7.976 0.050 RESID 36 (N): N 119.135 119.135 115.753 3.382 RESID 36 (N): HA 4.481 4.481 4.846 -0.365 RESID 36 (N): C 174.719 174.719 174.693 0.026 RESID 36 (N): CA 52.704 52.704 54.178 -1.474 RESID 36 (N): CB 37.680 37.680 40.338 -2.658 RESID 36 (N): H 8.364 8.364 8.519 -0.155 RESID 37 (R): N 121.686 121.686 118.901 2.785 RESID 37 (R): HA 4.410 4.410 4.534 -0.124 RESID 37 (R): C 176.158 176.158 174.672 1.486 RESID 37 (R): CA 55.261 55.261 56.980 -1.719 RESID 37 (R): CB 29.290 29.290 32.094 -2.804 RESID 37 (R): H 8.192 8.192 8.326 -0.134 RESID 38 (T): N 115.736 115.736 114.960 0.776 RESID 38 (T): HA 4.206 4.206 4.478 -0.272 RESID 38 (T): C 174.120 174.120 172.683 1.437 RESID 38 (T): CA 61.254 61.254 62.151 -0.897 RESID 38 (T): CB 68.686 68.686 69.502 -0.816 RESID 38 (T): H 8.167 8.167 7.994 0.173 RESID 39 (E): N 123.072 123.072 122.875 0.197 RESID 39 (E): HA 4.103 4.103 4.629 -0.526 RESID 39 (E): C 175.359 175.359 174.842 0.517 RESID 39 (E): CA 55.341 55.341 55.893 -0.552 RESID 39 (E): CB 29.050 29.050 31.957 -2.907 RESID 39 (E): H 8.292 8.292 8.253 0.039 RESID 40 (A): N 126.162 126.162 127.285 -1.123 RESID 40 (A): HA 4.169 4.169 4.764 -0.595 RESID 40 (A): CA 49.587 49.587 50.297 -0.710 RESID 40 (A): CB 16.824 16.824 19.105 -2.281 RESID 40 (A): H 8.253 8.253 8.372 -0.119 RESID 42 (E): N 121.009 121.009 118.898 2.111 RESID 42 (E): HA 4.049 4.049 4.426 -0.377 RESID 42 (E): C 176.857 176.857 175.186 1.671 RESID 42 (E): CA 56.322 56.322 56.219 0.103 RESID 42 (E): CB 29.233 29.233 30.874 -1.641 RESID 42 (E): H 8.447 8.447 8.457 -0.010 RESID 43 (G): N 110.039 110.039 109.043 0.996 RESID 43 (G): C 174.180 174.180 173.315 0.865 RESID 43 (G): CA 44.496 44.496 44.498 -0.002 RESID 43 (G): H 8.406 8.406 8.296 0.110 RESID 44 (T): N 113.014 113.014 113.811 -0.797 RESID 44 (T): HA 4.130 4.130 4.547 -0.417 RESID 44 (T): C 174.599 174.599 174.181 0.418 RESID 44 (T): CA 61.174 61.174 62.022 -0.848 RESID 44 (T): CB 68.766 68.766 70.053 -1.287 RESID 44 (T): H 7.952 7.952 8.101 -0.149 RESID 45 (E): N 122.904 122.904 125.798 -2.894 RESID 45 (E): HA 4.157 4.157 4.584 -0.427 RESID 45 (E): C 177.119 177.119 176.067 1.052 RESID 45 (E): CA 56.140 56.140 56.405 -0.265 RESID 45 (E): CB 28.571 28.571 29.297 -0.726 RESID 45 (E): H 8.524 8.524 8.766 -0.242 RESID 46 (S): N 115.236 115.236 116.358 -1.122 RESID 46 (S): HA 4.120 4.120 4.461 -0.341 RESID 46 (S): C 176.320 176.320 175.218 1.102 RESID 46 (S): CA 58.240 58.240 58.020 0.220 RESID 46 (S): CB 62.236 62.236 63.109 -0.873 RESID 46 (S): H 8.053 8.053 8.588 -0.535 RESID 47 (E): N 122.899 122.899 120.862 2.037 RESID 47 (E): C 177.319 177.319 176.849 0.470 RESID 47 (E): CA 56.882 56.882 56.864 0.018 RESID 47 (E): CB 27.155 27.155 29.431 -2.276 RESID 47 (E): H 8.455 8.455 8.460 -0.005 RESID 48 (M): N 119.852 119.852 118.919 0.933 RESID 48 (M): HA 4.076 4.076 4.359 -0.283 RESID 48 (M): C 176.280 176.280 175.907 0.373 RESID 48 (M): CA 55.204 55.204 55.041 0.163 RESID 48 (M): CB 28.993 28.993 32.840 -3.848 RESID 48 (M): H 8.112 8.112 7.486 0.626 RESID 49 (E): N 121.542 121.542 118.328 3.214 RESID 49 (E): HA 4.049 4.049 4.037 0.012 RESID 49 (E): C 175.978 175.978 174.927 1.051 RESID 49 (E): CA 55.843 55.843 56.975 -1.132 RESID 49 (E): CB 28.970 28.970 28.390 0.581 RESID 49 (E): H 8.318 8.318 8.049 0.269 RESID 50 (T): N 117.711 117.711 114.735 2.976 RESID 50 (T): HA 4.400 4.400 4.673 -0.273 RESID 50 (T): CA 58.959 58.959 60.272 -1.313 RESID 50 (T): CB 68.606 68.606 68.651 -0.045 RESID 50 (T): H 8.161 8.161 8.111 0.050 RESID 52 (S): N 115.578 115.578 110.942 4.636 RESID 52 (S): HA 4.206 4.206 4.775 -0.569 RESID 52 (S): C 174.200 174.200 174.341 -0.141 RESID 52 (S): CA 57.818 57.818 59.336 -1.518 RESID 52 (S): CB 62.613 62.613 64.442 -1.829 RESID 52 (S): H 8.273 8.273 8.513 -0.240 RESID 53 (A): N 125.481 125.481 124.093 1.388 RESID 53 (A): HA 4.130 4.130 4.586 -0.456 RESID 53 (A): C 177.676 177.676 176.268 1.408 RESID 53 (A): CA 51.665 51.665 52.915 -1.250 RESID 53 (A): CB 17.783 17.783 20.005 -2.222 RESID 53 (A): H 8.198 8.198 8.231 -0.033 RESID 54 (I): N 118.559 118.559 116.542 2.017 RESID 54 (I): HA 4.002 4.002 4.200 -0.198 RESID 54 (I): C 175.861 175.861 173.912 1.949 RESID 54 (I): CA 61.494 61.494 61.672 -0.178 RESID 54 (I): CB 37.304 37.304 38.850 -1.546 RESID 54 (I): H 7.931 7.931 7.926 0.005 RESID 55 (N): N 121.305 121.305 118.735 2.570 RESID 55 (N): HA 4.603 4.603 4.504 0.099 RESID 55 (N): C 175.159 175.159 175.245 -0.086 RESID 55 (N): CA 52.646 52.646 53.621 -0.975 RESID 55 (N): CB 37.783 37.783 38.278 -0.495 RESID 55 (N): H 8.354 8.354 8.184 0.170 RESID 56 (G): N 108.575 108.575 109.827 -1.252 RESID 56 (G): C 173.083 173.083 173.654 -0.571 RESID 56 (G): CA 44.393 44.393 45.306 -0.913 RESID 56 (G): H 8.135 8.135 8.232 -0.097 RESID 57 (N): N 118.964 118.964 116.702 2.262 RESID 57 (N): HA 4.577 4.577 4.475 0.102 RESID 57 (N): CA 50.249 50.249 53.145 -2.896 RESID 57 (N): CB 36.824 36.824 37.459 -0.635 RESID 57 (N): H 8.023 8.023 8.462 -0.439 RESID 59 (S): N 114.705 114.705 115.104 -0.399 RESID 59 (S): HA 4.130 4.130 4.374 -0.244 RESID 59 (S): C 174.182 174.182 174.331 -0.149 RESID 59 (S): CA 58.217 58.217 56.429 1.788 RESID 59 (S): CB 62.133 62.133 62.844 -0.711 RESID 59 (S): H 8.199 8.199 7.814 0.385 RESID 60 (W): N 121.696 121.696 126.630 -4.934 RESID 60 (W): HA 4.174 4.174 5.054 -0.880 RESID 60 (W): C 177.557 177.557 176.141 1.416 RESID 60 (W): CA 56.482 56.482 54.638 1.845 RESID 60 (W): CB 28.274 28.274 27.966 0.308 RESID 60 (W): H 7.732 7.732 7.941 -0.209 RESID 61 (H): N 126.461 126.461 120.466 5.995 RESID 61 (H): HA 4.094 4.094 4.652 -0.558 RESID 61 (H): C 177.557 177.557 175.814 1.743 RESID 61 (H): CA 56.379 56.379 56.695 -0.316 RESID 61 (H): CB 30.032 30.032 30.560 -0.528 RESID 61 (H): H 7.869 7.869 8.016 -0.147 RESID 62 (L): N 122.899 122.899 118.329 4.570 RESID 62 (L): HA 4.262 4.262 4.020 0.242 RESID 62 (L): C 176.717 176.717 176.388 0.329 RESID 62 (L): CA 53.982 53.982 55.429 -1.447 RESID 62 (L): CB 40.477 40.477 40.061 0.416 RESID 62 (L): H 7.804 7.804 8.209 -0.405 RESID 63 (A): N 123.773 123.773 121.684 2.089 RESID 63 (A): HA 4.049 4.049 4.219 -0.170 RESID 63 (A): C 179.954 179.954 176.581 3.373 RESID 63 (A): CA 51.448 51.448 52.026 -0.578 RESID 63 (A): CB 17.383 17.383 19.671 -2.288 RESID 63 (A): H 8.087 8.087 8.019 0.068 RESID 64 (D): N 118.510 118.510 119.091 -0.581 RESID 64 (D): HA 4.080 4.080 4.430 -0.350 RESID 64 (D): C 175.601 175.601 177.098 -1.497 RESID 64 (D): CA 53.366 53.366 55.364 -1.998 RESID 64 (D): CB 39.941 39.941 40.878 -0.937 RESID 64 (D): H 8.091 8.091 8.569 -0.478 RESID 65 (S): N 116.189 116.189 115.035 1.154 RESID 65 (S): HA 4.576 4.576 4.517 0.059 RESID 65 (S): CA 55.443 55.443 57.382 -1.939 RESID 65 (S): CB 62.396 62.396 63.944 -1.548 RESID 65 (S): H 7.978 7.978 7.982 -0.004 RESID 67 (A): N 123.399 123.399 127.747 -4.348 RESID 67 (A): HA 4.200 4.200 4.576 -0.376 RESID 67 (A): C 177.579 177.579 176.532 1.047 RESID 67 (A): CA 51.528 51.528 52.641 -1.113 RESID 67 (A): CB 17.566 17.566 19.512 -1.946 RESID 67 (A): H 8.173 8.173 8.348 -0.175 RESID 68 (V): N 118.835 118.835 115.484 3.351 RESID 68 (V): HA 3.798 3.798 4.306 -0.508 RESID 68 (V): CA 61.037 61.037 60.986 0.051 RESID 68 (V): CB 31.310 31.310 30.831 0.479 RESID 68 (V): H 7.927 7.927 7.911 0.016 RESID 69 (N): N 121.197 121.197 118.757 2.440 RESID 69 (N): HA 4.026 4.026 4.505 -0.479 RESID 69 (N): C 175.399 175.399 175.429 -0.030 RESID 69 (N): CA 52.726 52.726 53.635 -0.908 RESID 69 (N): CB 37.783 37.783 37.762 0.021 RESID 69 (N): H 8.353 8.353 8.204 0.149 RESID 70 (G): N 109.223 109.223 107.754 1.469 RESID 70 (G): C 177.057 177.057 173.286 3.771 RESID 70 (G): CA 44.553 44.553 45.322 -0.769 RESID 70 (G): H 8.248 8.248 7.924 0.324 RESID 71 (A): N 123.297 123.297 122.531 0.766 RESID 71 (A): HA 4.187 4.187 4.325 -0.138 RESID 71 (A): C 175.459 175.459 176.633 -1.174 RESID 71 (A): CA 51.767 51.767 51.693 0.074 RESID 71 (A): CB 17.543 17.543 19.222 -1.679 RESID 71 (A): H 8.065 8.065 7.653 0.412 RESID 72 (T): N 112.143 112.143 112.045 0.098 RESID 72 (T): HA 4.228 4.228 3.972 0.256 RESID 72 (T): C 174.999 174.999 173.948 1.051 RESID 72 (T): CA 61.094 61.094 63.091 -1.997 RESID 72 (T): CB 68.766 68.766 68.749 0.017 RESID 72 (T): H 8.024 8.024 8.348 -0.324 RESID 73 (G): N 110.365 110.365 110.746 -0.381 RESID 73 (G): C 177.297 177.297 173.178 4.119 RESID 73 (G): CA 44.473 44.473 46.033 -1.560 RESID 73 (G): H 8.235 8.235 8.883 -0.648 RESID 74 (H): N 117.513 117.513 118.250 -0.737 RESID 74 (H): HA 3.771 3.771 4.806 -1.035 RESID 74 (H): C 177.539 177.539 174.908 2.631 RESID 74 (H): CA 58.959 58.959 55.943 3.016 RESID 74 (H): CB 27.155 27.155 32.303 -5.148 RESID 74 (H): H 7.853 7.853 8.077 -0.224 RESID 75 (S): N 116.469 116.469 114.828 1.641 RESID 75 (S): HA 4.184 4.184 4.250 -0.066 RESID 75 (S): C 174.442 174.442 175.167 -0.725 RESID 75 (S): CA 59.998 59.998 59.009 0.989 RESID 75 (S): CB 62.156 62.156 62.427 -0.271 RESID 75 (S): H 8.171 8.171 8.841 -0.670 RESID 76 (S): N 117.508 117.508 116.043 1.465 RESID 76 (S): HA 4.400 4.400 4.240 0.160 RESID 76 (S): C 176.360 176.360 174.766 1.594 RESID 76 (S): CA 60.398 60.398 59.800 0.598 RESID 76 (S): CB 61.676 61.676 63.823 -2.147 RESID 76 (S): H 8.267 8.267 8.592 -0.325 RESID 77 (S): N 116.826 116.826 115.145 1.681 RESID 77 (S): HA 4.428 4.428 4.479 -0.051 RESID 77 (S): C 174.420 174.420 174.449 -0.029 RESID 77 (S): CA 58.160 58.160 59.236 -1.076 RESID 77 (S): CB 62.156 62.156 63.290 -1.134 RESID 77 (S): H 8.221 8.221 8.070 0.151 RESID 78 (L): N 123.344 123.344 122.982 0.362 RESID 78 (L): HA 4.187 4.187 4.818 -0.631 RESID 78 (L): C 176.960 176.960 176.231 0.729 RESID 78 (L): CA 54.484 54.484 54.829 -0.345 RESID 78 (L): CB 40.877 40.877 42.083 -1.206 RESID 78 (L): H 8.124 8.124 8.779 -0.655 RESID 79 (D): N 120.233 120.233 118.339 1.894 RESID 79 (D): HA 4.187 4.187 4.508 -0.321 RESID 79 (D): C 175.698 175.698 176.622 -0.924 RESID 79 (D): CA 53.685 53.685 54.563 -0.878 RESID 79 (D): CB 40.260 40.260 40.970 -0.710 RESID 79 (D): H 8.085 8.085 8.070 0.015 RESID 80 (A): N 124.162 124.162 124.311 -0.149 RESID 80 (A): HA 4.243 4.243 3.961 0.282 RESID 80 (A): C 174.240 174.240 176.708 -2.468 RESID 80 (A): CA 51.745 51.745 53.485 -1.740 RESID 80 (A): CB 17.783 17.783 17.047 0.736 RESID 80 (A): H 8.021 8.021 8.623 -0.602 RESID 81 (R): N 118.969 118.969 114.303 4.666 RESID 81 (R): HA 3.784 3.784 4.359 -0.575 RESID 81 (R): C 175.961 175.961 176.049 -0.088 RESID 81 (R): CA 60.398 60.398 56.173 4.225 RESID 81 (R): CB 31.390 31.390 30.571 0.819 RESID 81 (R): H 7.982 7.982 7.963 0.019 RESID 82 (E): N 121.244 121.244 123.445 -2.201 RESID 82 (E): HA 4.133 4.133 4.350 -0.217 RESID 82 (E): C 175.858 175.858 175.951 -0.093 RESID 82 (E): CA 55.843 55.843 56.521 -0.678 RESID 82 (E): CB 28.993 28.993 28.685 0.308 RESID 82 (E): H 8.269 8.269 8.254 0.015 RESID 83 (V): N 122.640 122.640 120.213 2.427 RESID 83 (V): HA 4.076 4.076 4.534 -0.458 RESID 83 (V): C 176.340 176.340 175.437 0.903 RESID 83 (V): CA 61.197 61.197 60.374 0.823 RESID 83 (V): CB 29.392 29.392 33.415 -4.023 RESID 83 (V): H 8.659 8.659 7.834 0.825 RESID 84 (I): N 125.570 125.570 116.247 9.323 RESID 84 (I): HA 3.953 3.953 4.785 -0.832 RESID 84 (I): CA 57.738 57.738 57.606 0.132 RESID 84 (I): CB 37.121 37.121 40.053 -2.932 RESID 84 (I): H 8.296 8.296 7.983 0.313 RESID 86 (M): N 121.775 121.775 116.054 5.721 RESID 86 (M): HA 4.130 4.130 4.598 -0.468 RESID 86 (M): C 174.882 174.882 174.921 -0.039 RESID 86 (M): CA 55.580 55.580 54.983 0.597 RESID 86 (M): CB 28.890 28.890 32.888 -3.998 RESID 86 (M): H 8.269 8.269 7.648 0.621 RESID 87 (A): N 124.741 124.741 120.411 4.330 RESID 87 (A): HA 4.160 4.160 4.322 -0.162 RESID 87 (A): CA 49.850 49.850 52.412 -2.562 RESID 87 (A): CB 17.566 17.566 20.351 -2.785 RESID 87 (A): H 8.091 8.091 7.703 0.388 RESID 88 (A): N 121.374 121.374 122.514 -1.140 RESID 88 (A): HA 4.150 4.150 4.189 -0.039 RESID 88 (A): C 180.916 180.916 177.574 3.342 RESID 88 (A): CA 52.407 52.407 52.382 0.025 RESID 88 (A): CB 17.463 17.463 19.877 -2.414 RESID 88 (A): H 7.953 7.953 7.637 0.316 RESID 89 (V): N 119.344 119.344 119.326 0.018 RESID 89 (V): HA 3.999 3.999 3.901 0.098 RESID 89 (V): C 176.857 176.857 177.540 -0.683 RESID 89 (V): CA 61.836 61.836 65.948 -4.112 RESID 89 (V): CB 31.071 31.071 31.407 -0.336 RESID 89 (V): H 8.157 8.157 8.984 -0.827 RESID 90 (K): N 121.264 121.264 114.280 6.984 RESID 90 (K): HA 4.147 4.147 4.192 -0.045 RESID 90 (K): C 175.099 175.099 176.956 -1.857 RESID 90 (K): CA 56.083 56.083 57.569 -1.486 RESID 90 (K): CB 28.913 28.913 31.185 -2.272 RESID 90 (K): H 8.521 8.521 8.254 0.267 RESID 91 (Q): N 115.895 115.895 117.953 -2.058 RESID 91 (Q): HA 4.214 4.214 4.485 -0.271 RESID 91 (Q): C 173.740 173.740 177.409 -3.669 RESID 91 (Q): CA 57.921 57.921 57.390 0.531 RESID 91 (Q): CB 27.235 27.235 31.213 -3.978 RESID 91 (Q): H 7.979 7.979 7.745 0.234 RESID 92 (A): N 119.501 119.501 124.432 -4.931 RESID 92 (A): HA 3.999 3.999 4.214 -0.215 RESID 92 (A): C 179.537 179.537 178.989 0.548 RESID 92 (A): CA 54.245 54.245 55.558 -1.313 RESID 92 (A): CB 16.767 16.767 18.706 -1.939 RESID 92 (A): H 7.669 7.669 8.716 -1.047 RESID 93 (L): N 120.335 120.335 119.978 0.357 RESID 93 (L): HA 4.103 4.103 4.291 -0.188 RESID 93 (L): C 179.075 179.075 178.772 0.303 RESID 93 (L): CA 57.921 57.921 57.525 0.396 RESID 93 (L): CB 40.557 40.557 42.130 -1.573 RESID 93 (L): H 8.563 8.563 7.709 0.854 RESID 94 (R): N 118.445 118.445 120.243 -1.798 RESID 94 (R): HA 4.057 4.057 3.915 0.142 RESID 94 (R): C 178.396 178.396 178.286 0.110 RESID 94 (R): CA 59.736 59.736 59.861 -0.125 RESID 94 (R): CB 28.091 28.091 29.962 -1.871 RESID 94 (R): H 8.052 8.052 8.120 -0.068 RESID 95 (E): N 115.889 115.889 119.126 -3.237 RESID 95 (E): HA 3.968 3.968 4.039 -0.071 RESID 95 (E): C 179.794 179.794 178.391 1.403 RESID 95 (E): CA 58.217 58.217 59.062 -0.845 RESID 95 (E): CB 28.091 28.091 29.363 -1.272 RESID 95 (E): H 7.747 7.747 8.081 -0.334 RESID 96 (A): N 122.893 122.893 120.915 1.978 RESID 96 (A): HA 3.972 3.972 4.265 -0.293 RESID 96 (A): C 181.473 181.473 179.658 1.815 RESID 96 (A): CA 54.302 54.302 54.793 -0.491 RESID 96 (A): CB 17.703 17.703 18.775 -1.072 RESID 96 (A): H 8.838 8.838 8.236 0.602 RESID 97 (G): N 108.575 108.575 106.075 2.500 RESID 97 (G): C 174.999 174.999 176.014 -1.015 RESID 97 (G): CA 45.991 45.991 46.736 -0.745 RESID 97 (G): H 9.110 9.110 8.396 0.714 RESID 98 (D): N 122.205 122.205 122.375 -0.170 RESID 98 (D): HA 4.265 4.265 4.319 -0.054 RESID 98 (D): C 178.715 178.715 178.330 0.385 RESID 98 (D): CA 57.019 57.019 57.391 -0.372 RESID 98 (D): CB 38.479 38.479 40.425 -1.946 RESID 98 (D): H 8.110 8.110 8.321 -0.211 RESID 99 (E): N 120.012 120.012 118.989 1.023 RESID 99 (E): HA 4.169 4.169 4.084 0.085 RESID 99 (E): C 177.259 177.259 177.123 0.136 RESID 99 (E): CA 55.044 55.044 58.996 -3.952 RESID 99 (E): CB 28.491 28.491 29.769 -1.278 RESID 99 (E): H 8.116 8.116 7.848 0.268 RESID 100 (F): N 120.345 120.345 116.146 4.199 RESID 100 (F): HA 4.080 4.080 4.546 -0.466 RESID 100 (F): C 178.618 178.618 176.819 1.799 RESID 100 (F): CA 56.802 56.802 59.614 -2.812 RESID 100 (F): CB 32.908 32.908 40.967 -8.059 RESID 100 (F): H 8.511 8.511 7.647 0.864 RESID 101 (E): N 117.432 117.432 121.905 -4.473 RESID 101 (E): HA 3.838 3.838 4.188 -0.350 RESID 101 (E): C 177.339 177.339 178.921 -1.582 RESID 101 (E): CA 57.601 57.601 59.548 -1.947 RESID 101 (E): CB 28.593 28.593 30.393 -1.800 RESID 101 (E): H 7.999 7.999 8.487 -0.488 RESID 102 (L): N 116.750 116.750 120.047 -3.297 RESID 102 (L): HA 4.013 4.013 4.191 -0.178 RESID 102 (L): CA 56.083 56.083 55.643 0.440 RESID 102 (L): CB 39.781 39.781 40.904 -1.123 RESID 102 (L): H 7.370 7.370 8.007 -0.637 RESID 103 (R): N 115.832 115.832 120.065 -4.233 RESID 103 (R): HA 4.238 4.238 3.709 0.529 RESID 103 (R): C 176.937 176.937 176.406 0.531 RESID 103 (R): CA 58.217 58.217 58.642 -0.425 RESID 103 (R): CB 31.150 31.150 29.815 1.335 RESID 103 (R): H 7.456 7.456 8.106 -0.650 RESID 104 (Y): N 119.040 119.040 114.437 4.603 RESID 104 (Y): C 174.962 174.962 175.428 -0.466 RESID 104 (Y): CA 55.204 55.204 56.262 -1.058 RESID 104 (Y): CB 35.466 35.466 37.608 -2.142 RESID 104 (Y): H 7.913 7.913 7.330 0.583 RESID 105 (R): N 119.463 119.463 121.024 -1.561 RESID 105 (R): HA 3.760 3.760 3.943 -0.183 RESID 105 (R): C 175.778 175.778 176.592 -0.814 RESID 105 (R): CA 57.921 57.921 58.735 -0.814 RESID 105 (R): CB 27.794 27.794 30.339 -2.545 RESID 105 (R): H 7.262 7.262 7.265 -0.003 RESID 106 (R): N 118.980 118.980 117.279 1.701 RESID 106 (R): HA 4.022 4.022 4.346 -0.324 RESID 106 (R): C 177.257 177.257 175.745 1.512 RESID 106 (R): CA 52.943 52.943 56.005 -3.062 RESID 106 (R): CB 27.554 27.554 29.550 -1.996 RESID 106 (R): H 8.446 8.446 8.096 0.350 RESID 107 (A): N 121.800 121.800 123.664 -1.864 RESID 107 (A): HA 3.986 3.986 4.525 -0.539 RESID 107 (A): C 175.701 175.701 177.110 -1.409 RESID 107 (A): CA 54.644 54.644 51.084 3.560 RESID 107 (A): CB 17.063 17.063 18.056 -0.993 RESID 107 (A): H 7.809 7.809 7.443 0.366 RESID 108 (F): N 121.709 121.709 121.232 0.477 RESID 108 (F): HA 4.076 4.076 4.341 -0.265 RESID 108 (F): C 174.982 174.982 176.247 -1.265 RESID 108 (F): CA 57.042 57.042 60.238 -3.196 RESID 108 (F): CB 39.838 39.838 39.542 0.296 RESID 108 (F): H 8.402 8.402 8.130 0.272 RESID 109 (S): N 114.597 114.597 114.542 0.055 RESID 109 (S): HA 4.280 4.280 4.712 -0.432 RESID 109 (S): C 175.421 175.421 174.139 1.282 RESID 109 (S): CA 55.044 55.044 57.997 -2.953 RESID 109 (S): H 7.816 7.816 8.877 -1.061 RESID 110 (D): N 119.945 119.945 123.029 -3.084 RESID 110 (D): HA 4.469 4.469 4.768 -0.299 RESID 110 (D): C 178.196 178.196 178.061 0.135 RESID 110 (D): CA 55.980 55.980 55.639 0.341 RESID 110 (D): CB 37.840 37.840 40.851 -3.011 RESID 110 (D): H 8.390 8.390 8.677 -0.287 RESID 111 (L): N 120.751 120.751 120.485 0.266 RESID 111 (L): HA 3.914 3.914 4.222 -0.308 RESID 111 (L): C 177.157 177.157 178.635 -1.478 RESID 111 (L): CA 57.099 57.099 57.096 0.003 RESID 111 (L): CB 40.797 40.797 41.724 -0.927 RESID 111 (L): H 7.757 7.757 8.140 -0.383 RESID 112 (T): N 109.408 109.408 114.574 -5.166 RESID 112 (T): HA 4.113 4.113 4.000 0.113 RESID 112 (T): C 177.157 177.157 175.936 1.221 RESID 112 (T): CA 64.690 64.690 66.288 -1.598 RESID 112 (T): CB 67.407 67.407 68.737 -1.330 RESID 112 (T): H 8.330 8.330 7.641 0.689 RESID 113 (S): N 115.882 115.882 115.124 0.758 RESID 113 (S): HA 4.157 4.157 4.344 -0.187 RESID 113 (S): C 175.319 175.319 176.286 -0.967 RESID 113 (S): CA 59.736 59.736 60.227 -0.491 RESID 113 (S): CB 62.213 62.213 63.288 -1.075 RESID 113 (S): H 7.634 7.634 7.799 -0.165 RESID 114 (Q): N 118.527 118.527 119.829 -1.302 RESID 114 (Q): HA 3.914 3.914 4.335 -0.421 RESID 114 (Q): C 175.978 175.978 176.731 -0.753 RESID 114 (Q): CA 56.459 56.459 57.715 -1.256 RESID 114 (Q): CB 28.011 28.011 29.646 -1.635 RESID 114 (Q): H 7.624 7.624 7.412 0.212 RESID 115 (L): N 118.246 118.246 120.043 -1.797 RESID 115 (L): HA 3.919 3.919 4.352 -0.433 RESID 115 (L): C 176.198 176.198 175.851 0.347 RESID 115 (L): CA 54.804 54.804 53.218 1.586 RESID 115 (L): CB 42.555 42.555 41.486 1.069 RESID 115 (L): H 7.401 7.401 7.838 -0.437 RESID 116 (H): N 119.870 119.870 118.482 1.388 RESID 116 (H): HA 4.174 4.174 4.327 -0.153 RESID 116 (H): C 174.122 174.122 175.942 -1.820 RESID 116 (H): CA 56.379 56.379 57.925 -1.546 RESID 116 (H): CB 28.251 28.251 30.103 -1.852 RESID 116 (H): H 8.156 8.156 8.309 -0.153 RESID 117 (I): N 122.249 122.249 117.964 4.285 RESID 117 (I): HA 4.013 4.013 4.175 -0.162 RESID 117 (I): C 175.998 175.998 175.372 0.626 RESID 117 (I): CA 60.717 60.717 61.489 -0.771 RESID 117 (I): CB 37.224 37.224 37.517 -0.294 RESID 117 (I): H 8.660 8.660 8.370 0.290 RESID 118 (T): N 115.162 115.162 120.472 -5.310 RESID 118 (T): HA 4.173 4.173 4.780 -0.607 RESID 118 (T): CA 57.921 57.921 59.421 -1.500 RESID 118 (T): CB 63.434 63.434 69.356 -5.923 RESID 118 (T): H 8.261 8.261 8.249 0.012 RESID 120 (G): N 109.554 109.554 105.282 4.272 RESID 120 (G): C 179.814 179.814 174.214 5.600 RESID 120 (G): CA 44.393 44.393 44.688 -0.295 RESID 120 (G): H 8.425 8.425 7.916 0.509 RESID 121 (T): N 113.221 113.221 113.407 -0.186 RESID 121 (T): HA 4.173 4.173 4.498 -0.325 RESID 121 (T): C 178.096 178.096 174.182 3.914 RESID 121 (T): CA 58.777 58.777 61.517 -2.740 RESID 121 (T): CB 63.994 63.994 69.518 -5.524 RESID 121 (T): H 7.823 7.823 8.166 -0.343 RESID 122 (A): N 121.987 121.987 122.720 -0.733 RESID 122 (A): HA 4.026 4.026 4.613 -0.587 RESID 122 (A): C 177.397 177.397 176.392 1.005 RESID 122 (A): CA 52.624 52.624 51.616 1.008 RESID 122 (A): CB 18.525 18.525 18.894 -0.369 RESID 122 (A): H 7.953 7.953 7.809 0.144 RESID 123 (Y): N 120.998 120.998 121.636 -0.638 RESID 123 (Y): HA 4.670 4.670 4.011 0.659 RESID 123 (Y): C 176.060 176.060 177.537 -1.477 RESID 123 (Y): CA 60.055 60.055 61.833 -1.778 RESID 123 (Y): CB 36.482 36.482 38.551 -2.070 RESID 123 (Y): H 8.743 8.743 8.887 -0.144 RESID 124 (Q): N 115.100 115.100 117.768 -2.668 RESID 124 (Q): HA 3.838 3.838 4.079 -0.241 RESID 124 (Q): C 178.098 178.098 178.288 -0.190 RESID 124 (Q): CA 58.640 58.640 58.891 -0.251 RESID 124 (Q): CB 26.516 26.516 28.032 -1.516 RESID 124 (Q): H 8.449 8.449 8.699 -0.250 RESID 125 (S): N 114.084 114.084 114.674 -0.590 RESID 125 (S): HA 4.106 4.106 4.293 -0.187 RESID 125 (S): C 179.557 179.557 176.246 3.311 RESID 125 (S): CA 61.357 61.357 61.206 0.151 RESID 125 (S): CB 61.357 61.357 63.429 -2.072 RESID 125 (S): H 7.258 7.258 7.647 -0.389 RESID 126 (F): N 113.299 113.299 123.078 -9.779 RESID 126 (F): HA 4.455 4.455 4.107 0.348 RESID 126 (F): C 174.879 174.879 177.563 -2.684 RESID 126 (F): CA 61.117 61.117 61.202 -0.084 RESID 126 (F): CB 37.703 37.703 38.982 -1.279 RESID 126 (F): H 6.608 6.608 7.967 -1.359 RESID 127 (E): N 119.452 119.452 117.446 2.006 RESID 127 (E): HA 3.704 3.704 3.913 -0.209 RESID 127 (E): C 176.857 176.857 178.830 -1.973 RESID 127 (E): CA 58.058 58.058 58.397 -0.339 RESID 127 (E): CB 28.890 28.890 28.840 0.050 RESID 127 (E): H 8.552 8.552 8.412 0.140 RESID 128 (Q): N 114.660 114.660 119.829 -5.169 RESID 128 (Q): HA 3.760 3.760 4.067 -0.307 RESID 128 (Q): C 178.356 178.356 178.217 0.139 RESID 128 (Q): CA 58.080 58.080 58.947 -0.867 RESID 128 (Q): CB 26.995 26.995 28.384 -1.389 RESID 128 (Q): H 7.508 7.508 7.271 0.237 RESID 129 (V): N 118.145 118.145 118.847 -0.702 RESID 129 (V): HA 3.593 3.593 3.624 -0.031 RESID 129 (V): C 177.756 177.756 177.235 0.521 RESID 129 (V): CA 65.090 65.090 65.290 -0.200 RESID 129 (V): CB 30.249 30.249 31.266 -1.017 RESID 129 (V): H 7.031 7.031 7.618 -0.587 RESID 130 (V): N 119.575 119.575 119.782 -0.207 RESID 130 (V): HA 3.742 3.742 3.914 -0.172 RESID 130 (V): C 177.559 177.559 177.996 -0.437 RESID 130 (V): CA 59.096 59.096 66.633 -7.537 RESID 130 (V): CB 29.472 29.472 31.373 -1.901 RESID 130 (V): H 7.848 7.848 7.063 0.785 RESID 131 (N): N 117.238 117.238 118.116 -0.878 RESID 131 (N): HA 4.187 4.187 4.544 -0.357 RESID 131 (N): C 178.775 178.775 177.895 0.880 RESID 131 (N): CA 54.644 54.644 56.504 -1.860 RESID 131 (N): CB 36.265 36.265 38.830 -2.565 RESID 131 (N): H 8.375 8.375 8.096 0.279 RESID 132 (E): N 118.509 118.509 120.436 -1.927 RESID 132 (E): HA 3.806 3.806 4.128 -0.322 RESID 132 (E): C 179.097 179.097 177.776 1.321 RESID 132 (E): CA 57.978 57.978 58.759 -0.781 RESID 132 (E): CB 27.372 27.372 29.749 -2.377 RESID 132 (E): H 7.244 7.244 8.174 -0.930 RESID 133 (L): N 120.883 120.883 118.705 2.178 RESID 133 (L): HA 3.878 3.878 3.803 0.075 RESID 133 (L): C 178.016 178.016 178.551 -0.535 RESID 133 (L): CA 56.802 56.802 57.071 -0.269 RESID 133 (L): CB 39.781 39.781 41.956 -2.175 RESID 133 (L): H 7.456 7.456 7.510 -0.054 RESID 134 (F): N 113.000 113.000 113.891 -0.891 RESID 134 (F): HA 4.292 4.292 4.588 -0.296 RESID 134 (F): C 176.258 176.258 176.506 -0.248 RESID 134 (F): CA 56.539 56.539 57.729 -1.190 RESID 134 (F): CB 37.863 37.863 40.754 -2.890 RESID 134 (F): H 6.935 6.935 7.630 -0.695 RESID 135 (R): N 123.730 123.730 120.774 2.956 RESID 135 (R): HA 3.751 3.751 3.974 -0.223 RESID 135 (R): C 176.957 176.957 175.266 1.691 RESID 135 (R): CA 58.937 58.937 57.338 1.599 RESID 135 (R): CB 28.011 28.011 27.866 0.145 RESID 135 (R): H 7.141 7.141 8.038 -0.897 RESID 136 (D): N 116.640 116.640 114.949 1.691 RESID 136 (D): HA 4.651 4.651 4.312 0.339 RESID 136 (D): C 175.339 175.339 174.348 0.991 RESID 136 (D): CA 53.343 53.343 55.772 -2.429 RESID 136 (D): CB 39.598 39.598 40.476 -0.878 RESID 136 (D): H 8.632 8.632 8.134 0.498 RESID 137 (G): N 108.518 108.518 104.702 3.816 RESID 137 (G): C 172.324 172.324 171.339 0.985 RESID 137 (G): CA 42.795 42.795 44.514 -1.719 RESID 137 (G): H 7.475 7.475 7.781 -0.306 RESID 138 (V): N 120.611 120.611 120.554 0.057 RESID 138 (V): HA 4.243 4.243 4.003 0.240 RESID 138 (V): C 174.160 174.160 174.100 0.060 RESID 138 (V): CA 61.893 61.893 59.897 1.996 RESID 138 (V): CB 30.808 30.808 31.243 -0.435 RESID 138 (V): H 8.180 8.180 7.598 0.582 RESID 139 (N): N 115.573 115.573 122.914 -7.341 RESID 139 (N): HA 3.878 3.878 4.474 -0.596 RESID 139 (N): C 174.959 174.959 175.781 -0.822 RESID 139 (N): CA 51.025 51.025 53.172 -2.147 RESID 139 (N): CB 38.639 38.639 39.843 -1.204 RESID 139 (N): H 6.261 6.261 8.033 -1.772 RESID 140 (W): N 118.270 118.270 120.750 -2.480 RESID 140 (W): HA 4.521 4.521 4.581 -0.060 RESID 140 (W): C 177.976 177.976 178.719 -0.743 RESID 140 (W): CA 60.135 60.135 60.090 0.045 RESID 140 (W): CB 29.609 29.609 28.542 1.067 RESID 140 (W): H 8.410 8.410 8.655 -0.245 RESID 141 (G): N 106.190 106.190 106.757 -0.567 RESID 141 (G): C 177.297 177.297 175.898 1.399 RESID 141 (G): CA 46.471 46.471 46.443 0.028 RESID 141 (G): H 8.505 8.505 8.688 -0.183 RESID 142 (R): N 121.325 121.325 121.398 -0.073 RESID 142 (R): HA 4.076 4.076 4.136 -0.060 RESID 142 (R): C 177.457 177.457 178.502 -1.045 RESID 142 (R): CA 57.498 57.498 58.628 -1.130 RESID 142 (R): CB 29.609 29.609 30.358 -0.749 RESID 142 (R): H 8.105 8.105 7.550 0.555 RESID 143 (I): N 120.921 120.921 121.090 -0.169 RESID 143 (I): HA 3.834 3.834 3.792 0.042 RESID 143 (I): C 177.399 177.399 176.590 0.809 RESID 143 (I): CA 65.889 65.889 64.546 1.343 RESID 143 (I): CB 35.603 35.603 38.246 -2.643 RESID 143 (I): H 7.702 7.702 8.704 -1.002 RESID 144 (V): N 120.613 120.613 118.856 1.757 RESID 144 (V): HA 3.941 3.941 3.575 0.366 RESID 144 (V): C 177.557 177.557 177.551 0.006 RESID 144 (V): CA 67.088 67.088 66.365 0.723 RESID 144 (V): CB 30.089 30.089 31.700 -1.611 RESID 144 (V): H 8.220 8.220 7.447 0.773 RESID 145 (A): N 121.207 121.207 122.084 -0.877 RESID 145 (A): HA 3.834 3.834 4.133 -0.299 RESID 145 (A): C 177.999 177.999 178.758 -0.759 RESID 145 (A): CA 54.062 54.062 54.513 -0.451 RESID 145 (A): CB 16.983 16.983 18.451 -1.468 RESID 145 (A): H 7.543 7.543 7.523 0.020 RESID 146 (F): N 119.256 119.256 120.550 -1.294 RESID 146 (F): HA 4.643 4.643 3.863 0.780 RESID 146 (F): C 177.299 177.299 176.362 0.937 RESID 146 (F): CA 59.918 59.918 61.460 -1.542 RESID 146 (F): CB 37.863 37.863 38.804 -0.941 RESID 146 (F): H 7.996 7.996 8.040 -0.044 RESID 147 (F): N 119.810 119.810 116.584 3.226 RESID 147 (F): HA 3.816 3.816 3.899 -0.083 RESID 147 (F): C 177.399 177.399 177.449 -0.050 RESID 147 (F): CA 59.119 59.119 59.217 -0.098 RESID 147 (F): CB 39.438 39.438 36.868 2.570 RESID 147 (F): H 7.832 7.832 7.379 0.453 RESID 148 (S): N 114.707 114.707 115.777 -1.070 RESID 148 (S): HA 4.057 4.057 4.393 -0.336 RESID 148 (S): C 177.357 177.357 176.720 0.637 RESID 148 (S): CA 63.115 63.115 62.014 1.101 RESID 148 (S): CB 61.893 61.893 62.758 -0.864 RESID 148 (S): H 8.416 8.416 7.225 1.191 RESID 149 (F): N 124.318 124.318 120.717 3.601 RESID 149 (F): HA 3.872 3.872 4.236 -0.364 RESID 149 (F): C 176.338 176.338 177.813 -1.475 RESID 149 (F): CA 59.336 59.336 61.249 -1.913 RESID 149 (F): CB 37.281 37.281 38.684 -1.403 RESID 149 (F): H 9.065 9.065 7.897 1.168 RESID 150 (G): N 105.894 105.894 106.235 -0.341 RESID 150 (G): C 176.398 176.398 175.966 0.432 RESID 150 (G): CA 47.030 47.030 46.618 0.412 RESID 150 (G): H 7.932 7.932 7.983 -0.051 RESID 151 (G): N 107.425 107.425 108.386 -0.961 RESID 151 (G): C 174.300 174.300 175.745 -1.445 RESID 151 (G): CA 46.950 46.950 45.490 1.460 RESID 151 (G): H 8.799 8.799 8.310 0.489 RESID 152 (A): N 124.398 124.398 124.986 -0.588 RESID 152 (A): HA 3.945 3.945 4.276 -0.331 RESID 152 (A): C 177.636 177.636 178.374 -0.738 RESID 152 (A): CA 54.142 54.142 53.943 0.199 RESID 152 (A): CB 17.063 17.063 18.721 -1.658 RESID 152 (A): H 8.219 8.219 8.423 -0.204 RESID 153 (L): N 118.881 118.881 117.022 1.859 RESID 153 (L): HA 4.049 4.049 4.492 -0.443 RESID 153 (L): C 179.937 179.937 177.874 2.063 RESID 153 (L): CA 55.204 55.204 57.520 -2.317 RESID 153 (L): CB 40.660 40.660 41.711 -1.051 RESID 153 (L): H 8.148 8.148 7.777 0.371 RESID 154 (C): N 118.887 118.887 118.836 0.051 RESID 154 (C): HA 4.106 4.106 4.178 -0.072 RESID 154 (C): CA 63.674 63.674 62.023 1.651 RESID 154 (C): CB 25.237 25.237 27.298 -2.061 RESID 154 (C): H 8.063 8.063 7.727 0.336 RESID 155 (V): N 118.739 118.739 118.145 0.594 RESID 155 (V): HA 3.797 3.797 3.945 -0.148 RESID 155 (V): C 177.137 177.137 177.669 -0.532 RESID 155 (V): CA 66.129 66.129 65.629 0.500 RESID 155 (V): CB 30.728 30.728 30.737 -0.009 RESID 155 (V): H 8.020 8.020 7.390 0.630 RESID 156 (E): N 118.953 118.953 120.922 -1.969 RESID 156 (E): HA 3.853 3.853 4.107 -0.254 RESID 156 (E): C 178.036 178.036 178.875 -0.839 RESID 156 (E): CA 58.138 58.138 59.084 -0.946 RESID 156 (E): CB 27.452 27.452 29.358 -1.906 RESID 156 (E): H 8.053 8.053 7.724 0.329 RESID 157 (S): N 113.391 113.391 114.696 -1.305 RESID 157 (S): C 175.299 175.299 176.359 -1.060 RESID 157 (S): CA 62.373 62.373 61.647 0.726 RESID 157 (S): CB 60.854 60.854 63.084 -2.229 RESID 157 (S): H 7.629 7.629 8.404 -0.775 RESID 158 (V): N 120.560 120.560 120.813 -0.253 RESID 158 (V): HA 3.704 3.704 3.881 -0.177 RESID 158 (V): C 179.255 179.255 178.662 0.593 RESID 158 (V): CA 65.729 65.729 66.543 -0.814 RESID 158 (V): CB 29.609 29.609 31.426 -1.817 RESID 158 (V): H 7.347 7.347 7.919 -0.572 RESID 159 (D): N 122.842 122.842 119.139 3.703 RESID 159 (D): HA 4.130 4.130 4.545 -0.415 RESID 159 (D): C 177.696 177.696 176.628 1.068 RESID 159 (D): CA 56.619 56.619 56.187 0.432 RESID 159 (D): CB 39.918 39.918 40.938 -1.020 RESID 159 (D): H 8.291 8.291 7.828 0.463 RESID 160 (K): N 115.755 115.755 116.568 -0.813 RESID 160 (K): HA 4.184 4.184 4.384 -0.200 RESID 160 (K): C 174.839 174.839 176.295 -1.456 RESID 160 (K): CA 55.101 55.101 56.716 -1.615 RESID 160 (K): CB 30.488 30.488 34.063 -3.575 RESID 160 (K): H 7.548 7.548 7.373 0.175 RESID 161 (E): N 113.992 113.992 117.781 -3.789 RESID 161 (E): HA 3.751 3.751 4.485 -0.734 RESID 161 (E): C 175.781 175.781 175.162 0.619 RESID 161 (E): CA 56.779 56.779 56.822 -0.043 RESID 161 (E): CB 25.054 25.054 32.984 -7.930 RESID 161 (E): H 7.846 7.846 7.872 -0.026 RESID 162 (M): N 118.893 118.893 117.248 1.645 RESID 162 (M): HA 3.941 3.941 4.538 -0.597 RESID 162 (M): C 176.597 176.597 175.321 1.276 RESID 162 (M): CA 52.646 52.646 55.619 -2.973 RESID 162 (M): CB 30.488 30.488 35.156 -4.668 RESID 162 (M): H 8.412 8.412 7.634 0.778 RESID 163 (Q): N 119.335 119.335 122.796 -3.461 RESID 163 (Q): HA 3.797 3.797 4.041 -0.244 RESID 163 (Q): C 177.397 177.397 177.012 0.385 RESID 163 (Q): CA 59.176 59.176 58.712 0.464 RESID 163 (Q): CB 26.093 26.093 27.732 -1.639 RESID 163 (Q): H 8.614 8.614 8.638 -0.024 RESID 164 (V): N 116.963 116.963 118.941 -1.978 RESID 164 (V): HA 3.806 3.806 3.903 -0.097 RESID 164 (V): C 175.459 175.459 176.468 -1.009 RESID 164 (V): CA 62.852 62.852 64.591 -1.739 RESID 164 (V): CB 30.089 30.089 31.809 -1.720 RESID 164 (V): H 7.918 7.918 7.765 0.153 RESID 165 (L): N 117.136 117.136 120.395 -3.259 RESID 165 (L): HA 3.825 3.825 4.365 -0.540 RESID 165 (L): C 174.579 174.579 177.860 -3.281 RESID 165 (L): CA 55.683 55.683 56.940 -1.257 RESID 165 (L): CB 39.678 39.678 42.032 -2.354 RESID 165 (L): H 7.734 7.734 7.846 -0.112 RESID 166 (V): N 119.429 119.429 120.121 -0.692 RESID 166 (V): HA 3.724 3.724 3.506 0.218 RESID 166 (V): C 176.817 176.817 176.966 -0.149 RESID 166 (V): CA 66.848 66.848 67.090 -0.242 RESID 166 (V): CB 29.370 29.370 31.718 -2.349 RESID 166 (V): H 7.330 7.330 7.914 -0.584 RESID 167 (S): N 110.701 110.701 113.703 -3.002 RESID 167 (S): C 176.737 176.737 176.154 0.583 RESID 167 (S): CA 60.215 60.215 60.975 -0.760 RESID 167 (S): CB 61.654 61.654 62.881 -1.227 RESID 167 (S): H 8.124 8.124 8.198 -0.074 RESID 168 (R): N 122.947 122.947 121.968 0.979 RESID 168 (R): HA 3.686 3.686 3.700 -0.014 RESID 168 (R): C 175.439 175.439 178.314 -2.875 RESID 168 (R): CA 57.898 57.898 59.029 -1.131 RESID 168 (R): CB 28.011 28.011 30.126 -2.115 RESID 168 (R): H 6.597 6.597 7.681 -1.084 RESID 169 (I): N 118.197 118.197 117.050 1.147 RESID 169 (I): HA 4.057 4.057 4.240 -0.183 RESID 169 (I): C 177.779 177.779 177.632 0.147 RESID 169 (I): CA 64.131 64.131 64.981 -0.850 RESID 169 (I): CB 36.961 36.961 37.837 -0.876 RESID 169 (I): H 7.931 7.931 8.318 -0.387 RESID 170 (A): N 119.181 119.181 121.440 -2.259 RESID 170 (A): HA 4.076 4.076 4.171 -0.095 RESID 170 (A): C 179.195 179.195 179.193 0.002 RESID 170 (A): CA 53.902 53.902 54.540 -0.638 RESID 170 (A): CB 16.824 16.824 18.009 -1.185 RESID 170 (A): H 7.644 7.644 7.858 -0.214 RESID 171 (A): N 120.392 120.392 122.793 -2.401 RESID 171 (A): HA 3.968 3.968 3.990 -0.022 RESID 171 (A): C 180.833 180.833 179.588 1.245 RESID 171 (A): CA 54.142 54.142 54.901 -0.759 RESID 171 (A): CB 16.504 16.504 18.048 -1.544 RESID 171 (A): H 7.251 7.251 7.507 -0.256 RESID 172 (W): N 121.353 121.353 117.520 3.833 RESID 172 (W): HA 4.466 4.466 4.285 0.181 RESID 172 (W): C 178.136 178.136 178.525 -0.389 RESID 172 (W): CA 57.019 57.019 59.163 -2.144 RESID 172 (W): CB 27.292 27.292 28.719 -1.427 RESID 172 (W): H 8.942 8.942 7.225 1.717 RESID 173 (M): N 117.231 117.231 119.592 -2.361 RESID 173 (M): HA 4.130 4.130 4.330 -0.200 RESID 173 (M): C 176.158 176.158 178.559 -2.401 RESID 173 (M): CA 60.238 60.238 60.038 0.200 RESID 173 (M): CB 28.833 28.833 32.539 -3.706 RESID 173 (M): H 8.850 8.850 7.959 0.891 RESID 174 (A): N 120.883 120.883 120.848 0.035 RESID 174 (A): HA 4.057 4.057 4.139 -0.082 RESID 174 (A): C 178.875 178.875 179.870 -0.995 RESID 174 (A): CA 54.861 54.861 55.334 -0.473 RESID 174 (A): CB 16.687 16.687 18.151 -1.464 RESID 174 (A): H 8.179 8.179 8.075 0.104 RESID 175 (T): N 116.606 116.606 116.828 -0.222 RESID 175 (T): HA 4.057 4.057 4.038 0.019 RESID 175 (T): C 174.782 174.782 176.513 -1.731 RESID 175 (T): CA 66.209 66.209 67.734 -1.525 RESID 175 (T): CB 68.046 68.046 69.159 -1.113 RESID 175 (T): H 8.533 8.533 7.983 0.550 RESID 176 (Y): N 123.299 123.299 122.037 1.262 RESID 176 (Y): HA 4.130 4.130 4.398 -0.268 RESID 176 (Y): C 179.255 179.255 177.586 1.669 RESID 176 (Y): CA 62.373 62.373 61.775 0.598 RESID 176 (Y): CB 37.863 37.863 38.807 -0.945 RESID 176 (Y): H 8.839 8.839 8.264 0.575 RESID 177 (L): N 119.582 119.582 120.630 -1.048 RESID 177 (L): HA 3.723 3.723 3.908 -0.185 RESID 177 (L): C 177.979 177.979 178.265 -0.286 RESID 177 (L): CA 58.457 58.457 58.907 -0.450 RESID 177 (L): CB 41.276 41.276 42.437 -1.161 RESID 177 (L): H 8.762 8.762 8.977 -0.215 RESID 178 (N): N 117.329 117.329 114.649 2.680 RESID 178 (N): HA 4.224 4.224 4.484 -0.260 RESID 178 (N): C 176.021 176.021 176.881 -0.860 RESID 178 (N): CA 55.843 55.843 55.399 0.444 RESID 178 (N): CB 38.103 38.103 38.312 -0.209 RESID 178 (N): H 8.343 8.343 8.051 0.292 RESID 179 (D): N 115.272 115.272 119.905 -4.633 RESID 179 (D): HA 4.689 4.689 4.267 0.422 RESID 179 (D): C 177.557 177.557 176.625 0.932 RESID 179 (D): CA 55.900 55.900 56.748 -0.848 RESID 179 (D): CB 39.279 39.279 40.742 -1.463 RESID 179 (D): H 8.440 8.440 7.620 0.820 RESID 180 (H): N 111.652 111.652 113.554 -1.902 RESID 180 (H): HA 4.319 4.319 4.680 -0.361 RESID 180 (H): C 175.479 175.479 176.115 -0.636 RESID 180 (H): CA 55.421 55.421 56.325 -0.904 RESID 180 (H): CB 29.609 29.609 32.511 -2.902 RESID 180 (H): H 8.095 8.095 7.460 0.635 RESID 181 (L): N 116.951 116.951 122.038 -5.087 RESID 181 (L): HA 4.346 4.346 4.293 0.053 RESID 181 (L): C 176.160 176.160 178.019 -1.859 RESID 181 (L): CA 55.021 55.021 56.433 -1.412 RESID 181 (L): CB 41.756 41.756 41.317 0.439 RESID 181 (L): H 7.203 7.203 8.181 -0.978 RESID 182 (E): N 121.444 121.444 121.711 -0.267 RESID 182 (E): HA 4.020 4.020 4.101 -0.081 RESID 182 (E): CA 61.014 61.014 61.565 -0.551 RESID 182 (E): CB 25.956 25.956 27.882 -1.926 RESID 182 (E): H 8.584 8.584 8.161 0.423 RESID 184 (W): N 117.788 117.788 119.432 -1.644 RESID 184 (W): C 179.217 179.217 179.064 0.153 RESID 184 (W): CA 65.672 65.672 60.160 5.512 RESID 184 (W): CB 29.073 29.073 29.275 -0.202 RESID 184 (W): H 7.065 7.065 7.310 -0.245 RESID 185 (I): N 121.986 121.986 118.665 3.321 RESID 185 (I): HA 3.909 3.909 3.690 0.219 RESID 185 (I): C 178.655 178.655 178.380 0.275 RESID 185 (I): CA 65.272 65.272 65.140 0.132 RESID 185 (I): CB 35.945 35.945 38.014 -2.069 RESID 185 (I): H 8.397 8.397 8.488 -0.090 RESID 186 (Q): N 116.438 116.438 119.172 -2.734 RESID 186 (Q): HA 3.834 3.834 4.095 -0.261 RESID 186 (Q): C 179.035 179.035 177.957 1.078 RESID 186 (Q): CA 57.818 57.818 58.751 -0.933 RESID 186 (Q): CB 26.813 26.813 28.513 -1.700 RESID 186 (Q): H 8.363 8.363 7.785 0.578 RESID 187 (E): N 118.723 118.723 117.171 1.552 RESID 187 (E): HA 3.914 3.914 4.197 -0.283 RESID 187 (E): C 176.458 176.458 178.179 -1.721 RESID 187 (E): CA 57.019 57.019 57.556 -0.537 RESID 187 (E): CB 28.411 28.411 29.396 -0.985 RESID 187 (E): H 7.507 7.507 8.508 -1.001 RESID 188 (N): N 116.679 116.679 116.858 -0.179 RESID 188 (N): HA 4.292 4.292 4.659 -0.367 RESID 188 (N): C 173.620 173.620 175.785 -2.165 RESID 188 (N): CA 52.863 52.863 55.040 -2.177 RESID 188 (N): CB 36.721 36.721 39.273 -2.552 RESID 188 (N): H 7.090 7.090 7.992 -0.902 RESID 189 (G): N 104.897 104.897 102.205 2.692 RESID 189 (G): C 175.658 175.658 173.087 2.571 RESID 189 (G): CA 44.792 44.792 45.139 -0.347 RESID 189 (G): H 7.339 7.339 7.542 -0.203 RESID 190 (G): N 108.267 108.267 107.877 0.390 RESID 190 (G): C 173.021 173.021 174.504 -1.483 RESID 190 (G): CA 43.354 43.354 44.510 -1.156 RESID 190 (G): H 8.454 8.454 7.645 0.809 RESID 191 (W): N 118.009 118.009 124.686 -6.677 RESID 191 (W): HA 4.319 4.319 4.306 0.013 RESID 191 (W): C 178.136 178.136 177.495 0.641 RESID 191 (W): CA 59.416 59.416 62.694 -3.278 RESID 191 (W): CB 28.650 28.650 30.026 -1.376 RESID 191 (W): H 8.684 8.684 9.387 -0.703 RESID 192 (D): N 117.348 117.348 116.557 0.791 RESID 192 (D): HA 4.243 4.243 4.553 -0.310 RESID 192 (D): C 179.058 179.058 178.484 0.574 RESID 192 (D): CA 56.859 56.859 58.410 -1.551 RESID 192 (D): CB 39.279 39.279 41.141 -1.862 RESID 192 (D): H 8.843 8.843 8.896 -0.053 RESID 193 (T): N 116.159 116.159 115.906 0.253 RESID 193 (T): HA 4.373 4.373 4.144 0.229 RESID 193 (T): C 174.979 174.979 176.033 -1.054 RESID 193 (T): CA 65.649 65.649 65.915 -0.266 RESID 193 (T): CB 67.327 67.327 69.059 -1.732 RESID 193 (T): H 7.442 7.442 8.100 -0.658 RESID 194 (F): N 121.832 121.832 121.772 0.060 RESID 194 (F): HA 4.280 4.280 4.252 0.028 RESID 194 (F): C 176.418 176.418 175.872 0.546 RESID 194 (F): CA 61.014 61.014 61.270 -0.256 RESID 194 (F): CB 36.881 36.881 39.562 -2.681 RESID 194 (F): H 6.528 6.528 8.277 -1.749 RESID 195 (V): N 117.028 117.028 116.778 0.250 RESID 195 (V): HA 3.724 3.724 4.159 -0.435 RESID 195 (V): C 178.078 178.078 178.071 0.007 RESID 195 (V): CA 65.752 65.752 65.055 0.697 RESID 195 (V): CB 30.488 30.488 32.003 -1.515 RESID 195 (V): H 7.765 7.765 7.937 -0.172 RESID 196 (E): N 120.188 120.188 118.341 1.847 RESID 196 (E): HA 3.968 3.968 4.207 -0.239 RESID 196 (E): C 177.976 177.976 177.133 0.843 RESID 196 (E): CA 58.320 58.320 57.006 1.314 RESID 196 (E): CB 28.673 28.673 30.261 -1.588 RESID 196 (E): H 7.489 7.489 8.130 -0.641 RESID 197 (L): N 117.167 117.167 115.641 1.526 RESID 197 (L): HA 3.833 3.833 3.925 -0.092 RESID 197 (L): C 178.376 178.376 176.378 1.998 RESID 197 (L): CA 55.900 55.900 55.654 0.246 RESID 197 (L): CB 42.395 42.395 40.319 2.076 RESID 197 (L): H 7.585 7.585 7.403 0.182 RESID 198 (Y): N 115.527 115.527 119.435 -3.908 RESID 198 (Y): HA 4.184 4.184 4.236 -0.052 RESID 198 (Y): C 176.577 176.577 176.742 -0.165 RESID 198 (Y): CA 58.377 58.377 60.453 -2.076 RESID 198 (Y): CB 37.521 37.521 38.468 -0.947 RESID 198 (Y): H 8.076 8.076 8.409 -0.333 RESID 199 (G): N 108.390 108.390 104.607 3.783 RESID 199 (G): C 173.640 173.640 174.815 -1.175 RESID 199 (G): CA 44.553 44.553 45.006 -0.453 RESID 199 (G): H 8.051 8.051 7.928 0.123 RESID 200 (N): N 118.395 118.395 119.032 -0.637 RESID 200 (N): HA 4.484 4.484 4.757 -0.273 RESID 200 (N): C 175.081 175.081 175.619 -0.538 RESID 200 (N): CA 52.784 52.784 52.678 0.106 RESID 200 (N): CB 37.441 37.441 38.750 -1.309 RESID 200 (N): H 8.334 8.334 7.754 0.580 RESID 201 (N): N 118.832 118.832 119.216 -0.384 RESID 201 (N): HA 4.540 4.540 4.572 -0.032 RESID 201 (N): C 175.239 175.239 175.295 -0.056 RESID 201 (N): CA 55.660 55.660 54.560 1.100 RESID 201 (N): CB 37.441 37.441 38.698 -1.257 RESID 201 (N): H 8.368 8.368 7.840 0.528 RESID 202 (A): N 123.342 123.342 119.816 3.526 RESID 202 (A): HA 4.243 4.243 4.494 -0.251 RESID 202 (A): C 178.056 178.056 176.449 1.607 RESID 202 (A): CA 52.384 52.384 51.834 0.550 RESID 202 (A): CB 17.543 17.543 17.965 -0.422 RESID 202 (A): H 8.096 8.096 7.778 0.318 RESID 203 (A): N 121.662 121.662 120.995 0.667 RESID 203 (A): HA 4.076 4.076 4.365 -0.289 RESID 203 (A): C 178.056 178.056 178.619 -0.563 RESID 203 (A): CA 52.224 52.224 52.803 -0.579 RESID 203 (A): CB 17.303 17.303 19.735 -2.432 RESID 203 (A): H 8.056 8.056 7.252 0.804 RESID 204 (A): N 122.194 122.194 121.420 0.774 RESID 204 (A): HA 3.968 3.968 4.105 -0.137 RESID 204 (A): C 178.516 178.516 178.829 -0.313 RESID 204 (A): CA 52.384 52.384 54.741 -2.357 RESID 204 (A): CB 17.303 17.303 18.479 -1.176 RESID 204 (A): H 7.958 7.958 7.732 0.226 RESID 205 (E): N 118.602 118.602 117.187 1.415 RESID 205 (E): HA 3.995 3.995 4.265 -0.270 RESID 205 (E): C 177.137 177.137 177.480 -0.343 RESID 205 (E): CA 56.699 56.699 57.566 -0.867 RESID 205 (E): CB 28.411 28.411 30.188 -1.777 RESID 205 (E): H 8.206 8.206 7.956 0.250 RESID 206 (S): N 115.357 115.357 114.100 1.257 RESID 206 (S): HA 4.184 4.184 4.485 -0.301 RESID 206 (S): C 174.719 174.719 173.210 1.509 RESID 206 (S): CA 58.377 58.377 57.543 0.834 RESID 206 (S): CB 62.373 62.373 63.206 -0.833 RESID 206 (S): H 8.052 8.052 7.913 0.139 RESID 207 (R): N 121.838 121.838 120.316 1.522 RESID 207 (R): HA 4.157 4.157 4.106 0.051 RESID 207 (R): C 175.978 175.978 175.413 0.565 RESID 207 (R): CA 55.740 55.740 57.496 -1.756 RESID 207 (R): CB 28.571 28.571 29.479 -0.908 RESID 207 (R): H 8.007 8.007 8.149 -0.142 RESID 208 (K): N 121.204 121.204 123.174 -1.970 RESID 208 (K): HA 4.211 4.211 4.402 -0.191 RESID 208 (K): C 177.157 177.157 175.654 1.503 RESID 208 (K): CA 56.220 56.220 57.237 -1.017 RESID 208 (K): CB 31.128 31.128 33.840 -2.712 RESID 208 (K): H 8.178 8.178 8.377 -0.199 RESID 209 (G): N 109.526 109.526 107.407 2.119 RESID 209 (G): C 173.900 173.900 173.704 0.196 RESID 209 (G): CA 44.553 44.553 45.221 -0.668 RESID 209 (G): H 8.347 8.347 7.692 0.655 RESID 210 (Q): N 119.207 119.207 118.446 0.761 RESID 210 (Q): HA 4.157 4.157 3.930 0.227 RESID 210 (Q): C 176.877 176.877 175.023 1.854 RESID 210 (Q): CA 55.101 55.101 56.528 -1.427 RESID 210 (Q): CB 28.011 28.011 27.523 0.488 RESID 210 (Q): H 8.060 8.060 8.257 -0.197 RESID 211 (E): N 121.114 121.114 121.163 -0.049 RESID 211 (E): HA 4.187 4.187 4.262 -0.075 RESID 211 (E): C 175.741 175.741 176.405 -0.664 RESID 211 (E): CA 56.300 56.300 56.756 -0.456 RESID 211 (E): CB 28.913 28.913 30.927 -2.014 RESID 211 (E): H 8.519 8.519 8.583 -0.064 N HA C CA CB H RESID 4 (M): -0.632 -0.302 0.791 0.237 -4.022 0.477 RESID 5 (S): 2.742 0.150 0.678 -1.979 -0.175 0.084 RESID 6 (Q): 5.397 -0.123 0.877 -0.124 -0.812 0.727 RESID 7 (S): -1.714 0.267 -0.025 -5.334 -1.466 0.438 RESID 8 (N): -0.313 -0.087 -0.671 -1.344 -0.622 -0.703 RESID 9 (R): -1.895 -0.237 -1.768 -0.424 1.804 -0.496 RESID 10 (E): -3.822 -0.294 0.773 -0.731 -0.700 -0.394 RESID 11 (L): 0.876 0.195 -1.055 -0.701 -1.392 -0.782 RESID 12 (V): 1.605 -0.170 -0.942 1.834 0.220 0.131 RESID 13 (V): -6.581 0.239 0.392 -1.131 -2.662 0.081 RESID 14 (D): -0.699 -0.514 -1.911 -0.162 1.906 -0.340 RESID 15 (F): 0.693 -0.185 -0.308 1.089 -0.540 0.592 RESID 16 (L): -5.051 -0.143 -3.501 -0.506 -1.323 -0.146 RESID 17 (S): -1.148 -0.201 0.513 -0.392 -1.978 -0.105 RESID 18 (Y): 2.663 0.119 1.029 -2.032 -2.153 0.331 RESID 19 (K): 1.431 -0.246 0.811 -2.783 -3.590 0.522 RESID 20 (L): -3.162 -0.034 0.880 -0.027 -1.616 0.049 RESID 21 (S): 2.631 0.029 1.514 -1.373 -0.720 0.300 RESID 22 (Q): 2.739 -0.370 0.065 -0.302 -1.881 0.097 RESID 23 (K): 0.089 -0.376 -0.903 -3.346 -3.310 -0.706 RESID 24 (G): -1.733 ----- -1.195 -1.633 ----- -0.656 RESID 25 (Y): -0.056 0.317 -0.049 -3.251 1.571 -0.674 RESID 26 (S): 2.000 -0.450 0.045 -1.535 -0.959 0.299 RESID 27 (W): 5.451 -0.126 0.937 0.282 0.418 0.255 RESID 28 (S): 1.139 -0.041 2.150 -0.609 -1.917 0.057 RESID 29 (Q): -0.481 0.076 3.404 -0.842 -1.883 -0.842 RESID 30 (F): -1.481 0.083 -0.158 0.917 -1.209 -1.014 RESID 31 (S): -0.219 1.321 -1.210 -1.627 -0.064 -0.087 RESID 32 (D): 3.264 0.096 0.433 -1.703 0.570 -0.180 RESID 33 (V): 6.380 0.281 -0.054 -1.964 2.186 0.003 RESID 34 (E): 8.096 -0.234 1.225 -2.979 -0.078 -0.140 RESID 35 (E): 6.257 -0.297 1.081 -1.232 -2.264 0.050 RESID 36 (N): 3.382 -0.365 0.026 -1.474 -2.658 -0.155 RESID 37 (R): 2.785 -0.124 1.486 -1.719 -2.804 -0.134 RESID 38 (T): 0.776 -0.272 1.437 -0.897 -0.816 0.173 RESID 39 (E): 0.197 -0.526 0.517 -0.552 -2.907 0.039 RESID 40 (A): -1.123 -0.595 ----- -0.710 -2.281 -0.119 RESID 42 (E): 2.111 -0.377 1.671 0.103 -1.641 -0.010 RESID 43 (G): 0.996 ----- 0.865 -0.002 ----- 0.110 RESID 44 (T): -0.797 -0.417 0.418 -0.848 -1.287 -0.149 RESID 45 (E): -2.894 -0.427 1.052 -0.265 -0.726 -0.242 RESID 46 (S): -1.122 -0.341 1.102 0.220 -0.873 -0.535 RESID 47 (E): 2.037 ----- 0.470 0.018 -2.276 -0.005 RESID 48 (M): 0.933 -0.283 0.373 0.163 -3.848 0.626 RESID 49 (E): 3.214 0.012 1.051 -1.132 0.581 0.269 RESID 50 (T): 2.976 -0.273 ----- -1.313 -0.045 0.050 RESID 52 (S): 4.636 -0.569 -0.141 -1.518 -1.829 -0.240 RESID 53 (A): 1.388 -0.456 1.408 -1.250 -2.222 -0.033 RESID 54 (I): 2.017 -0.198 1.949 -0.178 -1.546 0.005 RESID 55 (N): 2.570 0.099 -0.086 -0.975 -0.495 0.170 RESID 56 (G): -1.252 ----- -0.571 -0.913 ----- -0.097 RESID 57 (N): 2.262 0.102 ----- -2.896 -0.635 -0.439 RESID 59 (S): -0.399 -0.244 -0.149 1.788 -0.711 0.385 RESID 60 (W): -4.934 -0.880 1.416 1.845 0.308 -0.209 RESID 61 (H): 5.995 -0.558 1.743 -0.316 -0.528 -0.147 RESID 62 (L): 4.570 0.242 0.329 -1.447 0.416 -0.405 RESID 63 (A): 2.089 -0.170 3.373 -0.578 -2.288 0.068 RESID 64 (D): -0.581 -0.350 -1.497 -1.998 -0.937 -0.478 RESID 65 (S): 1.154 0.059 ----- -1.939 -1.548 -0.004 RESID 67 (A): -4.348 -0.376 1.047 -1.113 -1.946 -0.175 RESID 68 (V): 3.351 -0.508 ----- 0.051 0.479 0.016 RESID 69 (N): 2.440 -0.479 -0.030 -0.908 0.021 0.149 RESID 70 (G): 1.469 ----- 3.771 -0.769 ----- 0.324 RESID 71 (A): 0.766 -0.138 -1.174 0.074 -1.679 0.412 RESID 72 (T): 0.098 0.256 1.051 -1.997 0.017 -0.324 RESID 73 (G): -0.381 ----- 4.119 -1.560 ----- -0.648 RESID 74 (H): -0.737 -1.035 2.631 3.016 -5.148 -0.224 RESID 75 (S): 1.641 -0.066 -0.725 0.989 -0.271 -0.670 RESID 76 (S): 1.465 0.160 1.594 0.598 -2.147 -0.325 RESID 77 (S): 1.681 -0.051 -0.029 -1.076 -1.134 0.151 RESID 78 (L): 0.362 -0.631 0.729 -0.345 -1.206 -0.655 RESID 79 (D): 1.894 -0.321 -0.924 -0.878 -0.710 0.015 RESID 80 (A): -0.149 0.282 -2.468 -1.740 0.736 -0.602 RESID 81 (R): 4.666 -0.575 -0.088 4.225 0.819 0.019 RESID 82 (E): -2.201 -0.217 -0.093 -0.678 0.308 0.015 RESID 83 (V): 2.427 -0.458 0.903 0.823 -4.023 0.825 RESID 84 (I): 9.323 -0.832 ----- 0.132 -2.932 0.313 RESID 86 (M): 5.721 -0.468 -0.039 0.597 -3.998 0.621 RESID 87 (A): 4.330 -0.162 ----- -2.562 -2.785 0.388 RESID 88 (A): -1.140 -0.039 3.342 0.025 -2.414 0.316 RESID 89 (V): 0.018 0.098 -0.683 -4.112 -0.336 -0.827 RESID 90 (K): 6.984 -0.045 -1.857 -1.486 -2.272 0.267 RESID 91 (Q): -2.058 -0.271 -3.669 0.531 -3.978 0.234 RESID 92 (A): -4.931 -0.215 0.548 -1.313 -1.939 -1.047 RESID 93 (L): 0.357 -0.188 0.303 0.396 -1.573 0.854 RESID 94 (R): -1.798 0.142 0.110 -0.125 -1.871 -0.068 RESID 95 (E): -3.237 -0.071 1.403 -0.845 -1.272 -0.334 RESID 96 (A): 1.978 -0.293 1.815 -0.491 -1.072 0.602 RESID 97 (G): 2.500 ----- -1.015 -0.745 ----- 0.714 RESID 98 (D): -0.170 -0.054 0.385 -0.372 -1.946 -0.211 RESID 99 (E): 1.023 0.085 0.136 -3.952 -1.278 0.268 RESID 100 (F): 4.199 -0.466 1.799 -2.812 -8.059 0.864 RESID 101 (E): -4.473 -0.350 -1.582 -1.947 -1.800 -0.488 RESID 102 (L): -3.297 -0.178 ----- 0.440 -1.123 -0.637 RESID 103 (R): -4.233 0.529 0.531 -0.425 1.335 -0.650 RESID 104 (Y): 4.603 ----- -0.466 -1.058 -2.142 0.583 RESID 105 (R): -1.561 -0.183 -0.814 -0.814 -2.545 -0.003 RESID 106 (R): 1.701 -0.324 1.512 -3.062 -1.996 0.350 RESID 107 (A): -1.864 -0.539 -1.409 3.560 -0.993 0.366 RESID 108 (F): 0.477 -0.265 -1.265 -3.196 0.296 0.272 RESID 109 (S): 0.055 -0.432 1.282 -2.953 ----- -1.061 RESID 110 (D): -3.084 -0.299 0.135 0.341 -3.011 -0.287 RESID 111 (L): 0.266 -0.308 -1.478 0.003 -0.927 -0.383 RESID 112 (T): -5.166 0.113 1.221 -1.598 -1.330 0.689 RESID 113 (S): 0.758 -0.187 -0.967 -0.491 -1.075 -0.165 RESID 114 (Q): -1.302 -0.421 -0.753 -1.256 -1.635 0.212 RESID 115 (L): -1.797 -0.433 0.347 1.586 1.069 -0.437 RESID 116 (H): 1.388 -0.153 -1.820 -1.546 -1.852 -0.153 RESID 117 (I): 4.285 -0.162 0.626 -0.771 -0.294 0.290 RESID 118 (T): -5.310 -0.607 ----- -1.500 -5.923 0.012 RESID 120 (G): 4.272 ----- 5.600 -0.295 ----- 0.509 RESID 121 (T): -0.186 -0.325 3.914 -2.740 -5.524 -0.343 RESID 122 (A): -0.733 -0.587 1.005 1.008 -0.369 0.144 RESID 123 (Y): -0.638 0.659 -1.477 -1.778 -2.070 -0.144 RESID 124 (Q): -2.668 -0.241 -0.190 -0.251 -1.516 -0.250 RESID 125 (S): -0.590 -0.187 3.311 0.151 -2.072 -0.389 RESID 126 (F): -9.779 0.348 -2.684 -0.084 -1.279 -1.359 RESID 127 (E): 2.006 -0.209 -1.973 -0.339 0.050 0.140 RESID 128 (Q): -5.169 -0.307 0.139 -0.867 -1.389 0.237 RESID 129 (V): -0.702 -0.031 0.521 -0.200 -1.017 -0.587 RESID 130 (V): -0.207 -0.172 -0.437 -7.537 -1.901 0.785 RESID 131 (N): -0.878 -0.357 0.880 -1.860 -2.565 0.279 RESID 132 (E): -1.927 -0.322 1.321 -0.781 -2.377 -0.930 RESID 133 (L): 2.178 0.075 -0.535 -0.269 -2.175 -0.054 RESID 134 (F): -0.891 -0.296 -0.248 -1.190 -2.890 -0.695 RESID 135 (R): 2.956 -0.223 1.691 1.599 0.145 -0.897 RESID 136 (D): 1.691 0.339 0.991 -2.429 -0.878 0.498 RESID 137 (G): 3.816 ----- 0.985 -1.719 ----- -0.306 RESID 138 (V): 0.057 0.240 0.060 1.996 -0.435 0.582 RESID 139 (N): -7.341 -0.596 -0.822 -2.147 -1.204 -1.772 RESID 140 (W): -2.480 -0.060 -0.743 0.045 1.067 -0.245 RESID 141 (G): -0.567 ----- 1.399 0.028 ----- -0.183 RESID 142 (R): -0.073 -0.060 -1.045 -1.130 -0.749 0.555 RESID 143 (I): -0.169 0.042 0.809 1.343 -2.643 -1.002 RESID 144 (V): 1.757 0.366 0.006 0.723 -1.611 0.773 RESID 145 (A): -0.877 -0.299 -0.759 -0.451 -1.468 0.020 RESID 146 (F): -1.294 0.780 0.937 -1.542 -0.941 -0.044 RESID 147 (F): 3.226 -0.083 -0.050 -0.098 2.570 0.453 RESID 148 (S): -1.070 -0.336 0.637 1.101 -0.864 1.191 RESID 149 (F): 3.601 -0.364 -1.475 -1.913 -1.403 1.168 RESID 150 (G): -0.341 ----- 0.432 0.412 ----- -0.051 RESID 151 (G): -0.961 ----- -1.445 1.460 ----- 0.489 RESID 152 (A): -0.588 -0.331 -0.738 0.199 -1.658 -0.204 RESID 153 (L): 1.859 -0.443 2.063 -2.317 -1.051 0.371 RESID 154 (C): 0.051 -0.072 ----- 1.651 -2.061 0.336 RESID 155 (V): 0.594 -0.148 -0.532 0.500 -0.009 0.630 RESID 156 (E): -1.969 -0.254 -0.839 -0.946 -1.906 0.329 RESID 157 (S): -1.305 ----- -1.060 0.726 -2.229 -0.775 RESID 158 (V): -0.253 -0.177 0.593 -0.814 -1.817 -0.572 RESID 159 (D): 3.703 -0.415 1.068 0.432 -1.020 0.463 RESID 160 (K): -0.813 -0.200 -1.456 -1.615 -3.575 0.175 RESID 161 (E): -3.789 -0.734 0.619 -0.043 -7.930 -0.026 RESID 162 (M): 1.645 -0.597 1.276 -2.973 -4.668 0.778 RESID 163 (Q): -3.461 -0.244 0.385 0.464 -1.639 -0.024 RESID 164 (V): -1.978 -0.097 -1.009 -1.739 -1.720 0.153 RESID 165 (L): -3.259 -0.540 -3.281 -1.257 -2.354 -0.112 RESID 166 (V): -0.692 0.218 -0.149 -0.242 -2.349 -0.584 RESID 167 (S): -3.002 ----- 0.583 -0.760 -1.227 -0.074 RESID 168 (R): 0.979 -0.014 -2.875 -1.131 -2.115 -1.084 RESID 169 (I): 1.147 -0.183 0.147 -0.850 -0.876 -0.387 RESID 170 (A): -2.259 -0.095 0.002 -0.638 -1.185 -0.214 RESID 171 (A): -2.401 -0.022 1.245 -0.759 -1.544 -0.256 RESID 172 (W): 3.833 0.181 -0.389 -2.144 -1.427 1.717 RESID 173 (M): -2.361 -0.200 -2.401 0.200 -3.706 0.891 RESID 174 (A): 0.035 -0.082 -0.995 -0.473 -1.464 0.104 RESID 175 (T): -0.222 0.019 -1.731 -1.525 -1.113 0.550 RESID 176 (Y): 1.262 -0.268 1.669 0.598 -0.945 0.575 RESID 177 (L): -1.048 -0.185 -0.286 -0.450 -1.161 -0.215 RESID 178 (N): 2.680 -0.260 -0.860 0.444 -0.209 0.292 RESID 179 (D): -4.633 0.422 0.932 -0.848 -1.463 0.820 RESID 180 (H): -1.902 -0.361 -0.636 -0.904 -2.902 0.635 RESID 181 (L): -5.087 0.053 -1.859 -1.412 0.439 -0.978 RESID 182 (E): -0.267 -0.081 ----- -0.551 -1.926 0.423 RESID 184 (W): -1.644 ----- 0.153 5.512 -0.202 -0.245 RESID 185 (I): 3.321 0.219 0.275 0.132 -2.069 -0.090 RESID 186 (Q): -2.734 -0.261 1.078 -0.933 -1.700 0.578 RESID 187 (E): 1.552 -0.283 -1.721 -0.537 -0.985 -1.001 RESID 188 (N): -0.179 -0.367 -2.165 -2.177 -2.552 -0.902 RESID 189 (G): 2.692 ----- 2.571 -0.347 ----- -0.203 RESID 190 (G): 0.390 ----- -1.483 -1.156 ----- 0.809 RESID 191 (W): -6.677 0.013 0.641 -3.278 -1.376 -0.703 RESID 192 (D): 0.791 -0.310 0.574 -1.551 -1.862 -0.053 RESID 193 (T): 0.253 0.229 -1.054 -0.266 -1.732 -0.658 RESID 194 (F): 0.060 0.028 0.546 -0.256 -2.681 -1.749 RESID 195 (V): 0.250 -0.435 0.007 0.697 -1.515 -0.172 RESID 196 (E): 1.847 -0.239 0.843 1.314 -1.588 -0.641 RESID 197 (L): 1.526 -0.092 1.998 0.246 2.076 0.182 RESID 198 (Y): -3.908 -0.052 -0.165 -2.076 -0.947 -0.333 RESID 199 (G): 3.783 ----- -1.175 -0.453 ----- 0.123 RESID 200 (N): -0.637 -0.273 -0.538 0.106 -1.309 0.580 RESID 201 (N): -0.384 -0.032 -0.056 1.100 -1.257 0.528 RESID 202 (A): 3.526 -0.251 1.607 0.550 -0.422 0.318 RESID 203 (A): 0.667 -0.289 -0.563 -0.579 -2.432 0.804 RESID 204 (A): 0.774 -0.137 -0.313 -2.357 -1.176 0.226 RESID 205 (E): 1.415 -0.270 -0.343 -0.867 -1.777 0.250 RESID 206 (S): 1.257 -0.301 1.509 0.834 -0.833 0.139 RESID 207 (R): 1.522 0.051 0.565 -1.756 -0.908 -0.142 RESID 208 (K): -1.970 -0.191 1.503 -1.017 -2.712 -0.199 RESID 209 (G): 2.119 ----- 0.196 -0.668 ----- 0.655 RESID 210 (Q): 0.761 0.227 1.854 -1.427 0.488 -0.197 RESID 211 (E): -0.049 -0.075 -0.664 -0.456 -2.014 -0.064 DATA CS_STAT_INFO N RMS: 2.898 ppm Count: 202 Average Difference: -0.213 +/- 2.898 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 211 Average Difference: 0.151 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.422 ppm Count: 190 Average Difference: -0.189 +/- 1.413 ppm DATA CS_STAT_INFO CA RMS: 1.617 ppm Count: 202 Average Difference: 0.677 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 2.104 ppm Count: 186 Average Difference: 1.405 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 202 Average Difference: 0.026 +/- 0.531 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 121.038 -3.749 RESID 2 (H): CA 56.562 56.562 55.889 0.673 RESID 2 (H): CB 38.023 38.023 29.908 8.115 RESID 2 (H): H 7.364 7.364 8.720 -1.356 RESID 4 (M): N 119.272 119.272 118.323 0.949 RESID 4 (M): HA 4.120 4.120 4.623 -0.503 RESID 4 (M): C 176.438 176.438 175.047 1.391 RESID 4 (M): CA 55.341 55.341 55.543 -0.202 RESID 4 (M): CB 29.313 29.313 33.656 -4.343 RESID 4 (M): H 8.114 8.114 8.157 -0.043 RESID 5 (S): N 116.171 116.171 113.380 2.791 RESID 5 (S): HA 4.169 4.169 4.163 0.006 RESID 5 (S): C 174.320 174.320 173.987 0.333 RESID 5 (S): CA 57.898 57.898 59.896 -1.998 RESID 5 (S): CB 62.533 62.533 61.994 0.539 RESID 5 (S): H 8.224 8.224 8.230 -0.006 RESID 6 (Q): N 122.317 122.317 115.976 6.341 RESID 6 (Q): HA 4.224 4.224 4.428 -0.204 RESID 6 (Q): C 176.418 176.418 175.563 0.855 RESID 6 (Q): CA 55.900 55.900 55.504 0.396 RESID 6 (Q): CB 28.810 28.810 29.745 -0.935 RESID 6 (Q): H 8.333 8.333 8.154 0.179 RESID 7 (S): N 116.584 116.584 117.850 -1.266 RESID 7 (S): HA 4.292 4.292 3.979 0.313 RESID 7 (S): C 175.441 175.441 175.931 -0.490 RESID 7 (S): CA 57.681 57.681 62.188 -4.507 RESID 7 (S): CB 61.916 61.916 62.688 -0.771 RESID 7 (S): H 8.221 8.221 8.627 -0.406 RESID 8 (N): N 119.382 119.382 118.487 0.895 RESID 8 (N): HA 4.508 4.508 4.542 -0.034 RESID 8 (N): C 177.259 177.259 177.240 0.019 RESID 8 (N): CA 55.284 55.284 56.239 -0.955 RESID 8 (N): CB 36.664 36.664 38.463 -1.799 RESID 8 (N): H 8.388 8.388 8.745 -0.357 RESID 9 (R): N 119.216 119.216 119.362 -0.146 RESID 9 (R): HA 3.865 3.865 4.186 -0.321 RESID 9 (R): C 176.817 176.817 178.134 -1.317 RESID 9 (R): CA 58.879 58.879 58.743 0.136 RESID 9 (R): CB 31.310 31.310 29.267 2.043 RESID 9 (R): H 7.814 7.814 8.411 -0.597 RESID 10 (E): N 117.009 117.009 119.497 -2.488 RESID 10 (E): HA 3.833 3.833 4.164 -0.331 RESID 10 (E): C 179.475 179.475 177.997 1.478 RESID 10 (E): CA 58.800 58.800 58.635 0.166 RESID 10 (E): CB 28.993 28.993 29.381 -0.388 RESID 10 (E): H 7.959 7.959 7.823 0.136 RESID 11 (L): N 119.956 119.956 119.112 0.844 RESID 11 (L): HA 4.132 4.132 4.099 0.033 RESID 11 (L): C 178.096 178.096 178.833 -0.737 RESID 11 (L): CA 57.201 57.201 57.449 -0.248 RESID 11 (L): CB 39.918 39.918 41.684 -1.766 RESID 11 (L): H 7.806 7.806 7.599 0.207 RESID 12 (V): N 117.702 117.702 116.967 0.735 RESID 12 (V): HA 3.667 3.667 3.825 -0.158 RESID 12 (V): C 176.997 176.997 177.877 -0.880 RESID 12 (V): CA 67.088 67.088 66.158 0.930 RESID 12 (V): CB 30.968 30.968 30.489 0.479 RESID 12 (V): H 7.690 7.690 7.685 0.005 RESID 13 (V): N 116.390 116.390 115.848 0.542 RESID 13 (V): HA 3.779 3.779 3.828 -0.049 RESID 13 (V): C 178.416 178.416 177.503 0.913 RESID 13 (V): CA 65.912 65.912 66.037 -0.125 RESID 13 (V): CB 28.593 28.593 31.002 -2.409 RESID 13 (V): H 8.238 8.238 7.448 0.790 RESID 14 (D): N 120.318 120.318 121.661 -1.343 RESID 14 (D): HA 3.872 3.872 4.451 -0.579 RESID 14 (D): C 177.040 177.040 177.926 -0.886 RESID 14 (D): CA 57.978 57.978 57.215 0.763 RESID 14 (D): CB 42.258 42.258 40.473 1.785 RESID 14 (D): H 7.954 7.954 8.101 -0.147 RESID 15 (F): N 119.817 119.817 121.174 -1.357 RESID 15 (F): HA 4.150 4.150 4.029 0.121 RESID 15 (F): C 177.876 177.876 177.478 0.398 RESID 15 (F): CA 62.475 62.475 61.647 0.828 RESID 15 (F): CB 38.582 38.582 39.132 -0.550 RESID 15 (F): H 8.293 8.293 8.523 -0.230 RESID 16 (L): N 116.294 116.294 120.455 -4.161 RESID 16 (L): HA 3.816 3.816 4.063 -0.247 RESID 16 (L): C 175.618 175.618 178.888 -3.270 RESID 16 (L): CA 57.578 57.578 58.272 -0.694 RESID 16 (L): CB 40.340 40.340 41.811 -1.471 RESID 16 (L): H 8.736 8.736 7.984 0.752 RESID 17 (S): N 113.580 113.580 114.290 -0.710 RESID 17 (S): HA 3.771 3.771 3.880 -0.109 RESID 17 (S): C 176.980 176.980 176.862 0.118 RESID 17 (S): CA 61.654 61.654 61.396 0.258 RESID 17 (S): CB 60.854 60.854 63.127 -2.273 RESID 17 (S): H 8.352 8.352 8.017 0.335 RESID 18 (Y): N 124.508 124.508 120.875 3.633 RESID 18 (Y): HA 4.184 4.184 4.101 0.083 RESID 18 (Y): C 177.996 177.996 177.957 0.039 RESID 18 (Y): CA 59.279 59.279 60.663 -1.384 RESID 18 (Y): CB 36.345 36.345 38.026 -1.681 RESID 18 (Y): H 8.192 8.192 8.723 -0.531 RESID 19 (K): N 119.766 119.766 119.529 0.237 RESID 19 (K): HA 3.742 3.742 4.017 -0.275 RESID 19 (K): C 179.974 179.974 179.091 0.883 RESID 19 (K): CA 56.083 56.083 59.080 -2.997 RESID 19 (K): CB 28.650 28.650 32.423 -3.773 RESID 19 (K): H 8.224 8.224 7.582 0.642 RESID 20 (L): N 118.032 118.032 120.735 -2.703 RESID 20 (L): HA 3.968 3.968 3.951 0.017 RESID 20 (L): C 179.654 179.654 179.058 0.596 RESID 20 (L): CA 57.978 57.978 57.395 0.583 RESID 20 (L): CB 39.438 39.438 40.966 -1.528 RESID 20 (L): H 8.538 8.538 8.372 0.166 RESID 21 (S): N 117.253 117.253 113.617 3.636 RESID 21 (S): HA 4.292 4.292 4.219 0.073 RESID 21 (S): C 178.356 178.356 175.996 2.360 RESID 21 (S): CA 60.375 60.375 61.487 -1.112 RESID 21 (S): CB 61.836 61.836 62.951 -1.115 RESID 21 (S): H 8.265 8.265 8.093 0.172 RESID 22 (Q): N 122.555 122.555 118.727 3.828 RESID 22 (Q): HA 3.806 3.806 4.097 -0.291 RESID 22 (Q): C 176.997 176.997 176.873 0.124 RESID 22 (Q): CA 57.578 57.578 57.989 -0.411 RESID 22 (Q): CB 27.132 27.132 29.294 -2.162 RESID 22 (Q): H 7.614 7.614 7.534 0.080 RESID 23 (K): N 116.070 116.070 114.427 1.643 RESID 23 (K): HA 4.238 4.238 4.354 -0.116 RESID 23 (K): C 175.419 175.419 177.388 -1.969 RESID 23 (K): CA 52.943 52.943 57.160 -4.217 RESID 23 (K): CB 31.048 31.048 32.711 -1.663 RESID 23 (K): H 7.149 7.149 7.972 -0.823 RESID 24 (G): N 105.373 105.373 109.609 -4.236 RESID 24 (G): C 173.680 173.680 175.178 -1.498 RESID 24 (G): CA 44.313 44.313 46.903 -2.590 RESID 24 (G): H 7.510 7.510 8.033 -0.523 RESID 25 (Y): N 119.630 119.630 121.031 -1.401 RESID 25 (Y): HA 4.447 4.447 4.273 0.174 RESID 25 (Y): C 174.779 174.779 176.484 -1.705 RESID 25 (Y): CA 57.761 57.761 59.875 -2.114 RESID 25 (Y): CB 39.301 39.301 38.536 0.765 RESID 25 (Y): H 7.811 7.811 7.793 0.018 RESID 26 (S): N 115.692 115.692 111.001 4.691 RESID 26 (S): HA 4.184 4.184 4.271 -0.087 RESID 26 (S): C 173.860 173.860 173.530 0.330 RESID 26 (S): CA 56.083 56.083 59.501 -3.418 RESID 26 (S): CB 63.275 63.275 63.004 0.271 RESID 26 (S): H 8.465 8.465 8.304 0.161 RESID 27 (W): N 126.635 126.635 114.200 12.435 RESID 27 (W): HA 4.211 4.211 4.941 -0.730 RESID 27 (W): C 176.278 176.278 174.988 1.290 RESID 27 (W): CA 58.400 58.400 58.078 0.322 RESID 27 (W): CB 29.210 29.210 29.075 0.135 RESID 27 (W): H 8.784 8.784 7.709 1.075 RESID 28 (S): N 113.615 113.615 114.679 -1.064 RESID 28 (S): HA 4.238 4.238 3.595 0.643 RESID 28 (S): C 177.719 177.719 175.176 2.543 RESID 28 (S): CA 58.640 58.640 58.993 -0.353 RESID 28 (S): CB 61.996 61.996 61.228 0.768 RESID 28 (S): H 8.060 8.060 6.609 1.451 RESID 29 (Q): N 119.782 119.782 119.541 0.241 RESID 29 (Q): HA 4.147 4.147 4.088 0.059 RESID 29 (Q): C 179.435 179.435 177.202 2.233 RESID 29 (Q): CA 56.379 56.379 58.371 -1.992 RESID 29 (Q): CB 27.235 27.235 28.447 -1.212 RESID 29 (Q): H 7.335 7.335 8.219 -0.884 RESID 30 (F): N 114.022 114.022 115.929 -1.907 RESID 30 (F): HA 4.633 4.633 4.555 0.078 RESID 30 (F): C 175.141 175.141 175.581 -0.440 RESID 30 (F): CA 56.163 56.163 58.484 -2.321 RESID 30 (F): CB 37.840 37.840 40.261 -2.421 RESID 30 (F): H 6.758 6.758 7.866 -1.108 RESID 31 (S): N 114.591 114.591 114.075 0.516 RESID 31 (S): HA 4.238 4.238 4.576 -0.338 RESID 31 (S): C 173.660 173.660 174.062 -0.402 RESID 31 (S): CA 57.841 57.841 56.907 0.934 RESID 31 (S): CB 63.275 63.275 63.040 0.235 RESID 31 (S): H 7.464 7.464 7.673 -0.209 RESID 32 (D): N 122.131 122.131 124.491 -2.360 RESID 32 (D): HA 4.466 4.466 4.186 0.280 RESID 32 (D): C 175.938 175.938 177.030 -1.092 RESID 32 (D): CA 53.446 53.446 56.310 -2.865 RESID 32 (D): CB 39.701 39.701 40.663 -0.962 RESID 32 (D): H 8.223 8.223 8.601 -0.378 RESID 33 (V): N 118.757 118.757 118.935 -0.178 RESID 33 (V): HA 3.860 3.860 3.984 -0.124 RESID 33 (V): C 176.001 176.001 175.151 0.850 RESID 33 (V): CA 61.574 61.574 63.001 -1.427 RESID 33 (V): CB 31.310 31.310 32.316 -1.006 RESID 33 (V): H 7.819 7.819 7.413 0.406 RESID 34 (E): N 123.761 123.761 119.618 4.143 RESID 34 (E): HA 3.919 3.919 4.084 -0.165 RESID 34 (E): C 176.340 176.340 174.710 1.630 RESID 34 (E): CA 55.523 55.523 57.590 -2.067 RESID 34 (E): CB 28.993 28.993 28.198 0.795 RESID 34 (E): H 8.310 8.310 7.861 0.449 RESID 35 (E): N 121.432 121.432 125.334 -3.902 RESID 35 (E): HA 4.224 4.224 4.533 -0.309 RESID 35 (E): C 175.838 175.838 175.020 0.818 RESID 35 (E): CA 56.163 56.163 56.849 -0.686 RESID 35 (E): CB 28.913 28.913 30.546 -1.633 RESID 35 (E): H 8.026 8.026 8.275 -0.249 RESID 36 (N): N 119.135 119.135 122.267 -3.132 RESID 36 (N): HA 4.481 4.481 4.754 -0.273 RESID 36 (N): C 174.719 174.719 175.173 -0.454 RESID 36 (N): CA 52.704 52.704 53.424 -0.720 RESID 36 (N): CB 37.680 37.680 38.579 -0.899 RESID 36 (N): H 8.364 8.364 8.472 -0.108 RESID 37 (R): N 121.686 121.686 119.248 2.438 RESID 37 (R): HA 4.410 4.410 4.155 0.255 RESID 37 (R): C 176.158 176.158 176.353 -0.195 RESID 37 (R): CA 55.261 55.261 56.627 -1.366 RESID 37 (R): CB 29.290 29.290 28.573 0.717 RESID 37 (R): H 8.192 8.192 8.567 -0.375 RESID 38 (T): N 115.736 115.736 110.640 5.096 RESID 38 (T): HA 4.206 4.206 4.165 0.041 RESID 38 (T): C 174.120 174.120 174.585 -0.465 RESID 38 (T): CA 61.254 61.254 62.698 -1.444 RESID 38 (T): CB 68.686 68.686 69.275 -0.589 RESID 38 (T): H 8.167 8.167 7.845 0.322 RESID 39 (E): N 123.072 123.072 121.110 1.962 RESID 39 (E): HA 4.103 4.103 4.105 -0.002 RESID 39 (E): C 175.359 175.359 175.030 0.329 RESID 39 (E): CA 55.341 55.341 56.370 -1.029 RESID 39 (E): CB 29.050 29.050 28.683 0.367 RESID 39 (E): H 8.292 8.292 8.548 -0.256 RESID 40 (A): N 126.162 126.162 125.285 0.877 RESID 40 (A): HA 4.169 4.169 4.702 -0.533 RESID 40 (A): CA 49.587 49.587 49.348 0.239 RESID 40 (A): CB 16.824 16.824 19.028 -2.204 RESID 40 (A): H 8.253 8.253 8.297 -0.044 RESID 42 (E): N 121.009 121.009 116.651 4.358 RESID 42 (E): HA 4.049 4.049 4.571 -0.522 RESID 42 (E): C 176.857 176.857 175.684 1.173 RESID 42 (E): CA 56.322 56.322 55.329 0.993 RESID 42 (E): CB 29.233 29.233 33.142 -3.909 RESID 42 (E): H 8.447 8.447 7.678 0.769 RESID 43 (G): N 110.039 110.039 109.055 0.984 RESID 43 (G): C 174.180 174.180 174.021 0.159 RESID 43 (G): CA 44.496 44.496 45.693 -1.197 RESID 43 (G): H 8.406 8.406 8.380 0.026 RESID 44 (T): N 113.014 113.014 111.200 1.814 RESID 44 (T): HA 4.130 4.130 4.274 -0.144 RESID 44 (T): C 174.599 174.599 174.124 0.475 RESID 44 (T): CA 61.174 61.174 62.142 -0.968 RESID 44 (T): CB 68.766 68.766 69.420 -0.654 RESID 44 (T): H 7.952 7.952 7.807 0.145 RESID 45 (E): N 122.904 122.904 121.730 1.174 RESID 45 (E): HA 4.157 4.157 4.133 0.024 RESID 45 (E): C 177.119 177.119 176.094 1.025 RESID 45 (E): CA 56.140 56.140 56.835 -0.695 RESID 45 (E): CB 28.571 28.571 28.638 -0.067 RESID 45 (E): H 8.524 8.524 8.543 -0.019 RESID 46 (S): N 115.236 115.236 113.951 1.285 RESID 46 (S): HA 4.120 4.120 4.364 -0.244 RESID 46 (S): C 176.320 176.320 175.544 0.776 RESID 46 (S): CA 58.240 58.240 59.152 -0.912 RESID 46 (S): CB 62.236 62.236 63.453 -1.217 RESID 46 (S): H 8.053 8.053 8.170 -0.117 RESID 47 (E): N 122.899 122.899 120.743 2.156 RESID 47 (E): C 177.319 177.319 175.680 1.639 RESID 47 (E): CA 56.882 56.882 56.524 0.358 RESID 47 (E): CB 27.155 27.155 29.488 -2.333 RESID 47 (E): H 8.455 8.455 8.489 -0.034 RESID 48 (M): N 119.852 119.852 117.553 2.299 RESID 48 (M): HA 4.076 4.076 4.557 -0.481 RESID 48 (M): C 176.280 176.280 175.595 0.685 RESID 48 (M): CA 55.204 55.204 56.186 -0.982 RESID 48 (M): CB 28.993 28.993 33.562 -4.569 RESID 48 (M): H 8.112 8.112 7.877 0.235 RESID 49 (E): N 121.542 121.542 120.809 0.733 RESID 49 (E): HA 4.049 4.049 4.545 -0.496 RESID 49 (E): C 175.978 175.978 175.985 -0.007 RESID 49 (E): CA 55.843 55.843 55.378 0.465 RESID 49 (E): CB 28.970 28.970 29.965 -0.995 RESID 49 (E): H 8.318 8.318 8.285 0.033 RESID 50 (T): N 117.711 117.711 116.819 0.892 RESID 50 (T): HA 4.400 4.400 4.258 0.142 RESID 50 (T): CA 58.959 58.959 61.062 -2.103 RESID 50 (T): CB 68.606 68.606 69.548 -0.942 RESID 50 (T): H 8.161 8.161 8.001 0.160 RESID 52 (S): N 115.578 115.578 111.662 3.916 RESID 52 (S): HA 4.206 4.206 4.484 -0.278 RESID 52 (S): C 174.200 174.200 173.248 0.952 RESID 52 (S): CA 57.818 57.818 59.245 -1.427 RESID 52 (S): CB 62.613 62.613 63.602 -0.989 RESID 52 (S): H 8.273 8.273 7.833 0.440 RESID 53 (A): N 125.481 125.481 122.712 2.769 RESID 53 (A): HA 4.130 4.130 4.540 -0.410 RESID 53 (A): C 177.676 177.676 177.328 0.348 RESID 53 (A): CA 51.665 51.665 51.597 0.068 RESID 53 (A): CB 17.783 17.783 19.992 -2.209 RESID 53 (A): H 8.198 8.198 8.150 0.048 RESID 54 (I): N 118.559 118.559 117.791 0.768 RESID 54 (I): HA 4.002 4.002 3.726 0.276 RESID 54 (I): C 175.861 175.861 174.707 1.154 RESID 54 (I): CA 61.494 61.494 62.076 -0.582 RESID 54 (I): CB 37.304 37.304 35.673 1.631 RESID 54 (I): H 7.931 7.931 8.244 -0.313 RESID 55 (N): N 121.305 121.305 117.320 3.985 RESID 55 (N): HA 4.603 4.603 4.712 -0.109 RESID 55 (N): C 175.159 175.159 176.543 -1.384 RESID 55 (N): CA 52.646 52.646 52.513 0.133 RESID 55 (N): CB 37.783 37.783 38.208 -0.425 RESID 55 (N): H 8.354 8.354 8.003 0.351 RESID 56 (G): N 108.575 108.575 108.692 -0.117 RESID 56 (G): C 173.083 173.083 174.303 -1.220 RESID 56 (G): CA 44.393 44.393 45.706 -1.312 RESID 56 (G): H 8.135 8.135 8.471 -0.336 RESID 57 (N): N 118.964 118.964 118.788 0.176 RESID 57 (N): HA 4.577 4.577 4.571 0.006 RESID 57 (N): CA 50.249 50.249 52.295 -2.046 RESID 57 (N): CB 36.824 36.824 39.496 -2.672 RESID 57 (N): H 8.023 8.023 8.141 -0.118 RESID 59 (S): N 114.705 114.705 118.916 -4.211 RESID 59 (S): HA 4.130 4.130 4.742 -0.612 RESID 59 (S): C 174.182 174.182 173.977 0.205 RESID 59 (S): CA 58.217 58.217 57.846 0.371 RESID 59 (S): CB 62.133 62.133 62.340 -0.207 RESID 59 (S): H 8.199 8.199 8.459 -0.260 RESID 60 (W): N 121.696 121.696 125.131 -3.435 RESID 60 (W): HA 4.174 4.174 4.702 -0.528 RESID 60 (W): C 177.557 177.557 176.619 0.938 RESID 60 (W): CA 56.482 56.482 57.491 -1.009 RESID 60 (W): CB 28.274 28.274 29.771 -1.497 RESID 60 (W): H 7.732 7.732 8.287 -0.555 RESID 61 (H): N 126.461 126.461 115.691 10.770 RESID 61 (H): HA 4.094 4.094 4.479 -0.385 RESID 61 (H): C 177.557 177.557 175.859 1.698 RESID 61 (H): CA 56.379 56.379 56.952 -0.573 RESID 61 (H): CB 30.032 30.032 29.727 0.305 RESID 61 (H): H 7.869 7.869 8.024 -0.155 RESID 62 (L): N 122.899 122.899 121.606 1.293 RESID 62 (L): HA 4.262 4.262 4.097 0.165 RESID 62 (L): C 176.717 176.717 176.228 0.489 RESID 62 (L): CA 53.982 53.982 55.006 -1.024 RESID 62 (L): CB 40.477 40.477 41.544 -1.067 RESID 62 (L): H 7.804 7.804 7.414 0.390 RESID 63 (A): N 123.773 123.773 120.385 3.388 RESID 63 (A): HA 4.049 4.049 3.882 0.167 RESID 63 (A): C 179.954 179.954 176.417 3.537 RESID 63 (A): CA 51.448 51.448 52.962 -1.514 RESID 63 (A): CB 17.383 17.383 17.563 -0.180 RESID 63 (A): H 8.087 8.087 7.644 0.443 RESID 64 (D): N 118.510 118.510 122.248 -3.738 RESID 64 (D): HA 4.080 4.080 4.541 -0.461 RESID 64 (D): C 175.601 175.601 175.280 0.321 RESID 64 (D): CA 53.366 53.366 53.975 -0.609 RESID 64 (D): CB 39.941 39.941 41.552 -1.611 RESID 64 (D): H 8.091 8.091 7.983 0.108 RESID 65 (S): N 116.189 116.189 116.395 -0.206 RESID 65 (S): HA 4.576 4.576 4.658 -0.082 RESID 65 (S): CA 55.443 55.443 57.162 -1.719 RESID 65 (S): CB 62.396 62.396 63.055 -0.659 RESID 65 (S): H 7.978 7.978 7.888 0.090 RESID 67 (A): N 123.399 123.399 123.190 0.209 RESID 67 (A): HA 4.200 4.200 4.352 -0.152 RESID 67 (A): C 177.579 177.579 176.469 1.110 RESID 67 (A): CA 51.528 51.528 51.955 -0.427 RESID 67 (A): CB 17.566 17.566 20.026 -2.460 RESID 67 (A): H 8.173 8.173 8.161 0.012 RESID 68 (V): N 118.835 118.835 119.760 -0.925 RESID 68 (V): HA 3.798 3.798 4.395 -0.597 RESID 68 (V): CA 61.037 61.037 61.845 -0.808 RESID 68 (V): CB 31.310 31.310 31.895 -0.585 RESID 68 (V): H 7.927 7.927 7.936 -0.009 RESID 69 (N): N 121.197 121.197 122.793 -1.596 RESID 69 (N): HA 4.026 4.026 4.346 -0.320 RESID 69 (N): C 175.399 175.399 176.008 -0.609 RESID 69 (N): CA 52.726 52.726 53.917 -1.191 RESID 69 (N): CB 37.783 37.783 38.367 -0.584 RESID 69 (N): H 8.353 8.353 8.406 -0.053 RESID 70 (G): N 109.223 109.223 107.113 2.110 RESID 70 (G): C 177.057 177.057 173.884 3.173 RESID 70 (G): CA 44.553 44.553 44.271 0.282 RESID 70 (G): H 8.248 8.248 7.965 0.283 RESID 71 (A): N 123.297 123.297 126.975 -3.678 RESID 71 (A): HA 4.187 4.187 4.423 -0.236 RESID 71 (A): C 175.459 175.459 178.109 -2.650 RESID 71 (A): CA 51.767 51.767 52.558 -0.791 RESID 71 (A): CB 17.543 17.543 19.844 -2.301 RESID 71 (A): H 8.065 8.065 8.505 -0.440 RESID 72 (T): N 112.143 112.143 109.234 2.909 RESID 72 (T): HA 4.228 4.228 4.570 -0.342 RESID 72 (T): C 174.999 174.999 173.563 1.436 RESID 72 (T): CA 61.094 61.094 61.134 -0.040 RESID 72 (T): CB 68.766 68.766 70.373 -1.607 RESID 72 (T): H 8.024 8.024 7.994 0.030 RESID 73 (G): N 110.365 110.365 109.964 0.401 RESID 73 (G): C 177.297 177.297 172.675 4.622 RESID 73 (G): CA 44.473 44.473 45.242 -0.769 RESID 73 (G): H 8.235 8.235 8.675 -0.440 RESID 74 (H): N 117.513 117.513 121.209 -3.696 RESID 74 (H): HA 3.771 3.771 4.546 -0.775 RESID 74 (H): C 177.539 177.539 173.584 3.955 RESID 74 (H): CA 58.959 58.959 56.275 2.684 RESID 74 (H): CB 27.155 27.155 31.273 -4.118 RESID 74 (H): H 7.853 7.853 8.423 -0.570 RESID 75 (S): N 116.469 116.469 119.248 -2.779 RESID 75 (S): HA 4.184 4.184 4.748 -0.564 RESID 75 (S): C 174.442 174.442 174.876 -0.434 RESID 75 (S): CA 59.998 59.998 57.698 2.300 RESID 75 (S): CB 62.156 62.156 63.864 -1.708 RESID 75 (S): H 8.171 8.171 8.359 -0.188 RESID 76 (S): N 117.508 117.508 117.188 0.320 RESID 76 (S): HA 4.400 4.400 4.246 0.154 RESID 76 (S): C 176.360 176.360 174.077 2.283 RESID 76 (S): CA 60.398 60.398 58.588 1.810 RESID 76 (S): CB 61.676 61.676 63.186 -1.510 RESID 76 (S): H 8.267 8.267 8.045 0.222 RESID 77 (S): N 116.826 116.826 115.886 0.940 RESID 77 (S): HA 4.428 4.428 4.474 -0.046 RESID 77 (S): C 174.420 174.420 174.017 0.403 RESID 77 (S): CA 58.160 58.160 59.145 -0.985 RESID 77 (S): CB 62.156 62.156 63.942 -1.786 RESID 77 (S): H 8.221 8.221 7.747 0.474 RESID 78 (L): N 123.344 123.344 125.835 -2.491 RESID 78 (L): HA 4.187 4.187 4.701 -0.514 RESID 78 (L): C 176.960 176.960 175.731 1.229 RESID 78 (L): CA 54.484 54.484 54.262 0.222 RESID 78 (L): CB 40.877 40.877 44.086 -3.209 RESID 78 (L): H 8.124 8.124 8.203 -0.079 RESID 79 (D): N 120.233 120.233 120.032 0.201 RESID 79 (D): HA 4.187 4.187 4.568 -0.381 RESID 79 (D): C 175.698 175.698 175.255 0.443 RESID 79 (D): CA 53.685 53.685 54.723 -1.038 RESID 79 (D): CB 40.260 40.260 41.744 -1.484 RESID 79 (D): H 8.085 8.085 8.634 -0.549 RESID 80 (A): N 124.162 124.162 120.169 3.993 RESID 80 (A): HA 4.243 4.243 4.315 -0.072 RESID 80 (A): C 174.240 174.240 176.063 -1.823 RESID 80 (A): CA 51.745 51.745 51.623 0.122 RESID 80 (A): CB 17.783 17.783 20.791 -3.008 RESID 80 (A): H 8.021 8.021 8.255 -0.234 RESID 81 (R): N 118.969 118.969 121.181 -2.212 RESID 81 (R): HA 3.784 3.784 4.449 -0.665 RESID 81 (R): C 175.961 175.961 174.233 1.728 RESID 81 (R): CA 60.398 60.398 55.288 5.110 RESID 81 (R): CB 31.390 31.390 31.579 -0.189 RESID 81 (R): H 7.982 7.982 8.310 -0.328 RESID 82 (E): N 121.244 121.244 118.719 2.525 RESID 82 (E): HA 4.133 4.133 4.157 -0.024 RESID 82 (E): C 175.858 175.858 174.403 1.455 RESID 82 (E): CA 55.843 55.843 57.337 -1.494 RESID 82 (E): CB 28.993 28.993 28.359 0.634 RESID 82 (E): H 8.269 8.269 8.571 -0.302 RESID 83 (V): N 122.640 122.640 117.036 5.604 RESID 83 (V): HA 4.076 4.076 4.523 -0.447 RESID 83 (V): C 176.340 176.340 174.336 2.004 RESID 83 (V): CA 61.197 61.197 59.794 1.403 RESID 83 (V): CB 29.392 29.392 34.250 -4.858 RESID 83 (V): H 8.659 8.659 7.671 0.988 RESID 84 (I): N 125.570 125.570 117.156 8.414 RESID 84 (I): HA 3.953 3.953 4.700 -0.747 RESID 84 (I): CA 57.738 57.738 57.348 0.390 RESID 84 (I): CB 37.121 37.121 38.523 -1.402 RESID 84 (I): H 8.296 8.296 7.948 0.348 RESID 86 (M): N 121.775 121.775 115.520 6.255 RESID 86 (M): HA 4.130 4.130 4.005 0.125 RESID 86 (M): C 174.882 174.882 174.995 -0.113 RESID 86 (M): CA 55.580 55.580 55.830 -0.250 RESID 86 (M): CB 28.890 28.890 31.841 -2.951 RESID 86 (M): H 8.269 8.269 8.551 -0.282 RESID 87 (A): N 124.741 124.741 118.130 6.611 RESID 87 (A): HA 4.160 4.160 4.002 0.158 RESID 87 (A): CA 49.850 49.850 52.806 -2.956 RESID 87 (A): CB 17.566 17.566 17.270 0.296 RESID 87 (A): H 8.091 8.091 8.132 -0.041 RESID 88 (A): N 121.374 121.374 121.041 0.333 RESID 88 (A): HA 4.150 4.150 4.221 -0.071 RESID 88 (A): C 180.916 180.916 178.188 2.728 RESID 88 (A): CA 52.407 52.407 53.412 -1.005 RESID 88 (A): CB 17.463 17.463 19.948 -2.486 RESID 88 (A): H 7.953 7.953 7.944 0.009 RESID 89 (V): N 119.344 119.344 118.742 0.602 RESID 89 (V): HA 3.999 3.999 3.695 0.304 RESID 89 (V): C 176.857 176.857 176.036 0.821 RESID 89 (V): CA 61.836 61.836 64.822 -2.986 RESID 89 (V): CB 31.071 31.071 31.679 -0.608 RESID 89 (V): H 8.157 8.157 7.772 0.385 RESID 90 (K): N 121.264 121.264 116.253 5.011 RESID 90 (K): HA 4.147 4.147 4.288 -0.141 RESID 90 (K): C 175.099 175.099 175.928 -0.829 RESID 90 (K): CA 56.083 56.083 56.038 0.044 RESID 90 (K): CB 28.913 28.913 31.654 -2.741 RESID 90 (K): H 8.521 8.521 8.089 0.432 RESID 91 (Q): N 115.895 115.895 119.170 -3.275 RESID 91 (Q): HA 4.214 4.214 4.414 -0.200 RESID 91 (Q): C 173.740 173.740 176.874 -3.134 RESID 91 (Q): CA 57.921 57.921 57.977 -0.056 RESID 91 (Q): CB 27.235 27.235 30.181 -2.946 RESID 91 (Q): H 7.979 7.979 7.595 0.384 RESID 92 (A): N 119.501 119.501 123.911 -4.410 RESID 92 (A): HA 3.999 3.999 4.222 -0.223 RESID 92 (A): C 179.537 179.537 178.944 0.593 RESID 92 (A): CA 54.245 54.245 55.382 -1.137 RESID 92 (A): CB 16.767 16.767 18.416 -1.649 RESID 92 (A): H 7.669 7.669 8.406 -0.737 RESID 93 (L): N 120.335 120.335 119.680 0.655 RESID 93 (L): HA 4.103 4.103 4.157 -0.054 RESID 93 (L): C 179.075 179.075 178.281 0.794 RESID 93 (L): CA 57.921 57.921 57.783 0.138 RESID 93 (L): CB 40.557 40.557 41.935 -1.378 RESID 93 (L): H 8.563 8.563 8.077 0.486 RESID 94 (R): N 118.445 118.445 119.395 -0.950 RESID 94 (R): HA 4.057 4.057 3.948 0.109 RESID 94 (R): C 178.396 178.396 178.211 0.185 RESID 94 (R): CA 59.736 59.736 59.784 -0.048 RESID 94 (R): CB 28.091 28.091 29.733 -1.643 RESID 94 (R): H 8.052 8.052 8.203 -0.151 RESID 95 (E): N 115.889 115.889 118.916 -3.027 RESID 95 (E): HA 3.968 3.968 4.206 -0.238 RESID 95 (E): C 179.794 179.794 178.467 1.327 RESID 95 (E): CA 58.217 58.217 58.815 -0.598 RESID 95 (E): CB 28.091 28.091 29.406 -1.315 RESID 95 (E): H 7.747 7.747 7.993 -0.246 RESID 96 (A): N 122.893 122.893 120.551 2.342 RESID 96 (A): HA 3.972 3.972 4.292 -0.320 RESID 96 (A): C 181.473 181.473 179.419 2.054 RESID 96 (A): CA 54.302 54.302 54.656 -0.354 RESID 96 (A): CB 17.703 17.703 18.683 -0.980 RESID 96 (A): H 8.838 8.838 7.951 0.887 RESID 97 (G): N 108.575 108.575 105.945 2.630 RESID 97 (G): C 174.999 174.999 175.624 -0.625 RESID 97 (G): CA 45.991 45.991 46.407 -0.416 RESID 97 (G): H 9.110 9.110 8.459 0.651 RESID 98 (D): N 122.205 122.205 122.358 -0.153 RESID 98 (D): HA 4.265 4.265 4.485 -0.220 RESID 98 (D): C 178.715 178.715 178.105 0.610 RESID 98 (D): CA 57.019 57.019 57.145 -0.126 RESID 98 (D): CB 38.479 38.479 41.006 -2.527 RESID 98 (D): H 8.110 8.110 8.297 -0.187 RESID 99 (E): N 120.012 120.012 118.143 1.869 RESID 99 (E): HA 4.169 4.169 4.033 0.136 RESID 99 (E): C 177.259 177.259 177.429 -0.170 RESID 99 (E): CA 55.044 55.044 58.718 -3.674 RESID 99 (E): CB 28.491 28.491 29.442 -0.952 RESID 99 (E): H 8.116 8.116 7.695 0.421 RESID 100 (F): N 120.345 120.345 116.229 4.116 RESID 100 (F): HA 4.080 4.080 4.752 -0.672 RESID 100 (F): C 178.618 178.618 177.126 1.492 RESID 100 (F): CA 56.802 56.802 59.154 -2.352 RESID 100 (F): CB 32.908 32.908 40.342 -7.434 RESID 100 (F): H 8.511 8.511 7.693 0.818 RESID 101 (E): N 117.432 117.432 120.838 -3.406 RESID 101 (E): HA 3.838 3.838 4.155 -0.317 RESID 101 (E): C 177.339 177.339 179.064 -1.725 RESID 101 (E): CA 57.601 57.601 59.408 -1.807 RESID 101 (E): CB 28.593 28.593 30.010 -1.417 RESID 101 (E): H 7.999 7.999 8.670 -0.671 RESID 102 (L): N 116.750 116.750 119.969 -3.219 RESID 102 (L): HA 4.013 4.013 4.342 -0.329 RESID 102 (L): CA 56.083 56.083 56.233 -0.150 RESID 102 (L): CB 39.781 39.781 42.065 -2.284 RESID 102 (L): H 7.370 7.370 7.949 -0.579 RESID 103 (R): N 115.832 115.832 120.308 -4.476 RESID 103 (R): HA 4.238 4.238 4.038 0.200 RESID 103 (R): C 176.937 176.937 176.994 -0.057 RESID 103 (R): CA 58.217 58.217 58.961 -0.744 RESID 103 (R): CB 31.150 31.150 30.279 0.871 RESID 103 (R): H 7.456 7.456 8.084 -0.628 RESID 104 (Y): N 119.040 119.040 116.934 2.106 RESID 104 (Y): C 174.962 174.962 174.096 0.866 RESID 104 (Y): CA 55.204 55.204 57.065 -1.861 RESID 104 (Y): CB 35.466 35.466 39.193 -3.727 RESID 104 (Y): H 7.913 7.913 7.616 0.297 RESID 105 (R): N 119.463 119.463 123.649 -4.186 RESID 105 (R): HA 3.760 3.760 4.279 -0.519 RESID 105 (R): C 175.778 175.778 176.457 -0.679 RESID 105 (R): CA 57.921 57.921 56.870 1.051 RESID 105 (R): CB 27.794 27.794 28.901 -1.107 RESID 105 (R): H 7.262 7.262 8.295 -1.033 RESID 106 (R): N 118.980 118.980 125.085 -6.105 RESID 106 (R): HA 4.022 4.022 4.317 -0.295 RESID 106 (R): C 177.257 177.257 176.044 1.213 RESID 106 (R): CA 52.943 52.943 56.224 -3.280 RESID 106 (R): CB 27.554 27.554 29.875 -2.321 RESID 106 (R): H 8.446 8.446 8.287 0.159 RESID 107 (A): N 121.800 121.800 118.671 3.129 RESID 107 (A): HA 3.986 3.986 4.069 -0.083 RESID 107 (A): C 175.701 175.701 175.858 -0.157 RESID 107 (A): CA 54.644 54.644 53.433 1.211 RESID 107 (A): CB 17.063 17.063 17.829 -0.766 RESID 107 (A): H 7.809 7.809 8.014 -0.205 RESID 108 (F): N 121.709 121.709 115.380 6.329 RESID 108 (F): HA 4.076 4.076 4.723 -0.647 RESID 108 (F): C 174.982 174.982 173.673 1.309 RESID 108 (F): CA 57.042 57.042 57.625 -0.583 RESID 108 (F): CB 39.838 39.838 41.082 -1.244 RESID 108 (F): H 8.402 8.402 7.991 0.411 RESID 109 (S): N 114.597 114.597 119.109 -4.512 RESID 109 (S): HA 4.280 4.280 4.932 -0.652 RESID 109 (S): C 175.421 175.421 174.069 1.352 RESID 109 (S): CA 55.044 55.044 56.532 -1.488 RESID 109 (S): H 7.816 7.816 8.282 -0.466 RESID 110 (D): N 119.945 119.945 120.186 -0.241 RESID 110 (D): HA 4.469 4.469 4.266 0.203 RESID 110 (D): C 178.196 178.196 177.730 0.466 RESID 110 (D): CA 55.980 55.980 56.859 -0.880 RESID 110 (D): CB 37.840 37.840 40.303 -2.462 RESID 110 (D): H 8.390 8.390 8.597 -0.207 RESID 111 (L): N 120.751 120.751 118.544 2.207 RESID 111 (L): HA 3.914 3.914 3.977 -0.063 RESID 111 (L): C 177.157 177.157 178.066 -0.909 RESID 111 (L): CA 57.099 57.099 57.060 0.039 RESID 111 (L): CB 40.797 40.797 41.753 -0.956 RESID 111 (L): H 7.757 7.757 7.434 0.323 RESID 112 (T): N 109.408 109.408 115.113 -5.705 RESID 112 (T): HA 4.113 4.113 3.723 0.390 RESID 112 (T): C 177.157 177.157 176.216 0.941 RESID 112 (T): CA 64.690 64.690 67.103 -2.413 RESID 112 (T): CB 67.407 67.407 68.029 -0.622 RESID 112 (T): H 8.330 8.330 7.126 1.204 RESID 113 (S): N 115.882 115.882 115.013 0.869 RESID 113 (S): HA 4.157 4.157 4.342 -0.185 RESID 113 (S): C 175.319 175.319 175.933 -0.614 RESID 113 (S): CA 59.736 59.736 60.179 -0.443 RESID 113 (S): CB 62.213 62.213 63.070 -0.857 RESID 113 (S): H 7.634 7.634 7.803 -0.169 RESID 114 (Q): N 118.527 118.527 120.664 -2.137 RESID 114 (Q): HA 3.914 3.914 4.094 -0.180 RESID 114 (Q): C 175.978 175.978 177.182 -1.204 RESID 114 (Q): CA 56.459 56.459 57.946 -1.487 RESID 114 (Q): CB 28.011 28.011 28.806 -0.795 RESID 114 (Q): H 7.624 7.624 7.436 0.188 RESID 115 (L): N 118.246 118.246 116.202 2.044 RESID 115 (L): HA 3.919 3.919 4.355 -0.436 RESID 115 (L): C 176.198 176.198 177.611 -1.413 RESID 115 (L): CA 54.804 54.804 55.092 -0.288 RESID 115 (L): CB 42.555 42.555 43.002 -0.447 RESID 115 (L): H 7.401 7.401 7.853 -0.452 RESID 116 (H): N 119.870 119.870 115.707 4.163 RESID 116 (H): HA 4.174 4.174 4.202 -0.028 RESID 116 (H): C 174.122 174.122 174.617 -0.495 RESID 116 (H): CA 56.379 56.379 58.539 -2.160 RESID 116 (H): CB 28.251 28.251 29.787 -1.536 RESID 116 (H): H 8.156 8.156 7.704 0.452 RESID 117 (I): N 122.249 122.249 119.564 2.685 RESID 117 (I): HA 4.013 4.013 4.061 -0.048 RESID 117 (I): C 175.998 175.998 174.696 1.302 RESID 117 (I): CA 60.717 60.717 62.403 -1.686 RESID 117 (I): CB 37.224 37.224 35.747 1.477 RESID 117 (I): H 8.660 8.660 8.299 0.361 RESID 118 (T): N 115.162 115.162 115.665 -0.503 RESID 118 (T): HA 4.173 4.173 4.983 -0.810 RESID 118 (T): CA 57.921 57.921 58.539 -0.618 RESID 118 (T): CB 63.434 63.434 71.166 -7.732 RESID 118 (T): H 8.261 8.261 8.255 0.006 RESID 120 (G): N 109.554 109.554 108.393 1.161 RESID 120 (G): C 179.814 179.814 174.434 5.380 RESID 120 (G): CA 44.393 44.393 44.572 -0.179 RESID 120 (G): H 8.425 8.425 8.048 0.377 RESID 121 (T): N 113.221 113.221 109.526 3.695 RESID 121 (T): HA 4.173 4.173 4.702 -0.529 RESID 121 (T): C 178.096 178.096 174.796 3.300 RESID 121 (T): CA 58.777 58.777 60.844 -2.067 RESID 121 (T): CB 63.994 63.994 68.679 -4.685 RESID 121 (T): H 7.823 7.823 8.250 -0.427 RESID 122 (A): N 121.987 121.987 125.481 -3.494 RESID 122 (A): HA 4.026 4.026 4.117 -0.091 RESID 122 (A): C 177.397 177.397 177.141 0.256 RESID 122 (A): CA 52.624 52.624 52.167 0.457 RESID 122 (A): CB 18.525 18.525 17.532 0.993 RESID 122 (A): H 7.953 7.953 8.071 -0.118 RESID 123 (Y): N 120.998 120.998 126.098 -5.100 RESID 123 (Y): HA 4.670 4.670 4.092 0.578 RESID 123 (Y): C 176.060 176.060 177.159 -1.099 RESID 123 (Y): CA 60.055 60.055 62.590 -2.535 RESID 123 (Y): CB 36.482 36.482 38.946 -2.464 RESID 123 (Y): H 8.743 8.743 8.253 0.490 RESID 124 (Q): N 115.100 115.100 118.349 -3.249 RESID 124 (Q): HA 3.838 3.838 3.862 -0.024 RESID 124 (Q): C 178.098 178.098 177.774 0.324 RESID 124 (Q): CA 58.640 58.640 58.976 -0.336 RESID 124 (Q): CB 26.516 26.516 27.959 -1.442 RESID 124 (Q): H 8.449 8.449 8.747 -0.298 RESID 125 (S): N 114.084 114.084 115.330 -1.246 RESID 125 (S): HA 4.106 4.106 4.019 0.087 RESID 125 (S): C 179.557 179.557 176.218 3.339 RESID 125 (S): CA 61.357 61.357 61.098 0.259 RESID 125 (S): CB 61.357 61.357 62.890 -1.533 RESID 125 (S): H 7.258 7.258 7.283 -0.025 RESID 126 (F): N 113.299 113.299 119.829 -6.530 RESID 126 (F): HA 4.455 4.455 4.160 0.295 RESID 126 (F): C 174.879 174.879 177.895 -3.016 RESID 126 (F): CA 61.117 61.117 59.309 1.808 RESID 126 (F): CB 37.703 37.703 38.101 -0.398 RESID 126 (F): H 6.608 6.608 7.329 -0.721 RESID 127 (E): N 119.452 119.452 118.264 1.188 RESID 127 (E): HA 3.704 3.704 3.576 0.128 RESID 127 (E): C 176.857 176.857 178.330 -1.473 RESID 127 (E): CA 58.058 58.058 58.620 -0.562 RESID 127 (E): CB 28.890 28.890 29.281 -0.391 RESID 127 (E): H 8.552 8.552 8.416 0.136 RESID 128 (Q): N 114.660 114.660 118.978 -4.318 RESID 128 (Q): HA 3.760 3.760 4.055 -0.295 RESID 128 (Q): C 178.356 178.356 178.614 -0.258 RESID 128 (Q): CA 58.080 58.080 58.797 -0.717 RESID 128 (Q): CB 26.995 26.995 28.424 -1.429 RESID 128 (Q): H 7.508 7.508 7.510 -0.002 RESID 129 (V): N 118.145 118.145 116.189 1.956 RESID 129 (V): HA 3.593 3.593 3.831 -0.238 RESID 129 (V): C 177.756 177.756 178.078 -0.322 RESID 129 (V): CA 65.090 65.090 65.631 -0.541 RESID 129 (V): CB 30.249 30.249 30.347 -0.098 RESID 129 (V): H 7.031 7.031 7.744 -0.713 RESID 130 (V): N 119.575 119.575 121.387 -1.812 RESID 130 (V): HA 3.742 3.742 3.708 0.034 RESID 130 (V): C 177.559 177.559 178.188 -0.629 RESID 130 (V): CA 59.096 59.096 65.502 -6.406 RESID 130 (V): CB 29.472 29.472 30.465 -0.993 RESID 130 (V): H 7.848 7.848 7.329 0.519 RESID 131 (N): N 117.238 117.238 118.830 -1.592 RESID 131 (N): HA 4.187 4.187 4.429 -0.242 RESID 131 (N): C 178.775 178.775 177.971 0.804 RESID 131 (N): CA 54.644 54.644 56.254 -1.610 RESID 131 (N): CB 36.265 36.265 38.114 -1.849 RESID 131 (N): H 8.375 8.375 8.592 -0.217 RESID 132 (E): N 118.509 118.509 120.624 -2.115 RESID 132 (E): HA 3.806 3.806 4.079 -0.273 RESID 132 (E): C 179.097 179.097 178.342 0.755 RESID 132 (E): CA 57.978 57.978 59.249 -1.271 RESID 132 (E): CB 27.372 27.372 29.767 -2.395 RESID 132 (E): H 7.244 7.244 8.750 -1.506 RESID 133 (L): N 120.883 120.883 120.149 0.734 RESID 133 (L): HA 3.878 3.878 4.011 -0.133 RESID 133 (L): C 178.016 178.016 177.135 0.881 RESID 133 (L): CA 56.802 56.802 57.385 -0.583 RESID 133 (L): CB 39.781 39.781 42.036 -2.255 RESID 133 (L): H 7.456 7.456 7.551 -0.095 RESID 134 (F): N 113.000 113.000 116.240 -3.240 RESID 134 (F): HA 4.292 4.292 4.219 0.073 RESID 134 (F): C 176.258 176.258 176.897 -0.639 RESID 134 (F): CA 56.539 56.539 59.658 -3.119 RESID 134 (F): CB 37.863 37.863 40.027 -2.164 RESID 134 (F): H 6.935 6.935 7.928 -0.993 RESID 135 (R): N 123.730 123.730 120.476 3.254 RESID 135 (R): HA 3.751 3.751 3.928 -0.177 RESID 135 (R): C 176.957 176.957 177.873 -0.916 RESID 135 (R): CA 58.937 58.937 58.520 0.417 RESID 135 (R): CB 28.011 28.011 30.138 -2.127 RESID 135 (R): H 7.141 7.141 7.820 -0.679 RESID 136 (D): N 116.640 116.640 118.605 -1.965 RESID 136 (D): HA 4.651 4.651 4.422 0.229 RESID 136 (D): C 175.339 175.339 175.496 -0.157 RESID 136 (D): CA 53.343 53.343 55.744 -2.401 RESID 136 (D): CB 39.598 39.598 41.536 -1.938 RESID 136 (D): H 8.632 8.632 8.293 0.339 RESID 137 (G): N 108.518 108.518 104.891 3.627 RESID 137 (G): C 172.324 172.324 172.719 -0.395 RESID 137 (G): CA 42.795 42.795 43.988 -1.193 RESID 137 (G): H 7.475 7.475 7.050 0.425 RESID 138 (V): N 120.611 120.611 121.047 -0.436 RESID 138 (V): HA 4.243 4.243 4.063 0.180 RESID 138 (V): C 174.160 174.160 173.778 0.382 RESID 138 (V): CA 61.893 61.893 60.011 1.882 RESID 138 (V): CB 30.808 30.808 30.540 0.268 RESID 138 (V): H 8.180 8.180 7.698 0.482 RESID 139 (N): N 115.573 115.573 122.618 -7.045 RESID 139 (N): HA 3.878 3.878 4.410 -0.532 RESID 139 (N): C 174.959 174.959 176.189 -1.230 RESID 139 (N): CA 51.025 51.025 52.981 -1.956 RESID 139 (N): CB 38.639 38.639 39.983 -1.345 RESID 139 (N): H 6.261 6.261 7.581 -1.320 RESID 140 (W): N 118.270 118.270 119.900 -1.630 RESID 140 (W): HA 4.521 4.521 4.555 -0.034 RESID 140 (W): C 177.976 177.976 178.497 -0.521 RESID 140 (W): CA 60.135 60.135 60.826 -0.691 RESID 140 (W): CB 29.609 29.609 28.967 0.642 RESID 140 (W): H 8.410 8.410 8.663 -0.253 RESID 141 (G): N 106.190 106.190 106.024 0.166 RESID 141 (G): C 177.297 177.297 176.187 1.110 RESID 141 (G): CA 46.471 46.471 46.236 0.235 RESID 141 (G): H 8.505 8.505 8.560 -0.055 RESID 142 (R): N 121.325 121.325 121.758 -0.433 RESID 142 (R): HA 4.076 4.076 4.195 -0.119 RESID 142 (R): C 177.457 177.457 178.560 -1.103 RESID 142 (R): CA 57.498 57.498 57.690 -0.192 RESID 142 (R): CB 29.609 29.609 29.754 -0.145 RESID 142 (R): H 8.105 8.105 7.431 0.674 RESID 143 (I): N 120.921 120.921 120.819 0.102 RESID 143 (I): HA 3.834 3.834 3.681 0.153 RESID 143 (I): C 177.399 177.399 176.761 0.638 RESID 143 (I): CA 65.889 65.889 64.110 1.779 RESID 143 (I): CB 35.603 35.603 38.270 -2.667 RESID 143 (I): H 7.702 7.702 8.400 -0.698 RESID 144 (V): N 120.613 120.613 118.890 1.723 RESID 144 (V): HA 3.941 3.941 3.549 0.392 RESID 144 (V): C 177.557 177.557 177.334 0.223 RESID 144 (V): CA 67.088 67.088 66.077 1.011 RESID 144 (V): CB 30.089 30.089 31.916 -1.827 RESID 144 (V): H 8.220 8.220 7.445 0.775 RESID 145 (A): N 121.207 121.207 121.940 -0.733 RESID 145 (A): HA 3.834 3.834 3.723 0.111 RESID 145 (A): C 177.999 177.999 178.178 -0.179 RESID 145 (A): CA 54.062 54.062 54.378 -0.316 RESID 145 (A): CB 16.983 16.983 18.145 -1.162 RESID 145 (A): H 7.543 7.543 7.650 -0.107 RESID 146 (F): N 119.256 119.256 119.059 0.197 RESID 146 (F): HA 4.643 4.643 4.153 0.490 RESID 146 (F): C 177.299 177.299 176.388 0.911 RESID 146 (F): CA 59.918 59.918 60.792 -0.874 RESID 146 (F): CB 37.863 37.863 38.944 -1.081 RESID 146 (F): H 7.996 7.996 7.466 0.530 RESID 147 (F): N 119.810 119.810 116.164 3.646 RESID 147 (F): HA 3.816 3.816 3.985 -0.169 RESID 147 (F): C 177.399 177.399 177.464 -0.065 RESID 147 (F): CA 59.119 59.119 58.955 0.164 RESID 147 (F): CB 39.438 39.438 37.499 1.939 RESID 147 (F): H 7.832 7.832 7.115 0.717 RESID 148 (S): N 114.707 114.707 116.095 -1.388 RESID 148 (S): HA 4.057 4.057 3.906 0.151 RESID 148 (S): C 177.357 177.357 176.365 0.992 RESID 148 (S): CA 63.115 63.115 61.217 1.898 RESID 148 (S): CB 61.893 61.893 62.668 -0.775 RESID 148 (S): H 8.416 8.416 7.304 1.112 RESID 149 (F): N 124.318 124.318 120.014 4.304 RESID 149 (F): HA 3.872 3.872 4.406 -0.534 RESID 149 (F): C 176.338 176.338 178.379 -2.041 RESID 149 (F): CA 59.336 59.336 58.771 0.565 RESID 149 (F): CB 37.281 37.281 37.883 -0.602 RESID 149 (F): H 9.065 9.065 7.433 1.632 RESID 150 (G): N 105.894 105.894 107.106 -1.212 RESID 150 (G): C 176.398 176.398 175.823 0.575 RESID 150 (G): CA 47.030 47.030 46.716 0.314 RESID 150 (G): H 7.932 7.932 8.163 -0.231 RESID 151 (G): N 107.425 107.425 107.756 -0.331 RESID 151 (G): C 174.300 174.300 175.650 -1.350 RESID 151 (G): CA 46.950 46.950 45.224 1.726 RESID 151 (G): H 8.799 8.799 7.956 0.843 RESID 152 (A): N 124.398 124.398 124.036 0.362 RESID 152 (A): HA 3.945 3.945 4.323 -0.378 RESID 152 (A): C 177.636 177.636 178.235 -0.599 RESID 152 (A): CA 54.142 54.142 53.678 0.464 RESID 152 (A): CB 17.063 17.063 18.854 -1.791 RESID 152 (A): H 8.219 8.219 8.335 -0.116 RESID 153 (L): N 118.881 118.881 120.711 -1.830 RESID 153 (L): HA 4.049 4.049 4.152 -0.103 RESID 153 (L): C 179.937 179.937 177.893 2.044 RESID 153 (L): CA 55.204 55.204 58.239 -3.035 RESID 153 (L): CB 40.660 40.660 42.277 -1.617 RESID 153 (L): H 8.148 8.148 8.090 0.058 RESID 154 (C): N 118.887 118.887 116.848 2.039 RESID 154 (C): HA 4.106 4.106 4.329 -0.223 RESID 154 (C): CA 63.674 63.674 61.476 2.198 RESID 154 (C): CB 25.237 25.237 25.876 -0.639 RESID 154 (C): H 8.063 8.063 7.804 0.259 RESID 155 (V): N 118.739 118.739 120.926 -2.187 RESID 155 (V): HA 3.797 3.797 3.792 0.005 RESID 155 (V): C 177.137 177.137 178.307 -1.170 RESID 155 (V): CA 66.129 66.129 66.283 -0.154 RESID 155 (V): CB 30.728 30.728 31.077 -0.349 RESID 155 (V): H 8.020 8.020 8.084 -0.064 RESID 156 (E): N 118.953 118.953 120.613 -1.660 RESID 156 (E): HA 3.853 3.853 4.218 -0.365 RESID 156 (E): C 178.036 178.036 178.609 -0.573 RESID 156 (E): CA 58.138 58.138 58.607 -0.469 RESID 156 (E): CB 27.452 27.452 29.465 -2.013 RESID 156 (E): H 8.053 8.053 8.016 0.037 RESID 157 (S): N 113.391 113.391 116.178 -2.787 RESID 157 (S): C 175.299 175.299 177.086 -1.787 RESID 157 (S): CA 62.373 62.373 61.140 1.233 RESID 157 (S): CB 60.854 60.854 63.315 -2.461 RESID 157 (S): H 7.629 7.629 8.245 -0.616 RESID 158 (V): N 120.560 120.560 117.095 3.465 RESID 158 (V): HA 3.704 3.704 3.859 -0.155 RESID 158 (V): C 179.255 179.255 177.730 1.525 RESID 158 (V): CA 65.729 65.729 65.701 0.028 RESID 158 (V): CB 29.609 29.609 30.722 -1.113 RESID 158 (V): H 7.347 7.347 7.820 -0.473 RESID 159 (D): N 122.842 122.842 119.804 3.038 RESID 159 (D): HA 4.130 4.130 4.589 -0.459 RESID 159 (D): C 177.696 177.696 176.888 0.808 RESID 159 (D): CA 56.619 56.619 56.391 0.228 RESID 159 (D): CB 39.918 39.918 40.605 -0.687 RESID 159 (D): H 8.291 8.291 7.913 0.378 RESID 160 (K): N 115.755 115.755 118.037 -2.282 RESID 160 (K): HA 4.184 4.184 4.499 -0.315 RESID 160 (K): C 174.839 174.839 174.979 -0.140 RESID 160 (K): CA 55.101 55.101 55.714 -0.613 RESID 160 (K): CB 30.488 30.488 33.481 -2.993 RESID 160 (K): H 7.548 7.548 7.392 0.156 RESID 161 (E): N 113.992 113.992 116.077 -2.085 RESID 161 (E): HA 3.751 3.751 3.980 -0.229 RESID 161 (E): C 175.781 175.781 175.726 0.055 RESID 161 (E): CA 56.779 56.779 57.562 -0.783 RESID 161 (E): CB 25.054 25.054 27.031 -1.977 RESID 161 (E): H 7.846 7.846 7.960 -0.114 RESID 162 (M): N 118.893 118.893 117.723 1.170 RESID 162 (M): HA 3.941 3.941 4.656 -0.715 RESID 162 (M): C 176.597 176.597 176.412 0.185 RESID 162 (M): CA 52.646 52.646 54.910 -2.264 RESID 162 (M): CB 30.488 30.488 33.550 -3.062 RESID 162 (M): H 8.412 8.412 8.294 0.118 RESID 163 (Q): N 119.335 119.335 120.884 -1.549 RESID 163 (Q): HA 3.797 3.797 4.130 -0.333 RESID 163 (Q): C 177.397 177.397 176.071 1.326 RESID 163 (Q): CA 59.176 59.176 59.147 0.029 RESID 163 (Q): CB 26.093 26.093 27.747 -1.655 RESID 163 (Q): H 8.614 8.614 8.590 0.024 RESID 164 (V): N 116.963 116.963 118.879 -1.916 RESID 164 (V): HA 3.806 3.806 3.875 -0.069 RESID 164 (V): C 175.459 175.459 176.449 -0.990 RESID 164 (V): CA 62.852 62.852 63.912 -1.060 RESID 164 (V): CB 30.089 30.089 30.893 -0.804 RESID 164 (V): H 7.918 7.918 7.908 0.010 RESID 165 (L): N 117.136 117.136 119.097 -1.961 RESID 165 (L): HA 3.825 3.825 4.398 -0.573 RESID 165 (L): C 174.579 174.579 178.219 -3.640 RESID 165 (L): CA 55.683 55.683 55.810 -0.127 RESID 165 (L): CB 39.678 39.678 42.755 -3.077 RESID 165 (L): H 7.734 7.734 7.914 -0.180 RESID 166 (V): N 119.429 119.429 119.522 -0.093 RESID 166 (V): HA 3.724 3.724 3.671 0.053 RESID 166 (V): C 176.817 176.817 178.385 -1.568 RESID 166 (V): CA 66.848 66.848 67.070 -0.222 RESID 166 (V): CB 29.370 29.370 30.960 -1.590 RESID 166 (V): H 7.330 7.330 7.609 -0.279 RESID 167 (S): N 110.701 110.701 114.522 -3.821 RESID 167 (S): C 176.737 176.737 176.567 0.170 RESID 167 (S): CA 60.215 60.215 61.102 -0.887 RESID 167 (S): CB 61.654 61.654 63.150 -1.496 RESID 167 (S): H 8.124 8.124 7.797 0.327 RESID 168 (R): N 122.947 122.947 122.499 0.448 RESID 168 (R): HA 3.686 3.686 4.047 -0.361 RESID 168 (R): C 175.439 175.439 178.850 -3.411 RESID 168 (R): CA 57.898 57.898 59.213 -1.315 RESID 168 (R): CB 28.011 28.011 30.290 -2.279 RESID 168 (R): H 6.597 6.597 7.330 -0.733 RESID 169 (I): N 118.197 118.197 116.699 1.498 RESID 169 (I): HA 4.057 4.057 4.043 0.014 RESID 169 (I): C 177.779 177.779 177.497 0.282 RESID 169 (I): CA 64.131 64.131 64.885 -0.754 RESID 169 (I): CB 36.961 36.961 37.530 -0.569 RESID 169 (I): H 7.931 7.931 8.706 -0.775 RESID 170 (A): N 119.181 119.181 123.009 -3.828 RESID 170 (A): HA 4.076 4.076 4.147 -0.071 RESID 170 (A): C 179.195 179.195 179.153 0.042 RESID 170 (A): CA 53.902 53.902 54.809 -0.907 RESID 170 (A): CB 16.824 16.824 18.387 -1.562 RESID 170 (A): H 7.644 7.644 7.736 -0.092 RESID 171 (A): N 120.392 120.392 121.484 -1.092 RESID 171 (A): HA 3.968 3.968 4.113 -0.145 RESID 171 (A): C 180.833 180.833 179.657 1.176 RESID 171 (A): CA 54.142 54.142 54.608 -0.466 RESID 171 (A): CB 16.504 16.504 18.552 -2.048 RESID 171 (A): H 7.251 7.251 7.660 -0.409 RESID 172 (W): N 121.353 121.353 119.613 1.740 RESID 172 (W): HA 4.466 4.466 4.184 0.282 RESID 172 (W): C 178.136 178.136 178.556 -0.420 RESID 172 (W): CA 57.019 57.019 59.973 -2.954 RESID 172 (W): CB 27.292 27.292 29.375 -2.083 RESID 172 (W): H 8.942 8.942 8.459 0.483 RESID 173 (M): N 117.231 117.231 119.435 -2.204 RESID 173 (M): HA 4.130 4.130 4.246 -0.116 RESID 173 (M): C 176.158 176.158 178.273 -2.115 RESID 173 (M): CA 60.238 60.238 60.066 0.172 RESID 173 (M): CB 28.833 28.833 32.623 -3.790 RESID 173 (M): H 8.850 8.850 8.591 0.259 RESID 174 (A): N 120.883 120.883 120.132 0.751 RESID 174 (A): HA 4.057 4.057 4.094 -0.037 RESID 174 (A): C 178.875 178.875 179.774 -0.899 RESID 174 (A): CA 54.861 54.861 55.247 -0.386 RESID 174 (A): CB 16.687 16.687 18.070 -1.383 RESID 174 (A): H 8.179 8.179 7.911 0.268 RESID 175 (T): N 116.606 116.606 117.095 -0.489 RESID 175 (T): HA 4.057 4.057 3.948 0.109 RESID 175 (T): C 174.782 174.782 176.948 -2.166 RESID 175 (T): CA 66.209 66.209 67.297 -1.088 RESID 175 (T): CB 68.046 68.046 68.971 -0.924 RESID 175 (T): H 8.533 8.533 7.787 0.746 RESID 176 (Y): N 123.299 123.299 121.208 2.091 RESID 176 (Y): HA 4.130 4.130 4.386 -0.256 RESID 176 (Y): C 179.255 179.255 178.104 1.151 RESID 176 (Y): CA 62.373 62.373 60.829 1.544 RESID 176 (Y): CB 37.863 37.863 38.050 -0.187 RESID 176 (Y): H 8.839 8.839 8.552 0.287 RESID 177 (L): N 119.582 119.582 120.751 -1.169 RESID 177 (L): HA 3.723 3.723 3.914 -0.191 RESID 177 (L): C 177.979 177.979 178.574 -0.595 RESID 177 (L): CA 58.457 58.457 58.528 -0.071 RESID 177 (L): CB 41.276 41.276 42.168 -0.892 RESID 177 (L): H 8.762 8.762 8.817 -0.055 RESID 178 (N): N 117.329 117.329 115.319 2.010 RESID 178 (N): HA 4.224 4.224 4.489 -0.265 RESID 178 (N): C 176.021 176.021 177.058 -1.037 RESID 178 (N): CA 55.843 55.843 55.249 0.594 RESID 178 (N): CB 38.103 38.103 38.508 -0.405 RESID 178 (N): H 8.343 8.343 8.017 0.326 RESID 179 (D): N 115.272 115.272 119.764 -4.492 RESID 179 (D): HA 4.689 4.689 4.269 0.420 RESID 179 (D): C 177.557 177.557 176.568 0.989 RESID 179 (D): CA 55.900 55.900 56.526 -0.626 RESID 179 (D): CB 39.279 39.279 40.901 -1.622 RESID 179 (D): H 8.440 8.440 7.721 0.719 RESID 180 (H): N 111.652 111.652 112.805 -1.153 RESID 180 (H): HA 4.319 4.319 4.920 -0.601 RESID 180 (H): C 175.479 175.479 176.373 -0.894 RESID 180 (H): CA 55.421 55.421 56.027 -0.606 RESID 180 (H): CB 29.609 29.609 31.837 -2.228 RESID 180 (H): H 8.095 8.095 7.515 0.580 RESID 181 (L): N 116.951 116.951 122.612 -5.661 RESID 181 (L): HA 4.346 4.346 4.547 -0.201 RESID 181 (L): C 176.160 176.160 178.182 -2.022 RESID 181 (L): CA 55.021 55.021 56.359 -1.338 RESID 181 (L): CB 41.756 41.756 41.435 0.321 RESID 181 (L): H 7.203 7.203 8.231 -1.028 RESID 182 (E): N 121.444 121.444 121.507 -0.063 RESID 182 (E): HA 4.020 4.020 4.183 -0.163 RESID 182 (E): CA 61.014 61.014 61.840 -0.827 RESID 182 (E): CB 25.956 25.956 28.144 -2.188 RESID 182 (E): H 8.584 8.584 8.257 0.327 RESID 184 (W): N 117.788 117.788 119.793 -2.005 RESID 184 (W): C 179.217 179.217 178.985 0.232 RESID 184 (W): CA 65.672 65.672 60.139 5.533 RESID 184 (W): CB 29.073 29.073 29.550 -0.477 RESID 184 (W): H 7.065 7.065 7.500 -0.435 RESID 185 (I): N 121.986 121.986 117.225 4.761 RESID 185 (I): HA 3.909 3.909 3.533 0.376 RESID 185 (I): C 178.655 178.655 177.683 0.972 RESID 185 (I): CA 65.272 65.272 65.289 -0.017 RESID 185 (I): CB 35.945 35.945 37.929 -1.984 RESID 185 (I): H 8.397 8.397 8.390 0.007 RESID 186 (Q): N 116.438 116.438 119.076 -2.638 RESID 186 (Q): HA 3.834 3.834 4.060 -0.226 RESID 186 (Q): C 179.035 179.035 178.172 0.863 RESID 186 (Q): CA 57.818 57.818 58.803 -0.985 RESID 186 (Q): CB 26.813 26.813 28.790 -1.977 RESID 186 (Q): H 8.363 8.363 7.572 0.791 RESID 187 (E): N 118.723 118.723 118.215 0.508 RESID 187 (E): HA 3.914 3.914 4.122 -0.208 RESID 187 (E): C 176.458 176.458 177.286 -0.828 RESID 187 (E): CA 57.019 57.019 57.681 -0.662 RESID 187 (E): CB 28.411 28.411 29.400 -0.989 RESID 187 (E): H 7.507 7.507 8.431 -0.924 RESID 188 (N): N 116.679 116.679 115.533 1.146 RESID 188 (N): HA 4.292 4.292 4.552 -0.260 RESID 188 (N): C 173.620 173.620 176.254 -2.634 RESID 188 (N): CA 52.863 52.863 54.311 -1.448 RESID 188 (N): CB 36.721 36.721 38.533 -1.812 RESID 188 (N): H 7.090 7.090 7.341 -0.251 RESID 189 (G): N 104.897 104.897 104.544 0.353 RESID 189 (G): C 175.658 175.658 173.325 2.333 RESID 189 (G): CA 44.792 44.792 44.635 0.157 RESID 189 (G): H 7.339 7.339 7.449 -0.110 RESID 190 (G): N 108.267 108.267 106.485 1.782 RESID 190 (G): C 173.021 173.021 174.839 -1.818 RESID 190 (G): CA 43.354 43.354 44.523 -1.169 RESID 190 (G): H 8.454 8.454 7.447 1.007 RESID 191 (W): N 118.009 118.009 123.767 -5.758 RESID 191 (W): HA 4.319 4.319 4.356 -0.037 RESID 191 (W): C 178.136 178.136 177.258 0.878 RESID 191 (W): CA 59.416 59.416 60.341 -0.925 RESID 191 (W): CB 28.650 28.650 29.984 -1.334 RESID 191 (W): H 8.684 8.684 9.250 -0.566 RESID 192 (D): N 117.348 117.348 118.054 -0.706 RESID 192 (D): HA 4.243 4.243 4.496 -0.253 RESID 192 (D): C 179.058 179.058 177.977 1.081 RESID 192 (D): CA 56.859 56.859 57.526 -0.667 RESID 192 (D): CB 39.279 39.279 40.471 -1.192 RESID 192 (D): H 8.843 8.843 8.939 -0.096 RESID 193 (T): N 116.159 116.159 116.148 0.011 RESID 193 (T): HA 4.373 4.373 4.253 0.120 RESID 193 (T): C 174.979 174.979 176.229 -1.250 RESID 193 (T): CA 65.649 65.649 65.922 -0.273 RESID 193 (T): CB 67.327 67.327 69.008 -1.681 RESID 193 (T): H 7.442 7.442 8.029 -0.587 RESID 194 (F): N 121.832 121.832 121.919 -0.087 RESID 194 (F): HA 4.280 4.280 4.243 0.037 RESID 194 (F): C 176.418 176.418 176.619 -0.201 RESID 194 (F): CA 61.014 61.014 60.997 0.017 RESID 194 (F): CB 36.881 36.881 39.432 -2.551 RESID 194 (F): H 6.528 6.528 7.816 -1.288 RESID 195 (V): N 117.028 117.028 118.386 -1.358 RESID 195 (V): HA 3.724 3.724 3.864 -0.140 RESID 195 (V): C 178.078 178.078 177.614 0.464 RESID 195 (V): CA 65.752 65.752 65.426 0.326 RESID 195 (V): CB 30.488 30.488 31.828 -1.340 RESID 195 (V): H 7.765 7.765 8.044 -0.279 RESID 196 (E): N 120.188 120.188 118.678 1.510 RESID 196 (E): HA 3.968 3.968 4.200 -0.233 RESID 196 (E): C 177.976 177.976 177.019 0.957 RESID 196 (E): CA 58.320 58.320 57.613 0.707 RESID 196 (E): CB 28.673 28.673 30.332 -1.659 RESID 196 (E): H 7.489 7.489 8.318 -0.829 RESID 197 (L): N 117.167 117.167 117.168 -0.001 RESID 197 (L): HA 3.833 3.833 3.832 0.001 RESID 197 (L): C 178.376 178.376 176.696 1.680 RESID 197 (L): CA 55.900 55.900 55.587 0.313 RESID 197 (L): CB 42.395 42.395 40.245 2.150 RESID 197 (L): H 7.585 7.585 7.445 0.140 RESID 198 (Y): N 115.527 115.527 119.321 -3.794 RESID 198 (Y): HA 4.184 4.184 4.219 -0.035 RESID 198 (Y): C 176.577 176.577 175.715 0.862 RESID 198 (Y): CA 58.377 58.377 60.424 -2.047 RESID 198 (Y): CB 37.521 37.521 38.526 -1.006 RESID 198 (Y): H 8.076 8.076 8.636 -0.560 RESID 199 (G): N 108.390 108.390 103.925 4.465 RESID 199 (G): C 173.640 173.640 175.435 -1.795 RESID 199 (G): CA 44.553 44.553 44.622 -0.069 RESID 199 (G): H 8.051 8.051 7.566 0.485 RESID 200 (N): N 118.395 118.395 120.166 -1.771 RESID 200 (N): HA 4.484 4.484 4.481 0.003 RESID 200 (N): C 175.081 175.081 175.488 -0.407 RESID 200 (N): CA 52.784 52.784 55.883 -3.099 RESID 200 (N): CB 37.441 37.441 38.334 -0.893 RESID 200 (N): H 8.334 8.334 7.760 0.574 RESID 201 (N): N 118.832 118.832 118.028 0.804 RESID 201 (N): HA 4.540 4.540 4.746 -0.206 RESID 201 (N): C 175.239 175.239 174.653 0.586 RESID 201 (N): CA 55.660 55.660 52.364 3.296 RESID 201 (N): CB 37.441 37.441 38.122 -0.681 RESID 201 (N): H 8.368 8.368 7.587 0.781 RESID 202 (A): N 123.342 123.342 122.043 1.299 RESID 202 (A): HA 4.243 4.243 4.349 -0.106 RESID 202 (A): C 178.056 178.056 176.335 1.721 RESID 202 (A): CA 52.384 52.384 52.342 0.042 RESID 202 (A): CB 17.543 17.543 18.624 -1.081 RESID 202 (A): H 8.096 8.096 7.285 0.811 RESID 203 (A): N 121.662 121.662 120.243 1.419 RESID 203 (A): HA 4.076 4.076 4.430 -0.354 RESID 203 (A): C 178.056 178.056 177.120 0.936 RESID 203 (A): CA 52.224 52.224 52.209 0.015 RESID 203 (A): CB 17.303 17.303 19.009 -1.706 RESID 203 (A): H 8.056 8.056 7.825 0.231 RESID 204 (A): N 122.194 122.194 122.963 -0.769 RESID 204 (A): HA 3.968 3.968 3.987 -0.019 RESID 204 (A): C 178.516 178.516 177.011 1.505 RESID 204 (A): CA 52.384 52.384 53.105 -0.721 RESID 204 (A): CB 17.303 17.303 17.262 0.041 RESID 204 (A): H 7.958 7.958 8.674 -0.716 RESID 205 (E): N 118.602 118.602 115.853 2.749 RESID 205 (E): HA 3.995 3.995 3.927 0.068 RESID 205 (E): C 177.137 177.137 175.446 1.691 RESID 205 (E): CA 56.699 56.699 57.837 -1.138 RESID 205 (E): CB 28.411 28.411 28.678 -0.268 RESID 205 (E): H 8.206 8.206 8.762 -0.556 RESID 206 (S): N 115.357 115.357 114.471 0.886 RESID 206 (S): HA 4.184 4.184 4.521 -0.337 RESID 206 (S): C 174.719 174.719 175.889 -1.170 RESID 206 (S): CA 58.377 58.377 59.388 -1.011 RESID 206 (S): CB 62.373 62.373 64.746 -2.373 RESID 206 (S): H 8.052 8.052 7.995 0.057 RESID 207 (R): N 121.838 121.838 120.473 1.365 RESID 207 (R): HA 4.157 4.157 3.960 0.197 RESID 207 (R): C 175.978 175.978 176.214 -0.236 RESID 207 (R): CA 55.740 55.740 58.617 -2.877 RESID 207 (R): CB 28.571 28.571 29.380 -0.809 RESID 207 (R): H 8.007 8.007 7.929 0.078 RESID 208 (K): N 121.204 121.204 119.811 1.393 RESID 208 (K): HA 4.211 4.211 4.365 -0.154 RESID 208 (K): C 177.157 177.157 176.517 0.640 RESID 208 (K): CA 56.220 56.220 56.014 0.206 RESID 208 (K): CB 31.128 31.128 33.114 -1.986 RESID 208 (K): H 8.178 8.178 8.338 -0.160 RESID 209 (G): N 109.526 109.526 109.967 -0.441 RESID 209 (G): C 173.900 173.900 174.152 -0.252 RESID 209 (G): CA 44.553 44.553 47.054 -2.501 RESID 209 (G): H 8.347 8.347 8.151 0.196 RESID 210 (Q): N 119.207 119.207 115.827 3.380 RESID 210 (Q): HA 4.157 4.157 4.345 -0.188 RESID 210 (Q): C 176.877 176.877 176.314 0.563 RESID 210 (Q): CA 55.101 55.101 56.324 -1.223 RESID 210 (Q): CB 28.011 28.011 29.695 -1.684 RESID 210 (Q): H 8.060 8.060 8.192 -0.132 RESID 211 (E): N 121.114 121.114 118.786 2.328 RESID 211 (E): HA 4.187 4.187 4.382 -0.195 RESID 211 (E): C 175.741 175.741 176.475 -0.734 RESID 211 (E): CA 56.300 56.300 56.369 -0.069 RESID 211 (E): CB 28.913 28.913 30.209 -1.296 RESID 211 (E): H 8.519 8.519 8.422 0.097 N HA C CA CB H RESID 4 (M): 0.949 -0.503 1.391 -0.202 -4.343 -0.043 RESID 5 (S): 2.791 0.006 0.333 -1.998 0.539 -0.006 RESID 6 (Q): 6.341 -0.204 0.855 0.396 -0.935 0.179 RESID 7 (S): -1.266 0.313 -0.490 -4.507 -0.771 -0.406 RESID 8 (N): 0.895 -0.034 0.019 -0.955 -1.799 -0.357 RESID 9 (R): -0.146 -0.321 -1.317 0.136 2.043 -0.597 RESID 10 (E): -2.488 -0.331 1.478 0.166 -0.388 0.136 RESID 11 (L): 0.844 0.033 -0.737 -0.248 -1.766 0.207 RESID 12 (V): 0.735 -0.158 -0.880 0.930 0.479 0.005 RESID 13 (V): 0.542 -0.049 0.913 -0.125 -2.409 0.790 RESID 14 (D): -1.343 -0.579 -0.886 0.763 1.785 -0.147 RESID 15 (F): -1.357 0.121 0.398 0.828 -0.550 -0.230 RESID 16 (L): -4.161 -0.247 -3.270 -0.694 -1.471 0.752 RESID 17 (S): -0.710 -0.109 0.118 0.258 -2.273 0.335 RESID 18 (Y): 3.633 0.083 0.039 -1.384 -1.681 -0.531 RESID 19 (K): 0.237 -0.275 0.883 -2.997 -3.773 0.642 RESID 20 (L): -2.703 0.017 0.596 0.583 -1.528 0.166 RESID 21 (S): 3.636 0.073 2.360 -1.112 -1.115 0.172 RESID 22 (Q): 3.828 -0.291 0.124 -0.411 -2.162 0.080 RESID 23 (K): 1.643 -0.116 -1.969 -4.217 -1.663 -0.823 RESID 24 (G): -4.236 ----- -1.498 -2.590 ----- -0.523 RESID 25 (Y): -1.401 0.174 -1.705 -2.114 0.765 0.018 RESID 26 (S): 4.691 -0.087 0.330 -3.418 0.271 0.161 RESID 27 (W): 12.435 -0.730 1.290 0.322 0.135 1.075 RESID 28 (S): -1.064 0.643 2.543 -0.353 0.768 1.451 RESID 29 (Q): 0.241 0.059 2.233 -1.992 -1.212 -0.884 RESID 30 (F): -1.907 0.078 -0.440 -2.321 -2.421 -1.108 RESID 31 (S): 0.516 -0.338 -0.402 0.934 0.235 -0.209 RESID 32 (D): -2.360 0.280 -1.092 -2.865 -0.962 -0.378 RESID 33 (V): -0.178 -0.124 0.850 -1.427 -1.006 0.406 RESID 34 (E): 4.143 -0.165 1.630 -2.067 0.795 0.449 RESID 35 (E): -3.902 -0.309 0.818 -0.686 -1.633 -0.249 RESID 36 (N): -3.132 -0.273 -0.454 -0.720 -0.899 -0.108 RESID 37 (R): 2.438 0.255 -0.195 -1.366 0.717 -0.375 RESID 38 (T): 5.096 0.041 -0.465 -1.444 -0.589 0.322 RESID 39 (E): 1.962 -0.002 0.329 -1.029 0.367 -0.256 RESID 40 (A): 0.877 -0.533 ----- 0.239 -2.204 -0.044 RESID 42 (E): 4.358 -0.522 1.173 0.993 -3.909 0.769 RESID 43 (G): 0.984 ----- 0.159 -1.197 ----- 0.026 RESID 44 (T): 1.814 -0.144 0.475 -0.968 -0.654 0.145 RESID 45 (E): 1.174 0.024 1.025 -0.695 -0.067 -0.019 RESID 46 (S): 1.285 -0.244 0.776 -0.912 -1.217 -0.117 RESID 47 (E): 2.156 ----- 1.639 0.358 -2.333 -0.034 RESID 48 (M): 2.299 -0.481 0.685 -0.982 -4.569 0.235 RESID 49 (E): 0.733 -0.496 -0.007 0.465 -0.995 0.033 RESID 50 (T): 0.892 0.142 ----- -2.103 -0.942 0.160 RESID 52 (S): 3.916 -0.278 0.952 -1.427 -0.989 0.440 RESID 53 (A): 2.769 -0.410 0.348 0.068 -2.209 0.048 RESID 54 (I): 0.768 0.276 1.154 -0.582 1.631 -0.313 RESID 55 (N): 3.985 -0.109 -1.384 0.133 -0.425 0.351 RESID 56 (G): -0.117 ----- -1.220 -1.312 ----- -0.336 RESID 57 (N): 0.176 0.006 ----- -2.046 -2.672 -0.118 RESID 59 (S): -4.211 -0.612 0.205 0.371 -0.207 -0.260 RESID 60 (W): -3.435 -0.528 0.938 -1.009 -1.497 -0.555 RESID 61 (H): 10.770 -0.385 1.698 -0.573 0.305 -0.155 RESID 62 (L): 1.293 0.165 0.489 -1.024 -1.067 0.390 RESID 63 (A): 3.388 0.167 3.537 -1.514 -0.180 0.443 RESID 64 (D): -3.738 -0.461 0.321 -0.609 -1.611 0.108 RESID 65 (S): -0.206 -0.082 ----- -1.719 -0.659 0.090 RESID 67 (A): 0.209 -0.152 1.110 -0.427 -2.460 0.012 RESID 68 (V): -0.925 -0.597 ----- -0.808 -0.585 -0.009 RESID 69 (N): -1.596 -0.320 -0.609 -1.191 -0.584 -0.053 RESID 70 (G): 2.110 ----- 3.173 0.282 ----- 0.283 RESID 71 (A): -3.678 -0.236 -2.650 -0.791 -2.301 -0.440 RESID 72 (T): 2.909 -0.342 1.436 -0.040 -1.607 0.030 RESID 73 (G): 0.401 ----- 4.622 -0.769 ----- -0.440 RESID 74 (H): -3.696 -0.775 3.955 2.684 -4.118 -0.570 RESID 75 (S): -2.779 -0.564 -0.434 2.300 -1.708 -0.188 RESID 76 (S): 0.320 0.154 2.283 1.810 -1.510 0.222 RESID 77 (S): 0.940 -0.046 0.403 -0.985 -1.786 0.474 RESID 78 (L): -2.491 -0.514 1.229 0.222 -3.209 -0.079 RESID 79 (D): 0.201 -0.381 0.443 -1.038 -1.484 -0.549 RESID 80 (A): 3.993 -0.072 -1.823 0.122 -3.008 -0.234 RESID 81 (R): -2.212 -0.665 1.728 5.110 -0.189 -0.328 RESID 82 (E): 2.525 -0.024 1.455 -1.494 0.634 -0.302 RESID 83 (V): 5.604 -0.447 2.004 1.403 -4.858 0.988 RESID 84 (I): 8.414 -0.747 ----- 0.390 -1.402 0.348 RESID 86 (M): 6.255 0.125 -0.113 -0.250 -2.951 -0.282 RESID 87 (A): 6.611 0.158 ----- -2.956 0.296 -0.041 RESID 88 (A): 0.333 -0.071 2.728 -1.005 -2.486 0.009 RESID 89 (V): 0.602 0.304 0.821 -2.986 -0.608 0.385 RESID 90 (K): 5.011 -0.141 -0.829 0.044 -2.741 0.432 RESID 91 (Q): -3.275 -0.200 -3.134 -0.056 -2.946 0.384 RESID 92 (A): -4.410 -0.223 0.593 -1.137 -1.649 -0.737 RESID 93 (L): 0.655 -0.054 0.794 0.138 -1.378 0.486 RESID 94 (R): -0.950 0.109 0.185 -0.048 -1.643 -0.151 RESID 95 (E): -3.027 -0.238 1.327 -0.598 -1.315 -0.246 RESID 96 (A): 2.342 -0.320 2.054 -0.354 -0.980 0.887 RESID 97 (G): 2.630 ----- -0.625 -0.416 ----- 0.651 RESID 98 (D): -0.153 -0.220 0.610 -0.126 -2.527 -0.187 RESID 99 (E): 1.869 0.136 -0.170 -3.674 -0.952 0.421 RESID 100 (F): 4.116 -0.672 1.492 -2.352 -7.434 0.818 RESID 101 (E): -3.406 -0.317 -1.725 -1.807 -1.417 -0.671 RESID 102 (L): -3.219 -0.329 ----- -0.150 -2.284 -0.579 RESID 103 (R): -4.476 0.200 -0.057 -0.744 0.871 -0.628 RESID 104 (Y): 2.106 ----- 0.866 -1.861 -3.727 0.297 RESID 105 (R): -4.186 -0.519 -0.679 1.051 -1.107 -1.033 RESID 106 (R): -6.105 -0.295 1.213 -3.280 -2.321 0.159 RESID 107 (A): 3.129 -0.083 -0.157 1.211 -0.766 -0.205 RESID 108 (F): 6.329 -0.647 1.309 -0.583 -1.244 0.411 RESID 109 (S): -4.512 -0.652 1.352 -1.488 ----- -0.466 RESID 110 (D): -0.241 0.203 0.466 -0.880 -2.462 -0.207 RESID 111 (L): 2.207 -0.063 -0.909 0.039 -0.956 0.323 RESID 112 (T): -5.705 0.390 0.941 -2.413 -0.622 1.204 RESID 113 (S): 0.869 -0.185 -0.614 -0.443 -0.857 -0.169 RESID 114 (Q): -2.137 -0.180 -1.204 -1.487 -0.795 0.188 RESID 115 (L): 2.044 -0.436 -1.413 -0.288 -0.447 -0.452 RESID 116 (H): 4.163 -0.028 -0.495 -2.160 -1.536 0.452 RESID 117 (I): 2.685 -0.048 1.302 -1.686 1.477 0.361 RESID 118 (T): -0.503 -0.810 ----- -0.618 -7.732 0.006 RESID 120 (G): 1.161 ----- 5.380 -0.179 ----- 0.377 RESID 121 (T): 3.695 -0.529 3.300 -2.067 -4.685 -0.427 RESID 122 (A): -3.494 -0.091 0.256 0.457 0.993 -0.118 RESID 123 (Y): -5.100 0.578 -1.099 -2.535 -2.464 0.490 RESID 124 (Q): -3.249 -0.024 0.324 -0.336 -1.442 -0.298 RESID 125 (S): -1.246 0.087 3.339 0.259 -1.533 -0.025 RESID 126 (F): -6.530 0.295 -3.016 1.808 -0.398 -0.721 RESID 127 (E): 1.188 0.128 -1.473 -0.562 -0.391 0.136 RESID 128 (Q): -4.318 -0.295 -0.258 -0.717 -1.429 -0.002 RESID 129 (V): 1.956 -0.238 -0.322 -0.541 -0.098 -0.713 RESID 130 (V): -1.812 0.034 -0.629 -6.406 -0.993 0.519 RESID 131 (N): -1.592 -0.242 0.804 -1.610 -1.849 -0.217 RESID 132 (E): -2.115 -0.273 0.755 -1.271 -2.395 -1.506 RESID 133 (L): 0.734 -0.133 0.881 -0.583 -2.255 -0.095 RESID 134 (F): -3.240 0.073 -0.639 -3.119 -2.164 -0.993 RESID 135 (R): 3.254 -0.177 -0.916 0.417 -2.127 -0.679 RESID 136 (D): -1.965 0.229 -0.157 -2.401 -1.938 0.339 RESID 137 (G): 3.627 ----- -0.395 -1.193 ----- 0.425 RESID 138 (V): -0.436 0.180 0.382 1.882 0.268 0.482 RESID 139 (N): -7.045 -0.532 -1.230 -1.956 -1.345 -1.320 RESID 140 (W): -1.630 -0.034 -0.521 -0.691 0.642 -0.253 RESID 141 (G): 0.166 ----- 1.110 0.235 ----- -0.055 RESID 142 (R): -0.433 -0.119 -1.103 -0.192 -0.145 0.674 RESID 143 (I): 0.102 0.153 0.638 1.779 -2.667 -0.698 RESID 144 (V): 1.723 0.392 0.223 1.011 -1.827 0.775 RESID 145 (A): -0.733 0.111 -0.179 -0.316 -1.162 -0.107 RESID 146 (F): 0.197 0.490 0.911 -0.874 -1.081 0.530 RESID 147 (F): 3.646 -0.169 -0.065 0.164 1.939 0.717 RESID 148 (S): -1.388 0.151 0.992 1.898 -0.775 1.112 RESID 149 (F): 4.304 -0.534 -2.041 0.565 -0.602 1.632 RESID 150 (G): -1.212 ----- 0.575 0.314 ----- -0.231 RESID 151 (G): -0.331 ----- -1.350 1.726 ----- 0.843 RESID 152 (A): 0.362 -0.378 -0.599 0.464 -1.791 -0.116 RESID 153 (L): -1.830 -0.103 2.044 -3.035 -1.617 0.058 RESID 154 (C): 2.039 -0.223 ----- 2.198 -0.639 0.259 RESID 155 (V): -2.187 0.005 -1.170 -0.154 -0.349 -0.064 RESID 156 (E): -1.660 -0.365 -0.573 -0.469 -2.013 0.037 RESID 157 (S): -2.787 ----- -1.787 1.233 -2.461 -0.616 RESID 158 (V): 3.465 -0.155 1.525 0.028 -1.113 -0.473 RESID 159 (D): 3.038 -0.459 0.808 0.228 -0.687 0.378 RESID 160 (K): -2.282 -0.315 -0.140 -0.613 -2.993 0.156 RESID 161 (E): -2.085 -0.229 0.055 -0.783 -1.977 -0.114 RESID 162 (M): 1.170 -0.715 0.185 -2.264 -3.062 0.118 RESID 163 (Q): -1.549 -0.333 1.326 0.029 -1.655 0.024 RESID 164 (V): -1.916 -0.069 -0.990 -1.060 -0.804 0.010 RESID 165 (L): -1.961 -0.573 -3.640 -0.127 -3.077 -0.180 RESID 166 (V): -0.093 0.053 -1.568 -0.222 -1.590 -0.279 RESID 167 (S): -3.821 ----- 0.170 -0.887 -1.496 0.327 RESID 168 (R): 0.448 -0.361 -3.411 -1.315 -2.279 -0.733 RESID 169 (I): 1.498 0.014 0.282 -0.754 -0.569 -0.775 RESID 170 (A): -3.828 -0.071 0.042 -0.907 -1.562 -0.092 RESID 171 (A): -1.092 -0.145 1.176 -0.466 -2.048 -0.409 RESID 172 (W): 1.740 0.282 -0.420 -2.954 -2.083 0.483 RESID 173 (M): -2.204 -0.116 -2.115 0.172 -3.790 0.259 RESID 174 (A): 0.751 -0.037 -0.899 -0.386 -1.383 0.268 RESID 175 (T): -0.489 0.109 -2.166 -1.088 -0.924 0.746 RESID 176 (Y): 2.091 -0.256 1.151 1.544 -0.187 0.287 RESID 177 (L): -1.169 -0.191 -0.595 -0.071 -0.892 -0.055 RESID 178 (N): 2.010 -0.265 -1.037 0.594 -0.405 0.326 RESID 179 (D): -4.492 0.420 0.989 -0.626 -1.622 0.719 RESID 180 (H): -1.153 -0.601 -0.894 -0.606 -2.228 0.580 RESID 181 (L): -5.661 -0.201 -2.022 -1.338 0.321 -1.028 RESID 182 (E): -0.063 -0.163 ----- -0.827 -2.188 0.327 RESID 184 (W): -2.005 ----- 0.232 5.533 -0.477 -0.435 RESID 185 (I): 4.761 0.376 0.972 -0.017 -1.984 0.007 RESID 186 (Q): -2.638 -0.226 0.863 -0.985 -1.977 0.791 RESID 187 (E): 0.508 -0.208 -0.828 -0.662 -0.989 -0.924 RESID 188 (N): 1.146 -0.260 -2.634 -1.448 -1.812 -0.251 RESID 189 (G): 0.353 ----- 2.333 0.157 ----- -0.110 RESID 190 (G): 1.782 ----- -1.818 -1.169 ----- 1.007 RESID 191 (W): -5.758 -0.037 0.878 -0.925 -1.334 -0.566 RESID 192 (D): -0.706 -0.253 1.081 -0.667 -1.192 -0.096 RESID 193 (T): 0.011 0.120 -1.250 -0.273 -1.681 -0.587 RESID 194 (F): -0.087 0.037 -0.201 0.017 -2.551 -1.288 RESID 195 (V): -1.358 -0.140 0.464 0.326 -1.340 -0.279 RESID 196 (E): 1.510 -0.233 0.957 0.707 -1.659 -0.829 RESID 197 (L): -0.001 0.001 1.680 0.313 2.150 0.140 RESID 198 (Y): -3.794 -0.035 0.862 -2.047 -1.006 -0.560 RESID 199 (G): 4.465 ----- -1.795 -0.069 ----- 0.485 RESID 200 (N): -1.771 0.003 -0.407 -3.099 -0.893 0.574 RESID 201 (N): 0.804 -0.206 0.586 3.296 -0.681 0.781 RESID 202 (A): 1.299 -0.106 1.721 0.042 -1.081 0.811 RESID 203 (A): 1.419 -0.354 0.936 0.015 -1.706 0.231 RESID 204 (A): -0.769 -0.019 1.505 -0.721 0.041 -0.716 RESID 205 (E): 2.749 0.068 1.691 -1.138 -0.268 -0.556 RESID 206 (S): 0.886 -0.337 -1.170 -1.011 -2.373 0.057 RESID 207 (R): 1.365 0.197 -0.236 -2.877 -0.809 0.078 RESID 208 (K): 1.393 -0.154 0.640 0.206 -1.986 -0.160 RESID 209 (G): -0.441 ----- -0.252 -2.501 ----- 0.196 RESID 210 (Q): 3.380 -0.188 0.563 -1.223 -1.684 -0.132 RESID 211 (E): 2.328 -0.195 -0.734 -0.069 -1.296 0.097 DATA CS_STAT_INFO N RMS: 3.055 ppm Count: 202 Average Difference: -0.180 +/- 3.057 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 211 Average Difference: 0.117 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.438 ppm Count: 190 Average Difference: -0.199 +/- 1.428 ppm DATA CS_STAT_INFO CA RMS: 1.565 ppm Count: 202 Average Difference: 0.592 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 2.035 ppm Count: 186 Average Difference: 1.301 +/- 1.569 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 202 Average Difference: 0.001 +/- 0.522 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 118.651 -1.362 RESID 2 (H): CA 56.562 56.562 56.995 -0.433 RESID 2 (H): CB 38.023 38.023 30.179 7.844 RESID 2 (H): H 7.364 7.364 8.059 -0.695 RESID 4 (M): N 119.272 119.272 113.396 5.876 RESID 4 (M): HA 4.120 4.120 4.567 -0.447 RESID 4 (M): C 176.438 176.438 175.335 1.103 RESID 4 (M): CA 55.341 55.341 56.756 -1.415 RESID 4 (M): CB 29.313 29.313 33.915 -4.602 RESID 4 (M): H 8.114 8.114 8.137 -0.023 RESID 5 (S): N 116.171 116.171 114.283 1.888 RESID 5 (S): HA 4.169 4.169 4.712 -0.543 RESID 5 (S): C 174.320 174.320 175.431 -1.111 RESID 5 (S): CA 57.898 57.898 59.999 -2.101 RESID 5 (S): CB 62.533 62.533 64.483 -1.950 RESID 5 (S): H 8.224 8.224 8.552 -0.328 RESID 6 (Q): N 122.317 122.317 120.099 2.218 RESID 6 (Q): HA 4.224 4.224 4.252 -0.028 RESID 6 (Q): C 176.418 176.418 177.029 -0.611 RESID 6 (Q): CA 55.900 55.900 56.917 -1.017 RESID 6 (Q): CB 28.810 28.810 28.524 0.286 RESID 6 (Q): H 8.333 8.333 8.425 -0.092 RESID 7 (S): N 116.584 116.584 115.475 1.109 RESID 7 (S): HA 4.292 4.292 4.165 0.127 RESID 7 (S): C 175.441 175.441 175.929 -0.488 RESID 7 (S): CA 57.681 57.681 60.809 -3.128 RESID 7 (S): CB 61.916 61.916 63.380 -1.464 RESID 7 (S): H 8.221 8.221 8.540 -0.319 RESID 8 (N): N 119.382 119.382 120.916 -1.534 RESID 8 (N): HA 4.508 4.508 4.894 -0.386 RESID 8 (N): C 177.259 177.259 177.392 -0.133 RESID 8 (N): CA 55.284 55.284 57.381 -2.097 RESID 8 (N): CB 36.664 36.664 38.558 -1.894 RESID 8 (N): H 8.388 8.388 8.655 -0.267 RESID 9 (R): N 119.216 119.216 119.420 -0.204 RESID 9 (R): HA 3.865 3.865 4.050 -0.185 RESID 9 (R): C 176.817 176.817 178.253 -1.436 RESID 9 (R): CA 58.879 58.879 59.204 -0.325 RESID 9 (R): CB 31.310 31.310 29.221 2.089 RESID 9 (R): H 7.814 7.814 8.467 -0.653 RESID 10 (E): N 117.009 117.009 120.352 -3.343 RESID 10 (E): HA 3.833 3.833 4.081 -0.248 RESID 10 (E): C 179.475 179.475 178.599 0.876 RESID 10 (E): CA 58.800 58.800 58.911 -0.111 RESID 10 (E): CB 28.993 28.993 29.564 -0.571 RESID 10 (E): H 7.959 7.959 7.647 0.312 RESID 11 (L): N 119.956 119.956 121.420 -1.464 RESID 11 (L): HA 4.132 4.132 3.937 0.195 RESID 11 (L): C 178.096 178.096 178.698 -0.602 RESID 11 (L): CA 57.201 57.201 58.230 -1.029 RESID 11 (L): CB 39.918 39.918 41.966 -2.048 RESID 11 (L): H 7.806 7.806 8.266 -0.460 RESID 12 (V): N 117.702 117.702 118.510 -0.808 RESID 12 (V): HA 3.667 3.667 3.281 0.386 RESID 12 (V): C 176.997 176.997 177.700 -0.703 RESID 12 (V): CA 67.088 67.088 65.955 1.133 RESID 12 (V): CB 30.968 30.968 31.402 -0.434 RESID 12 (V): H 7.690 7.690 7.794 -0.104 RESID 13 (V): N 116.390 116.390 120.460 -4.070 RESID 13 (V): HA 3.779 3.779 3.535 0.244 RESID 13 (V): C 178.416 178.416 177.373 1.043 RESID 13 (V): CA 65.912 65.912 66.940 -1.028 RESID 13 (V): CB 28.593 28.593 31.753 -3.160 RESID 13 (V): H 8.238 8.238 7.783 0.455 RESID 14 (D): N 120.318 120.318 121.012 -0.694 RESID 14 (D): HA 3.872 3.872 4.485 -0.613 RESID 14 (D): C 177.040 177.040 178.240 -1.200 RESID 14 (D): CA 57.978 57.978 57.458 0.520 RESID 14 (D): CB 42.258 42.258 40.845 1.413 RESID 14 (D): H 7.954 7.954 8.585 -0.631 RESID 15 (F): N 119.817 119.817 118.998 0.819 RESID 15 (F): HA 4.150 4.150 4.281 -0.131 RESID 15 (F): C 177.876 177.876 177.717 0.159 RESID 15 (F): CA 62.475 62.475 61.794 0.681 RESID 15 (F): CB 38.582 38.582 38.813 -0.231 RESID 15 (F): H 8.293 8.293 8.103 0.190 RESID 16 (L): N 116.294 116.294 120.979 -4.685 RESID 16 (L): HA 3.816 3.816 3.994 -0.178 RESID 16 (L): C 175.618 175.618 179.031 -3.413 RESID 16 (L): CA 57.578 57.578 58.342 -0.764 RESID 16 (L): CB 40.340 40.340 41.879 -1.539 RESID 16 (L): H 8.736 8.736 7.675 1.061 RESID 17 (S): N 113.580 113.580 114.925 -1.345 RESID 17 (S): HA 3.771 3.771 4.238 -0.467 RESID 17 (S): C 176.980 176.980 177.015 -0.035 RESID 17 (S): CA 61.654 61.654 61.745 -0.090 RESID 17 (S): CB 60.854 60.854 63.305 -2.451 RESID 17 (S): H 8.352 8.352 7.865 0.487 RESID 18 (Y): N 124.508 124.508 123.543 0.965 RESID 18 (Y): HA 4.184 4.184 4.316 -0.132 RESID 18 (Y): C 177.996 177.996 177.506 0.490 RESID 18 (Y): CA 59.279 59.279 60.882 -1.603 RESID 18 (Y): CB 36.345 36.345 38.374 -2.029 RESID 18 (Y): H 8.192 8.192 8.989 -0.797 RESID 19 (K): N 119.766 119.766 117.921 1.845 RESID 19 (K): HA 3.742 3.742 3.826 -0.084 RESID 19 (K): C 179.974 179.974 178.934 1.040 RESID 19 (K): CA 56.083 56.083 58.565 -2.482 RESID 19 (K): CB 28.650 28.650 32.373 -3.723 RESID 19 (K): H 8.224 8.224 7.803 0.421 RESID 20 (L): N 118.032 118.032 120.156 -2.124 RESID 20 (L): HA 3.968 3.968 4.183 -0.215 RESID 20 (L): C 179.654 179.654 179.358 0.296 RESID 20 (L): CA 57.978 57.978 57.351 0.627 RESID 20 (L): CB 39.438 39.438 41.539 -2.101 RESID 20 (L): H 8.538 8.538 8.501 0.037 RESID 21 (S): N 117.253 117.253 115.899 1.354 RESID 21 (S): HA 4.292 4.292 4.231 0.061 RESID 21 (S): C 178.356 178.356 177.024 1.332 RESID 21 (S): CA 60.375 60.375 61.987 -1.613 RESID 21 (S): CB 61.836 61.836 62.582 -0.746 RESID 21 (S): H 8.265 8.265 8.678 -0.413 RESID 22 (Q): N 122.555 122.555 121.363 1.192 RESID 22 (Q): HA 3.806 3.806 3.996 -0.190 RESID 22 (Q): C 176.997 176.997 176.750 0.247 RESID 22 (Q): CA 57.578 57.578 58.190 -0.612 RESID 22 (Q): CB 27.132 27.132 28.468 -1.336 RESID 22 (Q): H 7.614 7.614 7.769 -0.155 RESID 23 (K): N 116.070 116.070 115.455 0.615 RESID 23 (K): HA 4.238 4.238 4.207 0.031 RESID 23 (K): C 175.419 175.419 176.548 -1.129 RESID 23 (K): CA 52.943 52.943 55.651 -2.708 RESID 23 (K): CB 31.048 31.048 33.267 -2.219 RESID 23 (K): H 7.149 7.149 7.688 -0.539 RESID 24 (G): N 105.373 105.373 106.429 -1.056 RESID 24 (G): C 173.680 173.680 175.006 -1.326 RESID 24 (G): CA 44.313 44.313 44.736 -0.423 RESID 24 (G): H 7.510 7.510 7.687 -0.177 RESID 25 (Y): N 119.630 119.630 117.673 1.957 RESID 25 (Y): HA 4.447 4.447 4.093 0.354 RESID 25 (Y): C 174.779 174.779 173.951 0.828 RESID 25 (Y): CA 57.761 57.761 59.656 -1.895 RESID 25 (Y): CB 39.301 39.301 37.956 1.345 RESID 25 (Y): H 7.811 7.811 8.583 -0.772 RESID 26 (S): N 115.692 115.692 112.183 3.509 RESID 26 (S): HA 4.184 4.184 4.814 -0.630 RESID 26 (S): C 173.860 173.860 174.222 -0.362 RESID 26 (S): CA 56.083 56.083 57.823 -1.740 RESID 26 (S): CB 63.275 63.275 63.935 -0.660 RESID 26 (S): H 8.465 8.465 8.268 0.197 RESID 27 (W): N 126.635 126.635 120.051 6.584 RESID 27 (W): HA 4.211 4.211 4.524 -0.313 RESID 27 (W): C 176.278 176.278 176.258 0.020 RESID 27 (W): CA 58.400 58.400 58.179 0.221 RESID 27 (W): CB 29.210 29.210 26.883 2.327 RESID 27 (W): H 8.784 8.784 8.767 0.017 RESID 28 (S): N 113.615 113.615 113.464 0.151 RESID 28 (S): HA 4.238 4.238 4.297 -0.059 RESID 28 (S): C 177.719 177.719 175.832 1.887 RESID 28 (S): CA 58.640 58.640 60.835 -2.195 RESID 28 (S): CB 61.996 61.996 63.413 -1.417 RESID 28 (S): H 8.060 8.060 8.240 -0.180 RESID 29 (Q): N 119.782 119.782 121.606 -1.824 RESID 29 (Q): HA 4.147 4.147 4.150 -0.003 RESID 29 (Q): C 179.435 179.435 178.024 1.411 RESID 29 (Q): CA 56.379 56.379 58.860 -2.481 RESID 29 (Q): CB 27.235 27.235 28.704 -1.470 RESID 29 (Q): H 7.335 7.335 7.845 -0.510 RESID 30 (F): N 114.022 114.022 118.821 -4.799 RESID 30 (F): HA 4.633 4.633 4.174 0.459 RESID 30 (F): C 175.141 175.141 176.565 -1.424 RESID 30 (F): CA 56.163 56.163 59.800 -3.638 RESID 30 (F): CB 37.840 37.840 38.881 -1.041 RESID 30 (F): H 6.758 6.758 7.926 -1.168 RESID 31 (S): N 114.591 114.591 114.531 0.060 RESID 31 (S): HA 4.238 4.238 4.130 0.108 RESID 31 (S): C 173.660 173.660 175.235 -1.575 RESID 31 (S): CA 57.841 57.841 61.035 -3.194 RESID 31 (S): CB 63.275 63.275 63.456 -0.181 RESID 31 (S): H 7.464 7.464 7.605 -0.141 RESID 32 (D): N 122.131 122.131 117.089 5.042 RESID 32 (D): HA 4.466 4.466 4.667 -0.201 RESID 32 (D): C 175.938 175.938 175.893 0.045 RESID 32 (D): CA 53.446 53.446 54.419 -0.973 RESID 32 (D): CB 39.701 39.701 43.542 -3.841 RESID 32 (D): H 8.223 8.223 7.876 0.347 RESID 33 (V): N 118.757 118.757 118.197 0.560 RESID 33 (V): HA 3.860 3.860 3.750 0.110 RESID 33 (V): C 176.001 176.001 175.532 0.469 RESID 33 (V): CA 61.574 61.574 63.603 -2.029 RESID 33 (V): CB 31.310 31.310 29.246 2.064 RESID 33 (V): H 7.819 7.819 7.925 -0.106 RESID 34 (E): N 123.761 123.761 119.459 4.302 RESID 34 (E): HA 3.919 3.919 4.447 -0.528 RESID 34 (E): C 176.340 176.340 175.740 0.600 RESID 34 (E): CA 55.523 55.523 56.889 -1.366 RESID 34 (E): CB 28.993 28.993 29.887 -0.895 RESID 34 (E): H 8.310 8.310 8.342 -0.032 RESID 35 (E): N 121.432 121.432 118.944 2.488 RESID 35 (E): HA 4.224 4.224 4.544 -0.320 RESID 35 (E): C 175.838 175.838 177.062 -1.224 RESID 35 (E): CA 56.163 56.163 56.695 -0.532 RESID 35 (E): CB 28.913 28.913 31.349 -2.437 RESID 35 (E): H 8.026 8.026 8.832 -0.806 RESID 36 (N): N 119.135 119.135 119.105 0.030 RESID 36 (N): HA 4.481 4.481 4.855 -0.374 RESID 36 (N): C 174.719 174.719 173.183 1.536 RESID 36 (N): CA 52.704 52.704 53.702 -0.998 RESID 36 (N): CB 37.680 37.680 40.024 -2.344 RESID 36 (N): H 8.364 8.364 8.032 0.332 RESID 37 (R): N 121.686 121.686 121.930 -0.244 RESID 37 (R): HA 4.410 4.410 4.387 0.023 RESID 37 (R): C 176.158 176.158 176.633 -0.475 RESID 37 (R): CA 55.261 55.261 56.782 -1.521 RESID 37 (R): CB 29.290 29.290 30.354 -1.064 RESID 37 (R): H 8.192 8.192 8.178 0.014 RESID 38 (T): N 115.736 115.736 112.687 3.049 RESID 38 (T): HA 4.206 4.206 4.321 -0.115 RESID 38 (T): C 174.120 174.120 174.427 -0.307 RESID 38 (T): CA 61.254 61.254 61.062 0.192 RESID 38 (T): CB 68.686 68.686 69.946 -1.260 RESID 38 (T): H 8.167 8.167 8.259 -0.092 RESID 39 (E): N 123.072 123.072 120.307 2.765 RESID 39 (E): HA 4.103 4.103 4.054 0.049 RESID 39 (E): C 175.359 175.359 175.085 0.274 RESID 39 (E): CA 55.341 55.341 57.008 -1.667 RESID 39 (E): CB 29.050 29.050 30.341 -1.291 RESID 39 (E): H 8.292 8.292 8.078 0.214 RESID 40 (A): N 126.162 126.162 123.688 2.474 RESID 40 (A): HA 4.169 4.169 5.021 -0.852 RESID 40 (A): CA 49.587 49.587 51.564 -1.977 RESID 40 (A): CB 16.824 16.824 19.798 -2.974 RESID 40 (A): H 8.253 8.253 8.566 -0.313 RESID 42 (E): N 121.009 121.009 119.434 1.575 RESID 42 (E): HA 4.049 4.049 4.577 -0.528 RESID 42 (E): C 176.857 176.857 178.184 -1.327 RESID 42 (E): CA 56.322 56.322 55.874 0.448 RESID 42 (E): CB 29.233 29.233 31.322 -2.089 RESID 42 (E): H 8.447 8.447 8.513 -0.066 RESID 43 (G): N 110.039 110.039 109.216 0.823 RESID 43 (G): C 174.180 174.180 174.730 -0.550 RESID 43 (G): CA 44.496 44.496 45.106 -0.610 RESID 43 (G): H 8.406 8.406 8.688 -0.282 RESID 44 (T): N 113.014 113.014 114.944 -1.930 RESID 44 (T): HA 4.130 4.130 3.914 0.216 RESID 44 (T): C 174.599 174.599 173.801 0.798 RESID 44 (T): CA 61.174 61.174 61.754 -0.580 RESID 44 (T): CB 68.766 68.766 68.890 -0.124 RESID 44 (T): H 7.952 7.952 8.201 -0.249 RESID 45 (E): N 122.904 122.904 125.992 -3.088 RESID 45 (E): HA 4.157 4.157 4.240 -0.083 RESID 45 (E): C 177.119 177.119 176.379 0.740 RESID 45 (E): CA 56.140 56.140 56.096 0.044 RESID 45 (E): CB 28.571 28.571 28.432 0.139 RESID 45 (E): H 8.524 8.524 8.821 -0.297 RESID 46 (S): N 115.236 115.236 115.769 -0.533 RESID 46 (S): HA 4.120 4.120 4.494 -0.374 RESID 46 (S): C 176.320 176.320 175.101 1.219 RESID 46 (S): CA 58.240 58.240 58.228 0.012 RESID 46 (S): CB 62.236 62.236 63.099 -0.863 RESID 46 (S): H 8.053 8.053 8.096 -0.043 RESID 47 (E): N 122.899 122.899 120.502 2.397 RESID 47 (E): C 177.319 177.319 176.636 0.683 RESID 47 (E): CA 56.882 56.882 57.562 -0.680 RESID 47 (E): CB 27.155 27.155 29.281 -2.126 RESID 47 (E): H 8.455 8.455 8.401 0.054 RESID 48 (M): N 119.852 119.852 115.746 4.106 RESID 48 (M): HA 4.076 4.076 4.149 -0.073 RESID 48 (M): C 176.280 176.280 175.770 0.510 RESID 48 (M): CA 55.204 55.204 55.981 -0.777 RESID 48 (M): CB 28.993 28.993 31.318 -2.325 RESID 48 (M): H 8.112 8.112 8.264 -0.152 RESID 49 (E): N 121.542 121.542 118.408 3.134 RESID 49 (E): HA 4.049 4.049 4.636 -0.587 RESID 49 (E): C 175.978 175.978 176.366 -0.388 RESID 49 (E): CA 55.843 55.843 55.052 0.791 RESID 49 (E): CB 28.970 28.970 29.959 -0.989 RESID 49 (E): H 8.318 8.318 8.216 0.102 RESID 50 (T): N 117.711 117.711 116.215 1.496 RESID 50 (T): HA 4.400 4.400 4.223 0.177 RESID 50 (T): CA 58.959 58.959 62.069 -3.111 RESID 50 (T): CB 68.606 68.606 69.958 -1.352 RESID 50 (T): H 8.161 8.161 7.681 0.480 RESID 52 (S): N 115.578 115.578 112.181 3.397 RESID 52 (S): HA 4.206 4.206 4.393 -0.187 RESID 52 (S): C 174.200 174.200 173.878 0.322 RESID 52 (S): CA 57.818 57.818 58.947 -1.129 RESID 52 (S): CB 62.613 62.613 63.021 -0.408 RESID 52 (S): H 8.273 8.273 7.992 0.281 RESID 53 (A): N 125.481 125.481 122.676 2.805 RESID 53 (A): HA 4.130 4.130 4.650 -0.520 RESID 53 (A): C 177.676 177.676 177.668 0.008 RESID 53 (A): CA 51.665 51.665 52.084 -0.419 RESID 53 (A): CB 17.783 17.783 20.759 -2.975 RESID 53 (A): H 8.198 8.198 8.278 -0.080 RESID 54 (I): N 118.559 118.559 117.418 1.141 RESID 54 (I): HA 4.002 4.002 3.616 0.386 RESID 54 (I): C 175.861 175.861 174.804 1.057 RESID 54 (I): CA 61.494 61.494 61.735 -0.241 RESID 54 (I): CB 37.304 37.304 35.597 1.707 RESID 54 (I): H 7.931 7.931 8.539 -0.608 RESID 55 (N): N 121.305 121.305 117.596 3.709 RESID 55 (N): HA 4.603 4.603 4.797 -0.194 RESID 55 (N): C 175.159 175.159 175.793 -0.634 RESID 55 (N): CA 52.646 52.646 54.138 -1.492 RESID 55 (N): CB 37.783 37.783 39.905 -2.122 RESID 55 (N): H 8.354 8.354 8.544 -0.190 RESID 56 (G): N 108.575 108.575 108.746 -0.171 RESID 56 (G): C 173.083 173.083 174.318 -1.235 RESID 56 (G): CA 44.393 44.393 44.815 -0.422 RESID 56 (G): H 8.135 8.135 8.210 -0.075 RESID 57 (N): N 118.964 118.964 119.443 -0.479 RESID 57 (N): HA 4.577 4.577 4.707 -0.130 RESID 57 (N): CA 50.249 50.249 52.469 -2.220 RESID 57 (N): CB 36.824 36.824 38.625 -1.801 RESID 57 (N): H 8.023 8.023 7.743 0.280 RESID 59 (S): N 114.705 114.705 116.819 -2.114 RESID 59 (S): HA 4.130 4.130 4.654 -0.524 RESID 59 (S): C 174.182 174.182 174.644 -0.462 RESID 59 (S): CA 58.217 58.217 58.372 -0.155 RESID 59 (S): CB 62.133 62.133 64.715 -2.582 RESID 59 (S): H 8.199 8.199 8.522 -0.323 RESID 60 (W): N 121.696 121.696 121.627 0.069 RESID 60 (W): HA 4.174 4.174 4.407 -0.233 RESID 60 (W): C 177.557 177.557 175.623 1.934 RESID 60 (W): CA 56.482 56.482 58.084 -1.602 RESID 60 (W): CB 28.274 28.274 28.538 -0.264 RESID 60 (W): H 7.732 7.732 8.801 -1.069 RESID 61 (H): N 126.461 126.461 113.448 13.013 RESID 61 (H): HA 4.094 4.094 4.408 -0.314 RESID 61 (H): C 177.557 177.557 175.072 2.485 RESID 61 (H): CA 56.379 56.379 57.890 -1.511 RESID 61 (H): CB 30.032 30.032 29.750 0.282 RESID 61 (H): H 7.869 7.869 8.616 -0.747 RESID 62 (L): N 122.899 122.899 118.124 4.775 RESID 62 (L): HA 4.262 4.262 4.114 0.148 RESID 62 (L): C 176.717 176.717 174.923 1.794 RESID 62 (L): CA 53.982 53.982 54.533 -0.552 RESID 62 (L): CB 40.477 40.477 41.794 -1.317 RESID 62 (L): H 7.804 7.804 7.112 0.692 RESID 63 (A): N 123.773 123.773 122.514 1.259 RESID 63 (A): HA 4.049 4.049 4.007 0.042 RESID 63 (A): C 179.954 179.954 176.288 3.666 RESID 63 (A): CA 51.448 51.448 53.096 -1.648 RESID 63 (A): CB 17.383 17.383 17.163 0.220 RESID 63 (A): H 8.087 8.087 7.900 0.187 RESID 64 (D): N 118.510 118.510 120.961 -2.451 RESID 64 (D): HA 4.080 4.080 4.515 -0.435 RESID 64 (D): C 175.601 175.601 176.493 -0.892 RESID 64 (D): CA 53.366 53.366 54.263 -0.897 RESID 64 (D): CB 39.941 39.941 41.675 -1.734 RESID 64 (D): H 8.091 8.091 8.319 -0.228 RESID 65 (S): N 116.189 116.189 116.885 -0.696 RESID 65 (S): HA 4.576 4.576 4.687 -0.111 RESID 65 (S): CA 55.443 55.443 57.223 -1.780 RESID 65 (S): CB 62.396 62.396 63.703 -1.307 RESID 65 (S): H 7.978 7.978 7.960 0.018 RESID 67 (A): N 123.399 123.399 128.335 -4.936 RESID 67 (A): HA 4.200 4.200 4.413 -0.213 RESID 67 (A): C 177.579 177.579 177.322 0.257 RESID 67 (A): CA 51.528 51.528 52.316 -0.788 RESID 67 (A): CB 17.566 17.566 20.213 -2.647 RESID 67 (A): H 8.173 8.173 8.103 0.070 RESID 68 (V): N 118.835 118.835 119.961 -1.126 RESID 68 (V): HA 3.798 3.798 3.791 0.007 RESID 68 (V): CA 61.037 61.037 62.512 -1.475 RESID 68 (V): CB 31.310 31.310 29.690 1.620 RESID 68 (V): H 7.927 7.927 8.415 -0.488 RESID 69 (N): N 121.197 121.197 120.825 0.372 RESID 69 (N): HA 4.026 4.026 4.660 -0.634 RESID 69 (N): C 175.399 175.399 176.148 -0.749 RESID 69 (N): CA 52.726 52.726 54.109 -1.383 RESID 69 (N): CB 37.783 37.783 39.350 -1.567 RESID 69 (N): H 8.353 8.353 8.451 -0.098 RESID 70 (G): N 109.223 109.223 109.824 -0.601 RESID 70 (G): C 177.057 177.057 173.343 3.714 RESID 70 (G): CA 44.553 44.553 45.462 -0.909 RESID 70 (G): H 8.248 8.248 8.408 -0.160 RESID 71 (A): N 123.297 123.297 122.141 1.156 RESID 71 (A): HA 4.187 4.187 4.633 -0.446 RESID 71 (A): C 175.459 175.459 176.195 -0.736 RESID 71 (A): CA 51.767 51.767 51.550 0.217 RESID 71 (A): CB 17.543 17.543 21.022 -3.479 RESID 71 (A): H 8.065 8.065 8.162 -0.097 RESID 72 (T): N 112.143 112.143 115.776 -3.633 RESID 72 (T): HA 4.228 4.228 4.451 -0.223 RESID 72 (T): C 174.999 174.999 174.596 0.403 RESID 72 (T): CA 61.094 61.094 60.576 0.518 RESID 72 (T): CB 68.766 68.766 69.863 -1.097 RESID 72 (T): H 8.024 8.024 8.196 -0.172 RESID 73 (G): N 110.365 110.365 108.178 2.187 RESID 73 (G): C 177.297 177.297 173.977 3.320 RESID 73 (G): CA 44.473 44.473 44.801 -0.328 RESID 73 (G): H 8.235 8.235 8.318 -0.083 RESID 74 (H): N 117.513 117.513 116.689 0.824 RESID 74 (H): HA 3.771 3.771 4.280 -0.509 RESID 74 (H): C 177.539 177.539 174.178 3.361 RESID 74 (H): CA 58.959 58.959 56.706 2.252 RESID 74 (H): CB 27.155 27.155 28.897 -1.742 RESID 74 (H): H 7.853 7.853 8.448 -0.595 RESID 75 (S): N 116.469 116.469 116.177 0.292 RESID 75 (S): HA 4.184 4.184 4.688 -0.504 RESID 75 (S): C 174.442 174.442 174.996 -0.554 RESID 75 (S): CA 59.998 59.998 57.564 2.434 RESID 75 (S): CB 62.156 62.156 63.900 -1.744 RESID 75 (S): H 8.171 8.171 8.320 -0.149 RESID 76 (S): N 117.508 117.508 118.537 -1.029 RESID 76 (S): HA 4.400 4.400 4.515 -0.115 RESID 76 (S): C 176.360 176.360 174.040 2.320 RESID 76 (S): CA 60.398 60.398 60.274 0.124 RESID 76 (S): CB 61.676 61.676 63.950 -2.275 RESID 76 (S): H 8.267 8.267 8.701 -0.434 RESID 77 (S): N 116.826 116.826 114.091 2.735 RESID 77 (S): HA 4.428 4.428 4.606 -0.178 RESID 77 (S): C 174.420 174.420 172.888 1.532 RESID 77 (S): CA 58.160 58.160 59.336 -1.176 RESID 77 (S): CB 62.156 62.156 62.330 -0.174 RESID 77 (S): H 8.221 8.221 8.209 0.012 RESID 78 (L): N 123.344 123.344 120.773 2.571 RESID 78 (L): HA 4.187 4.187 4.739 -0.552 RESID 78 (L): C 176.960 176.960 175.523 1.437 RESID 78 (L): CA 54.484 54.484 53.994 0.490 RESID 78 (L): CB 40.877 40.877 44.043 -3.166 RESID 78 (L): H 8.124 8.124 7.532 0.592 RESID 79 (D): N 120.233 120.233 122.356 -2.123 RESID 79 (D): HA 4.187 4.187 4.762 -0.575 RESID 79 (D): C 175.698 175.698 174.965 0.733 RESID 79 (D): CA 53.685 53.685 54.406 -0.721 RESID 79 (D): CB 40.260 40.260 40.215 0.045 RESID 79 (D): H 8.085 8.085 8.545 -0.460 RESID 80 (A): N 124.162 124.162 125.652 -1.490 RESID 80 (A): HA 4.243 4.243 4.472 -0.229 RESID 80 (A): C 174.240 174.240 176.501 -2.261 RESID 80 (A): CA 51.745 51.745 51.640 0.105 RESID 80 (A): CB 17.783 17.783 20.647 -2.864 RESID 80 (A): H 8.021 8.021 7.553 0.468 RESID 81 (R): N 118.969 118.969 120.473 -1.504 RESID 81 (R): HA 3.784 3.784 4.251 -0.467 RESID 81 (R): C 175.961 175.961 175.354 0.607 RESID 81 (R): CA 60.398 60.398 56.615 3.783 RESID 81 (R): CB 31.390 31.390 30.605 0.785 RESID 81 (R): H 7.982 7.982 8.411 -0.429 RESID 82 (E): N 121.244 121.244 119.365 1.879 RESID 82 (E): HA 4.133 4.133 4.716 -0.584 RESID 82 (E): C 175.858 175.858 175.666 0.192 RESID 82 (E): CA 55.843 55.843 55.632 0.211 RESID 82 (E): CB 28.993 28.993 30.976 -1.983 RESID 82 (E): H 8.269 8.269 8.259 0.010 RESID 83 (V): N 122.640 122.640 120.419 2.221 RESID 83 (V): HA 4.076 4.076 3.716 0.360 RESID 83 (V): C 176.340 176.340 174.403 1.937 RESID 83 (V): CA 61.197 61.197 63.190 -1.993 RESID 83 (V): CB 29.392 29.392 31.955 -2.563 RESID 83 (V): H 8.659 8.659 8.419 0.240 RESID 84 (I): N 125.570 125.570 122.854 2.716 RESID 84 (I): HA 3.953 3.953 4.520 -0.567 RESID 84 (I): CA 57.738 57.738 58.760 -1.022 RESID 84 (I): CB 37.121 37.121 39.025 -1.904 RESID 84 (I): H 8.296 8.296 8.147 0.149 RESID 86 (M): N 121.775 121.775 115.663 6.112 RESID 86 (M): HA 4.130 4.130 4.834 -0.704 RESID 86 (M): C 174.882 174.882 175.202 -0.320 RESID 86 (M): CA 55.580 55.580 54.366 1.214 RESID 86 (M): CB 28.890 28.890 29.945 -1.056 RESID 86 (M): H 8.269 8.269 8.360 -0.091 RESID 87 (A): N 124.741 124.741 119.810 4.931 RESID 87 (A): HA 4.160 4.160 4.217 -0.057 RESID 87 (A): CA 49.850 49.850 52.097 -2.247 RESID 87 (A): CB 17.566 17.566 20.807 -3.241 RESID 87 (A): H 8.091 8.091 7.429 0.662 RESID 88 (A): N 121.374 121.374 123.358 -1.984 RESID 88 (A): HA 4.150 4.150 4.194 -0.044 RESID 88 (A): C 180.916 180.916 177.271 3.645 RESID 88 (A): CA 52.407 52.407 52.244 0.163 RESID 88 (A): CB 17.463 17.463 18.638 -1.175 RESID 88 (A): H 7.953 7.953 8.135 -0.182 RESID 89 (V): N 119.344 119.344 126.095 -6.751 RESID 89 (V): HA 3.999 3.999 3.894 0.105 RESID 89 (V): C 176.857 176.857 177.752 -0.895 RESID 89 (V): CA 61.836 61.836 64.692 -2.856 RESID 89 (V): CB 31.071 31.071 31.944 -0.873 RESID 89 (V): H 8.157 8.157 8.113 0.044 RESID 90 (K): N 121.264 121.264 119.297 1.967 RESID 90 (K): HA 4.147 4.147 3.967 0.180 RESID 90 (K): C 175.099 175.099 176.961 -1.862 RESID 90 (K): CA 56.083 56.083 59.140 -3.057 RESID 90 (K): CB 28.913 28.913 31.830 -2.917 RESID 90 (K): H 8.521 8.521 8.503 0.018 RESID 91 (Q): N 115.895 115.895 115.014 0.881 RESID 91 (Q): HA 4.214 4.214 4.477 -0.263 RESID 91 (Q): C 173.740 173.740 177.326 -3.586 RESID 91 (Q): CA 57.921 57.921 56.974 0.947 RESID 91 (Q): CB 27.235 27.235 29.997 -2.762 RESID 91 (Q): H 7.979 7.979 7.576 0.403 RESID 92 (A): N 119.501 119.501 124.507 -5.006 RESID 92 (A): HA 3.999 3.999 4.223 -0.224 RESID 92 (A): C 179.537 179.537 179.258 0.279 RESID 92 (A): CA 54.245 54.245 55.173 -0.928 RESID 92 (A): CB 16.767 16.767 18.666 -1.899 RESID 92 (A): H 7.669 7.669 8.639 -0.970 RESID 93 (L): N 120.335 120.335 119.763 0.572 RESID 93 (L): HA 4.103 4.103 4.047 0.056 RESID 93 (L): C 179.075 179.075 178.634 0.441 RESID 93 (L): CA 57.921 57.921 57.489 0.432 RESID 93 (L): CB 40.557 40.557 42.043 -1.486 RESID 93 (L): H 8.563 8.563 8.213 0.350 RESID 94 (R): N 118.445 118.445 120.291 -1.846 RESID 94 (R): HA 4.057 4.057 4.263 -0.206 RESID 94 (R): C 178.396 178.396 178.238 0.158 RESID 94 (R): CA 59.736 59.736 60.175 -0.439 RESID 94 (R): CB 28.091 28.091 30.029 -1.938 RESID 94 (R): H 8.052 8.052 7.712 0.340 RESID 95 (E): N 115.889 115.889 118.176 -2.287 RESID 95 (E): HA 3.968 3.968 4.186 -0.218 RESID 95 (E): C 179.794 179.794 178.879 0.915 RESID 95 (E): CA 58.217 58.217 58.965 -0.749 RESID 95 (E): CB 28.091 28.091 29.441 -1.350 RESID 95 (E): H 7.747 7.747 8.146 -0.399 RESID 96 (A): N 122.893 122.893 121.577 1.316 RESID 96 (A): HA 3.972 3.972 4.317 -0.345 RESID 96 (A): C 181.473 181.473 179.998 1.475 RESID 96 (A): CA 54.302 54.302 54.675 -0.373 RESID 96 (A): CB 17.703 17.703 18.515 -0.812 RESID 96 (A): H 8.838 8.838 8.015 0.823 RESID 97 (G): N 108.575 108.575 106.407 2.168 RESID 97 (G): C 174.999 174.999 176.028 -1.029 RESID 97 (G): CA 45.991 45.991 46.635 -0.643 RESID 97 (G): H 9.110 9.110 8.237 0.873 RESID 98 (D): N 122.205 122.205 122.985 -0.780 RESID 98 (D): HA 4.265 4.265 4.586 -0.321 RESID 98 (D): C 178.715 178.715 178.605 0.110 RESID 98 (D): CA 57.019 57.019 57.322 -0.303 RESID 98 (D): CB 38.479 38.479 40.476 -1.997 RESID 98 (D): H 8.110 8.110 8.696 -0.586 RESID 99 (E): N 120.012 120.012 118.929 1.083 RESID 99 (E): HA 4.169 4.169 4.126 0.043 RESID 99 (E): C 177.259 177.259 177.771 -0.512 RESID 99 (E): CA 55.044 55.044 59.050 -4.006 RESID 99 (E): CB 28.491 28.491 29.912 -1.421 RESID 99 (E): H 8.116 8.116 7.872 0.244 RESID 100 (F): N 120.345 120.345 116.640 3.705 RESID 100 (F): HA 4.080 4.080 4.538 -0.458 RESID 100 (F): C 178.618 178.618 176.988 1.630 RESID 100 (F): CA 56.802 56.802 59.706 -2.904 RESID 100 (F): CB 32.908 32.908 40.456 -7.548 RESID 100 (F): H 8.511 8.511 7.698 0.813 RESID 101 (E): N 117.432 117.432 120.901 -3.469 RESID 101 (E): HA 3.838 3.838 4.198 -0.360 RESID 101 (E): C 177.339 177.339 178.817 -1.478 RESID 101 (E): CA 57.601 57.601 59.700 -2.099 RESID 101 (E): CB 28.593 28.593 30.358 -1.764 RESID 101 (E): H 7.999 7.999 8.540 -0.541 RESID 102 (L): N 116.750 116.750 119.717 -2.967 RESID 102 (L): HA 4.013 4.013 4.281 -0.268 RESID 102 (L): CA 56.083 56.083 55.489 0.595 RESID 102 (L): CB 39.781 39.781 40.769 -0.988 RESID 102 (L): H 7.370 7.370 7.947 -0.577 RESID 103 (R): N 115.832 115.832 120.728 -4.896 RESID 103 (R): HA 4.238 4.238 3.837 0.401 RESID 103 (R): C 176.937 176.937 177.293 -0.356 RESID 103 (R): CA 58.217 58.217 58.629 -0.412 RESID 103 (R): CB 31.150 31.150 29.675 1.475 RESID 103 (R): H 7.456 7.456 8.166 -0.710 RESID 104 (Y): N 119.040 119.040 116.645 2.395 RESID 104 (Y): C 174.962 174.962 175.544 -0.582 RESID 104 (Y): CA 55.204 55.204 56.222 -1.018 RESID 104 (Y): CB 35.466 35.466 37.778 -2.312 RESID 104 (Y): H 7.913 7.913 7.441 0.472 RESID 105 (R): N 119.463 119.463 121.991 -2.528 RESID 105 (R): HA 3.760 3.760 3.988 -0.228 RESID 105 (R): C 175.778 175.778 176.954 -1.176 RESID 105 (R): CA 57.921 57.921 58.820 -0.899 RESID 105 (R): CB 27.794 27.794 30.125 -2.331 RESID 105 (R): H 7.262 7.262 7.978 -0.716 RESID 106 (R): N 118.980 118.980 118.513 0.467 RESID 106 (R): HA 4.022 4.022 4.261 -0.239 RESID 106 (R): C 177.257 177.257 175.022 2.235 RESID 106 (R): CA 52.943 52.943 55.692 -2.749 RESID 106 (R): CB 27.554 27.554 30.200 -2.646 RESID 106 (R): H 8.446 8.446 8.058 0.388 RESID 107 (A): N 121.800 121.800 122.716 -0.916 RESID 107 (A): HA 3.986 3.986 4.557 -0.571 RESID 107 (A): C 175.701 175.701 176.691 -0.990 RESID 107 (A): CA 54.644 54.644 51.695 2.949 RESID 107 (A): CB 17.063 17.063 19.194 -2.131 RESID 107 (A): H 7.809 7.809 7.443 0.366 RESID 108 (F): N 121.709 121.709 120.913 0.796 RESID 108 (F): HA 4.076 4.076 4.406 -0.330 RESID 108 (F): C 174.982 174.982 176.022 -1.040 RESID 108 (F): CA 57.042 57.042 59.262 -2.220 RESID 108 (F): CB 39.838 39.838 39.457 0.381 RESID 108 (F): H 8.402 8.402 8.203 0.199 RESID 109 (S): N 114.597 114.597 114.405 0.192 RESID 109 (S): HA 4.280 4.280 4.745 -0.465 RESID 109 (S): C 175.421 175.421 174.400 1.021 RESID 109 (S): CA 55.044 55.044 57.205 -2.161 RESID 109 (S): H 7.816 7.816 8.515 -0.699 RESID 110 (D): N 119.945 119.945 123.140 -3.195 RESID 110 (D): HA 4.469 4.469 4.609 -0.140 RESID 110 (D): C 178.196 178.196 178.445 -0.249 RESID 110 (D): CA 55.980 55.980 56.092 -0.112 RESID 110 (D): CB 37.840 37.840 40.707 -2.867 RESID 110 (D): H 8.390 8.390 8.669 -0.279 RESID 111 (L): N 120.751 120.751 120.689 0.062 RESID 111 (L): HA 3.914 3.914 3.911 0.003 RESID 111 (L): C 177.157 177.157 177.782 -0.625 RESID 111 (L): CA 57.099 57.099 57.389 -0.290 RESID 111 (L): CB 40.797 40.797 41.655 -0.858 RESID 111 (L): H 7.757 7.757 8.099 -0.342 RESID 112 (T): N 109.408 109.408 114.595 -5.187 RESID 112 (T): HA 4.113 4.113 3.912 0.201 RESID 112 (T): C 177.157 177.157 175.745 1.412 RESID 112 (T): CA 64.690 64.690 66.783 -2.093 RESID 112 (T): CB 67.407 67.407 68.704 -1.297 RESID 112 (T): H 8.330 8.330 7.693 0.637 RESID 113 (S): N 115.882 115.882 115.146 0.736 RESID 113 (S): HA 4.157 4.157 4.232 -0.075 RESID 113 (S): C 175.319 175.319 176.646 -1.327 RESID 113 (S): CA 59.736 59.736 60.687 -0.951 RESID 113 (S): CB 62.213 62.213 62.803 -0.590 RESID 113 (S): H 7.634 7.634 7.730 -0.096 RESID 114 (Q): N 118.527 118.527 121.186 -2.659 RESID 114 (Q): HA 3.914 3.914 4.273 -0.359 RESID 114 (Q): C 175.978 175.978 176.798 -0.820 RESID 114 (Q): CA 56.459 56.459 58.367 -1.908 RESID 114 (Q): CB 28.011 28.011 29.110 -1.099 RESID 114 (Q): H 7.624 7.624 7.370 0.254 RESID 115 (L): N 118.246 118.246 118.575 -0.329 RESID 115 (L): HA 3.919 3.919 4.485 -0.566 RESID 115 (L): C 176.198 176.198 176.127 0.071 RESID 115 (L): CA 54.804 54.804 53.916 0.888 RESID 115 (L): CB 42.555 42.555 41.671 0.884 RESID 115 (L): H 7.401 7.401 8.174 -0.773 RESID 116 (H): N 119.870 119.870 117.927 1.943 RESID 116 (H): HA 4.174 4.174 4.417 -0.243 RESID 116 (H): C 174.122 174.122 175.478 -1.356 RESID 116 (H): CA 56.379 56.379 57.149 -0.770 RESID 116 (H): CB 28.251 28.251 30.098 -1.847 RESID 116 (H): H 8.156 8.156 8.088 0.068 RESID 117 (I): N 122.249 122.249 118.248 4.001 RESID 117 (I): HA 4.013 4.013 3.960 0.053 RESID 117 (I): C 175.998 175.998 174.967 1.031 RESID 117 (I): CA 60.717 60.717 61.495 -0.778 RESID 117 (I): CB 37.224 37.224 37.241 -0.017 RESID 117 (I): H 8.660 8.660 7.628 1.032 RESID 118 (T): N 115.162 115.162 119.359 -4.197 RESID 118 (T): HA 4.173 4.173 4.641 -0.468 RESID 118 (T): CA 57.921 57.921 58.766 -0.845 RESID 118 (T): CB 63.434 63.434 69.595 -6.161 RESID 118 (T): H 8.261 8.261 7.938 0.323 RESID 120 (G): N 109.554 109.554 111.958 -2.404 RESID 120 (G): C 179.814 179.814 174.820 4.994 RESID 120 (G): CA 44.393 44.393 45.276 -0.883 RESID 120 (G): H 8.425 8.425 8.374 0.051 RESID 121 (T): N 113.221 113.221 117.090 -3.869 RESID 121 (T): HA 4.173 4.173 4.484 -0.311 RESID 121 (T): C 178.096 178.096 175.122 2.974 RESID 121 (T): CA 58.777 58.777 61.337 -2.560 RESID 121 (T): CB 63.994 63.994 68.343 -4.349 RESID 121 (T): H 7.823 7.823 8.187 -0.364 RESID 122 (A): N 121.987 121.987 125.567 -3.580 RESID 122 (A): HA 4.026 4.026 4.118 -0.092 RESID 122 (A): C 177.397 177.397 178.253 -0.856 RESID 122 (A): CA 52.624 52.624 54.887 -2.263 RESID 122 (A): CB 18.525 18.525 18.162 0.363 RESID 122 (A): H 7.953 7.953 8.032 -0.079 RESID 123 (Y): N 120.998 120.998 119.360 1.638 RESID 123 (Y): HA 4.670 4.670 4.084 0.586 RESID 123 (Y): C 176.060 176.060 177.761 -1.701 RESID 123 (Y): CA 60.055 60.055 62.614 -2.559 RESID 123 (Y): CB 36.482 36.482 38.263 -1.780 RESID 123 (Y): H 8.743 8.743 8.278 0.465 RESID 124 (Q): N 115.100 115.100 117.796 -2.696 RESID 124 (Q): HA 3.838 3.838 4.017 -0.179 RESID 124 (Q): C 178.098 178.098 178.856 -0.758 RESID 124 (Q): CA 58.640 58.640 59.307 -0.667 RESID 124 (Q): CB 26.516 26.516 28.200 -1.683 RESID 124 (Q): H 8.449 8.449 8.227 0.222 RESID 125 (S): N 114.084 114.084 116.720 -2.636 RESID 125 (S): HA 4.106 4.106 4.337 -0.231 RESID 125 (S): C 179.557 179.557 176.554 3.003 RESID 125 (S): CA 61.357 61.357 62.348 -0.991 RESID 125 (S): CB 61.357 61.357 63.320 -1.963 RESID 125 (S): H 7.258 7.258 7.633 -0.375 RESID 126 (F): N 113.299 113.299 122.053 -8.754 RESID 126 (F): HA 4.455 4.455 4.247 0.208 RESID 126 (F): C 174.879 174.879 177.244 -2.365 RESID 126 (F): CA 61.117 61.117 60.884 0.233 RESID 126 (F): CB 37.703 37.703 39.379 -1.676 RESID 126 (F): H 6.608 6.608 8.781 -2.173 RESID 127 (E): N 119.452 119.452 119.356 0.096 RESID 127 (E): HA 3.704 3.704 3.810 -0.106 RESID 127 (E): C 176.857 176.857 178.807 -1.950 RESID 127 (E): CA 58.058 58.058 59.251 -1.192 RESID 127 (E): CB 28.890 28.890 29.147 -0.257 RESID 127 (E): H 8.552 8.552 8.601 -0.049 RESID 128 (Q): N 114.660 114.660 118.461 -3.801 RESID 128 (Q): HA 3.760 3.760 4.076 -0.316 RESID 128 (Q): C 178.356 178.356 178.696 -0.340 RESID 128 (Q): CA 58.080 58.080 58.708 -0.628 RESID 128 (Q): CB 26.995 26.995 28.627 -1.632 RESID 128 (Q): H 7.508 7.508 7.733 -0.225 RESID 129 (V): N 118.145 118.145 117.214 0.931 RESID 129 (V): HA 3.593 3.593 3.675 -0.082 RESID 129 (V): C 177.756 177.756 177.904 -0.148 RESID 129 (V): CA 65.090 65.090 65.998 -0.908 RESID 129 (V): CB 30.249 30.249 30.533 -0.284 RESID 129 (V): H 7.031 7.031 7.739 -0.708 RESID 130 (V): N 119.575 119.575 120.988 -1.413 RESID 130 (V): HA 3.742 3.742 3.362 0.380 RESID 130 (V): C 177.559 177.559 177.794 -0.235 RESID 130 (V): CA 59.096 59.096 65.716 -6.620 RESID 130 (V): CB 29.472 29.472 30.011 -0.538 RESID 130 (V): H 7.848 7.848 7.435 0.413 RESID 131 (N): N 117.238 117.238 118.453 -1.215 RESID 131 (N): HA 4.187 4.187 4.305 -0.118 RESID 131 (N): C 178.775 178.775 176.371 2.404 RESID 131 (N): CA 54.644 54.644 56.596 -1.952 RESID 131 (N): CB 36.265 36.265 38.719 -2.454 RESID 131 (N): H 8.375 8.375 8.325 0.050 RESID 132 (E): N 118.509 118.509 118.447 0.062 RESID 132 (E): HA 3.806 3.806 4.120 -0.314 RESID 132 (E): C 179.097 179.097 179.501 -0.404 RESID 132 (E): CA 57.978 57.978 58.762 -0.784 RESID 132 (E): CB 27.372 27.372 30.023 -2.651 RESID 132 (E): H 7.244 7.244 7.517 -0.273 RESID 133 (L): N 120.883 120.883 120.459 0.424 RESID 133 (L): HA 3.878 3.878 4.125 -0.247 RESID 133 (L): C 178.016 178.016 178.091 -0.075 RESID 133 (L): CA 56.802 56.802 57.353 -0.551 RESID 133 (L): CB 39.781 39.781 42.226 -2.445 RESID 133 (L): H 7.456 7.456 7.817 -0.361 RESID 134 (F): N 113.000 113.000 116.485 -3.485 RESID 134 (F): HA 4.292 4.292 5.005 -0.713 RESID 134 (F): C 176.258 176.258 175.928 0.330 RESID 134 (F): CA 56.539 56.539 56.760 -0.221 RESID 134 (F): CB 37.863 37.863 39.617 -1.754 RESID 134 (F): H 6.935 6.935 8.344 -1.409 RESID 135 (R): N 123.730 123.730 120.014 3.716 RESID 135 (R): HA 3.751 3.751 4.089 -0.338 RESID 135 (R): C 176.957 176.957 176.806 0.151 RESID 135 (R): CA 58.937 58.937 58.584 0.353 RESID 135 (R): CB 28.011 28.011 30.234 -2.223 RESID 135 (R): H 7.141 7.141 7.585 -0.444 RESID 136 (D): N 116.640 116.640 114.514 2.126 RESID 136 (D): HA 4.651 4.651 4.591 0.060 RESID 136 (D): C 175.339 175.339 175.616 -0.277 RESID 136 (D): CA 53.343 53.343 53.892 -0.549 RESID 136 (D): CB 39.598 39.598 42.108 -2.510 RESID 136 (D): H 8.632 8.632 8.221 0.411 RESID 137 (G): N 108.518 108.518 106.808 1.710 RESID 137 (G): C 172.324 172.324 171.965 0.359 RESID 137 (G): CA 42.795 42.795 44.038 -1.244 RESID 137 (G): H 7.475 7.475 7.583 -0.108 RESID 138 (V): N 120.611 120.611 122.459 -1.848 RESID 138 (V): HA 4.243 4.243 4.136 0.107 RESID 138 (V): C 174.160 174.160 174.258 -0.098 RESID 138 (V): CA 61.893 61.893 60.983 0.910 RESID 138 (V): CB 30.808 30.808 31.563 -0.755 RESID 138 (V): H 8.180 8.180 7.664 0.516 RESID 139 (N): N 115.573 115.573 123.233 -7.660 RESID 139 (N): HA 3.878 3.878 4.798 -0.920 RESID 139 (N): C 174.959 174.959 175.573 -0.614 RESID 139 (N): CA 51.025 51.025 51.972 -0.947 RESID 139 (N): CB 38.639 38.639 39.801 -1.162 RESID 139 (N): H 6.261 6.261 7.867 -1.606 RESID 140 (W): N 118.270 118.270 121.062 -2.792 RESID 140 (W): HA 4.521 4.521 4.503 0.018 RESID 140 (W): C 177.976 177.976 178.325 -0.349 RESID 140 (W): CA 60.135 60.135 60.264 -0.129 RESID 140 (W): CB 29.609 29.609 28.660 0.949 RESID 140 (W): H 8.410 8.410 8.831 -0.421 RESID 141 (G): N 106.190 106.190 106.910 -0.720 RESID 141 (G): C 177.297 177.297 176.364 0.933 RESID 141 (G): CA 46.471 46.471 46.852 -0.381 RESID 141 (G): H 8.505 8.505 8.740 -0.235 RESID 142 (R): N 121.325 121.325 120.572 0.753 RESID 142 (R): HA 4.076 4.076 4.328 -0.252 RESID 142 (R): C 177.457 177.457 178.340 -0.883 RESID 142 (R): CA 57.498 57.498 57.331 0.167 RESID 142 (R): CB 29.609 29.609 29.648 -0.039 RESID 142 (R): H 8.105 8.105 7.564 0.541 RESID 143 (I): N 120.921 120.921 121.488 -0.567 RESID 143 (I): HA 3.834 3.834 4.072 -0.238 RESID 143 (I): C 177.399 177.399 177.991 -0.592 RESID 143 (I): CA 65.889 65.889 64.763 1.126 RESID 143 (I): CB 35.603 35.603 37.313 -1.710 RESID 143 (I): H 7.702 7.702 8.600 -0.898 RESID 144 (V): N 120.613 120.613 119.030 1.583 RESID 144 (V): HA 3.941 3.941 3.515 0.426 RESID 144 (V): C 177.557 177.557 178.009 -0.452 RESID 144 (V): CA 67.088 67.088 65.959 1.129 RESID 144 (V): CB 30.089 30.089 30.494 -0.405 RESID 144 (V): H 8.220 8.220 8.034 0.186 RESID 145 (A): N 121.207 121.207 123.548 -2.341 RESID 145 (A): HA 3.834 3.834 3.853 -0.019 RESID 145 (A): C 177.999 177.999 179.134 -1.135 RESID 145 (A): CA 54.062 54.062 54.992 -0.930 RESID 145 (A): CB 16.983 16.983 18.098 -1.115 RESID 145 (A): H 7.543 7.543 7.571 -0.028 RESID 146 (F): N 119.256 119.256 119.833 -0.577 RESID 146 (F): HA 4.643 4.643 4.350 0.293 RESID 146 (F): C 177.299 177.299 177.406 -0.107 RESID 146 (F): CA 59.918 59.918 60.065 -0.147 RESID 146 (F): CB 37.863 37.863 39.163 -1.300 RESID 146 (F): H 7.996 7.996 8.335 -0.339 RESID 147 (F): N 119.810 119.810 117.135 2.675 RESID 147 (F): HA 3.816 3.816 4.017 -0.201 RESID 147 (F): C 177.399 177.399 177.893 -0.494 RESID 147 (F): CA 59.119 59.119 61.163 -2.044 RESID 147 (F): CB 39.438 39.438 38.068 1.371 RESID 147 (F): H 7.832 7.832 8.286 -0.454 RESID 148 (S): N 114.707 114.707 115.570 -0.863 RESID 148 (S): HA 4.057 4.057 4.090 -0.033 RESID 148 (S): C 177.357 177.357 176.234 1.123 RESID 148 (S): CA 63.115 63.115 61.542 1.573 RESID 148 (S): CB 61.893 61.893 62.822 -0.929 RESID 148 (S): H 8.416 8.416 7.489 0.927 RESID 149 (F): N 124.318 124.318 119.439 4.879 RESID 149 (F): HA 3.872 3.872 4.489 -0.617 RESID 149 (F): C 176.338 176.338 178.413 -2.075 RESID 149 (F): CA 59.336 59.336 58.627 0.709 RESID 149 (F): CB 37.281 37.281 38.297 -1.016 RESID 149 (F): H 9.065 9.065 7.573 1.492 RESID 150 (G): N 105.894 105.894 106.428 -0.534 RESID 150 (G): C 176.398 176.398 175.628 0.770 RESID 150 (G): CA 47.030 47.030 45.870 1.160 RESID 150 (G): H 7.932 7.932 7.914 0.018 RESID 151 (G): N 107.425 107.425 108.297 -0.872 RESID 151 (G): C 174.300 174.300 175.197 -0.897 RESID 151 (G): CA 46.950 46.950 45.213 1.737 RESID 151 (G): H 8.799 8.799 8.133 0.666 RESID 152 (A): N 124.398 124.398 124.558 -0.160 RESID 152 (A): HA 3.945 3.945 4.353 -0.408 RESID 152 (A): C 177.636 177.636 178.050 -0.414 RESID 152 (A): CA 54.142 54.142 54.229 -0.087 RESID 152 (A): CB 17.063 17.063 18.977 -1.914 RESID 152 (A): H 8.219 8.219 8.488 -0.269 RESID 153 (L): N 118.881 118.881 118.765 0.116 RESID 153 (L): HA 4.049 4.049 4.292 -0.243 RESID 153 (L): C 179.937 179.937 178.567 1.370 RESID 153 (L): CA 55.204 55.204 57.752 -2.548 RESID 153 (L): CB 40.660 40.660 42.689 -2.029 RESID 153 (L): H 8.148 8.148 7.629 0.519 RESID 154 (C): N 118.887 118.887 117.411 1.476 RESID 154 (C): HA 4.106 4.106 4.122 -0.016 RESID 154 (C): CA 63.674 63.674 61.577 2.097 RESID 154 (C): CB 25.237 25.237 25.620 -0.383 RESID 154 (C): H 8.063 8.063 7.918 0.145 RESID 155 (V): N 118.739 118.739 121.108 -2.369 RESID 155 (V): HA 3.797 3.797 3.746 0.051 RESID 155 (V): C 177.137 177.137 178.363 -1.226 RESID 155 (V): CA 66.129 66.129 66.355 -0.226 RESID 155 (V): CB 30.728 30.728 31.138 -0.410 RESID 155 (V): H 8.020 8.020 7.874 0.146 RESID 156 (E): N 118.953 118.953 119.885 -0.932 RESID 156 (E): HA 3.853 3.853 3.922 -0.069 RESID 156 (E): C 178.036 178.036 178.796 -0.760 RESID 156 (E): CA 58.138 58.138 58.890 -0.752 RESID 156 (E): CB 27.452 27.452 29.641 -2.189 RESID 156 (E): H 8.053 8.053 7.992 0.061 RESID 157 (S): N 113.391 113.391 116.727 -3.336 RESID 157 (S): C 175.299 175.299 176.792 -1.493 RESID 157 (S): CA 62.373 62.373 61.917 0.456 RESID 157 (S): CB 60.854 60.854 63.243 -2.389 RESID 157 (S): H 7.629 7.629 7.504 0.125 RESID 158 (V): N 120.560 120.560 122.117 -1.557 RESID 158 (V): HA 3.704 3.704 3.704 -0.000 RESID 158 (V): C 179.255 179.255 176.840 2.415 RESID 158 (V): CA 65.729 65.729 66.638 -0.909 RESID 158 (V): CB 29.609 29.609 32.102 -2.493 RESID 158 (V): H 7.347 7.347 8.454 -1.107 RESID 159 (D): N 122.842 122.842 116.115 6.727 RESID 159 (D): HA 4.130 4.130 4.395 -0.265 RESID 159 (D): C 177.696 177.696 176.893 0.803 RESID 159 (D): CA 56.619 56.619 55.797 0.822 RESID 159 (D): CB 39.918 39.918 39.886 0.031 RESID 159 (D): H 8.291 8.291 8.050 0.241 RESID 160 (K): N 115.755 115.755 117.744 -1.989 RESID 160 (K): HA 4.184 4.184 4.263 -0.079 RESID 160 (K): C 174.839 174.839 177.207 -2.368 RESID 160 (K): CA 55.101 55.101 57.823 -2.722 RESID 160 (K): CB 30.488 30.488 34.208 -3.720 RESID 160 (K): H 7.548 7.548 7.292 0.256 RESID 161 (E): N 113.992 113.992 114.977 -0.985 RESID 161 (E): HA 3.751 3.751 4.276 -0.525 RESID 161 (E): C 175.781 175.781 176.020 -0.239 RESID 161 (E): CA 56.779 56.779 56.961 -0.181 RESID 161 (E): CB 25.054 25.054 31.621 -6.567 RESID 161 (E): H 7.846 7.846 8.058 -0.212 RESID 162 (M): N 118.893 118.893 117.717 1.176 RESID 162 (M): HA 3.941 3.941 3.819 0.122 RESID 162 (M): C 176.597 176.597 175.152 1.445 RESID 162 (M): CA 52.646 52.646 59.879 -7.233 RESID 162 (M): CB 30.488 30.488 30.802 -0.314 RESID 162 (M): H 8.412 8.412 8.821 -0.409 RESID 163 (Q): N 119.335 119.335 118.568 0.767 RESID 163 (Q): HA 3.797 3.797 3.992 -0.195 RESID 163 (Q): C 177.397 177.397 178.383 -0.986 RESID 163 (Q): CA 59.176 59.176 58.171 1.005 RESID 163 (Q): CB 26.093 26.093 28.346 -2.253 RESID 163 (Q): H 8.614 8.614 8.118 0.496 RESID 164 (V): N 116.963 116.963 116.248 0.715 RESID 164 (V): HA 3.806 3.806 3.690 0.116 RESID 164 (V): C 175.459 175.459 176.823 -1.364 RESID 164 (V): CA 62.852 62.852 65.219 -2.367 RESID 164 (V): CB 30.089 30.089 31.426 -1.337 RESID 164 (V): H 7.918 7.918 8.196 -0.278 RESID 165 (L): N 117.136 117.136 109.390 7.746 RESID 165 (L): HA 3.825 3.825 4.619 -0.794 RESID 165 (L): C 174.579 174.579 177.888 -3.309 RESID 165 (L): CA 55.683 55.683 56.555 -0.872 RESID 165 (L): CB 39.678 39.678 41.102 -1.425 RESID 165 (L): H 7.734 7.734 7.783 -0.049 RESID 166 (V): N 119.429 119.429 122.677 -3.248 RESID 166 (V): HA 3.724 3.724 3.528 0.196 RESID 166 (V): C 176.817 176.817 177.485 -0.668 RESID 166 (V): CA 66.848 66.848 67.434 -0.586 RESID 166 (V): CB 29.370 29.370 30.785 -1.415 RESID 166 (V): H 7.330 7.330 8.415 -1.085 RESID 167 (S): N 110.701 110.701 114.240 -3.539 RESID 167 (S): C 176.737 176.737 176.259 0.478 RESID 167 (S): CA 60.215 60.215 61.023 -0.808 RESID 167 (S): CB 61.654 61.654 63.034 -1.380 RESID 167 (S): H 8.124 8.124 7.857 0.267 RESID 168 (R): N 122.947 122.947 121.863 1.084 RESID 168 (R): HA 3.686 3.686 3.472 0.214 RESID 168 (R): C 175.439 175.439 178.072 -2.633 RESID 168 (R): CA 57.898 57.898 58.529 -0.631 RESID 168 (R): CB 28.011 28.011 30.209 -2.198 RESID 168 (R): H 6.597 6.597 7.564 -0.967 RESID 169 (I): N 118.197 118.197 116.982 1.215 RESID 169 (I): HA 4.057 4.057 3.651 0.406 RESID 169 (I): C 177.779 177.779 177.318 0.461 RESID 169 (I): CA 64.131 64.131 64.608 -0.477 RESID 169 (I): CB 36.961 36.961 37.434 -0.473 RESID 169 (I): H 7.931 7.931 8.396 -0.465 RESID 170 (A): N 119.181 119.181 121.532 -2.351 RESID 170 (A): HA 4.076 4.076 3.948 0.128 RESID 170 (A): C 179.195 179.195 178.759 0.436 RESID 170 (A): CA 53.902 53.902 54.685 -0.783 RESID 170 (A): CB 16.824 16.824 18.061 -1.237 RESID 170 (A): H 7.644 7.644 7.686 -0.042 RESID 171 (A): N 120.392 120.392 122.418 -2.026 RESID 171 (A): HA 3.968 3.968 3.959 0.009 RESID 171 (A): C 180.833 180.833 179.597 1.236 RESID 171 (A): CA 54.142 54.142 54.486 -0.345 RESID 171 (A): CB 16.504 16.504 17.916 -1.411 RESID 171 (A): H 7.251 7.251 7.137 0.114 RESID 172 (W): N 121.353 121.353 117.989 3.364 RESID 172 (W): HA 4.466 4.466 4.208 0.258 RESID 172 (W): C 178.136 178.136 178.856 -0.720 RESID 172 (W): CA 57.019 57.019 58.683 -1.664 RESID 172 (W): CB 27.292 27.292 28.782 -1.490 RESID 172 (W): H 8.942 8.942 7.519 1.423 RESID 173 (M): N 117.231 117.231 119.797 -2.566 RESID 173 (M): HA 4.130 4.130 4.491 -0.361 RESID 173 (M): C 176.158 176.158 178.360 -2.202 RESID 173 (M): CA 60.238 60.238 59.692 0.546 RESID 173 (M): CB 28.833 28.833 32.618 -3.785 RESID 173 (M): H 8.850 8.850 8.141 0.709 RESID 174 (A): N 120.883 120.883 121.070 -0.187 RESID 174 (A): HA 4.057 4.057 4.067 -0.010 RESID 174 (A): C 178.875 178.875 179.697 -0.822 RESID 174 (A): CA 54.861 54.861 55.459 -0.598 RESID 174 (A): CB 16.687 16.687 18.090 -1.403 RESID 174 (A): H 8.179 8.179 8.056 0.123 RESID 175 (T): N 116.606 116.606 116.292 0.314 RESID 175 (T): HA 4.057 4.057 4.046 0.011 RESID 175 (T): C 174.782 174.782 176.622 -1.840 RESID 175 (T): CA 66.209 66.209 67.103 -0.894 RESID 175 (T): CB 68.046 68.046 69.110 -1.064 RESID 175 (T): H 8.533 8.533 8.281 0.252 RESID 176 (Y): N 123.299 123.299 122.642 0.657 RESID 176 (Y): HA 4.130 4.130 4.356 -0.226 RESID 176 (Y): C 179.255 179.255 177.295 1.960 RESID 176 (Y): CA 62.373 62.373 61.577 0.796 RESID 176 (Y): CB 37.863 37.863 38.840 -0.978 RESID 176 (Y): H 8.839 8.839 8.003 0.836 RESID 177 (L): N 119.582 119.582 120.787 -1.205 RESID 177 (L): HA 3.723 3.723 4.101 -0.378 RESID 177 (L): C 177.979 177.979 178.497 -0.518 RESID 177 (L): CA 58.457 58.457 59.089 -0.632 RESID 177 (L): CB 41.276 41.276 42.380 -1.105 RESID 177 (L): H 8.762 8.762 8.906 -0.144 RESID 178 (N): N 117.329 117.329 114.985 2.344 RESID 178 (N): HA 4.224 4.224 4.500 -0.276 RESID 178 (N): C 176.021 176.021 177.184 -1.163 RESID 178 (N): CA 55.843 55.843 55.579 0.264 RESID 178 (N): CB 38.103 38.103 38.644 -0.541 RESID 178 (N): H 8.343 8.343 8.048 0.295 RESID 179 (D): N 115.272 115.272 118.118 -2.846 RESID 179 (D): HA 4.689 4.689 4.386 0.303 RESID 179 (D): C 177.557 177.557 177.328 0.229 RESID 179 (D): CA 55.900 55.900 56.961 -1.061 RESID 179 (D): CB 39.279 39.279 41.038 -1.759 RESID 179 (D): H 8.440 8.440 7.559 0.881 RESID 180 (H): N 111.652 111.652 114.439 -2.787 RESID 180 (H): HA 4.319 4.319 4.730 -0.411 RESID 180 (H): C 175.479 175.479 176.820 -1.341 RESID 180 (H): CA 55.421 55.421 57.267 -1.846 RESID 180 (H): CB 29.609 29.609 32.985 -3.376 RESID 180 (H): H 8.095 8.095 7.564 0.531 RESID 181 (L): N 116.951 116.951 120.765 -3.814 RESID 181 (L): HA 4.346 4.346 4.571 -0.225 RESID 181 (L): C 176.160 176.160 178.053 -1.893 RESID 181 (L): CA 55.021 55.021 57.341 -2.320 RESID 181 (L): CB 41.756 41.756 41.676 0.080 RESID 181 (L): H 7.203 7.203 8.664 -1.461 RESID 182 (E): N 121.444 121.444 121.590 -0.146 RESID 182 (E): HA 4.020 4.020 4.194 -0.174 RESID 182 (E): CA 61.014 61.014 61.591 -0.577 RESID 182 (E): CB 25.956 25.956 27.748 -1.792 RESID 182 (E): H 8.584 8.584 8.214 0.370 RESID 184 (W): N 117.788 117.788 119.686 -1.898 RESID 184 (W): C 179.217 179.217 179.016 0.201 RESID 184 (W): CA 65.672 65.672 60.047 5.625 RESID 184 (W): CB 29.073 29.073 29.512 -0.439 RESID 184 (W): H 7.065 7.065 7.293 -0.228 RESID 185 (I): N 121.986 121.986 118.723 3.263 RESID 185 (I): HA 3.909 3.909 3.796 0.113 RESID 185 (I): C 178.655 178.655 178.862 -0.207 RESID 185 (I): CA 65.272 65.272 65.115 0.157 RESID 185 (I): CB 35.945 35.945 37.733 -1.788 RESID 185 (I): H 8.397 8.397 8.656 -0.259 RESID 186 (Q): N 116.438 116.438 119.011 -2.573 RESID 186 (Q): HA 3.834 3.834 3.909 -0.075 RESID 186 (Q): C 179.035 179.035 177.936 1.099 RESID 186 (Q): CA 57.818 57.818 59.106 -1.288 RESID 186 (Q): CB 26.813 26.813 28.761 -1.948 RESID 186 (Q): H 8.363 8.363 7.809 0.554 RESID 187 (E): N 118.723 118.723 114.528 4.195 RESID 187 (E): HA 3.914 3.914 4.322 -0.408 RESID 187 (E): C 176.458 176.458 176.275 0.183 RESID 187 (E): CA 57.019 57.019 57.238 -0.219 RESID 187 (E): CB 28.411 28.411 29.897 -1.486 RESID 187 (E): H 7.507 7.507 8.067 -0.560 RESID 188 (N): N 116.679 116.679 113.611 3.068 RESID 188 (N): HA 4.292 4.292 4.825 -0.533 RESID 188 (N): C 173.620 173.620 174.535 -0.915 RESID 188 (N): CA 52.863 52.863 52.012 0.851 RESID 188 (N): CB 36.721 36.721 39.191 -2.470 RESID 188 (N): H 7.090 7.090 7.459 -0.369 RESID 189 (G): N 104.897 104.897 108.195 -3.298 RESID 189 (G): C 175.658 175.658 174.268 1.390 RESID 189 (G): CA 44.792 44.792 45.519 -0.727 RESID 189 (G): H 7.339 7.339 7.453 -0.114 RESID 190 (G): N 108.267 108.267 111.703 -3.436 RESID 190 (G): C 173.021 173.021 175.796 -2.775 RESID 190 (G): CA 43.354 43.354 45.507 -2.153 RESID 190 (G): H 8.454 8.454 7.976 0.478 RESID 191 (W): N 118.009 118.009 119.501 -1.492 RESID 191 (W): HA 4.319 4.319 4.396 -0.077 RESID 191 (W): C 178.136 178.136 176.934 1.202 RESID 191 (W): CA 59.416 59.416 59.356 0.060 RESID 191 (W): CB 28.650 28.650 28.364 0.285 RESID 191 (W): H 8.684 8.684 7.610 1.074 RESID 192 (D): N 117.348 117.348 117.514 -0.166 RESID 192 (D): HA 4.243 4.243 4.566 -0.323 RESID 192 (D): C 179.058 179.058 177.969 1.089 RESID 192 (D): CA 56.859 56.859 56.797 0.062 RESID 192 (D): CB 39.279 39.279 40.279 -1.000 RESID 192 (D): H 8.843 8.843 8.916 -0.073 RESID 193 (T): N 116.159 116.159 116.181 -0.022 RESID 193 (T): HA 4.373 4.373 4.292 0.081 RESID 193 (T): C 174.979 174.979 175.782 -0.803 RESID 193 (T): CA 65.649 65.649 65.602 0.047 RESID 193 (T): CB 67.327 67.327 69.153 -1.826 RESID 193 (T): H 7.442 7.442 7.703 -0.261 RESID 194 (F): N 121.832 121.832 122.504 -0.672 RESID 194 (F): HA 4.280 4.280 4.410 -0.130 RESID 194 (F): C 176.418 176.418 176.219 0.199 RESID 194 (F): CA 61.014 61.014 60.578 0.436 RESID 194 (F): CB 36.881 36.881 39.545 -2.664 RESID 194 (F): H 6.528 6.528 8.523 -1.995 RESID 195 (V): N 117.028 117.028 119.466 -2.438 RESID 195 (V): HA 3.724 3.724 3.568 0.156 RESID 195 (V): C 178.078 178.078 177.952 0.126 RESID 195 (V): CA 65.752 65.752 65.250 0.502 RESID 195 (V): CB 30.488 30.488 31.592 -1.104 RESID 195 (V): H 7.765 7.765 7.917 -0.152 RESID 196 (E): N 120.188 120.188 117.143 3.045 RESID 196 (E): HA 3.968 3.968 4.253 -0.285 RESID 196 (E): C 177.976 177.976 177.079 0.897 RESID 196 (E): CA 58.320 58.320 56.690 1.630 RESID 196 (E): CB 28.673 28.673 30.286 -1.613 RESID 196 (E): H 7.489 7.489 7.982 -0.493 RESID 197 (L): N 117.167 117.167 116.828 0.339 RESID 197 (L): HA 3.833 3.833 4.138 -0.305 RESID 197 (L): C 178.376 178.376 177.406 0.970 RESID 197 (L): CA 55.900 55.900 56.018 -0.118 RESID 197 (L): CB 42.395 42.395 40.480 1.915 RESID 197 (L): H 7.585 7.585 8.000 -0.415 RESID 198 (Y): N 115.527 115.527 118.864 -3.337 RESID 198 (Y): HA 4.184 4.184 4.330 -0.146 RESID 198 (Y): C 176.577 176.577 176.833 -0.256 RESID 198 (Y): CA 58.377 58.377 60.321 -1.944 RESID 198 (Y): CB 37.521 37.521 38.816 -1.295 RESID 198 (Y): H 8.076 8.076 8.494 -0.418 RESID 199 (G): N 108.390 108.390 104.416 3.974 RESID 199 (G): C 173.640 173.640 174.685 -1.045 RESID 199 (G): CA 44.553 44.553 45.312 -0.759 RESID 199 (G): H 8.051 8.051 7.781 0.270 RESID 200 (N): N 118.395 118.395 117.983 0.412 RESID 200 (N): HA 4.484 4.484 4.365 0.119 RESID 200 (N): C 175.081 175.081 173.424 1.657 RESID 200 (N): CA 52.784 52.784 54.154 -1.370 RESID 200 (N): CB 37.441 37.441 37.726 -0.285 RESID 200 (N): H 8.334 8.334 8.289 0.045 RESID 201 (N): N 118.832 118.832 115.997 2.835 RESID 201 (N): HA 4.540 4.540 4.868 -0.328 RESID 201 (N): C 175.239 175.239 174.763 0.476 RESID 201 (N): CA 55.660 55.660 52.332 3.328 RESID 201 (N): CB 37.441 37.441 38.975 -1.534 RESID 201 (N): H 8.368 8.368 8.108 0.260 RESID 202 (A): N 123.342 123.342 122.303 1.039 RESID 202 (A): HA 4.243 4.243 4.289 -0.046 RESID 202 (A): C 178.056 178.056 177.052 1.004 RESID 202 (A): CA 52.384 52.384 54.257 -1.873 RESID 202 (A): CB 17.543 17.543 19.492 -1.949 RESID 202 (A): H 8.096 8.096 8.318 -0.222 RESID 203 (A): N 121.662 121.662 116.842 4.820 RESID 203 (A): HA 4.076 4.076 4.243 -0.167 RESID 203 (A): C 178.056 178.056 176.213 1.843 RESID 203 (A): CA 52.224 52.224 52.529 -0.305 RESID 203 (A): CB 17.303 17.303 18.658 -1.355 RESID 203 (A): H 8.056 8.056 7.832 0.224 RESID 204 (A): N 122.194 122.194 121.355 0.839 RESID 204 (A): HA 3.968 3.968 4.585 -0.617 RESID 204 (A): C 178.516 178.516 177.454 1.062 RESID 204 (A): CA 52.384 52.384 52.079 0.305 RESID 204 (A): CB 17.303 17.303 19.217 -1.914 RESID 204 (A): H 7.958 7.958 8.002 -0.044 RESID 205 (E): N 118.602 118.602 120.694 -2.092 RESID 205 (E): HA 3.995 3.995 3.918 0.077 RESID 205 (E): C 177.137 177.137 178.479 -1.342 RESID 205 (E): CA 56.699 56.699 59.251 -2.552 RESID 205 (E): CB 28.411 28.411 29.282 -0.871 RESID 205 (E): H 8.206 8.206 8.771 -0.565 RESID 206 (S): N 115.357 115.357 112.619 2.738 RESID 206 (S): HA 4.184 4.184 4.506 -0.322 RESID 206 (S): C 174.719 174.719 176.088 -1.369 RESID 206 (S): CA 58.377 58.377 59.511 -1.134 RESID 206 (S): CB 62.373 62.373 63.477 -1.104 RESID 206 (S): H 8.052 8.052 8.432 -0.380 RESID 207 (R): N 121.838 121.838 121.572 0.266 RESID 207 (R): HA 4.157 4.157 4.183 -0.026 RESID 207 (R): C 175.978 175.978 176.690 -0.712 RESID 207 (R): CA 55.740 55.740 57.860 -2.120 RESID 207 (R): CB 28.571 28.571 30.608 -2.037 RESID 207 (R): H 8.007 8.007 7.803 0.204 RESID 208 (K): N 121.204 121.204 117.031 4.173 RESID 208 (K): HA 4.211 4.211 4.477 -0.266 RESID 208 (K): C 177.157 177.157 176.236 0.921 RESID 208 (K): CA 56.220 56.220 55.973 0.247 RESID 208 (K): CB 31.128 31.128 32.859 -1.731 RESID 208 (K): H 8.178 8.178 8.235 -0.057 RESID 209 (G): N 109.526 109.526 108.643 0.883 RESID 209 (G): C 173.900 173.900 175.027 -1.127 RESID 209 (G): CA 44.553 44.553 45.591 -1.038 RESID 209 (G): H 8.347 8.347 8.003 0.344 RESID 210 (Q): N 119.207 119.207 117.208 1.999 RESID 210 (Q): HA 4.157 4.157 3.993 0.164 RESID 210 (Q): C 176.877 176.877 175.072 1.805 RESID 210 (Q): CA 55.101 55.101 56.719 -1.618 RESID 210 (Q): CB 28.011 28.011 26.880 1.131 RESID 210 (Q): H 8.060 8.060 8.476 -0.416 RESID 211 (E): N 121.114 121.114 112.891 8.223 RESID 211 (E): HA 4.187 4.187 3.864 0.323 RESID 211 (E): C 175.741 175.741 175.108 0.633 RESID 211 (E): CA 56.300 56.300 57.705 -1.405 RESID 211 (E): CB 28.913 28.913 28.106 0.807 RESID 211 (E): H 8.519 8.519 8.713 -0.194 N HA C CA CB H RESID 4 (M): 5.876 -0.447 1.103 -1.415 -4.602 -0.023 RESID 5 (S): 1.888 -0.543 -1.111 -2.101 -1.950 -0.328 RESID 6 (Q): 2.218 -0.028 -0.611 -1.017 0.286 -0.092 RESID 7 (S): 1.109 0.127 -0.488 -3.128 -1.464 -0.319 RESID 8 (N): -1.534 -0.386 -0.133 -2.097 -1.894 -0.267 RESID 9 (R): -0.204 -0.185 -1.436 -0.325 2.089 -0.653 RESID 10 (E): -3.343 -0.248 0.876 -0.111 -0.571 0.312 RESID 11 (L): -1.464 0.195 -0.602 -1.029 -2.048 -0.460 RESID 12 (V): -0.808 0.386 -0.703 1.133 -0.434 -0.104 RESID 13 (V): -4.070 0.244 1.043 -1.028 -3.160 0.455 RESID 14 (D): -0.694 -0.613 -1.200 0.520 1.413 -0.631 RESID 15 (F): 0.819 -0.131 0.159 0.681 -0.231 0.190 RESID 16 (L): -4.685 -0.178 -3.413 -0.764 -1.539 1.061 RESID 17 (S): -1.345 -0.467 -0.035 -0.090 -2.451 0.487 RESID 18 (Y): 0.965 -0.132 0.490 -1.603 -2.029 -0.797 RESID 19 (K): 1.845 -0.084 1.040 -2.482 -3.723 0.421 RESID 20 (L): -2.124 -0.215 0.296 0.627 -2.101 0.037 RESID 21 (S): 1.354 0.061 1.332 -1.613 -0.746 -0.413 RESID 22 (Q): 1.192 -0.190 0.247 -0.612 -1.336 -0.155 RESID 23 (K): 0.615 0.031 -1.129 -2.708 -2.219 -0.539 RESID 24 (G): -1.056 ----- -1.326 -0.423 ----- -0.177 RESID 25 (Y): 1.957 0.354 0.828 -1.895 1.345 -0.772 RESID 26 (S): 3.509 -0.630 -0.362 -1.740 -0.660 0.197 RESID 27 (W): 6.584 -0.313 0.020 0.221 2.327 0.017 RESID 28 (S): 0.151 -0.059 1.887 -2.195 -1.417 -0.180 RESID 29 (Q): -1.824 -0.003 1.411 -2.481 -1.470 -0.510 RESID 30 (F): -4.799 0.459 -1.424 -3.638 -1.041 -1.168 RESID 31 (S): 0.060 0.108 -1.575 -3.194 -0.181 -0.141 RESID 32 (D): 5.042 -0.201 0.045 -0.973 -3.841 0.347 RESID 33 (V): 0.560 0.110 0.469 -2.029 2.064 -0.106 RESID 34 (E): 4.302 -0.528 0.600 -1.366 -0.895 -0.032 RESID 35 (E): 2.488 -0.320 -1.224 -0.532 -2.437 -0.806 RESID 36 (N): 0.030 -0.374 1.536 -0.998 -2.344 0.332 RESID 37 (R): -0.244 0.023 -0.475 -1.521 -1.064 0.014 RESID 38 (T): 3.049 -0.115 -0.307 0.192 -1.260 -0.092 RESID 39 (E): 2.765 0.049 0.274 -1.667 -1.291 0.214 RESID 40 (A): 2.474 -0.852 ----- -1.977 -2.974 -0.313 RESID 42 (E): 1.575 -0.528 -1.327 0.448 -2.089 -0.066 RESID 43 (G): 0.823 ----- -0.550 -0.610 ----- -0.282 RESID 44 (T): -1.930 0.216 0.798 -0.580 -0.124 -0.249 RESID 45 (E): -3.088 -0.083 0.740 0.044 0.139 -0.297 RESID 46 (S): -0.533 -0.374 1.219 0.012 -0.863 -0.043 RESID 47 (E): 2.397 ----- 0.683 -0.680 -2.126 0.054 RESID 48 (M): 4.106 -0.073 0.510 -0.777 -2.325 -0.152 RESID 49 (E): 3.134 -0.587 -0.388 0.791 -0.989 0.102 RESID 50 (T): 1.496 0.177 ----- -3.111 -1.352 0.480 RESID 52 (S): 3.397 -0.187 0.322 -1.129 -0.408 0.281 RESID 53 (A): 2.805 -0.520 0.008 -0.419 -2.975 -0.080 RESID 54 (I): 1.141 0.386 1.057 -0.241 1.707 -0.608 RESID 55 (N): 3.709 -0.194 -0.634 -1.492 -2.122 -0.190 RESID 56 (G): -0.171 ----- -1.235 -0.422 ----- -0.075 RESID 57 (N): -0.479 -0.130 ----- -2.220 -1.801 0.280 RESID 59 (S): -2.114 -0.524 -0.462 -0.155 -2.582 -0.323 RESID 60 (W): 0.069 -0.233 1.934 -1.602 -0.264 -1.069 RESID 61 (H): 13.013 -0.314 2.485 -1.511 0.282 -0.747 RESID 62 (L): 4.775 0.148 1.794 -0.552 -1.317 0.692 RESID 63 (A): 1.259 0.042 3.666 -1.648 0.220 0.187 RESID 64 (D): -2.451 -0.435 -0.892 -0.897 -1.734 -0.228 RESID 65 (S): -0.696 -0.111 ----- -1.780 -1.307 0.018 RESID 67 (A): -4.936 -0.213 0.257 -0.788 -2.647 0.070 RESID 68 (V): -1.126 0.007 ----- -1.475 1.620 -0.488 RESID 69 (N): 0.372 -0.634 -0.749 -1.383 -1.567 -0.098 RESID 70 (G): -0.601 ----- 3.714 -0.909 ----- -0.160 RESID 71 (A): 1.156 -0.446 -0.736 0.217 -3.479 -0.097 RESID 72 (T): -3.633 -0.223 0.403 0.518 -1.097 -0.172 RESID 73 (G): 2.187 ----- 3.320 -0.328 ----- -0.083 RESID 74 (H): 0.824 -0.509 3.361 2.252 -1.742 -0.595 RESID 75 (S): 0.292 -0.504 -0.554 2.434 -1.744 -0.149 RESID 76 (S): -1.029 -0.115 2.320 0.124 -2.275 -0.434 RESID 77 (S): 2.735 -0.178 1.532 -1.176 -0.174 0.012 RESID 78 (L): 2.571 -0.552 1.437 0.490 -3.166 0.592 RESID 79 (D): -2.123 -0.575 0.733 -0.721 0.045 -0.460 RESID 80 (A): -1.490 -0.229 -2.261 0.105 -2.864 0.468 RESID 81 (R): -1.504 -0.467 0.607 3.783 0.785 -0.429 RESID 82 (E): 1.879 -0.584 0.192 0.211 -1.983 0.010 RESID 83 (V): 2.221 0.360 1.937 -1.993 -2.563 0.240 RESID 84 (I): 2.716 -0.567 ----- -1.022 -1.904 0.149 RESID 86 (M): 6.112 -0.704 -0.320 1.214 -1.056 -0.091 RESID 87 (A): 4.931 -0.057 ----- -2.247 -3.241 0.662 RESID 88 (A): -1.984 -0.044 3.645 0.163 -1.175 -0.182 RESID 89 (V): -6.751 0.105 -0.895 -2.856 -0.873 0.044 RESID 90 (K): 1.967 0.180 -1.862 -3.057 -2.917 0.018 RESID 91 (Q): 0.881 -0.263 -3.586 0.947 -2.762 0.403 RESID 92 (A): -5.006 -0.224 0.279 -0.928 -1.899 -0.970 RESID 93 (L): 0.572 0.056 0.441 0.432 -1.486 0.350 RESID 94 (R): -1.846 -0.206 0.158 -0.439 -1.938 0.340 RESID 95 (E): -2.287 -0.218 0.915 -0.749 -1.350 -0.399 RESID 96 (A): 1.316 -0.345 1.475 -0.373 -0.812 0.823 RESID 97 (G): 2.168 ----- -1.029 -0.643 ----- 0.873 RESID 98 (D): -0.780 -0.321 0.110 -0.303 -1.997 -0.586 RESID 99 (E): 1.083 0.043 -0.512 -4.006 -1.421 0.244 RESID 100 (F): 3.705 -0.458 1.630 -2.904 -7.548 0.813 RESID 101 (E): -3.469 -0.360 -1.478 -2.099 -1.764 -0.541 RESID 102 (L): -2.967 -0.268 ----- 0.595 -0.988 -0.577 RESID 103 (R): -4.896 0.401 -0.356 -0.412 1.475 -0.710 RESID 104 (Y): 2.395 ----- -0.582 -1.018 -2.312 0.472 RESID 105 (R): -2.528 -0.228 -1.176 -0.899 -2.331 -0.716 RESID 106 (R): 0.467 -0.239 2.235 -2.749 -2.646 0.388 RESID 107 (A): -0.916 -0.571 -0.990 2.949 -2.131 0.366 RESID 108 (F): 0.796 -0.330 -1.040 -2.220 0.381 0.199 RESID 109 (S): 0.192 -0.465 1.021 -2.161 ----- -0.699 RESID 110 (D): -3.195 -0.140 -0.249 -0.112 -2.867 -0.279 RESID 111 (L): 0.062 0.003 -0.625 -0.290 -0.858 -0.342 RESID 112 (T): -5.187 0.201 1.412 -2.093 -1.297 0.637 RESID 113 (S): 0.736 -0.075 -1.327 -0.951 -0.590 -0.096 RESID 114 (Q): -2.659 -0.359 -0.820 -1.908 -1.099 0.254 RESID 115 (L): -0.329 -0.566 0.071 0.888 0.884 -0.773 RESID 116 (H): 1.943 -0.243 -1.356 -0.770 -1.847 0.068 RESID 117 (I): 4.001 0.053 1.031 -0.778 -0.017 1.032 RESID 118 (T): -4.197 -0.468 ----- -0.845 -6.161 0.323 RESID 120 (G): -2.404 ----- 4.994 -0.883 ----- 0.051 RESID 121 (T): -3.869 -0.311 2.974 -2.560 -4.349 -0.364 RESID 122 (A): -3.580 -0.092 -0.856 -2.263 0.363 -0.079 RESID 123 (Y): 1.638 0.586 -1.701 -2.559 -1.780 0.465 RESID 124 (Q): -2.696 -0.179 -0.758 -0.667 -1.683 0.222 RESID 125 (S): -2.636 -0.231 3.003 -0.991 -1.963 -0.375 RESID 126 (F): -8.754 0.208 -2.365 0.233 -1.676 -2.173 RESID 127 (E): 0.096 -0.106 -1.950 -1.192 -0.257 -0.049 RESID 128 (Q): -3.801 -0.316 -0.340 -0.628 -1.632 -0.225 RESID 129 (V): 0.931 -0.082 -0.148 -0.908 -0.284 -0.708 RESID 130 (V): -1.413 0.380 -0.235 -6.620 -0.538 0.413 RESID 131 (N): -1.215 -0.118 2.404 -1.952 -2.454 0.050 RESID 132 (E): 0.062 -0.314 -0.404 -0.784 -2.651 -0.273 RESID 133 (L): 0.424 -0.247 -0.075 -0.551 -2.445 -0.361 RESID 134 (F): -3.485 -0.713 0.330 -0.221 -1.754 -1.409 RESID 135 (R): 3.716 -0.338 0.151 0.353 -2.223 -0.444 RESID 136 (D): 2.126 0.060 -0.277 -0.549 -2.510 0.411 RESID 137 (G): 1.710 ----- 0.359 -1.244 ----- -0.108 RESID 138 (V): -1.848 0.107 -0.098 0.910 -0.755 0.516 RESID 139 (N): -7.660 -0.920 -0.614 -0.947 -1.162 -1.606 RESID 140 (W): -2.792 0.018 -0.349 -0.129 0.949 -0.421 RESID 141 (G): -0.720 ----- 0.933 -0.381 ----- -0.235 RESID 142 (R): 0.753 -0.252 -0.883 0.167 -0.039 0.541 RESID 143 (I): -0.567 -0.238 -0.592 1.126 -1.710 -0.898 RESID 144 (V): 1.583 0.426 -0.452 1.129 -0.405 0.186 RESID 145 (A): -2.341 -0.019 -1.135 -0.930 -1.115 -0.028 RESID 146 (F): -0.577 0.293 -0.107 -0.147 -1.300 -0.339 RESID 147 (F): 2.675 -0.201 -0.494 -2.044 1.371 -0.454 RESID 148 (S): -0.863 -0.033 1.123 1.573 -0.929 0.927 RESID 149 (F): 4.879 -0.617 -2.075 0.709 -1.016 1.492 RESID 150 (G): -0.534 ----- 0.770 1.160 ----- 0.018 RESID 151 (G): -0.872 ----- -0.897 1.737 ----- 0.666 RESID 152 (A): -0.160 -0.408 -0.414 -0.087 -1.914 -0.269 RESID 153 (L): 0.116 -0.243 1.370 -2.548 -2.029 0.519 RESID 154 (C): 1.476 -0.016 ----- 2.097 -0.383 0.145 RESID 155 (V): -2.369 0.051 -1.226 -0.226 -0.410 0.146 RESID 156 (E): -0.932 -0.069 -0.760 -0.752 -2.189 0.061 RESID 157 (S): -3.336 ----- -1.493 0.456 -2.389 0.125 RESID 158 (V): -1.557 -0.000 2.415 -0.909 -2.493 -1.107 RESID 159 (D): 6.727 -0.265 0.803 0.822 0.031 0.241 RESID 160 (K): -1.989 -0.079 -2.368 -2.722 -3.720 0.256 RESID 161 (E): -0.985 -0.525 -0.239 -0.181 -6.567 -0.212 RESID 162 (M): 1.176 0.122 1.445 -7.233 -0.314 -0.409 RESID 163 (Q): 0.767 -0.195 -0.986 1.005 -2.253 0.496 RESID 164 (V): 0.715 0.116 -1.364 -2.367 -1.337 -0.278 RESID 165 (L): 7.746 -0.794 -3.309 -0.872 -1.425 -0.049 RESID 166 (V): -3.248 0.196 -0.668 -0.586 -1.415 -1.085 RESID 167 (S): -3.539 ----- 0.478 -0.808 -1.380 0.267 RESID 168 (R): 1.084 0.214 -2.633 -0.631 -2.198 -0.967 RESID 169 (I): 1.215 0.406 0.461 -0.477 -0.473 -0.465 RESID 170 (A): -2.351 0.128 0.436 -0.783 -1.237 -0.042 RESID 171 (A): -2.026 0.009 1.236 -0.345 -1.411 0.114 RESID 172 (W): 3.364 0.258 -0.720 -1.664 -1.490 1.423 RESID 173 (M): -2.566 -0.361 -2.202 0.546 -3.785 0.709 RESID 174 (A): -0.187 -0.010 -0.822 -0.598 -1.403 0.123 RESID 175 (T): 0.314 0.011 -1.840 -0.894 -1.064 0.252 RESID 176 (Y): 0.657 -0.226 1.960 0.796 -0.978 0.836 RESID 177 (L): -1.205 -0.378 -0.518 -0.632 -1.105 -0.144 RESID 178 (N): 2.344 -0.276 -1.163 0.264 -0.541 0.295 RESID 179 (D): -2.846 0.303 0.229 -1.061 -1.759 0.881 RESID 180 (H): -2.787 -0.411 -1.341 -1.846 -3.376 0.531 RESID 181 (L): -3.814 -0.225 -1.893 -2.320 0.080 -1.461 RESID 182 (E): -0.146 -0.174 ----- -0.577 -1.792 0.370 RESID 184 (W): -1.898 ----- 0.201 5.625 -0.439 -0.228 RESID 185 (I): 3.263 0.113 -0.207 0.157 -1.788 -0.259 RESID 186 (Q): -2.573 -0.075 1.099 -1.288 -1.948 0.554 RESID 187 (E): 4.195 -0.408 0.183 -0.219 -1.486 -0.560 RESID 188 (N): 3.068 -0.533 -0.915 0.851 -2.470 -0.369 RESID 189 (G): -3.298 ----- 1.390 -0.727 ----- -0.114 RESID 190 (G): -3.436 ----- -2.775 -2.153 ----- 0.478 RESID 191 (W): -1.492 -0.077 1.202 0.060 0.285 1.074 RESID 192 (D): -0.166 -0.323 1.089 0.062 -1.000 -0.073 RESID 193 (T): -0.022 0.081 -0.803 0.047 -1.826 -0.261 RESID 194 (F): -0.672 -0.130 0.199 0.436 -2.664 -1.995 RESID 195 (V): -2.438 0.156 0.126 0.502 -1.104 -0.152 RESID 196 (E): 3.045 -0.285 0.897 1.630 -1.613 -0.493 RESID 197 (L): 0.339 -0.305 0.970 -0.118 1.915 -0.415 RESID 198 (Y): -3.337 -0.146 -0.256 -1.944 -1.295 -0.418 RESID 199 (G): 3.974 ----- -1.045 -0.759 ----- 0.270 RESID 200 (N): 0.412 0.119 1.657 -1.370 -0.285 0.045 RESID 201 (N): 2.835 -0.328 0.476 3.328 -1.534 0.260 RESID 202 (A): 1.039 -0.046 1.004 -1.873 -1.949 -0.222 RESID 203 (A): 4.820 -0.167 1.843 -0.305 -1.355 0.224 RESID 204 (A): 0.839 -0.617 1.062 0.305 -1.914 -0.044 RESID 205 (E): -2.092 0.077 -1.342 -2.552 -0.871 -0.565 RESID 206 (S): 2.738 -0.322 -1.369 -1.134 -1.104 -0.380 RESID 207 (R): 0.266 -0.026 -0.712 -2.120 -2.037 0.204 RESID 208 (K): 4.173 -0.266 0.921 0.247 -1.731 -0.057 RESID 209 (G): 0.883 ----- -1.127 -1.038 ----- 0.344 RESID 210 (Q): 1.999 0.164 1.805 -1.618 1.131 -0.416 RESID 211 (E): 8.223 0.323 0.633 -1.405 0.807 -0.194 DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 202 Average Difference: -0.112 +/- 2.936 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 211 Average Difference: 0.121 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.394 ppm Count: 190 Average Difference: -0.047 +/- 1.397 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 202 Average Difference: 0.729 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 2.074 ppm Count: 186 Average Difference: 1.346 +/- 1.582 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 202 Average Difference: 0.076 +/- 0.538 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 123.440 -6.151 RESID 2 (H): CA 56.562 56.562 57.261 -0.699 RESID 2 (H): CB 38.023 38.023 29.668 8.355 RESID 2 (H): H 7.364 7.364 8.564 -1.200 RESID 4 (M): N 119.272 119.272 121.618 -2.346 RESID 4 (M): HA 4.120 4.120 4.144 -0.024 RESID 4 (M): C 176.438 176.438 174.437 2.001 RESID 4 (M): CA 55.341 55.341 57.323 -1.982 RESID 4 (M): CB 29.313 29.313 32.023 -2.710 RESID 4 (M): H 8.114 8.114 8.706 -0.592 RESID 5 (S): N 116.171 116.171 112.250 3.921 RESID 5 (S): HA 4.169 4.169 4.641 -0.472 RESID 5 (S): C 174.320 174.320 174.461 -0.141 RESID 5 (S): CA 57.898 57.898 58.623 -0.725 RESID 5 (S): CB 62.533 62.533 64.259 -1.726 RESID 5 (S): H 8.224 8.224 8.371 -0.147 RESID 6 (Q): N 122.317 122.317 118.939 3.378 RESID 6 (Q): HA 4.224 4.224 4.306 -0.082 RESID 6 (Q): C 176.418 176.418 175.602 0.816 RESID 6 (Q): CA 55.900 55.900 56.508 -0.608 RESID 6 (Q): CB 28.810 28.810 29.346 -0.536 RESID 6 (Q): H 8.333 8.333 8.433 -0.100 RESID 7 (S): N 116.584 116.584 116.371 0.213 RESID 7 (S): HA 4.292 4.292 4.061 0.231 RESID 7 (S): C 175.441 175.441 175.903 -0.462 RESID 7 (S): CA 57.681 57.681 62.159 -4.478 RESID 7 (S): CB 61.916 61.916 63.142 -1.226 RESID 7 (S): H 8.221 8.221 8.611 -0.390 RESID 8 (N): N 119.382 119.382 119.275 0.107 RESID 8 (N): HA 4.508 4.508 4.398 0.110 RESID 8 (N): C 177.259 177.259 177.127 0.132 RESID 8 (N): CA 55.284 55.284 56.065 -0.781 RESID 8 (N): CB 36.664 36.664 38.795 -2.131 RESID 8 (N): H 8.388 8.388 8.771 -0.383 RESID 9 (R): N 119.216 119.216 120.337 -1.121 RESID 9 (R): HA 3.865 3.865 3.965 -0.100 RESID 9 (R): C 176.817 176.817 178.271 -1.454 RESID 9 (R): CA 58.879 58.879 59.808 -0.929 RESID 9 (R): CB 31.310 31.310 30.207 1.103 RESID 9 (R): H 7.814 7.814 8.439 -0.625 RESID 10 (E): N 117.009 117.009 118.449 -1.440 RESID 10 (E): HA 3.833 3.833 4.122 -0.289 RESID 10 (E): C 179.475 179.475 178.957 0.518 RESID 10 (E): CA 58.800 58.800 58.976 -0.176 RESID 10 (E): CB 28.993 28.993 29.590 -0.597 RESID 10 (E): H 7.959 7.959 8.224 -0.265 RESID 11 (L): N 119.956 119.956 121.628 -1.672 RESID 11 (L): HA 4.132 4.132 4.058 0.074 RESID 11 (L): C 178.096 178.096 178.148 -0.052 RESID 11 (L): CA 57.201 57.201 57.861 -0.660 RESID 11 (L): CB 39.918 39.918 41.712 -1.794 RESID 11 (L): H 7.806 7.806 8.216 -0.410 RESID 12 (V): N 117.702 117.702 118.654 -0.952 RESID 12 (V): HA 3.667 3.667 3.602 0.065 RESID 12 (V): C 176.997 176.997 177.723 -0.726 RESID 12 (V): CA 67.088 67.088 66.366 0.722 RESID 12 (V): CB 30.968 30.968 32.262 -1.294 RESID 12 (V): H 7.690 7.690 8.150 -0.460 RESID 13 (V): N 116.390 116.390 116.284 0.106 RESID 13 (V): HA 3.779 3.779 3.829 -0.050 RESID 13 (V): C 178.416 178.416 177.626 0.790 RESID 13 (V): CA 65.912 65.912 65.804 0.108 RESID 13 (V): CB 28.593 28.593 30.556 -1.963 RESID 13 (V): H 8.238 8.238 7.394 0.844 RESID 14 (D): N 120.318 120.318 122.167 -1.849 RESID 14 (D): HA 3.872 3.872 4.613 -0.741 RESID 14 (D): C 177.040 177.040 178.526 -1.486 RESID 14 (D): CA 57.978 57.978 58.015 -0.037 RESID 14 (D): CB 42.258 42.258 41.133 1.125 RESID 14 (D): H 7.954 7.954 7.763 0.191 RESID 15 (F): N 119.817 119.817 119.491 0.326 RESID 15 (F): HA 4.150 4.150 4.214 -0.064 RESID 15 (F): C 177.876 177.876 178.071 -0.195 RESID 15 (F): CA 62.475 62.475 61.366 1.109 RESID 15 (F): CB 38.582 38.582 38.506 0.076 RESID 15 (F): H 8.293 8.293 8.682 -0.389 RESID 16 (L): N 116.294 116.294 121.151 -4.857 RESID 16 (L): HA 3.816 3.816 3.813 0.003 RESID 16 (L): C 175.618 175.618 178.771 -3.153 RESID 16 (L): CA 57.578 57.578 58.546 -0.968 RESID 16 (L): CB 40.340 40.340 41.615 -1.275 RESID 16 (L): H 8.736 8.736 7.887 0.849 RESID 17 (S): N 113.580 113.580 114.175 -0.595 RESID 17 (S): HA 3.771 3.771 4.106 -0.335 RESID 17 (S): C 176.980 176.980 176.854 0.126 RESID 17 (S): CA 61.654 61.654 61.850 -0.196 RESID 17 (S): CB 60.854 60.854 63.305 -2.451 RESID 17 (S): H 8.352 8.352 7.855 0.497 RESID 18 (Y): N 124.508 124.508 122.544 1.964 RESID 18 (Y): HA 4.184 4.184 4.125 0.059 RESID 18 (Y): C 177.996 177.996 176.925 1.071 RESID 18 (Y): CA 59.279 59.279 62.364 -3.085 RESID 18 (Y): CB 36.345 36.345 38.602 -2.257 RESID 18 (Y): H 8.192 8.192 8.928 -0.736 RESID 19 (K): N 119.766 119.766 119.381 0.385 RESID 19 (K): HA 3.742 3.742 3.969 -0.227 RESID 19 (K): C 179.974 179.974 179.292 0.682 RESID 19 (K): CA 56.083 56.083 59.592 -3.509 RESID 19 (K): CB 28.650 28.650 32.313 -3.663 RESID 19 (K): H 8.224 8.224 7.838 0.386 RESID 20 (L): N 118.032 118.032 119.810 -1.778 RESID 20 (L): HA 3.968 3.968 4.189 -0.221 RESID 20 (L): C 179.654 179.654 179.339 0.315 RESID 20 (L): CA 57.978 57.978 58.465 -0.487 RESID 20 (L): CB 39.438 39.438 41.486 -2.048 RESID 20 (L): H 8.538 8.538 8.789 -0.251 RESID 21 (S): N 117.253 117.253 114.225 3.028 RESID 21 (S): HA 4.292 4.292 4.228 0.064 RESID 21 (S): C 178.356 178.356 176.592 1.764 RESID 21 (S): CA 60.375 60.375 61.115 -0.740 RESID 21 (S): CB 61.836 61.836 63.116 -1.280 RESID 21 (S): H 8.265 8.265 8.235 0.030 RESID 22 (Q): N 122.555 122.555 120.148 2.407 RESID 22 (Q): HA 3.806 3.806 3.937 -0.131 RESID 22 (Q): C 176.997 176.997 176.700 0.297 RESID 22 (Q): CA 57.578 57.578 58.551 -0.973 RESID 22 (Q): CB 27.132 27.132 29.145 -2.014 RESID 22 (Q): H 7.614 7.614 8.131 -0.517 RESID 23 (K): N 116.070 116.070 114.045 2.025 RESID 23 (K): HA 4.238 4.238 4.496 -0.258 RESID 23 (K): C 175.419 175.419 176.027 -0.608 RESID 23 (K): CA 52.943 52.943 56.084 -3.141 RESID 23 (K): CB 31.048 31.048 34.345 -3.297 RESID 23 (K): H 7.149 7.149 7.978 -0.829 RESID 24 (G): N 105.373 105.373 108.860 -3.487 RESID 24 (G): C 173.680 173.680 175.238 -1.558 RESID 24 (G): CA 44.313 44.313 46.620 -2.307 RESID 24 (G): H 7.510 7.510 8.632 -1.122 RESID 25 (Y): N 119.630 119.630 118.945 0.685 RESID 25 (Y): HA 4.447 4.447 4.101 0.346 RESID 25 (Y): C 174.779 174.779 173.705 1.074 RESID 25 (Y): CA 57.761 57.761 59.596 -1.835 RESID 25 (Y): CB 39.301 39.301 36.914 2.387 RESID 25 (Y): H 7.811 7.811 8.261 -0.450 RESID 26 (S): N 115.692 115.692 108.350 7.342 RESID 26 (S): HA 4.184 4.184 4.408 -0.224 RESID 26 (S): C 173.860 173.860 175.715 -1.855 RESID 26 (S): CA 56.083 56.083 58.035 -1.952 RESID 26 (S): CB 63.275 63.275 62.663 0.612 RESID 26 (S): H 8.465 8.465 7.722 0.743 RESID 27 (W): N 126.635 126.635 124.427 2.208 RESID 27 (W): HA 4.211 4.211 4.335 -0.124 RESID 27 (W): C 176.278 176.278 178.360 -2.082 RESID 27 (W): CA 58.400 58.400 60.380 -1.980 RESID 27 (W): CB 29.210 29.210 29.711 -0.501 RESID 27 (W): H 8.784 8.784 7.490 1.294 RESID 28 (S): N 113.615 113.615 112.027 1.588 RESID 28 (S): HA 4.238 4.238 4.430 -0.192 RESID 28 (S): C 177.719 177.719 176.267 1.452 RESID 28 (S): CA 58.640 58.640 60.699 -2.059 RESID 28 (S): CB 61.996 61.996 63.461 -1.465 RESID 28 (S): H 8.060 8.060 8.177 -0.117 RESID 29 (Q): N 119.782 119.782 122.699 -2.917 RESID 29 (Q): HA 4.147 4.147 4.149 -0.003 RESID 29 (Q): C 179.435 179.435 177.414 2.021 RESID 29 (Q): CA 56.379 56.379 58.577 -2.198 RESID 29 (Q): CB 27.235 27.235 28.634 -1.399 RESID 29 (Q): H 7.335 7.335 7.620 -0.285 RESID 30 (F): N 114.022 114.022 117.849 -3.827 RESID 30 (F): HA 4.633 4.633 4.556 0.077 RESID 30 (F): C 175.141 175.141 177.062 -1.921 RESID 30 (F): CA 56.163 56.163 59.039 -2.876 RESID 30 (F): CB 37.840 37.840 39.978 -2.138 RESID 30 (F): H 6.758 6.758 8.017 -1.259 RESID 31 (S): N 114.591 114.591 114.246 0.345 RESID 31 (S): HA 4.238 4.238 4.310 -0.072 RESID 31 (S): C 173.660 173.660 174.486 -0.826 RESID 31 (S): CA 57.841 57.841 59.303 -1.462 RESID 31 (S): CB 63.275 63.275 63.992 -0.717 RESID 31 (S): H 7.464 7.464 7.923 -0.459 RESID 32 (D): N 122.131 122.131 119.276 2.855 RESID 32 (D): HA 4.466 4.466 4.397 0.069 RESID 32 (D): C 175.938 175.938 176.679 -0.741 RESID 32 (D): CA 53.446 53.446 54.902 -1.456 RESID 32 (D): CB 39.701 39.701 39.661 0.040 RESID 32 (D): H 8.223 8.223 7.897 0.326 RESID 33 (V): N 118.757 118.757 118.356 0.401 RESID 33 (V): HA 3.860 3.860 3.854 0.006 RESID 33 (V): C 176.001 176.001 177.317 -1.316 RESID 33 (V): CA 61.574 61.574 64.135 -2.561 RESID 33 (V): CB 31.310 31.310 32.227 -0.917 RESID 33 (V): H 7.819 7.819 7.582 0.237 RESID 34 (E): N 123.761 123.761 117.707 6.054 RESID 34 (E): HA 3.919 3.919 3.916 0.003 RESID 34 (E): C 176.340 176.340 174.830 1.510 RESID 34 (E): CA 55.523 55.523 57.282 -1.759 RESID 34 (E): CB 28.993 28.993 28.867 0.126 RESID 34 (E): H 8.310 8.310 8.297 0.013 RESID 35 (E): N 121.432 121.432 125.920 -4.488 RESID 35 (E): HA 4.224 4.224 4.555 -0.331 RESID 35 (E): C 175.838 175.838 174.821 1.017 RESID 35 (E): CA 56.163 56.163 55.748 0.415 RESID 35 (E): CB 28.913 28.913 30.243 -1.330 RESID 35 (E): H 8.026 8.026 8.460 -0.434 RESID 36 (N): N 119.135 119.135 123.281 -4.146 RESID 36 (N): HA 4.481 4.481 4.889 -0.408 RESID 36 (N): C 174.719 174.719 175.998 -1.279 RESID 36 (N): CA 52.704 52.704 53.609 -0.905 RESID 36 (N): CB 37.680 37.680 39.461 -1.781 RESID 36 (N): H 8.364 8.364 8.637 -0.273 RESID 37 (R): N 121.686 121.686 123.660 -1.974 RESID 37 (R): HA 4.410 4.410 4.220 0.190 RESID 37 (R): C 176.158 176.158 176.684 -0.526 RESID 37 (R): CA 55.261 55.261 57.962 -2.701 RESID 37 (R): CB 29.290 29.290 30.647 -1.357 RESID 37 (R): H 8.192 8.192 8.728 -0.536 RESID 38 (T): N 115.736 115.736 112.330 3.406 RESID 38 (T): HA 4.206 4.206 4.316 -0.110 RESID 38 (T): C 174.120 174.120 172.955 1.165 RESID 38 (T): CA 61.254 61.254 62.003 -0.749 RESID 38 (T): CB 68.686 68.686 68.403 0.283 RESID 38 (T): H 8.167 8.167 8.003 0.164 RESID 39 (E): N 123.072 123.072 124.835 -1.763 RESID 39 (E): HA 4.103 4.103 4.117 -0.014 RESID 39 (E): C 175.359 175.359 176.410 -1.051 RESID 39 (E): CA 55.341 55.341 57.208 -1.867 RESID 39 (E): CB 29.050 29.050 29.884 -0.834 RESID 39 (E): H 8.292 8.292 8.546 -0.254 RESID 40 (A): N 126.162 126.162 129.596 -3.434 RESID 40 (A): HA 4.169 4.169 4.249 -0.080 RESID 40 (A): CA 49.587 49.587 51.032 -1.445 RESID 40 (A): CB 16.824 16.824 18.516 -1.692 RESID 40 (A): H 8.253 8.253 8.276 -0.023 RESID 42 (E): N 121.009 121.009 120.132 0.877 RESID 42 (E): HA 4.049 4.049 4.236 -0.187 RESID 42 (E): C 176.857 176.857 176.905 -0.048 RESID 42 (E): CA 56.322 56.322 57.664 -1.342 RESID 42 (E): CB 29.233 29.233 30.214 -0.981 RESID 42 (E): H 8.447 8.447 8.538 -0.091 RESID 43 (G): N 110.039 110.039 107.863 2.176 RESID 43 (G): C 174.180 174.180 172.716 1.464 RESID 43 (G): CA 44.496 44.496 44.595 -0.099 RESID 43 (G): H 8.406 8.406 7.754 0.652 RESID 44 (T): N 113.014 113.014 114.730 -1.716 RESID 44 (T): HA 4.130 4.130 4.639 -0.509 RESID 44 (T): C 174.599 174.599 174.493 0.106 RESID 44 (T): CA 61.174 61.174 61.964 -0.790 RESID 44 (T): CB 68.766 68.766 69.944 -1.178 RESID 44 (T): H 7.952 7.952 7.982 -0.030 RESID 45 (E): N 122.904 122.904 123.848 -0.944 RESID 45 (E): HA 4.157 4.157 4.400 -0.243 RESID 45 (E): C 177.119 177.119 177.310 -0.191 RESID 45 (E): CA 56.140 56.140 57.928 -1.788 RESID 45 (E): CB 28.571 28.571 30.014 -1.443 RESID 45 (E): H 8.524 8.524 8.693 -0.169 RESID 46 (S): N 115.236 115.236 113.611 1.625 RESID 46 (S): HA 4.120 4.120 4.458 -0.338 RESID 46 (S): C 176.320 176.320 175.301 1.019 RESID 46 (S): CA 58.240 58.240 58.966 -0.726 RESID 46 (S): CB 62.236 62.236 63.552 -1.316 RESID 46 (S): H 8.053 8.053 7.888 0.165 RESID 47 (E): N 122.899 122.899 120.431 2.468 RESID 47 (E): C 177.319 177.319 176.454 0.865 RESID 47 (E): CA 56.882 56.882 58.050 -1.168 RESID 47 (E): CB 27.155 27.155 30.444 -3.289 RESID 47 (E): H 8.455 8.455 8.277 0.178 RESID 48 (M): N 119.852 119.852 111.910 7.942 RESID 48 (M): HA 4.076 4.076 4.561 -0.485 RESID 48 (M): C 176.280 176.280 174.875 1.405 RESID 48 (M): CA 55.204 55.204 56.031 -0.827 RESID 48 (M): CB 28.993 28.993 34.438 -5.445 RESID 48 (M): H 8.112 8.112 7.630 0.482 RESID 49 (E): N 121.542 121.542 117.650 3.892 RESID 49 (E): HA 4.049 4.049 4.448 -0.399 RESID 49 (E): C 175.978 175.978 175.812 0.166 RESID 49 (E): CA 55.843 55.843 56.548 -0.705 RESID 49 (E): CB 28.970 28.970 30.859 -1.889 RESID 49 (E): H 8.318 8.318 8.138 0.180 RESID 50 (T): N 117.711 117.711 114.175 3.536 RESID 50 (T): HA 4.400 4.400 4.796 -0.396 RESID 50 (T): CA 58.959 58.959 59.092 -0.133 RESID 50 (T): CB 68.606 68.606 69.125 -0.519 RESID 50 (T): H 8.161 8.161 7.753 0.408 RESID 52 (S): N 115.578 115.578 111.257 4.321 RESID 52 (S): HA 4.206 4.206 4.410 -0.204 RESID 52 (S): C 174.200 174.200 173.601 0.599 RESID 52 (S): CA 57.818 57.818 58.493 -0.675 RESID 52 (S): CB 62.613 62.613 63.315 -0.702 RESID 52 (S): H 8.273 8.273 7.712 0.561 RESID 53 (A): N 125.481 125.481 123.252 2.229 RESID 53 (A): HA 4.130 4.130 4.754 -0.624 RESID 53 (A): C 177.676 177.676 177.231 0.445 RESID 53 (A): CA 51.665 51.665 52.416 -0.751 RESID 53 (A): CB 17.783 17.783 19.454 -1.671 RESID 53 (A): H 8.198 8.198 8.242 -0.044 RESID 54 (I): N 118.559 118.559 116.249 2.310 RESID 54 (I): HA 4.002 4.002 3.833 0.169 RESID 54 (I): C 175.861 175.861 174.922 0.939 RESID 54 (I): CA 61.494 61.494 62.882 -1.388 RESID 54 (I): CB 37.304 37.304 36.412 0.892 RESID 54 (I): H 7.931 7.931 8.219 -0.288 RESID 55 (N): N 121.305 121.305 117.422 3.883 RESID 55 (N): HA 4.603 4.603 4.735 -0.132 RESID 55 (N): C 175.159 175.159 174.523 0.636 RESID 55 (N): CA 52.646 52.646 53.902 -1.256 RESID 55 (N): CB 37.783 37.783 38.835 -1.052 RESID 55 (N): H 8.354 8.354 7.995 0.359 RESID 56 (G): N 108.575 108.575 109.046 -0.471 RESID 56 (G): C 173.083 173.083 173.014 0.069 RESID 56 (G): CA 44.393 44.393 45.449 -1.056 RESID 56 (G): H 8.135 8.135 8.224 -0.089 RESID 57 (N): N 118.964 118.964 118.572 0.392 RESID 57 (N): HA 4.577 4.577 4.562 0.015 RESID 57 (N): CA 50.249 50.249 52.812 -2.563 RESID 57 (N): CB 36.824 36.824 37.456 -0.632 RESID 57 (N): H 8.023 8.023 8.283 -0.260 RESID 59 (S): N 114.705 114.705 115.947 -1.242 RESID 59 (S): HA 4.130 4.130 4.205 -0.075 RESID 59 (S): C 174.182 174.182 175.115 -0.933 RESID 59 (S): CA 58.217 58.217 60.238 -2.021 RESID 59 (S): CB 62.133 62.133 63.554 -1.421 RESID 59 (S): H 8.199 8.199 8.050 0.149 RESID 60 (W): N 121.696 121.696 117.761 3.935 RESID 60 (W): HA 4.174 4.174 4.418 -0.244 RESID 60 (W): C 177.557 177.557 176.428 1.129 RESID 60 (W): CA 56.482 56.482 57.581 -1.099 RESID 60 (W): CB 28.274 28.274 27.676 0.598 RESID 60 (W): H 7.732 7.732 7.845 -0.113 RESID 61 (H): N 126.461 126.461 118.017 8.444 RESID 61 (H): HA 4.094 4.094 4.553 -0.459 RESID 61 (H): C 177.557 177.557 175.875 1.682 RESID 61 (H): CA 56.379 56.379 56.646 -0.267 RESID 61 (H): CB 30.032 30.032 30.417 -0.385 RESID 61 (H): H 7.869 7.869 8.320 -0.451 RESID 62 (L): N 122.899 122.899 117.608 5.291 RESID 62 (L): HA 4.262 4.262 4.046 0.216 RESID 62 (L): C 176.717 176.717 176.050 0.667 RESID 62 (L): CA 53.982 53.982 55.117 -1.135 RESID 62 (L): CB 40.477 40.477 39.629 0.848 RESID 62 (L): H 7.804 7.804 8.064 -0.260 RESID 63 (A): N 123.773 123.773 121.227 2.546 RESID 63 (A): HA 4.049 4.049 4.119 -0.070 RESID 63 (A): C 179.954 179.954 176.884 3.070 RESID 63 (A): CA 51.448 51.448 53.570 -2.122 RESID 63 (A): CB 17.383 17.383 18.836 -1.453 RESID 63 (A): H 8.087 8.087 7.858 0.229 RESID 64 (D): N 118.510 118.510 117.514 0.996 RESID 64 (D): HA 4.080 4.080 4.604 -0.523 RESID 64 (D): C 175.601 175.601 175.816 -0.215 RESID 64 (D): CA 53.366 53.366 54.234 -0.868 RESID 64 (D): CB 39.941 39.941 41.602 -1.661 RESID 64 (D): H 8.091 8.091 8.560 -0.469 RESID 65 (S): N 116.189 116.189 116.213 -0.024 RESID 65 (S): HA 4.576 4.576 4.841 -0.265 RESID 65 (S): CA 55.443 55.443 56.497 -1.054 RESID 65 (S): CB 62.396 62.396 64.522 -2.126 RESID 65 (S): H 7.978 7.978 7.789 0.189 RESID 67 (A): N 123.399 123.399 124.899 -1.500 RESID 67 (A): HA 4.200 4.200 4.534 -0.334 RESID 67 (A): C 177.579 177.579 177.669 -0.090 RESID 67 (A): CA 51.528 51.528 52.310 -0.782 RESID 67 (A): CB 17.566 17.566 19.331 -1.765 RESID 67 (A): H 8.173 8.173 8.235 -0.062 RESID 68 (V): N 118.835 118.835 120.048 -1.213 RESID 68 (V): HA 3.798 3.798 4.217 -0.419 RESID 68 (V): CA 61.037 61.037 62.921 -1.884 RESID 68 (V): CB 31.310 31.310 31.775 -0.465 RESID 68 (V): H 7.927 7.927 7.937 -0.010 RESID 69 (N): N 121.197 121.197 119.167 2.030 RESID 69 (N): HA 4.026 4.026 4.752 -0.726 RESID 69 (N): C 175.399 175.399 174.620 0.779 RESID 69 (N): CA 52.726 52.726 53.282 -0.556 RESID 69 (N): CB 37.783 37.783 38.613 -0.830 RESID 69 (N): H 8.353 8.353 8.410 -0.057 RESID 70 (G): N 109.223 109.223 108.480 0.743 RESID 70 (G): C 177.057 177.057 174.257 2.800 RESID 70 (G): CA 44.553 44.553 44.858 -0.305 RESID 70 (G): H 8.248 8.248 8.087 0.161 RESID 71 (A): N 123.297 123.297 125.926 -2.629 RESID 71 (A): HA 4.187 4.187 4.234 -0.047 RESID 71 (A): C 175.459 175.459 177.900 -2.441 RESID 71 (A): CA 51.767 51.767 51.739 0.028 RESID 71 (A): CB 17.543 17.543 19.709 -2.166 RESID 71 (A): H 8.065 8.065 8.102 -0.037 RESID 72 (T): N 112.143 112.143 113.750 -1.607 RESID 72 (T): HA 4.228 4.228 4.390 -0.162 RESID 72 (T): C 174.999 174.999 174.690 0.309 RESID 72 (T): CA 61.094 61.094 61.844 -0.750 RESID 72 (T): CB 68.766 68.766 68.978 -0.212 RESID 72 (T): H 8.024 8.024 8.223 -0.199 RESID 73 (G): N 110.365 110.365 114.839 -4.474 RESID 73 (G): C 177.297 177.297 173.124 4.173 RESID 73 (G): CA 44.473 44.473 45.112 -0.639 RESID 73 (G): H 8.235 8.235 8.752 -0.517 RESID 74 (H): N 117.513 117.513 118.894 -1.381 RESID 74 (H): HA 3.771 3.771 4.650 -0.879 RESID 74 (H): C 177.539 177.539 176.352 1.187 RESID 74 (H): CA 58.959 58.959 55.521 3.438 RESID 74 (H): CB 27.155 27.155 30.524 -3.369 RESID 74 (H): H 7.853 7.853 7.763 0.090 RESID 75 (S): N 116.469 116.469 115.474 0.995 RESID 75 (S): HA 4.184 4.184 3.895 0.289 RESID 75 (S): C 174.442 174.442 175.478 -1.036 RESID 75 (S): CA 59.998 59.998 58.335 1.663 RESID 75 (S): CB 62.156 62.156 61.956 0.200 RESID 75 (S): H 8.171 8.171 7.813 0.358 RESID 76 (S): N 117.508 117.508 116.038 1.470 RESID 76 (S): HA 4.400 4.400 4.232 0.168 RESID 76 (S): C 176.360 176.360 174.818 1.542 RESID 76 (S): CA 60.398 60.398 60.568 -0.170 RESID 76 (S): CB 61.676 61.676 63.343 -1.667 RESID 76 (S): H 8.267 8.267 7.892 0.375 RESID 77 (S): N 116.826 116.826 115.141 1.685 RESID 77 (S): HA 4.428 4.428 4.677 -0.249 RESID 77 (S): C 174.420 174.420 173.630 0.790 RESID 77 (S): CA 58.160 58.160 58.019 0.141 RESID 77 (S): CB 62.156 62.156 63.497 -1.341 RESID 77 (S): H 8.221 8.221 8.490 -0.269 RESID 78 (L): N 123.344 123.344 121.645 1.699 RESID 78 (L): HA 4.187 4.187 4.560 -0.373 RESID 78 (L): C 176.960 176.960 174.632 2.328 RESID 78 (L): CA 54.484 54.484 54.998 -0.514 RESID 78 (L): CB 40.877 40.877 45.062 -4.185 RESID 78 (L): H 8.124 8.124 7.474 0.650 RESID 79 (D): N 120.233 120.233 120.122 0.111 RESID 79 (D): HA 4.187 4.187 4.836 -0.649 RESID 79 (D): C 175.698 175.698 174.877 0.821 RESID 79 (D): CA 53.685 53.685 53.806 -0.121 RESID 79 (D): CB 40.260 40.260 40.432 -0.173 RESID 79 (D): H 8.085 8.085 8.519 -0.434 RESID 80 (A): N 124.162 124.162 121.628 2.534 RESID 80 (A): HA 4.243 4.243 4.678 -0.435 RESID 80 (A): C 174.240 174.240 176.492 -2.252 RESID 80 (A): CA 51.745 51.745 51.896 -0.151 RESID 80 (A): CB 17.783 17.783 19.464 -1.681 RESID 80 (A): H 8.021 8.021 8.242 -0.221 RESID 81 (R): N 118.969 118.969 121.228 -2.259 RESID 81 (R): HA 3.784 3.784 4.190 -0.406 RESID 81 (R): C 175.961 175.961 177.171 -1.210 RESID 81 (R): CA 60.398 60.398 56.387 4.011 RESID 81 (R): CB 31.390 31.390 30.509 0.881 RESID 81 (R): H 7.982 7.982 8.225 -0.243 RESID 82 (E): N 121.244 121.244 119.948 1.296 RESID 82 (E): HA 4.133 4.133 4.128 0.005 RESID 82 (E): C 175.858 175.858 177.063 -1.205 RESID 82 (E): CA 55.843 55.843 58.508 -2.665 RESID 82 (E): CB 28.993 28.993 30.151 -1.158 RESID 82 (E): H 8.269 8.269 8.595 -0.326 RESID 83 (V): N 122.640 122.640 116.406 6.234 RESID 83 (V): HA 4.076 4.076 4.297 -0.221 RESID 83 (V): C 176.340 176.340 174.595 1.745 RESID 83 (V): CA 61.197 61.197 61.525 -0.328 RESID 83 (V): CB 29.392 29.392 33.239 -3.847 RESID 83 (V): H 8.659 8.659 7.588 1.071 RESID 84 (I): N 125.570 125.570 120.866 4.704 RESID 84 (I): HA 3.953 3.953 4.627 -0.674 RESID 84 (I): CA 57.738 57.738 58.117 -0.379 RESID 84 (I): CB 37.121 37.121 38.204 -1.083 RESID 84 (I): H 8.296 8.296 8.297 -0.001 RESID 86 (M): N 121.775 121.775 115.395 6.380 RESID 86 (M): HA 4.130 4.130 4.323 -0.193 RESID 86 (M): C 174.882 174.882 177.153 -2.271 RESID 86 (M): CA 55.580 55.580 58.050 -2.470 RESID 86 (M): CB 28.890 28.890 32.202 -3.312 RESID 86 (M): H 8.269 8.269 8.179 0.090 RESID 87 (A): N 124.741 124.741 118.763 5.978 RESID 87 (A): HA 4.160 4.160 4.427 -0.267 RESID 87 (A): CA 49.850 49.850 52.150 -2.300 RESID 87 (A): CB 17.566 17.566 19.775 -2.209 RESID 87 (A): H 8.091 8.091 7.329 0.762 RESID 88 (A): N 121.374 121.374 122.110 -0.736 RESID 88 (A): HA 4.150 4.150 4.246 -0.096 RESID 88 (A): C 180.916 180.916 178.196 2.720 RESID 88 (A): CA 52.407 52.407 52.377 0.030 RESID 88 (A): CB 17.463 17.463 19.452 -1.989 RESID 88 (A): H 7.953 7.953 7.698 0.255 RESID 89 (V): N 119.344 119.344 120.759 -1.415 RESID 89 (V): HA 3.999 3.999 3.840 0.160 RESID 89 (V): C 176.857 176.857 177.017 -0.160 RESID 89 (V): CA 61.836 61.836 65.453 -3.617 RESID 89 (V): CB 31.071 31.071 31.773 -0.702 RESID 89 (V): H 8.157 8.157 8.550 -0.393 RESID 90 (K): N 121.264 121.264 115.748 5.516 RESID 90 (K): HA 4.147 4.147 4.376 -0.229 RESID 90 (K): C 175.099 175.099 176.583 -1.484 RESID 90 (K): CA 56.083 56.083 57.119 -1.036 RESID 90 (K): CB 28.913 28.913 31.280 -2.367 RESID 90 (K): H 8.521 8.521 8.221 0.300 RESID 91 (Q): N 115.895 115.895 117.624 -1.729 RESID 91 (Q): HA 4.214 4.214 4.509 -0.295 RESID 91 (Q): C 173.740 173.740 177.324 -3.584 RESID 91 (Q): CA 57.921 57.921 57.366 0.555 RESID 91 (Q): CB 27.235 27.235 31.646 -4.411 RESID 91 (Q): H 7.979 7.979 7.572 0.407 RESID 92 (A): N 119.501 119.501 124.452 -4.951 RESID 92 (A): HA 3.999 3.999 4.268 -0.269 RESID 92 (A): C 179.537 179.537 178.991 0.546 RESID 92 (A): CA 54.245 54.245 55.486 -1.241 RESID 92 (A): CB 16.767 16.767 18.719 -1.952 RESID 92 (A): H 7.669 7.669 8.756 -1.087 RESID 93 (L): N 120.335 120.335 119.504 0.831 RESID 93 (L): HA 4.103 4.103 4.211 -0.108 RESID 93 (L): C 179.075 179.075 178.723 0.352 RESID 93 (L): CA 57.921 57.921 57.428 0.493 RESID 93 (L): CB 40.557 40.557 42.058 -1.501 RESID 93 (L): H 8.563 8.563 7.752 0.811 RESID 94 (R): N 118.445 118.445 120.349 -1.904 RESID 94 (R): HA 4.057 4.057 4.055 0.002 RESID 94 (R): C 178.396 178.396 178.289 0.107 RESID 94 (R): CA 59.736 59.736 59.719 0.017 RESID 94 (R): CB 28.091 28.091 29.908 -1.817 RESID 94 (R): H 8.052 8.052 8.175 -0.123 RESID 95 (E): N 115.889 115.889 119.010 -3.121 RESID 95 (E): HA 3.968 3.968 4.182 -0.214 RESID 95 (E): C 179.794 179.794 178.522 1.272 RESID 95 (E): CA 58.217 58.217 59.156 -0.938 RESID 95 (E): CB 28.091 28.091 29.800 -1.709 RESID 95 (E): H 7.747 7.747 8.392 -0.645 RESID 96 (A): N 122.893 122.893 121.360 1.533 RESID 96 (A): HA 3.972 3.972 4.188 -0.216 RESID 96 (A): C 181.473 181.473 179.558 1.915 RESID 96 (A): CA 54.302 54.302 55.048 -0.747 RESID 96 (A): CB 17.703 17.703 18.467 -0.764 RESID 96 (A): H 8.838 8.838 8.173 0.665 RESID 97 (G): N 108.575 108.575 106.325 2.250 RESID 97 (G): C 174.999 174.999 175.843 -0.844 RESID 97 (G): CA 45.991 45.991 46.681 -0.690 RESID 97 (G): H 9.110 9.110 8.291 0.819 RESID 98 (D): N 122.205 122.205 122.514 -0.309 RESID 98 (D): HA 4.265 4.265 4.438 -0.173 RESID 98 (D): C 178.715 178.715 177.867 0.848 RESID 98 (D): CA 57.019 57.019 57.396 -0.377 RESID 98 (D): CB 38.479 38.479 41.054 -2.575 RESID 98 (D): H 8.110 8.110 8.355 -0.245 RESID 99 (E): N 120.012 120.012 119.545 0.467 RESID 99 (E): HA 4.169 4.169 4.109 0.060 RESID 99 (E): C 177.259 177.259 178.140 -0.881 RESID 99 (E): CA 55.044 55.044 58.908 -3.864 RESID 99 (E): CB 28.491 28.491 29.617 -1.126 RESID 99 (E): H 8.116 8.116 8.151 -0.035 RESID 100 (F): N 120.345 120.345 116.659 3.686 RESID 100 (F): HA 4.080 4.080 4.544 -0.464 RESID 100 (F): C 178.618 178.618 177.245 1.373 RESID 100 (F): CA 56.802 56.802 59.970 -3.168 RESID 100 (F): CB 32.908 32.908 40.062 -7.154 RESID 100 (F): H 8.511 8.511 7.625 0.886 RESID 101 (E): N 117.432 117.432 121.856 -4.424 RESID 101 (E): HA 3.838 3.838 4.067 -0.229 RESID 101 (E): C 177.339 177.339 178.741 -1.402 RESID 101 (E): CA 57.601 57.601 59.654 -2.053 RESID 101 (E): CB 28.593 28.593 29.846 -1.254 RESID 101 (E): H 7.999 7.999 8.379 -0.380 RESID 102 (L): N 116.750 116.750 119.224 -2.474 RESID 102 (L): HA 4.013 4.013 4.149 -0.136 RESID 102 (L): CA 56.083 56.083 56.574 -0.491 RESID 102 (L): CB 39.781 39.781 41.315 -1.534 RESID 102 (L): H 7.370 7.370 8.060 -0.690 RESID 103 (R): N 115.832 115.832 120.520 -4.688 RESID 103 (R): HA 4.238 4.238 4.113 0.125 RESID 103 (R): C 176.937 176.937 177.787 -0.850 RESID 103 (R): CA 58.217 58.217 58.738 -0.521 RESID 103 (R): CB 31.150 31.150 30.179 0.971 RESID 103 (R): H 7.456 7.456 7.629 -0.173 RESID 104 (Y): N 119.040 119.040 117.920 1.120 RESID 104 (Y): C 174.962 174.962 175.532 -0.570 RESID 104 (Y): CA 55.204 55.204 56.147 -0.943 RESID 104 (Y): CB 35.466 35.466 38.674 -3.208 RESID 104 (Y): H 7.913 7.913 7.809 0.104 RESID 105 (R): N 119.463 119.463 121.341 -1.878 RESID 105 (R): HA 3.760 3.760 4.019 -0.259 RESID 105 (R): C 175.778 175.778 176.818 -1.040 RESID 105 (R): CA 57.921 57.921 58.613 -0.692 RESID 105 (R): CB 27.794 27.794 30.247 -2.453 RESID 105 (R): H 7.262 7.262 7.585 -0.323 RESID 106 (R): N 118.980 118.980 117.324 1.656 RESID 106 (R): HA 4.022 4.022 4.525 -0.503 RESID 106 (R): C 177.257 177.257 175.323 1.934 RESID 106 (R): CA 52.943 52.943 55.338 -2.395 RESID 106 (R): CB 27.554 27.554 30.107 -2.553 RESID 106 (R): H 8.446 8.446 7.918 0.528 RESID 107 (A): N 121.800 121.800 124.404 -2.604 RESID 107 (A): HA 3.986 3.986 4.148 -0.162 RESID 107 (A): C 175.701 175.701 176.130 -0.429 RESID 107 (A): CA 54.644 54.644 51.396 3.248 RESID 107 (A): CB 17.063 17.063 18.185 -1.122 RESID 107 (A): H 7.809 7.809 7.354 0.455 RESID 108 (F): N 121.709 121.709 119.500 2.209 RESID 108 (F): HA 4.076 4.076 4.779 -0.703 RESID 108 (F): C 174.982 174.982 174.664 0.318 RESID 108 (F): CA 57.042 57.042 56.482 0.560 RESID 108 (F): CB 39.838 39.838 39.717 0.121 RESID 108 (F): H 8.402 8.402 7.319 1.083 RESID 109 (S): N 114.597 114.597 114.063 0.534 RESID 109 (S): HA 4.280 4.280 4.747 -0.467 RESID 109 (S): C 175.421 175.421 174.143 1.278 RESID 109 (S): CA 55.044 55.044 57.461 -2.417 RESID 109 (S): H 7.816 7.816 8.300 -0.484 RESID 110 (D): N 119.945 119.945 121.493 -1.548 RESID 110 (D): HA 4.469 4.469 4.522 -0.053 RESID 110 (D): C 178.196 178.196 177.706 0.490 RESID 110 (D): CA 55.980 55.980 57.344 -1.364 RESID 110 (D): CB 37.840 37.840 40.608 -2.768 RESID 110 (D): H 8.390 8.390 8.739 -0.349 RESID 111 (L): N 120.751 120.751 119.601 1.150 RESID 111 (L): HA 3.914 3.914 4.018 -0.104 RESID 111 (L): C 177.157 177.157 178.220 -1.063 RESID 111 (L): CA 57.099 57.099 57.590 -0.491 RESID 111 (L): CB 40.797 40.797 42.034 -1.237 RESID 111 (L): H 7.757 7.757 7.721 0.036 RESID 112 (T): N 109.408 109.408 112.022 -2.614 RESID 112 (T): HA 4.113 4.113 4.014 0.099 RESID 112 (T): C 177.157 177.157 175.570 1.587 RESID 112 (T): CA 64.690 64.690 65.397 -0.707 RESID 112 (T): CB 67.407 67.407 68.451 -1.044 RESID 112 (T): H 8.330 8.330 8.134 0.196 RESID 113 (S): N 115.882 115.882 116.177 -0.295 RESID 113 (S): HA 4.157 4.157 4.437 -0.280 RESID 113 (S): C 175.319 175.319 175.493 -0.174 RESID 113 (S): CA 59.736 59.736 60.848 -1.112 RESID 113 (S): CB 62.213 62.213 63.616 -1.403 RESID 113 (S): H 7.634 7.634 7.655 -0.021 RESID 114 (Q): N 118.527 118.527 118.654 -0.127 RESID 114 (Q): HA 3.914 3.914 4.463 -0.549 RESID 114 (Q): C 175.978 175.978 176.753 -0.775 RESID 114 (Q): CA 56.459 56.459 57.282 -0.824 RESID 114 (Q): CB 28.011 28.011 30.285 -2.274 RESID 114 (Q): H 7.624 7.624 7.578 0.046 RESID 115 (L): N 118.246 118.246 119.411 -1.165 RESID 115 (L): HA 3.919 3.919 4.553 -0.634 RESID 115 (L): C 176.198 176.198 176.660 -0.462 RESID 115 (L): CA 54.804 54.804 54.401 0.403 RESID 115 (L): CB 42.555 42.555 41.176 1.379 RESID 115 (L): H 7.401 7.401 7.783 -0.382 RESID 116 (H): N 119.870 119.870 119.097 0.773 RESID 116 (H): HA 4.174 4.174 4.547 -0.373 RESID 116 (H): C 174.122 174.122 174.805 -0.683 RESID 116 (H): CA 56.379 56.379 55.898 0.481 RESID 116 (H): CB 28.251 28.251 29.939 -1.688 RESID 116 (H): H 8.156 8.156 7.974 0.182 RESID 117 (I): N 122.249 122.249 116.914 5.335 RESID 117 (I): HA 4.013 4.013 4.016 -0.003 RESID 117 (I): C 175.998 175.998 174.811 1.187 RESID 117 (I): CA 60.717 60.717 61.753 -1.036 RESID 117 (I): CB 37.224 37.224 35.927 1.297 RESID 117 (I): H 8.660 8.660 8.136 0.524 RESID 118 (T): N 115.162 115.162 119.726 -4.564 RESID 118 (T): HA 4.173 4.173 4.855 -0.682 RESID 118 (T): CA 57.921 57.921 58.712 -0.791 RESID 118 (T): CB 63.434 63.434 70.605 -7.171 RESID 118 (T): H 8.261 8.261 7.970 0.291 RESID 120 (G): N 109.554 109.554 106.230 3.324 RESID 120 (G): C 179.814 179.814 175.166 4.648 RESID 120 (G): CA 44.393 44.393 44.689 -0.296 RESID 120 (G): H 8.425 8.425 8.247 0.178 RESID 121 (T): N 113.221 113.221 115.109 -1.888 RESID 121 (T): HA 4.173 4.173 4.082 0.091 RESID 121 (T): C 178.096 178.096 175.454 2.642 RESID 121 (T): CA 58.777 58.777 64.191 -5.414 RESID 121 (T): CB 63.994 63.994 69.248 -5.254 RESID 121 (T): H 7.823 7.823 7.624 0.199 RESID 122 (A): N 121.987 121.987 121.155 0.832 RESID 122 (A): HA 4.026 4.026 4.009 0.017 RESID 122 (A): C 177.397 177.397 177.941 -0.544 RESID 122 (A): CA 52.624 52.624 52.958 -0.334 RESID 122 (A): CB 18.525 18.525 18.302 0.223 RESID 122 (A): H 7.953 7.953 7.722 0.231 RESID 123 (Y): N 120.998 120.998 121.509 -0.511 RESID 123 (Y): HA 4.670 4.670 4.310 0.360 RESID 123 (Y): C 176.060 176.060 177.835 -1.775 RESID 123 (Y): CA 60.055 60.055 61.791 -1.736 RESID 123 (Y): CB 36.482 36.482 38.411 -1.929 RESID 123 (Y): H 8.743 8.743 8.946 -0.203 RESID 124 (Q): N 115.100 115.100 118.583 -3.483 RESID 124 (Q): HA 3.838 3.838 4.025 -0.187 RESID 124 (Q): C 178.098 178.098 178.537 -0.439 RESID 124 (Q): CA 58.640 58.640 59.267 -0.627 RESID 124 (Q): CB 26.516 26.516 28.030 -1.514 RESID 124 (Q): H 8.449 8.449 8.777 -0.328 RESID 125 (S): N 114.084 114.084 115.539 -1.455 RESID 125 (S): HA 4.106 4.106 4.350 -0.244 RESID 125 (S): C 179.557 179.557 176.203 3.354 RESID 125 (S): CA 61.357 61.357 60.967 0.390 RESID 125 (S): CB 61.357 61.357 63.392 -2.035 RESID 125 (S): H 7.258 7.258 7.813 -0.555 RESID 126 (F): N 113.299 113.299 122.665 -9.366 RESID 126 (F): HA 4.455 4.455 4.340 0.115 RESID 126 (F): C 174.879 174.879 177.145 -2.266 RESID 126 (F): CA 61.117 61.117 59.954 1.163 RESID 126 (F): CB 37.703 37.703 39.137 -1.434 RESID 126 (F): H 6.608 6.608 8.161 -1.553 RESID 127 (E): N 119.452 119.452 118.438 1.014 RESID 127 (E): HA 3.704 3.704 3.679 0.025 RESID 127 (E): C 176.857 176.857 178.668 -1.811 RESID 127 (E): CA 58.058 58.058 59.341 -1.283 RESID 127 (E): CB 28.890 28.890 29.352 -0.462 RESID 127 (E): H 8.552 8.552 8.844 -0.292 RESID 128 (Q): N 114.660 114.660 119.233 -4.573 RESID 128 (Q): HA 3.760 3.760 4.039 -0.279 RESID 128 (Q): C 178.356 178.356 178.614 -0.258 RESID 128 (Q): CA 58.080 58.080 58.794 -0.713 RESID 128 (Q): CB 26.995 26.995 28.772 -1.777 RESID 128 (Q): H 7.508 7.508 7.577 -0.069 RESID 129 (V): N 118.145 118.145 119.489 -1.344 RESID 129 (V): HA 3.593 3.593 3.716 -0.123 RESID 129 (V): C 177.756 177.756 178.283 -0.527 RESID 129 (V): CA 65.090 65.090 66.520 -1.430 RESID 129 (V): CB 30.249 30.249 31.074 -0.825 RESID 129 (V): H 7.031 7.031 7.977 -0.946 RESID 130 (V): N 119.575 119.575 119.417 0.158 RESID 130 (V): HA 3.742 3.742 3.598 0.144 RESID 130 (V): C 177.559 177.559 177.632 -0.073 RESID 130 (V): CA 59.096 59.096 64.778 -5.682 RESID 130 (V): CB 29.472 29.472 30.208 -0.736 RESID 130 (V): H 7.848 7.848 7.401 0.447 RESID 131 (N): N 117.238 117.238 118.011 -0.773 RESID 131 (N): HA 4.187 4.187 4.201 -0.014 RESID 131 (N): C 178.775 178.775 176.548 2.227 RESID 131 (N): CA 54.644 54.644 56.713 -2.069 RESID 131 (N): CB 36.265 36.265 38.696 -2.431 RESID 131 (N): H 8.375 8.375 8.275 0.100 RESID 132 (E): N 118.509 118.509 118.427 0.082 RESID 132 (E): HA 3.806 3.806 4.178 -0.371 RESID 132 (E): C 179.097 179.097 179.610 -0.513 RESID 132 (E): CA 57.978 57.978 57.857 0.121 RESID 132 (E): CB 27.372 27.372 29.865 -2.493 RESID 132 (E): H 7.244 7.244 7.720 -0.476 RESID 133 (L): N 120.883 120.883 120.322 0.561 RESID 133 (L): HA 3.878 3.878 4.087 -0.209 RESID 133 (L): C 178.016 178.016 178.144 -0.128 RESID 133 (L): CA 56.802 56.802 57.224 -0.422 RESID 133 (L): CB 39.781 39.781 42.254 -2.473 RESID 133 (L): H 7.456 7.456 7.759 -0.303 RESID 134 (F): N 113.000 113.000 117.681 -4.681 RESID 134 (F): HA 4.292 4.292 4.473 -0.181 RESID 134 (F): C 176.258 176.258 175.771 0.487 RESID 134 (F): CA 56.539 56.539 56.252 0.287 RESID 134 (F): CB 37.863 37.863 39.162 -1.299 RESID 134 (F): H 6.935 6.935 8.216 -1.281 RESID 135 (R): N 123.730 123.730 120.533 3.197 RESID 135 (R): HA 3.751 3.751 3.997 -0.246 RESID 135 (R): C 176.957 176.957 176.851 0.106 RESID 135 (R): CA 58.937 58.937 58.581 0.355 RESID 135 (R): CB 28.011 28.011 30.118 -2.107 RESID 135 (R): H 7.141 7.141 7.625 -0.484 RESID 136 (D): N 116.640 116.640 117.630 -0.990 RESID 136 (D): HA 4.651 4.651 4.525 0.126 RESID 136 (D): C 175.339 175.339 175.953 -0.614 RESID 136 (D): CA 53.343 53.343 54.265 -0.922 RESID 136 (D): CB 39.598 39.598 41.163 -1.565 RESID 136 (D): H 8.632 8.632 8.136 0.496 RESID 137 (G): N 108.518 108.518 106.633 1.885 RESID 137 (G): C 172.324 172.324 173.550 -1.226 RESID 137 (G): CA 42.795 42.795 44.051 -1.256 RESID 137 (G): H 7.475 7.475 7.530 -0.055 RESID 138 (V): N 120.611 120.611 116.701 3.910 RESID 138 (V): HA 4.243 4.243 3.458 0.785 RESID 138 (V): C 174.160 174.160 174.037 0.123 RESID 138 (V): CA 61.893 61.893 62.743 -0.850 RESID 138 (V): CB 30.808 30.808 31.430 -0.622 RESID 138 (V): H 8.180 8.180 7.414 0.766 RESID 139 (N): N 115.573 115.573 120.584 -5.011 RESID 139 (N): HA 3.878 3.878 4.911 -1.033 RESID 139 (N): C 174.959 174.959 176.388 -1.429 RESID 139 (N): CA 51.025 51.025 53.318 -2.293 RESID 139 (N): CB 38.639 38.639 39.690 -1.050 RESID 139 (N): H 6.261 6.261 8.165 -1.904 RESID 140 (W): N 118.270 118.270 120.531 -2.261 RESID 140 (W): HA 4.521 4.521 4.545 -0.024 RESID 140 (W): C 177.976 177.976 178.488 -0.512 RESID 140 (W): CA 60.135 60.135 60.573 -0.438 RESID 140 (W): CB 29.609 29.609 28.558 1.051 RESID 140 (W): H 8.410 8.410 8.900 -0.490 RESID 141 (G): N 106.190 106.190 106.184 0.006 RESID 141 (G): C 177.297 177.297 176.089 1.208 RESID 141 (G): CA 46.471 46.471 46.384 0.087 RESID 141 (G): H 8.505 8.505 8.601 -0.096 RESID 142 (R): N 121.325 121.325 122.553 -1.228 RESID 142 (R): HA 4.076 4.076 4.163 -0.087 RESID 142 (R): C 177.457 177.457 178.390 -0.933 RESID 142 (R): CA 57.498 57.498 58.355 -0.857 RESID 142 (R): CB 29.609 29.609 30.238 -0.628 RESID 142 (R): H 8.105 8.105 7.518 0.587 RESID 143 (I): N 120.921 120.921 120.485 0.436 RESID 143 (I): HA 3.834 3.834 3.614 0.220 RESID 143 (I): C 177.399 177.399 176.688 0.711 RESID 143 (I): CA 65.889 65.889 64.115 1.774 RESID 143 (I): CB 35.603 35.603 38.272 -2.669 RESID 143 (I): H 7.702 7.702 8.494 -0.792 RESID 144 (V): N 120.613 120.613 118.883 1.730 RESID 144 (V): HA 3.941 3.941 3.775 0.166 RESID 144 (V): C 177.557 177.557 177.378 0.179 RESID 144 (V): CA 67.088 67.088 65.895 1.193 RESID 144 (V): CB 30.089 30.089 31.876 -1.787 RESID 144 (V): H 8.220 8.220 7.446 0.774 RESID 145 (A): N 121.207 121.207 121.026 0.181 RESID 145 (A): HA 3.834 3.834 4.315 -0.481 RESID 145 (A): C 177.999 177.999 178.720 -0.721 RESID 145 (A): CA 54.062 54.062 53.667 0.395 RESID 145 (A): CB 16.983 16.983 18.988 -2.005 RESID 145 (A): H 7.543 7.543 7.462 0.081 RESID 146 (F): N 119.256 119.256 119.675 -0.419 RESID 146 (F): HA 4.643 4.643 4.186 0.457 RESID 146 (F): C 177.299 177.299 176.482 0.817 RESID 146 (F): CA 59.918 59.918 61.625 -1.707 RESID 146 (F): CB 37.863 37.863 39.084 -1.221 RESID 146 (F): H 7.996 7.996 7.917 0.079 RESID 147 (F): N 119.810 119.810 115.515 4.295 RESID 147 (F): HA 3.816 3.816 4.275 -0.459 RESID 147 (F): C 177.399 177.399 177.543 -0.144 RESID 147 (F): CA 59.119 59.119 60.348 -1.229 RESID 147 (F): CB 39.438 39.438 38.012 1.426 RESID 147 (F): H 7.832 7.832 7.502 0.330 RESID 148 (S): N 114.707 114.707 117.333 -2.626 RESID 148 (S): HA 4.057 4.057 4.693 -0.636 RESID 148 (S): C 177.357 177.357 176.479 0.878 RESID 148 (S): CA 63.115 63.115 61.974 1.141 RESID 148 (S): CB 61.893 61.893 62.786 -0.893 RESID 148 (S): H 8.416 8.416 7.836 0.580 RESID 149 (F): N 124.318 124.318 121.199 3.119 RESID 149 (F): HA 3.872 3.872 4.392 -0.520 RESID 149 (F): C 176.338 176.338 178.086 -1.748 RESID 149 (F): CA 59.336 59.336 60.842 -1.506 RESID 149 (F): CB 37.281 37.281 38.614 -1.333 RESID 149 (F): H 9.065 9.065 7.878 1.187 RESID 150 (G): N 105.894 105.894 106.403 -0.509 RESID 150 (G): C 176.398 176.398 175.966 0.432 RESID 150 (G): CA 47.030 47.030 46.635 0.395 RESID 150 (G): H 7.932 7.932 8.266 -0.334 RESID 151 (G): N 107.425 107.425 108.250 -0.825 RESID 151 (G): C 174.300 174.300 175.405 -1.105 RESID 151 (G): CA 46.950 46.950 45.429 1.520 RESID 151 (G): H 8.799 8.799 8.278 0.521 RESID 152 (A): N 124.398 124.398 122.995 1.403 RESID 152 (A): HA 3.945 3.945 4.391 -0.446 RESID 152 (A): C 177.636 177.636 177.578 0.058 RESID 152 (A): CA 54.142 54.142 53.239 0.903 RESID 152 (A): CB 17.063 17.063 18.930 -1.867 RESID 152 (A): H 8.219 8.219 8.240 -0.021 RESID 153 (L): N 118.881 118.881 119.292 -0.411 RESID 153 (L): HA 4.049 4.049 4.445 -0.396 RESID 153 (L): C 179.937 179.937 178.112 1.825 RESID 153 (L): CA 55.204 55.204 56.819 -1.615 RESID 153 (L): CB 40.660 40.660 43.236 -2.576 RESID 153 (L): H 8.148 8.148 7.811 0.337 RESID 154 (C): N 118.887 118.887 117.878 1.009 RESID 154 (C): HA 4.106 4.106 4.341 -0.235 RESID 154 (C): CA 63.674 63.674 61.390 2.284 RESID 154 (C): CB 25.237 25.237 26.015 -0.778 RESID 154 (C): H 8.063 8.063 7.982 0.081 RESID 155 (V): N 118.739 118.739 120.996 -2.257 RESID 155 (V): HA 3.797 3.797 4.082 -0.285 RESID 155 (V): C 177.137 177.137 177.980 -0.843 RESID 155 (V): CA 66.129 66.129 65.938 0.191 RESID 155 (V): CB 30.728 30.728 30.579 0.149 RESID 155 (V): H 8.020 8.020 7.724 0.296 RESID 156 (E): N 118.953 118.953 120.560 -1.607 RESID 156 (E): HA 3.853 3.853 4.164 -0.311 RESID 156 (E): C 178.036 178.036 178.856 -0.820 RESID 156 (E): CA 58.138 58.138 60.079 -1.941 RESID 156 (E): CB 27.452 27.452 29.204 -1.752 RESID 156 (E): H 8.053 8.053 8.565 -0.512 RESID 157 (S): N 113.391 113.391 115.562 -2.171 RESID 157 (S): C 175.299 175.299 176.819 -1.520 RESID 157 (S): CA 62.373 62.373 61.529 0.844 RESID 157 (S): CB 60.854 60.854 62.421 -1.567 RESID 157 (S): H 7.629 7.629 7.815 -0.186 RESID 158 (V): N 120.560 120.560 123.313 -2.753 RESID 158 (V): HA 3.704 3.704 3.641 0.063 RESID 158 (V): C 179.255 179.255 177.839 1.416 RESID 158 (V): CA 65.729 65.729 65.713 0.016 RESID 158 (V): CB 29.609 29.609 31.026 -1.417 RESID 158 (V): H 7.347 7.347 8.002 -0.655 RESID 159 (D): N 122.842 122.842 120.304 2.538 RESID 159 (D): HA 4.130 4.130 4.122 0.008 RESID 159 (D): C 177.696 177.696 178.052 -0.356 RESID 159 (D): CA 56.619 56.619 56.511 0.108 RESID 159 (D): CB 39.918 39.918 41.052 -1.134 RESID 159 (D): H 8.291 8.291 8.309 -0.018 RESID 160 (K): N 115.755 115.755 117.041 -1.286 RESID 160 (K): HA 4.184 4.184 4.276 -0.092 RESID 160 (K): C 174.839 174.839 175.261 -0.422 RESID 160 (K): CA 55.101 55.101 56.191 -1.090 RESID 160 (K): CB 30.488 30.488 32.745 -2.257 RESID 160 (K): H 7.548 7.548 7.467 0.081 RESID 161 (E): N 113.992 113.992 116.867 -2.875 RESID 161 (E): HA 3.751 3.751 3.917 -0.166 RESID 161 (E): C 175.781 175.781 175.904 -0.123 RESID 161 (E): CA 56.779 56.779 57.285 -0.506 RESID 161 (E): CB 25.054 25.054 28.446 -3.392 RESID 161 (E): H 7.846 7.846 7.600 0.246 RESID 162 (M): N 118.893 118.893 119.536 -0.643 RESID 162 (M): HA 3.941 3.941 4.654 -0.713 RESID 162 (M): C 176.597 176.597 176.646 -0.049 RESID 162 (M): CA 52.646 52.646 54.695 -2.049 RESID 162 (M): CB 30.488 30.488 30.702 -0.214 RESID 162 (M): H 8.412 8.412 8.637 -0.225 RESID 163 (Q): N 119.335 119.335 121.679 -2.344 RESID 163 (Q): HA 3.797 3.797 4.036 -0.239 RESID 163 (Q): C 177.397 177.397 176.697 0.700 RESID 163 (Q): CA 59.176 59.176 59.104 0.072 RESID 163 (Q): CB 26.093 26.093 28.042 -1.949 RESID 163 (Q): H 8.614 8.614 8.009 0.605 RESID 164 (V): N 116.963 116.963 119.957 -2.994 RESID 164 (V): HA 3.806 3.806 3.863 -0.057 RESID 164 (V): C 175.459 175.459 176.508 -1.049 RESID 164 (V): CA 62.852 62.852 64.290 -1.438 RESID 164 (V): CB 30.089 30.089 31.131 -1.042 RESID 164 (V): H 7.918 7.918 7.865 0.053 RESID 165 (L): N 117.136 117.136 119.663 -2.527 RESID 165 (L): HA 3.825 3.825 4.322 -0.497 RESID 165 (L): C 174.579 174.579 178.665 -4.086 RESID 165 (L): CA 55.683 55.683 57.050 -1.367 RESID 165 (L): CB 39.678 39.678 41.955 -2.277 RESID 165 (L): H 7.734 7.734 7.757 -0.023 RESID 166 (V): N 119.429 119.429 120.270 -0.841 RESID 166 (V): HA 3.724 3.724 3.639 0.085 RESID 166 (V): C 176.817 176.817 177.763 -0.946 RESID 166 (V): CA 66.848 66.848 66.272 0.576 RESID 166 (V): CB 29.370 29.370 31.048 -1.678 RESID 166 (V): H 7.330 7.330 7.937 -0.607 RESID 167 (S): N 110.701 110.701 115.013 -4.312 RESID 167 (S): C 176.737 176.737 176.199 0.538 RESID 167 (S): CA 60.215 60.215 62.048 -1.833 RESID 167 (S): CB 61.654 61.654 62.908 -1.254 RESID 167 (S): H 8.124 8.124 7.715 0.409 RESID 168 (R): N 122.947 122.947 122.774 0.173 RESID 168 (R): HA 3.686 3.686 3.648 0.038 RESID 168 (R): C 175.439 175.439 178.160 -2.721 RESID 168 (R): CA 57.898 57.898 58.658 -0.760 RESID 168 (R): CB 28.011 28.011 29.663 -1.652 RESID 168 (R): H 6.597 6.597 7.603 -1.006 RESID 169 (I): N 118.197 118.197 116.504 1.693 RESID 169 (I): HA 4.057 4.057 3.805 0.252 RESID 169 (I): C 177.779 177.779 177.460 0.319 RESID 169 (I): CA 64.131 64.131 64.503 -0.372 RESID 169 (I): CB 36.961 36.961 37.530 -0.569 RESID 169 (I): H 7.931 7.931 8.192 -0.261 RESID 170 (A): N 119.181 119.181 122.934 -3.753 RESID 170 (A): HA 4.076 4.076 4.045 0.031 RESID 170 (A): C 179.195 179.195 179.178 0.017 RESID 170 (A): CA 53.902 53.902 55.105 -1.203 RESID 170 (A): CB 16.824 16.824 18.340 -1.516 RESID 170 (A): H 7.644 7.644 8.048 -0.404 RESID 171 (A): N 120.392 120.392 120.558 -0.166 RESID 171 (A): HA 3.968 3.968 4.194 -0.226 RESID 171 (A): C 180.833 180.833 179.663 1.170 RESID 171 (A): CA 54.142 54.142 54.576 -0.434 RESID 171 (A): CB 16.504 16.504 18.653 -2.149 RESID 171 (A): H 7.251 7.251 7.763 -0.512 RESID 172 (W): N 121.353 121.353 119.890 1.463 RESID 172 (W): HA 4.466 4.466 3.944 0.522 RESID 172 (W): C 178.136 178.136 178.280 -0.144 RESID 172 (W): CA 57.019 57.019 59.700 -2.681 RESID 172 (W): CB 27.292 27.292 29.255 -1.963 RESID 172 (W): H 8.942 8.942 7.970 0.972 RESID 173 (M): N 117.231 117.231 117.359 -0.128 RESID 173 (M): HA 4.130 4.130 4.390 -0.260 RESID 173 (M): C 176.158 176.158 178.617 -2.459 RESID 173 (M): CA 60.238 60.238 60.098 0.140 RESID 173 (M): CB 28.833 28.833 32.396 -3.563 RESID 173 (M): H 8.850 8.850 7.977 0.873 RESID 174 (A): N 120.883 120.883 121.597 -0.714 RESID 174 (A): HA 4.057 4.057 4.062 -0.005 RESID 174 (A): C 178.875 178.875 179.596 -0.721 RESID 174 (A): CA 54.861 54.861 55.355 -0.494 RESID 174 (A): CB 16.687 16.687 17.970 -1.283 RESID 174 (A): H 8.179 8.179 7.955 0.224 RESID 175 (T): N 116.606 116.606 116.848 -0.242 RESID 175 (T): HA 4.057 4.057 3.937 0.120 RESID 175 (T): C 174.782 174.782 176.867 -2.085 RESID 175 (T): CA 66.209 66.209 67.232 -1.023 RESID 175 (T): CB 68.046 68.046 68.911 -0.865 RESID 175 (T): H 8.533 8.533 8.101 0.432 RESID 176 (Y): N 123.299 123.299 121.684 1.615 RESID 176 (Y): HA 4.130 4.130 4.322 -0.192 RESID 176 (Y): C 179.255 179.255 177.358 1.897 RESID 176 (Y): CA 62.373 62.373 60.995 1.378 RESID 176 (Y): CB 37.863 37.863 38.508 -0.645 RESID 176 (Y): H 8.839 8.839 7.950 0.889 RESID 177 (L): N 119.582 119.582 121.142 -1.560 RESID 177 (L): HA 3.723 3.723 3.776 -0.053 RESID 177 (L): C 177.979 177.979 178.281 -0.302 RESID 177 (L): CA 58.457 58.457 58.629 -0.172 RESID 177 (L): CB 41.276 41.276 42.191 -0.916 RESID 177 (L): H 8.762 8.762 8.566 0.196 RESID 178 (N): N 117.329 117.329 115.570 1.759 RESID 178 (N): HA 4.224 4.224 4.477 -0.253 RESID 178 (N): C 176.021 176.021 177.303 -1.282 RESID 178 (N): CA 55.843 55.843 55.746 0.097 RESID 178 (N): CB 38.103 38.103 38.445 -0.342 RESID 178 (N): H 8.343 8.343 7.908 0.435 RESID 179 (D): N 115.272 115.272 120.049 -4.777 RESID 179 (D): HA 4.689 4.689 4.407 0.282 RESID 179 (D): C 177.557 177.557 177.358 0.199 RESID 179 (D): CA 55.900 55.900 56.893 -0.993 RESID 179 (D): CB 39.279 39.279 41.059 -1.780 RESID 179 (D): H 8.440 8.440 7.619 0.821 RESID 180 (H): N 111.652 111.652 113.089 -1.437 RESID 180 (H): HA 4.319 4.319 4.659 -0.340 RESID 180 (H): C 175.479 175.479 175.844 -0.365 RESID 180 (H): CA 55.421 55.421 56.719 -1.298 RESID 180 (H): CB 29.609 29.609 32.935 -3.326 RESID 180 (H): H 8.095 8.095 7.639 0.456 RESID 181 (L): N 116.951 116.951 122.034 -5.083 RESID 181 (L): HA 4.346 4.346 4.338 0.008 RESID 181 (L): C 176.160 176.160 177.770 -1.610 RESID 181 (L): CA 55.021 55.021 56.783 -1.762 RESID 181 (L): CB 41.756 41.756 41.875 -0.119 RESID 181 (L): H 7.203 7.203 8.034 -0.831 RESID 182 (E): N 121.444 121.444 121.310 0.134 RESID 182 (E): HA 4.020 4.020 4.154 -0.134 RESID 182 (E): CA 61.014 61.014 61.539 -0.525 RESID 182 (E): CB 25.956 25.956 27.962 -2.006 RESID 182 (E): H 8.584 8.584 8.174 0.410 RESID 184 (W): N 117.788 117.788 120.349 -2.561 RESID 184 (W): C 179.217 179.217 178.214 1.003 RESID 184 (W): CA 65.672 65.672 60.749 4.923 RESID 184 (W): CB 29.073 29.073 29.745 -0.672 RESID 184 (W): H 7.065 7.065 7.495 -0.430 RESID 185 (I): N 121.986 121.986 117.595 4.391 RESID 185 (I): HA 3.909 3.909 3.425 0.484 RESID 185 (I): C 178.655 178.655 177.805 0.850 RESID 185 (I): CA 65.272 65.272 65.194 0.078 RESID 185 (I): CB 35.945 35.945 37.836 -1.891 RESID 185 (I): H 8.397 8.397 8.338 0.060 RESID 186 (Q): N 116.438 116.438 119.558 -3.120 RESID 186 (Q): HA 3.834 3.834 3.817 0.017 RESID 186 (Q): C 179.035 179.035 178.080 0.955 RESID 186 (Q): CA 57.818 57.818 58.975 -1.157 RESID 186 (Q): CB 26.813 26.813 28.540 -1.727 RESID 186 (Q): H 8.363 8.363 7.603 0.760 RESID 187 (E): N 118.723 118.723 117.213 1.510 RESID 187 (E): HA 3.914 3.914 4.082 -0.168 RESID 187 (E): C 176.458 176.458 178.231 -1.773 RESID 187 (E): CA 57.019 57.019 57.119 -0.100 RESID 187 (E): CB 28.411 28.411 29.199 -0.788 RESID 187 (E): H 7.507 7.507 8.365 -0.858 RESID 188 (N): N 116.679 116.679 116.538 0.141 RESID 188 (N): HA 4.292 4.292 4.430 -0.138 RESID 188 (N): C 173.620 173.620 175.768 -2.148 RESID 188 (N): CA 52.863 52.863 54.726 -1.863 RESID 188 (N): CB 36.721 36.721 38.891 -2.170 RESID 188 (N): H 7.090 7.090 7.543 -0.453 RESID 189 (G): N 104.897 104.897 104.199 0.698 RESID 189 (G): C 175.658 175.658 173.502 2.156 RESID 189 (G): CA 44.792 44.792 44.826 -0.034 RESID 189 (G): H 7.339 7.339 7.307 0.032 RESID 190 (G): N 108.267 108.267 108.741 -0.474 RESID 190 (G): C 173.021 173.021 174.671 -1.650 RESID 190 (G): CA 43.354 43.354 44.223 -0.869 RESID 190 (G): H 8.454 8.454 7.198 1.256 RESID 191 (W): N 118.009 118.009 123.652 -5.643 RESID 191 (W): HA 4.319 4.319 4.204 0.115 RESID 191 (W): C 178.136 178.136 177.507 0.629 RESID 191 (W): CA 59.416 59.416 59.801 -0.385 RESID 191 (W): CB 28.650 28.650 29.501 -0.851 RESID 191 (W): H 8.684 8.684 8.313 0.371 RESID 192 (D): N 117.348 117.348 118.684 -1.336 RESID 192 (D): HA 4.243 4.243 4.564 -0.321 RESID 192 (D): C 179.058 179.058 177.813 1.245 RESID 192 (D): CA 56.859 56.859 57.436 -0.577 RESID 192 (D): CB 39.279 39.279 40.343 -1.064 RESID 192 (D): H 8.843 8.843 8.353 0.490 RESID 193 (T): N 116.159 116.159 115.147 1.012 RESID 193 (T): HA 4.373 4.373 4.153 0.220 RESID 193 (T): C 174.979 174.979 176.258 -1.279 RESID 193 (T): CA 65.649 65.649 65.945 -0.296 RESID 193 (T): CB 67.327 67.327 68.579 -1.252 RESID 193 (T): H 7.442 7.442 7.871 -0.429 RESID 194 (F): N 121.832 121.832 122.822 -0.990 RESID 194 (F): HA 4.280 4.280 4.329 -0.049 RESID 194 (F): C 176.418 176.418 177.570 -1.152 RESID 194 (F): CA 61.014 61.014 62.468 -1.454 RESID 194 (F): CB 36.881 36.881 38.815 -1.934 RESID 194 (F): H 6.528 6.528 8.925 -2.397 RESID 195 (V): N 117.028 117.028 119.366 -2.338 RESID 195 (V): HA 3.724 3.724 3.731 -0.007 RESID 195 (V): C 178.078 178.078 178.349 -0.271 RESID 195 (V): CA 65.752 65.752 66.151 -0.399 RESID 195 (V): CB 30.488 30.488 31.178 -0.690 RESID 195 (V): H 7.765 7.765 8.215 -0.450 RESID 196 (E): N 120.188 120.188 121.055 -0.867 RESID 196 (E): HA 3.968 3.968 4.145 -0.177 RESID 196 (E): C 177.976 177.976 179.264 -1.288 RESID 196 (E): CA 58.320 58.320 59.796 -1.476 RESID 196 (E): CB 28.673 28.673 29.818 -1.145 RESID 196 (E): H 7.489 7.489 8.376 -0.887 RESID 197 (L): N 117.167 117.167 119.978 -2.811 RESID 197 (L): HA 3.833 3.833 4.107 -0.274 RESID 197 (L): C 178.376 178.376 179.702 -1.326 RESID 197 (L): CA 55.900 55.900 57.846 -1.946 RESID 197 (L): CB 42.395 42.395 42.291 0.104 RESID 197 (L): H 7.585 7.585 8.160 -0.575 RESID 198 (Y): N 115.527 115.527 117.900 -2.373 RESID 198 (Y): HA 4.184 4.184 4.269 -0.085 RESID 198 (Y): C 176.577 176.577 177.980 -1.403 RESID 198 (Y): CA 58.377 58.377 60.671 -2.294 RESID 198 (Y): CB 37.521 37.521 38.287 -0.766 RESID 198 (Y): H 8.076 8.076 8.576 -0.500 RESID 199 (G): N 108.390 108.390 105.243 3.147 RESID 199 (G): C 173.640 173.640 175.422 -1.782 RESID 199 (G): CA 44.553 44.553 44.995 -0.442 RESID 199 (G): H 8.051 8.051 8.114 -0.063 RESID 200 (N): N 118.395 118.395 119.728 -1.333 RESID 200 (N): HA 4.484 4.484 4.510 -0.026 RESID 200 (N): C 175.081 175.081 174.822 0.259 RESID 200 (N): CA 52.784 52.784 54.255 -1.471 RESID 200 (N): CB 37.441 37.441 38.876 -1.435 RESID 200 (N): H 8.334 8.334 8.116 0.218 RESID 201 (N): N 118.832 118.832 114.746 4.086 RESID 201 (N): HA 4.540 4.540 4.425 0.115 RESID 201 (N): C 175.239 175.239 175.482 -0.243 RESID 201 (N): CA 55.660 55.660 53.248 2.412 RESID 201 (N): CB 37.441 37.441 37.709 -0.268 RESID 201 (N): H 8.368 8.368 8.094 0.274 RESID 202 (A): N 123.342 123.342 121.963 1.379 RESID 202 (A): HA 4.243 4.243 4.173 0.070 RESID 202 (A): C 178.056 178.056 177.261 0.795 RESID 202 (A): CA 52.384 52.384 54.479 -2.095 RESID 202 (A): CB 17.543 17.543 19.165 -1.622 RESID 202 (A): H 8.096 8.096 8.415 -0.319 RESID 203 (A): N 121.662 121.662 116.893 4.769 RESID 203 (A): HA 4.076 4.076 4.432 -0.356 RESID 203 (A): C 178.056 178.056 176.776 1.280 RESID 203 (A): CA 52.224 52.224 51.054 1.170 RESID 203 (A): CB 17.303 17.303 18.352 -1.050 RESID 203 (A): H 8.056 8.056 7.775 0.281 RESID 204 (A): N 122.194 122.194 119.302 2.892 RESID 204 (A): HA 3.968 3.968 4.230 -0.262 RESID 204 (A): C 178.516 178.516 176.815 1.701 RESID 204 (A): CA 52.384 52.384 54.117 -1.733 RESID 204 (A): CB 17.303 17.303 17.764 -0.461 RESID 204 (A): H 7.958 7.958 8.034 -0.076 RESID 205 (E): N 118.602 118.602 114.054 4.548 RESID 205 (E): HA 3.995 3.995 4.194 -0.199 RESID 205 (E): C 177.137 177.137 175.983 1.154 RESID 205 (E): CA 56.699 56.699 55.598 1.101 RESID 205 (E): CB 28.411 28.411 29.550 -1.139 RESID 205 (E): H 8.206 8.206 8.025 0.181 RESID 206 (S): N 115.357 115.357 115.728 -0.371 RESID 206 (S): HA 4.184 4.184 4.051 0.133 RESID 206 (S): C 174.719 174.719 173.750 0.969 RESID 206 (S): CA 58.377 58.377 59.087 -0.710 RESID 206 (S): CB 62.373 62.373 62.455 -0.082 RESID 206 (S): H 8.052 8.052 8.430 -0.378 RESID 207 (R): N 121.838 121.838 117.868 3.970 RESID 207 (R): HA 4.157 4.157 4.465 -0.308 RESID 207 (R): C 175.978 175.978 175.713 0.265 RESID 207 (R): CA 55.740 55.740 55.339 0.401 RESID 207 (R): CB 28.571 28.571 31.702 -3.131 RESID 207 (R): H 8.007 8.007 7.583 0.424 RESID 208 (K): N 121.204 121.204 121.316 -0.112 RESID 208 (K): HA 4.211 4.211 4.144 0.067 RESID 208 (K): C 177.157 177.157 176.940 0.217 RESID 208 (K): CA 56.220 56.220 58.316 -2.096 RESID 208 (K): CB 31.128 31.128 32.430 -1.302 RESID 208 (K): H 8.178 8.178 8.675 -0.497 RESID 209 (G): N 109.526 109.526 106.034 3.492 RESID 209 (G): C 173.900 173.900 174.469 -0.569 RESID 209 (G): CA 44.553 44.553 45.127 -0.574 RESID 209 (G): H 8.347 8.347 8.008 0.339 RESID 210 (Q): N 119.207 119.207 120.147 -0.940 RESID 210 (Q): HA 4.157 4.157 4.399 -0.242 RESID 210 (Q): C 176.877 176.877 176.595 0.282 RESID 210 (Q): CA 55.101 55.101 55.948 -0.847 RESID 210 (Q): CB 28.011 28.011 29.748 -1.737 RESID 210 (Q): H 8.060 8.060 8.208 -0.148 RESID 211 (E): N 121.114 121.114 119.547 1.567 RESID 211 (E): HA 4.187 4.187 4.101 0.086 RESID 211 (E): C 175.741 175.741 175.041 0.700 RESID 211 (E): CA 56.300 56.300 56.737 -0.437 RESID 211 (E): CB 28.913 28.913 29.159 -0.246 RESID 211 (E): H 8.519 8.519 8.775 -0.256 N HA C CA CB H RESID 4 (M): -2.346 -0.024 2.001 -1.982 -2.710 -0.592 RESID 5 (S): 3.921 -0.472 -0.141 -0.725 -1.726 -0.147 RESID 6 (Q): 3.378 -0.082 0.816 -0.608 -0.536 -0.100 RESID 7 (S): 0.213 0.231 -0.462 -4.478 -1.226 -0.390 RESID 8 (N): 0.107 0.110 0.132 -0.781 -2.131 -0.383 RESID 9 (R): -1.121 -0.100 -1.454 -0.929 1.103 -0.625 RESID 10 (E): -1.440 -0.289 0.518 -0.176 -0.597 -0.265 RESID 11 (L): -1.672 0.074 -0.052 -0.660 -1.794 -0.410 RESID 12 (V): -0.952 0.065 -0.726 0.722 -1.294 -0.460 RESID 13 (V): 0.106 -0.050 0.790 0.108 -1.963 0.844 RESID 14 (D): -1.849 -0.741 -1.486 -0.037 1.125 0.191 RESID 15 (F): 0.326 -0.064 -0.195 1.109 0.076 -0.389 RESID 16 (L): -4.857 0.003 -3.153 -0.968 -1.275 0.849 RESID 17 (S): -0.595 -0.335 0.126 -0.196 -2.451 0.497 RESID 18 (Y): 1.964 0.059 1.071 -3.085 -2.257 -0.736 RESID 19 (K): 0.385 -0.227 0.682 -3.509 -3.663 0.386 RESID 20 (L): -1.778 -0.221 0.315 -0.487 -2.048 -0.251 RESID 21 (S): 3.028 0.064 1.764 -0.740 -1.280 0.030 RESID 22 (Q): 2.407 -0.131 0.297 -0.973 -2.014 -0.517 RESID 23 (K): 2.025 -0.258 -0.608 -3.141 -3.297 -0.829 RESID 24 (G): -3.487 ----- -1.558 -2.307 ----- -1.122 RESID 25 (Y): 0.685 0.346 1.074 -1.835 2.387 -0.450 RESID 26 (S): 7.342 -0.224 -1.855 -1.952 0.612 0.743 RESID 27 (W): 2.208 -0.124 -2.082 -1.980 -0.501 1.294 RESID 28 (S): 1.588 -0.192 1.452 -2.059 -1.465 -0.117 RESID 29 (Q): -2.917 -0.003 2.021 -2.198 -1.399 -0.285 RESID 30 (F): -3.827 0.077 -1.921 -2.876 -2.138 -1.259 RESID 31 (S): 0.345 -0.072 -0.826 -1.462 -0.717 -0.459 RESID 32 (D): 2.855 0.069 -0.741 -1.456 0.040 0.326 RESID 33 (V): 0.401 0.006 -1.316 -2.561 -0.917 0.237 RESID 34 (E): 6.054 0.003 1.510 -1.759 0.126 0.013 RESID 35 (E): -4.488 -0.331 1.017 0.415 -1.330 -0.434 RESID 36 (N): -4.146 -0.408 -1.279 -0.905 -1.781 -0.273 RESID 37 (R): -1.974 0.190 -0.526 -2.701 -1.357 -0.536 RESID 38 (T): 3.406 -0.110 1.165 -0.749 0.283 0.164 RESID 39 (E): -1.763 -0.014 -1.051 -1.867 -0.834 -0.254 RESID 40 (A): -3.434 -0.080 ----- -1.445 -1.692 -0.023 RESID 42 (E): 0.877 -0.187 -0.048 -1.342 -0.981 -0.091 RESID 43 (G): 2.176 ----- 1.464 -0.099 ----- 0.652 RESID 44 (T): -1.716 -0.509 0.106 -0.790 -1.178 -0.030 RESID 45 (E): -0.944 -0.243 -0.191 -1.788 -1.443 -0.169 RESID 46 (S): 1.625 -0.338 1.019 -0.726 -1.316 0.165 RESID 47 (E): 2.468 ----- 0.865 -1.168 -3.289 0.178 RESID 48 (M): 7.942 -0.485 1.405 -0.827 -5.445 0.482 RESID 49 (E): 3.892 -0.399 0.166 -0.705 -1.889 0.180 RESID 50 (T): 3.536 -0.396 ----- -0.133 -0.519 0.408 RESID 52 (S): 4.321 -0.204 0.599 -0.675 -0.702 0.561 RESID 53 (A): 2.229 -0.624 0.445 -0.751 -1.671 -0.044 RESID 54 (I): 2.310 0.169 0.939 -1.388 0.892 -0.288 RESID 55 (N): 3.883 -0.132 0.636 -1.256 -1.052 0.359 RESID 56 (G): -0.471 ----- 0.069 -1.056 ----- -0.089 RESID 57 (N): 0.392 0.015 ----- -2.563 -0.632 -0.260 RESID 59 (S): -1.242 -0.075 -0.933 -2.021 -1.421 0.149 RESID 60 (W): 3.935 -0.244 1.129 -1.099 0.598 -0.113 RESID 61 (H): 8.444 -0.459 1.682 -0.267 -0.385 -0.451 RESID 62 (L): 5.291 0.216 0.667 -1.135 0.848 -0.260 RESID 63 (A): 2.546 -0.070 3.070 -2.122 -1.453 0.229 RESID 64 (D): 0.996 -0.523 -0.215 -0.868 -1.661 -0.469 RESID 65 (S): -0.024 -0.265 ----- -1.054 -2.126 0.189 RESID 67 (A): -1.500 -0.334 -0.090 -0.782 -1.765 -0.062 RESID 68 (V): -1.213 -0.419 ----- -1.884 -0.465 -0.010 RESID 69 (N): 2.030 -0.726 0.779 -0.556 -0.830 -0.057 RESID 70 (G): 0.743 ----- 2.800 -0.305 ----- 0.161 RESID 71 (A): -2.629 -0.047 -2.441 0.028 -2.166 -0.037 RESID 72 (T): -1.607 -0.162 0.309 -0.750 -0.212 -0.199 RESID 73 (G): -4.474 ----- 4.173 -0.639 ----- -0.517 RESID 74 (H): -1.381 -0.879 1.187 3.438 -3.369 0.090 RESID 75 (S): 0.995 0.289 -1.036 1.663 0.200 0.358 RESID 76 (S): 1.470 0.168 1.542 -0.170 -1.667 0.375 RESID 77 (S): 1.685 -0.249 0.790 0.141 -1.341 -0.269 RESID 78 (L): 1.699 -0.373 2.328 -0.514 -4.185 0.650 RESID 79 (D): 0.111 -0.649 0.821 -0.121 -0.173 -0.434 RESID 80 (A): 2.534 -0.435 -2.252 -0.151 -1.681 -0.221 RESID 81 (R): -2.259 -0.406 -1.210 4.011 0.881 -0.243 RESID 82 (E): 1.296 0.005 -1.205 -2.665 -1.158 -0.326 RESID 83 (V): 6.234 -0.221 1.745 -0.328 -3.847 1.071 RESID 84 (I): 4.704 -0.674 ----- -0.379 -1.083 -0.001 RESID 86 (M): 6.380 -0.193 -2.271 -2.470 -3.312 0.090 RESID 87 (A): 5.978 -0.267 ----- -2.300 -2.209 0.762 RESID 88 (A): -0.736 -0.096 2.720 0.030 -1.989 0.255 RESID 89 (V): -1.415 0.160 -0.160 -3.617 -0.702 -0.393 RESID 90 (K): 5.516 -0.229 -1.484 -1.036 -2.367 0.300 RESID 91 (Q): -1.729 -0.295 -3.584 0.555 -4.411 0.407 RESID 92 (A): -4.951 -0.269 0.546 -1.241 -1.952 -1.087 RESID 93 (L): 0.831 -0.108 0.352 0.493 -1.501 0.811 RESID 94 (R): -1.904 0.002 0.107 0.017 -1.817 -0.123 RESID 95 (E): -3.121 -0.214 1.272 -0.938 -1.709 -0.645 RESID 96 (A): 1.533 -0.216 1.915 -0.747 -0.764 0.665 RESID 97 (G): 2.250 ----- -0.844 -0.690 ----- 0.819 RESID 98 (D): -0.309 -0.173 0.848 -0.377 -2.575 -0.245 RESID 99 (E): 0.467 0.060 -0.881 -3.864 -1.126 -0.035 RESID 100 (F): 3.686 -0.464 1.373 -3.168 -7.154 0.886 RESID 101 (E): -4.424 -0.229 -1.402 -2.053 -1.254 -0.380 RESID 102 (L): -2.474 -0.136 ----- -0.491 -1.534 -0.690 RESID 103 (R): -4.688 0.125 -0.850 -0.521 0.971 -0.173 RESID 104 (Y): 1.120 ----- -0.570 -0.943 -3.208 0.104 RESID 105 (R): -1.878 -0.259 -1.040 -0.692 -2.453 -0.323 RESID 106 (R): 1.656 -0.503 1.934 -2.395 -2.553 0.528 RESID 107 (A): -2.604 -0.162 -0.429 3.248 -1.122 0.455 RESID 108 (F): 2.209 -0.703 0.318 0.560 0.121 1.083 RESID 109 (S): 0.534 -0.467 1.278 -2.417 ----- -0.484 RESID 110 (D): -1.548 -0.053 0.490 -1.364 -2.768 -0.349 RESID 111 (L): 1.150 -0.104 -1.063 -0.491 -1.237 0.036 RESID 112 (T): -2.614 0.099 1.587 -0.707 -1.044 0.196 RESID 113 (S): -0.295 -0.280 -0.174 -1.112 -1.403 -0.021 RESID 114 (Q): -0.127 -0.549 -0.775 -0.824 -2.274 0.046 RESID 115 (L): -1.165 -0.634 -0.462 0.403 1.379 -0.382 RESID 116 (H): 0.773 -0.373 -0.683 0.481 -1.688 0.182 RESID 117 (I): 5.335 -0.003 1.187 -1.036 1.297 0.524 RESID 118 (T): -4.564 -0.682 ----- -0.791 -7.171 0.291 RESID 120 (G): 3.324 ----- 4.648 -0.296 ----- 0.178 RESID 121 (T): -1.888 0.091 2.642 -5.414 -5.254 0.199 RESID 122 (A): 0.832 0.017 -0.544 -0.334 0.223 0.231 RESID 123 (Y): -0.511 0.360 -1.775 -1.736 -1.929 -0.203 RESID 124 (Q): -3.483 -0.187 -0.439 -0.627 -1.514 -0.328 RESID 125 (S): -1.455 -0.244 3.354 0.390 -2.035 -0.555 RESID 126 (F): -9.366 0.115 -2.266 1.163 -1.434 -1.553 RESID 127 (E): 1.014 0.025 -1.811 -1.283 -0.462 -0.292 RESID 128 (Q): -4.573 -0.279 -0.258 -0.713 -1.777 -0.069 RESID 129 (V): -1.344 -0.123 -0.527 -1.430 -0.825 -0.946 RESID 130 (V): 0.158 0.144 -0.073 -5.682 -0.736 0.447 RESID 131 (N): -0.773 -0.014 2.227 -2.069 -2.431 0.100 RESID 132 (E): 0.082 -0.371 -0.513 0.121 -2.493 -0.476 RESID 133 (L): 0.561 -0.209 -0.128 -0.422 -2.473 -0.303 RESID 134 (F): -4.681 -0.181 0.487 0.287 -1.299 -1.281 RESID 135 (R): 3.197 -0.246 0.106 0.355 -2.107 -0.484 RESID 136 (D): -0.990 0.126 -0.614 -0.922 -1.565 0.496 RESID 137 (G): 1.885 ----- -1.226 -1.256 ----- -0.055 RESID 138 (V): 3.910 0.785 0.123 -0.850 -0.622 0.766 RESID 139 (N): -5.011 -1.033 -1.429 -2.293 -1.050 -1.904 RESID 140 (W): -2.261 -0.024 -0.512 -0.438 1.051 -0.490 RESID 141 (G): 0.006 ----- 1.208 0.087 ----- -0.096 RESID 142 (R): -1.228 -0.087 -0.933 -0.857 -0.628 0.587 RESID 143 (I): 0.436 0.220 0.711 1.774 -2.669 -0.792 RESID 144 (V): 1.730 0.166 0.179 1.193 -1.787 0.774 RESID 145 (A): 0.181 -0.481 -0.721 0.395 -2.005 0.081 RESID 146 (F): -0.419 0.457 0.817 -1.707 -1.221 0.079 RESID 147 (F): 4.295 -0.459 -0.144 -1.229 1.426 0.330 RESID 148 (S): -2.626 -0.636 0.878 1.141 -0.893 0.580 RESID 149 (F): 3.119 -0.520 -1.748 -1.506 -1.333 1.187 RESID 150 (G): -0.509 ----- 0.432 0.395 ----- -0.334 RESID 151 (G): -0.825 ----- -1.105 1.520 ----- 0.521 RESID 152 (A): 1.403 -0.446 0.058 0.903 -1.867 -0.021 RESID 153 (L): -0.411 -0.396 1.825 -1.615 -2.576 0.337 RESID 154 (C): 1.009 -0.235 ----- 2.284 -0.778 0.081 RESID 155 (V): -2.257 -0.285 -0.843 0.191 0.149 0.296 RESID 156 (E): -1.607 -0.311 -0.820 -1.941 -1.752 -0.512 RESID 157 (S): -2.171 ----- -1.520 0.844 -1.567 -0.186 RESID 158 (V): -2.753 0.063 1.416 0.016 -1.417 -0.655 RESID 159 (D): 2.538 0.008 -0.356 0.108 -1.134 -0.018 RESID 160 (K): -1.286 -0.092 -0.422 -1.090 -2.257 0.081 RESID 161 (E): -2.875 -0.166 -0.123 -0.506 -3.392 0.246 RESID 162 (M): -0.643 -0.713 -0.049 -2.049 -0.214 -0.225 RESID 163 (Q): -2.344 -0.239 0.700 0.072 -1.949 0.605 RESID 164 (V): -2.994 -0.057 -1.049 -1.438 -1.042 0.053 RESID 165 (L): -2.527 -0.497 -4.086 -1.367 -2.277 -0.023 RESID 166 (V): -0.841 0.085 -0.946 0.576 -1.678 -0.607 RESID 167 (S): -4.312 ----- 0.538 -1.833 -1.254 0.409 RESID 168 (R): 0.173 0.038 -2.721 -0.760 -1.652 -1.006 RESID 169 (I): 1.693 0.252 0.319 -0.372 -0.569 -0.261 RESID 170 (A): -3.753 0.031 0.017 -1.203 -1.516 -0.404 RESID 171 (A): -0.166 -0.226 1.170 -0.434 -2.149 -0.512 RESID 172 (W): 1.463 0.522 -0.144 -2.681 -1.963 0.972 RESID 173 (M): -0.128 -0.260 -2.459 0.140 -3.563 0.873 RESID 174 (A): -0.714 -0.005 -0.721 -0.494 -1.283 0.224 RESID 175 (T): -0.242 0.120 -2.085 -1.023 -0.865 0.432 RESID 176 (Y): 1.615 -0.192 1.897 1.378 -0.645 0.889 RESID 177 (L): -1.560 -0.053 -0.302 -0.172 -0.916 0.196 RESID 178 (N): 1.759 -0.253 -1.282 0.097 -0.342 0.435 RESID 179 (D): -4.777 0.282 0.199 -0.993 -1.780 0.821 RESID 180 (H): -1.437 -0.340 -0.365 -1.298 -3.326 0.456 RESID 181 (L): -5.083 0.008 -1.610 -1.762 -0.119 -0.831 RESID 182 (E): 0.134 -0.134 ----- -0.525 -2.006 0.410 RESID 184 (W): -2.561 ----- 1.003 4.923 -0.672 -0.430 RESID 185 (I): 4.391 0.484 0.850 0.078 -1.891 0.060 RESID 186 (Q): -3.120 0.017 0.955 -1.157 -1.727 0.760 RESID 187 (E): 1.510 -0.168 -1.773 -0.100 -0.788 -0.858 RESID 188 (N): 0.141 -0.138 -2.148 -1.863 -2.170 -0.453 RESID 189 (G): 0.698 ----- 2.156 -0.034 ----- 0.032 RESID 190 (G): -0.474 ----- -1.650 -0.869 ----- 1.256 RESID 191 (W): -5.643 0.115 0.629 -0.385 -0.851 0.371 RESID 192 (D): -1.336 -0.321 1.245 -0.577 -1.064 0.490 RESID 193 (T): 1.012 0.220 -1.279 -0.296 -1.252 -0.429 RESID 194 (F): -0.990 -0.049 -1.152 -1.454 -1.934 -2.397 RESID 195 (V): -2.338 -0.007 -0.271 -0.399 -0.690 -0.450 RESID 196 (E): -0.867 -0.177 -1.288 -1.476 -1.145 -0.887 RESID 197 (L): -2.811 -0.274 -1.326 -1.946 0.104 -0.575 RESID 198 (Y): -2.373 -0.085 -1.403 -2.294 -0.766 -0.500 RESID 199 (G): 3.147 ----- -1.782 -0.442 ----- -0.063 RESID 200 (N): -1.333 -0.026 0.259 -1.471 -1.435 0.218 RESID 201 (N): 4.086 0.115 -0.243 2.412 -0.268 0.274 RESID 202 (A): 1.379 0.070 0.795 -2.095 -1.622 -0.319 RESID 203 (A): 4.769 -0.356 1.280 1.170 -1.050 0.281 RESID 204 (A): 2.892 -0.262 1.701 -1.733 -0.461 -0.076 RESID 205 (E): 4.548 -0.199 1.154 1.101 -1.139 0.181 RESID 206 (S): -0.371 0.133 0.969 -0.710 -0.082 -0.378 RESID 207 (R): 3.970 -0.308 0.265 0.401 -3.131 0.424 RESID 208 (K): -0.112 0.067 0.217 -2.096 -1.302 -0.497 RESID 209 (G): 3.492 ----- -0.569 -0.574 ----- 0.339 RESID 210 (Q): -0.940 -0.242 0.282 -0.847 -1.737 -0.148 RESID 211 (E): 1.567 0.086 0.700 -0.437 -0.246 -0.256 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 202 Average Difference: -0.078 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 211 Average Difference: 0.112 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 190 Average Difference: -0.013 +/- 1.374 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 202 Average Difference: 0.785 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 2.025 ppm Count: 186 Average Difference: 1.357 +/- 1.508 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 202 Average Difference: 0.036 +/- 0.553 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 120.928 -3.639 RESID 2 (H): CA 56.562 56.562 55.157 1.405 RESID 2 (H): CB 38.023 38.023 30.686 7.337 RESID 2 (H): H 7.364 7.364 8.372 -1.008 RESID 4 (M): N 119.272 119.272 123.961 -4.689 RESID 4 (M): HA 4.120 4.120 4.552 -0.432 RESID 4 (M): C 176.438 176.438 175.228 1.210 RESID 4 (M): CA 55.341 55.341 57.137 -1.796 RESID 4 (M): CB 29.313 29.313 33.593 -4.280 RESID 4 (M): H 8.114 8.114 8.618 -0.504 RESID 5 (S): N 116.171 116.171 114.480 1.691 RESID 5 (S): HA 4.169 4.169 4.542 -0.373 RESID 5 (S): C 174.320 174.320 175.477 -1.157 RESID 5 (S): CA 57.898 57.898 59.086 -1.188 RESID 5 (S): CB 62.533 62.533 64.010 -1.477 RESID 5 (S): H 8.224 8.224 8.580 -0.356 RESID 6 (Q): N 122.317 122.317 118.943 3.374 RESID 6 (Q): HA 4.224 4.224 4.545 -0.321 RESID 6 (Q): C 176.418 176.418 176.080 0.338 RESID 6 (Q): CA 55.900 55.900 56.166 -0.266 RESID 6 (Q): CB 28.810 28.810 29.297 -0.487 RESID 6 (Q): H 8.333 8.333 8.858 -0.525 RESID 7 (S): N 116.584 116.584 114.779 1.805 RESID 7 (S): HA 4.292 4.292 4.090 0.202 RESID 7 (S): C 175.441 175.441 175.914 -0.473 RESID 7 (S): CA 57.681 57.681 61.452 -3.771 RESID 7 (S): CB 61.916 61.916 62.874 -0.958 RESID 7 (S): H 8.221 8.221 8.369 -0.148 RESID 8 (N): N 119.382 119.382 121.076 -1.694 RESID 8 (N): HA 4.508 4.508 4.768 -0.260 RESID 8 (N): C 177.259 177.259 177.363 -0.104 RESID 8 (N): CA 55.284 55.284 56.097 -0.813 RESID 8 (N): CB 36.664 36.664 38.051 -1.387 RESID 8 (N): H 8.388 8.388 8.785 -0.397 RESID 9 (R): N 119.216 119.216 119.095 0.121 RESID 9 (R): HA 3.865 3.865 4.090 -0.225 RESID 9 (R): C 176.817 176.817 178.436 -1.619 RESID 9 (R): CA 58.879 58.879 59.188 -0.309 RESID 9 (R): CB 31.310 31.310 29.456 1.854 RESID 9 (R): H 7.814 7.814 8.313 -0.499 RESID 10 (E): N 117.009 117.009 121.235 -4.226 RESID 10 (E): HA 3.833 3.833 4.073 -0.240 RESID 10 (E): C 179.475 179.475 178.294 1.181 RESID 10 (E): CA 58.800 58.800 59.013 -0.213 RESID 10 (E): CB 28.993 28.993 29.686 -0.692 RESID 10 (E): H 7.959 7.959 7.835 0.124 RESID 11 (L): N 119.956 119.956 121.512 -1.556 RESID 11 (L): HA 4.132 4.132 3.987 0.145 RESID 11 (L): C 178.096 178.096 178.525 -0.429 RESID 11 (L): CA 57.201 57.201 58.287 -1.086 RESID 11 (L): CB 39.918 39.918 41.983 -2.065 RESID 11 (L): H 7.806 7.806 8.334 -0.528 RESID 12 (V): N 117.702 117.702 118.718 -1.016 RESID 12 (V): HA 3.667 3.667 3.968 -0.301 RESID 12 (V): C 176.997 176.997 177.947 -0.950 RESID 12 (V): CA 67.088 67.088 66.269 0.819 RESID 12 (V): CB 30.968 30.968 32.043 -1.075 RESID 12 (V): H 7.690 7.690 7.746 -0.056 RESID 13 (V): N 116.390 116.390 120.840 -4.450 RESID 13 (V): HA 3.779 3.779 3.603 0.176 RESID 13 (V): C 178.416 178.416 177.504 0.912 RESID 13 (V): CA 65.912 65.912 67.080 -1.168 RESID 13 (V): CB 28.593 28.593 31.763 -3.170 RESID 13 (V): H 8.238 8.238 8.126 0.112 RESID 14 (D): N 120.318 120.318 120.880 -0.562 RESID 14 (D): HA 3.872 3.872 4.553 -0.681 RESID 14 (D): C 177.040 177.040 178.596 -1.556 RESID 14 (D): CA 57.978 57.978 57.031 0.947 RESID 14 (D): CB 42.258 42.258 40.497 1.761 RESID 14 (D): H 7.954 7.954 8.808 -0.854 RESID 15 (F): N 119.817 119.817 121.401 -1.584 RESID 15 (F): HA 4.150 4.150 4.305 -0.155 RESID 15 (F): C 177.876 177.876 177.123 0.753 RESID 15 (F): CA 62.475 62.475 61.691 0.784 RESID 15 (F): CB 38.582 38.582 39.411 -0.829 RESID 15 (F): H 8.293 8.293 8.122 0.171 RESID 16 (L): N 116.294 116.294 120.498 -4.204 RESID 16 (L): HA 3.816 3.816 4.041 -0.225 RESID 16 (L): C 175.618 175.618 178.294 -2.676 RESID 16 (L): CA 57.578 57.578 58.634 -1.056 RESID 16 (L): CB 40.340 40.340 41.939 -1.599 RESID 16 (L): H 8.736 8.736 7.727 1.009 RESID 17 (S): N 113.580 113.580 114.225 -0.645 RESID 17 (S): HA 3.771 3.771 4.062 -0.291 RESID 17 (S): C 176.980 176.980 176.635 0.345 RESID 17 (S): CA 61.654 61.654 61.623 0.031 RESID 17 (S): CB 60.854 60.854 63.212 -2.357 RESID 17 (S): H 8.352 8.352 8.073 0.279 RESID 18 (Y): N 124.508 124.508 123.081 1.427 RESID 18 (Y): HA 4.184 4.184 4.090 0.094 RESID 18 (Y): C 177.996 177.996 177.503 0.493 RESID 18 (Y): CA 59.279 59.279 61.330 -2.051 RESID 18 (Y): CB 36.345 36.345 38.397 -2.051 RESID 18 (Y): H 8.192 8.192 8.778 -0.586 RESID 19 (K): N 119.766 119.766 119.299 0.467 RESID 19 (K): HA 3.742 3.742 3.691 0.051 RESID 19 (K): C 179.974 179.974 179.076 0.898 RESID 19 (K): CA 56.083 56.083 58.385 -2.302 RESID 19 (K): CB 28.650 28.650 31.766 -3.116 RESID 19 (K): H 8.224 8.224 7.655 0.569 RESID 20 (L): N 118.032 118.032 118.932 -0.900 RESID 20 (L): HA 3.968 3.968 4.081 -0.113 RESID 20 (L): C 179.654 179.654 178.813 0.841 RESID 20 (L): CA 57.978 57.978 57.844 0.134 RESID 20 (L): CB 39.438 39.438 42.049 -2.611 RESID 20 (L): H 8.538 8.538 8.471 0.067 RESID 21 (S): N 117.253 117.253 113.826 3.427 RESID 21 (S): HA 4.292 4.292 3.920 0.372 RESID 21 (S): C 178.356 178.356 176.928 1.428 RESID 21 (S): CA 60.375 60.375 61.528 -1.153 RESID 21 (S): CB 61.836 61.836 62.651 -0.815 RESID 21 (S): H 8.265 8.265 8.292 -0.027 RESID 22 (Q): N 122.555 122.555 120.831 1.724 RESID 22 (Q): HA 3.806 3.806 3.912 -0.106 RESID 22 (Q): C 176.997 176.997 177.032 -0.035 RESID 22 (Q): CA 57.578 57.578 58.187 -0.609 RESID 22 (Q): CB 27.132 27.132 28.382 -1.250 RESID 22 (Q): H 7.614 7.614 7.968 -0.354 RESID 23 (K): N 116.070 116.070 115.715 0.355 RESID 23 (K): HA 4.238 4.238 4.254 -0.016 RESID 23 (K): C 175.419 175.419 176.158 -0.739 RESID 23 (K): CA 52.943 52.943 55.594 -2.651 RESID 23 (K): CB 31.048 31.048 33.124 -2.076 RESID 23 (K): H 7.149 7.149 7.534 -0.385 RESID 24 (G): N 105.373 105.373 106.248 -0.875 RESID 24 (G): C 173.680 173.680 174.342 -0.662 RESID 24 (G): CA 44.313 44.313 46.199 -1.886 RESID 24 (G): H 7.510 7.510 7.691 -0.181 RESID 25 (Y): N 119.630 119.630 118.975 0.655 RESID 25 (Y): HA 4.447 4.447 4.622 -0.175 RESID 25 (Y): C 174.779 174.779 173.296 1.483 RESID 25 (Y): CA 57.761 57.761 58.791 -1.030 RESID 25 (Y): CB 39.301 39.301 41.156 -1.855 RESID 25 (Y): H 7.811 7.811 7.959 -0.148 RESID 26 (S): N 115.692 115.692 113.467 2.225 RESID 26 (S): HA 4.184 4.184 4.831 -0.647 RESID 26 (S): C 173.860 173.860 174.290 -0.430 RESID 26 (S): CA 56.083 56.083 58.423 -2.340 RESID 26 (S): CB 63.275 63.275 63.747 -0.472 RESID 26 (S): H 8.465 8.465 8.121 0.344 RESID 27 (W): N 126.635 126.635 120.937 5.698 RESID 27 (W): HA 4.211 4.211 4.244 -0.033 RESID 27 (W): C 176.278 176.278 176.324 -0.046 RESID 27 (W): CA 58.400 58.400 58.763 -0.363 RESID 27 (W): CB 29.210 29.210 27.192 2.018 RESID 27 (W): H 8.784 8.784 8.877 -0.093 RESID 28 (S): N 113.615 113.615 112.982 0.633 RESID 28 (S): HA 4.238 4.238 4.321 -0.083 RESID 28 (S): C 177.719 177.719 175.493 2.226 RESID 28 (S): CA 58.640 58.640 58.532 0.108 RESID 28 (S): CB 61.996 61.996 63.106 -1.110 RESID 28 (S): H 8.060 8.060 8.195 -0.135 RESID 29 (Q): N 119.782 119.782 120.317 -0.535 RESID 29 (Q): HA 4.147 4.147 3.896 0.251 RESID 29 (Q): C 179.435 179.435 176.389 3.046 RESID 29 (Q): CA 56.379 56.379 58.054 -1.675 RESID 29 (Q): CB 27.235 27.235 28.141 -0.906 RESID 29 (Q): H 7.335 7.335 8.221 -0.886 RESID 30 (F): N 114.022 114.022 113.026 0.996 RESID 30 (F): HA 4.633 4.633 4.651 -0.018 RESID 30 (F): C 175.141 175.141 176.487 -1.346 RESID 30 (F): CA 56.163 56.163 57.493 -1.331 RESID 30 (F): CB 37.840 37.840 39.935 -2.095 RESID 30 (F): H 6.758 6.758 7.719 -0.961 RESID 31 (S): N 114.591 114.591 115.336 -0.745 RESID 31 (S): HA 4.238 4.238 4.264 -0.026 RESID 31 (S): C 173.660 173.660 174.275 -0.615 RESID 31 (S): CA 57.841 57.841 59.331 -1.490 RESID 31 (S): CB 63.275 63.275 62.454 0.821 RESID 31 (S): H 7.464 7.464 7.966 -0.502 RESID 32 (D): N 122.131 122.131 116.650 5.481 RESID 32 (D): HA 4.466 4.466 4.451 0.015 RESID 32 (D): C 175.938 175.938 175.855 0.083 RESID 32 (D): CA 53.446 53.446 55.897 -2.451 RESID 32 (D): CB 39.701 39.701 40.123 -0.422 RESID 32 (D): H 8.223 8.223 8.623 -0.400 RESID 33 (V): N 118.757 118.757 117.309 1.448 RESID 33 (V): HA 3.860 3.860 4.168 -0.308 RESID 33 (V): C 176.001 176.001 175.013 0.988 RESID 33 (V): CA 61.574 61.574 62.860 -1.286 RESID 33 (V): CB 31.310 31.310 33.109 -1.799 RESID 33 (V): H 7.819 7.819 7.912 -0.093 RESID 34 (E): N 123.761 123.761 118.740 5.021 RESID 34 (E): HA 3.919 3.919 4.071 -0.152 RESID 34 (E): C 176.340 176.340 175.724 0.616 RESID 34 (E): CA 55.523 55.523 57.469 -1.946 RESID 34 (E): CB 28.993 28.993 26.701 2.292 RESID 34 (E): H 8.310 8.310 8.345 -0.035 RESID 35 (E): N 121.432 121.432 120.695 0.737 RESID 35 (E): HA 4.224 4.224 4.325 -0.101 RESID 35 (E): C 175.838 175.838 176.369 -0.531 RESID 35 (E): CA 56.163 56.163 56.840 -0.677 RESID 35 (E): CB 28.913 28.913 30.613 -1.700 RESID 35 (E): H 8.026 8.026 8.675 -0.649 RESID 36 (N): N 119.135 119.135 115.823 3.312 RESID 36 (N): HA 4.481 4.481 4.526 -0.045 RESID 36 (N): C 174.719 174.719 173.969 0.750 RESID 36 (N): CA 52.704 52.704 53.429 -0.725 RESID 36 (N): CB 37.680 37.680 37.650 0.030 RESID 36 (N): H 8.364 8.364 8.740 -0.376 RESID 37 (R): N 121.686 121.686 116.995 4.691 RESID 37 (R): HA 4.410 4.410 4.100 0.310 RESID 37 (R): C 176.158 176.158 175.662 0.496 RESID 37 (R): CA 55.261 55.261 56.839 -1.578 RESID 37 (R): CB 29.290 29.290 30.096 -0.805 RESID 37 (R): H 8.192 8.192 8.173 0.019 RESID 38 (T): N 115.736 115.736 113.511 2.225 RESID 38 (T): HA 4.206 4.206 4.487 -0.281 RESID 38 (T): C 174.120 174.120 173.895 0.225 RESID 38 (T): CA 61.254 61.254 61.963 -0.709 RESID 38 (T): CB 68.686 68.686 69.799 -1.113 RESID 38 (T): H 8.167 8.167 8.260 -0.093 RESID 39 (E): N 123.072 123.072 121.281 1.791 RESID 39 (E): HA 4.103 4.103 4.369 -0.266 RESID 39 (E): C 175.359 175.359 174.541 0.818 RESID 39 (E): CA 55.341 55.341 56.716 -1.375 RESID 39 (E): CB 29.050 29.050 30.611 -1.561 RESID 39 (E): H 8.292 8.292 7.930 0.362 RESID 40 (A): N 126.162 126.162 128.287 -2.125 RESID 40 (A): HA 4.169 4.169 4.839 -0.670 RESID 40 (A): CA 49.587 49.587 51.086 -1.499 RESID 40 (A): CB 16.824 16.824 19.128 -2.304 RESID 40 (A): H 8.253 8.253 8.116 0.137 RESID 42 (E): N 121.009 121.009 118.223 2.786 RESID 42 (E): HA 4.049 4.049 4.443 -0.394 RESID 42 (E): C 176.857 176.857 176.707 0.150 RESID 42 (E): CA 56.322 56.322 56.850 -0.528 RESID 42 (E): CB 29.233 29.233 29.600 -0.367 RESID 42 (E): H 8.447 8.447 8.966 -0.519 RESID 43 (G): N 110.039 110.039 112.870 -2.831 RESID 43 (G): C 174.180 174.180 174.219 -0.039 RESID 43 (G): CA 44.496 44.496 45.811 -1.315 RESID 43 (G): H 8.406 8.406 8.510 -0.104 RESID 44 (T): N 113.014 113.014 113.933 -0.919 RESID 44 (T): HA 4.130 4.130 4.467 -0.337 RESID 44 (T): C 174.599 174.599 175.316 -0.717 RESID 44 (T): CA 61.174 61.174 60.764 0.410 RESID 44 (T): CB 68.766 68.766 69.947 -1.181 RESID 44 (T): H 7.952 7.952 8.066 -0.114 RESID 45 (E): N 122.904 122.904 122.270 0.634 RESID 45 (E): HA 4.157 4.157 4.036 0.121 RESID 45 (E): C 177.119 177.119 177.770 -0.651 RESID 45 (E): CA 56.140 56.140 58.828 -2.688 RESID 45 (E): CB 28.571 28.571 28.616 -0.045 RESID 45 (E): H 8.524 8.524 8.823 -0.299 RESID 46 (S): N 115.236 115.236 114.296 0.940 RESID 46 (S): HA 4.120 4.120 4.256 -0.136 RESID 46 (S): C 176.320 176.320 176.226 0.094 RESID 46 (S): CA 58.240 58.240 59.730 -1.490 RESID 46 (S): CB 62.236 62.236 62.864 -0.628 RESID 46 (S): H 8.053 8.053 7.902 0.151 RESID 47 (E): N 122.899 122.899 122.213 0.686 RESID 47 (E): C 177.319 177.319 175.233 2.086 RESID 47 (E): CA 56.882 56.882 54.869 2.013 RESID 47 (E): CB 27.155 27.155 28.529 -1.374 RESID 47 (E): H 8.455 8.455 7.766 0.689 RESID 48 (M): N 119.852 119.852 113.676 6.176 RESID 48 (M): HA 4.076 4.076 4.146 -0.070 RESID 48 (M): C 176.280 176.280 175.622 0.658 RESID 48 (M): CA 55.204 55.204 56.771 -1.567 RESID 48 (M): CB 28.993 28.993 30.507 -1.514 RESID 48 (M): H 8.112 8.112 7.574 0.538 RESID 49 (E): N 121.542 121.542 118.899 2.643 RESID 49 (E): HA 4.049 4.049 4.511 -0.462 RESID 49 (E): C 175.978 175.978 176.180 -0.202 RESID 49 (E): CA 55.843 55.843 54.350 1.493 RESID 49 (E): CB 28.970 28.970 29.603 -0.633 RESID 49 (E): H 8.318 8.318 7.894 0.424 RESID 50 (T): N 117.711 117.711 114.991 2.720 RESID 50 (T): HA 4.400 4.400 4.186 0.214 RESID 50 (T): CA 58.959 58.959 60.777 -1.818 RESID 50 (T): CB 68.606 68.606 69.651 -1.045 RESID 50 (T): H 8.161 8.161 7.951 0.210 RESID 52 (S): N 115.578 115.578 112.736 2.842 RESID 52 (S): HA 4.206 4.206 4.492 -0.286 RESID 52 (S): C 174.200 174.200 174.542 -0.342 RESID 52 (S): CA 57.818 57.818 58.673 -0.855 RESID 52 (S): CB 62.613 62.613 64.835 -2.222 RESID 52 (S): H 8.273 8.273 7.954 0.319 RESID 53 (A): N 125.481 125.481 122.835 2.646 RESID 53 (A): HA 4.130 4.130 4.549 -0.419 RESID 53 (A): C 177.676 177.676 177.571 0.105 RESID 53 (A): CA 51.665 51.665 52.703 -1.038 RESID 53 (A): CB 17.783 17.783 20.295 -2.512 RESID 53 (A): H 8.198 8.198 8.266 -0.068 RESID 54 (I): N 118.559 118.559 115.661 2.898 RESID 54 (I): HA 4.002 4.002 4.099 -0.097 RESID 54 (I): C 175.861 175.861 173.886 1.975 RESID 54 (I): CA 61.494 61.494 62.767 -1.272 RESID 54 (I): CB 37.304 37.304 38.939 -1.635 RESID 54 (I): H 7.931 7.931 7.803 0.128 RESID 55 (N): N 121.305 121.305 115.717 5.588 RESID 55 (N): HA 4.603 4.603 4.796 -0.193 RESID 55 (N): C 175.159 175.159 174.860 0.299 RESID 55 (N): CA 52.646 52.646 53.116 -0.470 RESID 55 (N): CB 37.783 37.783 40.314 -2.531 RESID 55 (N): H 8.354 8.354 7.922 0.432 RESID 56 (G): N 108.575 108.575 107.783 0.792 RESID 56 (G): C 173.083 173.083 173.244 -0.161 RESID 56 (G): CA 44.393 44.393 45.556 -1.163 RESID 56 (G): H 8.135 8.135 7.881 0.254 RESID 57 (N): N 118.964 118.964 116.700 2.264 RESID 57 (N): HA 4.577 4.577 4.422 0.155 RESID 57 (N): CA 50.249 50.249 52.985 -2.736 RESID 57 (N): CB 36.824 36.824 37.426 -0.602 RESID 57 (N): H 8.023 8.023 8.313 -0.290 RESID 59 (S): N 114.705 114.705 114.538 0.167 RESID 59 (S): HA 4.130 4.130 4.053 0.077 RESID 59 (S): C 174.182 174.182 172.881 1.301 RESID 59 (S): CA 58.217 58.217 57.527 0.690 RESID 59 (S): CB 62.133 62.133 63.484 -1.351 RESID 59 (S): H 8.199 8.199 8.145 0.054 RESID 60 (W): N 121.696 121.696 119.374 2.322 RESID 60 (W): HA 4.174 4.174 4.325 -0.151 RESID 60 (W): C 177.557 177.557 175.362 2.195 RESID 60 (W): CA 56.482 56.482 57.795 -1.313 RESID 60 (W): CB 28.274 28.274 26.275 1.999 RESID 60 (W): H 7.732 7.732 8.061 -0.329 RESID 61 (H): N 126.461 126.461 118.396 8.065 RESID 61 (H): HA 4.094 4.094 4.471 -0.377 RESID 61 (H): C 177.557 177.557 175.403 2.154 RESID 61 (H): CA 56.379 56.379 58.324 -1.945 RESID 61 (H): CB 30.032 30.032 31.088 -1.056 RESID 61 (H): H 7.869 7.869 7.873 -0.004 RESID 62 (L): N 122.899 122.899 120.359 2.540 RESID 62 (L): HA 4.262 4.262 4.415 -0.153 RESID 62 (L): C 176.717 176.717 176.698 0.019 RESID 62 (L): CA 53.982 53.982 55.565 -1.583 RESID 62 (L): CB 40.477 40.477 43.091 -2.614 RESID 62 (L): H 7.804 7.804 8.449 -0.645 RESID 63 (A): N 123.773 123.773 121.499 2.274 RESID 63 (A): HA 4.049 4.049 4.449 -0.400 RESID 63 (A): C 179.954 179.954 175.831 4.123 RESID 63 (A): CA 51.448 51.448 51.685 -0.237 RESID 63 (A): CB 17.383 17.383 20.346 -2.963 RESID 63 (A): H 8.087 8.087 7.874 0.213 RESID 64 (D): N 118.510 118.510 115.814 2.696 RESID 64 (D): HA 4.080 4.080 4.704 -0.624 RESID 64 (D): C 175.601 175.601 176.486 -0.885 RESID 64 (D): CA 53.366 53.366 54.174 -0.808 RESID 64 (D): CB 39.941 39.941 41.620 -1.679 RESID 64 (D): H 8.091 8.091 8.335 -0.244 RESID 65 (S): N 116.189 116.189 115.712 0.477 RESID 65 (S): HA 4.576 4.576 4.904 -0.328 RESID 65 (S): CA 55.443 55.443 56.133 -0.690 RESID 65 (S): CB 62.396 62.396 65.694 -3.298 RESID 65 (S): H 7.978 7.978 8.075 -0.097 RESID 67 (A): N 123.399 123.399 119.457 3.942 RESID 67 (A): HA 4.200 4.200 4.119 0.081 RESID 67 (A): C 177.579 177.579 176.780 0.799 RESID 67 (A): CA 51.528 51.528 53.161 -1.633 RESID 67 (A): CB 17.566 17.566 18.286 -0.720 RESID 67 (A): H 8.173 8.173 8.369 -0.196 RESID 68 (V): N 118.835 118.835 117.640 1.195 RESID 68 (V): HA 3.798 3.798 4.604 -0.806 RESID 68 (V): CA 61.037 61.037 62.793 -1.756 RESID 68 (V): CB 31.310 31.310 32.419 -1.109 RESID 68 (V): H 7.927 7.927 7.895 0.032 RESID 69 (N): N 121.197 121.197 120.186 1.011 RESID 69 (N): HA 4.026 4.026 4.494 -0.468 RESID 69 (N): C 175.399 175.399 175.208 0.191 RESID 69 (N): CA 52.726 52.726 53.612 -0.886 RESID 69 (N): CB 37.783 37.783 38.062 -0.279 RESID 69 (N): H 8.353 8.353 8.423 -0.070 RESID 70 (G): N 109.223 109.223 105.438 3.785 RESID 70 (G): C 177.057 177.057 173.059 3.998 RESID 70 (G): CA 44.553 44.553 44.983 -0.430 RESID 70 (G): H 8.248 8.248 8.002 0.246 RESID 71 (A): N 123.297 123.297 121.916 1.381 RESID 71 (A): HA 4.187 4.187 4.457 -0.270 RESID 71 (A): C 175.459 175.459 176.407 -0.948 RESID 71 (A): CA 51.767 51.767 53.135 -1.368 RESID 71 (A): CB 17.543 17.543 19.095 -1.552 RESID 71 (A): H 8.065 8.065 8.419 -0.354 RESID 72 (T): N 112.143 112.143 111.449 0.694 RESID 72 (T): HA 4.228 4.228 4.525 -0.297 RESID 72 (T): C 174.999 174.999 173.268 1.731 RESID 72 (T): CA 61.094 61.094 60.704 0.390 RESID 72 (T): CB 68.766 68.766 71.140 -2.374 RESID 72 (T): H 8.024 8.024 7.890 0.134 RESID 73 (G): N 110.365 110.365 108.767 1.598 RESID 73 (G): C 177.297 177.297 173.206 4.091 RESID 73 (G): CA 44.473 44.473 45.485 -1.012 RESID 73 (G): H 8.235 8.235 8.473 -0.238 RESID 74 (H): N 117.513 117.513 117.909 -0.396 RESID 74 (H): HA 3.771 3.771 4.854 -1.083 RESID 74 (H): C 177.539 177.539 174.694 2.845 RESID 74 (H): CA 58.959 58.959 56.318 2.641 RESID 74 (H): CB 27.155 27.155 32.204 -5.049 RESID 74 (H): H 7.853 7.853 8.543 -0.690 RESID 75 (S): N 116.469 116.469 115.092 1.377 RESID 75 (S): HA 4.184 4.184 4.870 -0.686 RESID 75 (S): C 174.442 174.442 174.746 -0.304 RESID 75 (S): CA 59.998 59.998 57.759 2.239 RESID 75 (S): CB 62.156 62.156 64.289 -2.133 RESID 75 (S): H 8.171 8.171 7.969 0.202 RESID 76 (S): N 117.508 117.508 118.821 -1.313 RESID 76 (S): HA 4.400 4.400 4.299 0.101 RESID 76 (S): C 176.360 176.360 174.381 1.979 RESID 76 (S): CA 60.398 60.398 60.368 0.030 RESID 76 (S): CB 61.676 61.676 63.507 -1.831 RESID 76 (S): H 8.267 8.267 8.533 -0.266 RESID 77 (S): N 116.826 116.826 112.059 4.767 RESID 77 (S): HA 4.428 4.428 4.684 -0.256 RESID 77 (S): C 174.420 174.420 172.760 1.660 RESID 77 (S): CA 58.160 58.160 57.984 0.175 RESID 77 (S): CB 62.156 62.156 65.979 -3.823 RESID 77 (S): H 8.221 8.221 7.817 0.404 RESID 78 (L): N 123.344 123.344 121.394 1.950 RESID 78 (L): HA 4.187 4.187 4.726 -0.539 RESID 78 (L): C 176.960 176.960 175.389 1.571 RESID 78 (L): CA 54.484 54.484 55.975 -1.491 RESID 78 (L): CB 40.877 40.877 43.691 -2.814 RESID 78 (L): H 8.124 8.124 8.656 -0.532 RESID 79 (D): N 120.233 120.233 119.194 1.039 RESID 79 (D): HA 4.187 4.187 4.387 -0.200 RESID 79 (D): C 175.698 175.698 174.514 1.184 RESID 79 (D): CA 53.685 53.685 55.254 -1.569 RESID 79 (D): CB 40.260 40.260 41.171 -0.911 RESID 79 (D): H 8.085 8.085 8.351 -0.266 RESID 80 (A): N 124.162 124.162 122.218 1.944 RESID 80 (A): HA 4.243 4.243 4.494 -0.251 RESID 80 (A): C 174.240 174.240 176.120 -1.880 RESID 80 (A): CA 51.745 51.745 52.051 -0.306 RESID 80 (A): CB 17.783 17.783 21.474 -3.691 RESID 80 (A): H 8.021 8.021 8.184 -0.163 RESID 81 (R): N 118.969 118.969 121.453 -2.484 RESID 81 (R): HA 3.784 3.784 4.413 -0.629 RESID 81 (R): C 175.961 175.961 175.823 0.138 RESID 81 (R): CA 60.398 60.398 56.356 4.042 RESID 81 (R): CB 31.390 31.390 31.118 0.272 RESID 81 (R): H 7.982 7.982 8.591 -0.609 RESID 82 (E): N 121.244 121.244 120.925 0.319 RESID 82 (E): HA 4.133 4.133 4.628 -0.495 RESID 82 (E): C 175.858 175.858 174.491 1.367 RESID 82 (E): CA 55.843 55.843 56.266 -0.423 RESID 82 (E): CB 28.993 28.993 31.593 -2.600 RESID 82 (E): H 8.269 8.269 8.162 0.107 RESID 83 (V): N 122.640 122.640 122.407 0.233 RESID 83 (V): HA 4.076 4.076 4.317 -0.241 RESID 83 (V): C 176.340 176.340 174.614 1.726 RESID 83 (V): CA 61.197 61.197 61.879 -0.682 RESID 83 (V): CB 29.392 29.392 32.274 -2.882 RESID 83 (V): H 8.659 8.659 8.496 0.163 RESID 84 (I): N 125.570 125.570 127.742 -2.172 RESID 84 (I): HA 3.953 3.953 4.566 -0.613 RESID 84 (I): CA 57.738 57.738 57.183 0.555 RESID 84 (I): CB 37.121 37.121 39.371 -2.250 RESID 84 (I): H 8.296 8.296 8.061 0.235 RESID 86 (M): N 121.775 121.775 119.254 2.521 RESID 86 (M): HA 4.130 4.130 4.497 -0.367 RESID 86 (M): C 174.882 174.882 175.070 -0.188 RESID 86 (M): CA 55.580 55.580 56.102 -0.522 RESID 86 (M): CB 28.890 28.890 34.548 -5.658 RESID 86 (M): H 8.269 8.269 8.516 -0.247 RESID 87 (A): N 124.741 124.741 121.304 3.437 RESID 87 (A): HA 4.160 4.160 4.748 -0.588 RESID 87 (A): CA 49.850 49.850 51.734 -1.885 RESID 87 (A): CB 17.566 17.566 21.148 -3.582 RESID 87 (A): H 8.091 8.091 7.793 0.298 RESID 88 (A): N 121.374 121.374 122.523 -1.149 RESID 88 (A): HA 4.150 4.150 4.185 -0.035 RESID 88 (A): C 180.916 180.916 177.265 3.651 RESID 88 (A): CA 52.407 52.407 52.742 -0.335 RESID 88 (A): CB 17.463 17.463 19.439 -1.976 RESID 88 (A): H 7.953 7.953 7.804 0.149 RESID 89 (V): N 119.344 119.344 120.471 -1.127 RESID 89 (V): HA 3.999 3.999 3.737 0.262 RESID 89 (V): C 176.857 176.857 176.334 0.523 RESID 89 (V): CA 61.836 61.836 65.136 -3.300 RESID 89 (V): CB 31.071 31.071 31.800 -0.729 RESID 89 (V): H 8.157 8.157 9.047 -0.890 RESID 90 (K): N 121.264 121.264 115.717 5.547 RESID 90 (K): HA 4.147 4.147 4.385 -0.238 RESID 90 (K): C 175.099 175.099 175.958 -0.859 RESID 90 (K): CA 56.083 56.083 55.431 0.652 RESID 90 (K): CB 28.913 28.913 32.010 -3.097 RESID 90 (K): H 8.521 8.521 8.107 0.414 RESID 91 (Q): N 115.895 115.895 117.978 -2.083 RESID 91 (Q): HA 4.214 4.214 4.474 -0.260 RESID 91 (Q): C 173.740 173.740 176.301 -2.561 RESID 91 (Q): CA 57.921 57.921 57.680 0.241 RESID 91 (Q): CB 27.235 27.235 31.177 -3.942 RESID 91 (Q): H 7.979 7.979 7.632 0.347 RESID 92 (A): N 119.501 119.501 124.570 -5.069 RESID 92 (A): HA 3.999 3.999 4.370 -0.371 RESID 92 (A): C 179.537 179.537 178.819 0.718 RESID 92 (A): CA 54.245 54.245 54.846 -0.601 RESID 92 (A): CB 16.767 16.767 19.062 -2.295 RESID 92 (A): H 7.669 7.669 8.252 -0.583 RESID 93 (L): N 120.335 120.335 119.593 0.742 RESID 93 (L): HA 4.103 4.103 4.010 0.093 RESID 93 (L): C 179.075 179.075 177.869 1.206 RESID 93 (L): CA 57.921 57.921 57.427 0.494 RESID 93 (L): CB 40.557 40.557 41.518 -0.961 RESID 93 (L): H 8.563 8.563 7.507 1.056 RESID 94 (R): N 118.445 118.445 118.260 0.185 RESID 94 (R): HA 4.057 4.057 3.976 0.081 RESID 94 (R): C 178.396 178.396 178.542 -0.146 RESID 94 (R): CA 59.736 59.736 58.853 0.883 RESID 94 (R): CB 28.091 28.091 29.051 -0.960 RESID 94 (R): H 8.052 8.052 8.450 -0.398 RESID 95 (E): N 115.889 115.889 120.399 -4.510 RESID 95 (E): HA 3.968 3.968 4.285 -0.317 RESID 95 (E): C 179.794 179.794 178.700 1.094 RESID 95 (E): CA 58.217 58.217 59.151 -0.934 RESID 95 (E): CB 28.091 28.091 29.734 -1.643 RESID 95 (E): H 7.747 7.747 8.378 -0.631 RESID 96 (A): N 122.893 122.893 122.111 0.782 RESID 96 (A): HA 3.972 3.972 4.281 -0.309 RESID 96 (A): C 181.473 181.473 179.643 1.830 RESID 96 (A): CA 54.302 54.302 54.949 -0.647 RESID 96 (A): CB 17.703 17.703 18.487 -0.784 RESID 96 (A): H 8.838 8.838 8.171 0.667 RESID 97 (G): N 108.575 108.575 106.057 2.518 RESID 97 (G): C 174.999 174.999 175.803 -0.804 RESID 97 (G): CA 45.991 45.991 46.644 -0.653 RESID 97 (G): H 9.110 9.110 8.137 0.973 RESID 98 (D): N 122.205 122.205 122.608 -0.403 RESID 98 (D): HA 4.265 4.265 4.784 -0.519 RESID 98 (D): C 178.715 178.715 178.378 0.337 RESID 98 (D): CA 57.019 57.019 57.029 -0.010 RESID 98 (D): CB 38.479 38.479 41.271 -2.792 RESID 98 (D): H 8.110 8.110 8.139 -0.029 RESID 99 (E): N 120.012 120.012 118.530 1.482 RESID 99 (E): HA 4.169 4.169 4.171 -0.002 RESID 99 (E): C 177.259 177.259 177.734 -0.475 RESID 99 (E): CA 55.044 55.044 59.097 -4.053 RESID 99 (E): CB 28.491 28.491 30.077 -1.586 RESID 99 (E): H 8.116 8.116 8.274 -0.158 RESID 100 (F): N 120.345 120.345 115.952 4.393 RESID 100 (F): HA 4.080 4.080 4.620 -0.540 RESID 100 (F): C 178.618 178.618 177.393 1.225 RESID 100 (F): CA 56.802 56.802 59.830 -3.028 RESID 100 (F): CB 32.908 32.908 39.912 -7.004 RESID 100 (F): H 8.511 8.511 7.688 0.823 RESID 101 (E): N 117.432 117.432 121.001 -3.569 RESID 101 (E): HA 3.838 3.838 4.216 -0.378 RESID 101 (E): C 177.339 177.339 179.094 -1.755 RESID 101 (E): CA 57.601 57.601 59.515 -1.914 RESID 101 (E): CB 28.593 28.593 30.086 -1.493 RESID 101 (E): H 7.999 7.999 8.111 -0.112 RESID 102 (L): N 116.750 116.750 117.050 -0.300 RESID 102 (L): HA 4.013 4.013 4.157 -0.144 RESID 102 (L): CA 56.083 56.083 58.074 -1.991 RESID 102 (L): CB 39.781 39.781 41.095 -1.314 RESID 102 (L): H 7.370 7.370 7.918 -0.548 RESID 103 (R): N 115.832 115.832 120.934 -5.102 RESID 103 (R): HA 4.238 4.238 3.961 0.277 RESID 103 (R): C 176.937 176.937 177.333 -0.396 RESID 103 (R): CA 58.217 58.217 58.889 -0.672 RESID 103 (R): CB 31.150 31.150 29.521 1.629 RESID 103 (R): H 7.456 7.456 7.985 -0.529 RESID 104 (Y): N 119.040 119.040 116.677 2.363 RESID 104 (Y): C 174.962 174.962 174.396 0.566 RESID 104 (Y): CA 55.204 55.204 57.630 -2.426 RESID 104 (Y): CB 35.466 35.466 38.575 -3.108 RESID 104 (Y): H 7.913 7.913 7.823 0.090 RESID 105 (R): N 119.463 119.463 119.018 0.445 RESID 105 (R): HA 3.760 3.760 4.003 -0.243 RESID 105 (R): C 175.778 175.778 175.348 0.430 RESID 105 (R): CA 57.921 57.921 56.587 1.333 RESID 105 (R): CB 27.794 27.794 29.686 -1.892 RESID 105 (R): H 7.262 7.262 7.323 -0.061 RESID 106 (R): N 118.980 118.980 122.625 -3.645 RESID 106 (R): HA 4.022 4.022 4.349 -0.327 RESID 106 (R): C 177.257 177.257 175.701 1.556 RESID 106 (R): CA 52.943 52.943 55.712 -2.769 RESID 106 (R): CB 27.554 27.554 29.352 -1.798 RESID 106 (R): H 8.446 8.446 8.514 -0.068 RESID 107 (A): N 121.800 121.800 122.808 -1.008 RESID 107 (A): HA 3.986 3.986 4.015 -0.029 RESID 107 (A): C 175.701 175.701 176.579 -0.878 RESID 107 (A): CA 54.644 54.644 54.427 0.217 RESID 107 (A): CB 17.063 17.063 19.360 -2.297 RESID 107 (A): H 7.809 7.809 7.281 0.528 RESID 108 (F): N 121.709 121.709 111.661 10.048 RESID 108 (F): HA 4.076 4.076 4.814 -0.738 RESID 108 (F): C 174.982 174.982 173.611 1.371 RESID 108 (F): CA 57.042 57.042 56.280 0.762 RESID 108 (F): CB 39.838 39.838 40.969 -1.131 RESID 108 (F): H 8.402 8.402 7.341 1.061 RESID 109 (S): N 114.597 114.597 114.917 -0.320 RESID 109 (S): HA 4.280 4.280 4.779 -0.499 RESID 109 (S): C 175.421 175.421 174.208 1.213 RESID 109 (S): CA 55.044 55.044 56.902 -1.858 RESID 109 (S): H 7.816 7.816 8.396 -0.580 RESID 110 (D): N 119.945 119.945 122.344 -2.399 RESID 110 (D): HA 4.469 4.469 4.459 0.010 RESID 110 (D): C 178.196 178.196 177.583 0.613 RESID 110 (D): CA 55.980 55.980 57.340 -1.360 RESID 110 (D): CB 37.840 37.840 40.807 -2.967 RESID 110 (D): H 8.390 8.390 8.821 -0.431 RESID 111 (L): N 120.751 120.751 118.468 2.283 RESID 111 (L): HA 3.914 3.914 3.674 0.240 RESID 111 (L): C 177.157 177.157 177.871 -0.714 RESID 111 (L): CA 57.099 57.099 57.246 -0.147 RESID 111 (L): CB 40.797 40.797 41.406 -0.609 RESID 111 (L): H 7.757 7.757 8.199 -0.442 RESID 112 (T): N 109.408 109.408 114.829 -5.421 RESID 112 (T): HA 4.113 4.113 3.747 0.366 RESID 112 (T): C 177.157 177.157 175.842 1.315 RESID 112 (T): CA 64.690 64.690 67.150 -2.460 RESID 112 (T): CB 67.407 67.407 68.574 -1.167 RESID 112 (T): H 8.330 8.330 7.665 0.665 RESID 113 (S): N 115.882 115.882 114.891 0.991 RESID 113 (S): HA 4.157 4.157 4.104 0.053 RESID 113 (S): C 175.319 175.319 175.288 0.031 RESID 113 (S): CA 59.736 59.736 60.626 -0.890 RESID 113 (S): CB 62.213 62.213 62.995 -0.781 RESID 113 (S): H 7.634 7.634 7.817 -0.183 RESID 114 (Q): N 118.527 118.527 120.297 -1.770 RESID 114 (Q): HA 3.914 3.914 3.854 0.060 RESID 114 (Q): C 175.978 175.978 177.510 -1.532 RESID 114 (Q): CA 56.459 56.459 57.776 -1.317 RESID 114 (Q): CB 28.011 28.011 28.749 -0.738 RESID 114 (Q): H 7.624 7.624 7.105 0.519 RESID 115 (L): N 118.246 118.246 117.644 0.602 RESID 115 (L): HA 3.919 3.919 3.991 -0.072 RESID 115 (L): C 176.198 176.198 176.132 0.066 RESID 115 (L): CA 54.804 54.804 54.967 -0.163 RESID 115 (L): CB 42.555 42.555 42.846 -0.291 RESID 115 (L): H 7.401 7.401 7.928 -0.527 RESID 116 (H): N 119.870 119.870 114.152 5.718 RESID 116 (H): HA 4.174 4.174 4.134 0.040 RESID 116 (H): C 174.122 174.122 174.320 -0.198 RESID 116 (H): CA 56.379 56.379 56.148 0.231 RESID 116 (H): CB 28.251 28.251 26.594 1.657 RESID 116 (H): H 8.156 8.156 7.112 1.044 RESID 117 (I): N 122.249 122.249 120.375 1.874 RESID 117 (I): HA 4.013 4.013 3.789 0.224 RESID 117 (I): C 175.998 175.998 175.657 0.341 RESID 117 (I): CA 60.717 60.717 61.922 -1.205 RESID 117 (I): CB 37.224 37.224 35.144 2.080 RESID 117 (I): H 8.660 8.660 7.843 0.817 RESID 118 (T): N 115.162 115.162 120.669 -5.507 RESID 118 (T): HA 4.173 4.173 4.918 -0.745 RESID 118 (T): CA 57.921 57.921 58.488 -0.567 RESID 118 (T): CB 63.434 63.434 70.233 -6.799 RESID 118 (T): H 8.261 8.261 7.667 0.594 RESID 120 (G): N 109.554 109.554 110.987 -1.433 RESID 120 (G): C 179.814 179.814 172.914 6.900 RESID 120 (G): CA 44.393 44.393 45.938 -1.545 RESID 120 (G): H 8.425 8.425 7.937 0.488 RESID 121 (T): N 113.221 113.221 110.402 2.819 RESID 121 (T): HA 4.173 4.173 4.658 -0.485 RESID 121 (T): C 178.096 178.096 174.379 3.717 RESID 121 (T): CA 58.777 58.777 60.426 -1.649 RESID 121 (T): CB 63.994 63.994 69.265 -5.271 RESID 121 (T): H 7.823 7.823 8.226 -0.403 RESID 122 (A): N 121.987 121.987 125.016 -3.029 RESID 122 (A): HA 4.026 4.026 3.887 0.139 RESID 122 (A): C 177.397 177.397 177.661 -0.264 RESID 122 (A): CA 52.624 52.624 52.831 -0.207 RESID 122 (A): CB 18.525 18.525 18.013 0.512 RESID 122 (A): H 7.953 7.953 8.018 -0.065 RESID 123 (Y): N 120.998 120.998 124.552 -3.554 RESID 123 (Y): HA 4.670 4.670 3.725 0.945 RESID 123 (Y): C 176.060 176.060 177.949 -1.889 RESID 123 (Y): CA 60.055 60.055 61.057 -1.002 RESID 123 (Y): CB 36.482 36.482 37.415 -0.933 RESID 123 (Y): H 8.743 8.743 7.778 0.965 RESID 124 (Q): N 115.100 115.100 119.465 -4.365 RESID 124 (Q): HA 3.838 3.838 4.033 -0.195 RESID 124 (Q): C 178.098 178.098 178.666 -0.568 RESID 124 (Q): CA 58.640 58.640 59.456 -0.817 RESID 124 (Q): CB 26.516 26.516 28.074 -1.558 RESID 124 (Q): H 8.449 8.449 8.725 -0.276 RESID 125 (S): N 114.084 114.084 115.426 -1.342 RESID 125 (S): HA 4.106 4.106 4.217 -0.111 RESID 125 (S): C 179.557 179.557 176.359 3.198 RESID 125 (S): CA 61.357 61.357 61.737 -0.381 RESID 125 (S): CB 61.357 61.357 62.976 -1.619 RESID 125 (S): H 7.258 7.258 7.396 -0.138 RESID 126 (F): N 113.299 113.299 120.582 -7.283 RESID 126 (F): HA 4.455 4.455 4.213 0.242 RESID 126 (F): C 174.879 174.879 177.747 -2.868 RESID 126 (F): CA 61.117 61.117 61.843 -0.726 RESID 126 (F): CB 37.703 37.703 38.880 -1.177 RESID 126 (F): H 6.608 6.608 8.005 -1.397 RESID 127 (E): N 119.452 119.452 118.885 0.567 RESID 127 (E): HA 3.704 3.704 3.848 -0.144 RESID 127 (E): C 176.857 176.857 178.099 -1.242 RESID 127 (E): CA 58.058 58.058 58.784 -0.726 RESID 127 (E): CB 28.890 28.890 29.525 -0.635 RESID 127 (E): H 8.552 8.552 8.792 -0.240 RESID 128 (Q): N 114.660 114.660 119.904 -5.244 RESID 128 (Q): HA 3.760 3.760 4.120 -0.360 RESID 128 (Q): C 178.356 178.356 178.276 0.080 RESID 128 (Q): CA 58.080 58.080 59.195 -1.115 RESID 128 (Q): CB 26.995 26.995 28.720 -1.725 RESID 128 (Q): H 7.508 7.508 7.739 -0.231 RESID 129 (V): N 118.145 118.145 117.126 1.019 RESID 129 (V): HA 3.593 3.593 3.721 -0.128 RESID 129 (V): C 177.756 177.756 177.633 0.123 RESID 129 (V): CA 65.090 65.090 64.987 0.103 RESID 129 (V): CB 30.249 30.249 30.346 -0.097 RESID 129 (V): H 7.031 7.031 7.710 -0.679 RESID 130 (V): N 119.575 119.575 119.886 -0.311 RESID 130 (V): HA 3.742 3.742 3.855 -0.113 RESID 130 (V): C 177.559 177.559 176.849 0.710 RESID 130 (V): CA 59.096 59.096 65.261 -6.165 RESID 130 (V): CB 29.472 29.472 31.471 -1.999 RESID 130 (V): H 7.848 7.848 7.433 0.415 RESID 131 (N): N 117.238 117.238 118.427 -1.189 RESID 131 (N): HA 4.187 4.187 4.453 -0.266 RESID 131 (N): C 178.775 178.775 176.907 1.868 RESID 131 (N): CA 54.644 54.644 56.656 -2.012 RESID 131 (N): CB 36.265 36.265 38.653 -2.388 RESID 131 (N): H 8.375 8.375 7.967 0.408 RESID 132 (E): N 118.509 118.509 118.596 -0.087 RESID 132 (E): HA 3.806 3.806 4.205 -0.399 RESID 132 (E): C 179.097 179.097 179.579 -0.482 RESID 132 (E): CA 57.978 57.978 58.408 -0.430 RESID 132 (E): CB 27.372 27.372 29.934 -2.562 RESID 132 (E): H 7.244 7.244 7.869 -0.625 RESID 133 (L): N 120.883 120.883 120.101 0.782 RESID 133 (L): HA 3.878 3.878 4.080 -0.202 RESID 133 (L): C 178.016 178.016 177.307 0.709 RESID 133 (L): CA 56.802 56.802 56.849 -0.048 RESID 133 (L): CB 39.781 39.781 41.594 -1.813 RESID 133 (L): H 7.456 7.456 7.642 -0.186 RESID 134 (F): N 113.000 113.000 115.755 -2.755 RESID 134 (F): HA 4.292 4.292 4.657 -0.365 RESID 134 (F): C 176.258 176.258 175.742 0.516 RESID 134 (F): CA 56.539 56.539 56.092 0.447 RESID 134 (F): CB 37.863 37.863 40.175 -2.312 RESID 134 (F): H 6.935 6.935 7.965 -1.030 RESID 135 (R): N 123.730 123.730 120.376 3.354 RESID 135 (R): HA 3.751 3.751 4.026 -0.275 RESID 135 (R): C 176.957 176.957 177.013 -0.056 RESID 135 (R): CA 58.937 58.937 58.469 0.468 RESID 135 (R): CB 28.011 28.011 30.156 -2.145 RESID 135 (R): H 7.141 7.141 7.833 -0.692 RESID 136 (D): N 116.640 116.640 115.928 0.712 RESID 136 (D): HA 4.651 4.651 4.639 0.012 RESID 136 (D): C 175.339 175.339 175.510 -0.171 RESID 136 (D): CA 53.343 53.343 54.067 -0.724 RESID 136 (D): CB 39.598 39.598 42.803 -3.205 RESID 136 (D): H 8.632 8.632 8.272 0.360 RESID 137 (G): N 108.518 108.518 107.359 1.159 RESID 137 (G): C 172.324 172.324 173.032 -0.708 RESID 137 (G): CA 42.795 42.795 44.666 -1.871 RESID 137 (G): H 7.475 7.475 7.509 -0.034 RESID 138 (V): N 120.611 120.611 121.708 -1.097 RESID 138 (V): HA 4.243 4.243 4.238 0.005 RESID 138 (V): C 174.160 174.160 174.872 -0.712 RESID 138 (V): CA 61.893 61.893 59.762 2.131 RESID 138 (V): CB 30.808 30.808 31.304 -0.496 RESID 138 (V): H 8.180 8.180 8.171 0.009 RESID 139 (N): N 115.573 115.573 122.292 -6.719 RESID 139 (N): HA 3.878 3.878 4.695 -0.817 RESID 139 (N): C 174.959 174.959 176.679 -1.720 RESID 139 (N): CA 51.025 51.025 54.620 -3.595 RESID 139 (N): CB 38.639 38.639 39.360 -0.721 RESID 139 (N): H 6.261 6.261 7.564 -1.303 RESID 140 (W): N 118.270 118.270 120.384 -2.114 RESID 140 (W): HA 4.521 4.521 4.603 -0.082 RESID 140 (W): C 177.976 177.976 178.622 -0.646 RESID 140 (W): CA 60.135 60.135 60.055 0.080 RESID 140 (W): CB 29.609 29.609 28.567 1.042 RESID 140 (W): H 8.410 8.410 8.652 -0.242 RESID 141 (G): N 106.190 106.190 106.641 -0.451 RESID 141 (G): C 177.297 177.297 176.413 0.884 RESID 141 (G): CA 46.471 46.471 46.282 0.189 RESID 141 (G): H 8.505 8.505 8.598 -0.093 RESID 142 (R): N 121.325 121.325 122.453 -1.128 RESID 142 (R): HA 4.076 4.076 4.337 -0.261 RESID 142 (R): C 177.457 177.457 178.221 -0.764 RESID 142 (R): CA 57.498 57.498 58.264 -0.766 RESID 142 (R): CB 29.609 29.609 30.396 -0.787 RESID 142 (R): H 8.105 8.105 7.736 0.369 RESID 143 (I): N 120.921 120.921 121.159 -0.238 RESID 143 (I): HA 3.834 3.834 3.889 -0.055 RESID 143 (I): C 177.399 177.399 176.579 0.820 RESID 143 (I): CA 65.889 65.889 65.023 0.866 RESID 143 (I): CB 35.603 35.603 38.595 -2.992 RESID 143 (I): H 7.702 7.702 8.811 -1.109 RESID 144 (V): N 120.613 120.613 119.770 0.843 RESID 144 (V): HA 3.941 3.941 3.715 0.226 RESID 144 (V): C 177.557 177.557 176.656 0.901 RESID 144 (V): CA 67.088 67.088 65.452 1.636 RESID 144 (V): CB 30.089 30.089 31.870 -1.781 RESID 144 (V): H 8.220 8.220 7.650 0.570 RESID 145 (A): N 121.207 121.207 122.881 -1.674 RESID 145 (A): HA 3.834 3.834 3.905 -0.071 RESID 145 (A): C 177.999 177.999 179.236 -1.237 RESID 145 (A): CA 54.062 54.062 54.702 -0.640 RESID 145 (A): CB 16.983 16.983 18.004 -1.021 RESID 145 (A): H 7.543 7.543 7.598 -0.055 RESID 146 (F): N 119.256 119.256 119.657 -0.401 RESID 146 (F): HA 4.643 4.643 4.485 0.158 RESID 146 (F): C 177.299 177.299 177.203 0.096 RESID 146 (F): CA 59.918 59.918 60.118 -0.201 RESID 146 (F): CB 37.863 37.863 39.088 -1.225 RESID 146 (F): H 7.996 7.996 8.021 -0.025 RESID 147 (F): N 119.810 119.810 118.937 0.873 RESID 147 (F): HA 3.816 3.816 4.128 -0.312 RESID 147 (F): C 177.399 177.399 176.783 0.616 RESID 147 (F): CA 59.119 59.119 61.831 -2.712 RESID 147 (F): CB 39.438 39.438 38.832 0.606 RESID 147 (F): H 7.832 7.832 8.321 -0.489 RESID 148 (S): N 114.707 114.707 116.525 -1.818 RESID 148 (S): HA 4.057 4.057 4.215 -0.158 RESID 148 (S): C 177.357 177.357 176.290 1.067 RESID 148 (S): CA 63.115 63.115 61.651 1.464 RESID 148 (S): CB 61.893 61.893 62.617 -0.724 RESID 148 (S): H 8.416 8.416 7.657 0.759 RESID 149 (F): N 124.318 124.318 120.490 3.828 RESID 149 (F): HA 3.872 3.872 4.387 -0.515 RESID 149 (F): C 176.338 176.338 178.460 -2.122 RESID 149 (F): CA 59.336 59.336 60.458 -1.122 RESID 149 (F): CB 37.281 37.281 38.007 -0.726 RESID 149 (F): H 9.065 9.065 7.750 1.315 RESID 150 (G): N 105.894 105.894 107.162 -1.268 RESID 150 (G): C 176.398 176.398 175.125 1.273 RESID 150 (G): CA 47.030 47.030 46.486 0.544 RESID 150 (G): H 7.932 7.932 8.135 -0.203 RESID 151 (G): N 107.425 107.425 107.328 0.097 RESID 151 (G): C 174.300 174.300 175.105 -0.805 RESID 151 (G): CA 46.950 46.950 45.013 1.937 RESID 151 (G): H 8.799 8.799 7.756 1.043 RESID 152 (A): N 124.398 124.398 125.688 -1.290 RESID 152 (A): HA 3.945 3.945 4.369 -0.424 RESID 152 (A): C 177.636 177.636 178.731 -1.095 RESID 152 (A): CA 54.142 54.142 54.121 0.021 RESID 152 (A): CB 17.063 17.063 19.038 -1.975 RESID 152 (A): H 8.219 8.219 8.543 -0.324 RESID 153 (L): N 118.881 118.881 120.310 -1.429 RESID 153 (L): HA 4.049 4.049 4.136 -0.087 RESID 153 (L): C 179.937 179.937 177.925 2.012 RESID 153 (L): CA 55.204 55.204 56.671 -1.467 RESID 153 (L): CB 40.660 40.660 41.953 -1.293 RESID 153 (L): H 8.148 8.148 7.761 0.387 RESID 154 (C): N 118.887 118.887 117.500 1.387 RESID 154 (C): HA 4.106 4.106 4.343 -0.237 RESID 154 (C): CA 63.674 63.674 61.613 2.061 RESID 154 (C): CB 25.237 25.237 26.637 -1.400 RESID 154 (C): H 8.063 8.063 8.173 -0.110 RESID 155 (V): N 118.739 118.739 120.520 -1.781 RESID 155 (V): HA 3.797 3.797 3.892 -0.095 RESID 155 (V): C 177.137 177.137 178.301 -1.164 RESID 155 (V): CA 66.129 66.129 66.457 -0.328 RESID 155 (V): CB 30.728 30.728 30.992 -0.264 RESID 155 (V): H 8.020 8.020 7.609 0.411 RESID 156 (E): N 118.953 118.953 120.461 -1.508 RESID 156 (E): HA 3.853 3.853 4.097 -0.244 RESID 156 (E): C 178.036 178.036 178.940 -0.904 RESID 156 (E): CA 58.138 58.138 59.690 -1.552 RESID 156 (E): CB 27.452 27.452 29.257 -1.805 RESID 156 (E): H 8.053 8.053 7.842 0.211 RESID 157 (S): N 113.391 113.391 116.332 -2.941 RESID 157 (S): C 175.299 175.299 176.848 -1.549 RESID 157 (S): CA 62.373 62.373 62.044 0.329 RESID 157 (S): CB 60.854 60.854 63.158 -2.304 RESID 157 (S): H 7.629 7.629 8.737 -1.108 RESID 158 (V): N 120.560 120.560 122.414 -1.854 RESID 158 (V): HA 3.704 3.704 3.896 -0.192 RESID 158 (V): C 179.255 179.255 178.388 0.867 RESID 158 (V): CA 65.729 65.729 66.370 -0.641 RESID 158 (V): CB 29.609 29.609 31.436 -1.827 RESID 158 (V): H 7.347 7.347 7.550 -0.203 RESID 159 (D): N 122.842 122.842 119.390 3.452 RESID 159 (D): HA 4.130 4.130 4.441 -0.311 RESID 159 (D): C 177.696 177.696 177.606 0.090 RESID 159 (D): CA 56.619 56.619 56.333 0.286 RESID 159 (D): CB 39.918 39.918 40.740 -0.822 RESID 159 (D): H 8.291 8.291 8.444 -0.153 RESID 160 (K): N 115.755 115.755 117.507 -1.752 RESID 160 (K): HA 4.184 4.184 4.357 -0.173 RESID 160 (K): C 174.839 174.839 176.779 -1.940 RESID 160 (K): CA 55.101 55.101 57.727 -2.626 RESID 160 (K): CB 30.488 30.488 33.704 -3.216 RESID 160 (K): H 7.548 7.548 7.606 -0.058 RESID 161 (E): N 113.992 113.992 114.959 -0.967 RESID 161 (E): HA 3.751 3.751 4.346 -0.595 RESID 161 (E): C 175.781 175.781 176.705 -0.924 RESID 161 (E): CA 56.779 56.779 56.866 -0.087 RESID 161 (E): CB 25.054 25.054 32.066 -7.012 RESID 161 (E): H 7.846 7.846 7.639 0.207 RESID 162 (M): N 118.893 118.893 117.772 1.121 RESID 162 (M): HA 3.941 3.941 3.980 -0.039 RESID 162 (M): C 176.597 176.597 176.667 -0.070 RESID 162 (M): CA 52.646 52.646 59.910 -7.264 RESID 162 (M): CB 30.488 30.488 30.879 -0.391 RESID 162 (M): H 8.412 8.412 8.765 -0.353 RESID 163 (Q): N 119.335 119.335 118.721 0.614 RESID 163 (Q): HA 3.797 3.797 4.068 -0.271 RESID 163 (Q): C 177.397 177.397 176.182 1.215 RESID 163 (Q): CA 59.176 59.176 58.663 0.513 RESID 163 (Q): CB 26.093 26.093 28.502 -2.409 RESID 163 (Q): H 8.614 8.614 8.379 0.235 RESID 164 (V): N 116.963 116.963 115.845 1.118 RESID 164 (V): HA 3.806 3.806 4.242 -0.436 RESID 164 (V): C 175.459 175.459 174.145 1.314 RESID 164 (V): CA 62.852 62.852 61.513 1.339 RESID 164 (V): CB 30.089 30.089 30.472 -0.383 RESID 164 (V): H 7.918 7.918 7.887 0.031 RESID 165 (L): N 117.136 117.136 120.053 -2.917 RESID 165 (L): HA 3.825 3.825 4.816 -0.991 RESID 165 (L): C 174.579 174.579 177.319 -2.740 RESID 165 (L): CA 55.683 55.683 56.325 -0.642 RESID 165 (L): CB 39.678 39.678 43.779 -4.101 RESID 165 (L): H 7.734 7.734 8.173 -0.439 RESID 166 (V): N 119.429 119.429 121.553 -2.124 RESID 166 (V): HA 3.724 3.724 3.662 0.062 RESID 166 (V): C 176.817 176.817 177.740 -0.923 RESID 166 (V): CA 66.848 66.848 66.405 0.443 RESID 166 (V): CB 29.370 29.370 31.594 -2.224 RESID 166 (V): H 7.330 7.330 7.937 -0.607 RESID 167 (S): N 110.701 110.701 114.569 -3.868 RESID 167 (S): C 176.737 176.737 176.524 0.213 RESID 167 (S): CA 60.215 60.215 61.305 -1.090 RESID 167 (S): CB 61.654 61.654 63.075 -1.421 RESID 167 (S): H 8.124 8.124 7.772 0.352 RESID 168 (R): N 122.947 122.947 121.782 1.165 RESID 168 (R): HA 3.686 3.686 3.853 -0.167 RESID 168 (R): C 175.439 175.439 178.190 -2.751 RESID 168 (R): CA 57.898 57.898 57.720 0.178 RESID 168 (R): CB 28.011 28.011 29.948 -1.937 RESID 168 (R): H 6.597 6.597 7.888 -1.292 RESID 169 (I): N 118.197 118.197 120.759 -2.562 RESID 169 (I): HA 4.057 4.057 4.138 -0.081 RESID 169 (I): C 177.779 177.779 177.286 0.493 RESID 169 (I): CA 64.131 64.131 64.981 -0.850 RESID 169 (I): CB 36.961 36.961 38.135 -1.174 RESID 169 (I): H 7.931 7.931 8.826 -0.895 RESID 170 (A): N 119.181 119.181 120.801 -1.620 RESID 170 (A): HA 4.076 4.076 4.187 -0.111 RESID 170 (A): C 179.195 179.195 179.031 0.164 RESID 170 (A): CA 53.902 53.902 54.941 -1.039 RESID 170 (A): CB 16.824 16.824 18.168 -1.344 RESID 170 (A): H 7.644 7.644 7.849 -0.205 RESID 171 (A): N 120.392 120.392 122.589 -2.197 RESID 171 (A): HA 3.968 3.968 4.046 -0.078 RESID 171 (A): C 180.833 180.833 179.708 1.125 RESID 171 (A): CA 54.142 54.142 54.656 -0.514 RESID 171 (A): CB 16.504 16.504 18.259 -1.755 RESID 171 (A): H 7.251 7.251 7.524 -0.273 RESID 172 (W): N 121.353 121.353 118.675 2.678 RESID 172 (W): HA 4.466 4.466 4.237 0.229 RESID 172 (W): C 178.136 178.136 178.707 -0.571 RESID 172 (W): CA 57.019 57.019 59.838 -2.819 RESID 172 (W): CB 27.292 27.292 28.970 -1.678 RESID 172 (W): H 8.942 8.942 8.307 0.635 RESID 173 (M): N 117.231 117.231 118.485 -1.254 RESID 173 (M): HA 4.130 4.130 4.092 0.038 RESID 173 (M): C 176.158 176.158 178.278 -2.120 RESID 173 (M): CA 60.238 60.238 57.969 2.269 RESID 173 (M): CB 28.833 28.833 31.762 -2.929 RESID 173 (M): H 8.850 8.850 7.833 1.017 RESID 174 (A): N 120.883 120.883 121.337 -0.454 RESID 174 (A): HA 4.057 4.057 4.003 0.054 RESID 174 (A): C 178.875 178.875 179.779 -0.904 RESID 174 (A): CA 54.861 54.861 55.318 -0.457 RESID 174 (A): CB 16.687 16.687 18.109 -1.422 RESID 174 (A): H 8.179 8.179 8.126 0.053 RESID 175 (T): N 116.606 116.606 116.862 -0.256 RESID 175 (T): HA 4.057 4.057 3.938 0.119 RESID 175 (T): C 174.782 174.782 176.711 -1.929 RESID 175 (T): CA 66.209 66.209 67.386 -1.177 RESID 175 (T): CB 68.046 68.046 68.992 -0.946 RESID 175 (T): H 8.533 8.533 8.340 0.193 RESID 176 (Y): N 123.299 123.299 122.044 1.255 RESID 176 (Y): HA 4.130 4.130 4.331 -0.201 RESID 176 (Y): C 179.255 179.255 177.643 1.612 RESID 176 (Y): CA 62.373 62.373 61.794 0.579 RESID 176 (Y): CB 37.863 37.863 38.521 -0.658 RESID 176 (Y): H 8.839 8.839 7.968 0.871 RESID 177 (L): N 119.582 119.582 120.678 -1.096 RESID 177 (L): HA 3.723 3.723 3.858 -0.135 RESID 177 (L): C 177.979 177.979 178.002 -0.023 RESID 177 (L): CA 58.457 58.457 58.685 -0.228 RESID 177 (L): CB 41.276 41.276 42.344 -1.068 RESID 177 (L): H 8.762 8.762 8.719 0.043 RESID 178 (N): N 117.329 117.329 115.075 2.254 RESID 178 (N): HA 4.224 4.224 4.468 -0.244 RESID 178 (N): C 176.021 176.021 176.821 -0.800 RESID 178 (N): CA 55.843 55.843 55.266 0.577 RESID 178 (N): CB 38.103 38.103 38.211 -0.108 RESID 178 (N): H 8.343 8.343 8.044 0.299 RESID 179 (D): N 115.272 115.272 119.691 -4.419 RESID 179 (D): HA 4.689 4.689 4.395 0.294 RESID 179 (D): C 177.557 177.557 177.141 0.416 RESID 179 (D): CA 55.900 55.900 56.780 -0.880 RESID 179 (D): CB 39.279 39.279 41.111 -1.832 RESID 179 (D): H 8.440 8.440 7.726 0.714 RESID 180 (H): N 111.652 111.652 113.897 -2.245 RESID 180 (H): HA 4.319 4.319 4.778 -0.459 RESID 180 (H): C 175.479 175.479 176.362 -0.883 RESID 180 (H): CA 55.421 55.421 56.772 -1.351 RESID 180 (H): CB 29.609 29.609 32.869 -3.260 RESID 180 (H): H 8.095 8.095 7.727 0.368 RESID 181 (L): N 116.951 116.951 122.206 -5.255 RESID 181 (L): HA 4.346 4.346 4.263 0.083 RESID 181 (L): C 176.160 176.160 178.125 -1.965 RESID 181 (L): CA 55.021 55.021 56.142 -1.121 RESID 181 (L): CB 41.756 41.756 41.334 0.422 RESID 181 (L): H 7.203 7.203 8.072 -0.869 RESID 182 (E): N 121.444 121.444 121.916 -0.472 RESID 182 (E): HA 4.020 4.020 4.341 -0.321 RESID 182 (E): CA 61.014 61.014 61.367 -0.353 RESID 182 (E): CB 25.956 25.956 27.999 -2.043 RESID 182 (E): H 8.584 8.584 8.210 0.374 RESID 184 (W): N 117.788 117.788 121.107 -3.319 RESID 184 (W): C 179.217 179.217 178.583 0.634 RESID 184 (W): CA 65.672 65.672 61.329 4.343 RESID 184 (W): CB 29.073 29.073 29.352 -0.279 RESID 184 (W): H 7.065 7.065 7.543 -0.478 RESID 185 (I): N 121.986 121.986 118.502 3.484 RESID 185 (I): HA 3.909 3.909 3.558 0.351 RESID 185 (I): C 178.655 178.655 177.897 0.758 RESID 185 (I): CA 65.272 65.272 65.641 -0.369 RESID 185 (I): CB 35.945 35.945 37.733 -1.788 RESID 185 (I): H 8.397 8.397 8.844 -0.447 RESID 186 (Q): N 116.438 116.438 119.861 -3.423 RESID 186 (Q): HA 3.834 3.834 3.857 -0.023 RESID 186 (Q): C 179.035 179.035 178.389 0.646 RESID 186 (Q): CA 57.818 57.818 58.739 -0.920 RESID 186 (Q): CB 26.813 26.813 28.118 -1.305 RESID 186 (Q): H 8.363 8.363 7.829 0.534 RESID 187 (E): N 118.723 118.723 117.144 1.579 RESID 187 (E): HA 3.914 3.914 4.085 -0.171 RESID 187 (E): C 176.458 176.458 178.301 -1.843 RESID 187 (E): CA 57.019 57.019 58.616 -1.597 RESID 187 (E): CB 28.411 28.411 29.810 -1.399 RESID 187 (E): H 7.507 7.507 8.511 -1.004 RESID 188 (N): N 116.679 116.679 117.395 -0.716 RESID 188 (N): HA 4.292 4.292 4.849 -0.557 RESID 188 (N): C 173.620 173.620 177.363 -3.743 RESID 188 (N): CA 52.863 52.863 54.623 -1.760 RESID 188 (N): CB 36.721 36.721 38.943 -2.222 RESID 188 (N): H 7.090 7.090 8.202 -1.112 RESID 189 (G): N 104.897 104.897 107.564 -2.667 RESID 189 (G): C 175.658 175.658 175.238 0.420 RESID 189 (G): CA 44.792 44.792 45.704 -0.912 RESID 189 (G): H 7.339 7.339 7.402 -0.063 RESID 190 (G): N 108.267 108.267 108.790 -0.523 RESID 190 (G): C 173.021 173.021 175.645 -2.624 RESID 190 (G): CA 43.354 43.354 44.743 -1.389 RESID 190 (G): H 8.454 8.454 7.792 0.662 RESID 191 (W): N 118.009 118.009 123.814 -5.805 RESID 191 (W): HA 4.319 4.319 4.298 0.021 RESID 191 (W): C 178.136 178.136 177.642 0.494 RESID 191 (W): CA 59.416 59.416 59.514 -0.098 RESID 191 (W): CB 28.650 28.650 29.449 -0.799 RESID 191 (W): H 8.684 8.684 8.077 0.607 RESID 192 (D): N 117.348 117.348 117.317 0.031 RESID 192 (D): HA 4.243 4.243 4.520 -0.277 RESID 192 (D): C 179.058 179.058 178.096 0.962 RESID 192 (D): CA 56.859 56.859 57.084 -0.224 RESID 192 (D): CB 39.279 39.279 40.590 -1.311 RESID 192 (D): H 8.843 8.843 8.868 -0.025 RESID 193 (T): N 116.159 116.159 115.693 0.466 RESID 193 (T): HA 4.373 4.373 4.184 0.189 RESID 193 (T): C 174.979 174.979 176.660 -1.681 RESID 193 (T): CA 65.649 65.649 65.435 0.214 RESID 193 (T): CB 67.327 67.327 68.941 -1.614 RESID 193 (T): H 7.442 7.442 7.255 0.187 RESID 194 (F): N 121.832 121.832 122.669 -0.837 RESID 194 (F): HA 4.280 4.280 4.270 0.010 RESID 194 (F): C 176.418 176.418 177.101 -0.683 RESID 194 (F): CA 61.014 61.014 61.039 -0.025 RESID 194 (F): CB 36.881 36.881 39.567 -2.686 RESID 194 (F): H 6.528 6.528 8.726 -2.198 RESID 195 (V): N 117.028 117.028 115.772 1.256 RESID 195 (V): HA 3.724 3.724 4.254 -0.530 RESID 195 (V): C 178.078 178.078 177.405 0.673 RESID 195 (V): CA 65.752 65.752 64.829 0.923 RESID 195 (V): CB 30.488 30.488 31.831 -1.343 RESID 195 (V): H 7.765 7.765 7.832 -0.067 RESID 196 (E): N 120.188 120.188 119.570 0.618 RESID 196 (E): HA 3.968 3.968 4.251 -0.283 RESID 196 (E): C 177.976 177.976 177.429 0.547 RESID 196 (E): CA 58.320 58.320 57.199 1.121 RESID 196 (E): CB 28.673 28.673 30.285 -1.612 RESID 196 (E): H 7.489 7.489 8.074 -0.585 RESID 197 (L): N 117.167 117.167 117.605 -0.438 RESID 197 (L): HA 3.833 3.833 3.919 -0.086 RESID 197 (L): C 178.376 178.376 177.103 1.273 RESID 197 (L): CA 55.900 55.900 55.769 0.131 RESID 197 (L): CB 42.395 42.395 40.783 1.612 RESID 197 (L): H 7.585 7.585 7.504 0.081 RESID 198 (Y): N 115.527 115.527 119.746 -4.219 RESID 198 (Y): HA 4.184 4.184 4.252 -0.068 RESID 198 (Y): C 176.577 176.577 176.351 0.226 RESID 198 (Y): CA 58.377 58.377 59.792 -1.415 RESID 198 (Y): CB 37.521 37.521 38.713 -1.192 RESID 198 (Y): H 8.076 8.076 8.335 -0.259 RESID 199 (G): N 108.390 108.390 104.629 3.761 RESID 199 (G): C 173.640 173.640 174.358 -0.718 RESID 199 (G): CA 44.553 44.553 45.018 -0.465 RESID 199 (G): H 8.051 8.051 8.005 0.046 RESID 200 (N): N 118.395 118.395 117.071 1.324 RESID 200 (N): HA 4.484 4.484 4.116 0.368 RESID 200 (N): C 175.081 175.081 173.807 1.274 RESID 200 (N): CA 52.784 52.784 54.120 -1.336 RESID 200 (N): CB 37.441 37.441 37.361 0.080 RESID 200 (N): H 8.334 8.334 8.631 -0.297 RESID 201 (N): N 118.832 118.832 115.837 2.995 RESID 201 (N): HA 4.540 4.540 4.643 -0.103 RESID 201 (N): C 175.239 175.239 174.824 0.415 RESID 201 (N): CA 55.660 55.660 52.668 2.992 RESID 201 (N): CB 37.441 37.441 39.157 -1.716 RESID 201 (N): H 8.368 8.368 7.791 0.577 RESID 202 (A): N 123.342 123.342 123.015 0.327 RESID 202 (A): HA 4.243 4.243 3.811 0.432 RESID 202 (A): C 178.056 178.056 176.412 1.644 RESID 202 (A): CA 52.384 52.384 53.608 -1.224 RESID 202 (A): CB 17.543 17.543 18.609 -1.066 RESID 202 (A): H 8.096 8.096 8.013 0.083 RESID 203 (A): N 121.662 121.662 117.466 4.196 RESID 203 (A): HA 4.076 4.076 2.698 1.378 RESID 203 (A): C 178.056 178.056 175.831 2.225 RESID 203 (A): CA 52.224 52.224 50.874 1.350 RESID 203 (A): CB 17.303 17.303 18.814 -1.511 RESID 203 (A): H 8.056 8.056 7.159 0.897 RESID 204 (A): N 122.194 122.194 118.789 3.405 RESID 204 (A): HA 3.968 3.968 4.185 -0.217 RESID 204 (A): C 178.516 178.516 176.782 1.734 RESID 204 (A): CA 52.384 52.384 53.504 -1.120 RESID 204 (A): CB 17.303 17.303 17.702 -0.399 RESID 204 (A): H 7.958 7.958 7.908 0.050 RESID 205 (E): N 118.602 118.602 115.087 3.515 RESID 205 (E): HA 3.995 3.995 4.321 -0.326 RESID 205 (E): C 177.137 177.137 176.567 0.570 RESID 205 (E): CA 56.699 56.699 56.712 -0.013 RESID 205 (E): CB 28.411 28.411 30.185 -1.774 RESID 205 (E): H 8.206 8.206 8.120 0.086 RESID 206 (S): N 115.357 115.357 114.411 0.946 RESID 206 (S): HA 4.184 4.184 4.009 0.175 RESID 206 (S): C 174.719 174.719 172.707 2.012 RESID 206 (S): CA 58.377 58.377 59.125 -0.748 RESID 206 (S): CB 62.373 62.373 62.868 -0.495 RESID 206 (S): H 8.052 8.052 8.096 -0.044 RESID 207 (R): N 121.838 121.838 118.292 3.546 RESID 207 (R): HA 4.157 4.157 4.342 -0.185 RESID 207 (R): C 175.978 175.978 174.914 1.064 RESID 207 (R): CA 55.740 55.740 55.488 0.252 RESID 207 (R): CB 28.571 28.571 31.776 -3.205 RESID 207 (R): H 8.007 8.007 7.589 0.418 RESID 208 (K): N 121.204 121.204 126.234 -5.030 RESID 208 (K): HA 4.211 4.211 4.188 0.023 RESID 208 (K): C 177.157 177.157 176.873 0.284 RESID 208 (K): CA 56.220 56.220 57.088 -0.868 RESID 208 (K): CB 31.128 31.128 33.017 -1.889 RESID 208 (K): H 8.178 8.178 8.640 -0.462 RESID 209 (G): N 109.526 109.526 106.846 2.680 RESID 209 (G): C 173.900 173.900 174.809 -0.909 RESID 209 (G): CA 44.553 44.553 44.842 -0.289 RESID 209 (G): H 8.347 8.347 7.976 0.371 RESID 210 (Q): N 119.207 119.207 121.364 -2.157 RESID 210 (Q): HA 4.157 4.157 3.984 0.173 RESID 210 (Q): C 176.877 176.877 176.884 -0.007 RESID 210 (Q): CA 55.101 55.101 57.408 -2.307 RESID 210 (Q): CB 28.011 28.011 28.839 -0.828 RESID 210 (Q): H 8.060 8.060 8.564 -0.504 RESID 211 (E): N 121.114 121.114 116.896 4.218 RESID 211 (E): HA 4.187 4.187 3.965 0.222 RESID 211 (E): C 175.741 175.741 175.153 0.588 RESID 211 (E): CA 56.300 56.300 57.712 -1.412 RESID 211 (E): CB 28.913 28.913 28.897 0.016 RESID 211 (E): H 8.519 8.519 8.599 -0.080 N HA C CA CB H RESID 4 (M): -4.689 -0.432 1.210 -1.796 -4.280 -0.504 RESID 5 (S): 1.691 -0.373 -1.157 -1.188 -1.477 -0.356 RESID 6 (Q): 3.374 -0.321 0.338 -0.266 -0.487 -0.525 RESID 7 (S): 1.805 0.202 -0.473 -3.771 -0.958 -0.148 RESID 8 (N): -1.694 -0.260 -0.104 -0.813 -1.387 -0.397 RESID 9 (R): 0.121 -0.225 -1.619 -0.309 1.854 -0.499 RESID 10 (E): -4.226 -0.240 1.181 -0.213 -0.692 0.124 RESID 11 (L): -1.556 0.145 -0.429 -1.086 -2.065 -0.528 RESID 12 (V): -1.016 -0.301 -0.950 0.819 -1.075 -0.056 RESID 13 (V): -4.450 0.176 0.912 -1.168 -3.170 0.112 RESID 14 (D): -0.562 -0.681 -1.556 0.947 1.761 -0.854 RESID 15 (F): -1.584 -0.155 0.753 0.784 -0.829 0.171 RESID 16 (L): -4.204 -0.225 -2.676 -1.056 -1.599 1.009 RESID 17 (S): -0.645 -0.291 0.345 0.031 -2.357 0.279 RESID 18 (Y): 1.427 0.094 0.493 -2.051 -2.051 -0.586 RESID 19 (K): 0.467 0.051 0.898 -2.302 -3.116 0.569 RESID 20 (L): -0.900 -0.113 0.841 0.134 -2.611 0.067 RESID 21 (S): 3.427 0.372 1.428 -1.153 -0.815 -0.027 RESID 22 (Q): 1.724 -0.106 -0.035 -0.609 -1.250 -0.354 RESID 23 (K): 0.355 -0.016 -0.739 -2.651 -2.076 -0.385 RESID 24 (G): -0.875 ----- -0.662 -1.886 ----- -0.181 RESID 25 (Y): 0.655 -0.175 1.483 -1.030 -1.855 -0.148 RESID 26 (S): 2.225 -0.647 -0.430 -2.340 -0.472 0.344 RESID 27 (W): 5.698 -0.033 -0.046 -0.363 2.018 -0.093 RESID 28 (S): 0.633 -0.083 2.226 0.108 -1.110 -0.135 RESID 29 (Q): -0.535 0.251 3.046 -1.675 -0.906 -0.886 RESID 30 (F): 0.996 -0.018 -1.346 -1.331 -2.095 -0.961 RESID 31 (S): -0.745 -0.026 -0.615 -1.490 0.821 -0.502 RESID 32 (D): 5.481 0.015 0.083 -2.451 -0.422 -0.400 RESID 33 (V): 1.448 -0.308 0.988 -1.286 -1.799 -0.093 RESID 34 (E): 5.021 -0.152 0.616 -1.946 2.292 -0.035 RESID 35 (E): 0.737 -0.101 -0.531 -0.677 -1.700 -0.649 RESID 36 (N): 3.312 -0.045 0.750 -0.725 0.030 -0.376 RESID 37 (R): 4.691 0.310 0.496 -1.578 -0.805 0.019 RESID 38 (T): 2.225 -0.281 0.225 -0.709 -1.113 -0.093 RESID 39 (E): 1.791 -0.266 0.818 -1.375 -1.561 0.362 RESID 40 (A): -2.125 -0.670 ----- -1.499 -2.304 0.137 RESID 42 (E): 2.786 -0.394 0.150 -0.528 -0.367 -0.519 RESID 43 (G): -2.831 ----- -0.039 -1.315 ----- -0.104 RESID 44 (T): -0.919 -0.337 -0.717 0.410 -1.181 -0.114 RESID 45 (E): 0.634 0.121 -0.651 -2.688 -0.045 -0.299 RESID 46 (S): 0.940 -0.136 0.094 -1.490 -0.628 0.151 RESID 47 (E): 0.686 ----- 2.086 2.013 -1.374 0.689 RESID 48 (M): 6.176 -0.070 0.658 -1.567 -1.514 0.538 RESID 49 (E): 2.643 -0.462 -0.202 1.493 -0.633 0.424 RESID 50 (T): 2.720 0.214 ----- -1.818 -1.045 0.210 RESID 52 (S): 2.842 -0.286 -0.342 -0.855 -2.222 0.319 RESID 53 (A): 2.646 -0.419 0.105 -1.038 -2.512 -0.068 RESID 54 (I): 2.898 -0.097 1.975 -1.272 -1.635 0.128 RESID 55 (N): 5.588 -0.193 0.299 -0.470 -2.531 0.432 RESID 56 (G): 0.792 ----- -0.161 -1.163 ----- 0.254 RESID 57 (N): 2.264 0.155 ----- -2.736 -0.602 -0.290 RESID 59 (S): 0.167 0.077 1.301 0.690 -1.351 0.054 RESID 60 (W): 2.322 -0.151 2.195 -1.313 1.999 -0.329 RESID 61 (H): 8.065 -0.377 2.154 -1.945 -1.056 -0.004 RESID 62 (L): 2.540 -0.153 0.019 -1.583 -2.614 -0.645 RESID 63 (A): 2.274 -0.400 4.123 -0.237 -2.963 0.213 RESID 64 (D): 2.696 -0.624 -0.885 -0.808 -1.679 -0.244 RESID 65 (S): 0.477 -0.328 ----- -0.690 -3.298 -0.097 RESID 67 (A): 3.942 0.081 0.799 -1.633 -0.720 -0.196 RESID 68 (V): 1.195 -0.806 ----- -1.756 -1.109 0.032 RESID 69 (N): 1.011 -0.468 0.191 -0.886 -0.279 -0.070 RESID 70 (G): 3.785 ----- 3.998 -0.430 ----- 0.246 RESID 71 (A): 1.381 -0.270 -0.948 -1.368 -1.552 -0.354 RESID 72 (T): 0.694 -0.297 1.731 0.390 -2.374 0.134 RESID 73 (G): 1.598 ----- 4.091 -1.012 ----- -0.238 RESID 74 (H): -0.396 -1.083 2.845 2.641 -5.049 -0.690 RESID 75 (S): 1.377 -0.686 -0.304 2.239 -2.133 0.202 RESID 76 (S): -1.313 0.101 1.979 0.030 -1.831 -0.266 RESID 77 (S): 4.767 -0.256 1.660 0.175 -3.823 0.404 RESID 78 (L): 1.950 -0.539 1.571 -1.491 -2.814 -0.532 RESID 79 (D): 1.039 -0.200 1.184 -1.569 -0.911 -0.266 RESID 80 (A): 1.944 -0.251 -1.880 -0.306 -3.691 -0.163 RESID 81 (R): -2.484 -0.629 0.138 4.042 0.272 -0.609 RESID 82 (E): 0.319 -0.495 1.367 -0.423 -2.600 0.107 RESID 83 (V): 0.233 -0.241 1.726 -0.682 -2.882 0.163 RESID 84 (I): -2.172 -0.613 ----- 0.555 -2.250 0.235 RESID 86 (M): 2.521 -0.367 -0.188 -0.522 -5.658 -0.247 RESID 87 (A): 3.437 -0.588 ----- -1.885 -3.582 0.298 RESID 88 (A): -1.149 -0.035 3.651 -0.335 -1.976 0.149 RESID 89 (V): -1.127 0.262 0.523 -3.300 -0.729 -0.890 RESID 90 (K): 5.547 -0.238 -0.859 0.652 -3.097 0.414 RESID 91 (Q): -2.083 -0.260 -2.561 0.241 -3.942 0.347 RESID 92 (A): -5.069 -0.371 0.718 -0.601 -2.295 -0.583 RESID 93 (L): 0.742 0.093 1.206 0.494 -0.961 1.056 RESID 94 (R): 0.185 0.081 -0.146 0.883 -0.960 -0.398 RESID 95 (E): -4.510 -0.317 1.094 -0.934 -1.643 -0.631 RESID 96 (A): 0.782 -0.309 1.830 -0.647 -0.784 0.667 RESID 97 (G): 2.518 ----- -0.804 -0.653 ----- 0.973 RESID 98 (D): -0.403 -0.519 0.337 -0.010 -2.792 -0.029 RESID 99 (E): 1.482 -0.002 -0.475 -4.053 -1.586 -0.158 RESID 100 (F): 4.393 -0.540 1.225 -3.028 -7.004 0.823 RESID 101 (E): -3.569 -0.378 -1.755 -1.914 -1.493 -0.112 RESID 102 (L): -0.300 -0.144 ----- -1.991 -1.314 -0.548 RESID 103 (R): -5.102 0.277 -0.396 -0.672 1.629 -0.529 RESID 104 (Y): 2.363 ----- 0.566 -2.426 -3.108 0.090 RESID 105 (R): 0.445 -0.243 0.430 1.333 -1.892 -0.061 RESID 106 (R): -3.645 -0.327 1.556 -2.769 -1.798 -0.068 RESID 107 (A): -1.008 -0.029 -0.878 0.217 -2.297 0.528 RESID 108 (F): 10.048 -0.738 1.371 0.762 -1.131 1.061 RESID 109 (S): -0.320 -0.499 1.213 -1.858 ----- -0.580 RESID 110 (D): -2.399 0.010 0.613 -1.360 -2.967 -0.431 RESID 111 (L): 2.283 0.240 -0.714 -0.147 -0.609 -0.442 RESID 112 (T): -5.421 0.366 1.315 -2.460 -1.167 0.665 RESID 113 (S): 0.991 0.053 0.031 -0.890 -0.781 -0.183 RESID 114 (Q): -1.770 0.060 -1.532 -1.317 -0.738 0.519 RESID 115 (L): 0.602 -0.072 0.066 -0.163 -0.291 -0.527 RESID 116 (H): 5.718 0.040 -0.198 0.231 1.657 1.044 RESID 117 (I): 1.874 0.224 0.341 -1.205 2.080 0.817 RESID 118 (T): -5.507 -0.745 ----- -0.567 -6.799 0.594 RESID 120 (G): -1.433 ----- 6.900 -1.545 ----- 0.488 RESID 121 (T): 2.819 -0.485 3.717 -1.649 -5.271 -0.403 RESID 122 (A): -3.029 0.139 -0.264 -0.207 0.512 -0.065 RESID 123 (Y): -3.554 0.945 -1.889 -1.002 -0.933 0.965 RESID 124 (Q): -4.365 -0.195 -0.568 -0.817 -1.558 -0.276 RESID 125 (S): -1.342 -0.111 3.198 -0.381 -1.619 -0.138 RESID 126 (F): -7.283 0.242 -2.868 -0.726 -1.177 -1.397 RESID 127 (E): 0.567 -0.144 -1.242 -0.726 -0.635 -0.240 RESID 128 (Q): -5.244 -0.360 0.080 -1.115 -1.725 -0.231 RESID 129 (V): 1.019 -0.128 0.123 0.103 -0.097 -0.679 RESID 130 (V): -0.311 -0.113 0.710 -6.165 -1.999 0.415 RESID 131 (N): -1.189 -0.266 1.868 -2.012 -2.388 0.408 RESID 132 (E): -0.087 -0.399 -0.482 -0.430 -2.562 -0.625 RESID 133 (L): 0.782 -0.202 0.709 -0.048 -1.813 -0.186 RESID 134 (F): -2.755 -0.365 0.516 0.447 -2.312 -1.030 RESID 135 (R): 3.354 -0.275 -0.056 0.468 -2.145 -0.692 RESID 136 (D): 0.712 0.012 -0.171 -0.724 -3.205 0.360 RESID 137 (G): 1.159 ----- -0.708 -1.871 ----- -0.034 RESID 138 (V): -1.097 0.005 -0.712 2.131 -0.496 0.009 RESID 139 (N): -6.719 -0.817 -1.720 -3.595 -0.721 -1.303 RESID 140 (W): -2.114 -0.082 -0.646 0.080 1.042 -0.242 RESID 141 (G): -0.451 ----- 0.884 0.189 ----- -0.093 RESID 142 (R): -1.128 -0.261 -0.764 -0.766 -0.787 0.369 RESID 143 (I): -0.238 -0.055 0.820 0.866 -2.992 -1.109 RESID 144 (V): 0.843 0.226 0.901 1.636 -1.781 0.570 RESID 145 (A): -1.674 -0.071 -1.237 -0.640 -1.021 -0.055 RESID 146 (F): -0.401 0.158 0.096 -0.201 -1.225 -0.025 RESID 147 (F): 0.873 -0.312 0.616 -2.712 0.606 -0.489 RESID 148 (S): -1.818 -0.158 1.067 1.464 -0.724 0.759 RESID 149 (F): 3.828 -0.515 -2.122 -1.122 -0.726 1.315 RESID 150 (G): -1.268 ----- 1.273 0.544 ----- -0.203 RESID 151 (G): 0.097 ----- -0.805 1.937 ----- 1.043 RESID 152 (A): -1.290 -0.424 -1.095 0.021 -1.975 -0.324 RESID 153 (L): -1.429 -0.087 2.012 -1.467 -1.293 0.387 RESID 154 (C): 1.387 -0.237 ----- 2.061 -1.400 -0.110 RESID 155 (V): -1.781 -0.095 -1.164 -0.328 -0.264 0.411 RESID 156 (E): -1.508 -0.244 -0.904 -1.552 -1.805 0.211 RESID 157 (S): -2.941 ----- -1.549 0.329 -2.304 -1.108 RESID 158 (V): -1.854 -0.192 0.867 -0.641 -1.827 -0.203 RESID 159 (D): 3.452 -0.311 0.090 0.286 -0.822 -0.153 RESID 160 (K): -1.752 -0.173 -1.940 -2.626 -3.216 -0.058 RESID 161 (E): -0.967 -0.595 -0.924 -0.087 -7.012 0.207 RESID 162 (M): 1.121 -0.039 -0.070 -7.264 -0.391 -0.353 RESID 163 (Q): 0.614 -0.271 1.215 0.513 -2.409 0.235 RESID 164 (V): 1.118 -0.436 1.314 1.339 -0.383 0.031 RESID 165 (L): -2.917 -0.991 -2.740 -0.642 -4.101 -0.439 RESID 166 (V): -2.124 0.062 -0.923 0.443 -2.224 -0.607 RESID 167 (S): -3.868 ----- 0.213 -1.090 -1.421 0.352 RESID 168 (R): 1.165 -0.167 -2.751 0.178 -1.937 -1.292 RESID 169 (I): -2.562 -0.081 0.493 -0.850 -1.174 -0.895 RESID 170 (A): -1.620 -0.111 0.164 -1.039 -1.344 -0.205 RESID 171 (A): -2.197 -0.078 1.125 -0.514 -1.755 -0.273 RESID 172 (W): 2.678 0.229 -0.571 -2.819 -1.678 0.635 RESID 173 (M): -1.254 0.038 -2.120 2.269 -2.929 1.017 RESID 174 (A): -0.454 0.054 -0.904 -0.457 -1.422 0.053 RESID 175 (T): -0.256 0.119 -1.929 -1.177 -0.946 0.193 RESID 176 (Y): 1.255 -0.201 1.612 0.579 -0.658 0.871 RESID 177 (L): -1.096 -0.135 -0.023 -0.228 -1.068 0.043 RESID 178 (N): 2.254 -0.244 -0.800 0.577 -0.108 0.299 RESID 179 (D): -4.419 0.294 0.416 -0.880 -1.832 0.714 RESID 180 (H): -2.245 -0.459 -0.883 -1.351 -3.260 0.368 RESID 181 (L): -5.255 0.083 -1.965 -1.121 0.422 -0.869 RESID 182 (E): -0.472 -0.321 ----- -0.353 -2.043 0.374 RESID 184 (W): -3.319 ----- 0.634 4.343 -0.279 -0.478 RESID 185 (I): 3.484 0.351 0.758 -0.369 -1.788 -0.447 RESID 186 (Q): -3.423 -0.023 0.646 -0.920 -1.305 0.534 RESID 187 (E): 1.579 -0.171 -1.843 -1.597 -1.399 -1.004 RESID 188 (N): -0.716 -0.557 -3.743 -1.760 -2.222 -1.112 RESID 189 (G): -2.667 ----- 0.420 -0.912 ----- -0.063 RESID 190 (G): -0.523 ----- -2.624 -1.389 ----- 0.662 RESID 191 (W): -5.805 0.021 0.494 -0.098 -0.799 0.607 RESID 192 (D): 0.031 -0.277 0.962 -0.224 -1.311 -0.025 RESID 193 (T): 0.466 0.189 -1.681 0.214 -1.614 0.187 RESID 194 (F): -0.837 0.010 -0.683 -0.025 -2.686 -2.198 RESID 195 (V): 1.256 -0.530 0.673 0.923 -1.343 -0.067 RESID 196 (E): 0.618 -0.283 0.547 1.121 -1.612 -0.585 RESID 197 (L): -0.438 -0.086 1.273 0.131 1.612 0.081 RESID 198 (Y): -4.219 -0.068 0.226 -1.415 -1.192 -0.259 RESID 199 (G): 3.761 ----- -0.718 -0.465 ----- 0.046 RESID 200 (N): 1.324 0.368 1.274 -1.336 0.080 -0.297 RESID 201 (N): 2.995 -0.103 0.415 2.992 -1.716 0.577 RESID 202 (A): 0.327 0.432 1.644 -1.224 -1.066 0.083 RESID 203 (A): 4.196 1.378 2.225 1.350 -1.511 0.897 RESID 204 (A): 3.405 -0.217 1.734 -1.120 -0.399 0.050 RESID 205 (E): 3.515 -0.326 0.570 -0.013 -1.774 0.086 RESID 206 (S): 0.946 0.175 2.012 -0.748 -0.495 -0.044 RESID 207 (R): 3.546 -0.185 1.064 0.252 -3.205 0.418 RESID 208 (K): -5.030 0.023 0.284 -0.868 -1.889 -0.462 RESID 209 (G): 2.680 ----- -0.909 -0.289 ----- 0.371 RESID 210 (Q): -2.157 0.173 -0.007 -2.307 -0.828 -0.504 RESID 211 (E): 4.218 0.222 0.588 -1.412 0.016 -0.080 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 202 Average Difference: -0.169 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 211 Average Difference: 0.126 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.466 ppm Count: 190 Average Difference: -0.239 +/- 1.450 ppm DATA CS_STAT_INFO CA RMS: 1.573 ppm Count: 202 Average Difference: 0.661 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 2.180 ppm Count: 186 Average Difference: 1.465 +/- 1.619 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 202 Average Difference: 0.057 +/- 0.532 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 119.829 -2.540 RESID 2 (H): CA 56.562 56.562 55.773 0.789 RESID 2 (H): CB 38.023 38.023 29.331 8.692 RESID 2 (H): H 7.364 7.364 8.258 -0.894 RESID 4 (M): N 119.272 119.272 122.801 -3.529 RESID 4 (M): HA 4.120 4.120 4.362 -0.242 RESID 4 (M): C 176.438 176.438 174.746 1.692 RESID 4 (M): CA 55.341 55.341 57.363 -2.022 RESID 4 (M): CB 29.313 29.313 33.487 -4.174 RESID 4 (M): H 8.114 8.114 8.747 -0.633 RESID 5 (S): N 116.171 116.171 112.114 4.057 RESID 5 (S): HA 4.169 4.169 5.100 -0.931 RESID 5 (S): C 174.320 174.320 173.634 0.686 RESID 5 (S): CA 57.898 57.898 57.876 0.022 RESID 5 (S): CB 62.533 62.533 63.077 -0.544 RESID 5 (S): H 8.224 8.224 8.407 -0.183 RESID 6 (Q): N 122.317 122.317 120.224 2.093 RESID 6 (Q): HA 4.224 4.224 4.413 -0.189 RESID 6 (Q): C 176.418 176.418 176.592 -0.174 RESID 6 (Q): CA 55.900 55.900 57.813 -1.913 RESID 6 (Q): CB 28.810 28.810 29.582 -0.773 RESID 6 (Q): H 8.333 8.333 8.643 -0.310 RESID 7 (S): N 116.584 116.584 114.728 1.856 RESID 7 (S): HA 4.292 4.292 3.833 0.459 RESID 7 (S): C 175.441 175.441 175.255 0.186 RESID 7 (S): CA 57.681 57.681 60.593 -2.913 RESID 7 (S): CB 61.916 61.916 61.477 0.439 RESID 7 (S): H 8.221 8.221 7.830 0.391 RESID 8 (N): N 119.382 119.382 118.972 0.410 RESID 8 (N): HA 4.508 4.508 4.289 0.219 RESID 8 (N): C 177.259 177.259 177.277 -0.018 RESID 8 (N): CA 55.284 55.284 56.449 -1.165 RESID 8 (N): CB 36.664 36.664 37.378 -0.714 RESID 8 (N): H 8.388 8.388 8.639 -0.251 RESID 9 (R): N 119.216 119.216 119.639 -0.423 RESID 9 (R): HA 3.865 3.865 4.123 -0.258 RESID 9 (R): C 176.817 176.817 177.911 -1.094 RESID 9 (R): CA 58.879 58.879 58.637 0.242 RESID 9 (R): CB 31.310 31.310 29.059 2.251 RESID 9 (R): H 7.814 7.814 8.029 -0.215 RESID 10 (E): N 117.009 117.009 121.328 -4.319 RESID 10 (E): HA 3.833 3.833 4.031 -0.198 RESID 10 (E): C 179.475 179.475 178.629 0.846 RESID 10 (E): CA 58.800 58.800 59.221 -0.421 RESID 10 (E): CB 28.993 28.993 29.842 -0.849 RESID 10 (E): H 7.959 7.959 7.949 0.010 RESID 11 (L): N 119.956 119.956 119.713 0.243 RESID 11 (L): HA 4.132 4.132 3.894 0.238 RESID 11 (L): C 178.096 178.096 178.120 -0.024 RESID 11 (L): CA 57.201 57.201 58.679 -1.478 RESID 11 (L): CB 39.918 39.918 41.185 -1.268 RESID 11 (L): H 7.806 7.806 8.280 -0.474 RESID 12 (V): N 117.702 117.702 118.499 -0.797 RESID 12 (V): HA 3.667 3.667 3.473 0.194 RESID 12 (V): C 176.997 176.997 177.876 -0.879 RESID 12 (V): CA 67.088 67.088 65.730 1.358 RESID 12 (V): CB 30.968 30.968 31.906 -0.938 RESID 12 (V): H 7.690 7.690 7.415 0.275 RESID 13 (V): N 116.390 116.390 120.351 -3.961 RESID 13 (V): HA 3.779 3.779 3.572 0.207 RESID 13 (V): C 178.416 178.416 177.419 0.997 RESID 13 (V): CA 65.912 65.912 66.818 -0.906 RESID 13 (V): CB 28.593 28.593 31.794 -3.201 RESID 13 (V): H 8.238 8.238 7.945 0.293 RESID 14 (D): N 120.318 120.318 120.287 0.031 RESID 14 (D): HA 3.872 3.872 4.278 -0.406 RESID 14 (D): C 177.040 177.040 177.973 -0.933 RESID 14 (D): CA 57.978 57.978 56.852 1.126 RESID 14 (D): CB 42.258 42.258 40.070 2.188 RESID 14 (D): H 7.954 7.954 8.448 -0.494 RESID 15 (F): N 119.817 119.817 120.787 -0.970 RESID 15 (F): HA 4.150 4.150 4.079 0.071 RESID 15 (F): C 177.876 177.876 177.284 0.592 RESID 15 (F): CA 62.475 62.475 60.752 1.723 RESID 15 (F): CB 38.582 38.582 38.908 -0.326 RESID 15 (F): H 8.293 8.293 7.942 0.351 RESID 16 (L): N 116.294 116.294 120.884 -4.590 RESID 16 (L): HA 3.816 3.816 3.836 -0.020 RESID 16 (L): C 175.618 175.618 178.253 -2.635 RESID 16 (L): CA 57.578 57.578 59.033 -1.455 RESID 16 (L): CB 40.340 40.340 41.839 -1.499 RESID 16 (L): H 8.736 8.736 7.636 1.100 RESID 17 (S): N 113.580 113.580 112.959 0.621 RESID 17 (S): HA 3.771 3.771 4.185 -0.414 RESID 17 (S): C 176.980 176.980 176.829 0.151 RESID 17 (S): CA 61.654 61.654 60.997 0.657 RESID 17 (S): CB 60.854 60.854 63.255 -2.401 RESID 17 (S): H 8.352 8.352 7.634 0.718 RESID 18 (Y): N 124.508 124.508 122.069 2.439 RESID 18 (Y): HA 4.184 4.184 4.175 0.009 RESID 18 (Y): C 177.996 177.996 178.170 -0.174 RESID 18 (Y): CA 59.279 59.279 60.614 -1.335 RESID 18 (Y): CB 36.345 36.345 38.102 -1.757 RESID 18 (Y): H 8.192 8.192 8.933 -0.741 RESID 19 (K): N 119.766 119.766 118.919 0.847 RESID 19 (K): HA 3.742 3.742 3.807 -0.065 RESID 19 (K): C 179.974 179.974 179.146 0.828 RESID 19 (K): CA 56.083 56.083 57.785 -1.702 RESID 19 (K): CB 28.650 28.650 31.380 -2.730 RESID 19 (K): H 8.224 8.224 7.915 0.309 RESID 20 (L): N 118.032 118.032 120.650 -2.618 RESID 20 (L): HA 3.968 3.968 4.107 -0.139 RESID 20 (L): C 179.654 179.654 178.680 0.974 RESID 20 (L): CA 57.978 57.978 57.973 0.005 RESID 20 (L): CB 39.438 39.438 41.875 -2.437 RESID 20 (L): H 8.538 8.538 8.295 0.243 RESID 21 (S): N 117.253 117.253 113.584 3.669 RESID 21 (S): HA 4.292 4.292 4.164 0.128 RESID 21 (S): C 178.356 178.356 176.230 2.126 RESID 21 (S): CA 60.375 60.375 60.535 -0.160 RESID 21 (S): CB 61.836 61.836 62.968 -1.132 RESID 21 (S): H 8.265 8.265 8.470 -0.205 RESID 22 (Q): N 122.555 122.555 120.399 2.156 RESID 22 (Q): HA 3.806 3.806 4.089 -0.283 RESID 22 (Q): C 176.997 176.997 176.981 0.016 RESID 22 (Q): CA 57.578 57.578 58.025 -0.447 RESID 22 (Q): CB 27.132 27.132 29.234 -2.102 RESID 22 (Q): H 7.614 7.614 7.503 0.111 RESID 23 (K): N 116.070 116.070 115.452 0.618 RESID 23 (K): HA 4.238 4.238 4.436 -0.198 RESID 23 (K): C 175.419 175.419 175.389 0.030 RESID 23 (K): CA 52.943 52.943 56.450 -3.506 RESID 23 (K): CB 31.048 31.048 33.491 -2.443 RESID 23 (K): H 7.149 7.149 7.546 -0.397 RESID 24 (G): N 105.373 105.373 108.511 -3.138 RESID 24 (G): C 173.680 173.680 174.683 -1.003 RESID 24 (G): CA 44.313 44.313 46.104 -1.791 RESID 24 (G): H 7.510 7.510 8.830 -1.320 RESID 25 (Y): N 119.630 119.630 119.851 -0.221 RESID 25 (Y): HA 4.447 4.447 3.925 0.522 RESID 25 (Y): C 174.779 174.779 174.258 0.521 RESID 25 (Y): CA 57.761 57.761 58.156 -0.395 RESID 25 (Y): CB 39.301 39.301 36.190 3.111 RESID 25 (Y): H 7.811 7.811 8.208 -0.397 RESID 26 (S): N 115.692 115.692 110.804 4.888 RESID 26 (S): HA 4.184 4.184 3.947 0.237 RESID 26 (S): C 173.860 173.860 173.328 0.532 RESID 26 (S): CA 56.083 56.083 59.064 -2.981 RESID 26 (S): CB 63.275 63.275 61.984 1.291 RESID 26 (S): H 8.465 8.465 7.962 0.503 RESID 27 (W): N 126.635 126.635 118.851 7.784 RESID 27 (W): HA 4.211 4.211 4.848 -0.637 RESID 27 (W): C 176.278 176.278 177.003 -0.725 RESID 27 (W): CA 58.400 58.400 58.570 -0.170 RESID 27 (W): CB 29.210 29.210 30.253 -1.042 RESID 27 (W): H 8.784 8.784 8.138 0.646 RESID 28 (S): N 113.615 113.615 115.200 -1.585 RESID 28 (S): HA 4.238 4.238 4.494 -0.256 RESID 28 (S): C 177.719 177.719 176.447 1.272 RESID 28 (S): CA 58.640 58.640 60.331 -1.691 RESID 28 (S): CB 61.996 61.996 63.375 -1.379 RESID 28 (S): H 8.060 8.060 8.044 0.016 RESID 29 (Q): N 119.782 119.782 121.276 -1.494 RESID 29 (Q): HA 4.147 4.147 4.094 0.053 RESID 29 (Q): C 179.435 179.435 177.786 1.649 RESID 29 (Q): CA 56.379 56.379 59.095 -2.716 RESID 29 (Q): CB 27.235 27.235 28.680 -1.445 RESID 29 (Q): H 7.335 7.335 7.710 -0.375 RESID 30 (F): N 114.022 114.022 118.290 -4.268 RESID 30 (F): HA 4.633 4.633 4.423 0.210 RESID 30 (F): C 175.141 175.141 177.154 -2.013 RESID 30 (F): CA 56.163 56.163 59.750 -3.587 RESID 30 (F): CB 37.840 37.840 39.360 -1.520 RESID 30 (F): H 6.758 6.758 8.124 -1.366 RESID 31 (S): N 114.591 114.591 114.990 -0.399 RESID 31 (S): HA 4.238 4.238 4.348 -0.110 RESID 31 (S): C 173.660 173.660 174.927 -1.267 RESID 31 (S): CA 57.841 57.841 60.472 -2.631 RESID 31 (S): CB 63.275 63.275 64.298 -1.023 RESID 31 (S): H 7.464 7.464 7.811 -0.347 RESID 32 (D): N 122.131 122.131 118.303 3.828 RESID 32 (D): HA 4.466 4.466 4.415 0.051 RESID 32 (D): C 175.938 175.938 175.272 0.666 RESID 32 (D): CA 53.446 53.446 55.800 -2.354 RESID 32 (D): CB 39.701 39.701 39.575 0.126 RESID 32 (D): H 8.223 8.223 8.242 -0.019 RESID 33 (V): N 118.757 118.757 110.246 8.511 RESID 33 (V): HA 3.860 3.860 4.490 -0.630 RESID 33 (V): C 176.001 176.001 175.839 0.162 RESID 33 (V): CA 61.574 61.574 61.341 0.233 RESID 33 (V): CB 31.310 31.310 32.657 -1.347 RESID 33 (V): H 7.819 7.819 7.704 0.115 RESID 34 (E): N 123.761 123.761 122.193 1.568 RESID 34 (E): HA 3.919 3.919 4.143 -0.224 RESID 34 (E): C 176.340 176.340 177.216 -0.876 RESID 34 (E): CA 55.523 55.523 58.528 -3.005 RESID 34 (E): CB 28.993 28.993 29.611 -0.618 RESID 34 (E): H 8.310 8.310 8.395 -0.085 RESID 35 (E): N 121.432 121.432 118.835 2.597 RESID 35 (E): HA 4.224 4.224 4.313 -0.089 RESID 35 (E): C 175.838 175.838 176.264 -0.426 RESID 35 (E): CA 56.163 56.163 55.628 0.535 RESID 35 (E): CB 28.913 28.913 28.095 0.818 RESID 35 (E): H 8.026 8.026 8.479 -0.453 RESID 36 (N): N 119.135 119.135 119.360 -0.225 RESID 36 (N): HA 4.481 4.481 4.589 -0.108 RESID 36 (N): C 174.719 174.719 176.082 -1.363 RESID 36 (N): CA 52.704 52.704 55.169 -2.465 RESID 36 (N): CB 37.680 37.680 38.681 -1.001 RESID 36 (N): H 8.364 8.364 8.268 0.096 RESID 37 (R): N 121.686 121.686 117.284 4.402 RESID 37 (R): HA 4.410 4.410 3.999 0.411 RESID 37 (R): C 176.158 176.158 175.332 0.826 RESID 37 (R): CA 55.261 55.261 57.259 -1.998 RESID 37 (R): CB 29.290 29.290 28.213 1.077 RESID 37 (R): H 8.192 8.192 8.591 -0.399 RESID 38 (T): N 115.736 115.736 112.667 3.069 RESID 38 (T): HA 4.206 4.206 4.326 -0.120 RESID 38 (T): C 174.120 174.120 173.721 0.399 RESID 38 (T): CA 61.254 61.254 61.712 -0.458 RESID 38 (T): CB 68.686 68.686 69.534 -0.848 RESID 38 (T): H 8.167 8.167 7.765 0.402 RESID 39 (E): N 123.072 123.072 120.265 2.807 RESID 39 (E): HA 4.103 4.103 4.094 0.009 RESID 39 (E): C 175.359 175.359 175.240 0.119 RESID 39 (E): CA 55.341 55.341 56.718 -1.377 RESID 39 (E): CB 29.050 29.050 27.765 1.285 RESID 39 (E): H 8.292 8.292 8.325 -0.033 RESID 40 (A): N 126.162 126.162 122.996 3.166 RESID 40 (A): HA 4.169 4.169 4.495 -0.326 RESID 40 (A): CA 49.587 49.587 50.411 -0.824 RESID 40 (A): CB 16.824 16.824 19.484 -2.660 RESID 40 (A): H 8.253 8.253 7.988 0.265 RESID 42 (E): N 121.009 121.009 119.131 1.878 RESID 42 (E): HA 4.049 4.049 4.457 -0.408 RESID 42 (E): C 176.857 176.857 175.932 0.925 RESID 42 (E): CA 56.322 56.322 57.112 -0.790 RESID 42 (E): CB 29.233 29.233 30.167 -0.934 RESID 42 (E): H 8.447 8.447 8.556 -0.109 RESID 43 (G): N 110.039 110.039 113.257 -3.218 RESID 43 (G): C 174.180 174.180 175.107 -0.927 RESID 43 (G): CA 44.496 44.496 44.970 -0.474 RESID 43 (G): H 8.406 8.406 8.544 -0.138 RESID 44 (T): N 113.014 113.014 113.826 -0.812 RESID 44 (T): HA 4.130 4.130 4.385 -0.255 RESID 44 (T): C 174.599 174.599 174.577 0.022 RESID 44 (T): CA 61.174 61.174 62.595 -1.421 RESID 44 (T): CB 68.766 68.766 69.088 -0.322 RESID 44 (T): H 7.952 7.952 8.031 -0.079 RESID 45 (E): N 122.904 122.904 121.291 1.613 RESID 45 (E): HA 4.157 4.157 4.608 -0.451 RESID 45 (E): C 177.119 177.119 176.335 0.784 RESID 45 (E): CA 56.140 56.140 55.722 0.418 RESID 45 (E): CB 28.571 28.571 29.233 -0.662 RESID 45 (E): H 8.524 8.524 8.235 0.289 RESID 46 (S): N 115.236 115.236 118.201 -2.965 RESID 46 (S): HA 4.120 4.120 4.487 -0.367 RESID 46 (S): C 176.320 176.320 175.577 0.743 RESID 46 (S): CA 58.240 58.240 59.567 -1.327 RESID 46 (S): CB 62.236 62.236 63.654 -1.419 RESID 46 (S): H 8.053 8.053 8.789 -0.736 RESID 47 (E): N 122.899 122.899 120.657 2.242 RESID 47 (E): C 177.319 177.319 176.453 0.866 RESID 47 (E): CA 56.882 56.882 56.549 0.333 RESID 47 (E): CB 27.155 27.155 30.091 -2.936 RESID 47 (E): H 8.455 8.455 8.152 0.302 RESID 48 (M): N 119.852 119.852 116.830 3.022 RESID 48 (M): HA 4.076 4.076 4.036 0.040 RESID 48 (M): C 176.280 176.280 175.462 0.818 RESID 48 (M): CA 55.204 55.204 56.696 -1.492 RESID 48 (M): CB 28.993 28.993 30.561 -1.569 RESID 48 (M): H 8.112 8.112 8.535 -0.423 RESID 49 (E): N 121.542 121.542 118.647 2.895 RESID 49 (E): HA 4.049 4.049 4.539 -0.490 RESID 49 (E): C 175.978 175.978 176.998 -1.020 RESID 49 (E): CA 55.843 55.843 56.448 -0.605 RESID 49 (E): CB 28.970 28.970 31.169 -2.199 RESID 49 (E): H 8.318 8.318 8.405 -0.087 RESID 50 (T): N 117.711 117.711 117.397 0.314 RESID 50 (T): HA 4.400 4.400 4.814 -0.414 RESID 50 (T): CA 58.959 58.959 59.834 -0.875 RESID 50 (T): CB 68.606 68.606 68.606 0.000 RESID 50 (T): H 8.161 8.161 8.152 0.009 RESID 52 (S): N 115.578 115.578 119.196 -3.618 RESID 52 (S): HA 4.206 4.206 4.556 -0.350 RESID 52 (S): C 174.200 174.200 173.811 0.389 RESID 52 (S): CA 57.818 57.818 59.687 -1.869 RESID 52 (S): CB 62.613 62.613 65.035 -2.422 RESID 52 (S): H 8.273 8.273 8.732 -0.459 RESID 53 (A): N 125.481 125.481 121.015 4.466 RESID 53 (A): HA 4.130 4.130 4.718 -0.588 RESID 53 (A): C 177.676 177.676 177.540 0.136 RESID 53 (A): CA 51.665 51.665 52.867 -1.202 RESID 53 (A): CB 17.783 17.783 19.100 -1.317 RESID 53 (A): H 8.198 8.198 8.166 0.032 RESID 54 (I): N 118.559 118.559 113.790 4.769 RESID 54 (I): HA 4.002 4.002 4.387 -0.385 RESID 54 (I): C 175.861 175.861 175.733 0.128 RESID 54 (I): CA 61.494 61.494 62.212 -0.718 RESID 54 (I): CB 37.304 37.304 39.181 -1.877 RESID 54 (I): H 7.931 7.931 7.872 0.059 RESID 55 (N): N 121.305 121.305 118.562 2.743 RESID 55 (N): HA 4.603 4.603 4.915 -0.312 RESID 55 (N): C 175.159 175.159 176.643 -1.484 RESID 55 (N): CA 52.646 52.646 54.583 -1.937 RESID 55 (N): CB 37.783 37.783 39.587 -1.804 RESID 55 (N): H 8.354 8.354 8.324 0.030 RESID 56 (G): N 108.575 108.575 108.072 0.503 RESID 56 (G): C 173.083 173.083 174.646 -1.563 RESID 56 (G): CA 44.393 44.393 45.290 -0.897 RESID 56 (G): H 8.135 8.135 8.184 -0.049 RESID 57 (N): N 118.964 118.964 116.529 2.435 RESID 57 (N): HA 4.577 4.577 4.593 -0.016 RESID 57 (N): CA 50.249 50.249 53.582 -3.333 RESID 57 (N): CB 36.824 36.824 38.306 -1.482 RESID 57 (N): H 8.023 8.023 7.838 0.185 RESID 59 (S): N 114.705 114.705 118.055 -3.350 RESID 59 (S): HA 4.130 4.130 4.358 -0.228 RESID 59 (S): C 174.182 174.182 174.999 -0.817 RESID 59 (S): CA 58.217 58.217 60.832 -2.615 RESID 59 (S): CB 62.133 62.133 63.498 -1.365 RESID 59 (S): H 8.199 8.199 8.687 -0.488 RESID 60 (W): N 121.696 121.696 118.662 3.034 RESID 60 (W): HA 4.174 4.174 4.902 -0.728 RESID 60 (W): C 177.557 177.557 175.780 1.777 RESID 60 (W): CA 56.482 56.482 57.662 -1.180 RESID 60 (W): CB 28.274 28.274 29.137 -0.863 RESID 60 (W): H 7.732 7.732 7.982 -0.250 RESID 61 (H): N 126.461 126.461 119.563 6.898 RESID 61 (H): HA 4.094 4.094 4.515 -0.421 RESID 61 (H): C 177.557 177.557 175.399 2.158 RESID 61 (H): CA 56.379 56.379 56.367 0.012 RESID 61 (H): CB 30.032 30.032 30.106 -0.074 RESID 61 (H): H 7.869 7.869 7.988 -0.119 RESID 62 (L): N 122.899 122.899 118.505 4.394 RESID 62 (L): HA 4.262 4.262 3.915 0.347 RESID 62 (L): C 176.717 176.717 175.349 1.368 RESID 62 (L): CA 53.982 53.982 55.315 -1.333 RESID 62 (L): CB 40.477 40.477 41.017 -0.540 RESID 62 (L): H 7.804 7.804 8.191 -0.387 RESID 63 (A): N 123.773 123.773 119.309 4.464 RESID 63 (A): HA 4.049 4.049 4.006 0.043 RESID 63 (A): C 179.954 179.954 175.941 4.013 RESID 63 (A): CA 51.448 51.448 52.978 -1.530 RESID 63 (A): CB 17.383 17.383 18.888 -1.505 RESID 63 (A): H 8.087 8.087 7.869 0.218 RESID 64 (D): N 118.510 118.510 118.401 0.109 RESID 64 (D): HA 4.080 4.080 4.602 -0.522 RESID 64 (D): C 175.601 175.601 174.998 0.603 RESID 64 (D): CA 53.366 53.366 53.914 -0.548 RESID 64 (D): CB 39.941 39.941 40.722 -0.781 RESID 64 (D): H 8.091 8.091 8.349 -0.258 RESID 65 (S): N 116.189 116.189 115.397 0.792 RESID 65 (S): HA 4.576 4.576 5.168 -0.592 RESID 65 (S): CA 55.443 55.443 56.511 -1.068 RESID 65 (S): CB 62.396 62.396 65.019 -2.623 RESID 65 (S): H 7.978 7.978 8.101 -0.123 RESID 67 (A): N 123.399 123.399 124.184 -0.785 RESID 67 (A): HA 4.200 4.200 4.501 -0.301 RESID 67 (A): C 177.579 177.579 176.071 1.508 RESID 67 (A): CA 51.528 51.528 52.475 -0.947 RESID 67 (A): CB 17.566 17.566 19.674 -2.108 RESID 67 (A): H 8.173 8.173 8.712 -0.539 RESID 68 (V): N 118.835 118.835 114.977 3.858 RESID 68 (V): HA 3.798 3.798 4.352 -0.554 RESID 68 (V): CA 61.037 61.037 60.518 0.519 RESID 68 (V): CB 31.310 31.310 32.575 -1.265 RESID 68 (V): H 7.927 7.927 7.825 0.102 RESID 69 (N): N 121.197 121.197 121.121 0.076 RESID 69 (N): HA 4.026 4.026 4.542 -0.516 RESID 69 (N): C 175.399 175.399 176.800 -1.401 RESID 69 (N): CA 52.726 52.726 55.361 -2.635 RESID 69 (N): CB 37.783 37.783 38.824 -1.041 RESID 69 (N): H 8.353 8.353 8.651 -0.298 RESID 70 (G): N 109.223 109.223 106.450 2.773 RESID 70 (G): C 177.057 177.057 172.921 4.136 RESID 70 (G): CA 44.553 44.553 44.343 0.210 RESID 70 (G): H 8.248 8.248 8.122 0.126 RESID 71 (A): N 123.297 123.297 123.022 0.275 RESID 71 (A): HA 4.187 4.187 4.679 -0.492 RESID 71 (A): C 175.459 175.459 175.753 -0.294 RESID 71 (A): CA 51.767 51.767 51.740 0.027 RESID 71 (A): CB 17.543 17.543 20.057 -2.514 RESID 71 (A): H 8.065 8.065 8.307 -0.242 RESID 72 (T): N 112.143 112.143 115.042 -2.899 RESID 72 (T): HA 4.228 4.228 4.464 -0.236 RESID 72 (T): C 174.999 174.999 174.667 0.332 RESID 72 (T): CA 61.094 61.094 61.315 -0.221 RESID 72 (T): CB 68.766 68.766 69.515 -0.749 RESID 72 (T): H 8.024 8.024 8.126 -0.102 RESID 73 (G): N 110.365 110.365 109.058 1.307 RESID 73 (G): C 177.297 177.297 172.840 4.457 RESID 73 (G): CA 44.473 44.473 43.587 0.886 RESID 73 (G): H 8.235 8.235 8.070 0.165 RESID 74 (H): N 117.513 117.513 116.987 0.526 RESID 74 (H): HA 3.771 3.771 4.525 -0.754 RESID 74 (H): C 177.539 177.539 173.640 3.899 RESID 74 (H): CA 58.959 58.959 56.135 2.824 RESID 74 (H): CB 27.155 27.155 31.436 -4.281 RESID 74 (H): H 7.853 7.853 8.182 -0.329 RESID 75 (S): N 116.469 116.469 121.835 -5.366 RESID 75 (S): HA 4.184 4.184 4.824 -0.640 RESID 75 (S): C 174.442 174.442 174.609 -0.167 RESID 75 (S): CA 59.998 59.998 57.963 2.035 RESID 75 (S): CB 62.156 62.156 63.800 -1.644 RESID 75 (S): H 8.171 8.171 8.595 -0.424 RESID 76 (S): N 117.508 117.508 119.031 -1.523 RESID 76 (S): HA 4.400 4.400 4.272 0.128 RESID 76 (S): C 176.360 176.360 174.448 1.912 RESID 76 (S): CA 60.398 60.398 59.930 0.468 RESID 76 (S): CB 61.676 61.676 63.676 -2.000 RESID 76 (S): H 8.267 8.267 8.601 -0.334 RESID 77 (S): N 116.826 116.826 115.271 1.555 RESID 77 (S): HA 4.428 4.428 4.326 0.102 RESID 77 (S): C 174.420 174.420 173.526 0.894 RESID 77 (S): CA 58.160 58.160 58.070 0.090 RESID 77 (S): CB 62.156 62.156 63.120 -0.964 RESID 77 (S): H 8.221 8.221 8.355 -0.134 RESID 78 (L): N 123.344 123.344 120.996 2.348 RESID 78 (L): HA 4.187 4.187 4.738 -0.551 RESID 78 (L): C 176.960 176.960 176.562 0.398 RESID 78 (L): CA 54.484 54.484 54.187 0.297 RESID 78 (L): CB 40.877 40.877 43.397 -2.520 RESID 78 (L): H 8.124 8.124 7.873 0.251 RESID 79 (D): N 120.233 120.233 119.154 1.079 RESID 79 (D): HA 4.187 4.187 4.381 -0.194 RESID 79 (D): C 175.698 175.698 174.619 1.079 RESID 79 (D): CA 53.685 53.685 54.426 -0.741 RESID 79 (D): CB 40.260 40.260 40.969 -0.709 RESID 79 (D): H 8.085 8.085 8.893 -0.808 RESID 80 (A): N 124.162 124.162 123.706 0.456 RESID 80 (A): HA 4.243 4.243 4.528 -0.285 RESID 80 (A): C 174.240 174.240 175.909 -1.669 RESID 80 (A): CA 51.745 51.745 51.757 -0.012 RESID 80 (A): CB 17.783 17.783 20.702 -2.919 RESID 80 (A): H 8.021 8.021 8.374 -0.353 RESID 81 (R): N 118.969 118.969 119.250 -0.281 RESID 81 (R): HA 3.784 3.784 4.553 -0.769 RESID 81 (R): C 175.961 175.961 175.081 0.880 RESID 81 (R): CA 60.398 60.398 55.942 4.456 RESID 81 (R): CB 31.390 31.390 31.708 -0.318 RESID 81 (R): H 7.982 7.982 8.343 -0.361 RESID 82 (E): N 121.244 121.244 123.303 -2.059 RESID 82 (E): HA 4.133 4.133 4.702 -0.569 RESID 82 (E): C 175.858 175.858 175.284 0.574 RESID 82 (E): CA 55.843 55.843 56.190 -0.347 RESID 82 (E): CB 28.993 28.993 30.979 -1.986 RESID 82 (E): H 8.269 8.269 8.642 -0.373 RESID 83 (V): N 122.640 122.640 116.901 5.739 RESID 83 (V): HA 4.076 4.076 4.565 -0.489 RESID 83 (V): C 176.340 176.340 174.121 2.219 RESID 83 (V): CA 61.197 61.197 60.174 1.023 RESID 83 (V): CB 29.392 29.392 33.966 -4.574 RESID 83 (V): H 8.659 8.659 8.172 0.487 RESID 84 (I): N 125.570 125.570 115.531 10.039 RESID 84 (I): HA 3.953 3.953 4.723 -0.770 RESID 84 (I): CA 57.738 57.738 57.867 -0.129 RESID 84 (I): CB 37.121 37.121 40.221 -3.100 RESID 84 (I): H 8.296 8.296 7.947 0.349 RESID 86 (M): N 121.775 121.775 116.599 5.176 RESID 86 (M): HA 4.130 4.130 4.200 -0.070 RESID 86 (M): C 174.882 174.882 175.842 -0.960 RESID 86 (M): CA 55.580 55.580 57.471 -1.891 RESID 86 (M): CB 28.890 28.890 32.661 -3.771 RESID 86 (M): H 8.269 8.269 7.961 0.308 RESID 87 (A): N 124.741 124.741 117.674 7.067 RESID 87 (A): HA 4.160 4.160 4.550 -0.390 RESID 87 (A): CA 49.850 49.850 51.584 -1.734 RESID 87 (A): CB 17.566 17.566 19.645 -2.079 RESID 87 (A): H 8.091 8.091 7.435 0.656 RESID 88 (A): N 121.374 121.374 122.561 -1.187 RESID 88 (A): HA 4.150 4.150 4.250 -0.100 RESID 88 (A): C 180.916 180.916 178.172 2.744 RESID 88 (A): CA 52.407 52.407 52.453 -0.045 RESID 88 (A): CB 17.463 17.463 20.038 -2.575 RESID 88 (A): H 7.953 7.953 7.616 0.337 RESID 89 (V): N 119.344 119.344 116.582 2.762 RESID 89 (V): HA 3.999 3.999 3.876 0.123 RESID 89 (V): C 176.857 176.857 176.706 0.151 RESID 89 (V): CA 61.836 61.836 64.630 -2.794 RESID 89 (V): CB 31.071 31.071 31.492 -0.422 RESID 89 (V): H 8.157 8.157 8.593 -0.436 RESID 90 (K): N 121.264 121.264 117.660 3.604 RESID 90 (K): HA 4.147 4.147 4.136 0.011 RESID 90 (K): C 175.099 175.099 176.132 -1.033 RESID 90 (K): CA 56.083 56.083 56.763 -0.680 RESID 90 (K): CB 28.913 28.913 31.687 -2.774 RESID 90 (K): H 8.521 8.521 7.929 0.592 RESID 91 (Q): N 115.895 115.895 117.593 -1.698 RESID 91 (Q): HA 4.214 4.214 4.373 -0.159 RESID 91 (Q): C 173.740 173.740 176.209 -2.469 RESID 91 (Q): CA 57.921 57.921 57.857 0.064 RESID 91 (Q): CB 27.235 27.235 30.309 -3.074 RESID 91 (Q): H 7.979 7.979 7.613 0.366 RESID 92 (A): N 119.501 119.501 124.069 -4.568 RESID 92 (A): HA 3.999 3.999 4.150 -0.151 RESID 92 (A): C 179.537 179.537 178.873 0.664 RESID 92 (A): CA 54.245 54.245 55.470 -1.225 RESID 92 (A): CB 16.767 16.767 18.726 -1.959 RESID 92 (A): H 7.669 7.669 8.208 -0.539 RESID 93 (L): N 120.335 120.335 119.760 0.575 RESID 93 (L): HA 4.103 4.103 4.074 0.029 RESID 93 (L): C 179.075 179.075 178.457 0.618 RESID 93 (L): CA 57.921 57.921 57.535 0.386 RESID 93 (L): CB 40.557 40.557 42.047 -1.490 RESID 93 (L): H 8.563 8.563 7.736 0.827 RESID 94 (R): N 118.445 118.445 120.065 -1.620 RESID 94 (R): HA 4.057 4.057 3.691 0.366 RESID 94 (R): C 178.396 178.396 178.308 0.088 RESID 94 (R): CA 59.736 59.736 59.639 0.097 RESID 94 (R): CB 28.091 28.091 29.614 -1.523 RESID 94 (R): H 8.052 8.052 7.879 0.173 RESID 95 (E): N 115.889 115.889 119.042 -3.153 RESID 95 (E): HA 3.968 3.968 4.171 -0.203 RESID 95 (E): C 179.794 179.794 178.556 1.238 RESID 95 (E): CA 58.217 58.217 59.317 -1.100 RESID 95 (E): CB 28.091 28.091 29.566 -1.475 RESID 95 (E): H 7.747 7.747 8.138 -0.391 RESID 96 (A): N 122.893 122.893 120.598 2.295 RESID 96 (A): HA 3.972 3.972 4.228 -0.256 RESID 96 (A): C 181.473 181.473 179.558 1.915 RESID 96 (A): CA 54.302 54.302 54.582 -0.280 RESID 96 (A): CB 17.703 17.703 18.552 -0.849 RESID 96 (A): H 8.838 8.838 7.983 0.855 RESID 97 (G): N 108.575 108.575 106.095 2.480 RESID 97 (G): C 174.999 174.999 175.624 -0.625 RESID 97 (G): CA 45.991 45.991 46.384 -0.393 RESID 97 (G): H 9.110 9.110 8.321 0.789 RESID 98 (D): N 122.205 122.205 122.896 -0.691 RESID 98 (D): HA 4.265 4.265 4.593 -0.328 RESID 98 (D): C 178.715 178.715 177.760 0.955 RESID 98 (D): CA 57.019 57.019 57.849 -0.830 RESID 98 (D): CB 38.479 38.479 40.910 -2.431 RESID 98 (D): H 8.110 8.110 8.228 -0.118 RESID 99 (E): N 120.012 120.012 119.040 0.972 RESID 99 (E): HA 4.169 4.169 4.158 0.011 RESID 99 (E): C 177.259 177.259 178.412 -1.153 RESID 99 (E): CA 55.044 55.044 59.103 -4.059 RESID 99 (E): CB 28.491 28.491 30.006 -1.515 RESID 99 (E): H 8.116 8.116 7.827 0.289 RESID 100 (F): N 120.345 120.345 116.945 3.400 RESID 100 (F): HA 4.080 4.080 4.622 -0.542 RESID 100 (F): C 178.618 178.618 177.034 1.584 RESID 100 (F): CA 56.802 56.802 59.273 -2.471 RESID 100 (F): CB 32.908 32.908 40.524 -7.616 RESID 100 (F): H 8.511 8.511 7.774 0.737 RESID 101 (E): N 117.432 117.432 122.230 -4.798 RESID 101 (E): HA 3.838 3.838 3.993 -0.155 RESID 101 (E): C 177.339 177.339 177.835 -0.496 RESID 101 (E): CA 57.601 57.601 59.970 -2.369 RESID 101 (E): CB 28.593 28.593 30.207 -1.614 RESID 101 (E): H 7.999 7.999 8.912 -0.913 RESID 102 (L): N 116.750 116.750 119.934 -3.184 RESID 102 (L): HA 4.013 4.013 4.329 -0.316 RESID 102 (L): CA 56.083 56.083 56.685 -0.602 RESID 102 (L): CB 39.781 39.781 42.128 -2.347 RESID 102 (L): H 7.370 7.370 8.087 -0.717 RESID 103 (R): N 115.832 115.832 119.434 -3.602 RESID 103 (R): HA 4.238 4.238 4.091 0.147 RESID 103 (R): C 176.937 176.937 177.867 -0.930 RESID 103 (R): CA 58.217 58.217 57.687 0.530 RESID 103 (R): CB 31.150 31.150 29.615 1.535 RESID 103 (R): H 7.456 7.456 8.236 -0.780 RESID 104 (Y): N 119.040 119.040 118.242 0.798 RESID 104 (Y): C 174.962 174.962 176.219 -1.257 RESID 104 (Y): CA 55.204 55.204 55.896 -0.692 RESID 104 (Y): CB 35.466 35.466 37.449 -1.983 RESID 104 (Y): H 7.913 7.913 8.185 -0.272 RESID 105 (R): N 119.463 119.463 121.406 -1.943 RESID 105 (R): HA 3.760 3.760 3.731 0.029 RESID 105 (R): C 175.778 175.778 177.385 -1.607 RESID 105 (R): CA 57.921 57.921 58.603 -0.682 RESID 105 (R): CB 27.794 27.794 29.926 -2.132 RESID 105 (R): H 7.262 7.262 7.677 -0.415 RESID 106 (R): N 118.980 118.980 116.920 2.060 RESID 106 (R): HA 4.022 4.022 4.449 -0.427 RESID 106 (R): C 177.257 177.257 175.066 2.191 RESID 106 (R): CA 52.943 52.943 55.950 -3.007 RESID 106 (R): CB 27.554 27.554 30.794 -3.240 RESID 106 (R): H 8.446 8.446 7.744 0.702 RESID 107 (A): N 121.800 121.800 122.400 -0.600 RESID 107 (A): HA 3.986 3.986 4.358 -0.372 RESID 107 (A): C 175.701 175.701 175.889 -0.188 RESID 107 (A): CA 54.644 54.644 51.804 2.840 RESID 107 (A): CB 17.063 17.063 19.662 -2.599 RESID 107 (A): H 7.809 7.809 7.901 -0.092 RESID 108 (F): N 121.709 121.709 120.310 1.399 RESID 108 (F): HA 4.076 4.076 4.894 -0.818 RESID 108 (F): C 174.982 174.982 175.026 -0.044 RESID 108 (F): CA 57.042 57.042 57.382 -0.340 RESID 108 (F): CB 39.838 39.838 40.155 -0.317 RESID 108 (F): H 8.402 8.402 7.880 0.522 RESID 109 (S): N 114.597 114.597 114.144 0.453 RESID 109 (S): HA 4.280 4.280 4.606 -0.326 RESID 109 (S): C 175.421 175.421 174.537 0.884 RESID 109 (S): CA 55.044 55.044 56.999 -1.955 RESID 109 (S): H 7.816 7.816 8.397 -0.581 RESID 110 (D): N 119.945 119.945 122.092 -2.147 RESID 110 (D): HA 4.469 4.469 4.773 -0.304 RESID 110 (D): C 178.196 178.196 176.984 1.212 RESID 110 (D): CA 55.980 55.980 55.442 0.538 RESID 110 (D): CB 37.840 37.840 40.981 -3.141 RESID 110 (D): H 8.390 8.390 8.514 -0.124 RESID 111 (L): N 120.751 120.751 120.043 0.708 RESID 111 (L): HA 3.914 3.914 3.975 -0.061 RESID 111 (L): C 177.157 177.157 178.635 -1.478 RESID 111 (L): CA 57.099 57.099 57.416 -0.317 RESID 111 (L): CB 40.797 40.797 41.120 -0.322 RESID 111 (L): H 7.757 7.757 7.464 0.293 RESID 112 (T): N 109.408 109.408 112.517 -3.109 RESID 112 (T): HA 4.113 4.113 3.999 0.114 RESID 112 (T): C 177.157 177.157 175.872 1.285 RESID 112 (T): CA 64.690 64.690 66.075 -1.385 RESID 112 (T): CB 67.407 67.407 68.474 -1.067 RESID 112 (T): H 8.330 8.330 7.748 0.582 RESID 113 (S): N 115.882 115.882 115.114 0.768 RESID 113 (S): HA 4.157 4.157 4.283 -0.126 RESID 113 (S): C 175.319 175.319 176.386 -1.067 RESID 113 (S): CA 59.736 59.736 60.358 -0.622 RESID 113 (S): CB 62.213 62.213 63.212 -0.999 RESID 113 (S): H 7.634 7.634 7.680 -0.046 RESID 114 (Q): N 118.527 118.527 119.477 -0.950 RESID 114 (Q): HA 3.914 3.914 4.335 -0.421 RESID 114 (Q): C 175.978 175.978 177.162 -1.184 RESID 114 (Q): CA 56.459 56.459 57.300 -0.841 RESID 114 (Q): CB 28.011 28.011 29.834 -1.823 RESID 114 (Q): H 7.624 7.624 8.099 -0.475 RESID 115 (L): N 118.246 118.246 118.688 -0.442 RESID 115 (L): HA 3.919 3.919 4.425 -0.506 RESID 115 (L): C 176.198 176.198 176.686 -0.488 RESID 115 (L): CA 54.804 54.804 52.824 1.980 RESID 115 (L): CB 42.555 42.555 41.404 1.151 RESID 115 (L): H 7.401 7.401 7.766 -0.365 RESID 116 (H): N 119.870 119.870 120.131 -0.261 RESID 116 (H): HA 4.174 4.174 4.337 -0.163 RESID 116 (H): C 174.122 174.122 175.918 -1.796 RESID 116 (H): CA 56.379 56.379 57.588 -1.209 RESID 116 (H): CB 28.251 28.251 30.006 -1.755 RESID 116 (H): H 8.156 8.156 7.867 0.289 RESID 117 (I): N 122.249 122.249 119.330 2.919 RESID 117 (I): HA 4.013 4.013 3.773 0.240 RESID 117 (I): C 175.998 175.998 174.915 1.083 RESID 117 (I): CA 60.717 60.717 61.611 -0.894 RESID 117 (I): CB 37.224 37.224 36.172 1.052 RESID 117 (I): H 8.660 8.660 8.231 0.429 RESID 118 (T): N 115.162 115.162 117.641 -2.479 RESID 118 (T): HA 4.173 4.173 4.590 -0.417 RESID 118 (T): CA 57.921 57.921 58.871 -0.950 RESID 118 (T): CB 63.434 63.434 69.210 -5.776 RESID 118 (T): H 8.261 8.261 7.934 0.327 RESID 120 (G): N 109.554 109.554 112.824 -3.270 RESID 120 (G): C 179.814 179.814 174.698 5.116 RESID 120 (G): CA 44.393 44.393 46.150 -1.757 RESID 120 (G): H 8.425 8.425 8.187 0.238 RESID 121 (T): N 113.221 113.221 114.138 -0.917 RESID 121 (T): HA 4.173 4.173 4.617 -0.444 RESID 121 (T): C 178.096 178.096 175.364 2.732 RESID 121 (T): CA 58.777 58.777 60.900 -2.123 RESID 121 (T): CB 63.994 63.994 70.635 -6.641 RESID 121 (T): H 7.823 7.823 8.088 -0.265 RESID 122 (A): N 121.987 121.987 124.943 -2.956 RESID 122 (A): HA 4.026 4.026 3.769 0.257 RESID 122 (A): C 177.397 177.397 178.766 -1.369 RESID 122 (A): CA 52.624 52.624 54.485 -1.861 RESID 122 (A): CB 18.525 18.525 16.737 1.788 RESID 122 (A): H 7.953 7.953 8.359 -0.406 RESID 123 (Y): N 120.998 120.998 119.965 1.033 RESID 123 (Y): HA 4.670 4.670 3.743 0.927 RESID 123 (Y): C 176.060 176.060 176.842 -0.782 RESID 123 (Y): CA 60.055 60.055 60.907 -0.852 RESID 123 (Y): CB 36.482 36.482 37.210 -0.728 RESID 123 (Y): H 8.743 8.743 8.116 0.627 RESID 124 (Q): N 115.100 115.100 119.619 -4.519 RESID 124 (Q): HA 3.838 3.838 3.671 0.167 RESID 124 (Q): C 178.098 178.098 177.458 0.640 RESID 124 (Q): CA 58.640 58.640 58.683 -0.043 RESID 124 (Q): CB 26.516 26.516 27.654 -1.137 RESID 124 (Q): H 8.449 8.449 7.593 0.856 RESID 125 (S): N 114.084 114.084 116.906 -2.822 RESID 125 (S): HA 4.106 4.106 4.150 -0.044 RESID 125 (S): C 179.557 179.557 176.130 3.427 RESID 125 (S): CA 61.357 61.357 61.866 -0.509 RESID 125 (S): CB 61.357 61.357 62.929 -1.572 RESID 125 (S): H 7.258 7.258 7.590 -0.332 RESID 126 (F): N 113.299 113.299 122.588 -9.289 RESID 126 (F): HA 4.455 4.455 4.124 0.331 RESID 126 (F): C 174.879 174.879 177.241 -2.362 RESID 126 (F): CA 61.117 61.117 61.505 -0.388 RESID 126 (F): CB 37.703 37.703 39.227 -1.524 RESID 126 (F): H 6.608 6.608 7.870 -1.262 RESID 127 (E): N 119.452 119.452 117.803 1.649 RESID 127 (E): HA 3.704 3.704 3.946 -0.242 RESID 127 (E): C 176.857 176.857 178.727 -1.870 RESID 127 (E): CA 58.058 58.058 59.572 -1.514 RESID 127 (E): CB 28.890 28.890 29.348 -0.458 RESID 127 (E): H 8.552 8.552 8.385 0.167 RESID 128 (Q): N 114.660 114.660 119.473 -4.813 RESID 128 (Q): HA 3.760 3.760 4.122 -0.362 RESID 128 (Q): C 178.356 178.356 178.364 -0.008 RESID 128 (Q): CA 58.080 58.080 58.938 -0.858 RESID 128 (Q): CB 26.995 26.995 28.216 -1.221 RESID 128 (Q): H 7.508 7.508 7.401 0.107 RESID 129 (V): N 118.145 118.145 116.517 1.628 RESID 129 (V): HA 3.593 3.593 3.749 -0.156 RESID 129 (V): C 177.756 177.756 177.462 0.294 RESID 129 (V): CA 65.090 65.090 65.730 -0.640 RESID 129 (V): CB 30.249 30.249 30.428 -0.179 RESID 129 (V): H 7.031 7.031 7.792 -0.761 RESID 130 (V): N 119.575 119.575 121.367 -1.792 RESID 130 (V): HA 3.742 3.742 3.519 0.223 RESID 130 (V): C 177.559 177.559 177.847 -0.288 RESID 130 (V): CA 59.096 59.096 65.770 -6.674 RESID 130 (V): CB 29.472 29.472 30.440 -0.968 RESID 130 (V): H 7.848 7.848 7.196 0.652 RESID 131 (N): N 117.238 117.238 118.050 -0.812 RESID 131 (N): HA 4.187 4.187 4.382 -0.195 RESID 131 (N): C 178.775 178.775 176.940 1.835 RESID 131 (N): CA 54.644 54.644 56.648 -2.004 RESID 131 (N): CB 36.265 36.265 38.597 -2.332 RESID 131 (N): H 8.375 8.375 8.073 0.302 RESID 132 (E): N 118.509 118.509 118.178 0.331 RESID 132 (E): HA 3.806 3.806 4.144 -0.338 RESID 132 (E): C 179.097 179.097 179.431 -0.334 RESID 132 (E): CA 57.978 57.978 58.331 -0.353 RESID 132 (E): CB 27.372 27.372 29.885 -2.513 RESID 132 (E): H 7.244 7.244 7.634 -0.390 RESID 133 (L): N 120.883 120.883 121.621 -0.738 RESID 133 (L): HA 3.878 3.878 4.012 -0.134 RESID 133 (L): C 178.016 178.016 177.081 0.935 RESID 133 (L): CA 56.802 56.802 57.199 -0.397 RESID 133 (L): CB 39.781 39.781 42.354 -2.573 RESID 133 (L): H 7.456 7.456 7.780 -0.324 RESID 134 (F): N 113.000 113.000 114.718 -1.718 RESID 134 (F): HA 4.292 4.292 4.367 -0.075 RESID 134 (F): C 176.258 176.258 175.993 0.265 RESID 134 (F): CA 56.539 56.539 56.380 0.159 RESID 134 (F): CB 37.863 37.863 39.381 -1.518 RESID 134 (F): H 6.935 6.935 8.199 -1.264 RESID 135 (R): N 123.730 123.730 120.302 3.428 RESID 135 (R): HA 3.751 3.751 4.010 -0.259 RESID 135 (R): C 176.957 176.957 176.684 0.273 RESID 135 (R): CA 58.937 58.937 58.312 0.625 RESID 135 (R): CB 28.011 28.011 31.029 -3.018 RESID 135 (R): H 7.141 7.141 7.748 -0.607 RESID 136 (D): N 116.640 116.640 113.929 2.711 RESID 136 (D): HA 4.651 4.651 4.563 0.088 RESID 136 (D): C 175.339 175.339 175.005 0.334 RESID 136 (D): CA 53.343 53.343 54.310 -0.967 RESID 136 (D): CB 39.598 39.598 41.374 -1.776 RESID 136 (D): H 8.632 8.632 8.211 0.421 RESID 137 (G): N 108.518 108.518 107.401 1.117 RESID 137 (G): C 172.324 172.324 173.422 -1.098 RESID 137 (G): CA 42.795 42.795 44.460 -1.665 RESID 137 (G): H 7.475 7.475 7.592 -0.117 RESID 138 (V): N 120.611 120.611 118.423 2.188 RESID 138 (V): HA 4.243 4.243 3.555 0.688 RESID 138 (V): C 174.160 174.160 173.588 0.572 RESID 138 (V): CA 61.893 61.893 62.022 -0.128 RESID 138 (V): CB 30.808 30.808 30.680 0.128 RESID 138 (V): H 8.180 8.180 8.287 -0.107 RESID 139 (N): N 115.573 115.573 120.689 -5.116 RESID 139 (N): HA 3.878 3.878 5.089 -1.211 RESID 139 (N): C 174.959 174.959 175.797 -0.838 RESID 139 (N): CA 51.025 51.025 51.961 -0.936 RESID 139 (N): CB 38.639 38.639 40.207 -1.568 RESID 139 (N): H 6.261 6.261 7.957 -1.696 RESID 140 (W): N 118.270 118.270 122.485 -4.215 RESID 140 (W): HA 4.521 4.521 4.566 -0.045 RESID 140 (W): C 177.976 177.976 178.838 -0.862 RESID 140 (W): CA 60.135 60.135 60.350 -0.215 RESID 140 (W): CB 29.609 29.609 28.472 1.137 RESID 140 (W): H 8.410 8.410 8.742 -0.332 RESID 141 (G): N 106.190 106.190 106.570 -0.380 RESID 141 (G): C 177.297 177.297 176.327 0.970 RESID 141 (G): CA 46.471 46.471 46.588 -0.117 RESID 141 (G): H 8.505 8.505 8.648 -0.143 RESID 142 (R): N 121.325 121.325 122.566 -1.241 RESID 142 (R): HA 4.076 4.076 4.238 -0.162 RESID 142 (R): C 177.457 177.457 178.661 -1.204 RESID 142 (R): CA 57.498 57.498 58.324 -0.826 RESID 142 (R): CB 29.609 29.609 30.154 -0.545 RESID 142 (R): H 8.105 8.105 7.493 0.612 RESID 143 (I): N 120.921 120.921 120.723 0.198 RESID 143 (I): HA 3.834 3.834 3.627 0.207 RESID 143 (I): C 177.399 177.399 176.631 0.768 RESID 143 (I): CA 65.889 65.889 64.718 1.171 RESID 143 (I): CB 35.603 35.603 38.119 -2.516 RESID 143 (I): H 7.702 7.702 8.658 -0.956 RESID 144 (V): N 120.613 120.613 118.284 2.329 RESID 144 (V): HA 3.941 3.941 3.507 0.434 RESID 144 (V): C 177.557 177.557 177.534 0.023 RESID 144 (V): CA 67.088 67.088 65.542 1.546 RESID 144 (V): CB 30.089 30.089 31.184 -1.095 RESID 144 (V): H 8.220 8.220 7.748 0.472 RESID 145 (A): N 121.207 121.207 121.703 -0.496 RESID 145 (A): HA 3.834 3.834 3.878 -0.044 RESID 145 (A): C 177.999 177.999 178.528 -0.529 RESID 145 (A): CA 54.062 54.062 54.066 -0.004 RESID 145 (A): CB 16.983 16.983 18.448 -1.465 RESID 145 (A): H 7.543 7.543 7.532 0.011 RESID 146 (F): N 119.256 119.256 120.740 -1.484 RESID 146 (F): HA 4.643 4.643 4.288 0.355 RESID 146 (F): C 177.299 177.299 176.295 1.004 RESID 146 (F): CA 59.918 59.918 60.499 -0.581 RESID 146 (F): CB 37.863 37.863 38.775 -0.912 RESID 146 (F): H 7.996 7.996 7.788 0.208 RESID 147 (F): N 119.810 119.810 114.735 5.075 RESID 147 (F): HA 3.816 3.816 4.113 -0.297 RESID 147 (F): C 177.399 177.399 177.593 -0.194 RESID 147 (F): CA 59.119 59.119 58.248 0.871 RESID 147 (F): CB 39.438 39.438 37.822 1.616 RESID 147 (F): H 7.832 7.832 7.334 0.498 RESID 148 (S): N 114.707 114.707 117.161 -2.454 RESID 148 (S): HA 4.057 4.057 3.933 0.124 RESID 148 (S): C 177.357 177.357 176.120 1.237 RESID 148 (S): CA 63.115 63.115 61.553 1.562 RESID 148 (S): CB 61.893 61.893 62.307 -0.414 RESID 148 (S): H 8.416 8.416 7.573 0.843 RESID 149 (F): N 124.318 124.318 120.956 3.362 RESID 149 (F): HA 3.872 3.872 4.517 -0.645 RESID 149 (F): C 176.338 176.338 178.420 -2.082 RESID 149 (F): CA 59.336 59.336 59.392 -0.057 RESID 149 (F): CB 37.281 37.281 38.130 -0.849 RESID 149 (F): H 9.065 9.065 7.185 1.880 RESID 150 (G): N 105.894 105.894 106.404 -0.510 RESID 150 (G): C 176.398 176.398 175.746 0.652 RESID 150 (G): CA 47.030 47.030 46.022 1.008 RESID 150 (G): H 7.932 7.932 8.310 -0.378 RESID 151 (G): N 107.425 107.425 108.476 -1.051 RESID 151 (G): C 174.300 174.300 175.002 -0.702 RESID 151 (G): CA 46.950 46.950 45.195 1.755 RESID 151 (G): H 8.799 8.799 8.158 0.641 RESID 152 (A): N 124.398 124.398 123.364 1.034 RESID 152 (A): HA 3.945 3.945 3.736 0.209 RESID 152 (A): C 177.636 177.636 177.281 0.355 RESID 152 (A): CA 54.142 54.142 53.190 0.952 RESID 152 (A): CB 17.063 17.063 18.495 -1.432 RESID 152 (A): H 8.219 8.219 8.250 -0.031 RESID 153 (L): N 118.881 118.881 118.541 0.340 RESID 153 (L): HA 4.049 4.049 4.402 -0.353 RESID 153 (L): C 179.937 179.937 177.715 2.222 RESID 153 (L): CA 55.204 55.204 56.687 -1.483 RESID 153 (L): CB 40.660 40.660 43.584 -2.924 RESID 153 (L): H 8.148 8.148 7.482 0.666 RESID 154 (C): N 118.887 118.887 117.665 1.222 RESID 154 (C): HA 4.106 4.106 4.182 -0.076 RESID 154 (C): CA 63.674 63.674 62.616 1.058 RESID 154 (C): CB 25.237 25.237 26.753 -1.516 RESID 154 (C): H 8.063 8.063 7.858 0.205 RESID 155 (V): N 118.739 118.739 121.197 -2.458 RESID 155 (V): HA 3.797 3.797 3.916 -0.119 RESID 155 (V): C 177.137 177.137 177.359 -0.222 RESID 155 (V): CA 66.129 66.129 64.749 1.381 RESID 155 (V): CB 30.728 30.728 31.674 -0.946 RESID 155 (V): H 8.020 8.020 7.750 0.270 RESID 156 (E): N 118.953 118.953 120.200 -1.247 RESID 156 (E): HA 3.853 3.853 4.100 -0.247 RESID 156 (E): C 178.036 178.036 178.544 -0.508 RESID 156 (E): CA 58.138 58.138 59.836 -1.698 RESID 156 (E): CB 27.452 27.452 29.510 -2.058 RESID 156 (E): H 8.053 8.053 7.565 0.488 RESID 157 (S): N 113.391 113.391 116.063 -2.672 RESID 157 (S): C 175.299 175.299 176.346 -1.047 RESID 157 (S): CA 62.373 62.373 62.777 -0.404 RESID 157 (S): CB 60.854 60.854 63.150 -2.296 RESID 157 (S): H 7.629 7.629 8.313 -0.684 RESID 158 (V): N 120.560 120.560 120.800 -0.240 RESID 158 (V): HA 3.704 3.704 3.889 -0.185 RESID 158 (V): C 179.255 179.255 176.174 3.081 RESID 158 (V): CA 65.729 65.729 65.715 0.014 RESID 158 (V): CB 29.609 29.609 32.083 -2.474 RESID 158 (V): H 7.347 7.347 7.386 -0.039 RESID 159 (D): N 122.842 122.842 116.803 6.039 RESID 159 (D): HA 4.130 4.130 4.442 -0.312 RESID 159 (D): C 177.696 177.696 177.355 0.341 RESID 159 (D): CA 56.619 56.619 55.898 0.721 RESID 159 (D): CB 39.918 39.918 41.089 -1.171 RESID 159 (D): H 8.291 8.291 7.885 0.406 RESID 160 (K): N 115.755 115.755 118.974 -3.219 RESID 160 (K): HA 4.184 4.184 4.310 -0.126 RESID 160 (K): C 174.839 174.839 177.360 -2.521 RESID 160 (K): CA 55.101 55.101 57.819 -2.718 RESID 160 (K): CB 30.488 30.488 33.696 -3.208 RESID 160 (K): H 7.548 7.548 7.714 -0.166 RESID 161 (E): N 113.992 113.992 115.355 -1.363 RESID 161 (E): HA 3.751 3.751 4.322 -0.571 RESID 161 (E): C 175.781 175.781 176.694 -0.913 RESID 161 (E): CA 56.779 56.779 57.054 -0.275 RESID 161 (E): CB 25.054 25.054 31.174 -6.120 RESID 161 (E): H 7.846 7.846 7.959 -0.113 RESID 162 (M): N 118.893 118.893 122.925 -4.032 RESID 162 (M): HA 3.941 3.941 4.403 -0.462 RESID 162 (M): C 176.597 176.597 176.312 0.285 RESID 162 (M): CA 52.646 52.646 55.849 -3.203 RESID 162 (M): CB 30.488 30.488 31.423 -0.935 RESID 162 (M): H 8.412 8.412 8.284 0.128 RESID 163 (Q): N 119.335 119.335 122.274 -2.939 RESID 163 (Q): HA 3.797 3.797 4.090 -0.293 RESID 163 (Q): C 177.397 177.397 176.130 1.267 RESID 163 (Q): CA 59.176 59.176 58.419 0.757 RESID 163 (Q): CB 26.093 26.093 28.520 -2.427 RESID 163 (Q): H 8.614 8.614 8.373 0.241 RESID 164 (V): N 116.963 116.963 112.782 4.181 RESID 164 (V): HA 3.806 3.806 4.362 -0.556 RESID 164 (V): C 175.459 175.459 175.248 0.211 RESID 164 (V): CA 62.852 62.852 61.107 1.745 RESID 164 (V): CB 30.089 30.089 30.583 -0.494 RESID 164 (V): H 7.918 7.918 7.700 0.218 RESID 165 (L): N 117.136 117.136 122.213 -5.077 RESID 165 (L): HA 3.825 3.825 4.535 -0.710 RESID 165 (L): C 174.579 174.579 177.881 -3.302 RESID 165 (L): CA 55.683 55.683 57.125 -1.442 RESID 165 (L): CB 39.678 39.678 42.649 -2.971 RESID 165 (L): H 7.734 7.734 7.936 -0.202 RESID 166 (V): N 119.429 119.429 119.555 -0.126 RESID 166 (V): HA 3.724 3.724 3.567 0.157 RESID 166 (V): C 176.817 176.817 177.249 -0.432 RESID 166 (V): CA 66.848 66.848 66.469 0.379 RESID 166 (V): CB 29.370 29.370 31.506 -2.136 RESID 166 (V): H 7.330 7.330 8.253 -0.923 RESID 167 (S): N 110.701 110.701 113.899 -3.198 RESID 167 (S): C 176.737 176.737 176.592 0.145 RESID 167 (S): CA 60.215 60.215 60.818 -0.603 RESID 167 (S): CB 61.654 61.654 62.976 -1.322 RESID 167 (S): H 8.124 8.124 8.520 -0.396 RESID 168 (R): N 122.947 122.947 122.902 0.045 RESID 168 (R): HA 3.686 3.686 4.045 -0.359 RESID 168 (R): C 175.439 175.439 178.159 -2.720 RESID 168 (R): CA 57.898 57.898 59.084 -1.186 RESID 168 (R): CB 28.011 28.011 30.250 -2.239 RESID 168 (R): H 6.597 6.597 7.941 -1.344 RESID 169 (I): N 118.197 118.197 120.261 -2.064 RESID 169 (I): HA 4.057 4.057 4.173 -0.116 RESID 169 (I): C 177.779 177.779 177.366 0.413 RESID 169 (I): CA 64.131 64.131 64.850 -0.719 RESID 169 (I): CB 36.961 36.961 38.231 -1.270 RESID 169 (I): H 7.931 7.931 8.736 -0.805 RESID 170 (A): N 119.181 119.181 121.139 -1.958 RESID 170 (A): HA 4.076 4.076 4.211 -0.135 RESID 170 (A): C 179.195 179.195 178.953 0.242 RESID 170 (A): CA 53.902 53.902 54.961 -1.059 RESID 170 (A): CB 16.824 16.824 18.404 -1.580 RESID 170 (A): H 7.644 7.644 7.819 -0.175 RESID 171 (A): N 120.392 120.392 123.008 -2.616 RESID 171 (A): HA 3.968 3.968 4.093 -0.125 RESID 171 (A): C 180.833 180.833 180.028 0.805 RESID 171 (A): CA 54.142 54.142 54.635 -0.492 RESID 171 (A): CB 16.504 16.504 18.347 -1.843 RESID 171 (A): H 7.251 7.251 7.588 -0.337 RESID 172 (W): N 121.353 121.353 118.212 3.141 RESID 172 (W): HA 4.466 4.466 4.070 0.396 RESID 172 (W): C 178.136 178.136 178.293 -0.157 RESID 172 (W): CA 57.019 57.019 59.854 -2.835 RESID 172 (W): CB 27.292 27.292 28.275 -0.983 RESID 172 (W): H 8.942 8.942 8.244 0.698 RESID 173 (M): N 117.231 117.231 119.975 -2.744 RESID 173 (M): HA 4.130 4.130 4.784 -0.654 RESID 173 (M): C 176.158 176.158 178.126 -1.968 RESID 173 (M): CA 60.238 60.238 60.371 -0.133 RESID 173 (M): CB 28.833 28.833 32.830 -3.997 RESID 173 (M): H 8.850 8.850 7.999 0.851 RESID 174 (A): N 120.883 120.883 120.622 0.261 RESID 174 (A): HA 4.057 4.057 3.925 0.132 RESID 174 (A): C 178.875 178.875 179.557 -0.682 RESID 174 (A): CA 54.861 54.861 55.222 -0.361 RESID 174 (A): CB 16.687 16.687 18.055 -1.368 RESID 174 (A): H 8.179 8.179 8.277 -0.098 RESID 175 (T): N 116.606 116.606 116.841 -0.235 RESID 175 (T): HA 4.057 4.057 3.841 0.216 RESID 175 (T): C 174.782 174.782 176.643 -1.861 RESID 175 (T): CA 66.209 66.209 67.218 -1.009 RESID 175 (T): CB 68.046 68.046 69.037 -0.991 RESID 175 (T): H 8.533 8.533 8.084 0.449 RESID 176 (Y): N 123.299 123.299 121.425 1.874 RESID 176 (Y): HA 4.130 4.130 4.296 -0.166 RESID 176 (Y): C 179.255 179.255 176.901 2.354 RESID 176 (Y): CA 62.373 62.373 59.840 2.533 RESID 176 (Y): CB 37.863 37.863 37.952 -0.089 RESID 176 (Y): H 8.839 8.839 8.061 0.778 RESID 177 (L): N 119.582 119.582 121.077 -1.495 RESID 177 (L): HA 3.723 3.723 3.121 0.602 RESID 177 (L): C 177.979 177.979 178.548 -0.569 RESID 177 (L): CA 58.457 58.457 58.015 0.442 RESID 177 (L): CB 41.276 41.276 41.717 -0.440 RESID 177 (L): H 8.762 8.762 8.195 0.567 RESID 178 (N): N 117.329 117.329 115.447 1.882 RESID 178 (N): HA 4.224 4.224 4.421 -0.197 RESID 178 (N): C 176.021 176.021 176.876 -0.855 RESID 178 (N): CA 55.843 55.843 55.036 0.807 RESID 178 (N): CB 38.103 38.103 38.332 -0.229 RESID 178 (N): H 8.343 8.343 7.698 0.645 RESID 179 (D): N 115.272 115.272 119.726 -4.454 RESID 179 (D): HA 4.689 4.689 4.308 0.381 RESID 179 (D): C 177.557 177.557 177.142 0.415 RESID 179 (D): CA 55.900 55.900 56.640 -0.740 RESID 179 (D): CB 39.279 39.279 40.754 -1.475 RESID 179 (D): H 8.440 8.440 7.477 0.963 RESID 180 (H): N 111.652 111.652 112.468 -0.816 RESID 180 (H): HA 4.319 4.319 4.740 -0.421 RESID 180 (H): C 175.479 175.479 175.941 -0.462 RESID 180 (H): CA 55.421 55.421 56.505 -1.084 RESID 180 (H): CB 29.609 29.609 31.913 -2.304 RESID 180 (H): H 8.095 8.095 7.318 0.777 RESID 181 (L): N 116.951 116.951 122.115 -5.164 RESID 181 (L): HA 4.346 4.346 4.389 -0.043 RESID 181 (L): C 176.160 176.160 178.089 -1.929 RESID 181 (L): CA 55.021 55.021 55.916 -0.895 RESID 181 (L): CB 41.756 41.756 41.158 0.598 RESID 181 (L): H 7.203 7.203 7.811 -0.608 RESID 182 (E): N 121.444 121.444 121.931 -0.487 RESID 182 (E): HA 4.020 4.020 4.196 -0.176 RESID 182 (E): CA 61.014 61.014 61.389 -0.375 RESID 182 (E): CB 25.956 25.956 28.092 -2.136 RESID 182 (E): H 8.584 8.584 8.041 0.543 RESID 184 (W): N 117.788 117.788 121.031 -3.243 RESID 184 (W): C 179.217 179.217 178.353 0.864 RESID 184 (W): CA 65.672 65.672 61.718 3.954 RESID 184 (W): CB 29.073 29.073 29.516 -0.443 RESID 184 (W): H 7.065 7.065 7.640 -0.575 RESID 185 (I): N 121.986 121.986 118.581 3.405 RESID 185 (I): HA 3.909 3.909 3.752 0.157 RESID 185 (I): C 178.655 178.655 178.268 0.387 RESID 185 (I): CA 65.272 65.272 65.774 -0.502 RESID 185 (I): CB 35.945 35.945 37.869 -1.924 RESID 185 (I): H 8.397 8.397 8.337 0.060 RESID 186 (Q): N 116.438 116.438 120.203 -3.765 RESID 186 (Q): HA 3.834 3.834 3.776 0.058 RESID 186 (Q): C 179.035 179.035 177.762 1.273 RESID 186 (Q): CA 57.818 57.818 58.701 -0.883 RESID 186 (Q): CB 26.813 26.813 28.108 -1.295 RESID 186 (Q): H 8.363 8.363 8.006 0.357 RESID 187 (E): N 118.723 118.723 117.203 1.520 RESID 187 (E): HA 3.914 3.914 4.069 -0.155 RESID 187 (E): C 176.458 176.458 178.655 -2.197 RESID 187 (E): CA 57.019 57.019 57.722 -0.703 RESID 187 (E): CB 28.411 28.411 29.774 -1.363 RESID 187 (E): H 7.507 7.507 8.387 -0.880 RESID 188 (N): N 116.679 116.679 117.485 -0.806 RESID 188 (N): HA 4.292 4.292 4.689 -0.397 RESID 188 (N): C 173.620 173.620 177.526 -3.906 RESID 188 (N): CA 52.863 52.863 55.331 -2.467 RESID 188 (N): CB 36.721 36.721 39.097 -2.376 RESID 188 (N): H 7.090 7.090 8.377 -1.287 RESID 189 (G): N 104.897 104.897 103.183 1.714 RESID 189 (G): C 175.658 175.658 174.572 1.086 RESID 189 (G): CA 44.792 44.792 44.721 0.071 RESID 189 (G): H 7.339 7.339 8.071 -0.732 RESID 190 (G): N 108.267 108.267 111.403 -3.136 RESID 190 (G): C 173.021 173.021 175.695 -2.674 RESID 190 (G): CA 43.354 43.354 45.184 -1.830 RESID 190 (G): H 8.454 8.454 8.284 0.170 RESID 191 (W): N 118.009 118.009 122.357 -4.348 RESID 191 (W): HA 4.319 4.319 4.283 0.036 RESID 191 (W): C 178.136 178.136 176.779 1.357 RESID 191 (W): CA 59.416 59.416 59.064 0.352 RESID 191 (W): CB 28.650 28.650 28.360 0.290 RESID 191 (W): H 8.684 8.684 8.289 0.395 RESID 192 (D): N 117.348 117.348 119.034 -1.686 RESID 192 (D): HA 4.243 4.243 4.477 -0.234 RESID 192 (D): C 179.058 179.058 177.647 1.411 RESID 192 (D): CA 56.859 56.859 56.789 0.070 RESID 192 (D): CB 39.279 39.279 39.926 -0.647 RESID 192 (D): H 8.843 8.843 7.535 1.308 RESID 193 (T): N 116.159 116.159 111.830 4.329 RESID 193 (T): HA 4.373 4.373 4.139 0.234 RESID 193 (T): C 174.979 174.979 176.321 -1.342 RESID 193 (T): CA 65.649 65.649 64.806 0.843 RESID 193 (T): CB 67.327 67.327 69.034 -1.707 RESID 193 (T): H 7.442 7.442 7.372 0.070 RESID 194 (F): N 121.832 121.832 122.252 -0.420 RESID 194 (F): HA 4.280 4.280 4.400 -0.120 RESID 194 (F): C 176.418 176.418 177.875 -1.457 RESID 194 (F): CA 61.014 61.014 62.459 -1.445 RESID 194 (F): CB 36.881 36.881 39.481 -2.600 RESID 194 (F): H 6.528 6.528 8.995 -2.467 RESID 195 (V): N 117.028 117.028 117.965 -0.937 RESID 195 (V): HA 3.724 3.724 3.790 -0.066 RESID 195 (V): C 178.078 178.078 177.766 0.312 RESID 195 (V): CA 65.752 65.752 65.457 0.295 RESID 195 (V): CB 30.488 30.488 31.338 -0.850 RESID 195 (V): H 7.765 7.765 7.810 -0.045 RESID 196 (E): N 120.188 120.188 119.314 0.874 RESID 196 (E): HA 3.968 3.968 4.109 -0.141 RESID 196 (E): C 177.976 177.976 177.443 0.533 RESID 196 (E): CA 58.320 58.320 59.153 -0.833 RESID 196 (E): CB 28.673 28.673 30.598 -1.925 RESID 196 (E): H 7.489 7.489 8.031 -0.542 RESID 197 (L): N 117.167 117.167 114.175 2.992 RESID 197 (L): HA 3.833 3.833 4.245 -0.412 RESID 197 (L): C 178.376 178.376 178.058 0.318 RESID 197 (L): CA 55.900 55.900 56.425 -0.525 RESID 197 (L): CB 42.395 42.395 42.056 0.339 RESID 197 (L): H 7.585 7.585 7.980 -0.395 RESID 198 (Y): N 115.527 115.527 122.172 -6.645 RESID 198 (Y): HA 4.184 4.184 4.077 0.107 RESID 198 (Y): C 176.577 176.577 176.802 -0.225 RESID 198 (Y): CA 58.377 58.377 61.721 -3.344 RESID 198 (Y): CB 37.521 37.521 38.469 -0.948 RESID 198 (Y): H 8.076 8.076 8.514 -0.438 RESID 199 (G): N 108.390 108.390 105.235 3.155 RESID 199 (G): C 173.640 173.640 175.572 -1.932 RESID 199 (G): CA 44.553 44.553 44.862 -0.309 RESID 199 (G): H 8.051 8.051 7.735 0.316 RESID 200 (N): N 118.395 118.395 119.422 -1.027 RESID 200 (N): HA 4.484 4.484 4.371 0.113 RESID 200 (N): C 175.081 175.081 175.556 -0.475 RESID 200 (N): CA 52.784 52.784 55.059 -2.275 RESID 200 (N): CB 37.441 37.441 38.483 -1.042 RESID 200 (N): H 8.334 8.334 7.751 0.583 RESID 201 (N): N 118.832 118.832 115.802 3.030 RESID 201 (N): HA 4.540 4.540 4.623 -0.083 RESID 201 (N): C 175.239 175.239 174.640 0.599 RESID 201 (N): CA 55.660 55.660 52.204 3.456 RESID 201 (N): CB 37.441 37.441 37.941 -0.500 RESID 201 (N): H 8.368 8.368 7.145 1.223 RESID 202 (A): N 123.342 123.342 120.281 3.061 RESID 202 (A): HA 4.243 4.243 4.492 -0.249 RESID 202 (A): C 178.056 178.056 176.241 1.815 RESID 202 (A): CA 52.384 52.384 52.295 0.089 RESID 202 (A): CB 17.543 17.543 18.778 -1.235 RESID 202 (A): H 8.096 8.096 7.356 0.740 RESID 203 (A): N 121.662 121.662 120.026 1.636 RESID 203 (A): HA 4.076 4.076 4.448 -0.372 RESID 203 (A): C 178.056 178.056 178.366 -0.310 RESID 203 (A): CA 52.224 52.224 53.151 -0.927 RESID 203 (A): CB 17.303 17.303 19.235 -1.931 RESID 203 (A): H 8.056 8.056 7.574 0.482 RESID 204 (A): N 122.194 122.194 122.210 -0.016 RESID 204 (A): HA 3.968 3.968 4.006 -0.038 RESID 204 (A): C 178.516 178.516 178.906 -0.390 RESID 204 (A): CA 52.384 52.384 54.942 -2.558 RESID 204 (A): CB 17.303 17.303 18.332 -1.029 RESID 204 (A): H 7.958 7.958 8.617 -0.659 RESID 205 (E): N 118.602 118.602 117.809 0.793 RESID 205 (E): HA 3.995 3.995 4.240 -0.245 RESID 205 (E): C 177.137 177.137 177.653 -0.516 RESID 205 (E): CA 56.699 56.699 57.217 -0.518 RESID 205 (E): CB 28.411 28.411 29.630 -1.219 RESID 205 (E): H 8.206 8.206 8.368 -0.162 RESID 206 (S): N 115.357 115.357 113.020 2.337 RESID 206 (S): HA 4.184 4.184 4.373 -0.189 RESID 206 (S): C 174.719 174.719 174.918 -0.199 RESID 206 (S): CA 58.377 58.377 58.852 -0.475 RESID 206 (S): CB 62.373 62.373 63.085 -0.712 RESID 206 (S): H 8.052 8.052 7.740 0.312 RESID 207 (R): N 121.838 121.838 119.978 1.860 RESID 207 (R): HA 4.157 4.157 4.083 0.074 RESID 207 (R): C 175.978 175.978 175.400 0.578 RESID 207 (R): CA 55.740 55.740 57.063 -1.323 RESID 207 (R): CB 28.571 28.571 28.084 0.487 RESID 207 (R): H 8.007 8.007 8.100 -0.093 RESID 208 (K): N 121.204 121.204 121.737 -0.533 RESID 208 (K): HA 4.211 4.211 4.467 -0.256 RESID 208 (K): C 177.157 177.157 177.121 0.036 RESID 208 (K): CA 56.220 56.220 56.356 -0.136 RESID 208 (K): CB 31.128 31.128 32.650 -1.522 RESID 208 (K): H 8.178 8.178 8.525 -0.347 RESID 209 (G): N 109.526 109.526 108.524 1.002 RESID 209 (G): C 173.900 173.900 175.306 -1.406 RESID 209 (G): CA 44.553 44.553 45.992 -1.439 RESID 209 (G): H 8.347 8.347 8.324 0.023 RESID 210 (Q): N 119.207 119.207 118.992 0.215 RESID 210 (Q): HA 4.157 4.157 4.356 -0.199 RESID 210 (Q): C 176.877 176.877 175.723 1.154 RESID 210 (Q): CA 55.101 55.101 55.532 -0.431 RESID 210 (Q): CB 28.011 28.011 29.769 -1.758 RESID 210 (Q): H 8.060 8.060 7.925 0.135 RESID 211 (E): N 121.114 121.114 119.876 1.238 RESID 211 (E): HA 4.187 4.187 4.155 0.032 RESID 211 (E): C 175.741 175.741 175.935 -0.194 RESID 211 (E): CA 56.300 56.300 56.555 -0.255 RESID 211 (E): CB 28.913 28.913 29.431 -0.518 RESID 211 (E): H 8.519 8.519 8.335 0.184 N HA C CA CB H RESID 4 (M): -3.529 -0.242 1.692 -2.022 -4.174 -0.633 RESID 5 (S): 4.057 -0.931 0.686 0.022 -0.544 -0.183 RESID 6 (Q): 2.093 -0.189 -0.174 -1.913 -0.773 -0.310 RESID 7 (S): 1.856 0.459 0.186 -2.913 0.439 0.391 RESID 8 (N): 0.410 0.219 -0.018 -1.165 -0.714 -0.251 RESID 9 (R): -0.423 -0.258 -1.094 0.242 2.251 -0.215 RESID 10 (E): -4.319 -0.198 0.846 -0.421 -0.849 0.010 RESID 11 (L): 0.243 0.238 -0.024 -1.478 -1.268 -0.474 RESID 12 (V): -0.797 0.194 -0.879 1.358 -0.938 0.275 RESID 13 (V): -3.961 0.207 0.997 -0.906 -3.201 0.293 RESID 14 (D): 0.031 -0.406 -0.933 1.126 2.188 -0.494 RESID 15 (F): -0.970 0.071 0.592 1.723 -0.326 0.351 RESID 16 (L): -4.590 -0.020 -2.635 -1.455 -1.499 1.100 RESID 17 (S): 0.621 -0.414 0.151 0.657 -2.401 0.718 RESID 18 (Y): 2.439 0.009 -0.174 -1.335 -1.757 -0.741 RESID 19 (K): 0.847 -0.065 0.828 -1.702 -2.730 0.309 RESID 20 (L): -2.618 -0.139 0.974 0.005 -2.437 0.243 RESID 21 (S): 3.669 0.128 2.126 -0.160 -1.132 -0.205 RESID 22 (Q): 2.156 -0.283 0.016 -0.447 -2.102 0.111 RESID 23 (K): 0.618 -0.198 0.030 -3.506 -2.443 -0.397 RESID 24 (G): -3.138 ----- -1.003 -1.791 ----- -1.320 RESID 25 (Y): -0.221 0.522 0.521 -0.395 3.111 -0.397 RESID 26 (S): 4.888 0.237 0.532 -2.981 1.291 0.503 RESID 27 (W): 7.784 -0.637 -0.725 -0.170 -1.042 0.646 RESID 28 (S): -1.585 -0.256 1.272 -1.691 -1.379 0.016 RESID 29 (Q): -1.494 0.053 1.649 -2.716 -1.445 -0.375 RESID 30 (F): -4.268 0.210 -2.013 -3.587 -1.520 -1.366 RESID 31 (S): -0.399 -0.110 -1.267 -2.631 -1.023 -0.347 RESID 32 (D): 3.828 0.051 0.666 -2.354 0.126 -0.019 RESID 33 (V): 8.511 -0.630 0.162 0.233 -1.347 0.115 RESID 34 (E): 1.568 -0.224 -0.876 -3.005 -0.618 -0.085 RESID 35 (E): 2.597 -0.089 -0.426 0.535 0.818 -0.453 RESID 36 (N): -0.225 -0.108 -1.363 -2.465 -1.001 0.096 RESID 37 (R): 4.402 0.411 0.826 -1.998 1.077 -0.399 RESID 38 (T): 3.069 -0.120 0.399 -0.458 -0.848 0.402 RESID 39 (E): 2.807 0.009 0.119 -1.377 1.285 -0.033 RESID 40 (A): 3.166 -0.326 ----- -0.824 -2.660 0.265 RESID 42 (E): 1.878 -0.408 0.925 -0.790 -0.934 -0.109 RESID 43 (G): -3.218 ----- -0.927 -0.474 ----- -0.138 RESID 44 (T): -0.812 -0.255 0.022 -1.421 -0.322 -0.079 RESID 45 (E): 1.613 -0.451 0.784 0.418 -0.662 0.289 RESID 46 (S): -2.965 -0.367 0.743 -1.327 -1.419 -0.736 RESID 47 (E): 2.242 ----- 0.866 0.333 -2.936 0.302 RESID 48 (M): 3.022 0.040 0.818 -1.492 -1.569 -0.423 RESID 49 (E): 2.895 -0.490 -1.020 -0.605 -2.199 -0.087 RESID 50 (T): 0.314 -0.414 ----- -0.875 0.000 0.009 RESID 52 (S): -3.618 -0.350 0.389 -1.869 -2.422 -0.459 RESID 53 (A): 4.466 -0.588 0.136 -1.202 -1.317 0.032 RESID 54 (I): 4.769 -0.385 0.128 -0.718 -1.877 0.059 RESID 55 (N): 2.743 -0.312 -1.484 -1.937 -1.804 0.030 RESID 56 (G): 0.503 ----- -1.563 -0.897 ----- -0.049 RESID 57 (N): 2.435 -0.016 ----- -3.333 -1.482 0.185 RESID 59 (S): -3.350 -0.228 -0.817 -2.615 -1.365 -0.488 RESID 60 (W): 3.034 -0.728 1.777 -1.180 -0.863 -0.250 RESID 61 (H): 6.898 -0.421 2.158 0.012 -0.074 -0.119 RESID 62 (L): 4.394 0.347 1.368 -1.333 -0.540 -0.387 RESID 63 (A): 4.464 0.043 4.013 -1.530 -1.505 0.218 RESID 64 (D): 0.109 -0.522 0.603 -0.548 -0.781 -0.258 RESID 65 (S): 0.792 -0.592 ----- -1.068 -2.623 -0.123 RESID 67 (A): -0.785 -0.301 1.508 -0.947 -2.108 -0.539 RESID 68 (V): 3.858 -0.554 ----- 0.519 -1.265 0.102 RESID 69 (N): 0.076 -0.516 -1.401 -2.635 -1.041 -0.298 RESID 70 (G): 2.773 ----- 4.136 0.210 ----- 0.126 RESID 71 (A): 0.275 -0.492 -0.294 0.027 -2.514 -0.242 RESID 72 (T): -2.899 -0.236 0.332 -0.221 -0.749 -0.102 RESID 73 (G): 1.307 ----- 4.457 0.886 ----- 0.165 RESID 74 (H): 0.526 -0.754 3.899 2.824 -4.281 -0.329 RESID 75 (S): -5.366 -0.640 -0.167 2.035 -1.644 -0.424 RESID 76 (S): -1.523 0.128 1.912 0.468 -2.000 -0.334 RESID 77 (S): 1.555 0.102 0.894 0.090 -0.964 -0.134 RESID 78 (L): 2.348 -0.551 0.398 0.297 -2.520 0.251 RESID 79 (D): 1.079 -0.194 1.079 -0.741 -0.709 -0.808 RESID 80 (A): 0.456 -0.285 -1.669 -0.012 -2.919 -0.353 RESID 81 (R): -0.281 -0.769 0.880 4.456 -0.318 -0.361 RESID 82 (E): -2.059 -0.569 0.574 -0.347 -1.986 -0.373 RESID 83 (V): 5.739 -0.489 2.219 1.023 -4.574 0.487 RESID 84 (I): 10.039 -0.770 ----- -0.129 -3.100 0.349 RESID 86 (M): 5.176 -0.070 -0.960 -1.891 -3.771 0.308 RESID 87 (A): 7.067 -0.390 ----- -1.734 -2.079 0.656 RESID 88 (A): -1.187 -0.100 2.744 -0.045 -2.575 0.337 RESID 89 (V): 2.762 0.123 0.151 -2.794 -0.422 -0.436 RESID 90 (K): 3.604 0.011 -1.033 -0.680 -2.774 0.592 RESID 91 (Q): -1.698 -0.159 -2.469 0.064 -3.074 0.366 RESID 92 (A): -4.568 -0.151 0.664 -1.225 -1.959 -0.539 RESID 93 (L): 0.575 0.029 0.618 0.386 -1.490 0.827 RESID 94 (R): -1.620 0.366 0.088 0.097 -1.523 0.173 RESID 95 (E): -3.153 -0.203 1.238 -1.100 -1.475 -0.391 RESID 96 (A): 2.295 -0.256 1.915 -0.280 -0.849 0.855 RESID 97 (G): 2.480 ----- -0.625 -0.393 ----- 0.789 RESID 98 (D): -0.691 -0.328 0.955 -0.830 -2.431 -0.118 RESID 99 (E): 0.972 0.011 -1.153 -4.059 -1.515 0.289 RESID 100 (F): 3.400 -0.542 1.584 -2.471 -7.616 0.737 RESID 101 (E): -4.798 -0.155 -0.496 -2.369 -1.614 -0.913 RESID 102 (L): -3.184 -0.316 ----- -0.602 -2.347 -0.717 RESID 103 (R): -3.602 0.147 -0.930 0.530 1.535 -0.780 RESID 104 (Y): 0.798 ----- -1.257 -0.692 -1.983 -0.272 RESID 105 (R): -1.943 0.029 -1.607 -0.682 -2.132 -0.415 RESID 106 (R): 2.060 -0.427 2.191 -3.007 -3.240 0.702 RESID 107 (A): -0.600 -0.372 -0.188 2.840 -2.599 -0.092 RESID 108 (F): 1.399 -0.818 -0.044 -0.340 -0.317 0.522 RESID 109 (S): 0.453 -0.326 0.884 -1.955 ----- -0.581 RESID 110 (D): -2.147 -0.304 1.212 0.538 -3.141 -0.124 RESID 111 (L): 0.708 -0.061 -1.478 -0.317 -0.322 0.293 RESID 112 (T): -3.109 0.114 1.285 -1.385 -1.067 0.582 RESID 113 (S): 0.768 -0.126 -1.067 -0.622 -0.999 -0.046 RESID 114 (Q): -0.950 -0.421 -1.184 -0.841 -1.823 -0.475 RESID 115 (L): -0.442 -0.506 -0.488 1.980 1.151 -0.365 RESID 116 (H): -0.261 -0.163 -1.796 -1.209 -1.755 0.289 RESID 117 (I): 2.919 0.240 1.083 -0.894 1.052 0.429 RESID 118 (T): -2.479 -0.417 ----- -0.950 -5.776 0.327 RESID 120 (G): -3.270 ----- 5.116 -1.757 ----- 0.238 RESID 121 (T): -0.917 -0.444 2.732 -2.123 -6.641 -0.265 RESID 122 (A): -2.956 0.257 -1.369 -1.861 1.788 -0.406 RESID 123 (Y): 1.033 0.927 -0.782 -0.852 -0.728 0.627 RESID 124 (Q): -4.519 0.167 0.640 -0.043 -1.137 0.856 RESID 125 (S): -2.822 -0.044 3.427 -0.509 -1.572 -0.332 RESID 126 (F): -9.289 0.331 -2.362 -0.388 -1.524 -1.262 RESID 127 (E): 1.649 -0.242 -1.870 -1.514 -0.458 0.167 RESID 128 (Q): -4.813 -0.362 -0.008 -0.858 -1.221 0.107 RESID 129 (V): 1.628 -0.156 0.294 -0.640 -0.179 -0.761 RESID 130 (V): -1.792 0.223 -0.288 -6.674 -0.968 0.652 RESID 131 (N): -0.812 -0.195 1.835 -2.004 -2.332 0.302 RESID 132 (E): 0.331 -0.338 -0.334 -0.353 -2.513 -0.390 RESID 133 (L): -0.738 -0.134 0.935 -0.397 -2.573 -0.324 RESID 134 (F): -1.718 -0.075 0.265 0.159 -1.518 -1.264 RESID 135 (R): 3.428 -0.259 0.273 0.625 -3.018 -0.607 RESID 136 (D): 2.711 0.088 0.334 -0.967 -1.776 0.421 RESID 137 (G): 1.117 ----- -1.098 -1.665 ----- -0.117 RESID 138 (V): 2.188 0.688 0.572 -0.128 0.128 -0.107 RESID 139 (N): -5.116 -1.211 -0.838 -0.936 -1.568 -1.696 RESID 140 (W): -4.215 -0.045 -0.862 -0.215 1.137 -0.332 RESID 141 (G): -0.380 ----- 0.970 -0.117 ----- -0.143 RESID 142 (R): -1.241 -0.162 -1.204 -0.826 -0.545 0.612 RESID 143 (I): 0.198 0.207 0.768 1.171 -2.516 -0.956 RESID 144 (V): 2.329 0.434 0.023 1.546 -1.095 0.472 RESID 145 (A): -0.496 -0.044 -0.529 -0.004 -1.465 0.011 RESID 146 (F): -1.484 0.355 1.004 -0.581 -0.912 0.208 RESID 147 (F): 5.075 -0.297 -0.194 0.871 1.616 0.498 RESID 148 (S): -2.454 0.124 1.237 1.562 -0.414 0.843 RESID 149 (F): 3.362 -0.645 -2.082 -0.057 -0.849 1.880 RESID 150 (G): -0.510 ----- 0.652 1.008 ----- -0.378 RESID 151 (G): -1.051 ----- -0.702 1.755 ----- 0.641 RESID 152 (A): 1.034 0.209 0.355 0.952 -1.432 -0.031 RESID 153 (L): 0.340 -0.353 2.222 -1.483 -2.924 0.666 RESID 154 (C): 1.222 -0.076 ----- 1.058 -1.516 0.205 RESID 155 (V): -2.458 -0.119 -0.222 1.381 -0.946 0.270 RESID 156 (E): -1.247 -0.247 -0.508 -1.698 -2.058 0.488 RESID 157 (S): -2.672 ----- -1.047 -0.404 -2.296 -0.684 RESID 158 (V): -0.240 -0.185 3.081 0.014 -2.474 -0.039 RESID 159 (D): 6.039 -0.312 0.341 0.721 -1.171 0.406 RESID 160 (K): -3.219 -0.126 -2.521 -2.718 -3.208 -0.166 RESID 161 (E): -1.363 -0.571 -0.913 -0.275 -6.120 -0.113 RESID 162 (M): -4.032 -0.462 0.285 -3.203 -0.935 0.128 RESID 163 (Q): -2.939 -0.293 1.267 0.757 -2.427 0.241 RESID 164 (V): 4.181 -0.556 0.211 1.745 -0.494 0.218 RESID 165 (L): -5.077 -0.710 -3.302 -1.442 -2.971 -0.202 RESID 166 (V): -0.126 0.157 -0.432 0.379 -2.136 -0.923 RESID 167 (S): -3.198 ----- 0.145 -0.603 -1.322 -0.396 RESID 168 (R): 0.045 -0.359 -2.720 -1.186 -2.239 -1.344 RESID 169 (I): -2.064 -0.116 0.413 -0.719 -1.270 -0.805 RESID 170 (A): -1.958 -0.135 0.242 -1.059 -1.580 -0.175 RESID 171 (A): -2.616 -0.125 0.805 -0.492 -1.843 -0.337 RESID 172 (W): 3.141 0.396 -0.157 -2.835 -0.983 0.698 RESID 173 (M): -2.744 -0.654 -1.968 -0.133 -3.997 0.851 RESID 174 (A): 0.261 0.132 -0.682 -0.361 -1.368 -0.098 RESID 175 (T): -0.235 0.216 -1.861 -1.009 -0.991 0.449 RESID 176 (Y): 1.874 -0.166 2.354 2.533 -0.089 0.778 RESID 177 (L): -1.495 0.602 -0.569 0.442 -0.440 0.567 RESID 178 (N): 1.882 -0.197 -0.855 0.807 -0.229 0.645 RESID 179 (D): -4.454 0.381 0.415 -0.740 -1.475 0.963 RESID 180 (H): -0.816 -0.421 -0.462 -1.084 -2.304 0.777 RESID 181 (L): -5.164 -0.043 -1.929 -0.895 0.598 -0.608 RESID 182 (E): -0.487 -0.176 ----- -0.375 -2.136 0.543 RESID 184 (W): -3.243 ----- 0.864 3.954 -0.443 -0.575 RESID 185 (I): 3.405 0.157 0.387 -0.502 -1.924 0.060 RESID 186 (Q): -3.765 0.058 1.273 -0.883 -1.295 0.357 RESID 187 (E): 1.520 -0.155 -2.197 -0.703 -1.363 -0.880 RESID 188 (N): -0.806 -0.397 -3.906 -2.467 -2.376 -1.287 RESID 189 (G): 1.714 ----- 1.086 0.071 ----- -0.732 RESID 190 (G): -3.136 ----- -2.674 -1.830 ----- 0.170 RESID 191 (W): -4.348 0.036 1.357 0.352 0.290 0.395 RESID 192 (D): -1.686 -0.234 1.411 0.070 -0.647 1.308 RESID 193 (T): 4.329 0.234 -1.342 0.843 -1.707 0.070 RESID 194 (F): -0.420 -0.120 -1.457 -1.445 -2.600 -2.467 RESID 195 (V): -0.937 -0.066 0.312 0.295 -0.850 -0.045 RESID 196 (E): 0.874 -0.141 0.533 -0.833 -1.925 -0.542 RESID 197 (L): 2.992 -0.412 0.318 -0.525 0.339 -0.395 RESID 198 (Y): -6.645 0.107 -0.225 -3.344 -0.948 -0.438 RESID 199 (G): 3.155 ----- -1.932 -0.309 ----- 0.316 RESID 200 (N): -1.027 0.113 -0.475 -2.275 -1.042 0.583 RESID 201 (N): 3.030 -0.083 0.599 3.456 -0.500 1.223 RESID 202 (A): 3.061 -0.249 1.815 0.089 -1.235 0.740 RESID 203 (A): 1.636 -0.372 -0.310 -0.927 -1.931 0.482 RESID 204 (A): -0.016 -0.038 -0.390 -2.558 -1.029 -0.659 RESID 205 (E): 0.793 -0.245 -0.516 -0.518 -1.219 -0.162 RESID 206 (S): 2.337 -0.189 -0.199 -0.475 -0.712 0.312 RESID 207 (R): 1.860 0.074 0.578 -1.323 0.487 -0.093 RESID 208 (K): -0.533 -0.256 0.036 -0.136 -1.522 -0.347 RESID 209 (G): 1.002 ----- -1.406 -1.439 ----- 0.023 RESID 210 (Q): 0.215 -0.199 1.154 -0.431 -1.758 0.135 RESID 211 (E): 1.238 0.032 -0.194 -0.255 -0.518 0.184 DATA CS_STAT_INFO N RMS: 2.986 ppm Count: 202 Average Difference: -0.147 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 211 Average Difference: 0.111 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.426 ppm Count: 190 Average Difference: -0.117 +/- 1.425 ppm DATA CS_STAT_INFO CA RMS: 1.561 ppm Count: 202 Average Difference: 0.631 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 2.119 ppm Count: 186 Average Difference: 1.362 +/- 1.628 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 202 Average Difference: 0.032 +/- 0.570 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 113.983 3.306 RESID 2 (H): CA 56.562 56.562 55.673 0.889 RESID 2 (H): CB 38.023 38.023 29.470 8.553 RESID 2 (H): H 7.364 7.364 8.295 -0.931 RESID 4 (M): N 119.272 119.272 118.823 0.449 RESID 4 (M): HA 4.120 4.120 4.420 -0.300 RESID 4 (M): C 176.438 176.438 174.231 2.207 RESID 4 (M): CA 55.341 55.341 56.301 -0.960 RESID 4 (M): CB 29.313 29.313 33.770 -4.457 RESID 4 (M): H 8.114 8.114 6.741 1.373 RESID 5 (S): N 116.171 116.171 110.059 6.112 RESID 5 (S): HA 4.169 4.169 4.898 -0.729 RESID 5 (S): C 174.320 174.320 174.437 -0.117 RESID 5 (S): CA 57.898 57.898 57.885 0.013 RESID 5 (S): CB 62.533 62.533 64.622 -2.089 RESID 5 (S): H 8.224 8.224 7.770 0.454 RESID 6 (Q): N 122.317 122.317 119.040 3.277 RESID 6 (Q): HA 4.224 4.224 4.484 -0.260 RESID 6 (Q): C 176.418 176.418 176.451 -0.033 RESID 6 (Q): CA 55.900 55.900 56.959 -1.059 RESID 6 (Q): CB 28.810 28.810 28.899 -0.089 RESID 6 (Q): H 8.333 8.333 8.111 0.222 RESID 7 (S): N 116.584 116.584 117.333 -0.749 RESID 7 (S): HA 4.292 4.292 3.994 0.298 RESID 7 (S): C 175.441 175.441 175.950 -0.509 RESID 7 (S): CA 57.681 57.681 62.342 -4.661 RESID 7 (S): CB 61.916 61.916 62.871 -0.955 RESID 7 (S): H 8.221 8.221 8.227 -0.006 RESID 8 (N): N 119.382 119.382 119.047 0.335 RESID 8 (N): HA 4.508 4.508 4.508 -0.000 RESID 8 (N): C 177.259 177.259 177.516 -0.257 RESID 8 (N): CA 55.284 55.284 56.617 -1.333 RESID 8 (N): CB 36.664 36.664 37.293 -0.629 RESID 8 (N): H 8.388 8.388 8.882 -0.494 RESID 9 (R): N 119.216 119.216 121.226 -2.010 RESID 9 (R): HA 3.865 3.865 4.102 -0.237 RESID 9 (R): C 176.817 176.817 178.066 -1.249 RESID 9 (R): CA 58.879 58.879 59.191 -0.311 RESID 9 (R): CB 31.310 31.310 29.758 1.552 RESID 9 (R): H 7.814 7.814 8.485 -0.671 RESID 10 (E): N 117.009 117.009 119.963 -2.954 RESID 10 (E): HA 3.833 3.833 4.147 -0.314 RESID 10 (E): C 179.475 179.475 179.003 0.472 RESID 10 (E): CA 58.800 58.800 59.315 -0.515 RESID 10 (E): CB 28.993 28.993 29.417 -0.424 RESID 10 (E): H 7.959 7.959 7.952 0.007 RESID 11 (L): N 119.956 119.956 119.807 0.149 RESID 11 (L): HA 4.132 4.132 3.946 0.186 RESID 11 (L): C 178.096 178.096 179.217 -1.121 RESID 11 (L): CA 57.201 57.201 58.048 -0.847 RESID 11 (L): CB 39.918 39.918 41.726 -1.808 RESID 11 (L): H 7.806 7.806 8.468 -0.662 RESID 12 (V): N 117.702 117.702 116.034 1.668 RESID 12 (V): HA 3.667 3.667 4.007 -0.340 RESID 12 (V): C 176.997 176.997 177.975 -0.978 RESID 12 (V): CA 67.088 67.088 65.255 1.833 RESID 12 (V): CB 30.968 30.968 30.622 0.346 RESID 12 (V): H 7.690 7.690 7.613 0.077 RESID 13 (V): N 116.390 116.390 121.810 -5.420 RESID 13 (V): HA 3.779 3.779 3.612 0.167 RESID 13 (V): C 178.416 178.416 177.670 0.746 RESID 13 (V): CA 65.912 65.912 67.391 -1.479 RESID 13 (V): CB 28.593 28.593 31.615 -3.022 RESID 13 (V): H 8.238 8.238 8.079 0.159 RESID 14 (D): N 120.318 120.318 120.776 -0.458 RESID 14 (D): HA 3.872 3.872 4.418 -0.546 RESID 14 (D): C 177.040 177.040 177.797 -0.757 RESID 14 (D): CA 57.978 57.978 57.603 0.375 RESID 14 (D): CB 42.258 42.258 40.959 1.299 RESID 14 (D): H 7.954 7.954 8.648 -0.694 RESID 15 (F): N 119.817 119.817 120.030 -0.213 RESID 15 (F): HA 4.150 4.150 4.235 -0.085 RESID 15 (F): C 177.876 177.876 177.613 0.263 RESID 15 (F): CA 62.475 62.475 61.649 0.826 RESID 15 (F): CB 38.582 38.582 39.312 -0.730 RESID 15 (F): H 8.293 8.293 7.759 0.534 RESID 16 (L): N 116.294 116.294 120.910 -4.616 RESID 16 (L): HA 3.816 3.816 4.112 -0.296 RESID 16 (L): C 175.618 175.618 178.821 -3.203 RESID 16 (L): CA 57.578 57.578 58.227 -0.649 RESID 16 (L): CB 40.340 40.340 42.005 -1.665 RESID 16 (L): H 8.736 8.736 8.144 0.592 RESID 17 (S): N 113.580 113.580 114.703 -1.123 RESID 17 (S): HA 3.771 3.771 4.067 -0.296 RESID 17 (S): C 176.980 176.980 176.950 0.030 RESID 17 (S): CA 61.654 61.654 61.463 0.191 RESID 17 (S): CB 60.854 60.854 63.129 -2.275 RESID 17 (S): H 8.352 8.352 8.189 0.163 RESID 18 (Y): N 124.508 124.508 122.110 2.398 RESID 18 (Y): HA 4.184 4.184 4.144 0.040 RESID 18 (Y): C 177.996 177.996 177.309 0.687 RESID 18 (Y): CA 59.279 59.279 61.831 -2.552 RESID 18 (Y): CB 36.345 36.345 38.351 -2.006 RESID 18 (Y): H 8.192 8.192 8.916 -0.724 RESID 19 (K): N 119.766 119.766 119.277 0.489 RESID 19 (K): HA 3.742 3.742 3.774 -0.032 RESID 19 (K): C 179.974 179.974 179.043 0.931 RESID 19 (K): CA 56.083 56.083 59.109 -3.026 RESID 19 (K): CB 28.650 28.650 32.417 -3.768 RESID 19 (K): H 8.224 8.224 7.639 0.585 RESID 20 (L): N 118.032 118.032 119.563 -1.531 RESID 20 (L): HA 3.968 3.968 4.004 -0.036 RESID 20 (L): C 179.654 179.654 178.885 0.769 RESID 20 (L): CA 57.978 57.978 57.665 0.313 RESID 20 (L): CB 39.438 39.438 41.833 -2.394 RESID 20 (L): H 8.538 8.538 8.620 -0.082 RESID 21 (S): N 117.253 117.253 114.221 3.032 RESID 21 (S): HA 4.292 4.292 4.341 -0.049 RESID 21 (S): C 178.356 178.356 176.604 1.752 RESID 21 (S): CA 60.375 60.375 60.704 -0.329 RESID 21 (S): CB 61.836 61.836 62.934 -1.098 RESID 21 (S): H 8.265 8.265 8.418 -0.153 RESID 22 (Q): N 122.555 122.555 119.026 3.529 RESID 22 (Q): HA 3.806 3.806 4.027 -0.221 RESID 22 (Q): C 176.997 176.997 175.933 1.064 RESID 22 (Q): CA 57.578 57.578 57.854 -0.276 RESID 22 (Q): CB 27.132 27.132 29.302 -2.171 RESID 22 (Q): H 7.614 7.614 7.416 0.198 RESID 23 (K): N 116.070 116.070 110.200 5.870 RESID 23 (K): HA 4.238 4.238 3.736 0.502 RESID 23 (K): C 175.419 175.419 174.857 0.562 RESID 23 (K): CA 52.943 52.943 55.581 -2.638 RESID 23 (K): CB 31.048 31.048 31.191 -0.143 RESID 23 (K): H 7.149 7.149 7.094 0.055 RESID 24 (G): N 105.373 105.373 107.136 -1.763 RESID 24 (G): C 173.680 173.680 175.013 -1.333 RESID 24 (G): CA 44.313 44.313 44.418 -0.105 RESID 24 (G): H 7.510 7.510 7.880 -0.370 RESID 25 (Y): N 119.630 119.630 119.605 0.025 RESID 25 (Y): HA 4.447 4.447 4.195 0.252 RESID 25 (Y): C 174.779 174.779 175.827 -1.048 RESID 25 (Y): CA 57.761 57.761 59.940 -2.179 RESID 25 (Y): CB 39.301 39.301 37.950 1.351 RESID 25 (Y): H 7.811 7.811 7.115 0.696 RESID 26 (S): N 115.692 115.692 110.351 5.341 RESID 26 (S): HA 4.184 4.184 4.633 -0.449 RESID 26 (S): C 173.860 173.860 173.569 0.291 RESID 26 (S): CA 56.083 56.083 58.289 -2.206 RESID 26 (S): CB 63.275 63.275 64.154 -0.879 RESID 26 (S): H 8.465 8.465 8.316 0.149 RESID 27 (W): N 126.635 126.635 118.220 8.415 RESID 27 (W): HA 4.211 4.211 4.450 -0.239 RESID 27 (W): C 176.278 176.278 176.370 -0.092 RESID 27 (W): CA 58.400 58.400 58.275 0.126 RESID 27 (W): CB 29.210 29.210 26.643 2.567 RESID 27 (W): H 8.784 8.784 8.427 0.357 RESID 28 (S): N 113.615 113.615 113.832 -0.217 RESID 28 (S): HA 4.238 4.238 4.391 -0.153 RESID 28 (S): C 177.719 177.719 176.046 1.673 RESID 28 (S): CA 58.640 58.640 60.447 -1.807 RESID 28 (S): CB 61.996 61.996 63.422 -1.425 RESID 28 (S): H 8.060 8.060 8.461 -0.401 RESID 29 (Q): N 119.782 119.782 120.288 -0.506 RESID 29 (Q): HA 4.147 4.147 4.460 -0.313 RESID 29 (Q): C 179.435 179.435 178.863 0.572 RESID 29 (Q): CA 56.379 56.379 59.092 -2.713 RESID 29 (Q): CB 27.235 27.235 28.840 -1.605 RESID 29 (Q): H 7.335 7.335 8.890 -1.555 RESID 30 (F): N 114.022 114.022 118.206 -4.184 RESID 30 (F): HA 4.633 4.633 4.362 0.271 RESID 30 (F): C 175.141 175.141 176.197 -1.056 RESID 30 (F): CA 56.163 56.163 59.617 -3.454 RESID 30 (F): CB 37.840 37.840 38.852 -1.012 RESID 30 (F): H 6.758 6.758 8.502 -1.744 RESID 31 (S): N 114.591 114.591 114.869 -0.278 RESID 31 (S): HA 4.238 4.238 4.150 0.088 RESID 31 (S): C 173.660 173.660 173.982 -0.322 RESID 31 (S): CA 57.841 57.841 60.917 -3.076 RESID 31 (S): CB 63.275 63.275 64.019 -0.744 RESID 31 (S): H 7.464 7.464 7.779 -0.315 RESID 32 (D): N 122.131 122.131 117.468 4.663 RESID 32 (D): HA 4.466 4.466 4.702 -0.236 RESID 32 (D): C 175.938 175.938 174.718 1.220 RESID 32 (D): CA 53.446 53.446 54.849 -1.403 RESID 32 (D): CB 39.701 39.701 41.115 -1.414 RESID 32 (D): H 8.223 8.223 7.876 0.347 RESID 33 (V): N 118.757 118.757 118.765 -0.008 RESID 33 (V): HA 3.860 3.860 4.282 -0.422 RESID 33 (V): C 176.001 176.001 175.642 0.359 RESID 33 (V): CA 61.574 61.574 62.008 -0.434 RESID 33 (V): CB 31.310 31.310 32.709 -1.399 RESID 33 (V): H 7.819 7.819 7.386 0.433 RESID 34 (E): N 123.761 123.761 123.088 0.673 RESID 34 (E): HA 3.919 3.919 4.238 -0.319 RESID 34 (E): C 176.340 176.340 175.679 0.661 RESID 34 (E): CA 55.523 55.523 57.034 -1.511 RESID 34 (E): CB 28.993 28.993 28.454 0.539 RESID 34 (E): H 8.310 8.310 8.677 -0.367 RESID 35 (E): N 121.432 121.432 119.770 1.662 RESID 35 (E): HA 4.224 4.224 4.400 -0.176 RESID 35 (E): C 175.838 175.838 175.835 0.003 RESID 35 (E): CA 56.163 56.163 56.410 -0.247 RESID 35 (E): CB 28.913 28.913 29.769 -0.856 RESID 35 (E): H 8.026 8.026 7.938 0.088 RESID 36 (N): N 119.135 119.135 120.026 -0.891 RESID 36 (N): HA 4.481 4.481 4.791 -0.310 RESID 36 (N): C 174.719 174.719 175.464 -0.745 RESID 36 (N): CA 52.704 52.704 53.226 -0.522 RESID 36 (N): CB 37.680 37.680 38.676 -0.996 RESID 36 (N): H 8.364 8.364 8.370 -0.006 RESID 37 (R): N 121.686 121.686 118.533 3.153 RESID 37 (R): HA 4.410 4.410 4.118 0.292 RESID 37 (R): C 176.158 176.158 175.829 0.329 RESID 37 (R): CA 55.261 55.261 56.989 -1.728 RESID 37 (R): CB 29.290 29.290 30.098 -0.808 RESID 37 (R): H 8.192 8.192 8.153 0.039 RESID 38 (T): N 115.736 115.736 113.368 2.368 RESID 38 (T): HA 4.206 4.206 4.324 -0.118 RESID 38 (T): C 174.120 174.120 173.869 0.251 RESID 38 (T): CA 61.254 61.254 62.100 -0.846 RESID 38 (T): CB 68.686 68.686 69.510 -0.824 RESID 38 (T): H 8.167 8.167 8.501 -0.334 RESID 39 (E): N 123.072 123.072 120.279 2.793 RESID 39 (E): HA 4.103 4.103 4.162 -0.059 RESID 39 (E): C 175.359 175.359 174.937 0.422 RESID 39 (E): CA 55.341 55.341 56.415 -1.074 RESID 39 (E): CB 29.050 29.050 30.067 -1.017 RESID 39 (E): H 8.292 8.292 8.033 0.259 RESID 40 (A): N 126.162 126.162 124.026 2.136 RESID 40 (A): HA 4.169 4.169 4.529 -0.360 RESID 40 (A): CA 49.587 49.587 51.473 -1.886 RESID 40 (A): CB 16.824 16.824 18.772 -1.948 RESID 40 (A): H 8.253 8.253 8.190 0.063 RESID 42 (E): N 121.009 121.009 117.847 3.162 RESID 42 (E): HA 4.049 4.049 4.472 -0.423 RESID 42 (E): C 176.857 176.857 176.055 0.802 RESID 42 (E): CA 56.322 56.322 55.555 0.767 RESID 42 (E): CB 29.233 29.233 31.543 -2.310 RESID 42 (E): H 8.447 8.447 8.305 0.142 RESID 43 (G): N 110.039 110.039 108.547 1.492 RESID 43 (G): C 174.180 174.180 174.343 -0.163 RESID 43 (G): CA 44.496 44.496 45.953 -1.457 RESID 43 (G): H 8.406 8.406 8.788 -0.382 RESID 44 (T): N 113.014 113.014 113.518 -0.504 RESID 44 (T): HA 4.130 4.130 4.437 -0.307 RESID 44 (T): C 174.599 174.599 174.046 0.553 RESID 44 (T): CA 61.174 61.174 63.848 -2.674 RESID 44 (T): CB 68.766 68.766 69.394 -0.628 RESID 44 (T): H 7.952 7.952 7.856 0.096 RESID 45 (E): N 122.904 122.904 119.164 3.740 RESID 45 (E): HA 4.157 4.157 4.266 -0.109 RESID 45 (E): C 177.119 177.119 175.843 1.276 RESID 45 (E): CA 56.140 56.140 57.648 -1.508 RESID 45 (E): CB 28.571 28.571 29.711 -1.140 RESID 45 (E): H 8.524 8.524 8.468 0.056 RESID 46 (S): N 115.236 115.236 115.573 -0.337 RESID 46 (S): HA 4.120 4.120 4.583 -0.463 RESID 46 (S): C 176.320 176.320 174.548 1.772 RESID 46 (S): CA 58.240 58.240 58.130 0.110 RESID 46 (S): CB 62.236 62.236 63.200 -0.964 RESID 46 (S): H 8.053 8.053 8.236 -0.183 RESID 47 (E): N 122.899 122.899 119.295 3.604 RESID 47 (E): C 177.319 177.319 176.453 0.866 RESID 47 (E): CA 56.882 56.882 56.019 0.863 RESID 47 (E): CB 27.155 27.155 29.398 -2.243 RESID 47 (E): H 8.455 8.455 8.417 0.038 RESID 48 (M): N 119.852 119.852 119.442 0.410 RESID 48 (M): HA 4.076 4.076 4.471 -0.395 RESID 48 (M): C 176.280 176.280 176.187 0.093 RESID 48 (M): CA 55.204 55.204 57.615 -2.411 RESID 48 (M): CB 28.993 28.993 33.196 -4.203 RESID 48 (M): H 8.112 8.112 7.802 0.310 RESID 49 (E): N 121.542 121.542 118.972 2.570 RESID 49 (E): HA 4.049 4.049 4.489 -0.440 RESID 49 (E): C 175.978 175.978 175.243 0.735 RESID 49 (E): CA 55.843 55.843 56.201 -0.358 RESID 49 (E): CB 28.970 28.970 29.913 -0.943 RESID 49 (E): H 8.318 8.318 8.489 -0.171 RESID 50 (T): N 117.711 117.711 112.058 5.653 RESID 50 (T): HA 4.400 4.400 4.773 -0.373 RESID 50 (T): CA 58.959 58.959 58.496 0.463 RESID 50 (T): CB 68.606 68.606 70.260 -1.654 RESID 50 (T): H 8.161 8.161 7.417 0.744 RESID 52 (S): N 115.578 115.578 120.791 -5.213 RESID 52 (S): HA 4.206 4.206 4.558 -0.352 RESID 52 (S): C 174.200 174.200 174.126 0.074 RESID 52 (S): CA 57.818 57.818 58.260 -0.442 RESID 52 (S): CB 62.613 62.613 64.277 -1.664 RESID 52 (S): H 8.273 8.273 8.828 -0.555 RESID 53 (A): N 125.481 125.481 123.318 2.163 RESID 53 (A): HA 4.130 4.130 4.870 -0.740 RESID 53 (A): C 177.676 177.676 176.548 1.128 RESID 53 (A): CA 51.665 51.665 52.619 -0.954 RESID 53 (A): CB 17.783 17.783 19.348 -1.565 RESID 53 (A): H 8.198 8.198 8.181 0.017 RESID 54 (I): N 118.559 118.559 113.762 4.797 RESID 54 (I): HA 4.002 4.002 4.201 -0.199 RESID 54 (I): C 175.861 175.861 176.481 -0.620 RESID 54 (I): CA 61.494 61.494 61.259 0.235 RESID 54 (I): CB 37.304 37.304 38.312 -1.008 RESID 54 (I): H 7.931 7.931 7.688 0.243 RESID 55 (N): N 121.305 121.305 119.770 1.535 RESID 55 (N): HA 4.603 4.603 4.578 0.025 RESID 55 (N): C 175.159 175.159 176.249 -1.090 RESID 55 (N): CA 52.646 52.646 54.621 -1.975 RESID 55 (N): CB 37.783 37.783 38.639 -0.856 RESID 55 (N): H 8.354 8.354 8.281 0.073 RESID 56 (G): N 108.575 108.575 105.100 3.475 RESID 56 (G): C 173.083 173.083 173.602 -0.519 RESID 56 (G): CA 44.393 44.393 44.565 -0.171 RESID 56 (G): H 8.135 8.135 7.775 0.360 RESID 57 (N): N 118.964 118.964 118.368 0.596 RESID 57 (N): HA 4.577 4.577 4.432 0.145 RESID 57 (N): CA 50.249 50.249 52.686 -2.437 RESID 57 (N): CB 36.824 36.824 38.045 -1.221 RESID 57 (N): H 8.023 8.023 8.364 -0.341 RESID 59 (S): N 114.705 114.705 112.473 2.232 RESID 59 (S): HA 4.130 4.130 4.171 -0.041 RESID 59 (S): C 174.182 174.182 174.485 -0.303 RESID 59 (S): CA 58.217 58.217 58.377 -0.160 RESID 59 (S): CB 62.133 62.133 61.720 0.413 RESID 59 (S): H 8.199 8.199 7.952 0.247 RESID 60 (W): N 121.696 121.696 120.891 0.805 RESID 60 (W): HA 4.174 4.174 4.281 -0.107 RESID 60 (W): C 177.557 177.557 177.967 -0.410 RESID 60 (W): CA 56.482 56.482 59.054 -2.572 RESID 60 (W): CB 28.274 28.274 29.097 -0.823 RESID 60 (W): H 7.732 7.732 7.911 -0.179 RESID 61 (H): N 126.461 126.461 116.648 9.813 RESID 61 (H): HA 4.094 4.094 4.743 -0.649 RESID 61 (H): C 177.557 177.557 175.558 1.999 RESID 61 (H): CA 56.379 56.379 56.664 -0.285 RESID 61 (H): CB 30.032 30.032 30.233 -0.201 RESID 61 (H): H 7.869 7.869 7.961 -0.092 RESID 62 (L): N 122.899 122.899 116.047 6.852 RESID 62 (L): HA 4.262 4.262 3.916 0.346 RESID 62 (L): C 176.717 176.717 175.627 1.090 RESID 62 (L): CA 53.982 53.982 55.382 -1.400 RESID 62 (L): CB 40.477 40.477 39.934 0.542 RESID 62 (L): H 7.804 7.804 8.134 -0.330 RESID 63 (A): N 123.773 123.773 119.042 4.731 RESID 63 (A): HA 4.049 4.049 4.378 -0.329 RESID 63 (A): C 179.954 179.954 174.874 5.080 RESID 63 (A): CA 51.448 51.448 51.608 -0.160 RESID 63 (A): CB 17.383 17.383 20.841 -3.458 RESID 63 (A): H 8.087 8.087 7.655 0.432 RESID 64 (D): N 118.510 118.510 117.569 0.941 RESID 64 (D): HA 4.080 4.080 4.740 -0.660 RESID 64 (D): C 175.601 175.601 175.585 0.016 RESID 64 (D): CA 53.366 53.366 54.235 -0.869 RESID 64 (D): CB 39.941 39.941 42.382 -2.441 RESID 64 (D): H 8.091 8.091 8.363 -0.272 RESID 65 (S): N 116.189 116.189 114.820 1.369 RESID 65 (S): HA 4.576 4.576 4.825 -0.249 RESID 65 (S): CA 55.443 55.443 56.939 -1.496 RESID 65 (S): CB 62.396 62.396 64.771 -2.375 RESID 65 (S): H 7.978 7.978 7.926 0.052 RESID 67 (A): N 123.399 123.399 130.318 -6.919 RESID 67 (A): HA 4.200 4.200 4.180 0.020 RESID 67 (A): C 177.579 177.579 177.594 -0.015 RESID 67 (A): CA 51.528 51.528 52.928 -1.400 RESID 67 (A): CB 17.566 17.566 19.481 -1.915 RESID 67 (A): H 8.173 8.173 8.617 -0.444 RESID 68 (V): N 118.835 118.835 113.623 5.212 RESID 68 (V): HA 3.798 3.798 3.738 0.060 RESID 68 (V): CA 61.037 61.037 63.171 -2.134 RESID 68 (V): CB 31.310 31.310 30.228 1.082 RESID 68 (V): H 7.927 7.927 7.935 -0.008 RESID 69 (N): N 121.197 121.197 119.813 1.384 RESID 69 (N): HA 4.026 4.026 4.796 -0.770 RESID 69 (N): C 175.399 175.399 174.668 0.731 RESID 69 (N): CA 52.726 52.726 53.295 -0.569 RESID 69 (N): CB 37.783 37.783 39.200 -1.417 RESID 69 (N): H 8.353 8.353 8.406 -0.053 RESID 70 (G): N 109.223 109.223 108.997 0.226 RESID 70 (G): C 177.057 177.057 172.756 4.301 RESID 70 (G): CA 44.553 44.553 45.373 -0.820 RESID 70 (G): H 8.248 8.248 7.802 0.446 RESID 71 (A): N 123.297 123.297 125.667 -2.370 RESID 71 (A): HA 4.187 4.187 4.699 -0.512 RESID 71 (A): C 175.459 175.459 176.130 -0.671 RESID 71 (A): CA 51.767 51.767 51.981 -0.214 RESID 71 (A): CB 17.543 17.543 20.259 -2.716 RESID 71 (A): H 8.065 8.065 8.119 -0.054 RESID 72 (T): N 112.143 112.143 117.079 -4.936 RESID 72 (T): HA 4.228 4.228 4.502 -0.274 RESID 72 (T): C 174.999 174.999 174.162 0.837 RESID 72 (T): CA 61.094 61.094 62.444 -1.350 RESID 72 (T): CB 68.766 68.766 69.484 -0.718 RESID 72 (T): H 8.024 8.024 8.318 -0.294 RESID 73 (G): N 110.365 110.365 113.276 -2.911 RESID 73 (G): C 177.297 177.297 173.514 3.783 RESID 73 (G): CA 44.473 44.473 44.712 -0.239 RESID 73 (G): H 8.235 8.235 8.394 -0.159 RESID 74 (H): N 117.513 117.513 119.508 -1.995 RESID 74 (H): HA 3.771 3.771 4.718 -0.947 RESID 74 (H): C 177.539 177.539 175.349 2.190 RESID 74 (H): CA 58.959 58.959 56.132 2.827 RESID 74 (H): CB 27.155 27.155 30.689 -3.534 RESID 74 (H): H 7.853 7.853 8.454 -0.601 RESID 75 (S): N 116.469 116.469 113.013 3.456 RESID 75 (S): HA 4.184 4.184 4.679 -0.495 RESID 75 (S): C 174.442 174.442 174.296 0.146 RESID 75 (S): CA 59.998 59.998 57.928 2.070 RESID 75 (S): CB 62.156 62.156 64.661 -2.505 RESID 75 (S): H 8.171 8.171 7.816 0.355 RESID 76 (S): N 117.508 117.508 117.350 0.158 RESID 76 (S): HA 4.400 4.400 4.238 0.162 RESID 76 (S): C 176.360 176.360 175.038 1.322 RESID 76 (S): CA 60.398 60.398 59.788 0.610 RESID 76 (S): CB 61.676 61.676 63.566 -1.890 RESID 76 (S): H 8.267 8.267 8.336 -0.069 RESID 77 (S): N 116.826 116.826 113.094 3.732 RESID 77 (S): HA 4.428 4.428 4.553 -0.125 RESID 77 (S): C 174.420 174.420 173.116 1.304 RESID 77 (S): CA 58.160 58.160 57.690 0.470 RESID 77 (S): CB 62.156 62.156 64.424 -2.268 RESID 77 (S): H 8.221 8.221 7.674 0.547 RESID 78 (L): N 123.344 123.344 121.632 1.712 RESID 78 (L): HA 4.187 4.187 4.648 -0.461 RESID 78 (L): C 176.960 176.960 174.981 1.979 RESID 78 (L): CA 54.484 54.484 54.521 -0.037 RESID 78 (L): CB 40.877 40.877 45.030 -4.153 RESID 78 (L): H 8.124 8.124 8.408 -0.284 RESID 79 (D): N 120.233 120.233 119.211 1.022 RESID 79 (D): HA 4.187 4.187 4.789 -0.602 RESID 79 (D): C 175.698 175.698 174.719 0.979 RESID 79 (D): CA 53.685 53.685 54.321 -0.636 RESID 79 (D): CB 40.260 40.260 41.552 -1.292 RESID 79 (D): H 8.085 8.085 8.402 -0.317 RESID 80 (A): N 124.162 124.162 125.683 -1.521 RESID 80 (A): HA 4.243 4.243 4.392 -0.149 RESID 80 (A): C 174.240 174.240 176.935 -2.695 RESID 80 (A): CA 51.745 51.745 52.232 -0.487 RESID 80 (A): CB 17.783 17.783 19.338 -1.555 RESID 80 (A): H 8.021 8.021 8.396 -0.375 RESID 81 (R): N 118.969 118.969 119.316 -0.347 RESID 81 (R): HA 3.784 3.784 4.369 -0.585 RESID 81 (R): C 175.961 175.961 175.740 0.221 RESID 81 (R): CA 60.398 60.398 55.856 4.542 RESID 81 (R): CB 31.390 31.390 30.784 0.606 RESID 81 (R): H 7.982 7.982 8.113 -0.131 RESID 82 (E): N 121.244 121.244 121.672 -0.428 RESID 82 (E): HA 4.133 4.133 4.189 -0.056 RESID 82 (E): C 175.858 175.858 175.017 0.841 RESID 82 (E): CA 55.843 55.843 56.478 -0.635 RESID 82 (E): CB 28.993 28.993 29.935 -0.942 RESID 82 (E): H 8.269 8.269 8.538 -0.269 RESID 83 (V): N 122.640 122.640 121.576 1.064 RESID 83 (V): HA 4.076 4.076 4.155 -0.079 RESID 83 (V): C 176.340 176.340 175.904 0.436 RESID 83 (V): CA 61.197 61.197 61.391 -0.194 RESID 83 (V): CB 29.392 29.392 32.773 -3.381 RESID 83 (V): H 8.659 8.659 8.073 0.586 RESID 84 (I): N 125.570 125.570 125.013 0.557 RESID 84 (I): HA 3.953 3.953 4.061 -0.108 RESID 84 (I): CA 57.738 57.738 60.902 -3.164 RESID 84 (I): CB 37.121 37.121 37.598 -0.477 RESID 84 (I): H 8.296 8.296 8.380 -0.084 RESID 86 (M): N 121.775 121.775 115.770 6.005 RESID 86 (M): HA 4.130 4.130 4.338 -0.208 RESID 86 (M): C 174.882 174.882 176.371 -1.489 RESID 86 (M): CA 55.580 55.580 56.180 -0.600 RESID 86 (M): CB 28.890 28.890 32.968 -4.078 RESID 86 (M): H 8.269 8.269 7.694 0.575 RESID 87 (A): N 124.741 124.741 117.414 7.327 RESID 87 (A): HA 4.160 4.160 4.486 -0.326 RESID 87 (A): CA 49.850 49.850 50.867 -1.018 RESID 87 (A): CB 17.566 17.566 20.330 -2.764 RESID 87 (A): H 8.091 8.091 7.553 0.538 RESID 88 (A): N 121.374 121.374 122.328 -0.954 RESID 88 (A): HA 4.150 4.150 4.292 -0.142 RESID 88 (A): C 180.916 180.916 178.857 2.059 RESID 88 (A): CA 52.407 52.407 51.543 0.864 RESID 88 (A): CB 17.463 17.463 19.450 -1.987 RESID 88 (A): H 7.953 7.953 7.575 0.378 RESID 89 (V): N 119.344 119.344 115.840 3.504 RESID 89 (V): HA 3.999 3.999 3.590 0.409 RESID 89 (V): C 176.857 176.857 177.361 -0.504 RESID 89 (V): CA 61.836 61.836 65.859 -4.023 RESID 89 (V): CB 31.071 31.071 31.250 -0.179 RESID 89 (V): H 8.157 8.157 8.325 -0.168 RESID 90 (K): N 121.264 121.264 118.913 2.351 RESID 90 (K): HA 4.147 4.147 4.119 0.028 RESID 90 (K): C 175.099 175.099 178.043 -2.944 RESID 90 (K): CA 56.083 56.083 58.678 -2.595 RESID 90 (K): CB 28.913 28.913 31.953 -3.040 RESID 90 (K): H 8.521 8.521 8.207 0.314 RESID 91 (Q): N 115.895 115.895 117.371 -1.476 RESID 91 (Q): HA 4.214 4.214 4.298 -0.084 RESID 91 (Q): C 173.740 173.740 177.929 -4.189 RESID 91 (Q): CA 57.921 57.921 57.076 0.845 RESID 91 (Q): CB 27.235 27.235 30.044 -2.808 RESID 91 (Q): H 7.979 7.979 8.122 -0.143 RESID 92 (A): N 119.501 119.501 124.783 -5.282 RESID 92 (A): HA 3.999 3.999 3.970 0.029 RESID 92 (A): C 179.537 179.537 179.235 0.302 RESID 92 (A): CA 54.245 54.245 55.418 -1.173 RESID 92 (A): CB 16.767 16.767 18.223 -1.456 RESID 92 (A): H 7.669 7.669 8.570 -0.901 RESID 93 (L): N 120.335 120.335 119.491 0.844 RESID 93 (L): HA 4.103 4.103 4.281 -0.178 RESID 93 (L): C 179.075 179.075 178.911 0.164 RESID 93 (L): CA 57.921 57.921 57.736 0.185 RESID 93 (L): CB 40.557 40.557 41.541 -0.984 RESID 93 (L): H 8.563 8.563 7.925 0.638 RESID 94 (R): N 118.445 118.445 119.809 -1.364 RESID 94 (R): HA 4.057 4.057 3.725 0.332 RESID 94 (R): C 178.396 178.396 178.180 0.216 RESID 94 (R): CA 59.736 59.736 59.224 0.512 RESID 94 (R): CB 28.091 28.091 29.250 -1.159 RESID 94 (R): H 8.052 8.052 7.807 0.245 RESID 95 (E): N 115.889 115.889 118.740 -2.851 RESID 95 (E): HA 3.968 3.968 4.130 -0.162 RESID 95 (E): C 179.794 179.794 178.591 1.203 RESID 95 (E): CA 58.217 58.217 59.389 -1.172 RESID 95 (E): CB 28.091 28.091 29.626 -1.535 RESID 95 (E): H 7.747 7.747 8.272 -0.525 RESID 96 (A): N 122.893 122.893 120.979 1.914 RESID 96 (A): HA 3.972 3.972 4.323 -0.351 RESID 96 (A): C 181.473 181.473 179.738 1.735 RESID 96 (A): CA 54.302 54.302 54.768 -0.466 RESID 96 (A): CB 17.703 17.703 18.687 -0.984 RESID 96 (A): H 8.838 8.838 8.074 0.764 RESID 97 (G): N 108.575 108.575 106.332 2.243 RESID 97 (G): C 174.999 174.999 175.876 -0.877 RESID 97 (G): CA 45.991 45.991 46.627 -0.636 RESID 97 (G): H 9.110 9.110 8.539 0.571 RESID 98 (D): N 122.205 122.205 122.349 -0.144 RESID 98 (D): HA 4.265 4.265 4.411 -0.146 RESID 98 (D): C 178.715 178.715 177.579 1.136 RESID 98 (D): CA 57.019 57.019 57.400 -0.381 RESID 98 (D): CB 38.479 38.479 40.838 -2.359 RESID 98 (D): H 8.110 8.110 8.332 -0.222 RESID 99 (E): N 120.012 120.012 119.378 0.634 RESID 99 (E): HA 4.169 4.169 4.060 0.109 RESID 99 (E): C 177.259 177.259 178.854 -1.595 RESID 99 (E): CA 55.044 55.044 59.358 -4.314 RESID 99 (E): CB 28.491 28.491 29.764 -1.273 RESID 99 (E): H 8.116 8.116 8.130 -0.014 RESID 100 (F): N 120.345 120.345 117.568 2.777 RESID 100 (F): HA 4.080 4.080 4.334 -0.254 RESID 100 (F): C 178.618 178.618 177.587 1.031 RESID 100 (F): CA 56.802 56.802 60.721 -3.918 RESID 100 (F): CB 32.908 32.908 39.220 -6.312 RESID 100 (F): H 8.511 8.511 7.771 0.740 RESID 101 (E): N 117.432 117.432 121.695 -4.263 RESID 101 (E): HA 3.838 3.838 4.173 -0.335 RESID 101 (E): C 177.339 177.339 178.453 -1.114 RESID 101 (E): CA 57.601 57.601 59.544 -1.943 RESID 101 (E): CB 28.593 28.593 30.362 -1.769 RESID 101 (E): H 7.999 7.999 7.919 0.080 RESID 102 (L): N 116.750 116.750 116.952 -0.202 RESID 102 (L): HA 4.013 4.013 4.424 -0.411 RESID 102 (L): CA 56.083 56.083 56.778 -0.695 RESID 102 (L): CB 39.781 39.781 41.816 -2.035 RESID 102 (L): H 7.370 7.370 8.118 -0.748 RESID 103 (R): N 115.832 115.832 121.376 -5.544 RESID 103 (R): HA 4.238 4.238 3.801 0.437 RESID 103 (R): C 176.937 176.937 177.392 -0.455 RESID 103 (R): CA 58.217 58.217 58.637 -0.420 RESID 103 (R): CB 31.150 31.150 29.272 1.878 RESID 103 (R): H 7.456 7.456 7.835 -0.379 RESID 104 (Y): N 119.040 119.040 113.699 5.341 RESID 104 (Y): C 174.962 174.962 174.981 -0.019 RESID 104 (Y): CA 55.204 55.204 57.513 -2.309 RESID 104 (Y): CB 35.466 35.466 38.666 -3.200 RESID 104 (Y): H 7.913 7.913 7.551 0.362 RESID 105 (R): N 119.463 119.463 117.597 1.866 RESID 105 (R): HA 3.760 3.760 4.061 -0.301 RESID 105 (R): C 175.778 175.778 176.538 -0.760 RESID 105 (R): CA 57.921 57.921 57.421 0.500 RESID 105 (R): CB 27.794 27.794 28.746 -0.952 RESID 105 (R): H 7.262 7.262 8.084 -0.822 RESID 106 (R): N 118.980 118.980 117.367 1.613 RESID 106 (R): HA 4.022 4.022 4.669 -0.647 RESID 106 (R): C 177.257 177.257 176.695 0.562 RESID 106 (R): CA 52.943 52.943 56.141 -3.197 RESID 106 (R): CB 27.554 27.554 31.194 -3.640 RESID 106 (R): H 8.446 8.446 8.260 0.186 RESID 107 (A): N 121.800 121.800 122.384 -0.584 RESID 107 (A): HA 3.986 3.986 3.981 0.005 RESID 107 (A): C 175.701 175.701 176.112 -0.411 RESID 107 (A): CA 54.644 54.644 53.389 1.255 RESID 107 (A): CB 17.063 17.063 17.596 -0.533 RESID 107 (A): H 7.809 7.809 8.289 -0.480 RESID 108 (F): N 121.709 121.709 115.350 6.359 RESID 108 (F): HA 4.076 4.076 4.749 -0.673 RESID 108 (F): C 174.982 174.982 173.721 1.261 RESID 108 (F): CA 57.042 57.042 57.956 -0.914 RESID 108 (F): CB 39.838 39.838 43.113 -3.275 RESID 108 (F): H 8.402 8.402 7.662 0.740 RESID 109 (S): N 114.597 114.597 114.366 0.231 RESID 109 (S): HA 4.280 4.280 4.779 -0.499 RESID 109 (S): C 175.421 175.421 173.857 1.564 RESID 109 (S): CA 55.044 55.044 57.390 -2.346 RESID 109 (S): H 7.816 7.816 8.481 -0.665 RESID 110 (D): N 119.945 119.945 122.653 -2.708 RESID 110 (D): HA 4.469 4.469 4.470 -0.001 RESID 110 (D): C 178.196 178.196 177.767 0.429 RESID 110 (D): CA 55.980 55.980 56.383 -0.403 RESID 110 (D): CB 37.840 37.840 40.678 -2.838 RESID 110 (D): H 8.390 8.390 8.650 -0.260 RESID 111 (L): N 120.751 120.751 119.279 1.472 RESID 111 (L): HA 3.914 3.914 3.837 0.077 RESID 111 (L): C 177.157 177.157 177.968 -0.811 RESID 111 (L): CA 57.099 57.099 57.362 -0.263 RESID 111 (L): CB 40.797 40.797 40.609 0.188 RESID 111 (L): H 7.757 7.757 8.193 -0.436 RESID 112 (T): N 109.408 109.408 114.416 -5.008 RESID 112 (T): HA 4.113 4.113 4.025 0.088 RESID 112 (T): C 177.157 177.157 175.893 1.264 RESID 112 (T): CA 64.690 64.690 66.357 -1.667 RESID 112 (T): CB 67.407 67.407 68.561 -1.153 RESID 112 (T): H 8.330 8.330 7.678 0.652 RESID 113 (S): N 115.882 115.882 116.100 -0.218 RESID 113 (S): HA 4.157 4.157 4.116 0.041 RESID 113 (S): C 175.319 175.319 176.047 -0.728 RESID 113 (S): CA 59.736 59.736 60.414 -0.678 RESID 113 (S): CB 62.213 62.213 62.846 -0.633 RESID 113 (S): H 7.634 7.634 7.769 -0.135 RESID 114 (Q): N 118.527 118.527 119.176 -0.649 RESID 114 (Q): HA 3.914 3.914 4.362 -0.448 RESID 114 (Q): C 175.978 175.978 176.112 -0.134 RESID 114 (Q): CA 56.459 56.459 57.333 -0.874 RESID 114 (Q): CB 28.011 28.011 30.010 -1.999 RESID 114 (Q): H 7.624 7.624 7.358 0.266 RESID 115 (L): N 118.246 118.246 118.279 -0.033 RESID 115 (L): HA 3.919 3.919 4.549 -0.630 RESID 115 (L): C 176.198 176.198 177.479 -1.281 RESID 115 (L): CA 54.804 54.804 53.520 1.284 RESID 115 (L): CB 42.555 42.555 41.802 0.753 RESID 115 (L): H 7.401 7.401 7.728 -0.327 RESID 116 (H): N 119.870 119.870 119.792 0.078 RESID 116 (H): HA 4.174 4.174 4.385 -0.211 RESID 116 (H): C 174.122 174.122 175.742 -1.620 RESID 116 (H): CA 56.379 56.379 57.279 -0.900 RESID 116 (H): CB 28.251 28.251 30.140 -1.889 RESID 116 (H): H 8.156 8.156 7.699 0.457 RESID 117 (I): N 122.249 122.249 118.921 3.328 RESID 117 (I): HA 4.013 4.013 3.890 0.123 RESID 117 (I): C 175.998 175.998 175.379 0.619 RESID 117 (I): CA 60.717 60.717 61.155 -0.438 RESID 117 (I): CB 37.224 37.224 36.415 0.809 RESID 117 (I): H 8.660 8.660 8.223 0.437 RESID 118 (T): N 115.162 115.162 117.171 -2.009 RESID 118 (T): HA 4.173 4.173 4.321 -0.148 RESID 118 (T): CA 57.921 57.921 60.474 -2.553 RESID 118 (T): CB 63.434 63.434 68.808 -5.374 RESID 118 (T): H 8.261 8.261 8.195 0.066 RESID 120 (G): N 109.554 109.554 112.491 -2.937 RESID 120 (G): C 179.814 179.814 174.292 5.522 RESID 120 (G): CA 44.393 44.393 46.485 -2.092 RESID 120 (G): H 8.425 8.425 8.368 0.057 RESID 121 (T): N 113.221 113.221 113.458 -0.237 RESID 121 (T): HA 4.173 4.173 4.460 -0.287 RESID 121 (T): C 178.096 178.096 175.428 2.668 RESID 121 (T): CA 58.777 58.777 61.806 -3.029 RESID 121 (T): CB 63.994 63.994 69.955 -5.961 RESID 121 (T): H 7.823 7.823 8.261 -0.438 RESID 122 (A): N 121.987 121.987 124.494 -2.507 RESID 122 (A): HA 4.026 4.026 4.003 0.023 RESID 122 (A): C 177.397 177.397 177.225 0.172 RESID 122 (A): CA 52.624 52.624 53.261 -0.637 RESID 122 (A): CB 18.525 18.525 17.445 1.080 RESID 122 (A): H 7.953 7.953 8.381 -0.428 RESID 123 (Y): N 120.998 120.998 119.530 1.468 RESID 123 (Y): HA 4.670 4.670 3.897 0.773 RESID 123 (Y): C 176.060 176.060 176.621 -0.561 RESID 123 (Y): CA 60.055 60.055 61.530 -1.475 RESID 123 (Y): CB 36.482 36.482 38.411 -1.929 RESID 123 (Y): H 8.743 8.743 8.495 0.248 RESID 124 (Q): N 115.100 115.100 117.553 -2.453 RESID 124 (Q): HA 3.838 3.838 3.910 -0.072 RESID 124 (Q): C 178.098 178.098 177.612 0.486 RESID 124 (Q): CA 58.640 58.640 58.844 -0.204 RESID 124 (Q): CB 26.516 26.516 27.584 -1.069 RESID 124 (Q): H 8.449 8.449 8.873 -0.424 RESID 125 (S): N 114.084 114.084 117.335 -3.251 RESID 125 (S): HA 4.106 4.106 4.211 -0.105 RESID 125 (S): C 179.557 179.557 175.969 3.588 RESID 125 (S): CA 61.357 61.357 61.113 0.244 RESID 125 (S): CB 61.357 61.357 63.146 -1.789 RESID 125 (S): H 7.258 7.258 7.968 -0.710 RESID 126 (F): N 113.299 113.299 123.058 -9.759 RESID 126 (F): HA 4.455 4.455 4.104 0.351 RESID 126 (F): C 174.879 174.879 176.867 -1.988 RESID 126 (F): CA 61.117 61.117 61.133 -0.016 RESID 126 (F): CB 37.703 37.703 39.491 -1.788 RESID 126 (F): H 6.608 6.608 8.640 -2.032 RESID 127 (E): N 119.452 119.452 118.673 0.779 RESID 127 (E): HA 3.704 3.704 3.547 0.157 RESID 127 (E): C 176.857 176.857 178.366 -1.509 RESID 127 (E): CA 58.058 58.058 58.855 -0.797 RESID 127 (E): CB 28.890 28.890 29.287 -0.397 RESID 127 (E): H 8.552 8.552 8.348 0.204 RESID 128 (Q): N 114.660 114.660 118.696 -4.036 RESID 128 (Q): HA 3.760 3.760 4.003 -0.243 RESID 128 (Q): C 178.356 178.356 178.608 -0.252 RESID 128 (Q): CA 58.080 58.080 58.717 -0.637 RESID 128 (Q): CB 26.995 26.995 28.617 -1.623 RESID 128 (Q): H 7.508 7.508 7.558 -0.050 RESID 129 (V): N 118.145 118.145 116.202 1.943 RESID 129 (V): HA 3.593 3.593 3.657 -0.064 RESID 129 (V): C 177.756 177.756 177.793 -0.037 RESID 129 (V): CA 65.090 65.090 65.884 -0.794 RESID 129 (V): CB 30.249 30.249 30.404 -0.154 RESID 129 (V): H 7.031 7.031 7.906 -0.875 RESID 130 (V): N 119.575 119.575 120.501 -0.926 RESID 130 (V): HA 3.742 3.742 3.403 0.339 RESID 130 (V): C 177.559 177.559 177.801 -0.242 RESID 130 (V): CA 59.096 59.096 65.194 -6.098 RESID 130 (V): CB 29.472 29.472 30.533 -1.061 RESID 130 (V): H 7.848 7.848 7.060 0.788 RESID 131 (N): N 117.238 117.238 118.901 -1.663 RESID 131 (N): HA 4.187 4.187 4.405 -0.218 RESID 131 (N): C 178.775 178.775 177.193 1.582 RESID 131 (N): CA 54.644 54.644 55.900 -1.256 RESID 131 (N): CB 36.265 36.265 38.150 -1.885 RESID 131 (N): H 8.375 8.375 8.225 0.150 RESID 132 (E): N 118.509 118.509 119.637 -1.128 RESID 132 (E): HA 3.806 3.806 4.164 -0.358 RESID 132 (E): C 179.097 179.097 178.629 0.468 RESID 132 (E): CA 57.978 57.978 58.960 -0.982 RESID 132 (E): CB 27.372 27.372 30.007 -2.635 RESID 132 (E): H 7.244 7.244 7.986 -0.742 RESID 133 (L): N 120.883 120.883 120.663 0.220 RESID 133 (L): HA 3.878 3.878 4.125 -0.246 RESID 133 (L): C 178.016 178.016 178.315 -0.299 RESID 133 (L): CA 56.802 56.802 57.413 -0.611 RESID 133 (L): CB 39.781 39.781 41.881 -2.100 RESID 133 (L): H 7.456 7.456 7.567 -0.111 RESID 134 (F): N 113.000 113.000 116.882 -3.882 RESID 134 (F): HA 4.292 4.292 4.523 -0.231 RESID 134 (F): C 176.258 176.258 175.790 0.468 RESID 134 (F): CA 56.539 56.539 57.434 -0.895 RESID 134 (F): CB 37.863 37.863 38.908 -1.045 RESID 134 (F): H 6.935 6.935 8.147 -1.212 RESID 135 (R): N 123.730 123.730 119.190 4.540 RESID 135 (R): HA 3.751 3.751 4.293 -0.542 RESID 135 (R): C 176.957 176.957 175.555 1.402 RESID 135 (R): CA 58.937 58.937 56.268 2.669 RESID 135 (R): CB 28.011 28.011 31.166 -3.155 RESID 135 (R): H 7.141 7.141 7.946 -0.805 RESID 136 (D): N 116.640 116.640 118.434 -1.794 RESID 136 (D): HA 4.651 4.651 4.700 -0.049 RESID 136 (D): C 175.339 175.339 176.042 -0.703 RESID 136 (D): CA 53.343 53.343 53.944 -0.601 RESID 136 (D): CB 39.598 39.598 43.272 -3.674 RESID 136 (D): H 8.632 8.632 7.942 0.690 RESID 137 (G): N 108.518 108.518 107.710 0.808 RESID 137 (G): C 172.324 172.324 173.047 -0.723 RESID 137 (G): CA 42.795 42.795 44.917 -2.123 RESID 137 (G): H 7.475 7.475 7.614 -0.139 RESID 138 (V): N 120.611 120.611 121.037 -0.426 RESID 138 (V): HA 4.243 4.243 4.530 -0.287 RESID 138 (V): C 174.160 174.160 174.604 -0.444 RESID 138 (V): CA 61.893 61.893 61.221 0.672 RESID 138 (V): CB 30.808 30.808 31.819 -1.011 RESID 138 (V): H 8.180 8.180 8.603 -0.423 RESID 139 (N): N 115.573 115.573 122.462 -6.889 RESID 139 (N): HA 3.878 3.878 4.723 -0.845 RESID 139 (N): C 174.959 174.959 175.834 -0.875 RESID 139 (N): CA 51.025 51.025 52.456 -1.431 RESID 139 (N): CB 38.639 38.639 39.533 -0.894 RESID 139 (N): H 6.261 6.261 8.026 -1.765 RESID 140 (W): N 118.270 118.270 121.114 -2.844 RESID 140 (W): HA 4.521 4.521 4.536 -0.015 RESID 140 (W): C 177.976 177.976 178.440 -0.464 RESID 140 (W): CA 60.135 60.135 59.563 0.572 RESID 140 (W): CB 29.609 29.609 28.792 0.817 RESID 140 (W): H 8.410 8.410 8.844 -0.434 RESID 141 (G): N 106.190 106.190 105.906 0.284 RESID 141 (G): C 177.297 177.297 175.998 1.299 RESID 141 (G): CA 46.471 46.471 46.067 0.404 RESID 141 (G): H 8.505 8.505 8.490 0.015 RESID 142 (R): N 121.325 121.325 122.327 -1.002 RESID 142 (R): HA 4.076 4.076 3.831 0.245 RESID 142 (R): C 177.457 177.457 177.217 0.240 RESID 142 (R): CA 57.498 57.498 57.697 -0.199 RESID 142 (R): CB 29.609 29.609 30.151 -0.541 RESID 142 (R): H 8.105 8.105 7.351 0.754 RESID 143 (I): N 120.921 120.921 119.981 0.940 RESID 143 (I): HA 3.834 3.834 3.356 0.478 RESID 143 (I): C 177.399 177.399 176.324 1.075 RESID 143 (I): CA 65.889 65.889 64.116 1.773 RESID 143 (I): CB 35.603 35.603 38.239 -2.636 RESID 143 (I): H 7.702 7.702 8.245 -0.543 RESID 144 (V): N 120.613 120.613 118.623 1.990 RESID 144 (V): HA 3.941 3.941 3.539 0.402 RESID 144 (V): C 177.557 177.557 176.534 1.023 RESID 144 (V): CA 67.088 67.088 65.268 1.820 RESID 144 (V): CB 30.089 30.089 31.534 -1.445 RESID 144 (V): H 8.220 8.220 7.162 1.058 RESID 145 (A): N 121.207 121.207 122.228 -1.021 RESID 145 (A): HA 3.834 3.834 3.644 0.190 RESID 145 (A): C 177.999 177.999 178.993 -0.994 RESID 145 (A): CA 54.062 54.062 54.514 -0.452 RESID 145 (A): CB 16.983 16.983 17.790 -0.807 RESID 145 (A): H 7.543 7.543 6.940 0.603 RESID 146 (F): N 119.256 119.256 116.237 3.019 RESID 146 (F): HA 4.643 4.643 4.221 0.422 RESID 146 (F): C 177.299 177.299 177.476 -0.177 RESID 146 (F): CA 59.918 59.918 59.083 0.835 RESID 146 (F): CB 37.863 37.863 37.340 0.523 RESID 146 (F): H 7.996 7.996 7.139 0.857 RESID 147 (F): N 119.810 119.810 116.350 3.460 RESID 147 (F): HA 3.816 3.816 3.931 -0.115 RESID 147 (F): C 177.399 177.399 177.339 0.060 RESID 147 (F): CA 59.119 59.119 59.281 -0.162 RESID 147 (F): CB 39.438 39.438 37.232 2.206 RESID 147 (F): H 7.832 7.832 6.924 0.908 RESID 148 (S): N 114.707 114.707 115.667 -0.960 RESID 148 (S): HA 4.057 4.057 4.072 -0.015 RESID 148 (S): C 177.357 177.357 176.709 0.648 RESID 148 (S): CA 63.115 63.115 61.276 1.839 RESID 148 (S): CB 61.893 61.893 62.691 -0.798 RESID 148 (S): H 8.416 8.416 7.351 1.065 RESID 149 (F): N 124.318 124.318 119.896 4.422 RESID 149 (F): HA 3.872 3.872 4.461 -0.589 RESID 149 (F): C 176.338 176.338 178.167 -1.829 RESID 149 (F): CA 59.336 59.336 59.546 -0.210 RESID 149 (F): CB 37.281 37.281 38.448 -1.167 RESID 149 (F): H 9.065 9.065 7.677 1.388 RESID 150 (G): N 105.894 105.894 107.372 -1.478 RESID 150 (G): C 176.398 176.398 176.139 0.259 RESID 150 (G): CA 47.030 47.030 46.977 0.053 RESID 150 (G): H 7.932 7.932 8.541 -0.609 RESID 151 (G): N 107.425 107.425 108.116 -0.691 RESID 151 (G): C 174.300 174.300 175.322 -1.022 RESID 151 (G): CA 46.950 46.950 45.636 1.314 RESID 151 (G): H 8.799 8.799 8.381 0.418 RESID 152 (A): N 124.398 124.398 123.985 0.413 RESID 152 (A): HA 3.945 3.945 4.478 -0.533 RESID 152 (A): C 177.636 177.636 178.960 -1.324 RESID 152 (A): CA 54.142 54.142 54.093 0.049 RESID 152 (A): CB 17.063 17.063 18.469 -1.406 RESID 152 (A): H 8.219 8.219 8.153 0.066 RESID 153 (L): N 118.881 118.881 120.153 -1.272 RESID 153 (L): HA 4.049 4.049 4.319 -0.270 RESID 153 (L): C 179.937 179.937 178.084 1.853 RESID 153 (L): CA 55.204 55.204 57.957 -2.753 RESID 153 (L): CB 40.660 40.660 41.829 -1.169 RESID 153 (L): H 8.148 8.148 8.304 -0.156 RESID 154 (C): N 118.887 118.887 115.976 2.911 RESID 154 (C): HA 4.106 4.106 4.131 -0.025 RESID 154 (C): CA 63.674 63.674 61.512 2.162 RESID 154 (C): CB 25.237 25.237 25.802 -0.565 RESID 154 (C): H 8.063 8.063 7.858 0.205 RESID 155 (V): N 118.739 118.739 120.698 -1.959 RESID 155 (V): HA 3.797 3.797 3.781 0.016 RESID 155 (V): C 177.137 177.137 178.083 -0.946 RESID 155 (V): CA 66.129 66.129 66.337 -0.208 RESID 155 (V): CB 30.728 30.728 31.124 -0.396 RESID 155 (V): H 8.020 8.020 8.070 -0.050 RESID 156 (E): N 118.953 118.953 120.845 -1.892 RESID 156 (E): HA 3.853 3.853 4.031 -0.178 RESID 156 (E): C 178.036 178.036 178.668 -0.632 RESID 156 (E): CA 58.138 58.138 59.583 -1.445 RESID 156 (E): CB 27.452 27.452 29.574 -2.122 RESID 156 (E): H 8.053 8.053 8.075 -0.022 RESID 157 (S): N 113.391 113.391 116.130 -2.739 RESID 157 (S): C 175.299 175.299 176.356 -1.057 RESID 157 (S): CA 62.373 62.373 62.499 -0.126 RESID 157 (S): CB 60.854 60.854 63.153 -2.299 RESID 157 (S): H 7.629 7.629 7.524 0.105 RESID 158 (V): N 120.560 120.560 121.114 -0.554 RESID 158 (V): HA 3.704 3.704 3.611 0.093 RESID 158 (V): C 179.255 179.255 176.997 2.258 RESID 158 (V): CA 65.729 65.729 65.831 -0.102 RESID 158 (V): CB 29.609 29.609 31.531 -1.922 RESID 158 (V): H 7.347 7.347 8.222 -0.875 RESID 159 (D): N 122.842 122.842 119.481 3.361 RESID 159 (D): HA 4.130 4.130 3.742 0.388 RESID 159 (D): C 177.696 177.696 177.532 0.164 RESID 159 (D): CA 56.619 56.619 55.901 0.717 RESID 159 (D): CB 39.918 39.918 39.767 0.151 RESID 159 (D): H 8.291 8.291 7.271 1.020 RESID 160 (K): N 115.755 115.755 117.693 -1.938 RESID 160 (K): HA 4.184 4.184 4.211 -0.027 RESID 160 (K): C 174.839 174.839 175.614 -0.775 RESID 160 (K): CA 55.101 55.101 56.272 -1.171 RESID 160 (K): CB 30.488 30.488 32.947 -2.459 RESID 160 (K): H 7.548 7.548 7.422 0.126 RESID 161 (E): N 113.992 113.992 116.758 -2.766 RESID 161 (E): HA 3.751 3.751 3.990 -0.239 RESID 161 (E): C 175.781 175.781 175.233 0.548 RESID 161 (E): CA 56.779 56.779 57.165 -0.386 RESID 161 (E): CB 25.054 25.054 28.174 -3.120 RESID 161 (E): H 7.846 7.846 7.599 0.247 RESID 162 (M): N 118.893 118.893 119.961 -1.068 RESID 162 (M): HA 3.941 3.941 4.687 -0.746 RESID 162 (M): C 176.597 176.597 176.537 0.060 RESID 162 (M): CA 52.646 52.646 54.304 -1.658 RESID 162 (M): CB 30.488 30.488 33.387 -2.899 RESID 162 (M): H 8.412 8.412 8.322 0.090 RESID 163 (Q): N 119.335 119.335 121.191 -1.856 RESID 163 (Q): HA 3.797 3.797 3.999 -0.202 RESID 163 (Q): C 177.397 177.397 176.177 1.220 RESID 163 (Q): CA 59.176 59.176 59.158 0.018 RESID 163 (Q): CB 26.093 26.093 27.808 -1.715 RESID 163 (Q): H 8.614 8.614 8.536 0.078 RESID 164 (V): N 116.963 116.963 118.731 -1.768 RESID 164 (V): HA 3.806 3.806 3.863 -0.057 RESID 164 (V): C 175.459 175.459 176.236 -0.777 RESID 164 (V): CA 62.852 62.852 63.936 -1.084 RESID 164 (V): CB 30.089 30.089 30.845 -0.756 RESID 164 (V): H 7.918 7.918 7.885 0.033 RESID 165 (L): N 117.136 117.136 118.316 -1.180 RESID 165 (L): HA 3.825 3.825 4.173 -0.348 RESID 165 (L): C 174.579 174.579 178.311 -3.732 RESID 165 (L): CA 55.683 55.683 57.371 -1.688 RESID 165 (L): CB 39.678 39.678 42.458 -2.780 RESID 165 (L): H 7.734 7.734 8.065 -0.331 RESID 166 (V): N 119.429 119.429 118.661 0.768 RESID 166 (V): HA 3.724 3.724 3.652 0.072 RESID 166 (V): C 176.817 176.817 178.005 -1.188 RESID 166 (V): CA 66.848 66.848 66.212 0.636 RESID 166 (V): CB 29.370 29.370 31.013 -1.643 RESID 166 (V): H 7.330 7.330 7.682 -0.352 RESID 167 (S): N 110.701 110.701 114.690 -3.989 RESID 167 (S): C 176.737 176.737 176.653 0.084 RESID 167 (S): CA 60.215 60.215 61.015 -0.800 RESID 167 (S): CB 61.654 61.654 62.867 -1.214 RESID 167 (S): H 8.124 8.124 7.857 0.267 RESID 168 (R): N 122.947 122.947 122.657 0.290 RESID 168 (R): HA 3.686 3.686 3.860 -0.174 RESID 168 (R): C 175.439 175.439 178.232 -2.793 RESID 168 (R): CA 57.898 57.898 58.626 -0.728 RESID 168 (R): CB 28.011 28.011 30.335 -2.325 RESID 168 (R): H 6.597 6.597 7.581 -0.984 RESID 169 (I): N 118.197 118.197 120.483 -2.286 RESID 169 (I): HA 4.057 4.057 3.555 0.502 RESID 169 (I): C 177.779 177.779 177.249 0.530 RESID 169 (I): CA 64.131 64.131 64.703 -0.572 RESID 169 (I): CB 36.961 36.961 38.147 -1.186 RESID 169 (I): H 7.931 7.931 8.599 -0.668 RESID 170 (A): N 119.181 119.181 120.649 -1.468 RESID 170 (A): HA 4.076 4.076 4.188 -0.112 RESID 170 (A): C 179.195 179.195 179.186 0.009 RESID 170 (A): CA 53.902 53.902 54.998 -1.096 RESID 170 (A): CB 16.824 16.824 18.181 -1.357 RESID 170 (A): H 7.644 7.644 7.687 -0.043 RESID 171 (A): N 120.392 120.392 122.431 -2.039 RESID 171 (A): HA 3.968 3.968 4.066 -0.098 RESID 171 (A): C 180.833 180.833 179.789 1.044 RESID 171 (A): CA 54.142 54.142 54.547 -0.406 RESID 171 (A): CB 16.504 16.504 18.022 -1.518 RESID 171 (A): H 7.251 7.251 7.572 -0.321 RESID 172 (W): N 121.353 121.353 118.383 2.970 RESID 172 (W): HA 4.466 4.466 4.460 0.006 RESID 172 (W): C 178.136 178.136 179.408 -1.272 RESID 172 (W): CA 57.019 57.019 59.196 -2.177 RESID 172 (W): CB 27.292 27.292 28.845 -1.553 RESID 172 (W): H 8.942 8.942 8.239 0.703 RESID 173 (M): N 117.231 117.231 118.906 -1.675 RESID 173 (M): HA 4.130 4.130 4.431 -0.301 RESID 173 (M): C 176.158 176.158 178.377 -2.219 RESID 173 (M): CA 60.238 60.238 59.429 0.809 RESID 173 (M): CB 28.833 28.833 32.778 -3.945 RESID 173 (M): H 8.850 8.850 7.875 0.975 RESID 174 (A): N 120.883 120.883 121.320 -0.437 RESID 174 (A): HA 4.057 4.057 4.076 -0.019 RESID 174 (A): C 178.875 178.875 179.660 -0.785 RESID 174 (A): CA 54.861 54.861 55.541 -0.680 RESID 174 (A): CB 16.687 16.687 18.320 -1.633 RESID 174 (A): H 8.179 8.179 8.559 -0.380 RESID 175 (T): N 116.606 116.606 113.658 2.948 RESID 175 (T): HA 4.057 4.057 4.021 0.036 RESID 175 (T): C 174.782 174.782 176.659 -1.877 RESID 175 (T): CA 66.209 66.209 66.647 -0.438 RESID 175 (T): CB 68.046 68.046 68.905 -0.859 RESID 175 (T): H 8.533 8.533 8.529 0.004 RESID 176 (Y): N 123.299 123.299 122.665 0.634 RESID 176 (Y): HA 4.130 4.130 4.339 -0.209 RESID 176 (Y): C 179.255 179.255 178.002 1.253 RESID 176 (Y): CA 62.373 62.373 62.014 0.359 RESID 176 (Y): CB 37.863 37.863 38.560 -0.697 RESID 176 (Y): H 8.839 8.839 7.775 1.064 RESID 177 (L): N 119.582 119.582 120.526 -0.944 RESID 177 (L): HA 3.723 3.723 3.780 -0.057 RESID 177 (L): C 177.979 177.979 178.276 -0.297 RESID 177 (L): CA 58.457 58.457 58.876 -0.419 RESID 177 (L): CB 41.276 41.276 42.366 -1.090 RESID 177 (L): H 8.762 8.762 8.772 -0.010 RESID 178 (N): N 117.329 117.329 114.658 2.671 RESID 178 (N): HA 4.224 4.224 4.553 -0.329 RESID 178 (N): C 176.021 176.021 176.975 -0.954 RESID 178 (N): CA 55.843 55.843 55.422 0.421 RESID 178 (N): CB 38.103 38.103 38.296 -0.193 RESID 178 (N): H 8.343 8.343 8.186 0.157 RESID 179 (D): N 115.272 115.272 118.757 -3.485 RESID 179 (D): HA 4.689 4.689 4.376 0.313 RESID 179 (D): C 177.557 177.557 177.323 0.234 RESID 179 (D): CA 55.900 55.900 56.844 -0.944 RESID 179 (D): CB 39.279 39.279 41.201 -1.922 RESID 179 (D): H 8.440 8.440 7.672 0.768 RESID 180 (H): N 111.652 111.652 114.694 -3.042 RESID 180 (H): HA 4.319 4.319 4.784 -0.465 RESID 180 (H): C 175.479 175.479 176.259 -0.780 RESID 180 (H): CA 55.421 55.421 56.644 -1.223 RESID 180 (H): CB 29.609 29.609 32.117 -2.508 RESID 180 (H): H 8.095 8.095 7.700 0.395 RESID 181 (L): N 116.951 116.951 122.468 -5.517 RESID 181 (L): HA 4.346 4.346 4.406 -0.060 RESID 181 (L): C 176.160 176.160 177.782 -1.622 RESID 181 (L): CA 55.021 55.021 56.921 -1.900 RESID 181 (L): CB 41.756 41.756 42.077 -0.321 RESID 181 (L): H 7.203 7.203 8.154 -0.951 RESID 182 (E): N 121.444 121.444 121.317 0.127 RESID 182 (E): HA 4.020 4.020 4.339 -0.319 RESID 182 (E): CA 61.014 61.014 61.880 -0.867 RESID 182 (E): CB 25.956 25.956 28.125 -2.169 RESID 182 (E): H 8.584 8.584 8.323 0.261 RESID 184 (W): N 117.788 117.788 119.982 -2.194 RESID 184 (W): C 179.217 179.217 177.572 1.645 RESID 184 (W): CA 65.672 65.672 59.855 5.817 RESID 184 (W): CB 29.073 29.073 29.859 -0.786 RESID 184 (W): H 7.065 7.065 7.620 -0.555 RESID 185 (I): N 121.986 121.986 117.202 4.784 RESID 185 (I): HA 3.909 3.909 3.583 0.326 RESID 185 (I): C 178.655 178.655 178.716 -0.061 RESID 185 (I): CA 65.272 65.272 64.715 0.557 RESID 185 (I): CB 35.945 35.945 38.078 -2.133 RESID 185 (I): H 8.397 8.397 8.297 0.100 RESID 186 (Q): N 116.438 116.438 120.784 -4.346 RESID 186 (Q): HA 3.834 3.834 2.970 0.864 RESID 186 (Q): C 179.035 179.035 177.729 1.306 RESID 186 (Q): CA 57.818 57.818 58.780 -0.962 RESID 186 (Q): CB 26.813 26.813 27.706 -0.893 RESID 186 (Q): H 8.363 8.363 7.695 0.668 RESID 187 (E): N 118.723 118.723 116.398 2.325 RESID 187 (E): HA 3.914 3.914 4.077 -0.163 RESID 187 (E): C 176.458 176.458 177.477 -1.019 RESID 187 (E): CA 57.019 57.019 57.400 -0.381 RESID 187 (E): CB 28.411 28.411 29.500 -1.089 RESID 187 (E): H 7.507 7.507 7.796 -0.289 RESID 188 (N): N 116.679 116.679 118.817 -2.138 RESID 188 (N): HA 4.292 4.292 4.453 -0.161 RESID 188 (N): C 173.620 173.620 175.149 -1.529 RESID 188 (N): CA 52.863 52.863 52.621 0.242 RESID 188 (N): CB 36.721 36.721 37.835 -1.114 RESID 188 (N): H 7.090 7.090 7.656 -0.566 RESID 189 (G): N 104.897 104.897 108.270 -3.373 RESID 189 (G): C 175.658 175.658 173.483 2.175 RESID 189 (G): CA 44.792 44.792 45.068 -0.276 RESID 189 (G): H 7.339 7.339 7.944 -0.606 RESID 190 (G): N 108.267 108.267 107.305 0.962 RESID 190 (G): C 173.021 173.021 175.030 -2.009 RESID 190 (G): CA 43.354 43.354 44.398 -1.044 RESID 190 (G): H 8.454 8.454 7.299 1.155 RESID 191 (W): N 118.009 118.009 124.113 -6.104 RESID 191 (W): HA 4.319 4.319 4.418 -0.099 RESID 191 (W): C 178.136 178.136 177.301 0.835 RESID 191 (W): CA 59.416 59.416 60.615 -1.199 RESID 191 (W): CB 28.650 28.650 29.332 -0.682 RESID 191 (W): H 8.684 8.684 8.782 -0.098 RESID 192 (D): N 117.348 117.348 115.732 1.616 RESID 192 (D): HA 4.243 4.243 4.515 -0.272 RESID 192 (D): C 179.058 179.058 178.365 0.693 RESID 192 (D): CA 56.859 56.859 57.176 -0.317 RESID 192 (D): CB 39.279 39.279 40.278 -0.999 RESID 192 (D): H 8.843 8.843 8.447 0.396 RESID 193 (T): N 116.159 116.159 116.293 -0.134 RESID 193 (T): HA 4.373 4.373 4.171 0.202 RESID 193 (T): C 174.979 174.979 175.602 -0.623 RESID 193 (T): CA 65.649 65.649 66.279 -0.630 RESID 193 (T): CB 67.327 67.327 69.194 -1.867 RESID 193 (T): H 7.442 7.442 7.765 -0.323 RESID 194 (F): N 121.832 121.832 121.063 0.769 RESID 194 (F): HA 4.280 4.280 4.305 -0.025 RESID 194 (F): C 176.418 176.418 176.433 -0.015 RESID 194 (F): CA 61.014 61.014 60.546 0.468 RESID 194 (F): CB 36.881 36.881 39.516 -2.635 RESID 194 (F): H 6.528 6.528 8.255 -1.727 RESID 195 (V): N 117.028 117.028 117.894 -0.866 RESID 195 (V): HA 3.724 3.724 3.561 0.163 RESID 195 (V): C 178.078 178.078 177.634 0.444 RESID 195 (V): CA 65.752 65.752 65.288 0.464 RESID 195 (V): CB 30.488 30.488 31.741 -1.253 RESID 195 (V): H 7.765 7.765 7.742 0.023 RESID 196 (E): N 120.188 120.188 118.084 2.104 RESID 196 (E): HA 3.968 3.968 4.123 -0.155 RESID 196 (E): C 177.976 177.976 176.973 1.003 RESID 196 (E): CA 58.320 58.320 57.920 0.400 RESID 196 (E): CB 28.673 28.673 30.174 -1.501 RESID 196 (E): H 7.489 7.489 8.170 -0.681 RESID 197 (L): N 117.167 117.167 116.279 0.888 RESID 197 (L): HA 3.833 3.833 3.937 -0.104 RESID 197 (L): C 178.376 178.376 177.216 1.160 RESID 197 (L): CA 55.900 55.900 55.692 0.208 RESID 197 (L): CB 42.395 42.395 38.690 3.705 RESID 197 (L): H 7.585 7.585 7.499 0.086 RESID 198 (Y): N 115.527 115.527 120.330 -4.803 RESID 198 (Y): HA 4.184 4.184 4.220 -0.036 RESID 198 (Y): C 176.577 176.577 175.824 0.753 RESID 198 (Y): CA 58.377 58.377 60.205 -1.828 RESID 198 (Y): CB 37.521 37.521 38.574 -1.053 RESID 198 (Y): H 8.076 8.076 8.543 -0.467 RESID 199 (G): N 108.390 108.390 103.365 5.025 RESID 199 (G): C 173.640 173.640 174.906 -1.266 RESID 199 (G): CA 44.553 44.553 44.510 0.043 RESID 199 (G): H 8.051 8.051 7.825 0.226 RESID 200 (N): N 118.395 118.395 120.234 -1.839 RESID 200 (N): HA 4.484 4.484 4.592 -0.108 RESID 200 (N): C 175.081 175.081 175.478 -0.397 RESID 200 (N): CA 52.784 52.784 55.922 -3.138 RESID 200 (N): CB 37.441 37.441 38.909 -1.468 RESID 200 (N): H 8.334 8.334 7.678 0.656 RESID 201 (N): N 118.832 118.832 116.048 2.784 RESID 201 (N): HA 4.540 4.540 4.938 -0.398 RESID 201 (N): C 175.239 175.239 175.322 -0.083 RESID 201 (N): CA 55.660 55.660 52.292 3.368 RESID 201 (N): CB 37.441 37.441 38.574 -1.133 RESID 201 (N): H 8.368 8.368 7.890 0.478 RESID 202 (A): N 123.342 123.342 122.852 0.490 RESID 202 (A): HA 4.243 4.243 4.189 0.054 RESID 202 (A): C 178.056 178.056 177.463 0.593 RESID 202 (A): CA 52.384 52.384 54.287 -1.903 RESID 202 (A): CB 17.543 17.543 19.465 -1.922 RESID 202 (A): H 8.096 8.096 7.358 0.738 RESID 203 (A): N 121.662 121.662 118.014 3.648 RESID 203 (A): HA 4.076 4.076 4.363 -0.287 RESID 203 (A): C 178.056 178.056 175.813 2.243 RESID 203 (A): CA 52.224 52.224 52.297 -0.073 RESID 203 (A): CB 17.303 17.303 18.744 -1.440 RESID 203 (A): H 8.056 8.056 8.143 -0.087 RESID 204 (A): N 122.194 122.194 122.575 -0.381 RESID 204 (A): HA 3.968 3.968 3.917 0.051 RESID 204 (A): C 178.516 178.516 176.600 1.916 RESID 204 (A): CA 52.384 52.384 52.816 -0.432 RESID 204 (A): CB 17.303 17.303 17.593 -0.290 RESID 204 (A): H 7.958 7.958 8.684 -0.726 RESID 205 (E): N 118.602 118.602 115.371 3.231 RESID 205 (E): HA 3.995 3.995 3.991 0.004 RESID 205 (E): C 177.137 177.137 176.161 0.976 RESID 205 (E): CA 56.699 56.699 57.224 -0.525 RESID 205 (E): CB 28.411 28.411 28.659 -0.248 RESID 205 (E): H 8.206 8.206 8.625 -0.419 RESID 206 (S): N 115.357 115.357 114.885 0.472 RESID 206 (S): HA 4.184 4.184 4.088 0.096 RESID 206 (S): C 174.719 174.719 174.828 -0.109 RESID 206 (S): CA 58.377 58.377 60.721 -2.344 RESID 206 (S): CB 62.373 62.373 63.439 -1.066 RESID 206 (S): H 8.052 8.052 8.081 -0.028 RESID 207 (R): N 121.838 121.838 121.087 0.751 RESID 207 (R): HA 4.157 4.157 4.215 -0.058 RESID 207 (R): C 175.978 175.978 176.247 -0.269 RESID 207 (R): CA 55.740 55.740 57.190 -1.450 RESID 207 (R): CB 28.571 28.571 30.738 -2.167 RESID 207 (R): H 8.007 8.007 7.927 0.080 RESID 208 (K): N 121.204 121.204 119.970 1.234 RESID 208 (K): HA 4.211 4.211 4.337 -0.126 RESID 208 (K): C 177.157 177.157 176.870 0.287 RESID 208 (K): CA 56.220 56.220 56.455 -0.235 RESID 208 (K): CB 31.128 31.128 33.625 -2.497 RESID 208 (K): H 8.178 8.178 8.221 -0.043 RESID 209 (G): N 109.526 109.526 108.013 1.513 RESID 209 (G): C 173.900 173.900 174.782 -0.882 RESID 209 (G): CA 44.553 44.553 45.740 -1.187 RESID 209 (G): H 8.347 8.347 8.555 -0.208 RESID 210 (Q): N 119.207 119.207 119.496 -0.289 RESID 210 (Q): HA 4.157 4.157 4.364 -0.207 RESID 210 (Q): C 176.877 176.877 174.479 2.398 RESID 210 (Q): CA 55.101 55.101 56.412 -1.311 RESID 210 (Q): CB 28.011 28.011 29.285 -1.274 RESID 210 (Q): H 8.060 8.060 8.413 -0.353 RESID 211 (E): N 121.114 121.114 118.101 3.013 RESID 211 (E): HA 4.187 4.187 4.428 -0.241 RESID 211 (E): C 175.741 175.741 176.271 -0.530 RESID 211 (E): CA 56.300 56.300 56.296 0.004 RESID 211 (E): CB 28.913 28.913 29.703 -0.790 RESID 211 (E): H 8.519 8.519 8.606 -0.087 N HA C CA CB H RESID 4 (M): 0.449 -0.300 2.207 -0.960 -4.457 1.373 RESID 5 (S): 6.112 -0.729 -0.117 0.013 -2.089 0.454 RESID 6 (Q): 3.277 -0.260 -0.033 -1.059 -0.089 0.222 RESID 7 (S): -0.749 0.298 -0.509 -4.661 -0.955 -0.006 RESID 8 (N): 0.335 -0.000 -0.257 -1.333 -0.629 -0.494 RESID 9 (R): -2.010 -0.237 -1.249 -0.311 1.552 -0.671 RESID 10 (E): -2.954 -0.314 0.472 -0.515 -0.424 0.007 RESID 11 (L): 0.149 0.186 -1.121 -0.847 -1.808 -0.662 RESID 12 (V): 1.668 -0.340 -0.978 1.833 0.346 0.077 RESID 13 (V): -5.420 0.167 0.746 -1.479 -3.022 0.159 RESID 14 (D): -0.458 -0.546 -0.757 0.375 1.299 -0.694 RESID 15 (F): -0.213 -0.085 0.263 0.826 -0.730 0.534 RESID 16 (L): -4.616 -0.296 -3.203 -0.649 -1.665 0.592 RESID 17 (S): -1.123 -0.296 0.030 0.191 -2.275 0.163 RESID 18 (Y): 2.398 0.040 0.687 -2.552 -2.006 -0.724 RESID 19 (K): 0.489 -0.032 0.931 -3.026 -3.768 0.585 RESID 20 (L): -1.531 -0.036 0.769 0.313 -2.394 -0.082 RESID 21 (S): 3.032 -0.049 1.752 -0.329 -1.098 -0.153 RESID 22 (Q): 3.529 -0.221 1.064 -0.276 -2.171 0.198 RESID 23 (K): 5.870 0.502 0.562 -2.638 -0.143 0.055 RESID 24 (G): -1.763 ----- -1.333 -0.105 ----- -0.370 RESID 25 (Y): 0.025 0.252 -1.048 -2.179 1.351 0.696 RESID 26 (S): 5.341 -0.449 0.291 -2.206 -0.879 0.149 RESID 27 (W): 8.415 -0.239 -0.092 0.126 2.567 0.357 RESID 28 (S): -0.217 -0.153 1.673 -1.807 -1.425 -0.401 RESID 29 (Q): -0.506 -0.313 0.572 -2.713 -1.605 -1.555 RESID 30 (F): -4.184 0.271 -1.056 -3.454 -1.012 -1.744 RESID 31 (S): -0.278 0.088 -0.322 -3.076 -0.744 -0.315 RESID 32 (D): 4.663 -0.236 1.220 -1.403 -1.414 0.347 RESID 33 (V): -0.008 -0.422 0.359 -0.434 -1.399 0.433 RESID 34 (E): 0.673 -0.319 0.661 -1.511 0.539 -0.367 RESID 35 (E): 1.662 -0.176 0.003 -0.247 -0.856 0.088 RESID 36 (N): -0.891 -0.310 -0.745 -0.522 -0.996 -0.006 RESID 37 (R): 3.153 0.292 0.329 -1.728 -0.808 0.039 RESID 38 (T): 2.368 -0.118 0.251 -0.846 -0.824 -0.334 RESID 39 (E): 2.793 -0.059 0.422 -1.074 -1.017 0.259 RESID 40 (A): 2.136 -0.360 ----- -1.886 -1.948 0.063 RESID 42 (E): 3.162 -0.423 0.802 0.767 -2.310 0.142 RESID 43 (G): 1.492 ----- -0.163 -1.457 ----- -0.382 RESID 44 (T): -0.504 -0.307 0.553 -2.674 -0.628 0.096 RESID 45 (E): 3.740 -0.109 1.276 -1.508 -1.140 0.056 RESID 46 (S): -0.337 -0.463 1.772 0.110 -0.964 -0.183 RESID 47 (E): 3.604 ----- 0.866 0.863 -2.243 0.038 RESID 48 (M): 0.410 -0.395 0.093 -2.411 -4.203 0.310 RESID 49 (E): 2.570 -0.440 0.735 -0.358 -0.943 -0.171 RESID 50 (T): 5.653 -0.373 ----- 0.463 -1.654 0.744 RESID 52 (S): -5.213 -0.352 0.074 -0.442 -1.664 -0.555 RESID 53 (A): 2.163 -0.740 1.128 -0.954 -1.565 0.017 RESID 54 (I): 4.797 -0.199 -0.620 0.235 -1.008 0.243 RESID 55 (N): 1.535 0.025 -1.090 -1.975 -0.856 0.073 RESID 56 (G): 3.475 ----- -0.519 -0.171 ----- 0.360 RESID 57 (N): 0.596 0.145 ----- -2.437 -1.221 -0.341 RESID 59 (S): 2.232 -0.041 -0.303 -0.160 0.413 0.247 RESID 60 (W): 0.805 -0.107 -0.410 -2.572 -0.823 -0.179 RESID 61 (H): 9.813 -0.649 1.999 -0.285 -0.201 -0.092 RESID 62 (L): 6.852 0.346 1.090 -1.400 0.542 -0.330 RESID 63 (A): 4.731 -0.329 5.080 -0.160 -3.458 0.432 RESID 64 (D): 0.941 -0.660 0.016 -0.869 -2.441 -0.272 RESID 65 (S): 1.369 -0.249 ----- -1.496 -2.375 0.052 RESID 67 (A): -6.919 0.020 -0.015 -1.400 -1.915 -0.444 RESID 68 (V): 5.212 0.060 ----- -2.134 1.082 -0.008 RESID 69 (N): 1.384 -0.770 0.731 -0.569 -1.417 -0.053 RESID 70 (G): 0.226 ----- 4.301 -0.820 ----- 0.446 RESID 71 (A): -2.370 -0.512 -0.671 -0.214 -2.716 -0.054 RESID 72 (T): -4.936 -0.274 0.837 -1.350 -0.718 -0.294 RESID 73 (G): -2.911 ----- 3.783 -0.239 ----- -0.159 RESID 74 (H): -1.995 -0.947 2.190 2.827 -3.534 -0.601 RESID 75 (S): 3.456 -0.495 0.146 2.070 -2.505 0.355 RESID 76 (S): 0.158 0.162 1.322 0.610 -1.890 -0.069 RESID 77 (S): 3.732 -0.125 1.304 0.470 -2.268 0.547 RESID 78 (L): 1.712 -0.461 1.979 -0.037 -4.153 -0.284 RESID 79 (D): 1.022 -0.602 0.979 -0.636 -1.292 -0.317 RESID 80 (A): -1.521 -0.149 -2.695 -0.487 -1.555 -0.375 RESID 81 (R): -0.347 -0.585 0.221 4.542 0.606 -0.131 RESID 82 (E): -0.428 -0.056 0.841 -0.635 -0.942 -0.269 RESID 83 (V): 1.064 -0.079 0.436 -0.194 -3.381 0.586 RESID 84 (I): 0.557 -0.108 ----- -3.164 -0.477 -0.084 RESID 86 (M): 6.005 -0.208 -1.489 -0.600 -4.078 0.575 RESID 87 (A): 7.327 -0.326 ----- -1.018 -2.764 0.538 RESID 88 (A): -0.954 -0.142 2.059 0.864 -1.987 0.378 RESID 89 (V): 3.504 0.409 -0.504 -4.023 -0.179 -0.168 RESID 90 (K): 2.351 0.028 -2.944 -2.595 -3.040 0.314 RESID 91 (Q): -1.476 -0.084 -4.189 0.845 -2.808 -0.143 RESID 92 (A): -5.282 0.029 0.302 -1.173 -1.456 -0.901 RESID 93 (L): 0.844 -0.178 0.164 0.185 -0.984 0.638 RESID 94 (R): -1.364 0.332 0.216 0.512 -1.159 0.245 RESID 95 (E): -2.851 -0.162 1.203 -1.172 -1.535 -0.525 RESID 96 (A): 1.914 -0.351 1.735 -0.466 -0.984 0.764 RESID 97 (G): 2.243 ----- -0.877 -0.636 ----- 0.571 RESID 98 (D): -0.144 -0.146 1.136 -0.381 -2.359 -0.222 RESID 99 (E): 0.634 0.109 -1.595 -4.314 -1.273 -0.014 RESID 100 (F): 2.777 -0.254 1.031 -3.918 -6.312 0.740 RESID 101 (E): -4.263 -0.335 -1.114 -1.943 -1.769 0.080 RESID 102 (L): -0.202 -0.411 ----- -0.695 -2.035 -0.748 RESID 103 (R): -5.544 0.437 -0.455 -0.420 1.878 -0.379 RESID 104 (Y): 5.341 ----- -0.019 -2.309 -3.200 0.362 RESID 105 (R): 1.866 -0.301 -0.760 0.500 -0.952 -0.822 RESID 106 (R): 1.613 -0.647 0.562 -3.197 -3.640 0.186 RESID 107 (A): -0.584 0.005 -0.411 1.255 -0.533 -0.480 RESID 108 (F): 6.359 -0.673 1.261 -0.914 -3.275 0.740 RESID 109 (S): 0.231 -0.499 1.564 -2.346 ----- -0.665 RESID 110 (D): -2.708 -0.001 0.429 -0.403 -2.838 -0.260 RESID 111 (L): 1.472 0.077 -0.811 -0.263 0.188 -0.436 RESID 112 (T): -5.008 0.088 1.264 -1.667 -1.153 0.652 RESID 113 (S): -0.218 0.041 -0.728 -0.678 -0.633 -0.135 RESID 114 (Q): -0.649 -0.448 -0.134 -0.874 -1.999 0.266 RESID 115 (L): -0.033 -0.630 -1.281 1.284 0.753 -0.327 RESID 116 (H): 0.078 -0.211 -1.620 -0.900 -1.889 0.457 RESID 117 (I): 3.328 0.123 0.619 -0.438 0.809 0.437 RESID 118 (T): -2.009 -0.148 ----- -2.553 -5.374 0.066 RESID 120 (G): -2.937 ----- 5.522 -2.092 ----- 0.057 RESID 121 (T): -0.237 -0.287 2.668 -3.029 -5.961 -0.438 RESID 122 (A): -2.507 0.023 0.172 -0.637 1.080 -0.428 RESID 123 (Y): 1.468 0.773 -0.561 -1.475 -1.929 0.248 RESID 124 (Q): -2.453 -0.072 0.486 -0.204 -1.069 -0.424 RESID 125 (S): -3.251 -0.105 3.588 0.244 -1.789 -0.710 RESID 126 (F): -9.759 0.351 -1.988 -0.016 -1.788 -2.032 RESID 127 (E): 0.779 0.157 -1.509 -0.797 -0.397 0.204 RESID 128 (Q): -4.036 -0.243 -0.252 -0.637 -1.623 -0.050 RESID 129 (V): 1.943 -0.064 -0.037 -0.794 -0.154 -0.875 RESID 130 (V): -0.926 0.339 -0.242 -6.098 -1.061 0.788 RESID 131 (N): -1.663 -0.218 1.582 -1.256 -1.885 0.150 RESID 132 (E): -1.128 -0.358 0.468 -0.982 -2.635 -0.742 RESID 133 (L): 0.220 -0.246 -0.299 -0.611 -2.100 -0.111 RESID 134 (F): -3.882 -0.231 0.468 -0.895 -1.045 -1.212 RESID 135 (R): 4.540 -0.542 1.402 2.669 -3.155 -0.805 RESID 136 (D): -1.794 -0.049 -0.703 -0.601 -3.674 0.690 RESID 137 (G): 0.808 ----- -0.723 -2.123 ----- -0.139 RESID 138 (V): -0.426 -0.287 -0.444 0.672 -1.011 -0.423 RESID 139 (N): -6.889 -0.845 -0.875 -1.431 -0.894 -1.765 RESID 140 (W): -2.844 -0.015 -0.464 0.572 0.817 -0.434 RESID 141 (G): 0.284 ----- 1.299 0.404 ----- 0.015 RESID 142 (R): -1.002 0.245 0.240 -0.199 -0.541 0.754 RESID 143 (I): 0.940 0.478 1.075 1.773 -2.636 -0.543 RESID 144 (V): 1.990 0.402 1.023 1.820 -1.445 1.058 RESID 145 (A): -1.021 0.190 -0.994 -0.452 -0.807 0.603 RESID 146 (F): 3.019 0.422 -0.177 0.835 0.523 0.857 RESID 147 (F): 3.460 -0.115 0.060 -0.162 2.206 0.908 RESID 148 (S): -0.960 -0.015 0.648 1.839 -0.798 1.065 RESID 149 (F): 4.422 -0.589 -1.829 -0.210 -1.167 1.388 RESID 150 (G): -1.478 ----- 0.259 0.053 ----- -0.609 RESID 151 (G): -0.691 ----- -1.022 1.314 ----- 0.418 RESID 152 (A): 0.413 -0.533 -1.324 0.049 -1.406 0.066 RESID 153 (L): -1.272 -0.270 1.853 -2.753 -1.169 -0.156 RESID 154 (C): 2.911 -0.025 ----- 2.162 -0.565 0.205 RESID 155 (V): -1.959 0.016 -0.946 -0.208 -0.396 -0.050 RESID 156 (E): -1.892 -0.178 -0.632 -1.445 -2.122 -0.022 RESID 157 (S): -2.739 ----- -1.057 -0.126 -2.299 0.105 RESID 158 (V): -0.554 0.093 2.258 -0.102 -1.922 -0.875 RESID 159 (D): 3.361 0.388 0.164 0.717 0.151 1.020 RESID 160 (K): -1.938 -0.027 -0.775 -1.171 -2.459 0.126 RESID 161 (E): -2.766 -0.239 0.548 -0.386 -3.120 0.247 RESID 162 (M): -1.068 -0.746 0.060 -1.658 -2.899 0.090 RESID 163 (Q): -1.856 -0.202 1.220 0.018 -1.715 0.078 RESID 164 (V): -1.768 -0.057 -0.777 -1.084 -0.756 0.033 RESID 165 (L): -1.180 -0.348 -3.732 -1.688 -2.780 -0.331 RESID 166 (V): 0.768 0.072 -1.188 0.636 -1.643 -0.352 RESID 167 (S): -3.989 ----- 0.084 -0.800 -1.214 0.267 RESID 168 (R): 0.290 -0.174 -2.793 -0.728 -2.325 -0.984 RESID 169 (I): -2.286 0.502 0.530 -0.572 -1.186 -0.668 RESID 170 (A): -1.468 -0.112 0.009 -1.096 -1.357 -0.043 RESID 171 (A): -2.039 -0.098 1.044 -0.406 -1.518 -0.321 RESID 172 (W): 2.970 0.006 -1.272 -2.177 -1.553 0.703 RESID 173 (M): -1.675 -0.301 -2.219 0.809 -3.945 0.975 RESID 174 (A): -0.437 -0.019 -0.785 -0.680 -1.633 -0.380 RESID 175 (T): 2.948 0.036 -1.877 -0.438 -0.859 0.004 RESID 176 (Y): 0.634 -0.209 1.253 0.359 -0.697 1.064 RESID 177 (L): -0.944 -0.057 -0.297 -0.419 -1.090 -0.010 RESID 178 (N): 2.671 -0.329 -0.954 0.421 -0.193 0.157 RESID 179 (D): -3.485 0.313 0.234 -0.944 -1.922 0.768 RESID 180 (H): -3.042 -0.465 -0.780 -1.223 -2.508 0.395 RESID 181 (L): -5.517 -0.060 -1.622 -1.900 -0.321 -0.951 RESID 182 (E): 0.127 -0.319 ----- -0.867 -2.169 0.261 RESID 184 (W): -2.194 ----- 1.645 5.817 -0.786 -0.555 RESID 185 (I): 4.784 0.326 -0.061 0.557 -2.133 0.100 RESID 186 (Q): -4.346 0.864 1.306 -0.962 -0.893 0.668 RESID 187 (E): 2.325 -0.163 -1.019 -0.381 -1.089 -0.289 RESID 188 (N): -2.138 -0.161 -1.529 0.242 -1.114 -0.566 RESID 189 (G): -3.373 ----- 2.175 -0.276 ----- -0.606 RESID 190 (G): 0.962 ----- -2.009 -1.044 ----- 1.155 RESID 191 (W): -6.104 -0.099 0.835 -1.199 -0.682 -0.098 RESID 192 (D): 1.616 -0.272 0.693 -0.317 -0.999 0.396 RESID 193 (T): -0.134 0.202 -0.623 -0.630 -1.867 -0.323 RESID 194 (F): 0.769 -0.025 -0.015 0.468 -2.635 -1.727 RESID 195 (V): -0.866 0.163 0.444 0.464 -1.253 0.023 RESID 196 (E): 2.104 -0.155 1.003 0.400 -1.501 -0.681 RESID 197 (L): 0.888 -0.104 1.160 0.208 3.705 0.086 RESID 198 (Y): -4.803 -0.036 0.753 -1.828 -1.053 -0.467 RESID 199 (G): 5.025 ----- -1.266 0.043 ----- 0.226 RESID 200 (N): -1.839 -0.108 -0.397 -3.138 -1.468 0.656 RESID 201 (N): 2.784 -0.398 -0.083 3.368 -1.133 0.478 RESID 202 (A): 0.490 0.054 0.593 -1.903 -1.922 0.738 RESID 203 (A): 3.648 -0.287 2.243 -0.073 -1.440 -0.087 RESID 204 (A): -0.381 0.051 1.916 -0.432 -0.290 -0.726 RESID 205 (E): 3.231 0.004 0.976 -0.525 -0.248 -0.419 RESID 206 (S): 0.472 0.096 -0.109 -2.344 -1.066 -0.028 RESID 207 (R): 0.751 -0.058 -0.269 -1.450 -2.167 0.080 RESID 208 (K): 1.234 -0.126 0.287 -0.235 -2.497 -0.043 RESID 209 (G): 1.513 ----- -0.882 -1.187 ----- -0.208 RESID 210 (Q): -0.289 -0.207 2.398 -1.311 -1.274 -0.353 RESID 211 (E): 3.013 -0.241 -0.530 0.004 -0.790 -0.087 DATA CS_STAT_INFO N RMS: 3.036 ppm Count: 202 Average Difference: -0.281 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 211 Average Difference: 0.124 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.383 ppm Count: 190 Average Difference: -0.157 +/- 1.377 ppm DATA CS_STAT_INFO CA RMS: 1.601 ppm Count: 202 Average Difference: 0.663 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 2.072 ppm Count: 186 Average Difference: 1.355 +/- 1.572 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 202 Average Difference: 0.027 +/- 0.562 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 120.441 -3.152 RESID 2 (H): CA 56.562 56.562 56.054 0.508 RESID 2 (H): CB 38.023 38.023 30.438 7.585 RESID 2 (H): H 7.364 7.364 8.260 -0.896 RESID 4 (M): N 119.272 119.272 118.200 1.072 RESID 4 (M): HA 4.120 4.120 4.700 -0.580 RESID 4 (M): C 176.438 176.438 176.209 0.229 RESID 4 (M): CA 55.341 55.341 56.325 -0.984 RESID 4 (M): CB 29.313 29.313 34.818 -5.505 RESID 4 (M): H 8.114 8.114 8.122 -0.008 RESID 5 (S): N 116.171 116.171 112.721 3.450 RESID 5 (S): HA 4.169 4.169 4.477 -0.308 RESID 5 (S): C 174.320 174.320 173.272 1.048 RESID 5 (S): CA 57.898 57.898 59.837 -1.938 RESID 5 (S): CB 62.533 62.533 64.233 -1.700 RESID 5 (S): H 8.224 8.224 8.509 -0.285 RESID 6 (Q): N 122.317 122.317 118.218 4.099 RESID 6 (Q): HA 4.224 4.224 4.502 -0.278 RESID 6 (Q): C 176.418 176.418 175.176 1.242 RESID 6 (Q): CA 55.900 55.900 56.052 -0.152 RESID 6 (Q): CB 28.810 28.810 29.248 -0.439 RESID 6 (Q): H 8.333 8.333 8.499 -0.166 RESID 7 (S): N 116.584 116.584 118.639 -2.055 RESID 7 (S): HA 4.292 4.292 4.054 0.238 RESID 7 (S): C 175.441 175.441 176.009 -0.568 RESID 7 (S): CA 57.681 57.681 63.367 -5.686 RESID 7 (S): CB 61.916 61.916 63.274 -1.358 RESID 7 (S): H 8.221 8.221 8.380 -0.159 RESID 8 (N): N 119.382 119.382 119.518 -0.136 RESID 8 (N): HA 4.508 4.508 4.522 -0.014 RESID 8 (N): C 177.259 177.259 177.450 -0.191 RESID 8 (N): CA 55.284 55.284 56.219 -0.935 RESID 8 (N): CB 36.664 36.664 37.614 -0.950 RESID 8 (N): H 8.388 8.388 7.964 0.424 RESID 9 (R): N 119.216 119.216 120.411 -1.195 RESID 9 (R): HA 3.865 3.865 4.066 -0.201 RESID 9 (R): C 176.817 176.817 178.134 -1.317 RESID 9 (R): CA 58.879 58.879 59.128 -0.249 RESID 9 (R): CB 31.310 31.310 29.871 1.439 RESID 9 (R): H 7.814 7.814 8.412 -0.598 RESID 10 (E): N 117.009 117.009 120.875 -3.866 RESID 10 (E): HA 3.833 3.833 4.190 -0.357 RESID 10 (E): C 179.475 179.475 178.786 0.689 RESID 10 (E): CA 58.800 58.800 59.139 -0.339 RESID 10 (E): CB 28.993 28.993 29.163 -0.170 RESID 10 (E): H 7.959 7.959 8.442 -0.483 RESID 11 (L): N 119.956 119.956 119.958 -0.002 RESID 11 (L): HA 4.132 4.132 4.161 -0.029 RESID 11 (L): C 178.096 178.096 179.132 -1.036 RESID 11 (L): CA 57.201 57.201 58.424 -1.223 RESID 11 (L): CB 39.918 39.918 41.454 -1.536 RESID 11 (L): H 7.806 7.806 7.791 0.015 RESID 12 (V): N 117.702 117.702 117.112 0.590 RESID 12 (V): HA 3.667 3.667 4.026 -0.359 RESID 12 (V): C 176.997 176.997 177.973 -0.976 RESID 12 (V): CA 67.088 67.088 65.250 1.838 RESID 12 (V): CB 30.968 30.968 30.795 0.173 RESID 12 (V): H 7.690 7.690 7.694 -0.004 RESID 13 (V): N 116.390 116.390 122.536 -6.146 RESID 13 (V): HA 3.779 3.779 3.604 0.175 RESID 13 (V): C 178.416 178.416 178.058 0.358 RESID 13 (V): CA 65.912 65.912 67.483 -1.571 RESID 13 (V): CB 28.593 28.593 31.416 -2.823 RESID 13 (V): H 8.238 8.238 8.292 -0.054 RESID 14 (D): N 120.318 120.318 120.730 -0.412 RESID 14 (D): HA 3.872 3.872 4.593 -0.721 RESID 14 (D): C 177.040 177.040 178.852 -1.812 RESID 14 (D): CA 57.978 57.978 57.074 0.904 RESID 14 (D): CB 42.258 42.258 40.391 1.867 RESID 14 (D): H 7.954 7.954 8.687 -0.733 RESID 15 (F): N 119.817 119.817 119.805 0.012 RESID 15 (F): HA 4.150 4.150 4.155 -0.005 RESID 15 (F): C 177.876 177.876 178.173 -0.297 RESID 15 (F): CA 62.475 62.475 61.532 0.943 RESID 15 (F): CB 38.582 38.582 39.057 -0.475 RESID 15 (F): H 8.293 8.293 7.594 0.699 RESID 16 (L): N 116.294 116.294 121.176 -4.882 RESID 16 (L): HA 3.816 3.816 4.209 -0.393 RESID 16 (L): C 175.618 175.618 178.809 -3.191 RESID 16 (L): CA 57.578 57.578 58.535 -0.957 RESID 16 (L): CB 40.340 40.340 41.979 -1.639 RESID 16 (L): H 8.736 8.736 8.914 -0.178 RESID 17 (S): N 113.580 113.580 116.044 -2.464 RESID 17 (S): HA 3.771 3.771 4.151 -0.380 RESID 17 (S): C 176.980 176.980 177.043 -0.063 RESID 17 (S): CA 61.654 61.654 62.200 -0.546 RESID 17 (S): CB 60.854 60.854 62.957 -2.103 RESID 17 (S): H 8.352 8.352 8.566 -0.214 RESID 18 (Y): N 124.508 124.508 124.996 -0.488 RESID 18 (Y): HA 4.184 4.184 4.379 -0.195 RESID 18 (Y): C 177.996 177.996 178.280 -0.284 RESID 18 (Y): CA 59.279 59.279 61.830 -2.551 RESID 18 (Y): CB 36.345 36.345 38.626 -2.281 RESID 18 (Y): H 8.192 8.192 8.361 -0.169 RESID 19 (K): N 119.766 119.766 119.357 0.409 RESID 19 (K): HA 3.742 3.742 4.333 -0.591 RESID 19 (K): C 179.974 179.974 178.357 1.617 RESID 19 (K): CA 56.083 56.083 58.817 -2.734 RESID 19 (K): CB 28.650 28.650 32.747 -4.097 RESID 19 (K): H 8.224 8.224 7.983 0.241 RESID 20 (L): N 118.032 118.032 118.064 -0.032 RESID 20 (L): HA 3.968 3.968 4.298 -0.330 RESID 20 (L): C 179.654 179.654 178.876 0.778 RESID 20 (L): CA 57.978 57.978 58.075 -0.097 RESID 20 (L): CB 39.438 39.438 42.328 -2.889 RESID 20 (L): H 8.538 8.538 8.674 -0.136 RESID 21 (S): N 117.253 117.253 115.351 1.902 RESID 21 (S): HA 4.292 4.292 4.318 -0.026 RESID 21 (S): C 178.356 178.356 176.781 1.575 RESID 21 (S): CA 60.375 60.375 61.651 -1.276 RESID 21 (S): CB 61.836 61.836 62.845 -1.009 RESID 21 (S): H 8.265 8.265 8.478 -0.213 RESID 22 (Q): N 122.555 122.555 119.769 2.786 RESID 22 (Q): HA 3.806 3.806 4.263 -0.457 RESID 22 (Q): C 176.997 176.997 176.680 0.317 RESID 22 (Q): CA 57.578 57.578 57.311 0.267 RESID 22 (Q): CB 27.132 27.132 28.757 -1.625 RESID 22 (Q): H 7.614 7.614 7.737 -0.123 RESID 23 (K): N 116.070 116.070 117.008 -0.938 RESID 23 (K): HA 4.238 4.238 4.468 -0.230 RESID 23 (K): C 175.419 175.419 177.479 -2.060 RESID 23 (K): CA 52.943 52.943 56.727 -3.784 RESID 23 (K): CB 31.048 31.048 34.269 -3.221 RESID 23 (K): H 7.149 7.149 7.824 -0.675 RESID 24 (G): N 105.373 105.373 106.107 -0.734 RESID 24 (G): C 173.680 173.680 174.025 -0.345 RESID 24 (G): CA 44.313 44.313 44.851 -0.538 RESID 24 (G): H 7.510 7.510 8.306 -0.796 RESID 25 (Y): N 119.630 119.630 119.690 -0.060 RESID 25 (Y): HA 4.447 4.447 4.131 0.316 RESID 25 (Y): C 174.779 174.779 174.451 0.328 RESID 25 (Y): CA 57.761 57.761 58.076 -0.315 RESID 25 (Y): CB 39.301 39.301 36.592 2.709 RESID 25 (Y): H 7.811 7.811 7.562 0.249 RESID 26 (S): N 115.692 115.692 113.107 2.585 RESID 26 (S): HA 4.184 4.184 4.203 -0.019 RESID 26 (S): C 173.860 173.860 175.261 -1.401 RESID 26 (S): CA 56.083 56.083 58.054 -1.971 RESID 26 (S): CB 63.275 63.275 62.835 0.440 RESID 26 (S): H 8.465 8.465 8.163 0.302 RESID 27 (W): N 126.635 126.635 123.290 3.345 RESID 27 (W): HA 4.211 4.211 4.433 -0.222 RESID 27 (W): C 176.278 176.278 176.907 -0.629 RESID 27 (W): CA 58.400 58.400 59.453 -1.054 RESID 27 (W): CB 29.210 29.210 29.459 -0.249 RESID 27 (W): H 8.784 8.784 7.946 0.838 RESID 28 (S): N 113.615 113.615 111.128 2.487 RESID 28 (S): HA 4.238 4.238 4.176 0.062 RESID 28 (S): C 177.719 177.719 176.249 1.470 RESID 28 (S): CA 58.640 58.640 59.807 -1.167 RESID 28 (S): CB 61.996 61.996 62.807 -0.812 RESID 28 (S): H 8.060 8.060 8.173 -0.113 RESID 29 (Q): N 119.782 119.782 121.588 -1.806 RESID 29 (Q): HA 4.147 4.147 4.203 -0.056 RESID 29 (Q): C 179.435 179.435 177.908 1.527 RESID 29 (Q): CA 56.379 56.379 58.474 -2.095 RESID 29 (Q): CB 27.235 27.235 29.088 -1.853 RESID 29 (Q): H 7.335 7.335 7.870 -0.535 RESID 30 (F): N 114.022 114.022 117.196 -3.174 RESID 30 (F): HA 4.633 4.633 4.761 -0.128 RESID 30 (F): C 175.141 175.141 177.075 -1.934 RESID 30 (F): CA 56.163 56.163 56.606 -0.443 RESID 30 (F): CB 37.840 37.840 39.356 -1.516 RESID 30 (F): H 6.758 6.758 7.865 -1.107 RESID 31 (S): N 114.591 114.591 117.833 -3.242 RESID 31 (S): HA 4.238 4.238 4.191 0.047 RESID 31 (S): C 173.660 173.660 175.059 -1.399 RESID 31 (S): CA 57.841 57.841 61.571 -3.730 RESID 31 (S): CB 63.275 63.275 63.135 0.140 RESID 31 (S): H 7.464 7.464 7.833 -0.369 RESID 32 (D): N 122.131 122.131 118.494 3.637 RESID 32 (D): HA 4.466 4.466 4.769 -0.303 RESID 32 (D): C 175.938 175.938 175.595 0.343 RESID 32 (D): CA 53.446 53.446 54.131 -0.685 RESID 32 (D): CB 39.701 39.701 40.504 -0.803 RESID 32 (D): H 8.223 8.223 8.396 -0.173 RESID 33 (V): N 118.757 118.757 117.875 0.882 RESID 33 (V): HA 3.860 3.860 4.276 -0.416 RESID 33 (V): C 176.001 176.001 174.988 1.013 RESID 33 (V): CA 61.574 61.574 62.546 -0.972 RESID 33 (V): CB 31.310 31.310 32.089 -0.779 RESID 33 (V): H 7.819 7.819 7.772 0.047 RESID 34 (E): N 123.761 123.761 121.436 2.325 RESID 34 (E): HA 3.919 3.919 4.395 -0.476 RESID 34 (E): C 176.340 176.340 176.987 -0.647 RESID 34 (E): CA 55.523 55.523 56.853 -1.331 RESID 34 (E): CB 28.993 28.993 30.662 -1.669 RESID 34 (E): H 8.310 8.310 8.127 0.183 RESID 35 (E): N 121.432 121.432 121.027 0.405 RESID 35 (E): HA 4.224 4.224 4.221 0.003 RESID 35 (E): C 175.838 175.838 176.448 -0.610 RESID 35 (E): CA 56.163 56.163 56.766 -0.603 RESID 35 (E): CB 28.913 28.913 30.393 -1.480 RESID 35 (E): H 8.026 8.026 8.654 -0.628 RESID 36 (N): N 119.135 119.135 114.423 4.712 RESID 36 (N): HA 4.481 4.481 4.450 0.031 RESID 36 (N): C 174.719 174.719 174.314 0.405 RESID 36 (N): CA 52.704 52.704 54.286 -1.582 RESID 36 (N): CB 37.680 37.680 37.477 0.203 RESID 36 (N): H 8.364 8.364 8.505 -0.141 RESID 37 (R): N 121.686 121.686 118.155 3.531 RESID 37 (R): HA 4.410 4.410 4.430 -0.020 RESID 37 (R): C 176.158 176.158 174.463 1.695 RESID 37 (R): CA 55.261 55.261 55.623 -0.362 RESID 37 (R): CB 29.290 29.290 33.078 -3.788 RESID 37 (R): H 8.192 8.192 7.673 0.519 RESID 38 (T): N 115.736 115.736 113.391 2.345 RESID 38 (T): HA 4.206 4.206 4.294 -0.088 RESID 38 (T): C 174.120 174.120 173.294 0.826 RESID 38 (T): CA 61.254 61.254 62.369 -1.115 RESID 38 (T): CB 68.686 68.686 69.306 -0.620 RESID 38 (T): H 8.167 8.167 8.273 -0.106 RESID 39 (E): N 123.072 123.072 123.280 -0.208 RESID 39 (E): HA 4.103 4.103 4.154 -0.051 RESID 39 (E): C 175.359 175.359 174.959 0.400 RESID 39 (E): CA 55.341 55.341 57.100 -1.759 RESID 39 (E): CB 29.050 29.050 29.422 -0.372 RESID 39 (E): H 8.292 8.292 8.318 -0.026 RESID 40 (A): N 126.162 126.162 128.336 -2.174 RESID 40 (A): HA 4.169 4.169 4.622 -0.453 RESID 40 (A): CA 49.587 49.587 49.701 -0.114 RESID 40 (A): CB 16.824 16.824 19.468 -2.644 RESID 40 (A): H 8.253 8.253 8.108 0.145 RESID 42 (E): N 121.009 121.009 120.638 0.371 RESID 42 (E): HA 4.049 4.049 4.389 -0.340 RESID 42 (E): C 176.857 176.857 175.009 1.848 RESID 42 (E): CA 56.322 56.322 57.215 -0.893 RESID 42 (E): CB 29.233 29.233 30.497 -1.264 RESID 42 (E): H 8.447 8.447 8.682 -0.235 RESID 43 (G): N 110.039 110.039 111.571 -1.532 RESID 43 (G): C 174.180 174.180 174.133 0.047 RESID 43 (G): CA 44.496 44.496 45.013 -0.517 RESID 43 (G): H 8.406 8.406 8.583 -0.177 RESID 44 (T): N 113.014 113.014 116.492 -3.478 RESID 44 (T): HA 4.130 4.130 4.253 -0.123 RESID 44 (T): C 174.599 174.599 173.812 0.787 RESID 44 (T): CA 61.174 61.174 62.028 -0.854 RESID 44 (T): CB 68.766 68.766 69.155 -0.389 RESID 44 (T): H 7.952 7.952 7.945 0.007 RESID 45 (E): N 122.904 122.904 122.263 0.641 RESID 45 (E): HA 4.157 4.157 4.224 -0.067 RESID 45 (E): C 177.119 177.119 175.276 1.843 RESID 45 (E): CA 56.140 56.140 56.629 -0.489 RESID 45 (E): CB 28.571 28.571 29.699 -1.128 RESID 45 (E): H 8.524 8.524 8.573 -0.049 RESID 46 (S): N 115.236 115.236 116.280 -1.044 RESID 46 (S): HA 4.120 4.120 4.287 -0.167 RESID 46 (S): C 176.320 176.320 175.481 0.839 RESID 46 (S): CA 58.240 58.240 59.245 -1.005 RESID 46 (S): CB 62.236 62.236 63.472 -1.236 RESID 46 (S): H 8.053 8.053 8.262 -0.209 RESID 47 (E): N 122.899 122.899 119.204 3.695 RESID 47 (E): C 177.319 177.319 177.474 -0.155 RESID 47 (E): CA 56.882 56.882 56.703 0.180 RESID 47 (E): CB 27.155 27.155 30.138 -2.983 RESID 47 (E): H 8.455 8.455 8.313 0.142 RESID 48 (M): N 119.852 119.852 119.026 0.826 RESID 48 (M): HA 4.076 4.076 4.188 -0.112 RESID 48 (M): C 176.280 176.280 175.839 0.441 RESID 48 (M): CA 55.204 55.204 56.680 -1.476 RESID 48 (M): CB 28.993 28.993 32.847 -3.854 RESID 48 (M): H 8.112 8.112 7.864 0.248 RESID 49 (E): N 121.542 121.542 113.085 8.457 RESID 49 (E): HA 4.049 4.049 4.073 -0.024 RESID 49 (E): C 175.978 175.978 175.247 0.731 RESID 49 (E): CA 55.843 55.843 57.146 -1.303 RESID 49 (E): CB 28.970 28.970 27.037 1.933 RESID 49 (E): H 8.318 8.318 8.339 -0.021 RESID 50 (T): N 117.711 117.711 115.398 2.313 RESID 50 (T): HA 4.400 4.400 4.211 0.189 RESID 50 (T): CA 58.959 58.959 61.701 -2.742 RESID 50 (T): CB 68.606 68.606 69.317 -0.711 RESID 50 (T): H 8.161 8.161 7.924 0.237 RESID 52 (S): N 115.578 115.578 113.223 2.355 RESID 52 (S): HA 4.206 4.206 4.519 -0.313 RESID 52 (S): C 174.200 174.200 173.231 0.969 RESID 52 (S): CA 57.818 57.818 58.608 -0.789 RESID 52 (S): CB 62.613 62.613 64.028 -1.415 RESID 52 (S): H 8.273 8.273 7.769 0.504 RESID 53 (A): N 125.481 125.481 122.570 2.911 RESID 53 (A): HA 4.130 4.130 4.576 -0.446 RESID 53 (A): C 177.676 177.676 175.801 1.875 RESID 53 (A): CA 51.665 51.665 51.936 -0.271 RESID 53 (A): CB 17.783 17.783 20.071 -2.288 RESID 53 (A): H 8.198 8.198 8.016 0.182 RESID 54 (I): N 118.559 118.559 117.218 1.341 RESID 54 (I): HA 4.002 4.002 3.586 0.416 RESID 54 (I): C 175.861 175.861 174.607 1.254 RESID 54 (I): CA 61.494 61.494 61.539 -0.045 RESID 54 (I): CB 37.304 37.304 36.182 1.122 RESID 54 (I): H 7.931 7.931 8.178 -0.247 RESID 55 (N): N 121.305 121.305 117.797 3.508 RESID 55 (N): HA 4.603 4.603 4.454 0.149 RESID 55 (N): C 175.159 175.159 175.608 -0.449 RESID 55 (N): CA 52.646 52.646 53.996 -1.350 RESID 55 (N): CB 37.783 37.783 36.695 1.088 RESID 55 (N): H 8.354 8.354 8.867 -0.513 RESID 56 (G): N 108.575 108.575 103.802 4.773 RESID 56 (G): C 173.083 173.083 174.208 -1.125 RESID 56 (G): CA 44.393 44.393 45.229 -0.836 RESID 56 (G): H 8.135 8.135 8.342 -0.207 RESID 57 (N): N 118.964 118.964 118.825 0.139 RESID 57 (N): HA 4.577 4.577 4.833 -0.256 RESID 57 (N): CA 50.249 50.249 52.312 -2.063 RESID 57 (N): CB 36.824 36.824 39.054 -2.230 RESID 57 (N): H 8.023 8.023 7.833 0.190 RESID 59 (S): N 114.705 114.705 110.817 3.888 RESID 59 (S): HA 4.130 4.130 4.207 -0.077 RESID 59 (S): C 174.182 174.182 173.616 0.566 RESID 59 (S): CA 58.217 58.217 59.586 -1.369 RESID 59 (S): CB 62.133 62.133 62.576 -0.443 RESID 59 (S): H 8.199 8.199 8.435 -0.236 RESID 60 (W): N 121.696 121.696 119.749 1.947 RESID 60 (W): HA 4.174 4.174 4.766 -0.592 RESID 60 (W): C 177.557 177.557 176.496 1.061 RESID 60 (W): CA 56.482 56.482 57.355 -0.873 RESID 60 (W): CB 28.274 28.274 29.676 -1.402 RESID 60 (W): H 7.732 7.732 8.185 -0.453 RESID 61 (H): N 126.461 126.461 118.905 7.556 RESID 61 (H): HA 4.094 4.094 4.590 -0.496 RESID 61 (H): C 177.557 177.557 175.530 2.027 RESID 61 (H): CA 56.379 56.379 58.300 -1.921 RESID 61 (H): CB 30.032 30.032 30.526 -0.494 RESID 61 (H): H 7.869 7.869 8.229 -0.360 RESID 62 (L): N 122.899 122.899 119.455 3.444 RESID 62 (L): HA 4.262 4.262 4.607 -0.345 RESID 62 (L): C 176.717 176.717 175.277 1.440 RESID 62 (L): CA 53.982 53.982 55.134 -1.152 RESID 62 (L): CB 40.477 40.477 42.775 -2.298 RESID 62 (L): H 7.804 7.804 7.843 -0.039 RESID 63 (A): N 123.773 123.773 123.031 0.742 RESID 63 (A): HA 4.049 4.049 4.603 -0.554 RESID 63 (A): C 179.954 179.954 175.828 4.126 RESID 63 (A): CA 51.448 51.448 51.528 -0.080 RESID 63 (A): CB 17.383 17.383 18.253 -0.870 RESID 63 (A): H 8.087 8.087 7.964 0.123 RESID 64 (D): N 118.510 118.510 120.760 -2.250 RESID 64 (D): HA 4.080 4.080 4.848 -0.768 RESID 64 (D): C 175.601 175.601 175.621 -0.020 RESID 64 (D): CA 53.366 53.366 54.294 -0.928 RESID 64 (D): CB 39.941 39.941 41.717 -1.776 RESID 64 (D): H 8.091 8.091 8.891 -0.800 RESID 65 (S): N 116.189 116.189 116.997 -0.808 RESID 65 (S): HA 4.576 4.576 4.945 -0.369 RESID 65 (S): CA 55.443 55.443 56.136 -0.693 RESID 65 (S): CB 62.396 62.396 63.967 -1.571 RESID 65 (S): H 7.978 7.978 7.784 0.194 RESID 67 (A): N 123.399 123.399 123.476 -0.077 RESID 67 (A): HA 4.200 4.200 4.127 0.073 RESID 67 (A): C 177.579 177.579 177.149 0.430 RESID 67 (A): CA 51.528 51.528 52.938 -1.410 RESID 67 (A): CB 17.566 17.566 18.548 -0.982 RESID 67 (A): H 8.173 8.173 8.253 -0.080 RESID 68 (V): N 118.835 118.835 117.777 1.058 RESID 68 (V): HA 3.798 3.798 3.807 -0.009 RESID 68 (V): CA 61.037 61.037 64.210 -3.172 RESID 68 (V): CB 31.310 31.310 29.848 1.462 RESID 68 (V): H 7.927 7.927 8.307 -0.380 RESID 69 (N): N 121.197 121.197 120.448 0.749 RESID 69 (N): HA 4.026 4.026 4.738 -0.712 RESID 69 (N): C 175.399 175.399 174.767 0.632 RESID 69 (N): CA 52.726 52.726 52.984 -0.258 RESID 69 (N): CB 37.783 37.783 39.333 -1.550 RESID 69 (N): H 8.353 8.353 8.464 -0.111 RESID 70 (G): N 109.223 109.223 110.932 -1.709 RESID 70 (G): C 177.057 177.057 173.677 3.380 RESID 70 (G): CA 44.553 44.553 44.950 -0.397 RESID 70 (G): H 8.248 8.248 8.101 0.147 RESID 71 (A): N 123.297 123.297 128.292 -4.995 RESID 71 (A): HA 4.187 4.187 4.680 -0.493 RESID 71 (A): C 175.459 175.459 176.583 -1.124 RESID 71 (A): CA 51.767 51.767 51.762 0.005 RESID 71 (A): CB 17.543 17.543 19.047 -1.504 RESID 71 (A): H 8.065 8.065 8.266 -0.201 RESID 72 (T): N 112.143 112.143 113.906 -1.763 RESID 72 (T): HA 4.228 4.228 4.482 -0.254 RESID 72 (T): C 174.999 174.999 173.866 1.133 RESID 72 (T): CA 61.094 61.094 61.895 -0.801 RESID 72 (T): CB 68.766 68.766 70.717 -1.951 RESID 72 (T): H 8.024 8.024 7.879 0.145 RESID 73 (G): N 110.365 110.365 110.751 -0.386 RESID 73 (G): C 177.297 177.297 172.767 4.530 RESID 73 (G): CA 44.473 44.473 45.756 -1.283 RESID 73 (G): H 8.235 8.235 8.286 -0.051 RESID 74 (H): N 117.513 117.513 118.132 -0.619 RESID 74 (H): HA 3.771 3.771 4.726 -0.955 RESID 74 (H): C 177.539 177.539 175.645 1.894 RESID 74 (H): CA 58.959 58.959 55.981 2.978 RESID 74 (H): CB 27.155 27.155 32.482 -5.327 RESID 74 (H): H 7.853 7.853 8.414 -0.561 RESID 75 (S): N 116.469 116.469 114.672 1.797 RESID 75 (S): HA 4.184 4.184 4.033 0.151 RESID 75 (S): C 174.442 174.442 174.824 -0.382 RESID 75 (S): CA 59.998 59.998 58.086 1.912 RESID 75 (S): CB 62.156 62.156 62.514 -0.359 RESID 75 (S): H 8.171 8.171 8.375 -0.204 RESID 76 (S): N 117.508 117.508 116.678 0.830 RESID 76 (S): HA 4.400 4.400 4.155 0.245 RESID 76 (S): C 176.360 176.360 174.677 1.683 RESID 76 (S): CA 60.398 60.398 60.197 0.201 RESID 76 (S): CB 61.676 61.676 63.347 -1.671 RESID 76 (S): H 8.267 8.267 8.331 -0.064 RESID 77 (S): N 116.826 116.826 112.721 4.105 RESID 77 (S): HA 4.428 4.428 4.259 0.169 RESID 77 (S): C 174.420 174.420 173.833 0.587 RESID 77 (S): CA 58.160 58.160 58.565 -0.405 RESID 77 (S): CB 62.156 62.156 62.708 -0.552 RESID 77 (S): H 8.221 8.221 7.880 0.341 RESID 78 (L): N 123.344 123.344 124.178 -0.834 RESID 78 (L): HA 4.187 4.187 4.502 -0.315 RESID 78 (L): C 176.960 176.960 177.430 -0.470 RESID 78 (L): CA 54.484 54.484 55.139 -0.655 RESID 78 (L): CB 40.877 40.877 42.423 -1.546 RESID 78 (L): H 8.124 8.124 8.217 -0.093 RESID 79 (D): N 120.233 120.233 121.022 -0.789 RESID 79 (D): HA 4.187 4.187 4.608 -0.421 RESID 79 (D): C 175.698 175.698 176.465 -0.767 RESID 79 (D): CA 53.685 53.685 54.032 -0.347 RESID 79 (D): CB 40.260 40.260 41.656 -1.396 RESID 79 (D): H 8.085 8.085 8.012 0.073 RESID 80 (A): N 124.162 124.162 123.307 0.855 RESID 80 (A): HA 4.243 4.243 4.237 0.006 RESID 80 (A): C 174.240 174.240 177.377 -3.137 RESID 80 (A): CA 51.745 51.745 53.300 -1.555 RESID 80 (A): CB 17.783 17.783 19.499 -1.716 RESID 80 (A): H 8.021 8.021 8.316 -0.295 RESID 81 (R): N 118.969 118.969 118.365 0.604 RESID 81 (R): HA 3.784 3.784 4.647 -0.863 RESID 81 (R): C 175.961 175.961 175.202 0.759 RESID 81 (R): CA 60.398 60.398 56.111 4.287 RESID 81 (R): CB 31.390 31.390 31.300 0.090 RESID 81 (R): H 7.982 7.982 8.291 -0.309 RESID 82 (E): N 121.244 121.244 120.083 1.161 RESID 82 (E): HA 4.133 4.133 4.417 -0.284 RESID 82 (E): C 175.858 175.858 175.254 0.604 RESID 82 (E): CA 55.843 55.843 55.388 0.455 RESID 82 (E): CB 28.993 28.993 30.933 -1.940 RESID 82 (E): H 8.269 8.269 8.008 0.261 RESID 83 (V): N 122.640 122.640 125.136 -2.496 RESID 83 (V): HA 4.076 4.076 4.119 -0.043 RESID 83 (V): C 176.340 176.340 175.060 1.280 RESID 83 (V): CA 61.197 61.197 63.274 -2.077 RESID 83 (V): CB 29.392 29.392 32.905 -3.513 RESID 83 (V): H 8.659 8.659 8.649 0.010 RESID 84 (I): N 125.570 125.570 118.967 6.603 RESID 84 (I): HA 3.953 3.953 4.458 -0.505 RESID 84 (I): CA 57.738 57.738 58.663 -0.926 RESID 84 (I): CB 37.121 37.121 39.985 -2.864 RESID 84 (I): H 8.296 8.296 7.648 0.648 RESID 86 (M): N 121.775 121.775 115.830 5.945 RESID 86 (M): HA 4.130 4.130 4.248 -0.118 RESID 86 (M): C 174.882 174.882 177.429 -2.547 RESID 86 (M): CA 55.580 55.580 57.222 -1.642 RESID 86 (M): CB 28.890 28.890 31.453 -2.563 RESID 86 (M): H 8.269 8.269 8.212 0.057 RESID 87 (A): N 124.741 124.741 120.842 3.899 RESID 87 (A): HA 4.160 4.160 4.322 -0.162 RESID 87 (A): CA 49.850 49.850 52.466 -2.616 RESID 87 (A): CB 17.566 17.566 19.387 -1.821 RESID 87 (A): H 8.091 8.091 7.262 0.829 RESID 88 (A): N 121.374 121.374 120.955 0.419 RESID 88 (A): HA 4.150 4.150 4.322 -0.172 RESID 88 (A): C 180.916 180.916 178.190 2.726 RESID 88 (A): CA 52.407 52.407 52.053 0.354 RESID 88 (A): CB 17.463 17.463 19.732 -2.269 RESID 88 (A): H 7.953 7.953 7.811 0.142 RESID 89 (V): N 119.344 119.344 123.417 -4.073 RESID 89 (V): HA 3.999 3.999 3.743 0.256 RESID 89 (V): C 176.857 176.857 177.043 -0.186 RESID 89 (V): CA 61.836 61.836 66.389 -4.553 RESID 89 (V): CB 31.071 31.071 32.463 -1.392 RESID 89 (V): H 8.157 8.157 8.943 -0.786 RESID 90 (K): N 121.264 121.264 115.671 5.593 RESID 90 (K): HA 4.147 4.147 3.956 0.191 RESID 90 (K): C 175.099 175.099 177.879 -2.780 RESID 90 (K): CA 56.083 56.083 58.961 -2.878 RESID 90 (K): CB 28.913 28.913 31.588 -2.675 RESID 90 (K): H 8.521 8.521 8.681 -0.160 RESID 91 (Q): N 115.895 115.895 116.908 -1.013 RESID 91 (Q): HA 4.214 4.214 4.316 -0.102 RESID 91 (Q): C 173.740 173.740 176.976 -3.236 RESID 91 (Q): CA 57.921 57.921 56.732 1.189 RESID 91 (Q): CB 27.235 27.235 30.062 -2.827 RESID 91 (Q): H 7.979 7.979 7.595 0.384 RESID 92 (A): N 119.501 119.501 125.082 -5.581 RESID 92 (A): HA 3.999 3.999 4.082 -0.083 RESID 92 (A): C 179.537 179.537 179.260 0.277 RESID 92 (A): CA 54.245 54.245 55.431 -1.185 RESID 92 (A): CB 16.767 16.767 18.589 -1.822 RESID 92 (A): H 7.669 7.669 8.172 -0.503 RESID 93 (L): N 120.335 120.335 118.586 1.749 RESID 93 (L): HA 4.103 4.103 4.006 0.097 RESID 93 (L): C 179.075 179.075 178.912 0.163 RESID 93 (L): CA 57.921 57.921 58.131 -0.210 RESID 93 (L): CB 40.557 40.557 41.639 -1.082 RESID 93 (L): H 8.563 8.563 8.127 0.436 RESID 94 (R): N 118.445 118.445 119.111 -0.666 RESID 94 (R): HA 4.057 4.057 3.162 0.895 RESID 94 (R): C 178.396 178.396 178.101 0.295 RESID 94 (R): CA 59.736 59.736 59.578 0.158 RESID 94 (R): CB 28.091 28.091 29.474 -1.383 RESID 94 (R): H 8.052 8.052 7.940 0.112 RESID 95 (E): N 115.889 115.889 118.036 -2.147 RESID 95 (E): HA 3.968 3.968 4.049 -0.081 RESID 95 (E): C 179.794 179.794 178.728 1.066 RESID 95 (E): CA 58.217 58.217 59.271 -1.054 RESID 95 (E): CB 28.091 28.091 29.524 -1.433 RESID 95 (E): H 7.747 7.747 8.202 -0.455 RESID 96 (A): N 122.893 122.893 121.693 1.200 RESID 96 (A): HA 3.972 3.972 4.203 -0.231 RESID 96 (A): C 181.473 181.473 179.633 1.840 RESID 96 (A): CA 54.302 54.302 54.591 -0.289 RESID 96 (A): CB 17.703 17.703 18.397 -0.694 RESID 96 (A): H 8.838 8.838 8.019 0.819 RESID 97 (G): N 108.575 108.575 106.314 2.261 RESID 97 (G): C 174.999 174.999 175.766 -0.767 RESID 97 (G): CA 45.991 45.991 46.509 -0.518 RESID 97 (G): H 9.110 9.110 8.314 0.796 RESID 98 (D): N 122.205 122.205 122.858 -0.653 RESID 98 (D): HA 4.265 4.265 4.559 -0.294 RESID 98 (D): C 178.715 178.715 178.043 0.672 RESID 98 (D): CA 57.019 57.019 56.952 0.067 RESID 98 (D): CB 38.479 38.479 40.950 -2.471 RESID 98 (D): H 8.110 8.110 8.405 -0.295 RESID 99 (E): N 120.012 120.012 119.013 0.999 RESID 99 (E): HA 4.169 4.169 4.184 -0.015 RESID 99 (E): C 177.259 177.259 177.950 -0.691 RESID 99 (E): CA 55.044 55.044 59.324 -4.280 RESID 99 (E): CB 28.491 28.491 29.711 -1.220 RESID 99 (E): H 8.116 8.116 7.945 0.171 RESID 100 (F): N 120.345 120.345 117.054 3.291 RESID 100 (F): HA 4.080 4.080 4.650 -0.570 RESID 100 (F): C 178.618 178.618 176.914 1.704 RESID 100 (F): CA 56.802 56.802 59.909 -3.107 RESID 100 (F): CB 32.908 32.908 40.350 -7.442 RESID 100 (F): H 8.511 8.511 7.629 0.882 RESID 101 (E): N 117.432 117.432 121.364 -3.932 RESID 101 (E): HA 3.838 3.838 4.245 -0.407 RESID 101 (E): C 177.339 177.339 178.499 -1.160 RESID 101 (E): CA 57.601 57.601 59.789 -2.188 RESID 101 (E): CB 28.593 28.593 30.486 -1.893 RESID 101 (E): H 7.999 7.999 8.556 -0.557 RESID 102 (L): N 116.750 116.750 120.513 -3.763 RESID 102 (L): HA 4.013 4.013 4.283 -0.270 RESID 102 (L): CA 56.083 56.083 55.923 0.160 RESID 102 (L): CB 39.781 39.781 41.311 -1.530 RESID 102 (L): H 7.370 7.370 8.376 -1.006 RESID 103 (R): N 115.832 115.832 118.391 -2.559 RESID 103 (R): HA 4.238 4.238 3.981 0.257 RESID 103 (R): C 176.937 176.937 177.374 -0.437 RESID 103 (R): CA 58.217 58.217 58.654 -0.437 RESID 103 (R): CB 31.150 31.150 29.984 1.166 RESID 103 (R): H 7.456 7.456 7.845 -0.389 RESID 104 (Y): N 119.040 119.040 114.393 4.647 RESID 104 (Y): C 174.962 174.962 174.575 0.387 RESID 104 (Y): CA 55.204 55.204 57.881 -2.677 RESID 104 (Y): CB 35.466 35.466 39.961 -4.495 RESID 104 (Y): H 7.913 7.913 7.718 0.195 RESID 105 (R): N 119.463 119.463 119.473 -0.010 RESID 105 (R): HA 3.760 3.760 4.141 -0.381 RESID 105 (R): C 175.778 175.778 175.987 -0.209 RESID 105 (R): CA 57.921 57.921 57.443 0.478 RESID 105 (R): CB 27.794 27.794 28.038 -0.244 RESID 105 (R): H 7.262 7.262 7.827 -0.565 RESID 106 (R): N 118.980 118.980 121.353 -2.373 RESID 106 (R): HA 4.022 4.022 4.265 -0.243 RESID 106 (R): C 177.257 177.257 175.871 1.386 RESID 106 (R): CA 52.943 52.943 54.860 -1.917 RESID 106 (R): CB 27.554 27.554 30.603 -3.049 RESID 106 (R): H 8.446 8.446 8.185 0.261 RESID 107 (A): N 121.800 121.800 124.280 -2.480 RESID 107 (A): HA 3.986 3.986 4.080 -0.094 RESID 107 (A): C 175.701 175.701 177.618 -1.917 RESID 107 (A): CA 54.644 54.644 53.107 1.537 RESID 107 (A): CB 17.063 17.063 18.884 -1.821 RESID 107 (A): H 7.809 7.809 8.267 -0.458 RESID 108 (F): N 121.709 121.709 116.992 4.717 RESID 108 (F): HA 4.076 4.076 4.422 -0.346 RESID 108 (F): C 174.982 174.982 174.937 0.045 RESID 108 (F): CA 57.042 57.042 57.059 -0.017 RESID 108 (F): CB 39.838 39.838 38.610 1.228 RESID 108 (F): H 8.402 8.402 8.014 0.388 RESID 109 (S): N 114.597 114.597 118.107 -3.510 RESID 109 (S): HA 4.280 4.280 4.460 -0.180 RESID 109 (S): C 175.421 175.421 174.694 0.727 RESID 109 (S): CA 55.044 55.044 57.109 -2.065 RESID 109 (S): H 7.816 7.816 8.139 -0.323 RESID 110 (D): N 119.945 119.945 122.767 -2.822 RESID 110 (D): HA 4.469 4.469 4.545 -0.076 RESID 110 (D): C 178.196 178.196 177.917 0.279 RESID 110 (D): CA 55.980 55.980 56.285 -0.305 RESID 110 (D): CB 37.840 37.840 40.408 -2.568 RESID 110 (D): H 8.390 8.390 8.579 -0.189 RESID 111 (L): N 120.751 120.751 120.415 0.336 RESID 111 (L): HA 3.914 3.914 4.017 -0.103 RESID 111 (L): C 177.157 177.157 178.571 -1.414 RESID 111 (L): CA 57.099 57.099 57.916 -0.817 RESID 111 (L): CB 40.797 40.797 41.323 -0.526 RESID 111 (L): H 7.757 7.757 8.115 -0.358 RESID 112 (T): N 109.408 109.408 115.184 -5.776 RESID 112 (T): HA 4.113 4.113 3.917 0.196 RESID 112 (T): C 177.157 177.157 176.308 0.849 RESID 112 (T): CA 64.690 64.690 67.043 -2.353 RESID 112 (T): CB 67.407 67.407 68.451 -1.044 RESID 112 (T): H 8.330 8.330 7.674 0.656 RESID 113 (S): N 115.882 115.882 116.685 -0.803 RESID 113 (S): HA 4.157 4.157 3.998 0.159 RESID 113 (S): C 175.319 175.319 175.635 -0.316 RESID 113 (S): CA 59.736 59.736 60.378 -0.642 RESID 113 (S): CB 62.213 62.213 62.805 -0.592 RESID 113 (S): H 7.634 7.634 7.878 -0.244 RESID 114 (Q): N 118.527 118.527 118.669 -0.142 RESID 114 (Q): HA 3.914 3.914 4.207 -0.293 RESID 114 (Q): C 175.978 175.978 176.899 -0.921 RESID 114 (Q): CA 56.459 56.459 57.481 -1.022 RESID 114 (Q): CB 28.011 28.011 29.305 -1.294 RESID 114 (Q): H 7.624 7.624 7.412 0.212 RESID 115 (L): N 118.246 118.246 119.431 -1.185 RESID 115 (L): HA 3.919 3.919 4.117 -0.198 RESID 115 (L): C 176.198 176.198 176.902 -0.704 RESID 115 (L): CA 54.804 54.804 55.733 -0.929 RESID 115 (L): CB 42.555 42.555 42.583 -0.028 RESID 115 (L): H 7.401 7.401 7.690 -0.289 RESID 116 (H): N 119.870 119.870 114.085 5.785 RESID 116 (H): HA 4.174 4.174 4.143 0.031 RESID 116 (H): C 174.122 174.122 174.259 -0.137 RESID 116 (H): CA 56.379 56.379 56.258 0.121 RESID 116 (H): CB 28.251 28.251 27.188 1.063 RESID 116 (H): H 8.156 8.156 7.606 0.550 RESID 117 (I): N 122.249 122.249 119.792 2.457 RESID 117 (I): HA 4.013 4.013 3.752 0.261 RESID 117 (I): C 175.998 175.998 174.993 1.005 RESID 117 (I): CA 60.717 60.717 62.715 -1.998 RESID 117 (I): CB 37.224 37.224 38.360 -1.136 RESID 117 (I): H 8.660 8.660 8.099 0.561 RESID 118 (T): N 115.162 115.162 121.326 -6.164 RESID 118 (T): HA 4.173 4.173 4.832 -0.659 RESID 118 (T): CA 57.921 57.921 58.606 -0.685 RESID 118 (T): CB 63.434 63.434 70.155 -6.721 RESID 118 (T): H 8.261 8.261 7.850 0.411 RESID 120 (G): N 109.554 109.554 110.159 -0.605 RESID 120 (G): C 179.814 179.814 174.535 5.279 RESID 120 (G): CA 44.393 44.393 46.038 -1.645 RESID 120 (G): H 8.425 8.425 8.476 -0.051 RESID 121 (T): N 113.221 113.221 107.821 5.400 RESID 121 (T): HA 4.173 4.173 4.521 -0.348 RESID 121 (T): C 178.096 178.096 173.881 4.215 RESID 121 (T): CA 58.777 58.777 61.689 -2.912 RESID 121 (T): CB 63.994 63.994 69.535 -5.541 RESID 121 (T): H 7.823 7.823 7.936 -0.113 RESID 122 (A): N 121.987 121.987 124.553 -2.566 RESID 122 (A): HA 4.026 4.026 4.508 -0.482 RESID 122 (A): C 177.397 177.397 176.621 0.776 RESID 122 (A): CA 52.624 52.624 52.287 0.337 RESID 122 (A): CB 18.525 18.525 18.939 -0.414 RESID 122 (A): H 7.953 7.953 7.859 0.094 RESID 123 (Y): N 120.998 120.998 121.515 -0.517 RESID 123 (Y): HA 4.670 4.670 4.086 0.584 RESID 123 (Y): C 176.060 176.060 176.426 -0.366 RESID 123 (Y): CA 60.055 60.055 60.970 -0.915 RESID 123 (Y): CB 36.482 36.482 37.188 -0.706 RESID 123 (Y): H 8.743 8.743 8.485 0.258 RESID 124 (Q): N 115.100 115.100 118.600 -3.500 RESID 124 (Q): HA 3.838 3.838 3.939 -0.101 RESID 124 (Q): C 178.098 178.098 178.134 -0.036 RESID 124 (Q): CA 58.640 58.640 58.059 0.580 RESID 124 (Q): CB 26.516 26.516 27.594 -1.078 RESID 124 (Q): H 8.449 8.449 7.588 0.861 RESID 125 (S): N 114.084 114.084 115.810 -1.726 RESID 125 (S): HA 4.106 4.106 4.254 -0.148 RESID 125 (S): C 179.557 179.557 176.217 3.340 RESID 125 (S): CA 61.357 61.357 61.157 0.200 RESID 125 (S): CB 61.357 61.357 62.798 -1.441 RESID 125 (S): H 7.258 7.258 7.266 -0.008 RESID 126 (F): N 113.299 113.299 121.451 -8.152 RESID 126 (F): HA 4.455 4.455 4.203 0.252 RESID 126 (F): C 174.879 174.879 177.519 -2.640 RESID 126 (F): CA 61.117 61.117 61.595 -0.478 RESID 126 (F): CB 37.703 37.703 38.837 -1.134 RESID 126 (F): H 6.608 6.608 8.115 -1.507 RESID 127 (E): N 119.452 119.452 119.026 0.426 RESID 127 (E): HA 3.704 3.704 3.941 -0.237 RESID 127 (E): C 176.857 176.857 178.406 -1.549 RESID 127 (E): CA 58.058 58.058 59.753 -1.695 RESID 127 (E): CB 28.890 28.890 29.594 -0.704 RESID 127 (E): H 8.552 8.552 8.191 0.360 RESID 128 (Q): N 114.660 114.660 119.528 -4.868 RESID 128 (Q): HA 3.760 3.760 4.073 -0.313 RESID 128 (Q): C 178.356 178.356 178.354 0.002 RESID 128 (Q): CA 58.080 58.080 58.890 -0.810 RESID 128 (Q): CB 26.995 26.995 28.565 -1.570 RESID 128 (Q): H 7.508 7.508 7.373 0.135 RESID 129 (V): N 118.145 118.145 119.024 -0.879 RESID 129 (V): HA 3.593 3.593 3.527 0.066 RESID 129 (V): C 177.756 177.756 178.152 -0.396 RESID 129 (V): CA 65.090 65.090 66.390 -1.300 RESID 129 (V): CB 30.249 30.249 30.998 -0.749 RESID 129 (V): H 7.031 7.031 7.857 -0.826 RESID 130 (V): N 119.575 119.575 120.242 -0.667 RESID 130 (V): HA 3.742 3.742 3.757 -0.015 RESID 130 (V): C 177.559 177.559 178.292 -0.733 RESID 130 (V): CA 59.096 59.096 66.084 -6.987 RESID 130 (V): CB 29.472 29.472 30.614 -1.142 RESID 130 (V): H 7.848 7.848 7.536 0.312 RESID 131 (N): N 117.238 117.238 118.362 -1.124 RESID 131 (N): HA 4.187 4.187 4.456 -0.269 RESID 131 (N): C 178.775 178.775 177.347 1.428 RESID 131 (N): CA 54.644 54.644 56.364 -1.720 RESID 131 (N): CB 36.265 36.265 38.239 -1.974 RESID 131 (N): H 8.375 8.375 8.481 -0.106 RESID 132 (E): N 118.509 118.509 119.071 -0.562 RESID 132 (E): HA 3.806 3.806 4.082 -0.276 RESID 132 (E): C 179.097 179.097 179.426 -0.329 RESID 132 (E): CA 57.978 57.978 58.846 -0.868 RESID 132 (E): CB 27.372 27.372 29.883 -2.511 RESID 132 (E): H 7.244 7.244 8.077 -0.833 RESID 133 (L): N 120.883 120.883 119.418 1.465 RESID 133 (L): HA 3.878 3.878 4.017 -0.139 RESID 133 (L): C 178.016 178.016 177.571 0.445 RESID 133 (L): CA 56.802 56.802 56.656 0.146 RESID 133 (L): CB 39.781 39.781 41.902 -2.121 RESID 133 (L): H 7.456 7.456 7.619 -0.163 RESID 134 (F): N 113.000 113.000 116.502 -3.502 RESID 134 (F): HA 4.292 4.292 5.171 -0.879 RESID 134 (F): C 176.258 176.258 175.712 0.546 RESID 134 (F): CA 56.539 56.539 55.743 0.796 RESID 134 (F): CB 37.863 37.863 40.137 -2.274 RESID 134 (F): H 6.935 6.935 8.016 -1.081 RESID 135 (R): N 123.730 123.730 119.923 3.807 RESID 135 (R): HA 3.751 3.751 3.985 -0.234 RESID 135 (R): C 176.957 176.957 176.488 0.469 RESID 135 (R): CA 58.937 58.937 58.636 0.301 RESID 135 (R): CB 28.011 28.011 30.332 -2.321 RESID 135 (R): H 7.141 7.141 7.308 -0.167 RESID 136 (D): N 116.640 116.640 112.971 3.669 RESID 136 (D): HA 4.651 4.651 4.495 0.156 RESID 136 (D): C 175.339 175.339 175.815 -0.476 RESID 136 (D): CA 53.343 53.343 53.202 0.141 RESID 136 (D): CB 39.598 39.598 41.380 -1.782 RESID 136 (D): H 8.632 8.632 8.026 0.606 RESID 137 (G): N 108.518 108.518 107.801 0.717 RESID 137 (G): C 172.324 172.324 172.260 0.064 RESID 137 (G): CA 42.795 42.795 43.992 -1.196 RESID 137 (G): H 7.475 7.475 7.397 0.078 RESID 138 (V): N 120.611 120.611 121.726 -1.115 RESID 138 (V): HA 4.243 4.243 4.230 0.013 RESID 138 (V): C 174.160 174.160 173.485 0.675 RESID 138 (V): CA 61.893 61.893 61.436 0.457 RESID 138 (V): CB 30.808 30.808 31.903 -1.095 RESID 138 (V): H 8.180 8.180 7.555 0.625 RESID 139 (N): N 115.573 115.573 122.778 -7.205 RESID 139 (N): HA 3.878 3.878 4.642 -0.764 RESID 139 (N): C 174.959 174.959 176.257 -1.298 RESID 139 (N): CA 51.025 51.025 53.320 -2.295 RESID 139 (N): CB 38.639 38.639 39.620 -0.981 RESID 139 (N): H 6.261 6.261 8.301 -2.040 RESID 140 (W): N 118.270 118.270 120.786 -2.516 RESID 140 (W): HA 4.521 4.521 4.582 -0.061 RESID 140 (W): C 177.976 177.976 178.578 -0.602 RESID 140 (W): CA 60.135 60.135 59.744 0.391 RESID 140 (W): CB 29.609 29.609 28.548 1.061 RESID 140 (W): H 8.410 8.410 8.833 -0.423 RESID 141 (G): N 106.190 106.190 106.683 -0.493 RESID 141 (G): C 177.297 177.297 176.293 1.004 RESID 141 (G): CA 46.471 46.471 46.616 -0.145 RESID 141 (G): H 8.505 8.505 8.626 -0.121 RESID 142 (R): N 121.325 121.325 122.366 -1.041 RESID 142 (R): HA 4.076 4.076 4.261 -0.185 RESID 142 (R): C 177.457 177.457 178.524 -1.067 RESID 142 (R): CA 57.498 57.498 57.894 -0.396 RESID 142 (R): CB 29.609 29.609 30.070 -0.461 RESID 142 (R): H 8.105 8.105 7.629 0.476 RESID 143 (I): N 120.921 120.921 120.736 0.185 RESID 143 (I): HA 3.834 3.834 4.018 -0.184 RESID 143 (I): C 177.399 177.399 177.091 0.308 RESID 143 (I): CA 65.889 65.889 64.783 1.106 RESID 143 (I): CB 35.603 35.603 38.428 -2.825 RESID 143 (I): H 7.702 7.702 8.641 -0.939 RESID 144 (V): N 120.613 120.613 119.074 1.539 RESID 144 (V): HA 3.941 3.941 3.491 0.450 RESID 144 (V): C 177.557 177.557 177.694 -0.137 RESID 144 (V): CA 67.088 67.088 66.146 0.942 RESID 144 (V): CB 30.089 30.089 31.796 -1.707 RESID 144 (V): H 8.220 8.220 7.540 0.680 RESID 145 (A): N 121.207 121.207 122.260 -1.053 RESID 145 (A): HA 3.834 3.834 4.171 -0.337 RESID 145 (A): C 177.999 177.999 179.111 -1.112 RESID 145 (A): CA 54.062 54.062 54.359 -0.297 RESID 145 (A): CB 16.983 16.983 18.233 -1.250 RESID 145 (A): H 7.543 7.543 7.694 -0.151 RESID 146 (F): N 119.256 119.256 118.777 0.479 RESID 146 (F): HA 4.643 4.643 4.313 0.330 RESID 146 (F): C 177.299 177.299 177.061 0.238 RESID 146 (F): CA 59.918 59.918 61.575 -1.657 RESID 146 (F): CB 37.863 37.863 39.061 -1.198 RESID 146 (F): H 7.996 7.996 8.187 -0.191 RESID 147 (F): N 119.810 119.810 118.368 1.442 RESID 147 (F): HA 3.816 3.816 4.162 -0.346 RESID 147 (F): C 177.399 177.399 176.726 0.673 RESID 147 (F): CA 59.119 59.119 60.715 -1.597 RESID 147 (F): CB 39.438 39.438 38.145 1.293 RESID 147 (F): H 7.832 7.832 7.701 0.131 RESID 148 (S): N 114.707 114.707 116.849 -2.142 RESID 148 (S): HA 4.057 4.057 3.364 0.693 RESID 148 (S): C 177.357 177.357 176.115 1.242 RESID 148 (S): CA 63.115 63.115 61.332 1.783 RESID 148 (S): CB 61.893 61.893 62.917 -1.024 RESID 148 (S): H 8.416 8.416 7.482 0.934 RESID 149 (F): N 124.318 124.318 122.230 2.088 RESID 149 (F): HA 3.872 3.872 4.307 -0.435 RESID 149 (F): C 176.338 176.338 177.139 -0.801 RESID 149 (F): CA 59.336 59.336 59.901 -0.565 RESID 149 (F): CB 37.281 37.281 38.608 -1.327 RESID 149 (F): H 9.065 9.065 7.936 1.129 RESID 150 (G): N 105.894 105.894 105.707 0.187 RESID 150 (G): C 176.398 176.398 175.621 0.777 RESID 150 (G): CA 47.030 47.030 45.344 1.686 RESID 150 (G): H 7.932 7.932 8.086 -0.154 RESID 151 (G): N 107.425 107.425 108.294 -0.869 RESID 151 (G): C 174.300 174.300 175.426 -1.126 RESID 151 (G): CA 46.950 46.950 45.199 1.751 RESID 151 (G): H 8.799 8.799 8.235 0.564 RESID 152 (A): N 124.398 124.398 124.982 -0.584 RESID 152 (A): HA 3.945 3.945 4.323 -0.378 RESID 152 (A): C 177.636 177.636 178.401 -0.765 RESID 152 (A): CA 54.142 54.142 54.050 0.092 RESID 152 (A): CB 17.063 17.063 18.976 -1.913 RESID 152 (A): H 8.219 8.219 8.147 0.072 RESID 153 (L): N 118.881 118.881 117.681 1.200 RESID 153 (L): HA 4.049 4.049 4.484 -0.435 RESID 153 (L): C 179.937 179.937 177.831 2.106 RESID 153 (L): CA 55.204 55.204 57.644 -2.440 RESID 153 (L): CB 40.660 40.660 41.846 -1.186 RESID 153 (L): H 8.148 8.148 7.622 0.526 RESID 154 (C): N 118.887 118.887 117.830 1.057 RESID 154 (C): HA 4.106 4.106 4.174 -0.068 RESID 154 (C): CA 63.674 63.674 62.118 1.556 RESID 154 (C): CB 25.237 25.237 26.294 -1.057 RESID 154 (C): H 8.063 8.063 7.725 0.338 RESID 155 (V): N 118.739 118.739 121.350 -2.611 RESID 155 (V): HA 3.797 3.797 3.789 0.008 RESID 155 (V): C 177.137 177.137 177.442 -0.305 RESID 155 (V): CA 66.129 66.129 66.092 0.037 RESID 155 (V): CB 30.728 30.728 31.870 -1.142 RESID 155 (V): H 8.020 8.020 7.594 0.426 RESID 156 (E): N 118.953 118.953 119.963 -1.010 RESID 156 (E): HA 3.853 3.853 4.124 -0.271 RESID 156 (E): C 178.036 178.036 178.840 -0.804 RESID 156 (E): CA 58.138 58.138 59.196 -1.058 RESID 156 (E): CB 27.452 27.452 29.497 -2.045 RESID 156 (E): H 8.053 8.053 7.734 0.319 RESID 157 (S): N 113.391 113.391 115.312 -1.921 RESID 157 (S): C 175.299 175.299 176.905 -1.606 RESID 157 (S): CA 62.373 62.373 61.556 0.817 RESID 157 (S): CB 60.854 60.854 62.922 -2.068 RESID 157 (S): H 7.629 7.629 8.582 -0.953 RESID 158 (V): N 120.560 120.560 120.888 -0.328 RESID 158 (V): HA 3.704 3.704 3.922 -0.218 RESID 158 (V): C 179.255 179.255 178.511 0.744 RESID 158 (V): CA 65.729 65.729 66.240 -0.511 RESID 158 (V): CB 29.609 29.609 31.386 -1.777 RESID 158 (V): H 7.347 7.347 7.652 -0.305 RESID 159 (D): N 122.842 122.842 119.757 3.085 RESID 159 (D): HA 4.130 4.130 4.538 -0.408 RESID 159 (D): C 177.696 177.696 177.239 0.457 RESID 159 (D): CA 56.619 56.619 56.436 0.183 RESID 159 (D): CB 39.918 39.918 41.028 -1.110 RESID 159 (D): H 8.291 8.291 7.922 0.369 RESID 160 (K): N 115.755 115.755 116.317 -0.562 RESID 160 (K): HA 4.184 4.184 4.409 -0.225 RESID 160 (K): C 174.839 174.839 176.086 -1.247 RESID 160 (K): CA 55.101 55.101 56.983 -1.882 RESID 160 (K): CB 30.488 30.488 33.266 -2.778 RESID 160 (K): H 7.548 7.548 7.886 -0.338 RESID 161 (E): N 113.992 113.992 118.781 -4.789 RESID 161 (E): HA 3.751 3.751 4.470 -0.719 RESID 161 (E): C 175.781 175.781 175.201 0.580 RESID 161 (E): CA 56.779 56.779 56.883 -0.104 RESID 161 (E): CB 25.054 25.054 32.950 -7.896 RESID 161 (E): H 7.846 7.846 7.651 0.195 RESID 162 (M): N 118.893 118.893 116.760 2.133 RESID 162 (M): HA 3.941 3.941 4.555 -0.614 RESID 162 (M): C 176.597 176.597 175.623 0.974 RESID 162 (M): CA 52.646 52.646 55.602 -2.956 RESID 162 (M): CB 30.488 30.488 34.704 -4.216 RESID 162 (M): H 8.412 8.412 7.722 0.690 RESID 163 (Q): N 119.335 119.335 121.929 -2.594 RESID 163 (Q): HA 3.797 3.797 3.886 -0.089 RESID 163 (Q): C 177.397 177.397 177.995 -0.598 RESID 163 (Q): CA 59.176 59.176 59.196 -0.020 RESID 163 (Q): CB 26.093 26.093 28.434 -2.341 RESID 163 (Q): H 8.614 8.614 8.773 -0.159 RESID 164 (V): N 116.963 116.963 120.388 -3.425 RESID 164 (V): HA 3.806 3.806 3.691 0.115 RESID 164 (V): C 175.459 175.459 176.633 -1.174 RESID 164 (V): CA 62.852 62.852 64.733 -1.881 RESID 164 (V): CB 30.089 30.089 31.724 -1.635 RESID 164 (V): H 7.918 7.918 7.824 0.094 RESID 165 (L): N 117.136 117.136 119.749 -2.613 RESID 165 (L): HA 3.825 3.825 4.220 -0.395 RESID 165 (L): C 174.579 174.579 178.579 -4.000 RESID 165 (L): CA 55.683 55.683 57.399 -1.716 RESID 165 (L): CB 39.678 39.678 41.129 -1.451 RESID 165 (L): H 7.734 7.734 7.979 -0.245 RESID 166 (V): N 119.429 119.429 119.683 -0.254 RESID 166 (V): HA 3.724 3.724 3.515 0.209 RESID 166 (V): C 176.817 176.817 177.094 -0.277 RESID 166 (V): CA 66.848 66.848 66.384 0.464 RESID 166 (V): CB 29.370 29.370 31.759 -2.389 RESID 166 (V): H 7.330 7.330 7.919 -0.589 RESID 167 (S): N 110.701 110.701 114.236 -3.535 RESID 167 (S): C 176.737 176.737 176.410 0.327 RESID 167 (S): CA 60.215 60.215 61.730 -1.515 RESID 167 (S): CB 61.654 61.654 63.090 -1.436 RESID 167 (S): H 8.124 8.124 7.838 0.286 RESID 168 (R): N 122.947 122.947 122.764 0.183 RESID 168 (R): HA 3.686 3.686 4.051 -0.365 RESID 168 (R): C 175.439 175.439 178.605 -3.166 RESID 168 (R): CA 57.898 57.898 59.659 -1.761 RESID 168 (R): CB 28.011 28.011 30.360 -2.349 RESID 168 (R): H 6.597 6.597 7.916 -1.319 RESID 169 (I): N 118.197 118.197 116.602 1.595 RESID 169 (I): HA 4.057 4.057 3.994 0.063 RESID 169 (I): C 177.779 177.779 177.653 0.126 RESID 169 (I): CA 64.131 64.131 64.492 -0.361 RESID 169 (I): CB 36.961 36.961 37.783 -0.822 RESID 169 (I): H 7.931 7.931 8.009 -0.078 RESID 170 (A): N 119.181 119.181 122.077 -2.896 RESID 170 (A): HA 4.076 4.076 4.158 -0.082 RESID 170 (A): C 179.195 179.195 179.177 0.018 RESID 170 (A): CA 53.902 53.902 54.819 -0.916 RESID 170 (A): CB 16.824 16.824 18.239 -1.415 RESID 170 (A): H 7.644 7.644 8.320 -0.676 RESID 171 (A): N 120.392 120.392 122.083 -1.691 RESID 171 (A): HA 3.968 3.968 4.112 -0.144 RESID 171 (A): C 180.833 180.833 179.879 0.954 RESID 171 (A): CA 54.142 54.142 54.531 -0.389 RESID 171 (A): CB 16.504 16.504 18.411 -1.907 RESID 171 (A): H 7.251 7.251 7.700 -0.449 RESID 172 (W): N 121.353 121.353 118.404 2.949 RESID 172 (W): HA 4.466 4.466 4.289 0.177 RESID 172 (W): C 178.136 178.136 178.111 0.025 RESID 172 (W): CA 57.019 57.019 59.612 -2.593 RESID 172 (W): CB 27.292 27.292 29.063 -1.771 RESID 172 (W): H 8.942 8.942 7.806 1.136 RESID 173 (M): N 117.231 117.231 119.194 -1.963 RESID 173 (M): HA 4.130 4.130 4.210 -0.080 RESID 173 (M): C 176.158 176.158 177.979 -1.821 RESID 173 (M): CA 60.238 60.238 58.557 1.681 RESID 173 (M): CB 28.833 28.833 32.116 -3.283 RESID 173 (M): H 8.850 8.850 7.488 1.362 RESID 174 (A): N 120.883 120.883 120.393 0.490 RESID 174 (A): HA 4.057 4.057 3.987 0.070 RESID 174 (A): C 178.875 178.875 179.607 -0.732 RESID 174 (A): CA 54.861 54.861 55.317 -0.456 RESID 174 (A): CB 16.687 16.687 17.975 -1.288 RESID 174 (A): H 8.179 8.179 7.755 0.424 RESID 175 (T): N 116.606 116.606 117.091 -0.485 RESID 175 (T): HA 4.057 4.057 4.081 -0.024 RESID 175 (T): C 174.782 174.782 176.656 -1.874 RESID 175 (T): CA 66.209 66.209 67.013 -0.804 RESID 175 (T): CB 68.046 68.046 69.086 -1.040 RESID 175 (T): H 8.533 8.533 7.786 0.747 RESID 176 (Y): N 123.299 123.299 121.729 1.570 RESID 176 (Y): HA 4.130 4.130 4.304 -0.174 RESID 176 (Y): C 179.255 179.255 177.352 1.903 RESID 176 (Y): CA 62.373 62.373 60.244 2.129 RESID 176 (Y): CB 37.863 37.863 38.334 -0.471 RESID 176 (Y): H 8.839 8.839 7.885 0.954 RESID 177 (L): N 119.582 119.582 121.199 -1.617 RESID 177 (L): HA 3.723 3.723 3.747 -0.024 RESID 177 (L): C 177.979 177.979 178.230 -0.251 RESID 177 (L): CA 58.457 58.457 58.642 -0.185 RESID 177 (L): CB 41.276 41.276 42.210 -0.934 RESID 177 (L): H 8.762 8.762 8.573 0.189 RESID 178 (N): N 117.329 117.329 115.447 1.882 RESID 178 (N): HA 4.224 4.224 4.406 -0.182 RESID 178 (N): C 176.021 176.021 177.842 -1.821 RESID 178 (N): CA 55.843 55.843 55.875 -0.032 RESID 178 (N): CB 38.103 38.103 37.925 0.178 RESID 178 (N): H 8.343 8.343 8.200 0.143 RESID 179 (D): N 115.272 115.272 121.511 -6.239 RESID 179 (D): HA 4.689 4.689 4.342 0.347 RESID 179 (D): C 177.557 177.557 177.228 0.329 RESID 179 (D): CA 55.900 55.900 57.076 -1.176 RESID 179 (D): CB 39.279 39.279 40.614 -1.335 RESID 179 (D): H 8.440 8.440 7.689 0.751 RESID 180 (H): N 111.652 111.652 112.923 -1.271 RESID 180 (H): HA 4.319 4.319 4.731 -0.412 RESID 180 (H): C 175.479 175.479 176.467 -0.988 RESID 180 (H): CA 55.421 55.421 56.858 -1.437 RESID 180 (H): CB 29.609 29.609 31.932 -2.323 RESID 180 (H): H 8.095 8.095 7.441 0.653 RESID 181 (L): N 116.951 116.951 122.224 -5.273 RESID 181 (L): HA 4.346 4.346 4.449 -0.103 RESID 181 (L): C 176.160 176.160 177.771 -1.611 RESID 181 (L): CA 55.021 55.021 57.029 -2.008 RESID 181 (L): CB 41.756 41.756 42.068 -0.312 RESID 181 (L): H 7.203 7.203 8.057 -0.854 RESID 182 (E): N 121.444 121.444 120.862 0.582 RESID 182 (E): HA 4.020 4.020 3.864 0.156 RESID 182 (E): CA 61.014 61.014 61.502 -0.488 RESID 182 (E): CB 25.956 25.956 27.766 -1.810 RESID 182 (E): H 8.584 8.584 8.082 0.502 RESID 184 (W): N 117.788 117.788 118.394 -0.606 RESID 184 (W): C 179.217 179.217 178.425 0.792 RESID 184 (W): CA 65.672 65.672 59.631 6.041 RESID 184 (W): CB 29.073 29.073 29.334 -0.261 RESID 184 (W): H 7.065 7.065 7.175 -0.110 RESID 185 (I): N 121.986 121.986 117.135 4.851 RESID 185 (I): HA 3.909 3.909 3.907 0.002 RESID 185 (I): C 178.655 178.655 178.473 0.182 RESID 185 (I): CA 65.272 65.272 64.418 0.854 RESID 185 (I): CB 35.945 35.945 37.710 -1.765 RESID 185 (I): H 8.397 8.397 8.037 0.360 RESID 186 (Q): N 116.438 116.438 120.769 -4.331 RESID 186 (Q): HA 3.834 3.834 4.059 -0.225 RESID 186 (Q): C 179.035 179.035 178.006 1.029 RESID 186 (Q): CA 57.818 57.818 59.208 -1.390 RESID 186 (Q): CB 26.813 26.813 28.086 -1.273 RESID 186 (Q): H 8.363 8.363 7.658 0.705 RESID 187 (E): N 118.723 118.723 118.062 0.661 RESID 187 (E): HA 3.914 3.914 4.137 -0.223 RESID 187 (E): C 176.458 176.458 178.274 -1.816 RESID 187 (E): CA 57.019 57.019 58.200 -1.181 RESID 187 (E): CB 28.411 28.411 29.387 -0.976 RESID 187 (E): H 7.507 7.507 8.166 -0.659 RESID 188 (N): N 116.679 116.679 116.694 -0.015 RESID 188 (N): HA 4.292 4.292 4.718 -0.426 RESID 188 (N): C 173.620 173.620 176.341 -2.721 RESID 188 (N): CA 52.863 52.863 54.557 -1.694 RESID 188 (N): CB 36.721 36.721 39.161 -2.440 RESID 188 (N): H 7.090 7.090 7.926 -0.836 RESID 189 (G): N 104.897 104.897 104.557 0.340 RESID 189 (G): C 175.658 175.658 173.894 1.764 RESID 189 (G): CA 44.792 44.792 44.847 -0.055 RESID 189 (G): H 7.339 7.339 7.759 -0.420 RESID 190 (G): N 108.267 108.267 107.725 0.542 RESID 190 (G): C 173.021 173.021 174.949 -1.928 RESID 190 (G): CA 43.354 43.354 44.647 -1.293 RESID 190 (G): H 8.454 8.454 7.748 0.706 RESID 191 (W): N 118.009 118.009 123.501 -5.492 RESID 191 (W): HA 4.319 4.319 4.234 0.085 RESID 191 (W): C 178.136 178.136 175.827 2.309 RESID 191 (W): CA 59.416 59.416 60.292 -0.876 RESID 191 (W): CB 28.650 28.650 29.336 -0.686 RESID 191 (W): H 8.684 8.684 8.348 0.337 RESID 192 (D): N 117.348 117.348 118.059 -0.711 RESID 192 (D): HA 4.243 4.243 3.658 0.585 RESID 192 (D): C 179.058 179.058 177.458 1.600 RESID 192 (D): CA 56.859 56.859 56.328 0.532 RESID 192 (D): CB 39.279 39.279 39.766 -0.487 RESID 192 (D): H 8.843 8.843 7.688 1.155 RESID 193 (T): N 116.159 116.159 110.124 6.035 RESID 193 (T): HA 4.373 4.373 4.200 0.173 RESID 193 (T): C 174.979 174.979 175.552 -0.573 RESID 193 (T): CA 65.649 65.649 64.853 0.796 RESID 193 (T): CB 67.327 67.327 69.273 -1.946 RESID 193 (T): H 7.442 7.442 7.630 -0.188 RESID 194 (F): N 121.832 121.832 121.235 0.597 RESID 194 (F): HA 4.280 4.280 4.804 -0.524 RESID 194 (F): C 176.418 176.418 178.037 -1.619 RESID 194 (F): CA 61.014 61.014 60.031 0.983 RESID 194 (F): CB 36.881 36.881 39.289 -2.408 RESID 194 (F): H 6.528 6.528 8.711 -2.183 RESID 195 (V): N 117.028 117.028 119.614 -2.586 RESID 195 (V): HA 3.724 3.724 3.694 0.030 RESID 195 (V): C 178.078 178.078 177.264 0.814 RESID 195 (V): CA 65.752 65.752 66.170 -0.418 RESID 195 (V): CB 30.488 30.488 31.639 -1.151 RESID 195 (V): H 7.765 7.765 7.904 -0.139 RESID 196 (E): N 120.188 120.188 117.678 2.510 RESID 196 (E): HA 3.968 3.968 4.044 -0.076 RESID 196 (E): C 177.976 177.976 177.467 0.509 RESID 196 (E): CA 58.320 58.320 58.254 0.066 RESID 196 (E): CB 28.673 28.673 30.191 -1.518 RESID 196 (E): H 7.489 7.489 8.057 -0.568 RESID 197 (L): N 117.167 117.167 116.914 0.253 RESID 197 (L): HA 3.833 3.833 4.099 -0.266 RESID 197 (L): C 178.376 178.376 176.679 1.697 RESID 197 (L): CA 55.900 55.900 55.954 -0.054 RESID 197 (L): CB 42.395 42.395 39.776 2.619 RESID 197 (L): H 7.585 7.585 8.226 -0.641 RESID 198 (Y): N 115.527 115.527 119.238 -3.711 RESID 198 (Y): HA 4.184 4.184 4.262 -0.078 RESID 198 (Y): C 176.577 176.577 175.497 1.080 RESID 198 (Y): CA 58.377 58.377 60.001 -1.624 RESID 198 (Y): CB 37.521 37.521 38.643 -1.122 RESID 198 (Y): H 8.076 8.076 8.277 -0.201 RESID 199 (G): N 108.390 108.390 103.973 4.417 RESID 199 (G): C 173.640 173.640 175.705 -2.065 RESID 199 (G): CA 44.553 44.553 44.777 -0.224 RESID 199 (G): H 8.051 8.051 7.910 0.141 RESID 200 (N): N 118.395 118.395 119.889 -1.494 RESID 200 (N): HA 4.484 4.484 4.363 0.121 RESID 200 (N): C 175.081 175.081 176.386 -1.305 RESID 200 (N): CA 52.784 52.784 55.935 -3.151 RESID 200 (N): CB 37.441 37.441 38.544 -1.103 RESID 200 (N): H 8.334 8.334 7.722 0.612 RESID 201 (N): N 118.832 118.832 117.109 1.723 RESID 201 (N): HA 4.540 4.540 4.713 -0.173 RESID 201 (N): C 175.239 175.239 174.128 1.111 RESID 201 (N): CA 55.660 55.660 53.239 2.421 RESID 201 (N): CB 37.441 37.441 38.764 -1.323 RESID 201 (N): H 8.368 8.368 7.651 0.717 RESID 202 (A): N 123.342 123.342 121.233 2.109 RESID 202 (A): HA 4.243 4.243 4.395 -0.152 RESID 202 (A): C 178.056 178.056 176.611 1.445 RESID 202 (A): CA 52.384 52.384 52.461 -0.077 RESID 202 (A): CB 17.543 17.543 18.517 -0.974 RESID 202 (A): H 8.096 8.096 7.463 0.633 RESID 203 (A): N 121.662 121.662 120.414 1.248 RESID 203 (A): HA 4.076 4.076 4.413 -0.337 RESID 203 (A): C 178.056 178.056 176.993 1.063 RESID 203 (A): CA 52.224 52.224 51.519 0.705 RESID 203 (A): CB 17.303 17.303 18.448 -1.145 RESID 203 (A): H 8.056 8.056 7.804 0.252 RESID 204 (A): N 122.194 122.194 120.715 1.479 RESID 204 (A): HA 3.968 3.968 3.898 0.070 RESID 204 (A): C 178.516 178.516 177.443 1.073 RESID 204 (A): CA 52.384 52.384 53.139 -0.755 RESID 204 (A): CB 17.303 17.303 17.314 -0.011 RESID 204 (A): H 7.958 7.958 8.377 -0.419 RESID 205 (E): N 118.602 118.602 117.908 0.694 RESID 205 (E): HA 3.995 3.995 4.209 -0.214 RESID 205 (E): C 177.137 177.137 176.564 0.573 RESID 205 (E): CA 56.699 56.699 56.980 -0.281 RESID 205 (E): CB 28.411 28.411 29.949 -1.538 RESID 205 (E): H 8.206 8.206 8.708 -0.502 RESID 206 (S): N 115.357 115.357 113.504 1.853 RESID 206 (S): HA 4.184 4.184 4.403 -0.219 RESID 206 (S): C 174.719 174.719 174.860 -0.141 RESID 206 (S): CA 58.377 58.377 58.099 0.278 RESID 206 (S): CB 62.373 62.373 64.351 -1.978 RESID 206 (S): H 8.052 8.052 7.996 0.056 RESID 207 (R): N 121.838 121.838 120.801 1.037 RESID 207 (R): HA 4.157 4.157 4.095 0.062 RESID 207 (R): C 175.978 175.978 174.859 1.119 RESID 207 (R): CA 55.740 55.740 56.992 -1.252 RESID 207 (R): CB 28.571 28.571 30.639 -2.068 RESID 207 (R): H 8.007 8.007 8.317 -0.310 RESID 208 (K): N 121.204 121.204 119.679 1.525 RESID 208 (K): HA 4.211 4.211 4.447 -0.236 RESID 208 (K): C 177.157 177.157 176.866 0.291 RESID 208 (K): CA 56.220 56.220 56.196 0.024 RESID 208 (K): CB 31.128 31.128 33.646 -2.518 RESID 208 (K): H 8.178 8.178 8.437 -0.259 RESID 209 (G): N 109.526 109.526 106.827 2.699 RESID 209 (G): C 173.900 173.900 173.367 0.533 RESID 209 (G): CA 44.553 44.553 44.733 -0.180 RESID 209 (G): H 8.347 8.347 7.835 0.512 RESID 210 (Q): N 119.207 119.207 119.863 -0.656 RESID 210 (Q): HA 4.157 4.157 4.138 0.019 RESID 210 (Q): C 176.877 176.877 175.735 1.142 RESID 210 (Q): CA 55.101 55.101 57.504 -2.403 RESID 210 (Q): CB 28.011 28.011 27.421 0.590 RESID 210 (Q): H 8.060 8.060 8.500 -0.440 RESID 211 (E): N 121.114 121.114 120.654 0.460 RESID 211 (E): HA 4.187 4.187 3.960 0.227 RESID 211 (E): C 175.741 175.741 175.993 -0.252 RESID 211 (E): CA 56.300 56.300 58.089 -1.789 RESID 211 (E): CB 28.913 28.913 29.220 -0.307 RESID 211 (E): H 8.519 8.519 8.965 -0.446 N HA C CA CB H RESID 4 (M): 1.072 -0.580 0.229 -0.984 -5.505 -0.008 RESID 5 (S): 3.450 -0.308 1.048 -1.938 -1.700 -0.285 RESID 6 (Q): 4.099 -0.278 1.242 -0.152 -0.439 -0.166 RESID 7 (S): -2.055 0.238 -0.568 -5.686 -1.358 -0.159 RESID 8 (N): -0.136 -0.014 -0.191 -0.935 -0.950 0.424 RESID 9 (R): -1.195 -0.201 -1.317 -0.249 1.439 -0.598 RESID 10 (E): -3.866 -0.357 0.689 -0.339 -0.170 -0.483 RESID 11 (L): -0.002 -0.029 -1.036 -1.223 -1.536 0.015 RESID 12 (V): 0.590 -0.359 -0.976 1.838 0.173 -0.004 RESID 13 (V): -6.146 0.175 0.358 -1.571 -2.823 -0.054 RESID 14 (D): -0.412 -0.721 -1.812 0.904 1.867 -0.733 RESID 15 (F): 0.012 -0.005 -0.297 0.943 -0.475 0.699 RESID 16 (L): -4.882 -0.393 -3.191 -0.957 -1.639 -0.178 RESID 17 (S): -2.464 -0.380 -0.063 -0.546 -2.103 -0.214 RESID 18 (Y): -0.488 -0.195 -0.284 -2.551 -2.281 -0.169 RESID 19 (K): 0.409 -0.591 1.617 -2.734 -4.097 0.241 RESID 20 (L): -0.032 -0.330 0.778 -0.097 -2.889 -0.136 RESID 21 (S): 1.902 -0.026 1.575 -1.276 -1.009 -0.213 RESID 22 (Q): 2.786 -0.457 0.317 0.267 -1.625 -0.123 RESID 23 (K): -0.938 -0.230 -2.060 -3.784 -3.221 -0.675 RESID 24 (G): -0.734 ----- -0.345 -0.538 ----- -0.796 RESID 25 (Y): -0.060 0.316 0.328 -0.315 2.709 0.249 RESID 26 (S): 2.585 -0.019 -1.401 -1.971 0.440 0.302 RESID 27 (W): 3.345 -0.222 -0.629 -1.054 -0.249 0.838 RESID 28 (S): 2.487 0.062 1.470 -1.167 -0.812 -0.113 RESID 29 (Q): -1.806 -0.056 1.527 -2.095 -1.853 -0.535 RESID 30 (F): -3.174 -0.128 -1.934 -0.443 -1.516 -1.107 RESID 31 (S): -3.242 0.047 -1.399 -3.730 0.140 -0.369 RESID 32 (D): 3.637 -0.303 0.343 -0.685 -0.803 -0.173 RESID 33 (V): 0.882 -0.416 1.013 -0.972 -0.779 0.047 RESID 34 (E): 2.325 -0.476 -0.647 -1.331 -1.669 0.183 RESID 35 (E): 0.405 0.003 -0.610 -0.603 -1.480 -0.628 RESID 36 (N): 4.712 0.031 0.405 -1.582 0.203 -0.141 RESID 37 (R): 3.531 -0.020 1.695 -0.362 -3.788 0.519 RESID 38 (T): 2.345 -0.088 0.826 -1.115 -0.620 -0.106 RESID 39 (E): -0.208 -0.051 0.400 -1.759 -0.372 -0.026 RESID 40 (A): -2.174 -0.453 ----- -0.114 -2.644 0.145 RESID 42 (E): 0.371 -0.340 1.848 -0.893 -1.264 -0.235 RESID 43 (G): -1.532 ----- 0.047 -0.517 ----- -0.177 RESID 44 (T): -3.478 -0.123 0.787 -0.854 -0.389 0.007 RESID 45 (E): 0.641 -0.067 1.843 -0.489 -1.128 -0.049 RESID 46 (S): -1.044 -0.167 0.839 -1.005 -1.236 -0.209 RESID 47 (E): 3.695 ----- -0.155 0.180 -2.983 0.142 RESID 48 (M): 0.826 -0.112 0.441 -1.476 -3.854 0.248 RESID 49 (E): 8.457 -0.024 0.731 -1.303 1.933 -0.021 RESID 50 (T): 2.313 0.189 ----- -2.742 -0.711 0.237 RESID 52 (S): 2.355 -0.313 0.969 -0.789 -1.415 0.504 RESID 53 (A): 2.911 -0.446 1.875 -0.271 -2.288 0.182 RESID 54 (I): 1.341 0.416 1.254 -0.045 1.122 -0.247 RESID 55 (N): 3.508 0.149 -0.449 -1.350 1.088 -0.513 RESID 56 (G): 4.773 ----- -1.125 -0.836 ----- -0.207 RESID 57 (N): 0.139 -0.256 ----- -2.063 -2.230 0.190 RESID 59 (S): 3.888 -0.077 0.566 -1.369 -0.443 -0.236 RESID 60 (W): 1.947 -0.592 1.061 -0.873 -1.402 -0.453 RESID 61 (H): 7.556 -0.496 2.027 -1.921 -0.494 -0.360 RESID 62 (L): 3.444 -0.345 1.440 -1.152 -2.298 -0.039 RESID 63 (A): 0.742 -0.554 4.126 -0.080 -0.870 0.123 RESID 64 (D): -2.250 -0.768 -0.020 -0.928 -1.776 -0.800 RESID 65 (S): -0.808 -0.369 ----- -0.693 -1.571 0.194 RESID 67 (A): -0.077 0.073 0.430 -1.410 -0.982 -0.080 RESID 68 (V): 1.058 -0.009 ----- -3.172 1.462 -0.380 RESID 69 (N): 0.749 -0.712 0.632 -0.258 -1.550 -0.111 RESID 70 (G): -1.709 ----- 3.380 -0.397 ----- 0.147 RESID 71 (A): -4.995 -0.493 -1.124 0.005 -1.504 -0.201 RESID 72 (T): -1.763 -0.254 1.133 -0.801 -1.951 0.145 RESID 73 (G): -0.386 ----- 4.530 -1.283 ----- -0.051 RESID 74 (H): -0.619 -0.955 1.894 2.978 -5.327 -0.561 RESID 75 (S): 1.797 0.151 -0.382 1.912 -0.359 -0.204 RESID 76 (S): 0.830 0.245 1.683 0.201 -1.671 -0.064 RESID 77 (S): 4.105 0.169 0.587 -0.405 -0.552 0.341 RESID 78 (L): -0.834 -0.315 -0.470 -0.655 -1.546 -0.093 RESID 79 (D): -0.789 -0.421 -0.767 -0.347 -1.396 0.073 RESID 80 (A): 0.855 0.006 -3.137 -1.555 -1.716 -0.295 RESID 81 (R): 0.604 -0.863 0.759 4.287 0.090 -0.309 RESID 82 (E): 1.161 -0.284 0.604 0.455 -1.940 0.261 RESID 83 (V): -2.496 -0.043 1.280 -2.077 -3.513 0.010 RESID 84 (I): 6.603 -0.505 ----- -0.926 -2.864 0.648 RESID 86 (M): 5.945 -0.118 -2.547 -1.642 -2.563 0.057 RESID 87 (A): 3.899 -0.162 ----- -2.616 -1.821 0.829 RESID 88 (A): 0.419 -0.172 2.726 0.354 -2.269 0.142 RESID 89 (V): -4.073 0.256 -0.186 -4.553 -1.392 -0.786 RESID 90 (K): 5.593 0.191 -2.780 -2.878 -2.675 -0.160 RESID 91 (Q): -1.013 -0.102 -3.236 1.189 -2.827 0.384 RESID 92 (A): -5.581 -0.083 0.277 -1.185 -1.822 -0.503 RESID 93 (L): 1.749 0.097 0.163 -0.210 -1.082 0.436 RESID 94 (R): -0.666 0.895 0.295 0.158 -1.383 0.112 RESID 95 (E): -2.147 -0.081 1.066 -1.054 -1.433 -0.455 RESID 96 (A): 1.200 -0.231 1.840 -0.289 -0.694 0.819 RESID 97 (G): 2.261 ----- -0.767 -0.518 ----- 0.796 RESID 98 (D): -0.653 -0.294 0.672 0.067 -2.471 -0.295 RESID 99 (E): 0.999 -0.015 -0.691 -4.280 -1.220 0.171 RESID 100 (F): 3.291 -0.570 1.704 -3.107 -7.442 0.882 RESID 101 (E): -3.932 -0.407 -1.160 -2.188 -1.893 -0.557 RESID 102 (L): -3.763 -0.270 ----- 0.160 -1.530 -1.006 RESID 103 (R): -2.559 0.257 -0.437 -0.437 1.166 -0.389 RESID 104 (Y): 4.647 ----- 0.387 -2.677 -4.495 0.195 RESID 105 (R): -0.010 -0.381 -0.209 0.478 -0.244 -0.565 RESID 106 (R): -2.373 -0.243 1.386 -1.917 -3.049 0.261 RESID 107 (A): -2.480 -0.094 -1.917 1.537 -1.821 -0.458 RESID 108 (F): 4.717 -0.346 0.045 -0.017 1.228 0.388 RESID 109 (S): -3.510 -0.180 0.727 -2.065 ----- -0.323 RESID 110 (D): -2.822 -0.076 0.279 -0.305 -2.568 -0.189 RESID 111 (L): 0.336 -0.103 -1.414 -0.817 -0.526 -0.358 RESID 112 (T): -5.776 0.196 0.849 -2.353 -1.044 0.656 RESID 113 (S): -0.803 0.159 -0.316 -0.642 -0.592 -0.244 RESID 114 (Q): -0.142 -0.293 -0.921 -1.022 -1.294 0.212 RESID 115 (L): -1.185 -0.198 -0.704 -0.929 -0.028 -0.289 RESID 116 (H): 5.785 0.031 -0.137 0.121 1.063 0.550 RESID 117 (I): 2.457 0.261 1.005 -1.998 -1.136 0.561 RESID 118 (T): -6.164 -0.659 ----- -0.685 -6.721 0.411 RESID 120 (G): -0.605 ----- 5.279 -1.645 ----- -0.051 RESID 121 (T): 5.400 -0.348 4.215 -2.912 -5.541 -0.113 RESID 122 (A): -2.566 -0.482 0.776 0.337 -0.414 0.094 RESID 123 (Y): -0.517 0.584 -0.366 -0.915 -0.706 0.258 RESID 124 (Q): -3.500 -0.101 -0.036 0.580 -1.078 0.861 RESID 125 (S): -1.726 -0.148 3.340 0.200 -1.441 -0.008 RESID 126 (F): -8.152 0.252 -2.640 -0.478 -1.134 -1.507 RESID 127 (E): 0.426 -0.237 -1.549 -1.695 -0.704 0.360 RESID 128 (Q): -4.868 -0.313 0.002 -0.810 -1.570 0.135 RESID 129 (V): -0.879 0.066 -0.396 -1.300 -0.749 -0.826 RESID 130 (V): -0.667 -0.015 -0.733 -6.987 -1.142 0.312 RESID 131 (N): -1.124 -0.269 1.428 -1.720 -1.974 -0.106 RESID 132 (E): -0.562 -0.276 -0.329 -0.868 -2.511 -0.833 RESID 133 (L): 1.465 -0.139 0.445 0.146 -2.121 -0.163 RESID 134 (F): -3.502 -0.879 0.546 0.796 -2.274 -1.081 RESID 135 (R): 3.807 -0.234 0.469 0.301 -2.321 -0.167 RESID 136 (D): 3.669 0.156 -0.476 0.141 -1.782 0.606 RESID 137 (G): 0.717 ----- 0.064 -1.196 ----- 0.078 RESID 138 (V): -1.115 0.013 0.675 0.457 -1.095 0.625 RESID 139 (N): -7.205 -0.764 -1.298 -2.295 -0.981 -2.040 RESID 140 (W): -2.516 -0.061 -0.602 0.391 1.061 -0.423 RESID 141 (G): -0.493 ----- 1.004 -0.145 ----- -0.121 RESID 142 (R): -1.041 -0.185 -1.067 -0.396 -0.461 0.476 RESID 143 (I): 0.185 -0.184 0.308 1.106 -2.825 -0.939 RESID 144 (V): 1.539 0.450 -0.137 0.942 -1.707 0.680 RESID 145 (A): -1.053 -0.337 -1.112 -0.297 -1.250 -0.151 RESID 146 (F): 0.479 0.330 0.238 -1.657 -1.198 -0.191 RESID 147 (F): 1.442 -0.346 0.673 -1.597 1.293 0.131 RESID 148 (S): -2.142 0.693 1.242 1.783 -1.024 0.934 RESID 149 (F): 2.088 -0.435 -0.801 -0.565 -1.327 1.129 RESID 150 (G): 0.187 ----- 0.777 1.686 ----- -0.154 RESID 151 (G): -0.869 ----- -1.126 1.751 ----- 0.564 RESID 152 (A): -0.584 -0.378 -0.765 0.092 -1.913 0.072 RESID 153 (L): 1.200 -0.435 2.106 -2.440 -1.186 0.526 RESID 154 (C): 1.057 -0.068 ----- 1.556 -1.057 0.338 RESID 155 (V): -2.611 0.008 -0.305 0.037 -1.142 0.426 RESID 156 (E): -1.010 -0.271 -0.804 -1.058 -2.045 0.319 RESID 157 (S): -1.921 ----- -1.606 0.817 -2.068 -0.953 RESID 158 (V): -0.328 -0.218 0.744 -0.511 -1.777 -0.305 RESID 159 (D): 3.085 -0.408 0.457 0.183 -1.110 0.369 RESID 160 (K): -0.562 -0.225 -1.247 -1.882 -2.778 -0.338 RESID 161 (E): -4.789 -0.719 0.580 -0.104 -7.896 0.195 RESID 162 (M): 2.133 -0.614 0.974 -2.956 -4.216 0.690 RESID 163 (Q): -2.594 -0.089 -0.598 -0.020 -2.341 -0.159 RESID 164 (V): -3.425 0.115 -1.174 -1.881 -1.635 0.094 RESID 165 (L): -2.613 -0.395 -4.000 -1.716 -1.451 -0.245 RESID 166 (V): -0.254 0.209 -0.277 0.464 -2.389 -0.589 RESID 167 (S): -3.535 ----- 0.327 -1.515 -1.436 0.286 RESID 168 (R): 0.183 -0.365 -3.166 -1.761 -2.349 -1.319 RESID 169 (I): 1.595 0.063 0.126 -0.361 -0.822 -0.078 RESID 170 (A): -2.896 -0.082 0.018 -0.916 -1.415 -0.676 RESID 171 (A): -1.691 -0.144 0.954 -0.389 -1.907 -0.449 RESID 172 (W): 2.949 0.177 0.025 -2.593 -1.771 1.136 RESID 173 (M): -1.963 -0.080 -1.821 1.681 -3.283 1.362 RESID 174 (A): 0.490 0.070 -0.732 -0.456 -1.288 0.424 RESID 175 (T): -0.485 -0.024 -1.874 -0.804 -1.040 0.747 RESID 176 (Y): 1.570 -0.174 1.903 2.129 -0.471 0.954 RESID 177 (L): -1.617 -0.024 -0.251 -0.185 -0.934 0.189 RESID 178 (N): 1.882 -0.182 -1.821 -0.032 0.178 0.143 RESID 179 (D): -6.239 0.347 0.329 -1.176 -1.335 0.751 RESID 180 (H): -1.271 -0.412 -0.988 -1.437 -2.323 0.653 RESID 181 (L): -5.273 -0.103 -1.611 -2.008 -0.312 -0.854 RESID 182 (E): 0.582 0.156 ----- -0.488 -1.810 0.502 RESID 184 (W): -0.606 ----- 0.792 6.041 -0.261 -0.110 RESID 185 (I): 4.851 0.002 0.182 0.854 -1.765 0.360 RESID 186 (Q): -4.331 -0.225 1.029 -1.390 -1.273 0.705 RESID 187 (E): 0.661 -0.223 -1.816 -1.181 -0.976 -0.659 RESID 188 (N): -0.015 -0.426 -2.721 -1.694 -2.440 -0.836 RESID 189 (G): 0.340 ----- 1.764 -0.055 ----- -0.420 RESID 190 (G): 0.542 ----- -1.928 -1.293 ----- 0.706 RESID 191 (W): -5.492 0.085 2.309 -0.876 -0.686 0.337 RESID 192 (D): -0.711 0.585 1.600 0.532 -0.487 1.155 RESID 193 (T): 6.035 0.173 -0.573 0.796 -1.946 -0.188 RESID 194 (F): 0.597 -0.524 -1.619 0.983 -2.408 -2.183 RESID 195 (V): -2.586 0.030 0.814 -0.418 -1.151 -0.139 RESID 196 (E): 2.510 -0.076 0.509 0.066 -1.518 -0.568 RESID 197 (L): 0.253 -0.266 1.697 -0.054 2.619 -0.641 RESID 198 (Y): -3.711 -0.078 1.080 -1.624 -1.122 -0.201 RESID 199 (G): 4.417 ----- -2.065 -0.224 ----- 0.141 RESID 200 (N): -1.494 0.121 -1.305 -3.151 -1.103 0.612 RESID 201 (N): 1.723 -0.173 1.111 2.421 -1.323 0.717 RESID 202 (A): 2.109 -0.152 1.445 -0.077 -0.974 0.633 RESID 203 (A): 1.248 -0.337 1.063 0.705 -1.145 0.252 RESID 204 (A): 1.479 0.070 1.073 -0.755 -0.011 -0.419 RESID 205 (E): 0.694 -0.214 0.573 -0.281 -1.538 -0.502 RESID 206 (S): 1.853 -0.219 -0.141 0.278 -1.978 0.056 RESID 207 (R): 1.037 0.062 1.119 -1.252 -2.068 -0.310 RESID 208 (K): 1.525 -0.236 0.291 0.024 -2.518 -0.259 RESID 209 (G): 2.699 ----- 0.533 -0.180 ----- 0.512 RESID 210 (Q): -0.656 0.019 1.142 -2.403 0.590 -0.440 RESID 211 (E): 0.460 0.227 -0.252 -1.789 -0.307 -0.446 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 202 Average Difference: -0.019 +/- 2.857 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 211 Average Difference: 0.109 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.433 ppm Count: 190 Average Difference: -0.128 +/- 1.432 ppm DATA CS_STAT_INFO CA RMS: 1.633 ppm Count: 202 Average Difference: 0.714 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 2.146 ppm Count: 186 Average Difference: 1.387 +/- 1.642 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 202 Average Difference: 0.030 +/- 0.539 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 118.735 -1.446 RESID 2 (H): CA 56.562 56.562 54.669 1.893 RESID 2 (H): CB 38.023 38.023 31.047 6.976 RESID 2 (H): H 7.364 7.364 7.937 -0.573 RESID 4 (M): N 119.272 119.272 118.590 0.682 RESID 4 (M): HA 4.120 4.120 4.784 -0.664 RESID 4 (M): C 176.438 176.438 175.299 1.139 RESID 4 (M): CA 55.341 55.341 54.355 0.986 RESID 4 (M): CB 29.313 29.313 34.021 -4.708 RESID 4 (M): H 8.114 8.114 7.696 0.418 RESID 5 (S): N 116.171 116.171 112.006 4.165 RESID 5 (S): HA 4.169 4.169 3.617 0.552 RESID 5 (S): C 174.320 174.320 172.877 1.443 RESID 5 (S): CA 57.898 57.898 59.519 -1.621 RESID 5 (S): CB 62.533 62.533 62.593 -0.060 RESID 5 (S): H 8.224 8.224 8.057 0.167 RESID 6 (Q): N 122.317 122.317 112.516 9.801 RESID 6 (Q): HA 4.224 4.224 4.383 -0.159 RESID 6 (Q): C 176.418 176.418 175.624 0.794 RESID 6 (Q): CA 55.900 55.900 55.582 0.318 RESID 6 (Q): CB 28.810 28.810 28.790 0.020 RESID 6 (Q): H 8.333 8.333 7.991 0.342 RESID 7 (S): N 116.584 116.584 117.282 -0.698 RESID 7 (S): HA 4.292 4.292 4.072 0.221 RESID 7 (S): C 175.441 175.441 175.960 -0.519 RESID 7 (S): CA 57.681 57.681 60.798 -3.117 RESID 7 (S): CB 61.916 61.916 63.218 -1.302 RESID 7 (S): H 8.221 8.221 8.559 -0.338 RESID 8 (N): N 119.382 119.382 120.630 -1.248 RESID 8 (N): HA 4.508 4.508 4.591 -0.083 RESID 8 (N): C 177.259 177.259 177.367 -0.108 RESID 8 (N): CA 55.284 55.284 56.314 -1.030 RESID 8 (N): CB 36.664 36.664 37.836 -1.172 RESID 8 (N): H 8.388 8.388 9.023 -0.635 RESID 9 (R): N 119.216 119.216 118.885 0.331 RESID 9 (R): HA 3.865 3.865 4.027 -0.162 RESID 9 (R): C 176.817 176.817 178.192 -1.375 RESID 9 (R): CA 58.879 58.879 59.137 -0.258 RESID 9 (R): CB 31.310 31.310 29.564 1.746 RESID 9 (R): H 7.814 7.814 8.188 -0.374 RESID 10 (E): N 117.009 117.009 121.321 -4.312 RESID 10 (E): HA 3.833 3.833 4.023 -0.190 RESID 10 (E): C 179.475 179.475 178.603 0.872 RESID 10 (E): CA 58.800 58.800 59.062 -0.262 RESID 10 (E): CB 28.993 28.993 29.681 -0.688 RESID 10 (E): H 7.959 7.959 7.926 0.033 RESID 11 (L): N 119.956 119.956 121.093 -1.137 RESID 11 (L): HA 4.132 4.132 3.761 0.371 RESID 11 (L): C 178.096 178.096 178.643 -0.547 RESID 11 (L): CA 57.201 57.201 58.259 -1.058 RESID 11 (L): CB 39.918 39.918 41.793 -1.875 RESID 11 (L): H 7.806 7.806 8.253 -0.447 RESID 12 (V): N 117.702 117.702 118.369 -0.667 RESID 12 (V): HA 3.667 3.667 3.677 -0.010 RESID 12 (V): C 176.997 176.997 178.007 -1.010 RESID 12 (V): CA 67.088 67.088 66.155 0.933 RESID 12 (V): CB 30.968 30.968 32.167 -1.199 RESID 12 (V): H 7.690 7.690 7.541 0.149 RESID 13 (V): N 116.390 116.390 120.725 -4.335 RESID 13 (V): HA 3.779 3.779 3.547 0.232 RESID 13 (V): C 178.416 178.416 177.252 1.164 RESID 13 (V): CA 65.912 65.912 67.172 -1.260 RESID 13 (V): CB 28.593 28.593 31.800 -3.207 RESID 13 (V): H 8.238 8.238 8.230 0.008 RESID 14 (D): N 120.318 120.318 119.993 0.325 RESID 14 (D): HA 3.872 3.872 4.383 -0.511 RESID 14 (D): C 177.040 177.040 177.748 -0.708 RESID 14 (D): CA 57.978 57.978 57.379 0.599 RESID 14 (D): CB 42.258 42.258 40.918 1.340 RESID 14 (D): H 7.954 7.954 8.668 -0.714 RESID 15 (F): N 119.817 119.817 119.186 0.631 RESID 15 (F): HA 4.150 4.150 4.234 -0.084 RESID 15 (F): C 177.876 177.876 178.094 -0.218 RESID 15 (F): CA 62.475 62.475 61.621 0.854 RESID 15 (F): CB 38.582 38.582 38.905 -0.323 RESID 15 (F): H 8.293 8.293 7.752 0.541 RESID 16 (L): N 116.294 116.294 120.619 -4.325 RESID 16 (L): HA 3.816 3.816 3.897 -0.081 RESID 16 (L): C 175.618 175.618 178.772 -3.154 RESID 16 (L): CA 57.578 57.578 57.716 -0.138 RESID 16 (L): CB 40.340 40.340 41.759 -1.419 RESID 16 (L): H 8.736 8.736 7.613 1.123 RESID 17 (S): N 113.580 113.580 114.169 -0.589 RESID 17 (S): HA 3.771 3.771 3.723 0.048 RESID 17 (S): C 176.980 176.980 176.522 0.458 RESID 17 (S): CA 61.654 61.654 61.501 0.153 RESID 17 (S): CB 60.854 60.854 63.345 -2.491 RESID 17 (S): H 8.352 8.352 7.853 0.499 RESID 18 (Y): N 124.508 124.508 121.871 2.637 RESID 18 (Y): HA 4.184 4.184 4.216 -0.032 RESID 18 (Y): C 177.996 177.996 177.472 0.524 RESID 18 (Y): CA 59.279 59.279 62.003 -2.724 RESID 18 (Y): CB 36.345 36.345 38.613 -2.268 RESID 18 (Y): H 8.192 8.192 8.996 -0.804 RESID 19 (K): N 119.766 119.766 119.950 -0.184 RESID 19 (K): HA 3.742 3.742 4.063 -0.321 RESID 19 (K): C 179.974 179.974 178.989 0.985 RESID 19 (K): CA 56.083 56.083 59.000 -2.917 RESID 19 (K): CB 28.650 28.650 32.283 -3.633 RESID 19 (K): H 8.224 8.224 7.842 0.382 RESID 20 (L): N 118.032 118.032 119.518 -1.486 RESID 20 (L): HA 3.968 3.968 3.930 0.038 RESID 20 (L): C 179.654 179.654 178.709 0.945 RESID 20 (L): CA 57.978 57.978 57.947 0.031 RESID 20 (L): CB 39.438 39.438 41.541 -2.103 RESID 20 (L): H 8.538 8.538 8.434 0.104 RESID 21 (S): N 117.253 117.253 113.793 3.460 RESID 21 (S): HA 4.292 4.292 4.311 -0.019 RESID 21 (S): C 178.356 178.356 177.173 1.183 RESID 21 (S): CA 60.375 60.375 61.045 -0.671 RESID 21 (S): CB 61.836 61.836 62.941 -1.105 RESID 21 (S): H 8.265 8.265 8.069 0.196 RESID 22 (Q): N 122.555 122.555 119.915 2.640 RESID 22 (Q): HA 3.806 3.806 4.195 -0.389 RESID 22 (Q): C 176.997 176.997 176.633 0.364 RESID 22 (Q): CA 57.578 57.578 57.931 -0.353 RESID 22 (Q): CB 27.132 27.132 28.901 -1.769 RESID 22 (Q): H 7.614 7.614 7.607 0.007 RESID 23 (K): N 116.070 116.070 115.977 0.093 RESID 23 (K): HA 4.238 4.238 4.590 -0.352 RESID 23 (K): C 175.419 175.419 176.205 -0.786 RESID 23 (K): CA 52.943 52.943 55.687 -2.744 RESID 23 (K): CB 31.048 31.048 34.191 -3.143 RESID 23 (K): H 7.149 7.149 7.513 -0.364 RESID 24 (G): N 105.373 105.373 105.765 -0.392 RESID 24 (G): C 173.680 173.680 173.866 -0.186 RESID 24 (G): CA 44.313 44.313 45.488 -1.175 RESID 24 (G): H 7.510 7.510 7.729 -0.219 RESID 25 (Y): N 119.630 119.630 115.738 3.892 RESID 25 (Y): HA 4.447 4.447 4.109 0.338 RESID 25 (Y): C 174.779 174.779 175.312 -0.533 RESID 25 (Y): CA 57.761 57.761 57.739 0.023 RESID 25 (Y): CB 39.301 39.301 35.306 3.995 RESID 25 (Y): H 7.811 7.811 7.878 -0.067 RESID 26 (S): N 115.692 115.692 112.692 3.000 RESID 26 (S): HA 4.184 4.184 4.466 -0.282 RESID 26 (S): C 173.860 173.860 175.380 -1.520 RESID 26 (S): CA 56.083 56.083 58.599 -2.515 RESID 26 (S): CB 63.275 63.275 63.825 -0.550 RESID 26 (S): H 8.465 8.465 7.966 0.499 RESID 27 (W): N 126.635 126.635 124.302 2.333 RESID 27 (W): HA 4.211 4.211 4.442 -0.231 RESID 27 (W): C 176.278 176.278 177.972 -1.694 RESID 27 (W): CA 58.400 58.400 61.454 -3.054 RESID 27 (W): CB 29.210 29.210 29.471 -0.261 RESID 27 (W): H 8.784 8.784 8.614 0.170 RESID 28 (S): N 113.615 113.615 112.997 0.618 RESID 28 (S): HA 4.238 4.238 4.126 0.112 RESID 28 (S): C 177.719 177.719 176.707 1.012 RESID 28 (S): CA 58.640 58.640 61.075 -2.435 RESID 28 (S): CB 61.996 61.996 62.348 -0.352 RESID 28 (S): H 8.060 8.060 8.502 -0.442 RESID 29 (Q): N 119.782 119.782 122.132 -2.350 RESID 29 (Q): HA 4.147 4.147 4.189 -0.042 RESID 29 (Q): C 179.435 179.435 178.010 1.425 RESID 29 (Q): CA 56.379 56.379 58.637 -2.258 RESID 29 (Q): CB 27.235 27.235 28.819 -1.584 RESID 29 (Q): H 7.335 7.335 7.550 -0.215 RESID 30 (F): N 114.022 114.022 115.380 -1.358 RESID 30 (F): HA 4.633 4.633 4.551 0.082 RESID 30 (F): C 175.141 175.141 175.704 -0.563 RESID 30 (F): CA 56.163 56.163 57.065 -0.902 RESID 30 (F): CB 37.840 37.840 38.656 -0.816 RESID 30 (F): H 6.758 6.758 7.976 -1.218 RESID 31 (S): N 114.591 114.591 114.421 0.170 RESID 31 (S): HA 4.238 4.238 3.811 0.427 RESID 31 (S): C 173.660 173.660 174.742 -1.082 RESID 31 (S): CA 57.841 57.841 59.935 -2.094 RESID 31 (S): CB 63.275 63.275 63.263 0.012 RESID 31 (S): H 7.464 7.464 7.306 0.158 RESID 32 (D): N 122.131 122.131 117.118 5.013 RESID 32 (D): HA 4.466 4.466 4.348 0.118 RESID 32 (D): C 175.938 175.938 175.814 0.124 RESID 32 (D): CA 53.446 53.446 55.399 -1.953 RESID 32 (D): CB 39.701 39.701 39.038 0.663 RESID 32 (D): H 8.223 8.223 8.393 -0.170 RESID 33 (V): N 118.757 118.757 110.615 8.142 RESID 33 (V): HA 3.860 3.860 4.270 -0.410 RESID 33 (V): C 176.001 176.001 174.900 1.101 RESID 33 (V): CA 61.574 61.574 61.562 0.012 RESID 33 (V): CB 31.310 31.310 33.512 -2.202 RESID 33 (V): H 7.819 7.819 7.691 0.128 RESID 34 (E): N 123.761 123.761 119.012 4.749 RESID 34 (E): HA 3.919 3.919 3.963 -0.044 RESID 34 (E): C 176.340 176.340 175.707 0.633 RESID 34 (E): CA 55.523 55.523 57.443 -1.920 RESID 34 (E): CB 28.993 28.993 29.102 -0.109 RESID 34 (E): H 8.310 8.310 8.125 0.185 RESID 35 (E): N 121.432 121.432 117.249 4.183 RESID 35 (E): HA 4.224 4.224 3.969 0.255 RESID 35 (E): C 175.838 175.838 174.684 1.154 RESID 35 (E): CA 56.163 56.163 57.712 -1.550 RESID 35 (E): CB 28.913 28.913 28.878 0.035 RESID 35 (E): H 8.026 8.026 8.306 -0.280 RESID 36 (N): N 119.135 119.135 120.214 -1.079 RESID 36 (N): HA 4.481 4.481 5.184 -0.703 RESID 36 (N): C 174.719 174.719 173.382 1.337 RESID 36 (N): CA 52.704 52.704 52.374 0.330 RESID 36 (N): CB 37.680 37.680 39.517 -1.837 RESID 36 (N): H 8.364 8.364 8.449 -0.085 RESID 37 (R): N 121.686 121.686 122.164 -0.478 RESID 37 (R): HA 4.410 4.410 4.620 -0.210 RESID 37 (R): C 176.158 176.158 174.726 1.432 RESID 37 (R): CA 55.261 55.261 55.655 -0.394 RESID 37 (R): CB 29.290 29.290 33.562 -4.272 RESID 37 (R): H 8.192 8.192 9.183 -0.991 RESID 38 (T): N 115.736 115.736 114.070 1.666 RESID 38 (T): HA 4.206 4.206 4.046 0.160 RESID 38 (T): C 174.120 174.120 173.056 1.064 RESID 38 (T): CA 61.254 61.254 63.360 -2.106 RESID 38 (T): CB 68.686 68.686 68.149 0.537 RESID 38 (T): H 8.167 8.167 8.651 -0.484 RESID 39 (E): N 123.072 123.072 117.797 5.275 RESID 39 (E): HA 4.103 4.103 4.517 -0.414 RESID 39 (E): C 175.359 175.359 175.959 -0.600 RESID 39 (E): CA 55.341 55.341 54.342 1.000 RESID 39 (E): CB 29.050 29.050 31.117 -2.067 RESID 39 (E): H 8.292 8.292 7.711 0.581 RESID 40 (A): N 126.162 126.162 122.802 3.360 RESID 40 (A): HA 4.169 4.169 4.306 -0.137 RESID 40 (A): CA 49.587 49.587 51.460 -1.873 RESID 40 (A): CB 16.824 16.824 18.341 -1.517 RESID 40 (A): H 8.253 8.253 8.363 -0.110 RESID 42 (E): N 121.009 121.009 121.607 -0.598 RESID 42 (E): HA 4.049 4.049 4.145 -0.096 RESID 42 (E): C 176.857 176.857 177.631 -0.774 RESID 42 (E): CA 56.322 56.322 56.961 -0.639 RESID 42 (E): CB 29.233 29.233 30.304 -1.071 RESID 42 (E): H 8.447 8.447 8.509 -0.062 RESID 43 (G): N 110.039 110.039 108.346 1.693 RESID 43 (G): C 174.180 174.180 174.592 -0.412 RESID 43 (G): CA 44.496 44.496 44.639 -0.144 RESID 43 (G): H 8.406 8.406 8.795 -0.389 RESID 44 (T): N 113.014 113.014 114.729 -1.715 RESID 44 (T): HA 4.130 4.130 3.941 0.189 RESID 44 (T): C 174.599 174.599 174.332 0.267 RESID 44 (T): CA 61.174 61.174 63.392 -2.218 RESID 44 (T): CB 68.766 68.766 68.482 0.284 RESID 44 (T): H 7.952 7.952 7.995 -0.043 RESID 45 (E): N 122.904 122.904 118.459 4.445 RESID 45 (E): HA 4.157 4.157 4.533 -0.376 RESID 45 (E): C 177.119 177.119 176.211 0.908 RESID 45 (E): CA 56.140 56.140 55.731 0.409 RESID 45 (E): CB 28.571 28.571 30.162 -1.591 RESID 45 (E): H 8.524 8.524 8.385 0.139 RESID 46 (S): N 115.236 115.236 116.852 -1.616 RESID 46 (S): HA 4.120 4.120 4.427 -0.307 RESID 46 (S): C 176.320 176.320 176.248 0.072 RESID 46 (S): CA 58.240 58.240 61.382 -3.142 RESID 46 (S): CB 62.236 62.236 63.324 -1.088 RESID 46 (S): H 8.053 8.053 8.304 -0.251 RESID 47 (E): N 122.899 122.899 121.418 1.481 RESID 47 (E): C 177.319 177.319 177.615 -0.296 RESID 47 (E): CA 56.882 56.882 58.219 -1.337 RESID 47 (E): CB 27.155 27.155 29.192 -2.037 RESID 47 (E): H 8.455 8.455 8.543 -0.088 RESID 48 (M): N 119.852 119.852 116.850 3.002 RESID 48 (M): HA 4.076 4.076 4.172 -0.096 RESID 48 (M): C 176.280 176.280 177.798 -1.518 RESID 48 (M): CA 55.204 55.204 57.832 -2.628 RESID 48 (M): CB 28.993 28.993 32.788 -3.795 RESID 48 (M): H 8.112 8.112 7.488 0.624 RESID 49 (E): N 121.542 121.542 117.508 4.034 RESID 49 (E): HA 4.049 4.049 4.495 -0.446 RESID 49 (E): C 175.978 175.978 177.194 -1.216 RESID 49 (E): CA 55.843 55.843 57.182 -1.339 RESID 49 (E): CB 28.970 28.970 32.680 -3.710 RESID 49 (E): H 8.318 8.318 7.880 0.438 RESID 50 (T): N 117.711 117.711 111.095 6.616 RESID 50 (T): HA 4.400 4.400 4.819 -0.419 RESID 50 (T): CA 58.959 58.959 58.487 0.472 RESID 50 (T): CB 68.606 68.606 70.196 -1.590 RESID 50 (T): H 8.161 8.161 7.687 0.474 RESID 52 (S): N 115.578 115.578 112.618 2.960 RESID 52 (S): HA 4.206 4.206 4.481 -0.275 RESID 52 (S): C 174.200 174.200 172.806 1.394 RESID 52 (S): CA 57.818 57.818 58.231 -0.413 RESID 52 (S): CB 62.613 62.613 62.997 -0.384 RESID 52 (S): H 8.273 8.273 7.828 0.445 RESID 53 (A): N 125.481 125.481 122.791 2.690 RESID 53 (A): HA 4.130 4.130 4.595 -0.465 RESID 53 (A): C 177.676 177.676 177.034 0.642 RESID 53 (A): CA 51.665 51.665 52.626 -0.961 RESID 53 (A): CB 17.783 17.783 19.950 -2.167 RESID 53 (A): H 8.198 8.198 7.920 0.278 RESID 54 (I): N 118.559 118.559 114.288 4.271 RESID 54 (I): HA 4.002 4.002 4.226 -0.224 RESID 54 (I): C 175.861 175.861 175.367 0.494 RESID 54 (I): CA 61.494 61.494 61.936 -0.442 RESID 54 (I): CB 37.304 37.304 38.886 -1.583 RESID 54 (I): H 7.931 7.931 7.827 0.104 RESID 55 (N): N 121.305 121.305 118.219 3.086 RESID 55 (N): HA 4.603 4.603 4.748 -0.145 RESID 55 (N): C 175.159 175.159 176.230 -1.071 RESID 55 (N): CA 52.646 52.646 53.255 -0.609 RESID 55 (N): CB 37.783 37.783 39.281 -1.498 RESID 55 (N): H 8.354 8.354 8.335 0.019 RESID 56 (G): N 108.575 108.575 108.346 0.229 RESID 56 (G): C 173.083 173.083 173.920 -0.837 RESID 56 (G): CA 44.393 44.393 44.490 -0.097 RESID 56 (G): H 8.135 8.135 8.517 -0.382 RESID 57 (N): N 118.964 118.964 120.016 -1.052 RESID 57 (N): HA 4.577 4.577 4.712 -0.135 RESID 57 (N): CA 50.249 50.249 51.163 -0.914 RESID 57 (N): CB 36.824 36.824 38.449 -1.625 RESID 57 (N): H 8.023 8.023 7.608 0.415 RESID 59 (S): N 114.705 114.705 118.581 -3.876 RESID 59 (S): HA 4.130 4.130 4.187 -0.057 RESID 59 (S): C 174.182 174.182 174.746 -0.564 RESID 59 (S): CA 58.217 58.217 59.366 -1.149 RESID 59 (S): CB 62.133 62.133 63.382 -1.249 RESID 59 (S): H 8.199 8.199 8.289 -0.090 RESID 60 (W): N 121.696 121.696 119.643 2.053 RESID 60 (W): HA 4.174 4.174 4.390 -0.216 RESID 60 (W): C 177.557 177.557 175.607 1.950 RESID 60 (W): CA 56.482 56.482 57.099 -0.617 RESID 60 (W): CB 28.274 28.274 28.295 -0.021 RESID 60 (W): H 7.732 7.732 8.386 -0.654 RESID 61 (H): N 126.461 126.461 115.093 11.368 RESID 61 (H): HA 4.094 4.094 4.448 -0.354 RESID 61 (H): C 177.557 177.557 175.587 1.970 RESID 61 (H): CA 56.379 56.379 55.241 1.138 RESID 61 (H): CB 30.032 30.032 29.706 0.326 RESID 61 (H): H 7.869 7.869 7.469 0.400 RESID 62 (L): N 122.899 122.899 120.484 2.415 RESID 62 (L): HA 4.262 4.262 3.986 0.276 RESID 62 (L): C 176.717 176.717 175.552 1.165 RESID 62 (L): CA 53.982 53.982 54.839 -0.857 RESID 62 (L): CB 40.477 40.477 41.075 -0.598 RESID 62 (L): H 7.804 7.804 8.129 -0.325 RESID 63 (A): N 123.773 123.773 121.160 2.613 RESID 63 (A): HA 4.049 4.049 4.415 -0.366 RESID 63 (A): C 179.954 179.954 175.806 4.148 RESID 63 (A): CA 51.448 51.448 51.727 -0.279 RESID 63 (A): CB 17.383 17.383 19.340 -1.957 RESID 63 (A): H 8.087 8.087 7.315 0.772 RESID 64 (D): N 118.510 118.510 122.288 -3.778 RESID 64 (D): HA 4.080 4.080 4.644 -0.564 RESID 64 (D): C 175.601 175.601 175.436 0.165 RESID 64 (D): CA 53.366 53.366 54.178 -0.812 RESID 64 (D): CB 39.941 39.941 41.067 -1.126 RESID 64 (D): H 8.091 8.091 8.527 -0.436 RESID 65 (S): N 116.189 116.189 116.136 0.053 RESID 65 (S): HA 4.576 4.576 4.959 -0.383 RESID 65 (S): CA 55.443 55.443 56.502 -1.059 RESID 65 (S): CB 62.396 62.396 63.928 -1.532 RESID 65 (S): H 7.978 7.978 7.802 0.176 RESID 67 (A): N 123.399 123.399 128.576 -5.177 RESID 67 (A): HA 4.200 4.200 4.075 0.125 RESID 67 (A): C 177.579 177.579 177.310 0.269 RESID 67 (A): CA 51.528 51.528 53.262 -1.734 RESID 67 (A): CB 17.566 17.566 19.028 -1.462 RESID 67 (A): H 8.173 8.173 8.409 -0.236 RESID 68 (V): N 118.835 118.835 117.806 1.029 RESID 68 (V): HA 3.798 3.798 3.815 -0.017 RESID 68 (V): CA 61.037 61.037 63.196 -2.159 RESID 68 (V): CB 31.310 31.310 29.773 1.537 RESID 68 (V): H 7.927 7.927 8.319 -0.392 RESID 69 (N): N 121.197 121.197 121.777 -0.580 RESID 69 (N): HA 4.026 4.026 4.739 -0.713 RESID 69 (N): C 175.399 175.399 175.462 -0.063 RESID 69 (N): CA 52.726 52.726 53.765 -1.039 RESID 69 (N): CB 37.783 37.783 40.060 -2.277 RESID 69 (N): H 8.353 8.353 8.463 -0.110 RESID 70 (G): N 109.223 109.223 109.366 -0.143 RESID 70 (G): C 177.057 177.057 173.170 3.887 RESID 70 (G): CA 44.553 44.553 45.385 -0.832 RESID 70 (G): H 8.248 8.248 8.312 -0.064 RESID 71 (A): N 123.297 123.297 121.205 2.092 RESID 71 (A): HA 4.187 4.187 4.688 -0.501 RESID 71 (A): C 175.459 175.459 175.461 -0.002 RESID 71 (A): CA 51.767 51.767 51.792 -0.025 RESID 71 (A): CB 17.543 17.543 19.606 -2.063 RESID 71 (A): H 8.065 8.065 8.047 0.018 RESID 72 (T): N 112.143 112.143 111.806 0.337 RESID 72 (T): HA 4.228 4.228 3.693 0.535 RESID 72 (T): C 174.999 174.999 173.996 1.003 RESID 72 (T): CA 61.094 61.094 62.180 -1.086 RESID 72 (T): CB 68.766 68.766 68.843 -0.077 RESID 72 (T): H 8.024 8.024 8.064 -0.040 RESID 73 (G): N 110.365 110.365 108.613 1.752 RESID 73 (G): C 177.297 177.297 174.576 2.721 RESID 73 (G): CA 44.473 44.473 44.525 -0.052 RESID 73 (G): H 8.235 8.235 8.052 0.183 RESID 74 (H): N 117.513 117.513 118.743 -1.230 RESID 74 (H): HA 3.771 3.771 4.580 -0.809 RESID 74 (H): C 177.539 177.539 176.480 1.059 RESID 74 (H): CA 58.959 58.959 56.694 2.265 RESID 74 (H): CB 27.155 27.155 30.283 -3.128 RESID 74 (H): H 7.853 7.853 8.349 -0.496 RESID 75 (S): N 116.469 116.469 112.568 3.901 RESID 75 (S): HA 4.184 4.184 4.624 -0.440 RESID 75 (S): C 174.442 174.442 175.170 -0.728 RESID 75 (S): CA 59.998 59.998 58.393 1.605 RESID 75 (S): CB 62.156 62.156 64.195 -2.039 RESID 75 (S): H 8.171 8.171 7.994 0.177 RESID 76 (S): N 117.508 117.508 118.277 -0.769 RESID 76 (S): HA 4.400 4.400 4.525 -0.125 RESID 76 (S): C 176.360 176.360 175.076 1.284 RESID 76 (S): CA 60.398 60.398 59.764 0.634 RESID 76 (S): CB 61.676 61.676 63.841 -2.165 RESID 76 (S): H 8.267 8.267 8.350 -0.083 RESID 77 (S): N 116.826 116.826 116.659 0.167 RESID 77 (S): HA 4.428 4.428 4.531 -0.103 RESID 77 (S): C 174.420 174.420 174.271 0.149 RESID 77 (S): CA 58.160 58.160 58.537 -0.377 RESID 77 (S): CB 62.156 62.156 63.806 -1.650 RESID 77 (S): H 8.221 8.221 8.219 0.002 RESID 78 (L): N 123.344 123.344 118.649 4.695 RESID 78 (L): HA 4.187 4.187 4.079 0.108 RESID 78 (L): C 176.960 176.960 176.167 0.793 RESID 78 (L): CA 54.484 54.484 55.044 -0.560 RESID 78 (L): CB 40.877 40.877 41.818 -0.941 RESID 78 (L): H 8.124 8.124 8.220 -0.096 RESID 79 (D): N 120.233 120.233 120.334 -0.101 RESID 79 (D): HA 4.187 4.187 4.807 -0.620 RESID 79 (D): C 175.698 175.698 175.508 0.190 RESID 79 (D): CA 53.685 53.685 53.685 0.000 RESID 79 (D): CB 40.260 40.260 41.773 -1.513 RESID 79 (D): H 8.085 8.085 8.301 -0.216 RESID 80 (A): N 124.162 124.162 124.172 -0.010 RESID 80 (A): HA 4.243 4.243 4.500 -0.257 RESID 80 (A): C 174.240 174.240 176.070 -1.830 RESID 80 (A): CA 51.745 51.745 51.687 0.058 RESID 80 (A): CB 17.783 17.783 20.976 -3.193 RESID 80 (A): H 8.021 8.021 8.076 -0.055 RESID 81 (R): N 118.969 118.969 120.337 -1.368 RESID 81 (R): HA 3.784 3.784 4.264 -0.480 RESID 81 (R): C 175.961 175.961 175.763 0.198 RESID 81 (R): CA 60.398 60.398 56.415 3.983 RESID 81 (R): CB 31.390 31.390 30.344 1.046 RESID 81 (R): H 7.982 7.982 8.510 -0.528 RESID 82 (E): N 121.244 121.244 118.696 2.548 RESID 82 (E): HA 4.133 4.133 4.594 -0.461 RESID 82 (E): C 175.858 175.858 175.850 0.008 RESID 82 (E): CA 55.843 55.843 55.906 -0.063 RESID 82 (E): CB 28.993 28.993 32.904 -3.911 RESID 82 (E): H 8.269 8.269 8.296 -0.027 RESID 83 (V): N 122.640 122.640 118.229 4.411 RESID 83 (V): HA 4.076 4.076 4.119 -0.043 RESID 83 (V): C 176.340 176.340 175.764 0.576 RESID 83 (V): CA 61.197 61.197 62.406 -1.209 RESID 83 (V): CB 29.392 29.392 32.251 -2.859 RESID 83 (V): H 8.659 8.659 8.207 0.452 RESID 84 (I): N 125.570 125.570 120.804 4.766 RESID 84 (I): HA 3.953 3.953 4.235 -0.282 RESID 84 (I): CA 57.738 57.738 59.080 -1.342 RESID 84 (I): CB 37.121 37.121 36.461 0.660 RESID 84 (I): H 8.296 8.296 8.342 -0.046 RESID 86 (M): N 121.775 121.775 116.049 5.726 RESID 86 (M): HA 4.130 4.130 4.303 -0.173 RESID 86 (M): C 174.882 174.882 174.879 0.003 RESID 86 (M): CA 55.580 55.580 54.909 0.671 RESID 86 (M): CB 28.890 28.890 30.507 -1.617 RESID 86 (M): H 8.269 8.269 8.044 0.225 RESID 87 (A): N 124.741 124.741 122.030 2.711 RESID 87 (A): HA 4.160 4.160 4.381 -0.221 RESID 87 (A): CA 49.850 49.850 53.195 -3.345 RESID 87 (A): CB 17.566 17.566 19.631 -2.065 RESID 87 (A): H 8.091 8.091 7.649 0.442 RESID 88 (A): N 121.374 121.374 122.841 -1.467 RESID 88 (A): HA 4.150 4.150 3.973 0.177 RESID 88 (A): C 180.916 180.916 178.992 1.924 RESID 88 (A): CA 52.407 52.407 55.618 -3.211 RESID 88 (A): CB 17.463 17.463 18.641 -1.178 RESID 88 (A): H 7.953 7.953 8.175 -0.222 RESID 89 (V): N 119.344 119.344 118.964 0.380 RESID 89 (V): HA 3.999 3.999 3.798 0.201 RESID 89 (V): C 176.857 176.857 178.086 -1.229 RESID 89 (V): CA 61.836 61.836 65.931 -4.095 RESID 89 (V): CB 31.071 31.071 30.756 0.315 RESID 89 (V): H 8.157 8.157 7.925 0.232 RESID 90 (K): N 121.264 121.264 119.363 1.901 RESID 90 (K): HA 4.147 4.147 3.715 0.432 RESID 90 (K): C 175.099 175.099 177.871 -2.772 RESID 90 (K): CA 56.083 56.083 59.430 -3.347 RESID 90 (K): CB 28.913 28.913 31.715 -2.802 RESID 90 (K): H 8.521 8.521 7.443 1.078 RESID 91 (Q): N 115.895 115.895 116.934 -1.039 RESID 91 (Q): HA 4.214 4.214 4.452 -0.238 RESID 91 (Q): C 173.740 173.740 178.025 -4.285 RESID 91 (Q): CA 57.921 57.921 57.419 0.502 RESID 91 (Q): CB 27.235 27.235 29.317 -2.082 RESID 91 (Q): H 7.979 7.979 7.696 0.283 RESID 92 (A): N 119.501 119.501 124.943 -5.442 RESID 92 (A): HA 3.999 3.999 4.300 -0.301 RESID 92 (A): C 179.537 179.537 178.861 0.676 RESID 92 (A): CA 54.245 54.245 55.502 -1.257 RESID 92 (A): CB 16.767 16.767 18.779 -2.012 RESID 92 (A): H 7.669 7.669 8.581 -0.912 RESID 93 (L): N 120.335 120.335 119.607 0.728 RESID 93 (L): HA 4.103 4.103 3.912 0.191 RESID 93 (L): C 179.075 179.075 178.635 0.440 RESID 93 (L): CA 57.921 57.921 57.148 0.773 RESID 93 (L): CB 40.557 40.557 41.941 -1.384 RESID 93 (L): H 8.563 8.563 8.307 0.256 RESID 94 (R): N 118.445 118.445 119.730 -1.285 RESID 94 (R): HA 4.057 4.057 4.035 0.022 RESID 94 (R): C 178.396 178.396 178.326 0.070 RESID 94 (R): CA 59.736 59.736 59.650 0.086 RESID 94 (R): CB 28.091 28.091 29.886 -1.795 RESID 94 (R): H 8.052 8.052 7.784 0.268 RESID 95 (E): N 115.889 115.889 118.974 -3.085 RESID 95 (E): HA 3.968 3.968 4.237 -0.269 RESID 95 (E): C 179.794 179.794 178.527 1.267 RESID 95 (E): CA 58.217 58.217 59.397 -1.179 RESID 95 (E): CB 28.091 28.091 29.763 -1.672 RESID 95 (E): H 7.747 7.747 8.214 -0.467 RESID 96 (A): N 122.893 122.893 121.167 1.726 RESID 96 (A): HA 3.972 3.972 4.155 -0.183 RESID 96 (A): C 181.473 181.473 179.634 1.839 RESID 96 (A): CA 54.302 54.302 54.729 -0.427 RESID 96 (A): CB 17.703 17.703 18.387 -0.683 RESID 96 (A): H 8.838 8.838 8.131 0.707 RESID 97 (G): N 108.575 108.575 106.131 2.444 RESID 97 (G): C 174.999 174.999 175.624 -0.625 RESID 97 (G): CA 45.991 45.991 46.536 -0.545 RESID 97 (G): H 9.110 9.110 8.332 0.778 RESID 98 (D): N 122.205 122.205 122.570 -0.365 RESID 98 (D): HA 4.265 4.265 4.417 -0.152 RESID 98 (D): C 178.715 178.715 177.784 0.931 RESID 98 (D): CA 57.019 57.019 57.619 -0.600 RESID 98 (D): CB 38.479 38.479 41.025 -2.546 RESID 98 (D): H 8.110 8.110 8.199 -0.089 RESID 99 (E): N 120.012 120.012 119.220 0.792 RESID 99 (E): HA 4.169 4.169 4.176 -0.007 RESID 99 (E): C 177.259 177.259 177.767 -0.508 RESID 99 (E): CA 55.044 55.044 58.990 -3.946 RESID 99 (E): CB 28.491 28.491 29.889 -1.398 RESID 99 (E): H 8.116 8.116 8.114 0.002 RESID 100 (F): N 120.345 120.345 119.039 1.306 RESID 100 (F): HA 4.080 4.080 4.671 -0.591 RESID 100 (F): C 178.618 178.618 176.601 2.017 RESID 100 (F): CA 56.802 56.802 59.276 -2.474 RESID 100 (F): CB 32.908 32.908 40.572 -7.664 RESID 100 (F): H 8.511 8.511 7.774 0.737 RESID 101 (E): N 117.432 117.432 120.739 -3.307 RESID 101 (E): HA 3.838 3.838 4.062 -0.224 RESID 101 (E): C 177.339 177.339 178.805 -1.466 RESID 101 (E): CA 57.601 57.601 59.497 -1.896 RESID 101 (E): CB 28.593 28.593 30.330 -1.737 RESID 101 (E): H 7.999 7.999 8.447 -0.448 RESID 102 (L): N 116.750 116.750 119.425 -2.675 RESID 102 (L): HA 4.013 4.013 4.243 -0.230 RESID 102 (L): CA 56.083 56.083 55.445 0.638 RESID 102 (L): CB 39.781 39.781 41.046 -1.265 RESID 102 (L): H 7.370 7.370 8.159 -0.789 RESID 103 (R): N 115.832 115.832 120.222 -4.390 RESID 103 (R): HA 4.238 4.238 3.944 0.294 RESID 103 (R): C 176.937 176.937 176.893 0.044 RESID 103 (R): CA 58.217 58.217 59.361 -1.144 RESID 103 (R): CB 31.150 31.150 30.330 0.820 RESID 103 (R): H 7.456 7.456 7.937 -0.481 RESID 104 (Y): N 119.040 119.040 116.627 2.413 RESID 104 (Y): C 174.962 174.962 174.129 0.833 RESID 104 (Y): CA 55.204 55.204 57.449 -2.245 RESID 104 (Y): CB 35.466 35.466 38.883 -3.417 RESID 104 (Y): H 7.913 7.913 7.391 0.522 RESID 105 (R): N 119.463 119.463 120.449 -0.986 RESID 105 (R): HA 3.760 3.760 3.967 -0.207 RESID 105 (R): C 175.778 175.778 175.626 0.152 RESID 105 (R): CA 57.921 57.921 57.414 0.507 RESID 105 (R): CB 27.794 27.794 28.894 -1.100 RESID 105 (R): H 7.262 7.262 8.024 -0.762 RESID 106 (R): N 118.980 118.980 122.493 -3.513 RESID 106 (R): HA 4.022 4.022 4.522 -0.500 RESID 106 (R): C 177.257 177.257 176.246 1.011 RESID 106 (R): CA 52.943 52.943 55.026 -2.083 RESID 106 (R): CB 27.554 27.554 29.892 -2.338 RESID 106 (R): H 8.446 8.446 8.093 0.353 RESID 107 (A): N 121.800 121.800 122.544 -0.744 RESID 107 (A): HA 3.986 3.986 3.949 0.037 RESID 107 (A): C 175.701 175.701 177.044 -1.343 RESID 107 (A): CA 54.644 54.644 54.094 0.550 RESID 107 (A): CB 17.063 17.063 19.199 -2.136 RESID 107 (A): H 7.809 7.809 7.779 0.030 RESID 108 (F): N 121.709 121.709 115.013 6.696 RESID 108 (F): HA 4.076 4.076 4.656 -0.580 RESID 108 (F): C 174.982 174.982 174.090 0.892 RESID 108 (F): CA 57.042 57.042 56.955 0.087 RESID 108 (F): CB 39.838 39.838 42.508 -2.670 RESID 108 (F): H 8.402 8.402 8.030 0.372 RESID 109 (S): N 114.597 114.597 114.712 -0.115 RESID 109 (S): HA 4.280 4.280 4.773 -0.493 RESID 109 (S): C 175.421 175.421 174.687 0.734 RESID 109 (S): CA 55.044 55.044 57.212 -2.168 RESID 109 (S): H 7.816 7.816 8.593 -0.777 RESID 110 (D): N 119.945 119.945 122.346 -2.401 RESID 110 (D): HA 4.469 4.469 4.770 -0.301 RESID 110 (D): C 178.196 178.196 178.174 0.022 RESID 110 (D): CA 55.980 55.980 56.060 -0.080 RESID 110 (D): CB 37.840 37.840 40.720 -2.880 RESID 110 (D): H 8.390 8.390 8.761 -0.371 RESID 111 (L): N 120.751 120.751 120.273 0.478 RESID 111 (L): HA 3.914 3.914 3.894 0.020 RESID 111 (L): C 177.157 177.157 178.117 -0.960 RESID 111 (L): CA 57.099 57.099 56.816 0.283 RESID 111 (L): CB 40.797 40.797 41.036 -0.239 RESID 111 (L): H 7.757 7.757 8.049 -0.292 RESID 112 (T): N 109.408 109.408 114.233 -4.825 RESID 112 (T): HA 4.113 4.113 4.302 -0.189 RESID 112 (T): C 177.157 177.157 176.690 0.467 RESID 112 (T): CA 64.690 64.690 66.916 -2.226 RESID 112 (T): CB 67.407 67.407 68.944 -1.537 RESID 112 (T): H 8.330 8.330 7.957 0.373 RESID 113 (S): N 115.882 115.882 115.853 0.029 RESID 113 (S): HA 4.157 4.157 4.515 -0.358 RESID 113 (S): C 175.319 175.319 175.965 -0.646 RESID 113 (S): CA 59.736 59.736 60.572 -0.836 RESID 113 (S): CB 62.213 62.213 63.225 -1.012 RESID 113 (S): H 7.634 7.634 7.928 -0.294 RESID 114 (Q): N 118.527 118.527 120.397 -1.870 RESID 114 (Q): HA 3.914 3.914 4.248 -0.334 RESID 114 (Q): C 175.978 175.978 177.757 -1.779 RESID 114 (Q): CA 56.459 56.459 57.717 -1.258 RESID 114 (Q): CB 28.011 28.011 29.343 -1.332 RESID 114 (Q): H 7.624 7.624 7.537 0.087 RESID 115 (L): N 118.246 118.246 120.596 -2.350 RESID 115 (L): HA 3.919 3.919 4.216 -0.297 RESID 115 (L): C 176.198 176.198 177.087 -0.889 RESID 115 (L): CA 54.804 54.804 55.860 -1.056 RESID 115 (L): CB 42.555 42.555 42.855 -0.300 RESID 115 (L): H 7.401 7.401 8.278 -0.877 RESID 116 (H): N 119.870 119.870 116.021 3.849 RESID 116 (H): HA 4.174 4.174 4.225 -0.051 RESID 116 (H): C 174.122 174.122 174.328 -0.206 RESID 116 (H): CA 56.379 56.379 56.503 -0.124 RESID 116 (H): CB 28.251 28.251 27.790 0.461 RESID 116 (H): H 8.156 8.156 8.059 0.097 RESID 117 (I): N 122.249 122.249 118.803 3.446 RESID 117 (I): HA 4.013 4.013 4.250 -0.237 RESID 117 (I): C 175.998 175.998 175.352 0.646 RESID 117 (I): CA 60.717 60.717 63.361 -2.644 RESID 117 (I): CB 37.224 37.224 38.657 -1.433 RESID 117 (I): H 8.660 8.660 8.252 0.408 RESID 118 (T): N 115.162 115.162 121.140 -5.978 RESID 118 (T): HA 4.173 4.173 4.789 -0.616 RESID 118 (T): CA 57.921 57.921 59.092 -1.171 RESID 118 (T): CB 63.434 63.434 70.358 -6.924 RESID 118 (T): H 8.261 8.261 8.027 0.234 RESID 120 (G): N 109.554 109.554 108.614 0.940 RESID 120 (G): C 179.814 179.814 174.850 4.964 RESID 120 (G): CA 44.393 44.393 44.491 -0.098 RESID 120 (G): H 8.425 8.425 7.866 0.559 RESID 121 (T): N 113.221 113.221 113.038 0.183 RESID 121 (T): HA 4.173 4.173 4.247 -0.074 RESID 121 (T): C 178.096 178.096 175.428 2.668 RESID 121 (T): CA 58.777 58.777 63.412 -4.635 RESID 121 (T): CB 63.994 63.994 69.247 -5.253 RESID 121 (T): H 7.823 7.823 8.100 -0.277 RESID 122 (A): N 121.987 121.987 122.083 -0.096 RESID 122 (A): HA 4.026 4.026 3.755 0.271 RESID 122 (A): C 177.397 177.397 177.461 -0.064 RESID 122 (A): CA 52.624 52.624 52.833 -0.209 RESID 122 (A): CB 18.525 18.525 16.528 1.997 RESID 122 (A): H 7.953 7.953 8.159 -0.206 RESID 123 (Y): N 120.998 120.998 115.568 5.430 RESID 123 (Y): HA 4.670 4.670 3.834 0.836 RESID 123 (Y): C 176.060 176.060 176.704 -0.644 RESID 123 (Y): CA 60.055 60.055 60.116 -0.061 RESID 123 (Y): CB 36.482 36.482 37.427 -0.945 RESID 123 (Y): H 8.743 8.743 8.221 0.522 RESID 124 (Q): N 115.100 115.100 117.770 -2.670 RESID 124 (Q): HA 3.838 3.838 3.781 0.057 RESID 124 (Q): C 178.098 178.098 177.479 0.619 RESID 124 (Q): CA 58.640 58.640 57.887 0.753 RESID 124 (Q): CB 26.516 26.516 27.229 -0.713 RESID 124 (Q): H 8.449 8.449 7.127 1.322 RESID 125 (S): N 114.084 114.084 117.326 -3.242 RESID 125 (S): HA 4.106 4.106 4.122 -0.016 RESID 125 (S): C 179.557 179.557 176.381 3.176 RESID 125 (S): CA 61.357 61.357 61.803 -0.446 RESID 125 (S): CB 61.357 61.357 63.089 -1.732 RESID 125 (S): H 7.258 7.258 7.286 -0.028 RESID 126 (F): N 113.299 113.299 118.941 -5.642 RESID 126 (F): HA 4.455 4.455 4.400 0.055 RESID 126 (F): C 174.879 174.879 178.031 -3.152 RESID 126 (F): CA 61.117 61.117 58.831 2.285 RESID 126 (F): CB 37.703 37.703 38.006 -0.303 RESID 126 (F): H 6.608 6.608 7.648 -1.040 RESID 127 (E): N 119.452 119.452 119.917 -0.465 RESID 127 (E): HA 3.704 3.704 3.869 -0.165 RESID 127 (E): C 176.857 176.857 178.697 -1.840 RESID 127 (E): CA 58.058 58.058 59.072 -1.014 RESID 127 (E): CB 28.890 28.890 29.289 -0.399 RESID 127 (E): H 8.552 8.552 8.148 0.404 RESID 128 (Q): N 114.660 114.660 119.336 -4.676 RESID 128 (Q): HA 3.760 3.760 4.029 -0.269 RESID 128 (Q): C 178.356 178.356 178.634 -0.278 RESID 128 (Q): CA 58.080 58.080 59.332 -1.252 RESID 128 (Q): CB 26.995 26.995 28.810 -1.815 RESID 128 (Q): H 7.508 7.508 7.946 -0.438 RESID 129 (V): N 118.145 118.145 117.655 0.490 RESID 129 (V): HA 3.593 3.593 3.701 -0.108 RESID 129 (V): C 177.756 177.756 177.724 0.032 RESID 129 (V): CA 65.090 65.090 66.420 -1.330 RESID 129 (V): CB 30.249 30.249 30.737 -0.488 RESID 129 (V): H 7.031 7.031 7.843 -0.812 RESID 130 (V): N 119.575 119.575 121.561 -1.986 RESID 130 (V): HA 3.742 3.742 3.366 0.376 RESID 130 (V): C 177.559 177.559 177.926 -0.367 RESID 130 (V): CA 59.096 59.096 65.940 -6.844 RESID 130 (V): CB 29.472 29.472 30.594 -1.122 RESID 130 (V): H 7.848 7.848 7.583 0.265 RESID 131 (N): N 117.238 117.238 117.724 -0.486 RESID 131 (N): HA 4.187 4.187 4.467 -0.280 RESID 131 (N): C 178.775 178.775 177.843 0.932 RESID 131 (N): CA 54.644 54.644 56.187 -1.543 RESID 131 (N): CB 36.265 36.265 38.656 -2.391 RESID 131 (N): H 8.375 8.375 8.266 0.109 RESID 132 (E): N 118.509 118.509 119.944 -1.435 RESID 132 (E): HA 3.806 3.806 4.038 -0.232 RESID 132 (E): C 179.097 179.097 178.849 0.248 RESID 132 (E): CA 57.978 57.978 59.690 -1.712 RESID 132 (E): CB 27.372 27.372 29.750 -2.378 RESID 132 (E): H 7.244 7.244 8.410 -1.166 RESID 133 (L): N 120.883 120.883 118.283 2.600 RESID 133 (L): HA 3.878 3.878 4.056 -0.178 RESID 133 (L): C 178.016 178.016 177.994 0.022 RESID 133 (L): CA 56.802 56.802 56.944 -0.142 RESID 133 (L): CB 39.781 39.781 41.627 -1.846 RESID 133 (L): H 7.456 7.456 7.660 -0.204 RESID 134 (F): N 113.000 113.000 118.559 -5.559 RESID 134 (F): HA 4.292 4.292 4.419 -0.127 RESID 134 (F): C 176.258 176.258 176.502 -0.244 RESID 134 (F): CA 56.539 56.539 58.226 -1.687 RESID 134 (F): CB 37.863 37.863 40.318 -2.455 RESID 134 (F): H 6.935 6.935 7.789 -0.854 RESID 135 (R): N 123.730 123.730 120.675 3.055 RESID 135 (R): HA 3.751 3.751 3.705 0.046 RESID 135 (R): C 176.957 176.957 178.185 -1.228 RESID 135 (R): CA 58.937 58.937 58.877 0.060 RESID 135 (R): CB 28.011 28.011 30.026 -2.015 RESID 135 (R): H 7.141 7.141 8.001 -0.860 RESID 136 (D): N 116.640 116.640 118.085 -1.445 RESID 136 (D): HA 4.651 4.651 4.410 0.241 RESID 136 (D): C 175.339 175.339 176.049 -0.710 RESID 136 (D): CA 53.343 53.343 55.583 -2.240 RESID 136 (D): CB 39.598 39.598 41.503 -1.905 RESID 136 (D): H 8.632 8.632 7.652 0.980 RESID 137 (G): N 108.518 108.518 105.175 3.343 RESID 137 (G): C 172.324 172.324 172.686 -0.362 RESID 137 (G): CA 42.795 42.795 44.256 -1.461 RESID 137 (G): H 7.475 7.475 7.615 -0.140 RESID 138 (V): N 120.611 120.611 121.533 -0.922 RESID 138 (V): HA 4.243 4.243 4.238 0.005 RESID 138 (V): C 174.160 174.160 174.198 -0.038 RESID 138 (V): CA 61.893 61.893 59.569 2.324 RESID 138 (V): CB 30.808 30.808 31.062 -0.254 RESID 138 (V): H 8.180 8.180 7.971 0.208 RESID 139 (N): N 115.573 115.573 123.028 -7.455 RESID 139 (N): HA 3.878 3.878 4.697 -0.819 RESID 139 (N): C 174.959 174.959 176.280 -1.321 RESID 139 (N): CA 51.025 51.025 53.119 -2.094 RESID 139 (N): CB 38.639 38.639 39.654 -1.016 RESID 139 (N): H 6.261 6.261 7.710 -1.449 RESID 140 (W): N 118.270 118.270 121.040 -2.770 RESID 140 (W): HA 4.521 4.521 4.520 0.001 RESID 140 (W): C 177.976 177.976 178.496 -0.520 RESID 140 (W): CA 60.135 60.135 60.285 -0.150 RESID 140 (W): CB 29.609 29.609 28.703 0.905 RESID 140 (W): H 8.410 8.410 8.937 -0.527 RESID 141 (G): N 106.190 106.190 106.337 -0.147 RESID 141 (G): C 177.297 177.297 176.393 0.904 RESID 141 (G): CA 46.471 46.471 46.542 -0.071 RESID 141 (G): H 8.505 8.505 8.568 -0.063 RESID 142 (R): N 121.325 121.325 122.653 -1.328 RESID 142 (R): HA 4.076 4.076 4.279 -0.203 RESID 142 (R): C 177.457 177.457 178.417 -0.960 RESID 142 (R): CA 57.498 57.498 58.490 -0.992 RESID 142 (R): CB 29.609 29.609 30.333 -0.724 RESID 142 (R): H 8.105 8.105 7.707 0.398 RESID 143 (I): N 120.921 120.921 120.593 0.328 RESID 143 (I): HA 3.834 3.834 4.006 -0.172 RESID 143 (I): C 177.399 177.399 177.144 0.255 RESID 143 (I): CA 65.889 65.889 64.541 1.348 RESID 143 (I): CB 35.603 35.603 38.460 -2.857 RESID 143 (I): H 7.702 7.702 8.630 -0.928 RESID 144 (V): N 120.613 120.613 119.263 1.350 RESID 144 (V): HA 3.941 3.941 3.804 0.137 RESID 144 (V): C 177.557 177.557 177.970 -0.413 RESID 144 (V): CA 67.088 67.088 65.857 1.231 RESID 144 (V): CB 30.089 30.089 31.062 -0.973 RESID 144 (V): H 8.220 8.220 7.637 0.583 RESID 145 (A): N 121.207 121.207 123.479 -2.272 RESID 145 (A): HA 3.834 3.834 4.197 -0.363 RESID 145 (A): C 177.999 177.999 179.546 -1.547 RESID 145 (A): CA 54.062 54.062 55.248 -1.186 RESID 145 (A): CB 16.983 16.983 18.182 -1.199 RESID 145 (A): H 7.543 7.543 7.756 -0.213 RESID 146 (F): N 119.256 119.256 118.667 0.589 RESID 146 (F): HA 4.643 4.643 4.321 0.322 RESID 146 (F): C 177.299 177.299 176.745 0.554 RESID 146 (F): CA 59.918 59.918 59.567 0.351 RESID 146 (F): CB 37.863 37.863 39.225 -1.362 RESID 146 (F): H 7.996 7.996 7.994 0.002 RESID 147 (F): N 119.810 119.810 119.556 0.254 RESID 147 (F): HA 3.816 3.816 3.986 -0.170 RESID 147 (F): C 177.399 177.399 177.022 0.377 RESID 147 (F): CA 59.119 59.119 59.877 -0.758 RESID 147 (F): CB 39.438 39.438 38.350 1.088 RESID 147 (F): H 7.832 7.832 7.853 -0.021 RESID 148 (S): N 114.707 114.707 115.753 -1.046 RESID 148 (S): HA 4.057 4.057 3.690 0.367 RESID 148 (S): C 177.357 177.357 176.154 1.203 RESID 148 (S): CA 63.115 63.115 62.074 1.041 RESID 148 (S): CB 61.893 61.893 62.986 -1.093 RESID 148 (S): H 8.416 8.416 7.415 1.001 RESID 149 (F): N 124.318 124.318 120.512 3.806 RESID 149 (F): HA 3.872 3.872 4.154 -0.282 RESID 149 (F): C 176.338 176.338 177.866 -1.528 RESID 149 (F): CA 59.336 59.336 61.718 -2.382 RESID 149 (F): CB 37.281 37.281 39.145 -1.864 RESID 149 (F): H 9.065 9.065 8.141 0.924 RESID 150 (G): N 105.894 105.894 106.147 -0.253 RESID 150 (G): C 176.398 176.398 175.714 0.684 RESID 150 (G): CA 47.030 47.030 46.609 0.421 RESID 150 (G): H 7.932 7.932 8.330 -0.398 RESID 151 (G): N 107.425 107.425 107.875 -0.450 RESID 151 (G): C 174.300 174.300 175.414 -1.114 RESID 151 (G): CA 46.950 46.950 45.036 1.914 RESID 151 (G): H 8.799 8.799 8.101 0.698 RESID 152 (A): N 124.398 124.398 123.152 1.246 RESID 152 (A): HA 3.945 3.945 4.143 -0.198 RESID 152 (A): C 177.636 177.636 177.361 0.275 RESID 152 (A): CA 54.142 54.142 53.391 0.751 RESID 152 (A): CB 17.063 17.063 18.524 -1.461 RESID 152 (A): H 8.219 8.219 7.873 0.346 RESID 153 (L): N 118.881 118.881 118.693 0.188 RESID 153 (L): HA 4.049 4.049 4.390 -0.341 RESID 153 (L): C 179.937 179.937 177.671 2.266 RESID 153 (L): CA 55.204 55.204 56.895 -1.691 RESID 153 (L): CB 40.660 40.660 43.812 -3.152 RESID 153 (L): H 8.148 8.148 7.558 0.590 RESID 154 (C): N 118.887 118.887 118.109 0.778 RESID 154 (C): HA 4.106 4.106 4.012 0.094 RESID 154 (C): CA 63.674 63.674 62.151 1.523 RESID 154 (C): CB 25.237 25.237 26.436 -1.199 RESID 154 (C): H 8.063 8.063 7.783 0.280 RESID 155 (V): N 118.739 118.739 118.250 0.489 RESID 155 (V): HA 3.797 3.797 3.709 0.088 RESID 155 (V): C 177.137 177.137 177.668 -0.531 RESID 155 (V): CA 66.129 66.129 65.620 0.509 RESID 155 (V): CB 30.728 30.728 30.628 0.100 RESID 155 (V): H 8.020 8.020 7.734 0.286 RESID 156 (E): N 118.953 118.953 120.125 -1.172 RESID 156 (E): HA 3.853 3.853 4.108 -0.255 RESID 156 (E): C 178.036 178.036 179.037 -1.001 RESID 156 (E): CA 58.138 58.138 58.970 -0.832 RESID 156 (E): CB 27.452 27.452 29.747 -2.295 RESID 156 (E): H 8.053 8.053 7.758 0.295 RESID 157 (S): N 113.391 113.391 116.174 -2.783 RESID 157 (S): C 175.299 175.299 177.073 -1.774 RESID 157 (S): CA 62.373 62.373 62.066 0.308 RESID 157 (S): CB 60.854 60.854 63.006 -2.152 RESID 157 (S): H 7.629 7.629 7.598 0.031 RESID 158 (V): N 120.560 120.560 121.692 -1.132 RESID 158 (V): HA 3.704 3.704 3.752 -0.048 RESID 158 (V): C 179.255 179.255 178.310 0.945 RESID 158 (V): CA 65.729 65.729 66.505 -0.776 RESID 158 (V): CB 29.609 29.609 31.101 -1.492 RESID 158 (V): H 7.347 7.347 8.660 -1.313 RESID 159 (D): N 122.842 122.842 118.234 4.608 RESID 159 (D): HA 4.130 4.130 4.534 -0.404 RESID 159 (D): C 177.696 177.696 176.952 0.744 RESID 159 (D): CA 56.619 56.619 56.332 0.287 RESID 159 (D): CB 39.918 39.918 40.465 -0.547 RESID 159 (D): H 8.291 8.291 7.792 0.499 RESID 160 (K): N 115.755 115.755 117.743 -1.988 RESID 160 (K): HA 4.184 4.184 4.342 -0.158 RESID 160 (K): C 174.839 174.839 176.734 -1.895 RESID 160 (K): CA 55.101 55.101 57.433 -2.332 RESID 160 (K): CB 30.488 30.488 34.376 -3.888 RESID 160 (K): H 7.548 7.548 7.372 0.176 RESID 161 (E): N 113.992 113.992 115.703 -1.711 RESID 161 (E): HA 3.751 3.751 4.240 -0.489 RESID 161 (E): C 175.781 175.781 176.424 -0.643 RESID 161 (E): CA 56.779 56.779 57.152 -0.373 RESID 161 (E): CB 25.054 25.054 30.656 -5.602 RESID 161 (E): H 7.846 7.846 8.057 -0.211 RESID 162 (M): N 118.893 118.893 115.273 3.620 RESID 162 (M): HA 3.941 3.941 3.757 0.184 RESID 162 (M): C 176.597 176.597 176.531 0.066 RESID 162 (M): CA 52.646 52.646 59.709 -7.064 RESID 162 (M): CB 30.488 30.488 30.683 -0.195 RESID 162 (M): H 8.412 8.412 8.828 -0.416 RESID 163 (Q): N 119.335 119.335 120.378 -1.043 RESID 163 (Q): HA 3.797 3.797 4.164 -0.367 RESID 163 (Q): C 177.397 177.397 177.767 -0.370 RESID 163 (Q): CA 59.176 59.176 58.191 0.985 RESID 163 (Q): CB 26.093 26.093 28.323 -2.230 RESID 163 (Q): H 8.614 8.614 8.305 0.309 RESID 164 (V): N 116.963 116.963 119.674 -2.711 RESID 164 (V): HA 3.806 3.806 3.918 -0.112 RESID 164 (V): C 175.459 175.459 175.881 -0.422 RESID 164 (V): CA 62.852 62.852 64.732 -1.880 RESID 164 (V): CB 30.089 30.089 31.351 -1.262 RESID 164 (V): H 7.918 7.918 8.010 -0.092 RESID 165 (L): N 117.136 117.136 115.195 1.941 RESID 165 (L): HA 3.825 3.825 4.524 -0.699 RESID 165 (L): C 174.579 174.579 177.977 -3.398 RESID 165 (L): CA 55.683 55.683 55.783 -0.100 RESID 165 (L): CB 39.678 39.678 42.835 -3.157 RESID 165 (L): H 7.734 7.734 7.790 -0.056 RESID 166 (V): N 119.429 119.429 122.553 -3.124 RESID 166 (V): HA 3.724 3.724 3.326 0.398 RESID 166 (V): C 176.817 176.817 177.050 -0.233 RESID 166 (V): CA 66.848 66.848 67.801 -0.953 RESID 166 (V): CB 29.370 29.370 31.483 -2.113 RESID 166 (V): H 7.330 7.330 8.211 -0.881 RESID 167 (S): N 110.701 110.701 113.690 -2.989 RESID 167 (S): C 176.737 176.737 176.619 0.118 RESID 167 (S): CA 60.215 60.215 61.088 -0.873 RESID 167 (S): CB 61.654 61.654 62.846 -1.192 RESID 167 (S): H 8.124 8.124 7.783 0.341 RESID 168 (R): N 122.947 122.947 121.458 1.489 RESID 168 (R): HA 3.686 3.686 4.099 -0.413 RESID 168 (R): C 175.439 175.439 178.803 -3.364 RESID 168 (R): CA 57.898 57.898 59.231 -1.333 RESID 168 (R): CB 28.011 28.011 30.548 -2.537 RESID 168 (R): H 6.597 6.597 7.915 -1.318 RESID 169 (I): N 118.197 118.197 116.976 1.221 RESID 169 (I): HA 4.057 4.057 3.811 0.246 RESID 169 (I): C 177.779 177.779 177.628 0.151 RESID 169 (I): CA 64.131 64.131 64.627 -0.496 RESID 169 (I): CB 36.961 36.961 37.220 -0.259 RESID 169 (I): H 7.931 7.931 8.464 -0.533 RESID 170 (A): N 119.181 119.181 122.461 -3.280 RESID 170 (A): HA 4.076 4.076 4.066 0.010 RESID 170 (A): C 179.195 179.195 178.959 0.236 RESID 170 (A): CA 53.902 53.902 54.620 -0.718 RESID 170 (A): CB 16.824 16.824 18.414 -1.590 RESID 170 (A): H 7.644 7.644 8.091 -0.447 RESID 171 (A): N 120.392 120.392 121.577 -1.185 RESID 171 (A): HA 3.968 3.968 4.141 -0.173 RESID 171 (A): C 180.833 180.833 179.693 1.140 RESID 171 (A): CA 54.142 54.142 54.542 -0.400 RESID 171 (A): CB 16.504 16.504 18.260 -1.756 RESID 171 (A): H 7.251 7.251 7.838 -0.587 RESID 172 (W): N 121.353 121.353 118.879 2.474 RESID 172 (W): HA 4.466 4.466 4.424 0.042 RESID 172 (W): C 178.136 178.136 178.587 -0.451 RESID 172 (W): CA 57.019 57.019 59.972 -2.953 RESID 172 (W): CB 27.292 27.292 29.301 -2.009 RESID 172 (W): H 8.942 8.942 8.297 0.645 RESID 173 (M): N 117.231 117.231 119.763 -2.532 RESID 173 (M): HA 4.130 4.130 4.160 -0.030 RESID 173 (M): C 176.158 176.158 178.202 -2.044 RESID 173 (M): CA 60.238 60.238 60.118 0.120 RESID 173 (M): CB 28.833 28.833 32.466 -3.633 RESID 173 (M): H 8.850 8.850 8.028 0.822 RESID 174 (A): N 120.883 120.883 120.690 0.193 RESID 174 (A): HA 4.057 4.057 4.068 -0.011 RESID 174 (A): C 178.875 178.875 179.752 -0.877 RESID 174 (A): CA 54.861 54.861 55.219 -0.358 RESID 174 (A): CB 16.687 16.687 18.156 -1.469 RESID 174 (A): H 8.179 8.179 7.887 0.292 RESID 175 (T): N 116.606 116.606 117.038 -0.432 RESID 175 (T): HA 4.057 4.057 3.965 0.092 RESID 175 (T): C 174.782 174.782 176.728 -1.946 RESID 175 (T): CA 66.209 66.209 67.363 -1.154 RESID 175 (T): CB 68.046 68.046 69.080 -1.034 RESID 175 (T): H 8.533 8.533 7.910 0.623 RESID 176 (Y): N 123.299 123.299 122.380 0.919 RESID 176 (Y): HA 4.130 4.130 4.334 -0.204 RESID 176 (Y): C 179.255 179.255 177.424 1.831 RESID 176 (Y): CA 62.373 62.373 61.494 0.879 RESID 176 (Y): CB 37.863 37.863 38.708 -0.845 RESID 176 (Y): H 8.839 8.839 7.990 0.849 RESID 177 (L): N 119.582 119.582 120.835 -1.253 RESID 177 (L): HA 3.723 3.723 3.907 -0.184 RESID 177 (L): C 177.979 177.979 178.407 -0.428 RESID 177 (L): CA 58.457 58.457 58.871 -0.414 RESID 177 (L): CB 41.276 41.276 42.371 -1.095 RESID 177 (L): H 8.762 8.762 8.803 -0.041 RESID 178 (N): N 117.329 117.329 114.959 2.370 RESID 178 (N): HA 4.224 4.224 4.608 -0.384 RESID 178 (N): C 176.021 176.021 176.796 -0.775 RESID 178 (N): CA 55.843 55.843 55.193 0.650 RESID 178 (N): CB 38.103 38.103 38.675 -0.572 RESID 178 (N): H 8.343 8.343 8.271 0.072 RESID 179 (D): N 115.272 115.272 118.946 -3.674 RESID 179 (D): HA 4.689 4.689 4.285 0.404 RESID 179 (D): C 177.557 177.557 177.083 0.474 RESID 179 (D): CA 55.900 55.900 56.690 -0.790 RESID 179 (D): CB 39.279 39.279 40.774 -1.495 RESID 179 (D): H 8.440 8.440 7.473 0.967 RESID 180 (H): N 111.652 111.652 112.849 -1.197 RESID 180 (H): HA 4.319 4.319 4.706 -0.387 RESID 180 (H): C 175.479 175.479 176.177 -0.698 RESID 180 (H): CA 55.421 55.421 56.675 -1.254 RESID 180 (H): CB 29.609 29.609 33.400 -3.791 RESID 180 (H): H 8.095 8.095 7.446 0.649 RESID 181 (L): N 116.951 116.951 122.319 -5.368 RESID 181 (L): HA 4.346 4.346 4.599 -0.253 RESID 181 (L): C 176.160 176.160 178.340 -2.180 RESID 181 (L): CA 55.021 55.021 56.337 -1.315 RESID 181 (L): CB 41.756 41.756 41.348 0.408 RESID 181 (L): H 7.203 7.203 8.206 -1.003 RESID 182 (E): N 121.444 121.444 121.452 -0.008 RESID 182 (E): HA 4.020 4.020 4.158 -0.138 RESID 182 (E): CA 61.014 61.014 61.661 -0.647 RESID 182 (E): CB 25.956 25.956 27.941 -1.985 RESID 182 (E): H 8.584 8.584 8.113 0.471 RESID 184 (W): N 117.788 117.788 119.815 -2.027 RESID 184 (W): C 179.217 179.217 179.159 0.058 RESID 184 (W): CA 65.672 65.672 60.375 5.297 RESID 184 (W): CB 29.073 29.073 29.575 -0.502 RESID 184 (W): H 7.065 7.065 7.432 -0.367 RESID 185 (I): N 121.986 121.986 118.219 3.767 RESID 185 (I): HA 3.909 3.909 3.603 0.306 RESID 185 (I): C 178.655 178.655 178.104 0.551 RESID 185 (I): CA 65.272 65.272 65.642 -0.370 RESID 185 (I): CB 35.945 35.945 37.842 -1.897 RESID 185 (I): H 8.397 8.397 8.321 0.076 RESID 186 (Q): N 116.438 116.438 120.258 -3.820 RESID 186 (Q): HA 3.834 3.834 3.885 -0.051 RESID 186 (Q): C 179.035 179.035 178.758 0.277 RESID 186 (Q): CA 57.818 57.818 59.113 -1.295 RESID 186 (Q): CB 26.813 26.813 28.647 -1.834 RESID 186 (Q): H 8.363 8.363 7.826 0.537 RESID 187 (E): N 118.723 118.723 117.959 0.764 RESID 187 (E): HA 3.914 3.914 4.252 -0.338 RESID 187 (E): C 176.458 176.458 177.847 -1.389 RESID 187 (E): CA 57.019 57.019 57.831 -0.812 RESID 187 (E): CB 28.411 28.411 29.482 -1.071 RESID 187 (E): H 7.507 7.507 8.475 -0.968 RESID 188 (N): N 116.679 116.679 116.274 0.405 RESID 188 (N): HA 4.292 4.292 4.736 -0.444 RESID 188 (N): C 173.620 173.620 175.967 -2.347 RESID 188 (N): CA 52.863 52.863 54.750 -1.887 RESID 188 (N): CB 36.721 36.721 39.396 -2.675 RESID 188 (N): H 7.090 7.090 7.529 -0.439 RESID 189 (G): N 104.897 104.897 103.774 1.123 RESID 189 (G): C 175.658 175.658 173.653 2.005 RESID 189 (G): CA 44.792 44.792 44.814 -0.022 RESID 189 (G): H 7.339 7.339 7.533 -0.194 RESID 190 (G): N 108.267 108.267 109.160 -0.893 RESID 190 (G): C 173.021 173.021 175.414 -2.393 RESID 190 (G): CA 43.354 43.354 44.487 -1.133 RESID 190 (G): H 8.454 8.454 7.369 1.085 RESID 191 (W): N 118.009 118.009 125.058 -7.049 RESID 191 (W): HA 4.319 4.319 4.264 0.055 RESID 191 (W): C 178.136 178.136 177.746 0.390 RESID 191 (W): CA 59.416 59.416 60.860 -1.444 RESID 191 (W): CB 28.650 28.650 29.392 -0.742 RESID 191 (W): H 8.684 8.684 8.072 0.612 RESID 192 (D): N 117.348 117.348 117.154 0.194 RESID 192 (D): HA 4.243 4.243 4.620 -0.377 RESID 192 (D): C 179.058 179.058 178.381 0.677 RESID 192 (D): CA 56.859 56.859 58.226 -1.367 RESID 192 (D): CB 39.279 39.279 40.678 -1.399 RESID 192 (D): H 8.843 8.843 8.607 0.236 RESID 193 (T): N 116.159 116.159 115.619 0.540 RESID 193 (T): HA 4.373 4.373 4.192 0.181 RESID 193 (T): C 174.979 174.979 175.967 -0.988 RESID 193 (T): CA 65.649 65.649 65.233 0.416 RESID 193 (T): CB 67.327 67.327 68.752 -1.425 RESID 193 (T): H 7.442 7.442 8.033 -0.591 RESID 194 (F): N 121.832 121.832 123.661 -1.829 RESID 194 (F): HA 4.280 4.280 4.422 -0.142 RESID 194 (F): C 176.418 176.418 177.196 -0.778 RESID 194 (F): CA 61.014 61.014 61.912 -0.898 RESID 194 (F): CB 36.881 36.881 39.526 -2.645 RESID 194 (F): H 6.528 6.528 8.639 -2.111 RESID 195 (V): N 117.028 117.028 117.115 -0.087 RESID 195 (V): HA 3.724 3.724 3.949 -0.225 RESID 195 (V): C 178.078 178.078 177.574 0.504 RESID 195 (V): CA 65.752 65.752 66.138 -0.386 RESID 195 (V): CB 30.488 30.488 30.930 -0.442 RESID 195 (V): H 7.765 7.765 8.451 -0.686 RESID 196 (E): N 120.188 120.188 120.716 -0.528 RESID 196 (E): HA 3.968 3.968 4.133 -0.165 RESID 196 (E): C 177.976 177.976 178.396 -0.420 RESID 196 (E): CA 58.320 58.320 59.465 -1.145 RESID 196 (E): CB 28.673 28.673 30.343 -1.669 RESID 196 (E): H 7.489 7.489 8.093 -0.604 RESID 197 (L): N 117.167 117.167 118.580 -1.413 RESID 197 (L): HA 3.833 3.833 4.170 -0.337 RESID 197 (L): C 178.376 178.376 178.329 0.047 RESID 197 (L): CA 55.900 55.900 56.237 -0.337 RESID 197 (L): CB 42.395 42.395 42.089 0.306 RESID 197 (L): H 7.585 7.585 7.715 -0.130 RESID 198 (Y): N 115.527 115.527 118.863 -3.336 RESID 198 (Y): HA 4.184 4.184 4.437 -0.253 RESID 198 (Y): C 176.577 176.577 175.024 1.553 RESID 198 (Y): CA 58.377 58.377 58.759 -0.382 RESID 198 (Y): CB 37.521 37.521 38.666 -1.145 RESID 198 (Y): H 8.076 8.076 8.118 -0.042 RESID 199 (G): N 108.390 108.390 106.711 1.679 RESID 199 (G): C 173.640 173.640 173.168 0.472 RESID 199 (G): CA 44.553 44.553 45.581 -1.028 RESID 199 (G): H 8.051 8.051 7.398 0.653 RESID 200 (N): N 118.395 118.395 116.940 1.455 RESID 200 (N): HA 4.484 4.484 4.714 -0.230 RESID 200 (N): C 175.081 175.081 174.156 0.925 RESID 200 (N): CA 52.784 52.784 54.035 -1.251 RESID 200 (N): CB 37.441 37.441 40.267 -2.826 RESID 200 (N): H 8.334 8.334 8.667 -0.333 RESID 201 (N): N 118.832 118.832 115.944 2.888 RESID 201 (N): HA 4.540 4.540 4.734 -0.194 RESID 201 (N): C 175.239 175.239 173.629 1.610 RESID 201 (N): CA 55.660 55.660 54.416 1.244 RESID 201 (N): CB 37.441 37.441 38.641 -1.200 RESID 201 (N): H 8.368 8.368 8.384 -0.016 RESID 202 (A): N 123.342 123.342 121.440 1.902 RESID 202 (A): HA 4.243 4.243 4.571 -0.328 RESID 202 (A): C 178.056 178.056 175.512 2.544 RESID 202 (A): CA 52.384 52.384 52.965 -0.581 RESID 202 (A): CB 17.543 17.543 20.678 -3.135 RESID 202 (A): H 8.096 8.096 8.367 -0.271 RESID 203 (A): N 121.662 121.662 118.379 3.283 RESID 203 (A): HA 4.076 4.076 4.311 -0.235 RESID 203 (A): C 178.056 178.056 176.469 1.587 RESID 203 (A): CA 52.224 52.224 52.730 -0.506 RESID 203 (A): CB 17.303 17.303 17.814 -0.511 RESID 203 (A): H 8.056 8.056 7.754 0.302 RESID 204 (A): N 122.194 122.194 120.459 1.735 RESID 204 (A): HA 3.968 3.968 3.935 0.033 RESID 204 (A): C 178.516 178.516 176.765 1.751 RESID 204 (A): CA 52.384 52.384 53.070 -0.686 RESID 204 (A): CB 17.303 17.303 17.279 0.024 RESID 204 (A): H 7.958 7.958 8.372 -0.414 RESID 205 (E): N 118.602 118.602 116.918 1.684 RESID 205 (E): HA 3.995 3.995 4.370 -0.375 RESID 205 (E): C 177.137 177.137 176.487 0.650 RESID 205 (E): CA 56.699 56.699 55.978 0.721 RESID 205 (E): CB 28.411 28.411 30.343 -1.933 RESID 205 (E): H 8.206 8.206 8.071 0.135 RESID 206 (S): N 115.357 115.357 116.234 -0.877 RESID 206 (S): HA 4.184 4.184 4.252 -0.068 RESID 206 (S): C 174.719 174.719 173.769 0.950 RESID 206 (S): CA 58.377 58.377 58.478 -0.101 RESID 206 (S): CB 62.373 62.373 62.680 -0.307 RESID 206 (S): H 8.052 8.052 8.277 -0.225 RESID 207 (R): N 121.838 121.838 117.679 4.159 RESID 207 (R): HA 4.157 4.157 3.953 0.204 RESID 207 (R): C 175.978 175.978 176.018 -0.040 RESID 207 (R): CA 55.740 55.740 57.383 -1.643 RESID 207 (R): CB 28.571 28.571 29.553 -0.982 RESID 207 (R): H 8.007 8.007 7.943 0.064 RESID 208 (K): N 121.204 121.204 121.107 0.097 RESID 208 (K): HA 4.211 4.211 4.249 -0.038 RESID 208 (K): C 177.157 177.157 177.672 -0.515 RESID 208 (K): CA 56.220 56.220 57.834 -1.614 RESID 208 (K): CB 31.128 31.128 33.095 -1.967 RESID 208 (K): H 8.178 8.178 8.523 -0.345 RESID 209 (G): N 109.526 109.526 106.652 2.874 RESID 209 (G): C 173.900 173.900 173.637 0.263 RESID 209 (G): CA 44.553 44.553 45.189 -0.636 RESID 209 (G): H 8.347 8.347 7.751 0.596 RESID 210 (Q): N 119.207 119.207 119.619 -0.412 RESID 210 (Q): HA 4.157 4.157 4.086 0.071 RESID 210 (Q): C 176.877 176.877 176.148 0.729 RESID 210 (Q): CA 55.101 55.101 55.780 -0.679 RESID 210 (Q): CB 28.011 28.011 27.806 0.205 RESID 210 (Q): H 8.060 8.060 8.336 -0.276 RESID 211 (E): N 121.114 121.114 120.598 0.516 RESID 211 (E): HA 4.187 4.187 4.207 -0.020 RESID 211 (E): C 175.741 175.741 177.008 -1.267 RESID 211 (E): CA 56.300 56.300 57.188 -0.888 RESID 211 (E): CB 28.913 28.913 29.995 -1.082 RESID 211 (E): H 8.519 8.519 8.692 -0.173 N HA C CA CB H RESID 4 (M): 0.682 -0.664 1.139 0.986 -4.708 0.418 RESID 5 (S): 4.165 0.552 1.443 -1.621 -0.060 0.167 RESID 6 (Q): 9.801 -0.159 0.794 0.318 0.020 0.342 RESID 7 (S): -0.698 0.221 -0.519 -3.117 -1.302 -0.338 RESID 8 (N): -1.248 -0.083 -0.108 -1.030 -1.172 -0.635 RESID 9 (R): 0.331 -0.162 -1.375 -0.258 1.746 -0.374 RESID 10 (E): -4.312 -0.190 0.872 -0.262 -0.688 0.033 RESID 11 (L): -1.137 0.371 -0.547 -1.058 -1.875 -0.447 RESID 12 (V): -0.667 -0.010 -1.010 0.933 -1.199 0.149 RESID 13 (V): -4.335 0.232 1.164 -1.260 -3.207 0.008 RESID 14 (D): 0.325 -0.511 -0.708 0.599 1.340 -0.714 RESID 15 (F): 0.631 -0.084 -0.218 0.854 -0.323 0.541 RESID 16 (L): -4.325 -0.081 -3.154 -0.138 -1.419 1.123 RESID 17 (S): -0.589 0.048 0.458 0.153 -2.491 0.499 RESID 18 (Y): 2.637 -0.032 0.524 -2.724 -2.268 -0.804 RESID 19 (K): -0.184 -0.321 0.985 -2.917 -3.633 0.382 RESID 20 (L): -1.486 0.038 0.945 0.031 -2.103 0.104 RESID 21 (S): 3.460 -0.019 1.183 -0.671 -1.105 0.196 RESID 22 (Q): 2.640 -0.389 0.364 -0.353 -1.769 0.007 RESID 23 (K): 0.093 -0.352 -0.786 -2.744 -3.143 -0.364 RESID 24 (G): -0.392 ----- -0.186 -1.175 ----- -0.219 RESID 25 (Y): 3.892 0.338 -0.533 0.023 3.995 -0.067 RESID 26 (S): 3.000 -0.282 -1.520 -2.515 -0.550 0.499 RESID 27 (W): 2.333 -0.231 -1.694 -3.054 -0.261 0.170 RESID 28 (S): 0.618 0.112 1.012 -2.435 -0.352 -0.442 RESID 29 (Q): -2.350 -0.042 1.425 -2.258 -1.584 -0.215 RESID 30 (F): -1.358 0.082 -0.563 -0.902 -0.816 -1.218 RESID 31 (S): 0.170 0.427 -1.082 -2.094 0.012 0.158 RESID 32 (D): 5.013 0.118 0.124 -1.953 0.663 -0.170 RESID 33 (V): 8.142 -0.410 1.101 0.012 -2.202 0.128 RESID 34 (E): 4.749 -0.044 0.633 -1.920 -0.109 0.185 RESID 35 (E): 4.183 0.255 1.154 -1.550 0.035 -0.280 RESID 36 (N): -1.079 -0.703 1.337 0.330 -1.837 -0.085 RESID 37 (R): -0.478 -0.210 1.432 -0.394 -4.272 -0.991 RESID 38 (T): 1.666 0.160 1.064 -2.106 0.537 -0.484 RESID 39 (E): 5.275 -0.414 -0.600 1.000 -2.067 0.581 RESID 40 (A): 3.360 -0.137 ----- -1.873 -1.517 -0.110 RESID 42 (E): -0.598 -0.096 -0.774 -0.639 -1.071 -0.062 RESID 43 (G): 1.693 ----- -0.412 -0.144 ----- -0.389 RESID 44 (T): -1.715 0.189 0.267 -2.218 0.284 -0.043 RESID 45 (E): 4.445 -0.376 0.908 0.409 -1.591 0.139 RESID 46 (S): -1.616 -0.307 0.072 -3.142 -1.088 -0.251 RESID 47 (E): 1.481 ----- -0.296 -1.337 -2.037 -0.088 RESID 48 (M): 3.002 -0.096 -1.518 -2.628 -3.795 0.624 RESID 49 (E): 4.034 -0.446 -1.216 -1.339 -3.710 0.438 RESID 50 (T): 6.616 -0.419 ----- 0.472 -1.590 0.474 RESID 52 (S): 2.960 -0.275 1.394 -0.413 -0.384 0.445 RESID 53 (A): 2.690 -0.465 0.642 -0.961 -2.167 0.278 RESID 54 (I): 4.271 -0.224 0.494 -0.442 -1.583 0.104 RESID 55 (N): 3.086 -0.145 -1.071 -0.609 -1.498 0.019 RESID 56 (G): 0.229 ----- -0.837 -0.097 ----- -0.382 RESID 57 (N): -1.052 -0.135 ----- -0.914 -1.625 0.415 RESID 59 (S): -3.876 -0.057 -0.564 -1.149 -1.249 -0.090 RESID 60 (W): 2.053 -0.216 1.950 -0.617 -0.021 -0.654 RESID 61 (H): 11.368 -0.354 1.970 1.138 0.326 0.400 RESID 62 (L): 2.415 0.276 1.165 -0.857 -0.598 -0.325 RESID 63 (A): 2.613 -0.366 4.148 -0.279 -1.957 0.772 RESID 64 (D): -3.778 -0.564 0.165 -0.812 -1.126 -0.436 RESID 65 (S): 0.053 -0.383 ----- -1.059 -1.532 0.176 RESID 67 (A): -5.177 0.125 0.269 -1.734 -1.462 -0.236 RESID 68 (V): 1.029 -0.017 ----- -2.159 1.537 -0.392 RESID 69 (N): -0.580 -0.713 -0.063 -1.039 -2.277 -0.110 RESID 70 (G): -0.143 ----- 3.887 -0.832 ----- -0.064 RESID 71 (A): 2.092 -0.501 -0.002 -0.025 -2.063 0.018 RESID 72 (T): 0.337 0.535 1.003 -1.086 -0.077 -0.040 RESID 73 (G): 1.752 ----- 2.721 -0.052 ----- 0.183 RESID 74 (H): -1.230 -0.809 1.059 2.265 -3.128 -0.496 RESID 75 (S): 3.901 -0.440 -0.728 1.605 -2.039 0.177 RESID 76 (S): -0.769 -0.125 1.284 0.634 -2.165 -0.083 RESID 77 (S): 0.167 -0.103 0.149 -0.377 -1.650 0.002 RESID 78 (L): 4.695 0.108 0.793 -0.560 -0.941 -0.096 RESID 79 (D): -0.101 -0.620 0.190 0.000 -1.513 -0.216 RESID 80 (A): -0.010 -0.257 -1.830 0.058 -3.193 -0.055 RESID 81 (R): -1.368 -0.480 0.198 3.983 1.046 -0.528 RESID 82 (E): 2.548 -0.461 0.008 -0.063 -3.911 -0.027 RESID 83 (V): 4.411 -0.043 0.576 -1.209 -2.859 0.452 RESID 84 (I): 4.766 -0.282 ----- -1.342 0.660 -0.046 RESID 86 (M): 5.726 -0.173 0.003 0.671 -1.617 0.225 RESID 87 (A): 2.711 -0.221 ----- -3.345 -2.065 0.442 RESID 88 (A): -1.467 0.177 1.924 -3.211 -1.178 -0.222 RESID 89 (V): 0.380 0.201 -1.229 -4.095 0.315 0.232 RESID 90 (K): 1.901 0.432 -2.772 -3.347 -2.802 1.078 RESID 91 (Q): -1.039 -0.238 -4.285 0.502 -2.082 0.283 RESID 92 (A): -5.442 -0.301 0.676 -1.257 -2.012 -0.912 RESID 93 (L): 0.728 0.191 0.440 0.773 -1.384 0.256 RESID 94 (R): -1.285 0.022 0.070 0.086 -1.795 0.268 RESID 95 (E): -3.085 -0.269 1.267 -1.179 -1.672 -0.467 RESID 96 (A): 1.726 -0.183 1.839 -0.427 -0.683 0.707 RESID 97 (G): 2.444 ----- -0.625 -0.545 ----- 0.778 RESID 98 (D): -0.365 -0.152 0.931 -0.600 -2.546 -0.089 RESID 99 (E): 0.792 -0.007 -0.508 -3.946 -1.398 0.002 RESID 100 (F): 1.306 -0.591 2.017 -2.474 -7.664 0.737 RESID 101 (E): -3.307 -0.224 -1.466 -1.896 -1.737 -0.448 RESID 102 (L): -2.675 -0.230 ----- 0.638 -1.265 -0.789 RESID 103 (R): -4.390 0.294 0.044 -1.144 0.820 -0.481 RESID 104 (Y): 2.413 ----- 0.833 -2.245 -3.417 0.522 RESID 105 (R): -0.986 -0.207 0.152 0.507 -1.100 -0.762 RESID 106 (R): -3.513 -0.500 1.011 -2.083 -2.338 0.353 RESID 107 (A): -0.744 0.037 -1.343 0.550 -2.136 0.030 RESID 108 (F): 6.696 -0.580 0.892 0.087 -2.670 0.372 RESID 109 (S): -0.115 -0.493 0.734 -2.168 ----- -0.777 RESID 110 (D): -2.401 -0.301 0.022 -0.080 -2.880 -0.371 RESID 111 (L): 0.478 0.020 -0.960 0.283 -0.239 -0.292 RESID 112 (T): -4.825 -0.189 0.467 -2.226 -1.537 0.373 RESID 113 (S): 0.029 -0.358 -0.646 -0.836 -1.012 -0.294 RESID 114 (Q): -1.870 -0.334 -1.779 -1.258 -1.332 0.087 RESID 115 (L): -2.350 -0.297 -0.889 -1.056 -0.300 -0.877 RESID 116 (H): 3.849 -0.051 -0.206 -0.124 0.461 0.097 RESID 117 (I): 3.446 -0.237 0.646 -2.644 -1.433 0.408 RESID 118 (T): -5.978 -0.616 ----- -1.171 -6.924 0.234 RESID 120 (G): 0.940 ----- 4.964 -0.098 ----- 0.559 RESID 121 (T): 0.183 -0.074 2.668 -4.635 -5.253 -0.277 RESID 122 (A): -0.096 0.271 -0.064 -0.209 1.997 -0.206 RESID 123 (Y): 5.430 0.836 -0.644 -0.061 -0.945 0.522 RESID 124 (Q): -2.670 0.057 0.619 0.753 -0.713 1.322 RESID 125 (S): -3.242 -0.016 3.176 -0.446 -1.732 -0.028 RESID 126 (F): -5.642 0.055 -3.152 2.285 -0.303 -1.040 RESID 127 (E): -0.465 -0.165 -1.840 -1.014 -0.399 0.404 RESID 128 (Q): -4.676 -0.269 -0.278 -1.252 -1.815 -0.438 RESID 129 (V): 0.490 -0.108 0.032 -1.330 -0.488 -0.812 RESID 130 (V): -1.986 0.376 -0.367 -6.844 -1.122 0.265 RESID 131 (N): -0.486 -0.280 0.932 -1.543 -2.391 0.109 RESID 132 (E): -1.435 -0.232 0.248 -1.712 -2.378 -1.166 RESID 133 (L): 2.600 -0.178 0.022 -0.142 -1.846 -0.204 RESID 134 (F): -5.559 -0.127 -0.244 -1.687 -2.455 -0.854 RESID 135 (R): 3.055 0.046 -1.228 0.060 -2.015 -0.860 RESID 136 (D): -1.445 0.241 -0.710 -2.240 -1.905 0.980 RESID 137 (G): 3.343 ----- -0.362 -1.461 ----- -0.140 RESID 138 (V): -0.922 0.005 -0.038 2.324 -0.254 0.208 RESID 139 (N): -7.455 -0.819 -1.321 -2.094 -1.016 -1.449 RESID 140 (W): -2.770 0.001 -0.520 -0.150 0.905 -0.527 RESID 141 (G): -0.147 ----- 0.904 -0.071 ----- -0.063 RESID 142 (R): -1.328 -0.203 -0.960 -0.992 -0.724 0.398 RESID 143 (I): 0.328 -0.172 0.255 1.348 -2.857 -0.928 RESID 144 (V): 1.350 0.137 -0.413 1.231 -0.973 0.583 RESID 145 (A): -2.272 -0.363 -1.547 -1.186 -1.199 -0.213 RESID 146 (F): 0.589 0.322 0.554 0.351 -1.362 0.002 RESID 147 (F): 0.254 -0.170 0.377 -0.758 1.088 -0.021 RESID 148 (S): -1.046 0.367 1.203 1.041 -1.093 1.001 RESID 149 (F): 3.806 -0.282 -1.528 -2.382 -1.864 0.924 RESID 150 (G): -0.253 ----- 0.684 0.421 ----- -0.398 RESID 151 (G): -0.450 ----- -1.114 1.914 ----- 0.698 RESID 152 (A): 1.246 -0.198 0.275 0.751 -1.461 0.346 RESID 153 (L): 0.188 -0.341 2.266 -1.691 -3.152 0.590 RESID 154 (C): 0.778 0.094 ----- 1.523 -1.199 0.280 RESID 155 (V): 0.489 0.088 -0.531 0.509 0.100 0.286 RESID 156 (E): -1.172 -0.255 -1.001 -0.832 -2.295 0.295 RESID 157 (S): -2.783 ----- -1.774 0.308 -2.152 0.031 RESID 158 (V): -1.132 -0.048 0.945 -0.776 -1.492 -1.313 RESID 159 (D): 4.608 -0.404 0.744 0.287 -0.547 0.499 RESID 160 (K): -1.988 -0.158 -1.895 -2.332 -3.888 0.176 RESID 161 (E): -1.711 -0.489 -0.643 -0.373 -5.602 -0.211 RESID 162 (M): 3.620 0.184 0.066 -7.064 -0.195 -0.416 RESID 163 (Q): -1.043 -0.367 -0.370 0.985 -2.230 0.309 RESID 164 (V): -2.711 -0.112 -0.422 -1.880 -1.262 -0.092 RESID 165 (L): 1.941 -0.699 -3.398 -0.100 -3.157 -0.056 RESID 166 (V): -3.124 0.398 -0.233 -0.953 -2.113 -0.881 RESID 167 (S): -2.989 ----- 0.118 -0.873 -1.192 0.341 RESID 168 (R): 1.489 -0.413 -3.364 -1.333 -2.537 -1.318 RESID 169 (I): 1.221 0.246 0.151 -0.496 -0.259 -0.533 RESID 170 (A): -3.280 0.010 0.236 -0.718 -1.590 -0.447 RESID 171 (A): -1.185 -0.173 1.140 -0.400 -1.756 -0.587 RESID 172 (W): 2.474 0.042 -0.451 -2.953 -2.009 0.645 RESID 173 (M): -2.532 -0.030 -2.044 0.120 -3.633 0.822 RESID 174 (A): 0.193 -0.011 -0.877 -0.358 -1.469 0.292 RESID 175 (T): -0.432 0.092 -1.946 -1.154 -1.034 0.623 RESID 176 (Y): 0.919 -0.204 1.831 0.879 -0.845 0.849 RESID 177 (L): -1.253 -0.184 -0.428 -0.414 -1.095 -0.041 RESID 178 (N): 2.370 -0.384 -0.775 0.650 -0.572 0.072 RESID 179 (D): -3.674 0.404 0.474 -0.790 -1.495 0.967 RESID 180 (H): -1.197 -0.387 -0.698 -1.254 -3.791 0.649 RESID 181 (L): -5.368 -0.253 -2.180 -1.315 0.408 -1.003 RESID 182 (E): -0.008 -0.138 ----- -0.647 -1.985 0.471 RESID 184 (W): -2.027 ----- 0.058 5.297 -0.502 -0.367 RESID 185 (I): 3.767 0.306 0.551 -0.370 -1.897 0.076 RESID 186 (Q): -3.820 -0.051 0.277 -1.295 -1.834 0.537 RESID 187 (E): 0.764 -0.338 -1.389 -0.812 -1.071 -0.968 RESID 188 (N): 0.405 -0.444 -2.347 -1.887 -2.675 -0.439 RESID 189 (G): 1.123 ----- 2.005 -0.022 ----- -0.194 RESID 190 (G): -0.893 ----- -2.393 -1.133 ----- 1.085 RESID 191 (W): -7.049 0.055 0.390 -1.444 -0.742 0.612 RESID 192 (D): 0.194 -0.377 0.677 -1.367 -1.399 0.236 RESID 193 (T): 0.540 0.181 -0.988 0.416 -1.425 -0.591 RESID 194 (F): -1.829 -0.142 -0.778 -0.898 -2.645 -2.111 RESID 195 (V): -0.087 -0.225 0.504 -0.386 -0.442 -0.686 RESID 196 (E): -0.528 -0.165 -0.420 -1.145 -1.669 -0.604 RESID 197 (L): -1.413 -0.337 0.047 -0.337 0.306 -0.130 RESID 198 (Y): -3.336 -0.253 1.553 -0.382 -1.145 -0.042 RESID 199 (G): 1.679 ----- 0.472 -1.028 ----- 0.653 RESID 200 (N): 1.455 -0.230 0.925 -1.251 -2.826 -0.333 RESID 201 (N): 2.888 -0.194 1.610 1.244 -1.200 -0.016 RESID 202 (A): 1.902 -0.328 2.544 -0.581 -3.135 -0.271 RESID 203 (A): 3.283 -0.235 1.587 -0.506 -0.511 0.302 RESID 204 (A): 1.735 0.033 1.751 -0.686 0.024 -0.414 RESID 205 (E): 1.684 -0.375 0.650 0.721 -1.933 0.135 RESID 206 (S): -0.877 -0.068 0.950 -0.101 -0.307 -0.225 RESID 207 (R): 4.159 0.204 -0.040 -1.643 -0.982 0.064 RESID 208 (K): 0.097 -0.038 -0.515 -1.614 -1.967 -0.345 RESID 209 (G): 2.874 ----- 0.263 -0.636 ----- 0.596 RESID 210 (Q): -0.412 0.071 0.729 -0.679 0.205 -0.276 RESID 211 (E): 0.516 -0.020 -1.267 -0.888 -1.082 -0.173 DATA CS_STAT_INFO N RMS: 2.945 ppm Count: 202 Average Difference: -0.274 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 211 Average Difference: 0.108 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.334 ppm Count: 190 Average Difference: -0.057 +/- 1.337 ppm DATA CS_STAT_INFO CA RMS: 1.647 ppm Count: 202 Average Difference: 0.746 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 2.111 ppm Count: 186 Average Difference: 1.408 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 202 Average Difference: 0.030 +/- 0.537 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 121.447 -4.158 RESID 2 (H): CA 56.562 56.562 56.239 0.323 RESID 2 (H): CB 38.023 38.023 30.717 7.306 RESID 2 (H): H 7.364 7.364 8.575 -1.211 RESID 4 (M): N 119.272 119.272 123.666 -4.394 RESID 4 (M): HA 4.120 4.120 4.337 -0.217 RESID 4 (M): C 176.438 176.438 175.209 1.229 RESID 4 (M): CA 55.341 55.341 55.510 -0.169 RESID 4 (M): CB 29.313 29.313 33.070 -3.757 RESID 4 (M): H 8.114 8.114 7.731 0.383 RESID 5 (S): N 116.171 116.171 111.440 4.731 RESID 5 (S): HA 4.169 4.169 4.242 -0.073 RESID 5 (S): C 174.320 174.320 173.661 0.659 RESID 5 (S): CA 57.898 57.898 59.132 -1.234 RESID 5 (S): CB 62.533 62.533 62.528 0.005 RESID 5 (S): H 8.224 8.224 7.956 0.268 RESID 6 (Q): N 122.317 122.317 115.985 6.332 RESID 6 (Q): HA 4.224 4.224 4.305 -0.081 RESID 6 (Q): C 176.418 176.418 175.613 0.805 RESID 6 (Q): CA 55.900 55.900 55.942 -0.042 RESID 6 (Q): CB 28.810 28.810 29.763 -0.953 RESID 6 (Q): H 8.333 8.333 8.008 0.325 RESID 7 (S): N 116.584 116.584 117.480 -0.896 RESID 7 (S): HA 4.292 4.292 4.260 0.032 RESID 7 (S): C 175.441 175.441 176.281 -0.840 RESID 7 (S): CA 57.681 57.681 61.627 -3.946 RESID 7 (S): CB 61.916 61.916 62.764 -0.848 RESID 7 (S): H 8.221 8.221 8.471 -0.250 RESID 8 (N): N 119.382 119.382 118.983 0.399 RESID 8 (N): HA 4.508 4.508 4.375 0.133 RESID 8 (N): C 177.259 177.259 177.347 -0.088 RESID 8 (N): CA 55.284 55.284 57.299 -2.015 RESID 8 (N): CB 36.664 36.664 38.065 -1.401 RESID 8 (N): H 8.388 8.388 9.164 -0.776 RESID 9 (R): N 119.216 119.216 117.892 1.324 RESID 9 (R): HA 3.865 3.865 4.110 -0.245 RESID 9 (R): C 176.817 176.817 177.971 -1.154 RESID 9 (R): CA 58.879 58.879 59.579 -0.700 RESID 9 (R): CB 31.310 31.310 29.768 1.542 RESID 9 (R): H 7.814 7.814 8.454 -0.640 RESID 10 (E): N 117.009 117.009 121.583 -4.574 RESID 10 (E): HA 3.833 3.833 4.137 -0.304 RESID 10 (E): C 179.475 179.475 178.681 0.794 RESID 10 (E): CA 58.800 58.800 59.690 -0.890 RESID 10 (E): CB 28.993 28.993 29.881 -0.888 RESID 10 (E): H 7.959 7.959 8.038 -0.079 RESID 11 (L): N 119.956 119.956 119.062 0.894 RESID 11 (L): HA 4.132 4.132 4.224 -0.092 RESID 11 (L): C 178.096 178.096 178.813 -0.717 RESID 11 (L): CA 57.201 57.201 58.640 -1.439 RESID 11 (L): CB 39.918 39.918 41.220 -1.302 RESID 11 (L): H 7.806 7.806 8.626 -0.820 RESID 12 (V): N 117.702 117.702 118.552 -0.850 RESID 12 (V): HA 3.667 3.667 4.036 -0.369 RESID 12 (V): C 176.997 176.997 177.883 -0.886 RESID 12 (V): CA 67.088 67.088 65.930 1.158 RESID 12 (V): CB 30.968 30.968 31.941 -0.973 RESID 12 (V): H 7.690 7.690 7.687 0.003 RESID 13 (V): N 116.390 116.390 120.031 -3.641 RESID 13 (V): HA 3.779 3.779 3.575 0.204 RESID 13 (V): C 178.416 178.416 177.396 1.020 RESID 13 (V): CA 65.912 65.912 66.939 -1.027 RESID 13 (V): CB 28.593 28.593 31.737 -3.144 RESID 13 (V): H 8.238 8.238 7.753 0.485 RESID 14 (D): N 120.318 120.318 121.235 -0.917 RESID 14 (D): HA 3.872 3.872 4.562 -0.690 RESID 14 (D): C 177.040 177.040 178.814 -1.774 RESID 14 (D): CA 57.978 57.978 57.312 0.666 RESID 14 (D): CB 42.258 42.258 41.322 0.936 RESID 14 (D): H 7.954 7.954 8.588 -0.634 RESID 15 (F): N 119.817 119.817 119.148 0.669 RESID 15 (F): HA 4.150 4.150 4.263 -0.113 RESID 15 (F): C 177.876 177.876 178.105 -0.229 RESID 15 (F): CA 62.475 62.475 60.994 1.481 RESID 15 (F): CB 38.582 38.582 38.122 0.460 RESID 15 (F): H 8.293 8.293 8.848 -0.555 RESID 16 (L): N 116.294 116.294 121.050 -4.756 RESID 16 (L): HA 3.816 3.816 4.038 -0.222 RESID 16 (L): C 175.618 175.618 178.365 -2.747 RESID 16 (L): CA 57.578 57.578 59.590 -2.013 RESID 16 (L): CB 40.340 40.340 41.576 -1.236 RESID 16 (L): H 8.736 8.736 7.887 0.849 RESID 17 (S): N 113.580 113.580 113.150 0.430 RESID 17 (S): HA 3.771 3.771 3.517 0.254 RESID 17 (S): C 176.980 176.980 176.477 0.503 RESID 17 (S): CA 61.654 61.654 61.158 0.496 RESID 17 (S): CB 60.854 60.854 62.095 -1.241 RESID 17 (S): H 8.352 8.352 7.671 0.681 RESID 18 (Y): N 124.508 124.508 124.231 0.277 RESID 18 (Y): HA 4.184 4.184 4.204 -0.020 RESID 18 (Y): C 177.996 177.996 176.976 1.020 RESID 18 (Y): CA 59.279 59.279 61.595 -2.316 RESID 18 (Y): CB 36.345 36.345 38.619 -2.274 RESID 18 (Y): H 8.192 8.192 8.752 -0.560 RESID 19 (K): N 119.766 119.766 119.505 0.261 RESID 19 (K): HA 3.742 3.742 3.877 -0.135 RESID 19 (K): C 179.974 179.974 178.973 1.001 RESID 19 (K): CA 56.083 56.083 58.286 -2.203 RESID 19 (K): CB 28.650 28.650 31.630 -2.980 RESID 19 (K): H 8.224 8.224 8.175 0.049 RESID 20 (L): N 118.032 118.032 119.572 -1.540 RESID 20 (L): HA 3.968 3.968 4.099 -0.131 RESID 20 (L): C 179.654 179.654 178.814 0.840 RESID 20 (L): CA 57.978 57.978 57.998 -0.020 RESID 20 (L): CB 39.438 39.438 41.418 -1.980 RESID 20 (L): H 8.538 8.538 8.067 0.471 RESID 21 (S): N 117.253 117.253 114.353 2.900 RESID 21 (S): HA 4.292 4.292 4.311 -0.019 RESID 21 (S): C 178.356 178.356 176.809 1.547 RESID 21 (S): CA 60.375 60.375 61.125 -0.750 RESID 21 (S): CB 61.836 61.836 62.951 -1.115 RESID 21 (S): H 8.265 8.265 8.260 0.005 RESID 22 (Q): N 122.555 122.555 118.551 4.004 RESID 22 (Q): HA 3.806 3.806 4.257 -0.451 RESID 22 (Q): C 176.997 176.997 177.075 -0.078 RESID 22 (Q): CA 57.578 57.578 57.724 -0.146 RESID 22 (Q): CB 27.132 27.132 28.899 -1.767 RESID 22 (Q): H 7.614 7.614 8.111 -0.497 RESID 23 (K): N 116.070 116.070 118.438 -2.368 RESID 23 (K): HA 4.238 4.238 4.437 -0.199 RESID 23 (K): C 175.419 175.419 176.944 -1.525 RESID 23 (K): CA 52.943 52.943 56.644 -3.701 RESID 23 (K): CB 31.048 31.048 33.720 -2.672 RESID 23 (K): H 7.149 7.149 7.736 -0.587 RESID 24 (G): N 105.373 105.373 105.407 -0.034 RESID 24 (G): C 173.680 173.680 174.204 -0.524 RESID 24 (G): CA 44.313 44.313 45.422 -1.109 RESID 24 (G): H 7.510 7.510 8.015 -0.505 RESID 25 (Y): N 119.630 119.630 120.283 -0.653 RESID 25 (Y): HA 4.447 4.447 4.089 0.358 RESID 25 (Y): C 174.779 174.779 174.201 0.578 RESID 25 (Y): CA 57.761 57.761 58.961 -1.200 RESID 25 (Y): CB 39.301 39.301 36.785 2.516 RESID 25 (Y): H 7.811 7.811 7.939 -0.128 RESID 26 (S): N 115.692 115.692 112.908 2.784 RESID 26 (S): HA 4.184 4.184 4.574 -0.390 RESID 26 (S): C 173.860 173.860 175.672 -1.812 RESID 26 (S): CA 56.083 56.083 59.143 -3.060 RESID 26 (S): CB 63.275 63.275 64.108 -0.833 RESID 26 (S): H 8.465 8.465 8.576 -0.111 RESID 27 (W): N 126.635 126.635 122.712 3.923 RESID 27 (W): HA 4.211 4.211 4.389 -0.178 RESID 27 (W): C 176.278 176.278 176.550 -0.272 RESID 27 (W): CA 58.400 58.400 59.888 -1.488 RESID 27 (W): CB 29.210 29.210 28.619 0.591 RESID 27 (W): H 8.784 8.784 8.412 0.372 RESID 28 (S): N 113.615 113.615 112.956 0.659 RESID 28 (S): HA 4.238 4.238 3.548 0.690 RESID 28 (S): C 177.719 177.719 175.854 1.865 RESID 28 (S): CA 58.640 58.640 57.730 0.910 RESID 28 (S): CB 61.996 61.996 61.754 0.242 RESID 28 (S): H 8.060 8.060 6.828 1.232 RESID 29 (Q): N 119.782 119.782 120.880 -1.098 RESID 29 (Q): HA 4.147 4.147 4.106 0.041 RESID 29 (Q): C 179.435 179.435 177.561 1.874 RESID 29 (Q): CA 56.379 56.379 58.547 -2.168 RESID 29 (Q): CB 27.235 27.235 29.151 -1.916 RESID 29 (Q): H 7.335 7.335 7.379 -0.044 RESID 30 (F): N 114.022 114.022 115.975 -1.953 RESID 30 (F): HA 4.633 4.633 4.727 -0.094 RESID 30 (F): C 175.141 175.141 175.566 -0.425 RESID 30 (F): CA 56.163 56.163 56.627 -0.464 RESID 30 (F): CB 37.840 37.840 39.292 -1.452 RESID 30 (F): H 6.758 6.758 7.945 -1.187 RESID 31 (S): N 114.591 114.591 116.472 -1.881 RESID 31 (S): HA 4.238 4.238 4.254 -0.016 RESID 31 (S): C 173.660 173.660 175.247 -1.587 RESID 31 (S): CA 57.841 57.841 60.484 -2.643 RESID 31 (S): CB 63.275 63.275 64.032 -0.757 RESID 31 (S): H 7.464 7.464 7.387 0.077 RESID 32 (D): N 122.131 122.131 115.542 6.589 RESID 32 (D): HA 4.466 4.466 4.569 -0.103 RESID 32 (D): C 175.938 175.938 175.260 0.678 RESID 32 (D): CA 53.446 53.446 54.442 -0.996 RESID 32 (D): CB 39.701 39.701 42.044 -2.343 RESID 32 (D): H 8.223 8.223 8.467 -0.244 RESID 33 (V): N 118.757 118.757 117.110 1.647 RESID 33 (V): HA 3.860 3.860 3.656 0.204 RESID 33 (V): C 176.001 176.001 175.152 0.849 RESID 33 (V): CA 61.574 61.574 64.258 -2.684 RESID 33 (V): CB 31.310 31.310 30.029 1.281 RESID 33 (V): H 7.819 7.819 8.208 -0.389 RESID 34 (E): N 123.761 123.761 117.699 6.062 RESID 34 (E): HA 3.919 3.919 4.334 -0.415 RESID 34 (E): C 176.340 176.340 176.284 0.056 RESID 34 (E): CA 55.523 55.523 56.705 -1.182 RESID 34 (E): CB 28.993 28.993 29.902 -0.909 RESID 34 (E): H 8.310 8.310 8.052 0.258 RESID 35 (E): N 121.432 121.432 120.791 0.641 RESID 35 (E): HA 4.224 4.224 4.298 -0.074 RESID 35 (E): C 175.838 175.838 176.540 -0.702 RESID 35 (E): CA 56.163 56.163 57.075 -0.912 RESID 35 (E): CB 28.913 28.913 30.117 -1.204 RESID 35 (E): H 8.026 8.026 8.363 -0.337 RESID 36 (N): N 119.135 119.135 118.048 1.087 RESID 36 (N): HA 4.481 4.481 4.481 0.000 RESID 36 (N): C 174.719 174.719 174.789 -0.070 RESID 36 (N): CA 52.704 52.704 53.574 -0.870 RESID 36 (N): CB 37.680 37.680 38.038 -0.358 RESID 36 (N): H 8.364 8.364 8.479 -0.115 RESID 37 (R): N 121.686 121.686 122.608 -0.922 RESID 37 (R): HA 4.410 4.410 4.294 0.116 RESID 37 (R): C 176.158 176.158 176.467 -0.309 RESID 37 (R): CA 55.261 55.261 57.303 -2.042 RESID 37 (R): CB 29.290 29.290 31.040 -1.750 RESID 37 (R): H 8.192 8.192 8.786 -0.594 RESID 38 (T): N 115.736 115.736 113.234 2.502 RESID 38 (T): HA 4.206 4.206 4.332 -0.126 RESID 38 (T): C 174.120 174.120 174.123 -0.003 RESID 38 (T): CA 61.254 61.254 61.786 -0.532 RESID 38 (T): CB 68.686 68.686 68.957 -0.271 RESID 38 (T): H 8.167 8.167 8.313 -0.146 RESID 39 (E): N 123.072 123.072 121.032 2.040 RESID 39 (E): HA 4.103 4.103 4.326 -0.223 RESID 39 (E): C 175.359 175.359 175.111 0.248 RESID 39 (E): CA 55.341 55.341 56.975 -1.634 RESID 39 (E): CB 29.050 29.050 30.412 -1.362 RESID 39 (E): H 8.292 8.292 8.037 0.255 RESID 40 (A): N 126.162 126.162 124.960 1.202 RESID 40 (A): HA 4.169 4.169 4.664 -0.495 RESID 40 (A): CA 49.587 49.587 49.975 -0.388 RESID 40 (A): CB 16.824 16.824 19.659 -2.835 RESID 40 (A): H 8.253 8.253 8.355 -0.102 RESID 42 (E): N 121.009 121.009 119.593 1.416 RESID 42 (E): HA 4.049 4.049 4.572 -0.523 RESID 42 (E): C 176.857 176.857 176.938 -0.081 RESID 42 (E): CA 56.322 56.322 54.563 1.759 RESID 42 (E): CB 29.233 29.233 31.893 -2.660 RESID 42 (E): H 8.447 8.447 8.482 -0.035 RESID 43 (G): N 110.039 110.039 107.926 2.113 RESID 43 (G): C 174.180 174.180 174.500 -0.320 RESID 43 (G): CA 44.496 44.496 46.215 -1.718 RESID 43 (G): H 8.406 8.406 8.536 -0.130 RESID 44 (T): N 113.014 113.014 111.195 1.819 RESID 44 (T): HA 4.130 4.130 4.345 -0.215 RESID 44 (T): C 174.599 174.599 173.477 1.122 RESID 44 (T): CA 61.174 61.174 61.822 -0.648 RESID 44 (T): CB 68.766 68.766 69.642 -0.876 RESID 44 (T): H 7.952 7.952 8.095 -0.143 RESID 45 (E): N 122.904 122.904 121.589 1.315 RESID 45 (E): HA 4.157 4.157 4.122 0.035 RESID 45 (E): C 177.119 177.119 175.734 1.385 RESID 45 (E): CA 56.140 56.140 57.233 -1.093 RESID 45 (E): CB 28.571 28.571 29.315 -0.744 RESID 45 (E): H 8.524 8.524 8.546 -0.022 RESID 46 (S): N 115.236 115.236 117.059 -1.823 RESID 46 (S): HA 4.120 4.120 4.508 -0.388 RESID 46 (S): C 176.320 176.320 175.819 0.501 RESID 46 (S): CA 58.240 58.240 59.314 -1.074 RESID 46 (S): CB 62.236 62.236 63.695 -1.459 RESID 46 (S): H 8.053 8.053 8.279 -0.226 RESID 47 (E): N 122.899 122.899 121.046 1.853 RESID 47 (E): C 177.319 177.319 176.404 0.915 RESID 47 (E): CA 56.882 56.882 57.729 -0.847 RESID 47 (E): CB 27.155 27.155 30.072 -2.917 RESID 47 (E): H 8.455 8.455 8.290 0.165 RESID 48 (M): N 119.852 119.852 114.746 5.106 RESID 48 (M): HA 4.076 4.076 4.241 -0.165 RESID 48 (M): C 176.280 176.280 175.294 0.986 RESID 48 (M): CA 55.204 55.204 55.825 -0.621 RESID 48 (M): CB 28.993 28.993 30.540 -1.547 RESID 48 (M): H 8.112 8.112 7.889 0.223 RESID 49 (E): N 121.542 121.542 114.774 6.768 RESID 49 (E): HA 4.049 4.049 3.996 0.053 RESID 49 (E): C 175.978 175.978 176.437 -0.459 RESID 49 (E): CA 55.843 55.843 56.864 -1.021 RESID 49 (E): CB 28.970 28.970 28.490 0.480 RESID 49 (E): H 8.318 8.318 8.512 -0.194 RESID 50 (T): N 117.711 117.711 112.554 5.157 RESID 50 (T): HA 4.400 4.400 4.283 0.117 RESID 50 (T): CA 58.959 58.959 62.117 -3.158 RESID 50 (T): CB 68.606 68.606 68.439 0.167 RESID 50 (T): H 8.161 8.161 7.785 0.376 RESID 52 (S): N 115.578 115.578 116.405 -0.827 RESID 52 (S): HA 4.206 4.206 3.975 0.231 RESID 52 (S): C 174.200 174.200 174.857 -0.657 RESID 52 (S): CA 57.818 57.818 59.491 -1.673 RESID 52 (S): CB 62.613 62.613 62.122 0.491 RESID 52 (S): H 8.273 8.273 8.612 -0.339 RESID 53 (A): N 125.481 125.481 122.745 2.736 RESID 53 (A): HA 4.130 4.130 4.077 0.053 RESID 53 (A): C 177.676 177.676 178.223 -0.547 RESID 53 (A): CA 51.665 51.665 54.613 -2.948 RESID 53 (A): CB 17.783 17.783 19.357 -1.574 RESID 53 (A): H 8.198 8.198 7.825 0.373 RESID 54 (I): N 118.559 118.559 115.630 2.929 RESID 54 (I): HA 4.002 4.002 4.089 -0.087 RESID 54 (I): C 175.861 175.861 175.675 0.186 RESID 54 (I): CA 61.494 61.494 60.453 1.041 RESID 54 (I): CB 37.304 37.304 38.426 -1.122 RESID 54 (I): H 7.931 7.931 7.918 0.013 RESID 55 (N): N 121.305 121.305 117.136 4.169 RESID 55 (N): HA 4.603 4.603 4.330 0.273 RESID 55 (N): C 175.159 175.159 175.698 -0.539 RESID 55 (N): CA 52.646 52.646 54.389 -1.743 RESID 55 (N): CB 37.783 37.783 37.996 -0.213 RESID 55 (N): H 8.354 8.354 8.307 0.047 RESID 56 (G): N 108.575 108.575 105.433 3.142 RESID 56 (G): C 173.083 173.083 174.545 -1.462 RESID 56 (G): CA 44.393 44.393 44.612 -0.219 RESID 56 (G): H 8.135 8.135 8.472 -0.337 RESID 57 (N): N 118.964 118.964 119.076 -0.112 RESID 57 (N): HA 4.577 4.577 4.885 -0.308 RESID 57 (N): CA 50.249 50.249 52.478 -2.229 RESID 57 (N): CB 36.824 36.824 39.103 -2.279 RESID 57 (N): H 8.023 8.023 8.081 -0.058 RESID 59 (S): N 114.705 114.705 111.254 3.451 RESID 59 (S): HA 4.130 4.130 4.509 -0.379 RESID 59 (S): C 174.182 174.182 173.002 1.180 RESID 59 (S): CA 58.217 58.217 58.408 -0.191 RESID 59 (S): CB 62.133 62.133 63.668 -1.535 RESID 59 (S): H 8.199 8.199 8.459 -0.260 RESID 60 (W): N 121.696 121.696 123.809 -2.113 RESID 60 (W): HA 4.174 4.174 4.887 -0.713 RESID 60 (W): C 177.557 177.557 175.261 2.296 RESID 60 (W): CA 56.482 56.482 57.121 -0.639 RESID 60 (W): CB 28.274 28.274 29.039 -0.765 RESID 60 (W): H 7.732 7.732 8.281 -0.549 RESID 61 (H): N 126.461 126.461 119.209 7.252 RESID 61 (H): HA 4.094 4.094 4.443 -0.349 RESID 61 (H): C 177.557 177.557 176.087 1.470 RESID 61 (H): CA 56.379 56.379 55.582 0.797 RESID 61 (H): CB 30.032 30.032 29.987 0.045 RESID 61 (H): H 7.869 7.869 8.418 -0.549 RESID 62 (L): N 122.899 122.899 120.397 2.502 RESID 62 (L): HA 4.262 4.262 4.022 0.239 RESID 62 (L): C 176.717 176.717 175.535 1.182 RESID 62 (L): CA 53.982 53.982 54.902 -0.920 RESID 62 (L): CB 40.477 40.477 40.408 0.069 RESID 62 (L): H 7.804 7.804 7.698 0.106 RESID 63 (A): N 123.773 123.773 120.219 3.554 RESID 63 (A): HA 4.049 4.049 4.152 -0.103 RESID 63 (A): C 179.954 179.954 176.281 3.673 RESID 63 (A): CA 51.448 51.448 53.185 -1.737 RESID 63 (A): CB 17.383 17.383 19.082 -1.699 RESID 63 (A): H 8.087 8.087 7.421 0.666 RESID 64 (D): N 118.510 118.510 119.549 -1.039 RESID 64 (D): HA 4.080 4.080 4.826 -0.746 RESID 64 (D): C 175.601 175.601 175.124 0.477 RESID 64 (D): CA 53.366 53.366 54.283 -0.917 RESID 64 (D): CB 39.941 39.941 39.995 -0.054 RESID 64 (D): H 8.091 8.091 8.652 -0.561 RESID 65 (S): N 116.189 116.189 116.085 0.104 RESID 65 (S): HA 4.576 4.576 4.954 -0.378 RESID 65 (S): CA 55.443 55.443 55.976 -0.533 RESID 65 (S): CB 62.396 62.396 64.686 -2.290 RESID 65 (S): H 7.978 7.978 7.983 -0.005 RESID 67 (A): N 123.399 123.399 121.718 1.681 RESID 67 (A): HA 4.200 4.200 4.266 -0.066 RESID 67 (A): C 177.579 177.579 177.002 0.577 RESID 67 (A): CA 51.528 51.528 52.688 -1.160 RESID 67 (A): CB 17.566 17.566 19.158 -1.592 RESID 67 (A): H 8.173 8.173 8.034 0.139 RESID 68 (V): N 118.835 118.835 118.779 0.056 RESID 68 (V): HA 3.798 3.798 3.835 -0.037 RESID 68 (V): CA 61.037 61.037 62.206 -1.169 RESID 68 (V): CB 31.310 31.310 30.973 0.337 RESID 68 (V): H 7.927 7.927 8.203 -0.276 RESID 69 (N): N 121.197 121.197 122.271 -1.074 RESID 69 (N): HA 4.026 4.026 4.549 -0.523 RESID 69 (N): C 175.399 175.399 176.733 -1.334 RESID 69 (N): CA 52.726 52.726 54.135 -1.409 RESID 69 (N): CB 37.783 37.783 38.980 -1.197 RESID 69 (N): H 8.353 8.353 8.658 -0.305 RESID 70 (G): N 109.223 109.223 108.641 0.582 RESID 70 (G): C 177.057 177.057 172.945 4.112 RESID 70 (G): CA 44.553 44.553 44.692 -0.139 RESID 70 (G): H 8.248 8.248 8.277 -0.029 RESID 71 (A): N 123.297 123.297 121.899 1.398 RESID 71 (A): HA 4.187 4.187 4.691 -0.504 RESID 71 (A): C 175.459 175.459 175.406 0.053 RESID 71 (A): CA 51.767 51.767 51.793 -0.026 RESID 71 (A): CB 17.543 17.543 20.045 -2.502 RESID 71 (A): H 8.065 8.065 8.083 -0.018 RESID 72 (T): N 112.143 112.143 112.719 -0.576 RESID 72 (T): HA 4.228 4.228 4.552 -0.324 RESID 72 (T): C 174.999 174.999 174.100 0.899 RESID 72 (T): CA 61.094 61.094 61.007 0.087 RESID 72 (T): CB 68.766 68.766 70.239 -1.473 RESID 72 (T): H 8.024 8.024 8.052 -0.028 RESID 73 (G): N 110.365 110.365 109.526 0.839 RESID 73 (G): C 177.297 177.297 173.571 3.726 RESID 73 (G): CA 44.473 44.473 45.860 -1.387 RESID 73 (G): H 8.235 8.235 8.453 -0.218 RESID 74 (H): N 117.513 117.513 119.423 -1.910 RESID 74 (H): HA 3.771 3.771 4.214 -0.443 RESID 74 (H): C 177.539 177.539 173.788 3.751 RESID 74 (H): CA 58.959 58.959 56.847 2.112 RESID 74 (H): CB 27.155 27.155 28.300 -1.145 RESID 74 (H): H 7.853 7.853 8.461 -0.608 RESID 75 (S): N 116.469 116.469 118.906 -2.437 RESID 75 (S): HA 4.184 4.184 4.363 -0.179 RESID 75 (S): C 174.442 174.442 174.762 -0.320 RESID 75 (S): CA 59.998 59.998 57.958 2.040 RESID 75 (S): CB 62.156 62.156 63.709 -1.553 RESID 75 (S): H 8.171 8.171 8.450 -0.279 RESID 76 (S): N 117.508 117.508 118.130 -0.622 RESID 76 (S): HA 4.400 4.400 4.244 0.156 RESID 76 (S): C 176.360 176.360 175.105 1.255 RESID 76 (S): CA 60.398 60.398 59.673 0.725 RESID 76 (S): CB 61.676 61.676 63.089 -1.413 RESID 76 (S): H 8.267 8.267 8.147 0.120 RESID 77 (S): N 116.826 116.826 116.219 0.607 RESID 77 (S): HA 4.428 4.428 4.233 0.195 RESID 77 (S): C 174.420 174.420 172.725 1.695 RESID 77 (S): CA 58.160 58.160 58.093 0.067 RESID 77 (S): CB 62.156 62.156 62.956 -0.800 RESID 77 (S): H 8.221 8.221 8.064 0.157 RESID 78 (L): N 123.344 123.344 125.359 -2.015 RESID 78 (L): HA 4.187 4.187 4.479 -0.292 RESID 78 (L): C 176.960 176.960 175.128 1.832 RESID 78 (L): CA 54.484 54.484 54.721 -0.237 RESID 78 (L): CB 40.877 40.877 43.561 -2.684 RESID 78 (L): H 8.124 8.124 7.753 0.371 RESID 79 (D): N 120.233 120.233 125.903 -5.670 RESID 79 (D): HA 4.187 4.187 5.065 -0.878 RESID 79 (D): C 175.698 175.698 175.384 0.314 RESID 79 (D): CA 53.685 53.685 53.704 -0.019 RESID 79 (D): CB 40.260 40.260 42.044 -1.784 RESID 79 (D): H 8.085 8.085 8.285 -0.200 RESID 80 (A): N 124.162 124.162 122.351 1.811 RESID 80 (A): HA 4.243 4.243 4.812 -0.569 RESID 80 (A): C 174.240 174.240 176.015 -1.775 RESID 80 (A): CA 51.745 51.745 51.576 0.169 RESID 80 (A): CB 17.783 17.783 21.323 -3.540 RESID 80 (A): H 8.021 8.021 8.542 -0.521 RESID 81 (R): N 118.969 118.969 119.397 -0.428 RESID 81 (R): HA 3.784 3.784 4.383 -0.599 RESID 81 (R): C 175.961 175.961 175.897 0.064 RESID 81 (R): CA 60.398 60.398 56.131 4.267 RESID 81 (R): CB 31.390 31.390 31.505 -0.115 RESID 81 (R): H 7.982 7.982 8.644 -0.662 RESID 82 (E): N 121.244 121.244 121.009 0.235 RESID 82 (E): HA 4.133 4.133 4.554 -0.421 RESID 82 (E): C 175.858 175.858 174.817 1.041 RESID 82 (E): CA 55.843 55.843 56.324 -0.481 RESID 82 (E): CB 28.993 28.993 30.527 -1.534 RESID 82 (E): H 8.269 8.269 8.484 -0.215 RESID 83 (V): N 122.640 122.640 120.299 2.341 RESID 83 (V): HA 4.076 4.076 4.189 -0.113 RESID 83 (V): C 176.340 176.340 175.879 0.461 RESID 83 (V): CA 61.197 61.197 61.281 -0.084 RESID 83 (V): CB 29.392 29.392 33.290 -3.898 RESID 83 (V): H 8.659 8.659 7.880 0.779 RESID 84 (I): N 125.570 125.570 124.886 0.684 RESID 84 (I): HA 3.953 3.953 4.114 -0.161 RESID 84 (I): CA 57.738 57.738 59.097 -1.359 RESID 84 (I): CB 37.121 37.121 37.117 0.004 RESID 84 (I): H 8.296 8.296 8.531 -0.235 RESID 86 (M): N 121.775 121.775 114.450 7.325 RESID 86 (M): HA 4.130 4.130 4.162 -0.032 RESID 86 (M): C 174.882 174.882 177.493 -2.611 RESID 86 (M): CA 55.580 55.580 58.257 -2.677 RESID 86 (M): CB 28.890 28.890 32.148 -3.258 RESID 86 (M): H 8.269 8.269 8.051 0.218 RESID 87 (A): N 124.741 124.741 117.361 7.380 RESID 87 (A): HA 4.160 4.160 4.415 -0.255 RESID 87 (A): CA 49.850 49.850 52.125 -2.275 RESID 87 (A): CB 17.566 17.566 19.250 -1.684 RESID 87 (A): H 8.091 8.091 7.320 0.771 RESID 88 (A): N 121.374 121.374 120.735 0.639 RESID 88 (A): HA 4.150 4.150 4.392 -0.242 RESID 88 (A): C 180.916 180.916 177.643 3.273 RESID 88 (A): CA 52.407 52.407 50.853 1.554 RESID 88 (A): CB 17.463 17.463 20.166 -2.704 RESID 88 (A): H 7.953 7.953 7.295 0.658 RESID 89 (V): N 119.344 119.344 122.956 -3.612 RESID 89 (V): HA 3.999 3.999 3.983 0.016 RESID 89 (V): C 176.857 176.857 177.296 -0.439 RESID 89 (V): CA 61.836 61.836 65.228 -3.392 RESID 89 (V): CB 31.071 31.071 31.884 -0.813 RESID 89 (V): H 8.157 8.157 8.817 -0.660 RESID 90 (K): N 121.264 121.264 116.868 4.396 RESID 90 (K): HA 4.147 4.147 4.314 -0.167 RESID 90 (K): C 175.099 175.099 176.585 -1.486 RESID 90 (K): CA 56.083 56.083 57.844 -1.762 RESID 90 (K): CB 28.913 28.913 31.136 -2.223 RESID 90 (K): H 8.521 8.521 8.158 0.363 RESID 91 (Q): N 115.895 115.895 117.128 -1.233 RESID 91 (Q): HA 4.214 4.214 4.466 -0.252 RESID 91 (Q): C 173.740 173.740 176.961 -3.221 RESID 91 (Q): CA 57.921 57.921 57.168 0.753 RESID 91 (Q): CB 27.235 27.235 30.555 -3.320 RESID 91 (Q): H 7.979 7.979 7.769 0.210 RESID 92 (A): N 119.501 119.501 124.385 -4.884 RESID 92 (A): HA 3.999 3.999 4.163 -0.164 RESID 92 (A): C 179.537 179.537 179.366 0.171 RESID 92 (A): CA 54.245 54.245 55.480 -1.235 RESID 92 (A): CB 16.767 16.767 18.537 -1.770 RESID 92 (A): H 7.669 7.669 8.496 -0.827 RESID 93 (L): N 120.335 120.335 119.830 0.505 RESID 93 (L): HA 4.103 4.103 3.958 0.145 RESID 93 (L): C 179.075 179.075 178.422 0.653 RESID 93 (L): CA 57.921 57.921 57.042 0.879 RESID 93 (L): CB 40.557 40.557 41.705 -1.148 RESID 93 (L): H 8.563 8.563 7.531 1.032 RESID 94 (R): N 118.445 118.445 119.684 -1.239 RESID 94 (R): HA 4.057 4.057 3.964 0.093 RESID 94 (R): C 178.396 178.396 178.168 0.228 RESID 94 (R): CA 59.736 59.736 59.988 -0.252 RESID 94 (R): CB 28.091 28.091 29.965 -1.873 RESID 94 (R): H 8.052 8.052 8.165 -0.113 RESID 95 (E): N 115.889 115.889 118.299 -2.410 RESID 95 (E): HA 3.968 3.968 4.172 -0.204 RESID 95 (E): C 179.794 179.794 178.777 1.017 RESID 95 (E): CA 58.217 58.217 58.975 -0.758 RESID 95 (E): CB 28.091 28.091 29.466 -1.375 RESID 95 (E): H 7.747 7.747 8.115 -0.368 RESID 96 (A): N 122.893 122.893 121.922 0.971 RESID 96 (A): HA 3.972 3.972 4.219 -0.247 RESID 96 (A): C 181.473 181.473 179.581 1.892 RESID 96 (A): CA 54.302 54.302 54.599 -0.297 RESID 96 (A): CB 17.703 17.703 18.677 -0.974 RESID 96 (A): H 8.838 8.838 7.921 0.917 RESID 97 (G): N 108.575 108.575 106.253 2.322 RESID 97 (G): C 174.999 174.999 175.645 -0.646 RESID 97 (G): CA 45.991 45.991 46.574 -0.583 RESID 97 (G): H 9.110 9.110 8.495 0.615 RESID 98 (D): N 122.205 122.205 122.566 -0.361 RESID 98 (D): HA 4.265 4.265 4.570 -0.305 RESID 98 (D): C 178.715 178.715 178.134 0.581 RESID 98 (D): CA 57.019 57.019 56.892 0.127 RESID 98 (D): CB 38.479 38.479 41.052 -2.573 RESID 98 (D): H 8.110 8.110 8.387 -0.277 RESID 99 (E): N 120.012 120.012 118.892 1.120 RESID 99 (E): HA 4.169 4.169 4.130 0.039 RESID 99 (E): C 177.259 177.259 178.671 -1.412 RESID 99 (E): CA 55.044 55.044 59.362 -4.318 RESID 99 (E): CB 28.491 28.491 30.004 -1.513 RESID 99 (E): H 8.116 8.116 7.810 0.306 RESID 100 (F): N 120.345 120.345 118.857 1.488 RESID 100 (F): HA 4.080 4.080 4.501 -0.421 RESID 100 (F): C 178.618 178.618 177.101 1.517 RESID 100 (F): CA 56.802 56.802 59.956 -3.154 RESID 100 (F): CB 32.908 32.908 39.892 -6.984 RESID 100 (F): H 8.511 8.511 7.780 0.731 RESID 101 (E): N 117.432 117.432 120.945 -3.513 RESID 101 (E): HA 3.838 3.838 4.168 -0.330 RESID 101 (E): C 177.339 177.339 178.686 -1.347 RESID 101 (E): CA 57.601 57.601 59.053 -1.452 RESID 101 (E): CB 28.593 28.593 30.163 -1.570 RESID 101 (E): H 7.999 7.999 8.674 -0.675 RESID 102 (L): N 116.750 116.750 119.366 -2.616 RESID 102 (L): HA 4.013 4.013 4.132 -0.119 RESID 102 (L): CA 56.083 56.083 57.095 -1.012 RESID 102 (L): CB 39.781 39.781 42.107 -2.326 RESID 102 (L): H 7.370 7.370 7.978 -0.608 RESID 103 (R): N 115.832 115.832 120.063 -4.231 RESID 103 (R): HA 4.238 4.238 3.945 0.293 RESID 103 (R): C 176.937 176.937 176.786 0.151 RESID 103 (R): CA 58.217 58.217 58.642 -0.425 RESID 103 (R): CB 31.150 31.150 29.697 1.453 RESID 103 (R): H 7.456 7.456 8.157 -0.701 RESID 104 (Y): N 119.040 119.040 115.502 3.538 RESID 104 (Y): C 174.962 174.962 175.421 -0.459 RESID 104 (Y): CA 55.204 55.204 58.154 -2.950 RESID 104 (Y): CB 35.466 35.466 39.950 -4.484 RESID 104 (Y): H 7.913 7.913 7.669 0.244 RESID 105 (R): N 119.463 119.463 119.026 0.437 RESID 105 (R): HA 3.760 3.760 3.837 -0.077 RESID 105 (R): C 175.778 175.778 176.573 -0.795 RESID 105 (R): CA 57.921 57.921 59.404 -1.483 RESID 105 (R): CB 27.794 27.794 28.849 -1.056 RESID 105 (R): H 7.262 7.262 8.192 -0.930 RESID 106 (R): N 118.980 118.980 117.381 1.599 RESID 106 (R): HA 4.022 4.022 4.526 -0.504 RESID 106 (R): C 177.257 177.257 175.952 1.305 RESID 106 (R): CA 52.943 52.943 55.798 -2.855 RESID 106 (R): CB 27.554 27.554 32.965 -5.411 RESID 106 (R): H 8.446 8.446 8.259 0.187 RESID 107 (A): N 121.800 121.800 125.083 -3.283 RESID 107 (A): HA 3.986 3.986 4.216 -0.230 RESID 107 (A): C 175.701 175.701 176.227 -0.526 RESID 107 (A): CA 54.644 54.644 52.675 1.968 RESID 107 (A): CB 17.063 17.063 17.671 -0.608 RESID 107 (A): H 7.809 7.809 7.807 0.002 RESID 108 (F): N 121.709 121.709 121.782 -0.073 RESID 108 (F): HA 4.076 4.076 4.386 -0.310 RESID 108 (F): C 174.982 174.982 175.235 -0.253 RESID 108 (F): CA 57.042 57.042 59.179 -2.138 RESID 108 (F): CB 39.838 39.838 39.991 -0.153 RESID 108 (F): H 8.402 8.402 8.402 0.000 RESID 109 (S): N 114.597 114.597 116.999 -2.402 RESID 109 (S): HA 4.280 4.280 4.446 -0.166 RESID 109 (S): C 175.421 175.421 173.491 1.930 RESID 109 (S): CA 55.044 55.044 57.306 -2.262 RESID 109 (S): H 7.816 7.816 7.420 0.396 RESID 110 (D): N 119.945 119.945 120.755 -0.810 RESID 110 (D): HA 4.469 4.469 4.581 -0.112 RESID 110 (D): C 178.196 178.196 177.735 0.461 RESID 110 (D): CA 55.980 55.980 55.498 0.482 RESID 110 (D): CB 37.840 37.840 40.439 -2.599 RESID 110 (D): H 8.390 8.390 8.516 -0.126 RESID 111 (L): N 120.751 120.751 121.292 -0.541 RESID 111 (L): HA 3.914 3.914 3.952 -0.038 RESID 111 (L): C 177.157 177.157 177.355 -0.198 RESID 111 (L): CA 57.099 57.099 57.540 -0.441 RESID 111 (L): CB 40.797 40.797 41.779 -0.982 RESID 111 (L): H 7.757 7.757 7.873 -0.116 RESID 112 (T): N 109.408 109.408 114.069 -4.661 RESID 112 (T): HA 4.113 4.113 3.925 0.188 RESID 112 (T): C 177.157 177.157 176.043 1.114 RESID 112 (T): CA 64.690 64.690 66.062 -1.372 RESID 112 (T): CB 67.407 67.407 68.441 -1.034 RESID 112 (T): H 8.330 8.330 7.440 0.890 RESID 113 (S): N 115.882 115.882 114.938 0.944 RESID 113 (S): HA 4.157 4.157 4.274 -0.117 RESID 113 (S): C 175.319 175.319 176.054 -0.735 RESID 113 (S): CA 59.736 59.736 59.906 -0.169 RESID 113 (S): CB 62.213 62.213 62.889 -0.676 RESID 113 (S): H 7.634 7.634 7.771 -0.137 RESID 114 (Q): N 118.527 118.527 119.465 -0.938 RESID 114 (Q): HA 3.914 3.914 4.251 -0.337 RESID 114 (Q): C 175.978 175.978 176.551 -0.573 RESID 114 (Q): CA 56.459 56.459 57.534 -1.075 RESID 114 (Q): CB 28.011 28.011 29.938 -1.927 RESID 114 (Q): H 7.624 7.624 7.301 0.323 RESID 115 (L): N 118.246 118.246 119.671 -1.425 RESID 115 (L): HA 3.919 3.919 4.195 -0.276 RESID 115 (L): C 176.198 176.198 176.442 -0.244 RESID 115 (L): CA 54.804 54.804 53.863 0.941 RESID 115 (L): CB 42.555 42.555 41.386 1.169 RESID 115 (L): H 7.401 7.401 8.111 -0.710 RESID 116 (H): N 119.870 119.870 120.268 -0.398 RESID 116 (H): HA 4.174 4.174 4.275 -0.101 RESID 116 (H): C 174.122 174.122 175.038 -0.916 RESID 116 (H): CA 56.379 56.379 57.615 -1.236 RESID 116 (H): CB 28.251 28.251 29.998 -1.747 RESID 116 (H): H 8.156 8.156 8.079 0.077 RESID 117 (I): N 122.249 122.249 117.517 4.732 RESID 117 (I): HA 4.013 4.013 3.494 0.519 RESID 117 (I): C 175.998 175.998 175.089 0.909 RESID 117 (I): CA 60.717 60.717 61.673 -0.957 RESID 117 (I): CB 37.224 37.224 37.584 -0.360 RESID 117 (I): H 8.660 8.660 7.614 1.046 RESID 118 (T): N 115.162 115.162 123.155 -7.993 RESID 118 (T): HA 4.173 4.173 4.806 -0.633 RESID 118 (T): CA 57.921 57.921 59.106 -1.185 RESID 118 (T): CB 63.434 63.434 70.433 -6.999 RESID 118 (T): H 8.261 8.261 7.979 0.282 RESID 120 (G): N 109.554 109.554 110.356 -0.802 RESID 120 (G): C 179.814 179.814 174.763 5.051 RESID 120 (G): CA 44.393 44.393 46.240 -1.847 RESID 120 (G): H 8.425 8.425 8.617 -0.192 RESID 121 (T): N 113.221 113.221 113.750 -0.529 RESID 121 (T): HA 4.173 4.173 4.431 -0.258 RESID 121 (T): C 178.096 178.096 174.731 3.365 RESID 121 (T): CA 58.777 58.777 62.723 -3.946 RESID 121 (T): CB 63.994 63.994 70.527 -6.533 RESID 121 (T): H 7.823 7.823 7.681 0.142 RESID 122 (A): N 121.987 121.987 126.142 -4.155 RESID 122 (A): HA 4.026 4.026 4.518 -0.492 RESID 122 (A): C 177.397 177.397 176.842 0.555 RESID 122 (A): CA 52.624 52.624 50.804 1.819 RESID 122 (A): CB 18.525 18.525 17.444 1.081 RESID 122 (A): H 7.953 7.953 8.110 -0.157 RESID 123 (Y): N 120.998 120.998 122.914 -1.916 RESID 123 (Y): HA 4.670 4.670 3.997 0.673 RESID 123 (Y): C 176.060 176.060 177.109 -1.049 RESID 123 (Y): CA 60.055 60.055 62.533 -2.478 RESID 123 (Y): CB 36.482 36.482 38.660 -2.178 RESID 123 (Y): H 8.743 8.743 8.236 0.506 RESID 124 (Q): N 115.100 115.100 116.711 -1.611 RESID 124 (Q): HA 3.838 3.838 3.939 -0.101 RESID 124 (Q): C 178.098 178.098 178.100 -0.002 RESID 124 (Q): CA 58.640 58.640 58.844 -0.205 RESID 124 (Q): CB 26.516 26.516 28.078 -1.562 RESID 124 (Q): H 8.449 8.449 8.760 -0.311 RESID 125 (S): N 114.084 114.084 115.978 -1.894 RESID 125 (S): HA 4.106 4.106 4.387 -0.281 RESID 125 (S): C 179.557 179.557 176.213 3.344 RESID 125 (S): CA 61.357 61.357 61.375 -0.018 RESID 125 (S): CB 61.357 61.357 63.088 -1.731 RESID 125 (S): H 7.258 7.258 7.786 -0.528 RESID 126 (F): N 113.299 113.299 120.982 -7.683 RESID 126 (F): HA 4.455 4.455 3.942 0.513 RESID 126 (F): C 174.879 174.879 177.555 -2.676 RESID 126 (F): CA 61.117 61.117 61.027 0.090 RESID 126 (F): CB 37.703 37.703 38.755 -1.052 RESID 126 (F): H 6.608 6.608 7.783 -1.175 RESID 127 (E): N 119.452 119.452 118.320 1.132 RESID 127 (E): HA 3.704 3.704 3.859 -0.155 RESID 127 (E): C 176.857 176.857 178.774 -1.917 RESID 127 (E): CA 58.058 58.058 58.657 -0.599 RESID 127 (E): CB 28.890 28.890 29.396 -0.506 RESID 127 (E): H 8.552 8.552 8.587 -0.035 RESID 128 (Q): N 114.660 114.660 119.281 -4.621 RESID 128 (Q): HA 3.760 3.760 4.038 -0.278 RESID 128 (Q): C 178.356 178.356 178.499 -0.143 RESID 128 (Q): CA 58.080 58.080 59.164 -1.085 RESID 128 (Q): CB 26.995 26.995 28.784 -1.789 RESID 128 (Q): H 7.508 7.508 7.643 -0.135 RESID 129 (V): N 118.145 118.145 117.612 0.533 RESID 129 (V): HA 3.593 3.593 3.788 -0.195 RESID 129 (V): C 177.756 177.756 177.921 -0.165 RESID 129 (V): CA 65.090 65.090 65.331 -0.241 RESID 129 (V): CB 30.249 30.249 30.530 -0.281 RESID 129 (V): H 7.031 7.031 7.690 -0.659 RESID 130 (V): N 119.575 119.575 120.386 -0.811 RESID 130 (V): HA 3.742 3.742 3.796 -0.054 RESID 130 (V): C 177.559 177.559 177.922 -0.363 RESID 130 (V): CA 59.096 59.096 65.938 -6.842 RESID 130 (V): CB 29.472 29.472 30.688 -1.216 RESID 130 (V): H 7.848 7.848 7.412 0.436 RESID 131 (N): N 117.238 117.238 118.414 -1.176 RESID 131 (N): HA 4.187 4.187 4.410 -0.223 RESID 131 (N): C 178.775 178.775 177.295 1.480 RESID 131 (N): CA 54.644 54.644 56.868 -2.224 RESID 131 (N): CB 36.265 36.265 38.873 -2.608 RESID 131 (N): H 8.375 8.375 8.328 0.047 RESID 132 (E): N 118.509 118.509 119.337 -0.828 RESID 132 (E): HA 3.806 3.806 4.129 -0.323 RESID 132 (E): C 179.097 179.097 179.699 -0.602 RESID 132 (E): CA 57.978 57.978 59.075 -1.097 RESID 132 (E): CB 27.372 27.372 29.888 -2.516 RESID 132 (E): H 7.244 7.244 8.250 -1.006 RESID 133 (L): N 120.883 120.883 119.062 1.821 RESID 133 (L): HA 3.878 3.878 4.119 -0.241 RESID 133 (L): C 178.016 178.016 177.169 0.847 RESID 133 (L): CA 56.802 56.802 56.857 -0.055 RESID 133 (L): CB 39.781 39.781 42.308 -2.527 RESID 133 (L): H 7.456 7.456 7.885 -0.429 RESID 134 (F): N 113.000 113.000 115.654 -2.654 RESID 134 (F): HA 4.292 4.292 4.983 -0.691 RESID 134 (F): C 176.258 176.258 175.692 0.566 RESID 134 (F): CA 56.539 56.539 55.702 0.837 RESID 134 (F): CB 37.863 37.863 40.141 -2.278 RESID 134 (F): H 6.935 6.935 7.828 -0.893 RESID 135 (R): N 123.730 123.730 120.726 3.004 RESID 135 (R): HA 3.751 3.751 4.022 -0.271 RESID 135 (R): C 176.957 176.957 176.205 0.752 RESID 135 (R): CA 58.937 58.937 58.683 0.254 RESID 135 (R): CB 28.011 28.011 30.218 -2.207 RESID 135 (R): H 7.141 7.141 7.460 -0.319 RESID 136 (D): N 116.640 116.640 114.606 2.034 RESID 136 (D): HA 4.651 4.651 4.616 0.035 RESID 136 (D): C 175.339 175.339 175.611 -0.272 RESID 136 (D): CA 53.343 53.343 53.606 -0.263 RESID 136 (D): CB 39.598 39.598 42.324 -2.726 RESID 136 (D): H 8.632 8.632 8.204 0.428 RESID 137 (G): N 108.518 108.518 107.093 1.425 RESID 137 (G): C 172.324 172.324 172.030 0.294 RESID 137 (G): CA 42.795 42.795 43.842 -1.047 RESID 137 (G): H 7.475 7.475 7.498 -0.023 RESID 138 (V): N 120.611 120.611 122.346 -1.735 RESID 138 (V): HA 4.243 4.243 4.337 -0.094 RESID 138 (V): C 174.160 174.160 174.692 -0.532 RESID 138 (V): CA 61.893 61.893 61.597 0.296 RESID 138 (V): CB 30.808 30.808 33.893 -3.085 RESID 138 (V): H 8.180 8.180 8.351 -0.171 RESID 139 (N): N 115.573 115.573 125.397 -9.824 RESID 139 (N): HA 3.878 3.878 5.010 -1.132 RESID 139 (N): C 174.959 174.959 176.143 -1.184 RESID 139 (N): CA 51.025 51.025 52.121 -1.096 RESID 139 (N): CB 38.639 38.639 39.958 -1.319 RESID 139 (N): H 6.261 6.261 8.310 -2.049 RESID 140 (W): N 118.270 118.270 120.416 -2.146 RESID 140 (W): HA 4.521 4.521 4.611 -0.090 RESID 140 (W): C 177.976 177.976 178.530 -0.554 RESID 140 (W): CA 60.135 60.135 59.557 0.578 RESID 140 (W): CB 29.609 29.609 28.723 0.886 RESID 140 (W): H 8.410 8.410 8.629 -0.219 RESID 141 (G): N 106.190 106.190 106.980 -0.790 RESID 141 (G): C 177.297 177.297 176.257 1.040 RESID 141 (G): CA 46.471 46.471 46.411 0.060 RESID 141 (G): H 8.505 8.505 8.759 -0.254 RESID 142 (R): N 121.325 121.325 121.683 -0.358 RESID 142 (R): HA 4.076 4.076 4.280 -0.204 RESID 142 (R): C 177.457 177.457 178.344 -0.887 RESID 142 (R): CA 57.498 57.498 58.537 -1.039 RESID 142 (R): CB 29.609 29.609 30.162 -0.553 RESID 142 (R): H 8.105 8.105 7.543 0.562 RESID 143 (I): N 120.921 120.921 121.176 -0.255 RESID 143 (I): HA 3.834 3.834 3.832 0.003 RESID 143 (I): C 177.399 177.399 178.127 -0.728 RESID 143 (I): CA 65.889 65.889 65.018 0.871 RESID 143 (I): CB 35.603 35.603 37.511 -1.908 RESID 143 (I): H 7.702 7.702 8.522 -0.820 RESID 144 (V): N 120.613 120.613 118.422 2.191 RESID 144 (V): HA 3.941 3.941 3.902 0.039 RESID 144 (V): C 177.557 177.557 178.277 -0.720 RESID 144 (V): CA 67.088 67.088 65.510 1.578 RESID 144 (V): CB 30.089 30.089 30.621 -0.532 RESID 144 (V): H 8.220 8.220 7.901 0.319 RESID 145 (A): N 121.207 121.207 122.332 -1.125 RESID 145 (A): HA 3.834 3.834 4.121 -0.287 RESID 145 (A): C 177.999 177.999 178.942 -0.943 RESID 145 (A): CA 54.062 54.062 54.311 -0.249 RESID 145 (A): CB 16.983 16.983 18.245 -1.262 RESID 145 (A): H 7.543 7.543 7.535 0.008 RESID 146 (F): N 119.256 119.256 119.622 -0.366 RESID 146 (F): HA 4.643 4.643 4.323 0.320 RESID 146 (F): C 177.299 177.299 176.610 0.689 RESID 146 (F): CA 59.918 59.918 61.857 -1.939 RESID 146 (F): CB 37.863 37.863 39.224 -1.361 RESID 146 (F): H 7.996 7.996 8.551 -0.555 RESID 147 (F): N 119.810 119.810 116.666 3.144 RESID 147 (F): HA 3.816 3.816 4.168 -0.352 RESID 147 (F): C 177.399 177.399 177.576 -0.177 RESID 147 (F): CA 59.119 59.119 61.898 -2.779 RESID 147 (F): CB 39.438 39.438 38.445 0.993 RESID 147 (F): H 7.832 7.832 7.925 -0.093 RESID 148 (S): N 114.707 114.707 116.580 -1.873 RESID 148 (S): HA 4.057 4.057 4.107 -0.050 RESID 148 (S): C 177.357 177.357 176.224 1.133 RESID 148 (S): CA 63.115 63.115 61.690 1.425 RESID 148 (S): CB 61.893 61.893 63.020 -1.127 RESID 148 (S): H 8.416 8.416 7.800 0.616 RESID 149 (F): N 124.318 124.318 120.054 4.264 RESID 149 (F): HA 3.872 3.872 4.493 -0.621 RESID 149 (F): C 176.338 176.338 178.242 -1.904 RESID 149 (F): CA 59.336 59.336 59.176 0.160 RESID 149 (F): CB 37.281 37.281 38.050 -0.769 RESID 149 (F): H 9.065 9.065 7.449 1.616 RESID 150 (G): N 105.894 105.894 106.469 -0.575 RESID 150 (G): C 176.398 176.398 175.728 0.670 RESID 150 (G): CA 47.030 47.030 45.864 1.166 RESID 150 (G): H 7.932 7.932 8.626 -0.694 RESID 151 (G): N 107.425 107.425 108.547 -1.122 RESID 151 (G): C 174.300 174.300 174.757 -0.457 RESID 151 (G): CA 46.950 46.950 45.342 1.608 RESID 151 (G): H 8.799 8.799 8.381 0.418 RESID 152 (A): N 124.398 124.398 122.884 1.514 RESID 152 (A): HA 3.945 3.945 4.333 -0.388 RESID 152 (A): C 177.636 177.636 178.479 -0.843 RESID 152 (A): CA 54.142 54.142 54.030 0.112 RESID 152 (A): CB 17.063 17.063 19.019 -1.956 RESID 152 (A): H 8.219 8.219 8.241 -0.022 RESID 153 (L): N 118.881 118.881 120.152 -1.271 RESID 153 (L): HA 4.049 4.049 4.335 -0.286 RESID 153 (L): C 179.937 179.937 177.861 2.076 RESID 153 (L): CA 55.204 55.204 57.847 -2.643 RESID 153 (L): CB 40.660 40.660 41.880 -1.220 RESID 153 (L): H 8.148 8.148 7.716 0.432 RESID 154 (C): N 118.887 118.887 116.038 2.849 RESID 154 (C): HA 4.106 4.106 4.341 -0.235 RESID 154 (C): CA 63.674 63.674 61.593 2.081 RESID 154 (C): CB 25.237 25.237 26.690 -1.453 RESID 154 (C): H 8.063 8.063 7.903 0.160 RESID 155 (V): N 118.739 118.739 119.966 -1.227 RESID 155 (V): HA 3.797 3.797 3.884 -0.087 RESID 155 (V): C 177.137 177.137 178.446 -1.309 RESID 155 (V): CA 66.129 66.129 66.227 -0.098 RESID 155 (V): CB 30.728 30.728 31.112 -0.384 RESID 155 (V): H 8.020 8.020 7.727 0.293 RESID 156 (E): N 118.953 118.953 119.733 -0.780 RESID 156 (E): HA 3.853 3.853 4.245 -0.392 RESID 156 (E): C 178.036 178.036 178.904 -0.868 RESID 156 (E): CA 58.138 58.138 58.838 -0.700 RESID 156 (E): CB 27.452 27.452 29.617 -2.165 RESID 156 (E): H 8.053 8.053 7.698 0.355 RESID 157 (S): N 113.391 113.391 115.583 -2.192 RESID 157 (S): C 175.299 175.299 177.094 -1.795 RESID 157 (S): CA 62.373 62.373 61.601 0.772 RESID 157 (S): CB 60.854 60.854 63.109 -2.255 RESID 157 (S): H 7.629 7.629 8.536 -0.907 RESID 158 (V): N 120.560 120.560 117.590 2.970 RESID 158 (V): HA 3.704 3.704 4.213 -0.509 RESID 158 (V): C 179.255 179.255 178.036 1.219 RESID 158 (V): CA 65.729 65.729 65.364 0.365 RESID 158 (V): CB 29.609 29.609 31.022 -1.413 RESID 158 (V): H 7.347 7.347 8.037 -0.690 RESID 159 (D): N 122.842 122.842 120.524 2.318 RESID 159 (D): HA 4.130 4.130 4.629 -0.499 RESID 159 (D): C 177.696 177.696 176.863 0.833 RESID 159 (D): CA 56.619 56.619 56.636 -0.017 RESID 159 (D): CB 39.918 39.918 40.975 -1.058 RESID 159 (D): H 8.291 8.291 7.843 0.448 RESID 160 (K): N 115.755 115.755 117.480 -1.725 RESID 160 (K): HA 4.184 4.184 4.407 -0.223 RESID 160 (K): C 174.839 174.839 175.745 -0.906 RESID 160 (K): CA 55.101 55.101 56.777 -1.676 RESID 160 (K): CB 30.488 30.488 32.948 -2.460 RESID 160 (K): H 7.548 7.548 7.383 0.165 RESID 161 (E): N 113.992 113.992 117.551 -3.559 RESID 161 (E): HA 3.751 3.751 4.466 -0.715 RESID 161 (E): C 175.781 175.781 175.278 0.503 RESID 161 (E): CA 56.779 56.779 56.992 -0.213 RESID 161 (E): CB 25.054 25.054 33.042 -7.988 RESID 161 (E): H 7.846 7.846 7.615 0.231 RESID 162 (M): N 118.893 118.893 118.159 0.734 RESID 162 (M): HA 3.941 3.941 4.637 -0.696 RESID 162 (M): C 176.597 176.597 175.467 1.130 RESID 162 (M): CA 52.646 52.646 55.717 -3.071 RESID 162 (M): CB 30.488 30.488 35.079 -4.591 RESID 162 (M): H 8.412 8.412 7.566 0.846 RESID 163 (Q): N 119.335 119.335 122.274 -2.939 RESID 163 (Q): HA 3.797 3.797 4.142 -0.345 RESID 163 (Q): C 177.397 177.397 176.226 1.171 RESID 163 (Q): CA 59.176 59.176 58.922 0.254 RESID 163 (Q): CB 26.093 26.093 28.455 -2.362 RESID 163 (Q): H 8.614 8.614 8.829 -0.215 RESID 164 (V): N 116.963 116.963 119.657 -2.694 RESID 164 (V): HA 3.806 3.806 4.031 -0.225 RESID 164 (V): C 175.459 175.459 175.790 -0.331 RESID 164 (V): CA 62.852 62.852 62.973 -0.121 RESID 164 (V): CB 30.089 30.089 30.710 -0.621 RESID 164 (V): H 7.918 7.918 7.891 0.027 RESID 165 (L): N 117.136 117.136 120.391 -3.255 RESID 165 (L): HA 3.825 3.825 4.417 -0.592 RESID 165 (L): C 174.579 174.579 177.762 -3.183 RESID 165 (L): CA 55.683 55.683 56.374 -0.691 RESID 165 (L): CB 39.678 39.678 42.382 -2.704 RESID 165 (L): H 7.734 7.734 8.052 -0.318 RESID 166 (V): N 119.429 119.429 119.748 -0.319 RESID 166 (V): HA 3.724 3.724 3.641 0.083 RESID 166 (V): C 176.817 176.817 177.081 -0.264 RESID 166 (V): CA 66.848 66.848 66.255 0.593 RESID 166 (V): CB 29.370 29.370 31.720 -2.350 RESID 166 (V): H 7.330 7.330 7.471 -0.141 RESID 167 (S): N 110.701 110.701 114.215 -3.514 RESID 167 (S): C 176.737 176.737 176.231 0.506 RESID 167 (S): CA 60.215 60.215 61.500 -1.285 RESID 167 (S): CB 61.654 61.654 62.924 -1.270 RESID 167 (S): H 8.124 8.124 8.533 -0.409 RESID 168 (R): N 122.947 122.947 122.045 0.902 RESID 168 (R): HA 3.686 3.686 4.391 -0.705 RESID 168 (R): C 175.439 175.439 178.534 -3.095 RESID 168 (R): CA 57.898 57.898 57.520 0.378 RESID 168 (R): CB 28.011 28.011 29.669 -1.658 RESID 168 (R): H 6.597 6.597 7.880 -1.283 RESID 169 (I): N 118.197 118.197 120.723 -2.526 RESID 169 (I): HA 4.057 4.057 4.200 -0.143 RESID 169 (I): C 177.779 177.779 177.120 0.659 RESID 169 (I): CA 64.131 64.131 64.918 -0.788 RESID 169 (I): CB 36.961 36.961 38.025 -1.064 RESID 169 (I): H 7.931 7.931 8.315 -0.384 RESID 170 (A): N 119.181 119.181 120.523 -1.342 RESID 170 (A): HA 4.076 4.076 3.912 0.164 RESID 170 (A): C 179.195 179.195 178.804 0.391 RESID 170 (A): CA 53.902 53.902 54.399 -0.497 RESID 170 (A): CB 16.824 16.824 18.243 -1.419 RESID 170 (A): H 7.644 7.644 7.600 0.044 RESID 171 (A): N 120.392 120.392 123.921 -3.529 RESID 171 (A): HA 3.968 3.968 4.194 -0.226 RESID 171 (A): C 180.833 180.833 179.543 1.290 RESID 171 (A): CA 54.142 54.142 54.814 -0.672 RESID 171 (A): CB 16.504 16.504 18.549 -2.045 RESID 171 (A): H 7.251 7.251 7.737 -0.486 RESID 172 (W): N 121.353 121.353 117.361 3.992 RESID 172 (W): HA 4.466 4.466 4.400 0.066 RESID 172 (W): C 178.136 178.136 177.974 0.162 RESID 172 (W): CA 57.019 57.019 59.223 -2.204 RESID 172 (W): CB 27.292 27.292 28.696 -1.404 RESID 172 (W): H 8.942 8.942 7.968 0.974 RESID 173 (M): N 117.231 117.231 121.132 -3.901 RESID 173 (M): HA 4.130 4.130 3.180 0.950 RESID 173 (M): C 176.158 176.158 178.193 -2.035 RESID 173 (M): CA 60.238 60.238 58.797 1.440 RESID 173 (M): CB 28.833 28.833 32.083 -3.250 RESID 173 (M): H 8.850 8.850 6.862 1.988 RESID 174 (A): N 120.883 120.883 120.168 0.715 RESID 174 (A): HA 4.057 4.057 3.929 0.128 RESID 174 (A): C 178.875 178.875 179.549 -0.674 RESID 174 (A): CA 54.861 54.861 55.171 -0.310 RESID 174 (A): CB 16.687 16.687 17.985 -1.298 RESID 174 (A): H 8.179 8.179 8.234 -0.055 RESID 175 (T): N 116.606 116.606 117.283 -0.677 RESID 175 (T): HA 4.057 4.057 3.892 0.165 RESID 175 (T): C 174.782 174.782 176.579 -1.797 RESID 175 (T): CA 66.209 66.209 67.807 -1.598 RESID 175 (T): CB 68.046 68.046 69.062 -1.016 RESID 175 (T): H 8.533 8.533 7.856 0.677 RESID 176 (Y): N 123.299 123.299 120.711 2.588 RESID 176 (Y): HA 4.130 4.130 4.253 -0.123 RESID 176 (Y): C 179.255 179.255 177.903 1.352 RESID 176 (Y): CA 62.373 62.373 61.958 0.415 RESID 176 (Y): CB 37.863 37.863 38.498 -0.635 RESID 176 (Y): H 8.839 8.839 8.468 0.371 RESID 177 (L): N 119.582 119.582 120.416 -0.834 RESID 177 (L): HA 3.723 3.723 3.757 -0.034 RESID 177 (L): C 177.979 177.979 177.256 0.723 RESID 177 (L): CA 58.457 58.457 58.502 -0.045 RESID 177 (L): CB 41.276 41.276 42.039 -0.763 RESID 177 (L): H 8.762 8.762 8.345 0.417 RESID 178 (N): N 117.329 117.329 114.372 2.957 RESID 178 (N): HA 4.224 4.224 4.493 -0.269 RESID 178 (N): C 176.021 176.021 176.616 -0.595 RESID 178 (N): CA 55.843 55.843 55.050 0.793 RESID 178 (N): CB 38.103 38.103 38.511 -0.408 RESID 178 (N): H 8.343 8.343 7.865 0.478 RESID 179 (D): N 115.272 115.272 120.202 -4.930 RESID 179 (D): HA 4.689 4.689 4.348 0.341 RESID 179 (D): C 177.557 177.557 177.062 0.495 RESID 179 (D): CA 55.900 55.900 57.599 -1.699 RESID 179 (D): CB 39.279 39.279 41.183 -1.904 RESID 179 (D): H 8.440 8.440 7.777 0.663 RESID 180 (H): N 111.652 111.652 114.932 -3.280 RESID 180 (H): HA 4.319 4.319 4.740 -0.421 RESID 180 (H): C 175.479 175.479 176.252 -0.773 RESID 180 (H): CA 55.421 55.421 56.560 -1.139 RESID 180 (H): CB 29.609 29.609 31.440 -1.831 RESID 180 (H): H 8.095 8.095 7.541 0.554 RESID 181 (L): N 116.951 116.951 121.785 -4.834 RESID 181 (L): HA 4.346 4.346 4.122 0.224 RESID 181 (L): C 176.160 176.160 177.930 -1.770 RESID 181 (L): CA 55.021 55.021 56.674 -1.653 RESID 181 (L): CB 41.756 41.756 41.539 0.217 RESID 181 (L): H 7.203 7.203 7.723 -0.520 RESID 182 (E): N 121.444 121.444 121.230 0.214 RESID 182 (E): HA 4.020 4.020 4.079 -0.059 RESID 182 (E): CA 61.014 61.014 60.770 0.244 RESID 182 (E): CB 25.956 25.956 27.326 -1.370 RESID 182 (E): H 8.584 8.584 8.098 0.486 RESID 184 (W): N 117.788 117.788 121.086 -3.298 RESID 184 (W): C 179.217 179.217 177.465 1.752 RESID 184 (W): CA 65.672 65.672 60.385 5.287 RESID 184 (W): CB 29.073 29.073 29.372 -0.299 RESID 184 (W): H 7.065 7.065 7.395 -0.330 RESID 185 (I): N 121.986 121.986 113.268 8.718 RESID 185 (I): HA 3.909 3.909 4.043 -0.134 RESID 185 (I): C 178.655 178.655 178.865 -0.210 RESID 185 (I): CA 65.272 65.272 63.661 1.611 RESID 185 (I): CB 35.945 35.945 37.863 -1.918 RESID 185 (I): H 8.397 8.397 7.666 0.731 RESID 186 (Q): N 116.438 116.438 121.141 -4.703 RESID 186 (Q): HA 3.834 3.834 3.686 0.148 RESID 186 (Q): C 179.035 179.035 177.813 1.222 RESID 186 (Q): CA 57.818 57.818 58.534 -0.716 RESID 186 (Q): CB 26.813 26.813 28.337 -1.524 RESID 186 (Q): H 8.363 8.363 8.053 0.310 RESID 187 (E): N 118.723 118.723 117.611 1.112 RESID 187 (E): HA 3.914 3.914 4.188 -0.274 RESID 187 (E): C 176.458 176.458 175.985 0.473 RESID 187 (E): CA 57.019 57.019 56.767 0.252 RESID 187 (E): CB 28.411 28.411 30.202 -1.791 RESID 187 (E): H 7.507 7.507 8.000 -0.493 RESID 188 (N): N 116.679 116.679 117.198 -0.519 RESID 188 (N): HA 4.292 4.292 4.822 -0.530 RESID 188 (N): C 173.620 173.620 174.351 -0.731 RESID 188 (N): CA 52.863 52.863 53.544 -0.681 RESID 188 (N): CB 36.721 36.721 38.973 -2.252 RESID 188 (N): H 7.090 7.090 7.442 -0.352 RESID 189 (G): N 104.897 104.897 112.166 -7.269 RESID 189 (G): C 175.658 175.658 173.580 2.078 RESID 189 (G): CA 44.792 44.792 45.375 -0.583 RESID 189 (G): H 7.339 7.339 8.310 -0.971 RESID 190 (G): N 108.267 108.267 106.319 1.948 RESID 190 (G): C 173.021 173.021 174.841 -1.820 RESID 190 (G): CA 43.354 43.354 42.990 0.364 RESID 190 (G): H 8.454 8.454 7.299 1.155 RESID 191 (W): N 118.009 118.009 119.889 -1.880 RESID 191 (W): HA 4.319 4.319 4.326 -0.007 RESID 191 (W): C 178.136 178.136 178.486 -0.350 RESID 191 (W): CA 59.416 59.416 60.346 -0.930 RESID 191 (W): CB 28.650 28.650 28.707 -0.057 RESID 191 (W): H 8.684 8.684 7.822 0.863 RESID 192 (D): N 117.348 117.348 118.345 -0.997 RESID 192 (D): HA 4.243 4.243 4.390 -0.147 RESID 192 (D): C 179.058 179.058 178.435 0.623 RESID 192 (D): CA 56.859 56.859 58.091 -1.232 RESID 192 (D): CB 39.279 39.279 40.287 -1.008 RESID 192 (D): H 8.843 8.843 8.627 0.216 RESID 193 (T): N 116.159 116.159 116.457 -0.298 RESID 193 (T): HA 4.373 4.373 4.317 0.056 RESID 193 (T): C 174.979 174.979 176.670 -1.691 RESID 193 (T): CA 65.649 65.649 66.022 -0.373 RESID 193 (T): CB 67.327 67.327 69.123 -1.796 RESID 193 (T): H 7.442 7.442 8.047 -0.605 RESID 194 (F): N 121.832 121.832 121.488 0.344 RESID 194 (F): HA 4.280 4.280 4.358 -0.078 RESID 194 (F): C 176.418 176.418 177.526 -1.108 RESID 194 (F): CA 61.014 61.014 59.955 1.059 RESID 194 (F): CB 36.881 36.881 38.760 -1.879 RESID 194 (F): H 6.528 6.528 8.419 -1.891 RESID 195 (V): N 117.028 117.028 118.523 -1.495 RESID 195 (V): HA 3.724 3.724 3.793 -0.069 RESID 195 (V): C 178.078 178.078 177.454 0.624 RESID 195 (V): CA 65.752 65.752 65.156 0.596 RESID 195 (V): CB 30.488 30.488 32.254 -1.766 RESID 195 (V): H 7.765 7.765 8.605 -0.840 RESID 196 (E): N 120.188 120.188 119.571 0.617 RESID 196 (E): HA 3.968 3.968 4.193 -0.225 RESID 196 (E): C 177.976 177.976 177.280 0.696 RESID 196 (E): CA 58.320 58.320 57.934 0.386 RESID 196 (E): CB 28.673 28.673 30.044 -1.371 RESID 196 (E): H 7.489 7.489 7.856 -0.367 RESID 197 (L): N 117.167 117.167 116.891 0.276 RESID 197 (L): HA 3.833 3.833 3.990 -0.157 RESID 197 (L): C 178.376 178.376 175.802 2.574 RESID 197 (L): CA 55.900 55.900 55.644 0.256 RESID 197 (L): CB 42.395 42.395 40.304 2.091 RESID 197 (L): H 7.585 7.585 7.737 -0.152 RESID 198 (Y): N 115.527 115.527 118.021 -2.494 RESID 198 (Y): HA 4.184 4.184 4.302 -0.118 RESID 198 (Y): C 176.577 176.577 175.780 0.797 RESID 198 (Y): CA 58.377 58.377 59.322 -0.945 RESID 198 (Y): CB 37.521 37.521 39.042 -1.521 RESID 198 (Y): H 8.076 8.076 8.007 0.069 RESID 199 (G): N 108.390 108.390 105.928 2.462 RESID 199 (G): C 173.640 173.640 173.035 0.605 RESID 199 (G): CA 44.553 44.553 44.118 0.435 RESID 199 (G): H 8.051 8.051 7.366 0.685 RESID 200 (N): N 118.395 118.395 117.906 0.489 RESID 200 (N): HA 4.484 4.484 4.329 0.155 RESID 200 (N): C 175.081 175.081 174.451 0.630 RESID 200 (N): CA 52.784 52.784 51.301 1.483 RESID 200 (N): CB 37.441 37.441 38.173 -0.732 RESID 200 (N): H 8.334 8.334 7.960 0.374 RESID 201 (N): N 118.832 118.832 114.227 4.605 RESID 201 (N): HA 4.540 4.540 4.240 0.300 RESID 201 (N): C 175.239 175.239 175.408 -0.169 RESID 201 (N): CA 55.660 55.660 53.510 2.150 RESID 201 (N): CB 37.441 37.441 37.111 0.330 RESID 201 (N): H 8.368 8.368 7.703 0.665 RESID 202 (A): N 123.342 123.342 121.167 2.175 RESID 202 (A): HA 4.243 4.243 3.976 0.267 RESID 202 (A): C 178.056 178.056 177.722 0.334 RESID 202 (A): CA 52.384 52.384 54.320 -1.936 RESID 202 (A): CB 17.543 17.543 18.908 -1.365 RESID 202 (A): H 8.096 8.096 8.406 -0.310 RESID 203 (A): N 121.662 121.662 117.935 3.727 RESID 203 (A): HA 4.076 4.076 4.403 -0.327 RESID 203 (A): C 178.056 178.056 176.207 1.849 RESID 203 (A): CA 52.224 52.224 51.553 0.671 RESID 203 (A): CB 17.303 17.303 18.507 -1.204 RESID 203 (A): H 8.056 8.056 7.653 0.403 RESID 204 (A): N 122.194 122.194 121.838 0.356 RESID 204 (A): HA 3.968 3.968 3.876 0.092 RESID 204 (A): C 178.516 178.516 176.873 1.643 RESID 204 (A): CA 52.384 52.384 52.954 -0.570 RESID 204 (A): CB 17.303 17.303 17.535 -0.232 RESID 204 (A): H 7.958 7.958 8.144 -0.186 RESID 205 (E): N 118.602 118.602 116.482 2.120 RESID 205 (E): HA 3.995 3.995 3.964 0.031 RESID 205 (E): C 177.137 177.137 175.806 1.331 RESID 205 (E): CA 56.699 56.699 57.113 -0.414 RESID 205 (E): CB 28.411 28.411 28.568 -0.157 RESID 205 (E): H 8.206 8.206 8.646 -0.440 RESID 206 (S): N 115.357 115.357 111.965 3.392 RESID 206 (S): HA 4.184 4.184 4.130 0.054 RESID 206 (S): C 174.719 174.719 173.938 0.781 RESID 206 (S): CA 58.377 58.377 59.601 -1.224 RESID 206 (S): CB 62.373 62.373 62.706 -0.334 RESID 206 (S): H 8.052 8.052 8.294 -0.242 RESID 207 (R): N 121.838 121.838 120.151 1.687 RESID 207 (R): HA 4.157 4.157 4.699 -0.542 RESID 207 (R): C 175.978 175.978 174.282 1.696 RESID 207 (R): CA 55.740 55.740 55.267 0.473 RESID 207 (R): CB 28.571 28.571 32.595 -4.024 RESID 207 (R): H 8.007 8.007 7.578 0.429 RESID 208 (K): N 121.204 121.204 120.982 0.222 RESID 208 (K): HA 4.211 4.211 4.589 -0.378 RESID 208 (K): C 177.157 177.157 175.050 2.107 RESID 208 (K): CA 56.220 56.220 56.653 -0.433 RESID 208 (K): CB 31.128 31.128 33.522 -2.394 RESID 208 (K): H 8.178 8.178 8.774 -0.596 RESID 209 (G): N 109.526 109.526 106.938 2.588 RESID 209 (G): C 173.900 173.900 174.019 -0.119 RESID 209 (G): CA 44.553 44.553 45.506 -0.953 RESID 209 (G): H 8.347 8.347 8.134 0.213 RESID 210 (Q): N 119.207 119.207 119.187 0.020 RESID 210 (Q): HA 4.157 4.157 4.677 -0.520 RESID 210 (Q): C 176.877 176.877 174.878 1.999 RESID 210 (Q): CA 55.101 55.101 55.771 -0.670 RESID 210 (Q): CB 28.011 28.011 29.299 -1.288 RESID 210 (Q): H 8.060 8.060 8.313 -0.253 RESID 211 (E): N 121.114 121.114 118.092 3.022 RESID 211 (E): HA 4.187 4.187 4.695 -0.508 RESID 211 (E): C 175.741 175.741 174.991 0.750 RESID 211 (E): CA 56.300 56.300 56.417 -0.117 RESID 211 (E): CB 28.913 28.913 29.035 -0.122 RESID 211 (E): H 8.519 8.519 8.331 0.188 N HA C CA CB H RESID 4 (M): -4.394 -0.217 1.229 -0.169 -3.757 0.383 RESID 5 (S): 4.731 -0.073 0.659 -1.234 0.005 0.268 RESID 6 (Q): 6.332 -0.081 0.805 -0.042 -0.953 0.325 RESID 7 (S): -0.896 0.032 -0.840 -3.946 -0.848 -0.250 RESID 8 (N): 0.399 0.133 -0.088 -2.015 -1.401 -0.776 RESID 9 (R): 1.324 -0.245 -1.154 -0.700 1.542 -0.640 RESID 10 (E): -4.574 -0.304 0.794 -0.890 -0.888 -0.079 RESID 11 (L): 0.894 -0.092 -0.717 -1.439 -1.302 -0.820 RESID 12 (V): -0.850 -0.369 -0.886 1.158 -0.973 0.003 RESID 13 (V): -3.641 0.204 1.020 -1.027 -3.144 0.485 RESID 14 (D): -0.917 -0.690 -1.774 0.666 0.936 -0.634 RESID 15 (F): 0.669 -0.113 -0.229 1.481 0.460 -0.555 RESID 16 (L): -4.756 -0.222 -2.747 -2.013 -1.236 0.849 RESID 17 (S): 0.430 0.254 0.503 0.496 -1.241 0.681 RESID 18 (Y): 0.277 -0.020 1.020 -2.316 -2.274 -0.560 RESID 19 (K): 0.261 -0.135 1.001 -2.203 -2.980 0.049 RESID 20 (L): -1.540 -0.131 0.840 -0.020 -1.980 0.471 RESID 21 (S): 2.900 -0.019 1.547 -0.750 -1.115 0.005 RESID 22 (Q): 4.004 -0.451 -0.078 -0.146 -1.767 -0.497 RESID 23 (K): -2.368 -0.199 -1.525 -3.701 -2.672 -0.587 RESID 24 (G): -0.034 ----- -0.524 -1.109 ----- -0.505 RESID 25 (Y): -0.653 0.358 0.578 -1.200 2.516 -0.128 RESID 26 (S): 2.784 -0.390 -1.812 -3.060 -0.833 -0.111 RESID 27 (W): 3.923 -0.178 -0.272 -1.488 0.591 0.372 RESID 28 (S): 0.659 0.690 1.865 0.910 0.242 1.232 RESID 29 (Q): -1.098 0.041 1.874 -2.168 -1.916 -0.044 RESID 30 (F): -1.953 -0.094 -0.425 -0.464 -1.452 -1.187 RESID 31 (S): -1.881 -0.016 -1.587 -2.643 -0.757 0.077 RESID 32 (D): 6.589 -0.103 0.678 -0.996 -2.343 -0.244 RESID 33 (V): 1.647 0.204 0.849 -2.684 1.281 -0.389 RESID 34 (E): 6.062 -0.415 0.056 -1.182 -0.909 0.258 RESID 35 (E): 0.641 -0.074 -0.702 -0.912 -1.204 -0.337 RESID 36 (N): 1.087 0.000 -0.070 -0.870 -0.358 -0.115 RESID 37 (R): -0.922 0.116 -0.309 -2.042 -1.750 -0.594 RESID 38 (T): 2.502 -0.126 -0.003 -0.532 -0.271 -0.146 RESID 39 (E): 2.040 -0.223 0.248 -1.634 -1.362 0.255 RESID 40 (A): 1.202 -0.495 ----- -0.388 -2.835 -0.102 RESID 42 (E): 1.416 -0.523 -0.081 1.759 -2.660 -0.035 RESID 43 (G): 2.113 ----- -0.320 -1.718 ----- -0.130 RESID 44 (T): 1.819 -0.215 1.122 -0.648 -0.876 -0.143 RESID 45 (E): 1.315 0.035 1.385 -1.093 -0.744 -0.022 RESID 46 (S): -1.823 -0.388 0.501 -1.074 -1.459 -0.226 RESID 47 (E): 1.853 ----- 0.915 -0.847 -2.917 0.165 RESID 48 (M): 5.106 -0.165 0.986 -0.621 -1.547 0.223 RESID 49 (E): 6.768 0.053 -0.459 -1.021 0.480 -0.194 RESID 50 (T): 5.157 0.117 ----- -3.158 0.167 0.376 RESID 52 (S): -0.827 0.231 -0.657 -1.673 0.491 -0.339 RESID 53 (A): 2.736 0.053 -0.547 -2.948 -1.574 0.373 RESID 54 (I): 2.929 -0.087 0.186 1.041 -1.122 0.013 RESID 55 (N): 4.169 0.273 -0.539 -1.743 -0.213 0.047 RESID 56 (G): 3.142 ----- -1.462 -0.219 ----- -0.337 RESID 57 (N): -0.112 -0.308 ----- -2.229 -2.279 -0.058 RESID 59 (S): 3.451 -0.379 1.180 -0.191 -1.535 -0.260 RESID 60 (W): -2.113 -0.713 2.296 -0.639 -0.765 -0.549 RESID 61 (H): 7.252 -0.349 1.470 0.797 0.045 -0.549 RESID 62 (L): 2.502 0.239 1.182 -0.920 0.069 0.106 RESID 63 (A): 3.554 -0.103 3.673 -1.737 -1.699 0.666 RESID 64 (D): -1.039 -0.746 0.477 -0.917 -0.054 -0.561 RESID 65 (S): 0.104 -0.378 ----- -0.533 -2.290 -0.005 RESID 67 (A): 1.681 -0.066 0.577 -1.160 -1.592 0.139 RESID 68 (V): 0.056 -0.037 ----- -1.169 0.337 -0.276 RESID 69 (N): -1.074 -0.523 -1.334 -1.409 -1.197 -0.305 RESID 70 (G): 0.582 ----- 4.112 -0.139 ----- -0.029 RESID 71 (A): 1.398 -0.504 0.053 -0.026 -2.502 -0.018 RESID 72 (T): -0.576 -0.324 0.899 0.087 -1.473 -0.028 RESID 73 (G): 0.839 ----- 3.726 -1.387 ----- -0.218 RESID 74 (H): -1.910 -0.443 3.751 2.112 -1.145 -0.608 RESID 75 (S): -2.437 -0.179 -0.320 2.040 -1.553 -0.279 RESID 76 (S): -0.622 0.156 1.255 0.725 -1.413 0.120 RESID 77 (S): 0.607 0.195 1.695 0.067 -0.800 0.157 RESID 78 (L): -2.015 -0.292 1.832 -0.237 -2.684 0.371 RESID 79 (D): -5.670 -0.878 0.314 -0.019 -1.784 -0.200 RESID 80 (A): 1.811 -0.569 -1.775 0.169 -3.540 -0.521 RESID 81 (R): -0.428 -0.599 0.064 4.267 -0.115 -0.662 RESID 82 (E): 0.235 -0.421 1.041 -0.481 -1.534 -0.215 RESID 83 (V): 2.341 -0.113 0.461 -0.084 -3.898 0.779 RESID 84 (I): 0.684 -0.161 ----- -1.359 0.004 -0.235 RESID 86 (M): 7.325 -0.032 -2.611 -2.677 -3.258 0.218 RESID 87 (A): 7.380 -0.255 ----- -2.275 -1.684 0.771 RESID 88 (A): 0.639 -0.242 3.273 1.554 -2.704 0.658 RESID 89 (V): -3.612 0.016 -0.439 -3.392 -0.813 -0.660 RESID 90 (K): 4.396 -0.167 -1.486 -1.762 -2.223 0.363 RESID 91 (Q): -1.233 -0.252 -3.221 0.753 -3.320 0.210 RESID 92 (A): -4.884 -0.164 0.171 -1.235 -1.770 -0.827 RESID 93 (L): 0.505 0.145 0.653 0.879 -1.148 1.032 RESID 94 (R): -1.239 0.093 0.228 -0.252 -1.873 -0.113 RESID 95 (E): -2.410 -0.204 1.017 -0.758 -1.375 -0.368 RESID 96 (A): 0.971 -0.247 1.892 -0.297 -0.974 0.917 RESID 97 (G): 2.322 ----- -0.646 -0.583 ----- 0.615 RESID 98 (D): -0.361 -0.305 0.581 0.127 -2.573 -0.277 RESID 99 (E): 1.120 0.039 -1.412 -4.318 -1.513 0.306 RESID 100 (F): 1.488 -0.421 1.517 -3.154 -6.984 0.731 RESID 101 (E): -3.513 -0.330 -1.347 -1.452 -1.570 -0.675 RESID 102 (L): -2.616 -0.119 ----- -1.012 -2.326 -0.608 RESID 103 (R): -4.231 0.293 0.151 -0.425 1.453 -0.701 RESID 104 (Y): 3.538 ----- -0.459 -2.950 -4.484 0.244 RESID 105 (R): 0.437 -0.077 -0.795 -1.483 -1.056 -0.930 RESID 106 (R): 1.599 -0.504 1.305 -2.855 -5.411 0.187 RESID 107 (A): -3.283 -0.230 -0.526 1.968 -0.608 0.002 RESID 108 (F): -0.073 -0.310 -0.253 -2.138 -0.153 0.000 RESID 109 (S): -2.402 -0.166 1.930 -2.262 ----- 0.396 RESID 110 (D): -0.810 -0.112 0.461 0.482 -2.599 -0.126 RESID 111 (L): -0.541 -0.038 -0.198 -0.441 -0.982 -0.116 RESID 112 (T): -4.661 0.188 1.114 -1.372 -1.034 0.890 RESID 113 (S): 0.944 -0.117 -0.735 -0.169 -0.676 -0.137 RESID 114 (Q): -0.938 -0.337 -0.573 -1.075 -1.927 0.323 RESID 115 (L): -1.425 -0.276 -0.244 0.941 1.169 -0.710 RESID 116 (H): -0.398 -0.101 -0.916 -1.236 -1.747 0.077 RESID 117 (I): 4.732 0.519 0.909 -0.957 -0.360 1.046 RESID 118 (T): -7.993 -0.633 ----- -1.185 -6.999 0.282 RESID 120 (G): -0.802 ----- 5.051 -1.847 ----- -0.192 RESID 121 (T): -0.529 -0.258 3.365 -3.946 -6.533 0.142 RESID 122 (A): -4.155 -0.492 0.555 1.819 1.081 -0.157 RESID 123 (Y): -1.916 0.673 -1.049 -2.478 -2.178 0.506 RESID 124 (Q): -1.611 -0.101 -0.002 -0.205 -1.562 -0.311 RESID 125 (S): -1.894 -0.281 3.344 -0.018 -1.731 -0.528 RESID 126 (F): -7.683 0.513 -2.676 0.090 -1.052 -1.175 RESID 127 (E): 1.132 -0.155 -1.917 -0.599 -0.506 -0.035 RESID 128 (Q): -4.621 -0.278 -0.143 -1.085 -1.789 -0.135 RESID 129 (V): 0.533 -0.195 -0.165 -0.241 -0.281 -0.659 RESID 130 (V): -0.811 -0.054 -0.363 -6.842 -1.216 0.436 RESID 131 (N): -1.176 -0.223 1.480 -2.224 -2.608 0.047 RESID 132 (E): -0.828 -0.323 -0.602 -1.097 -2.516 -1.006 RESID 133 (L): 1.821 -0.241 0.847 -0.055 -2.527 -0.429 RESID 134 (F): -2.654 -0.691 0.566 0.837 -2.278 -0.893 RESID 135 (R): 3.004 -0.271 0.752 0.254 -2.207 -0.319 RESID 136 (D): 2.034 0.035 -0.272 -0.263 -2.726 0.428 RESID 137 (G): 1.425 ----- 0.294 -1.047 ----- -0.023 RESID 138 (V): -1.735 -0.094 -0.532 0.296 -3.085 -0.171 RESID 139 (N): -9.824 -1.132 -1.184 -1.096 -1.319 -2.049 RESID 140 (W): -2.146 -0.090 -0.554 0.578 0.886 -0.219 RESID 141 (G): -0.790 ----- 1.040 0.060 ----- -0.254 RESID 142 (R): -0.358 -0.204 -0.887 -1.039 -0.553 0.562 RESID 143 (I): -0.255 0.003 -0.728 0.871 -1.908 -0.820 RESID 144 (V): 2.191 0.039 -0.720 1.578 -0.532 0.319 RESID 145 (A): -1.125 -0.287 -0.943 -0.249 -1.262 0.008 RESID 146 (F): -0.366 0.320 0.689 -1.939 -1.361 -0.555 RESID 147 (F): 3.144 -0.352 -0.177 -2.779 0.993 -0.093 RESID 148 (S): -1.873 -0.050 1.133 1.425 -1.127 0.616 RESID 149 (F): 4.264 -0.621 -1.904 0.160 -0.769 1.616 RESID 150 (G): -0.575 ----- 0.670 1.166 ----- -0.694 RESID 151 (G): -1.122 ----- -0.457 1.608 ----- 0.418 RESID 152 (A): 1.514 -0.388 -0.843 0.112 -1.956 -0.022 RESID 153 (L): -1.271 -0.286 2.076 -2.643 -1.220 0.432 RESID 154 (C): 2.849 -0.235 ----- 2.081 -1.453 0.160 RESID 155 (V): -1.227 -0.087 -1.309 -0.098 -0.384 0.293 RESID 156 (E): -0.780 -0.392 -0.868 -0.700 -2.165 0.355 RESID 157 (S): -2.192 ----- -1.795 0.772 -2.255 -0.907 RESID 158 (V): 2.970 -0.509 1.219 0.365 -1.413 -0.690 RESID 159 (D): 2.318 -0.499 0.833 -0.017 -1.058 0.448 RESID 160 (K): -1.725 -0.223 -0.906 -1.676 -2.460 0.165 RESID 161 (E): -3.559 -0.715 0.503 -0.213 -7.988 0.231 RESID 162 (M): 0.734 -0.696 1.130 -3.071 -4.591 0.846 RESID 163 (Q): -2.939 -0.345 1.171 0.254 -2.362 -0.215 RESID 164 (V): -2.694 -0.225 -0.331 -0.121 -0.621 0.027 RESID 165 (L): -3.255 -0.592 -3.183 -0.691 -2.704 -0.318 RESID 166 (V): -0.319 0.083 -0.264 0.593 -2.350 -0.141 RESID 167 (S): -3.514 ----- 0.506 -1.285 -1.270 -0.409 RESID 168 (R): 0.902 -0.705 -3.095 0.378 -1.658 -1.283 RESID 169 (I): -2.526 -0.143 0.659 -0.788 -1.064 -0.384 RESID 170 (A): -1.342 0.164 0.391 -0.497 -1.419 0.044 RESID 171 (A): -3.529 -0.226 1.290 -0.672 -2.045 -0.486 RESID 172 (W): 3.992 0.066 0.162 -2.204 -1.404 0.974 RESID 173 (M): -3.901 0.950 -2.035 1.440 -3.250 1.988 RESID 174 (A): 0.715 0.128 -0.674 -0.310 -1.298 -0.055 RESID 175 (T): -0.677 0.165 -1.797 -1.598 -1.016 0.677 RESID 176 (Y): 2.588 -0.123 1.352 0.415 -0.635 0.371 RESID 177 (L): -0.834 -0.034 0.723 -0.045 -0.763 0.417 RESID 178 (N): 2.957 -0.269 -0.595 0.793 -0.408 0.478 RESID 179 (D): -4.930 0.341 0.495 -1.699 -1.904 0.663 RESID 180 (H): -3.280 -0.421 -0.773 -1.139 -1.831 0.554 RESID 181 (L): -4.834 0.224 -1.770 -1.653 0.217 -0.520 RESID 182 (E): 0.214 -0.059 ----- 0.244 -1.370 0.486 RESID 184 (W): -3.298 ----- 1.752 5.287 -0.299 -0.330 RESID 185 (I): 8.718 -0.134 -0.210 1.611 -1.918 0.731 RESID 186 (Q): -4.703 0.148 1.222 -0.716 -1.524 0.310 RESID 187 (E): 1.112 -0.274 0.473 0.252 -1.791 -0.493 RESID 188 (N): -0.519 -0.530 -0.731 -0.681 -2.252 -0.352 RESID 189 (G): -7.269 ----- 2.078 -0.583 ----- -0.971 RESID 190 (G): 1.948 ----- -1.820 0.364 ----- 1.155 RESID 191 (W): -1.880 -0.007 -0.350 -0.930 -0.057 0.863 RESID 192 (D): -0.997 -0.147 0.623 -1.232 -1.008 0.216 RESID 193 (T): -0.298 0.056 -1.691 -0.373 -1.796 -0.605 RESID 194 (F): 0.344 -0.078 -1.108 1.059 -1.879 -1.891 RESID 195 (V): -1.495 -0.069 0.624 0.596 -1.766 -0.840 RESID 196 (E): 0.617 -0.225 0.696 0.386 -1.371 -0.367 RESID 197 (L): 0.276 -0.157 2.574 0.256 2.091 -0.152 RESID 198 (Y): -2.494 -0.118 0.797 -0.945 -1.521 0.069 RESID 199 (G): 2.462 ----- 0.605 0.435 ----- 0.685 RESID 200 (N): 0.489 0.155 0.630 1.483 -0.732 0.374 RESID 201 (N): 4.605 0.300 -0.169 2.150 0.330 0.665 RESID 202 (A): 2.175 0.267 0.334 -1.936 -1.365 -0.310 RESID 203 (A): 3.727 -0.327 1.849 0.671 -1.204 0.403 RESID 204 (A): 0.356 0.092 1.643 -0.570 -0.232 -0.186 RESID 205 (E): 2.120 0.031 1.331 -0.414 -0.157 -0.440 RESID 206 (S): 3.392 0.054 0.781 -1.224 -0.334 -0.242 RESID 207 (R): 1.687 -0.542 1.696 0.473 -4.024 0.429 RESID 208 (K): 0.222 -0.378 2.107 -0.433 -2.394 -0.596 RESID 209 (G): 2.588 ----- -0.119 -0.953 ----- 0.213 RESID 210 (Q): 0.020 -0.520 1.999 -0.670 -1.288 -0.253 RESID 211 (E): 3.022 -0.508 0.750 -0.117 -0.122 0.188 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 202 Average Difference: -0.062 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 211 Average Difference: 0.124 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.385 ppm Count: 190 Average Difference: -0.221 +/- 1.371 ppm DATA CS_STAT_INFO CA RMS: 1.574 ppm Count: 202 Average Difference: 0.609 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 2.125 ppm Count: 186 Average Difference: 1.397 +/- 1.605 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 202 Average Difference: 0.042 +/- 0.563 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 123.366 -6.077 RESID 2 (H): CA 56.562 56.562 59.809 -3.247 RESID 2 (H): CB 38.023 38.023 30.129 7.894 RESID 2 (H): H 7.364 7.364 8.413 -1.049 RESID 4 (M): N 119.272 119.272 120.836 -1.564 RESID 4 (M): HA 4.120 4.120 4.581 -0.461 RESID 4 (M): C 176.438 176.438 173.991 2.447 RESID 4 (M): CA 55.341 55.341 55.383 -0.042 RESID 4 (M): CB 29.313 29.313 32.697 -3.384 RESID 4 (M): H 8.114 8.114 8.291 -0.177 RESID 5 (S): N 116.171 116.171 114.750 1.421 RESID 5 (S): HA 4.169 4.169 4.141 0.028 RESID 5 (S): C 174.320 174.320 174.356 -0.036 RESID 5 (S): CA 57.898 57.898 59.168 -1.270 RESID 5 (S): CB 62.533 62.533 62.208 0.326 RESID 5 (S): H 8.224 8.224 8.421 -0.197 RESID 6 (Q): N 122.317 122.317 113.337 8.980 RESID 6 (Q): HA 4.224 4.224 3.907 0.317 RESID 6 (Q): C 176.418 176.418 175.600 0.818 RESID 6 (Q): CA 55.900 55.900 56.561 -0.661 RESID 6 (Q): CB 28.810 28.810 26.025 2.785 RESID 6 (Q): H 8.333 8.333 8.484 -0.151 RESID 7 (S): N 116.584 116.584 115.454 1.130 RESID 7 (S): HA 4.292 4.292 3.913 0.379 RESID 7 (S): C 175.441 175.441 175.496 -0.055 RESID 7 (S): CA 57.681 57.681 61.349 -3.668 RESID 7 (S): CB 61.916 61.916 62.993 -1.077 RESID 7 (S): H 8.221 8.221 8.427 -0.206 RESID 8 (N): N 119.382 119.382 119.185 0.197 RESID 8 (N): HA 4.508 4.508 4.631 -0.123 RESID 8 (N): C 177.259 177.259 177.507 -0.248 RESID 8 (N): CA 55.284 55.284 56.671 -1.387 RESID 8 (N): CB 36.664 36.664 37.761 -1.097 RESID 8 (N): H 8.388 8.388 8.639 -0.251 RESID 9 (R): N 119.216 119.216 121.969 -2.753 RESID 9 (R): HA 3.865 3.865 4.077 -0.212 RESID 9 (R): C 176.817 176.817 178.011 -1.194 RESID 9 (R): CA 58.879 58.879 59.449 -0.570 RESID 9 (R): CB 31.310 31.310 29.705 1.605 RESID 9 (R): H 7.814 7.814 8.308 -0.494 RESID 10 (E): N 117.009 117.009 119.272 -2.263 RESID 10 (E): HA 3.833 3.833 4.114 -0.281 RESID 10 (E): C 179.475 179.475 179.008 0.467 RESID 10 (E): CA 58.800 58.800 58.575 0.225 RESID 10 (E): CB 28.993 28.993 29.226 -0.233 RESID 10 (E): H 7.959 7.959 8.174 -0.215 RESID 11 (L): N 119.956 119.956 120.979 -1.023 RESID 11 (L): HA 4.132 4.132 4.184 -0.052 RESID 11 (L): C 178.096 178.096 178.303 -0.207 RESID 11 (L): CA 57.201 57.201 57.959 -0.758 RESID 11 (L): CB 39.918 39.918 42.356 -2.438 RESID 11 (L): H 7.806 7.806 8.060 -0.254 RESID 12 (V): N 117.702 117.702 117.499 0.203 RESID 12 (V): HA 3.667 3.667 4.160 -0.493 RESID 12 (V): C 176.997 176.997 177.899 -0.902 RESID 12 (V): CA 67.088 67.088 66.396 0.692 RESID 12 (V): CB 30.968 30.968 30.570 0.398 RESID 12 (V): H 7.690 7.690 7.790 -0.100 RESID 13 (V): N 116.390 116.390 115.754 0.636 RESID 13 (V): HA 3.779 3.779 3.736 0.043 RESID 13 (V): C 178.416 178.416 177.632 0.784 RESID 13 (V): CA 65.912 65.912 66.062 -0.150 RESID 13 (V): CB 28.593 28.593 30.880 -2.287 RESID 13 (V): H 8.238 8.238 7.883 0.355 RESID 14 (D): N 120.318 120.318 121.175 -0.857 RESID 14 (D): HA 3.872 3.872 4.429 -0.557 RESID 14 (D): C 177.040 177.040 177.945 -0.905 RESID 14 (D): CA 57.978 57.978 57.078 0.900 RESID 14 (D): CB 42.258 42.258 40.728 1.530 RESID 14 (D): H 7.954 7.954 7.561 0.393 RESID 15 (F): N 119.817 119.817 121.645 -1.828 RESID 15 (F): HA 4.150 4.150 4.225 -0.075 RESID 15 (F): C 177.876 177.876 177.560 0.316 RESID 15 (F): CA 62.475 62.475 60.888 1.587 RESID 15 (F): CB 38.582 38.582 39.312 -0.730 RESID 15 (F): H 8.293 8.293 8.123 0.170 RESID 16 (L): N 116.294 116.294 120.595 -4.301 RESID 16 (L): HA 3.816 3.816 3.961 -0.145 RESID 16 (L): C 175.618 175.618 178.353 -2.735 RESID 16 (L): CA 57.578 57.578 59.280 -1.702 RESID 16 (L): CB 40.340 40.340 41.991 -1.651 RESID 16 (L): H 8.736 8.736 9.155 -0.419 RESID 17 (S): N 113.580 113.580 113.488 0.092 RESID 17 (S): HA 3.771 3.771 4.215 -0.444 RESID 17 (S): C 176.980 176.980 176.777 0.203 RESID 17 (S): CA 61.654 61.654 61.076 0.578 RESID 17 (S): CB 60.854 60.854 63.097 -2.243 RESID 17 (S): H 8.352 8.352 7.718 0.634 RESID 18 (Y): N 124.508 124.508 122.466 2.042 RESID 18 (Y): HA 4.184 4.184 4.189 -0.005 RESID 18 (Y): C 177.996 177.996 178.014 -0.018 RESID 18 (Y): CA 59.279 59.279 60.869 -1.590 RESID 18 (Y): CB 36.345 36.345 38.153 -1.808 RESID 18 (Y): H 8.192 8.192 8.511 -0.319 RESID 19 (K): N 119.766 119.766 118.736 1.030 RESID 19 (K): HA 3.742 3.742 3.690 0.052 RESID 19 (K): C 179.974 179.974 179.167 0.807 RESID 19 (K): CA 56.083 56.083 58.617 -2.534 RESID 19 (K): CB 28.650 28.650 31.052 -2.402 RESID 19 (K): H 8.224 8.224 8.172 0.052 RESID 20 (L): N 118.032 118.032 120.053 -2.021 RESID 20 (L): HA 3.968 3.968 4.123 -0.155 RESID 20 (L): C 179.654 179.654 179.030 0.624 RESID 20 (L): CA 57.978 57.978 58.328 -0.350 RESID 20 (L): CB 39.438 39.438 41.229 -1.791 RESID 20 (L): H 8.538 8.538 8.262 0.276 RESID 21 (S): N 117.253 117.253 114.233 3.020 RESID 21 (S): HA 4.292 4.292 4.233 0.059 RESID 21 (S): C 178.356 178.356 176.346 2.010 RESID 21 (S): CA 60.375 60.375 60.952 -0.577 RESID 21 (S): CB 61.836 61.836 63.053 -1.217 RESID 21 (S): H 8.265 8.265 8.322 -0.057 RESID 22 (Q): N 122.555 122.555 120.220 2.335 RESID 22 (Q): HA 3.806 3.806 4.079 -0.273 RESID 22 (Q): C 176.997 176.997 177.021 -0.024 RESID 22 (Q): CA 57.578 57.578 58.235 -0.657 RESID 22 (Q): CB 27.132 27.132 29.445 -2.313 RESID 22 (Q): H 7.614 7.614 7.869 -0.255 RESID 23 (K): N 116.070 116.070 115.096 0.974 RESID 23 (K): HA 4.238 4.238 4.427 -0.189 RESID 23 (K): C 175.419 175.419 175.441 -0.022 RESID 23 (K): CA 52.943 52.943 56.543 -3.600 RESID 23 (K): CB 31.048 31.048 33.715 -2.667 RESID 23 (K): H 7.149 7.149 8.075 -0.926 RESID 24 (G): N 105.373 105.373 108.770 -3.397 RESID 24 (G): C 173.680 173.680 174.812 -1.132 RESID 24 (G): CA 44.313 44.313 46.139 -1.826 RESID 24 (G): H 7.510 7.510 8.300 -0.790 RESID 25 (Y): N 119.630 119.630 118.184 1.446 RESID 25 (Y): HA 4.447 4.447 3.750 0.697 RESID 25 (Y): C 174.779 174.779 174.491 0.288 RESID 25 (Y): CA 57.761 57.761 58.939 -1.178 RESID 25 (Y): CB 39.301 39.301 36.510 2.791 RESID 25 (Y): H 7.811 7.811 8.217 -0.406 RESID 26 (S): N 115.692 115.692 109.989 5.703 RESID 26 (S): HA 4.184 4.184 3.924 0.260 RESID 26 (S): C 173.860 173.860 175.590 -1.730 RESID 26 (S): CA 56.083 56.083 59.518 -3.435 RESID 26 (S): CB 63.275 63.275 61.387 1.888 RESID 26 (S): H 8.465 8.465 8.137 0.328 RESID 27 (W): N 126.635 126.635 121.840 4.795 RESID 27 (W): HA 4.211 4.211 4.298 -0.087 RESID 27 (W): C 176.278 176.278 178.335 -2.057 RESID 27 (W): CA 58.400 58.400 60.301 -1.901 RESID 27 (W): CB 29.210 29.210 29.568 -0.358 RESID 27 (W): H 8.784 8.784 7.939 0.845 RESID 28 (S): N 113.615 113.615 111.307 2.308 RESID 28 (S): HA 4.238 4.238 4.429 -0.191 RESID 28 (S): C 177.719 177.719 176.059 1.660 RESID 28 (S): CA 58.640 58.640 59.362 -0.723 RESID 28 (S): CB 61.996 61.996 63.419 -1.423 RESID 28 (S): H 8.060 8.060 8.257 -0.197 RESID 29 (Q): N 119.782 119.782 121.200 -1.418 RESID 29 (Q): HA 4.147 4.147 4.197 -0.050 RESID 29 (Q): C 179.435 179.435 176.772 2.663 RESID 29 (Q): CA 56.379 56.379 58.568 -2.189 RESID 29 (Q): CB 27.235 27.235 29.011 -1.776 RESID 29 (Q): H 7.335 7.335 8.534 -1.199 RESID 30 (F): N 114.022 114.022 117.276 -3.254 RESID 30 (F): HA 4.633 4.633 4.669 -0.036 RESID 30 (F): C 175.141 175.141 176.043 -0.902 RESID 30 (F): CA 56.163 56.163 57.089 -0.926 RESID 30 (F): CB 37.840 37.840 40.947 -3.107 RESID 30 (F): H 6.758 6.758 8.103 -1.345 RESID 31 (S): N 114.591 114.591 114.902 -0.311 RESID 31 (S): HA 4.238 4.238 4.190 0.048 RESID 31 (S): C 173.660 173.660 173.642 0.018 RESID 31 (S): CA 57.841 57.841 59.129 -1.288 RESID 31 (S): CB 63.275 63.275 62.390 0.885 RESID 31 (S): H 7.464 7.464 7.861 -0.397 RESID 32 (D): N 122.131 122.131 115.772 6.359 RESID 32 (D): HA 4.466 4.466 4.622 -0.156 RESID 32 (D): C 175.938 175.938 175.994 -0.056 RESID 32 (D): CA 53.446 53.446 56.093 -2.647 RESID 32 (D): CB 39.701 39.701 40.852 -1.151 RESID 32 (D): H 8.223 8.223 8.583 -0.360 RESID 33 (V): N 118.757 118.757 112.224 6.533 RESID 33 (V): HA 3.860 3.860 4.078 -0.218 RESID 33 (V): C 176.001 176.001 175.705 0.296 RESID 33 (V): CA 61.574 61.574 62.786 -1.212 RESID 33 (V): CB 31.310 31.310 34.004 -2.694 RESID 33 (V): H 7.819 7.819 7.791 0.028 RESID 34 (E): N 123.761 123.761 120.706 3.055 RESID 34 (E): HA 3.919 3.919 3.709 0.210 RESID 34 (E): C 176.340 176.340 175.129 1.211 RESID 34 (E): CA 55.523 55.523 57.077 -1.554 RESID 34 (E): CB 28.993 28.993 27.590 1.403 RESID 34 (E): H 8.310 8.310 7.920 0.390 RESID 35 (E): N 121.432 121.432 119.480 1.952 RESID 35 (E): HA 4.224 4.224 4.387 -0.163 RESID 35 (E): C 175.838 175.838 175.618 0.220 RESID 35 (E): CA 56.163 56.163 56.174 -0.011 RESID 35 (E): CB 28.913 28.913 30.029 -1.117 RESID 35 (E): H 8.026 8.026 8.503 -0.477 RESID 36 (N): N 119.135 119.135 117.754 1.381 RESID 36 (N): HA 4.481 4.481 4.783 -0.302 RESID 36 (N): C 174.719 174.719 174.754 -0.035 RESID 36 (N): CA 52.704 52.704 53.676 -0.972 RESID 36 (N): CB 37.680 37.680 39.914 -2.235 RESID 36 (N): H 8.364 8.364 8.217 0.147 RESID 37 (R): N 121.686 121.686 120.223 1.463 RESID 37 (R): HA 4.410 4.410 4.679 -0.269 RESID 37 (R): C 176.158 176.158 174.683 1.475 RESID 37 (R): CA 55.261 55.261 55.504 -0.243 RESID 37 (R): CB 29.290 29.290 32.071 -2.781 RESID 37 (R): H 8.192 8.192 7.884 0.308 RESID 38 (T): N 115.736 115.736 111.986 3.750 RESID 38 (T): HA 4.206 4.206 4.501 -0.295 RESID 38 (T): C 174.120 174.120 174.638 -0.518 RESID 38 (T): CA 61.254 61.254 61.748 -0.494 RESID 38 (T): CB 68.686 68.686 69.960 -1.274 RESID 38 (T): H 8.167 8.167 8.243 -0.076 RESID 39 (E): N 123.072 123.072 119.816 3.256 RESID 39 (E): HA 4.103 4.103 4.537 -0.434 RESID 39 (E): C 175.359 175.359 175.156 0.203 RESID 39 (E): CA 55.341 55.341 55.680 -0.339 RESID 39 (E): CB 29.050 29.050 31.274 -2.224 RESID 39 (E): H 8.292 8.292 7.914 0.378 RESID 40 (A): N 126.162 126.162 124.369 1.793 RESID 40 (A): HA 4.169 4.169 4.418 -0.249 RESID 40 (A): CA 49.587 49.587 51.488 -1.901 RESID 40 (A): CB 16.824 16.824 18.535 -1.711 RESID 40 (A): H 8.253 8.253 8.247 0.006 RESID 42 (E): N 121.009 121.009 123.495 -2.486 RESID 42 (E): HA 4.049 4.049 4.527 -0.478 RESID 42 (E): C 176.857 176.857 177.248 -0.391 RESID 42 (E): CA 56.322 56.322 55.136 1.186 RESID 42 (E): CB 29.233 29.233 31.768 -2.535 RESID 42 (E): H 8.447 8.447 8.499 -0.052 RESID 43 (G): N 110.039 110.039 109.659 0.380 RESID 43 (G): C 174.180 174.180 174.547 -0.367 RESID 43 (G): CA 44.496 44.496 45.890 -1.394 RESID 43 (G): H 8.406 8.406 8.792 -0.386 RESID 44 (T): N 113.014 113.014 112.656 0.358 RESID 44 (T): HA 4.130 4.130 4.282 -0.152 RESID 44 (T): C 174.599 174.599 174.227 0.372 RESID 44 (T): CA 61.174 61.174 61.749 -0.575 RESID 44 (T): CB 68.766 68.766 69.401 -0.635 RESID 44 (T): H 7.952 7.952 7.973 -0.021 RESID 45 (E): N 122.904 122.904 121.046 1.858 RESID 45 (E): HA 4.157 4.157 4.049 0.108 RESID 45 (E): C 177.119 177.119 175.572 1.547 RESID 45 (E): CA 56.140 56.140 56.825 -0.686 RESID 45 (E): CB 28.571 28.571 29.470 -0.899 RESID 45 (E): H 8.524 8.524 8.638 -0.114 RESID 46 (S): N 115.236 115.236 112.525 2.711 RESID 46 (S): HA 4.120 4.120 4.565 -0.445 RESID 46 (S): C 176.320 176.320 174.961 1.359 RESID 46 (S): CA 58.240 58.240 58.126 0.114 RESID 46 (S): CB 62.236 62.236 63.162 -0.926 RESID 46 (S): H 8.053 8.053 8.193 -0.140 RESID 47 (E): N 122.899 122.899 120.725 2.174 RESID 47 (E): C 177.319 177.319 176.146 1.173 RESID 47 (E): CA 56.882 56.882 56.898 -0.016 RESID 47 (E): CB 27.155 27.155 29.686 -2.531 RESID 47 (E): H 8.455 8.455 8.566 -0.111 RESID 48 (M): N 119.852 119.852 117.765 2.087 RESID 48 (M): HA 4.076 4.076 4.612 -0.536 RESID 48 (M): C 176.280 176.280 174.968 1.312 RESID 48 (M): CA 55.204 55.204 55.199 0.005 RESID 48 (M): CB 28.993 28.993 33.335 -4.342 RESID 48 (M): H 8.112 8.112 7.854 0.258 RESID 49 (E): N 121.542 121.542 117.317 4.225 RESID 49 (E): HA 4.049 4.049 4.030 0.019 RESID 49 (E): C 175.978 175.978 175.006 0.972 RESID 49 (E): CA 55.843 55.843 57.123 -1.280 RESID 49 (E): CB 28.970 28.970 27.388 1.582 RESID 49 (E): H 8.318 8.318 8.675 -0.357 RESID 50 (T): N 117.711 117.711 109.676 8.035 RESID 50 (T): HA 4.400 4.400 4.797 -0.397 RESID 50 (T): CA 58.959 58.959 59.119 -0.160 RESID 50 (T): CB 68.606 68.606 69.270 -0.664 RESID 50 (T): H 8.161 8.161 8.032 0.129 RESID 52 (S): N 115.578 115.578 112.487 3.091 RESID 52 (S): HA 4.206 4.206 4.541 -0.335 RESID 52 (S): C 174.200 174.200 173.817 0.383 RESID 52 (S): CA 57.818 57.818 58.361 -0.543 RESID 52 (S): CB 62.613 62.613 63.679 -1.066 RESID 52 (S): H 8.273 8.273 8.469 -0.196 RESID 53 (A): N 125.481 125.481 121.876 3.605 RESID 53 (A): HA 4.130 4.130 4.433 -0.303 RESID 53 (A): C 177.676 177.676 175.962 1.714 RESID 53 (A): CA 51.665 51.665 53.016 -1.351 RESID 53 (A): CB 17.783 17.783 19.334 -1.551 RESID 53 (A): H 8.198 8.198 8.120 0.078 RESID 54 (I): N 118.559 118.559 116.084 2.475 RESID 54 (I): HA 4.002 4.002 4.264 -0.262 RESID 54 (I): C 175.861 175.861 174.239 1.622 RESID 54 (I): CA 61.494 61.494 61.968 -0.474 RESID 54 (I): CB 37.304 37.304 39.096 -1.792 RESID 54 (I): H 7.931 7.931 7.999 -0.068 RESID 55 (N): N 121.305 121.305 117.379 3.926 RESID 55 (N): HA 4.603 4.603 4.892 -0.289 RESID 55 (N): C 175.159 175.159 174.841 0.318 RESID 55 (N): CA 52.646 52.646 53.267 -0.621 RESID 55 (N): CB 37.783 37.783 40.353 -2.570 RESID 55 (N): H 8.354 8.354 7.985 0.369 RESID 56 (G): N 108.575 108.575 107.893 0.682 RESID 56 (G): C 173.083 173.083 173.621 -0.538 RESID 56 (G): CA 44.393 44.393 45.032 -0.639 RESID 56 (G): H 8.135 8.135 8.204 -0.069 RESID 57 (N): N 118.964 118.964 116.461 2.503 RESID 57 (N): HA 4.577 4.577 4.638 -0.061 RESID 57 (N): CA 50.249 50.249 53.383 -3.134 RESID 57 (N): CB 36.824 36.824 38.271 -1.447 RESID 57 (N): H 8.023 8.023 8.003 0.020 RESID 59 (S): N 114.705 114.705 117.226 -2.521 RESID 59 (S): HA 4.130 4.130 4.706 -0.576 RESID 59 (S): C 174.182 174.182 173.675 0.507 RESID 59 (S): CA 58.217 58.217 58.421 -0.204 RESID 59 (S): CB 62.133 62.133 63.847 -1.714 RESID 59 (S): H 8.199 8.199 8.183 0.016 RESID 60 (W): N 121.696 121.696 123.883 -2.187 RESID 60 (W): HA 4.174 4.174 4.970 -0.796 RESID 60 (W): C 177.557 177.557 176.996 0.561 RESID 60 (W): CA 56.482 56.482 57.392 -0.910 RESID 60 (W): CB 28.274 28.274 30.085 -1.811 RESID 60 (W): H 7.732 7.732 8.508 -0.776 RESID 61 (H): N 126.461 126.461 120.863 5.598 RESID 61 (H): HA 4.094 4.094 4.683 -0.589 RESID 61 (H): C 177.557 177.557 175.888 1.669 RESID 61 (H): CA 56.379 56.379 56.880 -0.500 RESID 61 (H): CB 30.032 30.032 30.419 -0.387 RESID 61 (H): H 7.869 7.869 8.127 -0.258 RESID 62 (L): N 122.899 122.899 117.803 5.096 RESID 62 (L): HA 4.262 4.262 4.003 0.259 RESID 62 (L): C 176.717 176.717 176.732 -0.015 RESID 62 (L): CA 53.982 53.982 55.438 -1.456 RESID 62 (L): CB 40.477 40.477 40.635 -0.158 RESID 62 (L): H 7.804 7.804 8.239 -0.435 RESID 63 (A): N 123.773 123.773 121.281 2.492 RESID 63 (A): HA 4.049 4.049 4.289 -0.240 RESID 63 (A): C 179.954 179.954 177.705 2.249 RESID 63 (A): CA 51.448 51.448 52.512 -1.064 RESID 63 (A): CB 17.383 17.383 19.404 -2.021 RESID 63 (A): H 8.087 8.087 8.281 -0.194 RESID 64 (D): N 118.510 118.510 118.896 -0.386 RESID 64 (D): HA 4.080 4.080 4.369 -0.289 RESID 64 (D): C 175.601 175.601 175.242 0.359 RESID 64 (D): CA 53.366 53.366 54.841 -1.475 RESID 64 (D): CB 39.941 39.941 39.282 0.659 RESID 64 (D): H 8.091 8.091 8.701 -0.610 RESID 65 (S): N 116.189 116.189 114.990 1.199 RESID 65 (S): HA 4.576 4.576 4.447 0.129 RESID 65 (S): CA 55.443 55.443 57.742 -2.299 RESID 65 (S): CB 62.396 62.396 63.375 -0.979 RESID 65 (S): H 7.978 7.978 8.135 -0.157 RESID 67 (A): N 123.399 123.399 121.098 2.301 RESID 67 (A): HA 4.200 4.200 4.319 -0.119 RESID 67 (A): C 177.579 177.579 176.933 0.646 RESID 67 (A): CA 51.528 51.528 52.488 -0.960 RESID 67 (A): CB 17.566 17.566 19.830 -2.264 RESID 67 (A): H 8.173 8.173 8.195 -0.022 RESID 68 (V): N 118.835 118.835 119.765 -0.930 RESID 68 (V): HA 3.798 3.798 3.901 -0.103 RESID 68 (V): CA 61.037 61.037 62.624 -1.587 RESID 68 (V): CB 31.310 31.310 30.715 0.595 RESID 68 (V): H 7.927 7.927 8.100 -0.173 RESID 69 (N): N 121.197 121.197 122.855 -1.658 RESID 69 (N): HA 4.026 4.026 4.621 -0.595 RESID 69 (N): C 175.399 175.399 176.092 -0.693 RESID 69 (N): CA 52.726 52.726 53.832 -1.106 RESID 69 (N): CB 37.783 37.783 38.953 -1.169 RESID 69 (N): H 8.353 8.353 8.657 -0.304 RESID 70 (G): N 109.223 109.223 107.700 1.523 RESID 70 (G): C 177.057 177.057 173.435 3.622 RESID 70 (G): CA 44.553 44.553 44.976 -0.423 RESID 70 (G): H 8.248 8.248 8.439 -0.191 RESID 71 (A): N 123.297 123.297 126.059 -2.762 RESID 71 (A): HA 4.187 4.187 4.696 -0.509 RESID 71 (A): C 175.459 175.459 177.694 -2.235 RESID 71 (A): CA 51.767 51.767 52.087 -0.321 RESID 71 (A): CB 17.543 17.543 19.907 -2.364 RESID 71 (A): H 8.065 8.065 8.363 -0.298 RESID 72 (T): N 112.143 112.143 111.779 0.364 RESID 72 (T): HA 4.228 4.228 4.493 -0.265 RESID 72 (T): C 174.999 174.999 173.997 1.002 RESID 72 (T): CA 61.094 61.094 61.806 -0.712 RESID 72 (T): CB 68.766 68.766 69.942 -1.175 RESID 72 (T): H 8.024 8.024 8.032 -0.008 RESID 73 (G): N 110.365 110.365 110.646 -0.281 RESID 73 (G): C 177.297 177.297 173.516 3.781 RESID 73 (G): CA 44.473 44.473 45.022 -0.549 RESID 73 (G): H 8.235 8.235 8.536 -0.301 RESID 74 (H): N 117.513 117.513 120.271 -2.758 RESID 74 (H): HA 3.771 3.771 4.826 -1.055 RESID 74 (H): C 177.539 177.539 173.785 3.754 RESID 74 (H): CA 58.959 58.959 56.764 2.195 RESID 74 (H): CB 27.155 27.155 31.561 -4.406 RESID 74 (H): H 7.853 7.853 8.072 -0.219 RESID 75 (S): N 116.469 116.469 118.939 -2.470 RESID 75 (S): HA 4.184 4.184 4.813 -0.629 RESID 75 (S): C 174.442 174.442 175.027 -0.585 RESID 75 (S): CA 59.998 59.998 57.833 2.165 RESID 75 (S): CB 62.156 62.156 64.833 -2.677 RESID 75 (S): H 8.171 8.171 8.321 -0.150 RESID 76 (S): N 117.508 117.508 117.364 0.144 RESID 76 (S): HA 4.400 4.400 4.570 -0.170 RESID 76 (S): C 176.360 176.360 174.705 1.655 RESID 76 (S): CA 60.398 60.398 58.503 1.895 RESID 76 (S): CB 61.676 61.676 63.927 -2.251 RESID 76 (S): H 8.267 8.267 7.890 0.377 RESID 77 (S): N 116.826 116.826 118.190 -1.364 RESID 77 (S): HA 4.428 4.428 4.656 -0.228 RESID 77 (S): C 174.420 174.420 173.519 0.901 RESID 77 (S): CA 58.160 58.160 58.871 -0.711 RESID 77 (S): CB 62.156 62.156 64.068 -1.912 RESID 77 (S): H 8.221 8.221 7.942 0.279 RESID 78 (L): N 123.344 123.344 124.279 -0.935 RESID 78 (L): HA 4.187 4.187 4.557 -0.370 RESID 78 (L): C 176.960 176.960 175.319 1.641 RESID 78 (L): CA 54.484 54.484 54.093 0.391 RESID 78 (L): CB 40.877 40.877 44.549 -3.672 RESID 78 (L): H 8.124 8.124 7.844 0.280 RESID 79 (D): N 120.233 120.233 117.538 2.695 RESID 79 (D): HA 4.187 4.187 4.332 -0.145 RESID 79 (D): C 175.698 175.698 175.084 0.614 RESID 79 (D): CA 53.685 53.685 55.375 -1.690 RESID 79 (D): CB 40.260 40.260 40.546 -0.286 RESID 79 (D): H 8.085 8.085 8.516 -0.431 RESID 80 (A): N 124.162 124.162 123.095 1.067 RESID 80 (A): HA 4.243 4.243 4.400 -0.157 RESID 80 (A): C 174.240 174.240 176.939 -2.699 RESID 80 (A): CA 51.745 51.745 52.159 -0.414 RESID 80 (A): CB 17.783 17.783 20.074 -2.291 RESID 80 (A): H 8.021 8.021 7.876 0.145 RESID 81 (R): N 118.969 118.969 119.520 -0.551 RESID 81 (R): HA 3.784 3.784 3.929 -0.145 RESID 81 (R): C 175.961 175.961 176.234 -0.273 RESID 81 (R): CA 60.398 60.398 56.943 3.455 RESID 81 (R): CB 31.390 31.390 30.433 0.957 RESID 81 (R): H 7.982 7.982 8.172 -0.190 RESID 82 (E): N 121.244 121.244 116.474 4.770 RESID 82 (E): HA 4.133 4.133 3.897 0.236 RESID 82 (E): C 175.858 175.858 176.283 -0.425 RESID 82 (E): CA 55.843 55.843 59.172 -3.329 RESID 82 (E): CB 28.993 28.993 29.563 -0.570 RESID 82 (E): H 8.269 8.269 8.676 -0.407 RESID 83 (V): N 122.640 122.640 116.824 5.816 RESID 83 (V): HA 4.076 4.076 3.714 0.362 RESID 83 (V): C 176.340 176.340 175.583 0.757 RESID 83 (V): CA 61.197 61.197 63.012 -1.815 RESID 83 (V): CB 29.392 29.392 31.958 -2.566 RESID 83 (V): H 8.659 8.659 8.195 0.464 RESID 84 (I): N 125.570 125.570 124.626 0.944 RESID 84 (I): HA 3.953 3.953 4.075 -0.122 RESID 84 (I): CA 57.738 57.738 60.971 -3.233 RESID 84 (I): CB 37.121 37.121 37.452 -0.331 RESID 84 (I): H 8.296 8.296 8.657 -0.361 RESID 86 (M): N 121.775 121.775 113.366 8.409 RESID 86 (M): HA 4.130 4.130 4.480 -0.350 RESID 86 (M): C 174.882 174.882 175.131 -0.249 RESID 86 (M): CA 55.580 55.580 55.375 0.205 RESID 86 (M): CB 28.890 28.890 30.049 -1.159 RESID 86 (M): H 8.269 8.269 8.012 0.257 RESID 87 (A): N 124.741 124.741 122.649 2.092 RESID 87 (A): HA 4.160 4.160 4.493 -0.333 RESID 87 (A): CA 49.850 49.850 53.013 -3.163 RESID 87 (A): CB 17.566 17.566 19.855 -2.289 RESID 87 (A): H 8.091 8.091 7.982 0.109 RESID 88 (A): N 121.374 121.374 121.374 0.000 RESID 88 (A): HA 4.150 4.150 4.458 -0.308 RESID 88 (A): C 180.916 180.916 178.682 2.234 RESID 88 (A): CA 52.407 52.407 54.658 -2.251 RESID 88 (A): CB 17.463 17.463 19.553 -2.090 RESID 88 (A): H 7.953 7.953 8.051 -0.098 RESID 89 (V): N 119.344 119.344 119.479 -0.135 RESID 89 (V): HA 3.999 3.999 3.705 0.294 RESID 89 (V): C 176.857 176.857 177.817 -0.960 RESID 89 (V): CA 61.836 61.836 65.809 -3.974 RESID 89 (V): CB 31.071 31.071 31.174 -0.103 RESID 89 (V): H 8.157 8.157 7.574 0.583 RESID 90 (K): N 121.264 121.264 119.937 1.327 RESID 90 (K): HA 4.147 4.147 3.647 0.500 RESID 90 (K): C 175.099 175.099 177.326 -2.227 RESID 90 (K): CA 56.083 56.083 59.455 -3.372 RESID 90 (K): CB 28.913 28.913 32.241 -3.328 RESID 90 (K): H 8.521 8.521 7.722 0.799 RESID 91 (Q): N 115.895 115.895 115.890 0.005 RESID 91 (Q): HA 4.214 4.214 4.198 0.016 RESID 91 (Q): C 173.740 173.740 177.319 -3.579 RESID 91 (Q): CA 57.921 57.921 57.858 0.063 RESID 91 (Q): CB 27.235 27.235 29.198 -1.963 RESID 91 (Q): H 7.979 7.979 7.358 0.621 RESID 92 (A): N 119.501 119.501 123.261 -3.760 RESID 92 (A): HA 3.999 3.999 3.789 0.210 RESID 92 (A): C 179.537 179.537 178.970 0.567 RESID 92 (A): CA 54.245 54.245 54.578 -0.333 RESID 92 (A): CB 16.767 16.767 17.710 -0.943 RESID 92 (A): H 7.669 7.669 8.198 -0.529 RESID 93 (L): N 120.335 120.335 118.832 1.503 RESID 93 (L): HA 4.103 4.103 4.039 0.064 RESID 93 (L): C 179.075 179.075 177.672 1.403 RESID 93 (L): CA 57.921 57.921 58.098 -0.177 RESID 93 (L): CB 40.557 40.557 42.111 -1.554 RESID 93 (L): H 8.563 8.563 8.504 0.059 RESID 94 (R): N 118.445 118.445 118.541 -0.096 RESID 94 (R): HA 4.057 4.057 3.888 0.169 RESID 94 (R): C 178.396 178.396 178.265 0.131 RESID 94 (R): CA 59.736 59.736 58.686 1.050 RESID 94 (R): CB 28.091 28.091 28.506 -0.415 RESID 94 (R): H 8.052 8.052 7.663 0.389 RESID 95 (E): N 115.889 115.889 120.193 -4.304 RESID 95 (E): HA 3.968 3.968 4.185 -0.217 RESID 95 (E): C 179.794 179.794 178.173 1.621 RESID 95 (E): CA 58.217 58.217 58.877 -0.660 RESID 95 (E): CB 28.091 28.091 29.763 -1.672 RESID 95 (E): H 7.747 7.747 8.198 -0.451 RESID 96 (A): N 122.893 122.893 121.197 1.696 RESID 96 (A): HA 3.972 3.972 4.285 -0.313 RESID 96 (A): C 181.473 181.473 179.523 1.950 RESID 96 (A): CA 54.302 54.302 54.769 -0.467 RESID 96 (A): CB 17.703 17.703 18.703 -1.000 RESID 96 (A): H 8.838 8.838 7.999 0.839 RESID 97 (G): N 108.575 108.575 105.816 2.759 RESID 97 (G): C 174.999 174.999 175.654 -0.655 RESID 97 (G): CA 45.991 45.991 46.447 -0.456 RESID 97 (G): H 9.110 9.110 8.123 0.987 RESID 98 (D): N 122.205 122.205 122.010 0.195 RESID 98 (D): HA 4.265 4.265 4.455 -0.190 RESID 98 (D): C 178.715 178.715 178.336 0.379 RESID 98 (D): CA 57.019 57.019 57.029 -0.010 RESID 98 (D): CB 38.479 38.479 41.070 -2.591 RESID 98 (D): H 8.110 8.110 8.092 0.018 RESID 99 (E): N 120.012 120.012 118.629 1.383 RESID 99 (E): HA 4.169 4.169 4.145 0.024 RESID 99 (E): C 177.259 177.259 177.325 -0.066 RESID 99 (E): CA 55.044 55.044 58.891 -3.847 RESID 99 (E): CB 28.491 28.491 29.981 -1.490 RESID 99 (E): H 8.116 8.116 8.005 0.111 RESID 100 (F): N 120.345 120.345 115.620 4.725 RESID 100 (F): HA 4.080 4.080 4.679 -0.599 RESID 100 (F): C 178.618 178.618 176.961 1.657 RESID 100 (F): CA 56.802 56.802 59.423 -2.621 RESID 100 (F): CB 32.908 32.908 41.310 -8.402 RESID 100 (F): H 8.511 8.511 7.709 0.802 RESID 101 (E): N 117.432 117.432 120.908 -3.476 RESID 101 (E): HA 3.838 3.838 4.203 -0.365 RESID 101 (E): C 177.339 177.339 178.481 -1.142 RESID 101 (E): CA 57.601 57.601 59.593 -1.992 RESID 101 (E): CB 28.593 28.593 30.053 -1.460 RESID 101 (E): H 7.999 7.999 8.572 -0.573 RESID 102 (L): N 116.750 116.750 119.462 -2.712 RESID 102 (L): HA 4.013 4.013 4.296 -0.283 RESID 102 (L): CA 56.083 56.083 55.380 0.703 RESID 102 (L): CB 39.781 39.781 40.930 -1.149 RESID 102 (L): H 7.370 7.370 7.907 -0.537 RESID 103 (R): N 115.832 115.832 120.797 -4.965 RESID 103 (R): HA 4.238 4.238 4.019 0.219 RESID 103 (R): C 176.937 176.937 177.131 -0.194 RESID 103 (R): CA 58.217 58.217 59.044 -0.827 RESID 103 (R): CB 31.150 31.150 30.049 1.101 RESID 103 (R): H 7.456 7.456 7.992 -0.536 RESID 104 (Y): N 119.040 119.040 118.159 0.881 RESID 104 (Y): C 174.962 174.962 174.551 0.411 RESID 104 (Y): CA 55.204 55.204 57.058 -1.854 RESID 104 (Y): CB 35.466 35.466 39.178 -3.712 RESID 104 (Y): H 7.913 7.913 7.891 0.022 RESID 105 (R): N 119.463 119.463 119.718 -0.255 RESID 105 (R): HA 3.760 3.760 4.031 -0.271 RESID 105 (R): C 175.778 175.778 175.674 0.104 RESID 105 (R): CA 57.921 57.921 56.735 1.186 RESID 105 (R): CB 27.794 27.794 30.311 -2.517 RESID 105 (R): H 7.262 7.262 7.449 -0.187 RESID 106 (R): N 118.980 118.980 125.346 -6.366 RESID 106 (R): HA 4.022 4.022 4.230 -0.208 RESID 106 (R): C 177.257 177.257 175.937 1.320 RESID 106 (R): CA 52.943 52.943 57.166 -4.223 RESID 106 (R): CB 27.554 27.554 30.198 -2.644 RESID 106 (R): H 8.446 8.446 8.703 -0.257 RESID 107 (A): N 121.800 121.800 122.335 -0.535 RESID 107 (A): HA 3.986 3.986 3.970 0.016 RESID 107 (A): C 175.701 175.701 177.107 -1.406 RESID 107 (A): CA 54.644 54.644 52.073 2.571 RESID 107 (A): CB 17.063 17.063 18.045 -0.982 RESID 107 (A): H 7.809 7.809 7.817 -0.008 RESID 108 (F): N 121.709 121.709 121.176 0.533 RESID 108 (F): HA 4.076 4.076 4.393 -0.317 RESID 108 (F): C 174.982 174.982 174.682 0.300 RESID 108 (F): CA 57.042 57.042 57.859 -0.818 RESID 108 (F): CB 39.838 39.838 39.444 0.394 RESID 108 (F): H 8.402 8.402 8.628 -0.226 RESID 109 (S): N 114.597 114.597 115.214 -0.617 RESID 109 (S): HA 4.280 4.280 4.544 -0.264 RESID 109 (S): C 175.421 175.421 174.169 1.252 RESID 109 (S): CA 55.044 55.044 57.572 -2.528 RESID 109 (S): H 7.816 7.816 8.323 -0.507 RESID 110 (D): N 119.945 119.945 121.882 -1.937 RESID 110 (D): HA 4.469 4.469 4.787 -0.318 RESID 110 (D): C 178.196 178.196 177.990 0.206 RESID 110 (D): CA 55.980 55.980 55.342 0.638 RESID 110 (D): CB 37.840 37.840 40.810 -2.970 RESID 110 (D): H 8.390 8.390 8.721 -0.331 RESID 111 (L): N 120.751 120.751 121.773 -1.022 RESID 111 (L): HA 3.914 3.914 4.046 -0.132 RESID 111 (L): C 177.157 177.157 177.538 -0.381 RESID 111 (L): CA 57.099 57.099 57.510 -0.410 RESID 111 (L): CB 40.797 40.797 41.801 -1.004 RESID 111 (L): H 7.757 7.757 8.079 -0.322 RESID 112 (T): N 109.408 109.408 110.167 -0.759 RESID 112 (T): HA 4.113 4.113 3.859 0.254 RESID 112 (T): C 177.157 177.157 176.280 0.877 RESID 112 (T): CA 64.690 64.690 65.894 -1.204 RESID 112 (T): CB 67.407 67.407 68.571 -1.164 RESID 112 (T): H 8.330 8.330 7.649 0.681 RESID 113 (S): N 115.882 115.882 115.474 0.408 RESID 113 (S): HA 4.157 4.157 4.321 -0.164 RESID 113 (S): C 175.319 175.319 176.668 -1.349 RESID 113 (S): CA 59.736 59.736 59.869 -0.133 RESID 113 (S): CB 62.213 62.213 62.935 -0.722 RESID 113 (S): H 7.634 7.634 7.840 -0.206 RESID 114 (Q): N 118.527 118.527 121.065 -2.538 RESID 114 (Q): HA 3.914 3.914 4.353 -0.439 RESID 114 (Q): C 175.978 175.978 176.621 -0.643 RESID 114 (Q): CA 56.459 56.459 58.458 -1.999 RESID 114 (Q): CB 28.011 28.011 29.501 -1.490 RESID 114 (Q): H 7.624 7.624 7.432 0.192 RESID 115 (L): N 118.246 118.246 119.036 -0.790 RESID 115 (L): HA 3.919 3.919 4.137 -0.218 RESID 115 (L): C 176.198 176.198 175.886 0.312 RESID 115 (L): CA 54.804 54.804 53.640 1.164 RESID 115 (L): CB 42.555 42.555 41.768 0.787 RESID 115 (L): H 7.401 7.401 8.085 -0.684 RESID 116 (H): N 119.870 119.870 113.462 6.408 RESID 116 (H): HA 4.174 4.174 4.290 -0.116 RESID 116 (H): C 174.122 174.122 175.275 -1.153 RESID 116 (H): CA 56.379 56.379 56.352 0.027 RESID 116 (H): CB 28.251 28.251 29.358 -1.107 RESID 116 (H): H 8.156 8.156 7.924 0.232 RESID 117 (I): N 122.249 122.249 118.325 3.924 RESID 117 (I): HA 4.013 4.013 3.536 0.477 RESID 117 (I): C 175.998 175.998 175.472 0.526 RESID 117 (I): CA 60.717 60.717 61.640 -0.923 RESID 117 (I): CB 37.224 37.224 36.853 0.371 RESID 117 (I): H 8.660 8.660 7.495 1.165 RESID 118 (T): N 115.162 115.162 119.017 -3.855 RESID 118 (T): HA 4.173 4.173 4.753 -0.580 RESID 118 (T): CA 57.921 57.921 59.569 -1.648 RESID 118 (T): CB 63.434 63.434 69.160 -5.726 RESID 118 (T): H 8.261 8.261 7.900 0.361 RESID 120 (G): N 109.554 109.554 113.737 -4.183 RESID 120 (G): C 179.814 179.814 175.059 4.755 RESID 120 (G): CA 44.393 44.393 46.277 -1.884 RESID 120 (G): H 8.425 8.425 8.287 0.138 RESID 121 (T): N 113.221 113.221 114.381 -1.160 RESID 121 (T): HA 4.173 4.173 4.301 -0.128 RESID 121 (T): C 178.096 178.096 176.143 1.953 RESID 121 (T): CA 58.777 58.777 61.789 -3.012 RESID 121 (T): CB 63.994 63.994 69.582 -5.588 RESID 121 (T): H 7.823 7.823 8.186 -0.363 RESID 122 (A): N 121.987 121.987 124.397 -2.410 RESID 122 (A): HA 4.026 4.026 3.747 0.279 RESID 122 (A): C 177.397 177.397 178.481 -1.084 RESID 122 (A): CA 52.624 52.624 54.194 -1.570 RESID 122 (A): CB 18.525 18.525 17.460 1.065 RESID 122 (A): H 7.953 7.953 8.286 -0.333 RESID 123 (Y): N 120.998 120.998 117.810 3.188 RESID 123 (Y): HA 4.670 4.670 3.558 1.112 RESID 123 (Y): C 176.060 176.060 176.668 -0.608 RESID 123 (Y): CA 60.055 60.055 60.327 -0.272 RESID 123 (Y): CB 36.482 36.482 36.574 -0.092 RESID 123 (Y): H 8.743 8.743 7.923 0.820 RESID 124 (Q): N 115.100 115.100 119.885 -4.785 RESID 124 (Q): HA 3.838 3.838 3.660 0.178 RESID 124 (Q): C 178.098 178.098 178.292 -0.194 RESID 124 (Q): CA 58.640 58.640 59.323 -0.683 RESID 124 (Q): CB 26.516 26.516 27.453 -0.937 RESID 124 (Q): H 8.449 8.449 7.759 0.690 RESID 125 (S): N 114.084 114.084 115.150 -1.066 RESID 125 (S): HA 4.106 4.106 4.190 -0.084 RESID 125 (S): C 179.557 179.557 176.364 3.193 RESID 125 (S): CA 61.357 61.357 61.516 -0.159 RESID 125 (S): CB 61.357 61.357 63.089 -1.732 RESID 125 (S): H 7.258 7.258 7.513 -0.255 RESID 126 (F): N 113.299 113.299 121.620 -8.321 RESID 126 (F): HA 4.455 4.455 4.152 0.303 RESID 126 (F): C 174.879 174.879 177.533 -2.654 RESID 126 (F): CA 61.117 61.117 60.536 0.581 RESID 126 (F): CB 37.703 37.703 38.921 -1.218 RESID 126 (F): H 6.608 6.608 7.963 -1.355 RESID 127 (E): N 119.452 119.452 119.645 -0.193 RESID 127 (E): HA 3.704 3.704 4.255 -0.551 RESID 127 (E): C 176.857 176.857 178.778 -1.921 RESID 127 (E): CA 58.058 58.058 59.193 -1.135 RESID 127 (E): CB 28.890 28.890 29.703 -0.813 RESID 127 (E): H 8.552 8.552 8.764 -0.212 RESID 128 (Q): N 114.660 114.660 119.177 -4.517 RESID 128 (Q): HA 3.760 3.760 4.133 -0.373 RESID 128 (Q): C 178.356 178.356 178.469 -0.113 RESID 128 (Q): CA 58.080 58.080 58.909 -0.829 RESID 128 (Q): CB 26.995 26.995 28.905 -1.910 RESID 128 (Q): H 7.508 7.508 7.630 -0.122 RESID 129 (V): N 118.145 118.145 116.825 1.320 RESID 129 (V): HA 3.593 3.593 3.739 -0.146 RESID 129 (V): C 177.756 177.756 177.583 0.173 RESID 129 (V): CA 65.090 65.090 66.010 -0.920 RESID 129 (V): CB 30.249 30.249 30.514 -0.265 RESID 129 (V): H 7.031 7.031 7.732 -0.701 RESID 130 (V): N 119.575 119.575 121.289 -1.714 RESID 130 (V): HA 3.742 3.742 3.669 0.073 RESID 130 (V): C 177.559 177.559 178.080 -0.521 RESID 130 (V): CA 59.096 59.096 65.892 -6.796 RESID 130 (V): CB 29.472 29.472 30.263 -0.791 RESID 130 (V): H 7.848 7.848 7.618 0.230 RESID 131 (N): N 117.238 117.238 118.142 -0.904 RESID 131 (N): HA 4.187 4.187 4.371 -0.184 RESID 131 (N): C 178.775 178.775 176.421 2.354 RESID 131 (N): CA 54.644 54.644 57.078 -2.434 RESID 131 (N): CB 36.265 36.265 38.782 -2.517 RESID 131 (N): H 8.375 8.375 8.273 0.102 RESID 132 (E): N 118.509 118.509 118.704 -0.195 RESID 132 (E): HA 3.806 3.806 4.168 -0.362 RESID 132 (E): C 179.097 179.097 179.674 -0.577 RESID 132 (E): CA 57.978 57.978 58.883 -0.904 RESID 132 (E): CB 27.372 27.372 29.911 -2.539 RESID 132 (E): H 7.244 7.244 7.609 -0.365 RESID 133 (L): N 120.883 120.883 120.778 0.105 RESID 133 (L): HA 3.878 3.878 4.044 -0.166 RESID 133 (L): C 178.016 178.016 178.098 -0.082 RESID 133 (L): CA 56.802 56.802 57.522 -0.720 RESID 133 (L): CB 39.781 39.781 42.118 -2.337 RESID 133 (L): H 7.456 7.456 7.793 -0.337 RESID 134 (F): N 113.000 113.000 115.822 -2.822 RESID 134 (F): HA 4.292 4.292 4.940 -0.648 RESID 134 (F): C 176.258 176.258 175.828 0.430 RESID 134 (F): CA 56.539 56.539 56.277 0.262 RESID 134 (F): CB 37.863 37.863 39.628 -1.765 RESID 134 (F): H 6.935 6.935 8.199 -1.264 RESID 135 (R): N 123.730 123.730 120.507 3.223 RESID 135 (R): HA 3.751 3.751 4.002 -0.251 RESID 135 (R): C 176.957 176.957 176.574 0.383 RESID 135 (R): CA 58.937 58.937 58.431 0.506 RESID 135 (R): CB 28.011 28.011 30.137 -2.126 RESID 135 (R): H 7.141 7.141 7.763 -0.622 RESID 136 (D): N 116.640 116.640 114.622 2.018 RESID 136 (D): HA 4.651 4.651 4.572 0.079 RESID 136 (D): C 175.339 175.339 175.842 -0.503 RESID 136 (D): CA 53.343 53.343 53.826 -0.483 RESID 136 (D): CB 39.598 39.598 42.892 -3.294 RESID 136 (D): H 8.632 8.632 8.149 0.483 RESID 137 (G): N 108.518 108.518 107.583 0.935 RESID 137 (G): C 172.324 172.324 172.105 0.219 RESID 137 (G): CA 42.795 42.795 44.240 -1.445 RESID 137 (G): H 7.475 7.475 7.612 -0.137 RESID 138 (V): N 120.611 120.611 122.703 -2.092 RESID 138 (V): HA 4.243 4.243 4.188 0.055 RESID 138 (V): C 174.160 174.160 173.271 0.889 RESID 138 (V): CA 61.893 61.893 61.965 -0.072 RESID 138 (V): CB 30.808 30.808 31.707 -0.899 RESID 138 (V): H 8.180 8.180 7.936 0.244 RESID 139 (N): N 115.573 115.573 123.331 -7.758 RESID 139 (N): HA 3.878 3.878 4.821 -0.943 RESID 139 (N): C 174.959 174.959 176.127 -1.168 RESID 139 (N): CA 51.025 51.025 52.265 -1.240 RESID 139 (N): CB 38.639 38.639 40.738 -2.099 RESID 139 (N): H 6.261 6.261 8.285 -2.024 RESID 140 (W): N 118.270 118.270 121.114 -2.844 RESID 140 (W): HA 4.521 4.521 4.511 0.010 RESID 140 (W): C 177.976 177.976 178.295 -0.319 RESID 140 (W): CA 60.135 60.135 61.208 -1.073 RESID 140 (W): CB 29.609 29.609 29.237 0.372 RESID 140 (W): H 8.410 8.410 8.830 -0.420 RESID 141 (G): N 106.190 106.190 105.554 0.636 RESID 141 (G): C 177.297 177.297 176.118 1.179 RESID 141 (G): CA 46.471 46.471 46.182 0.289 RESID 141 (G): H 8.505 8.505 8.521 -0.016 RESID 142 (R): N 121.325 121.325 122.556 -1.231 RESID 142 (R): HA 4.076 4.076 4.318 -0.242 RESID 142 (R): C 177.457 177.457 178.497 -1.040 RESID 142 (R): CA 57.498 57.498 58.527 -1.029 RESID 142 (R): CB 29.609 29.609 30.348 -0.739 RESID 142 (R): H 8.105 8.105 7.501 0.604 RESID 143 (I): N 120.921 120.921 120.670 0.251 RESID 143 (I): HA 3.834 3.834 3.973 -0.139 RESID 143 (I): C 177.399 177.399 177.303 0.096 RESID 143 (I): CA 65.889 65.889 64.493 1.396 RESID 143 (I): CB 35.603 35.603 38.429 -2.826 RESID 143 (I): H 7.702 7.702 8.572 -0.870 RESID 144 (V): N 120.613 120.613 119.060 1.553 RESID 144 (V): HA 3.941 3.941 3.853 0.088 RESID 144 (V): C 177.557 177.557 178.222 -0.665 RESID 144 (V): CA 67.088 67.088 65.689 1.399 RESID 144 (V): CB 30.089 30.089 31.090 -1.001 RESID 144 (V): H 8.220 8.220 7.667 0.553 RESID 145 (A): N 121.207 121.207 123.305 -2.098 RESID 145 (A): HA 3.834 3.834 4.508 -0.674 RESID 145 (A): C 177.999 177.999 179.335 -1.336 RESID 145 (A): CA 54.062 54.062 54.688 -0.625 RESID 145 (A): CB 16.983 16.983 18.550 -1.567 RESID 145 (A): H 7.543 7.543 7.889 -0.346 RESID 146 (F): N 119.256 119.256 119.496 -0.240 RESID 146 (F): HA 4.643 4.643 4.449 0.194 RESID 146 (F): C 177.299 177.299 177.186 0.113 RESID 146 (F): CA 59.918 59.918 60.193 -0.275 RESID 146 (F): CB 37.863 37.863 39.138 -1.275 RESID 146 (F): H 7.996 7.996 8.038 -0.042 RESID 147 (F): N 119.810 119.810 118.663 1.147 RESID 147 (F): HA 3.816 3.816 4.352 -0.536 RESID 147 (F): C 177.399 177.399 177.934 -0.535 RESID 147 (F): CA 59.119 59.119 60.866 -1.747 RESID 147 (F): CB 39.438 39.438 38.962 0.476 RESID 147 (F): H 7.832 7.832 8.130 -0.298 RESID 148 (S): N 114.707 114.707 116.280 -1.573 RESID 148 (S): HA 4.057 4.057 4.380 -0.323 RESID 148 (S): C 177.357 177.357 176.742 0.615 RESID 148 (S): CA 63.115 63.115 61.678 1.437 RESID 148 (S): CB 61.893 61.893 62.585 -0.692 RESID 148 (S): H 8.416 8.416 7.649 0.767 RESID 149 (F): N 124.318 124.318 119.886 4.432 RESID 149 (F): HA 3.872 3.872 4.360 -0.488 RESID 149 (F): C 176.338 176.338 178.100 -1.762 RESID 149 (F): CA 59.336 59.336 60.722 -1.386 RESID 149 (F): CB 37.281 37.281 38.669 -1.388 RESID 149 (F): H 9.065 9.065 8.012 1.053 RESID 150 (G): N 105.894 105.894 106.496 -0.602 RESID 150 (G): C 176.398 176.398 175.661 0.737 RESID 150 (G): CA 47.030 47.030 46.487 0.543 RESID 150 (G): H 7.932 7.932 8.505 -0.573 RESID 151 (G): N 107.425 107.425 108.700 -1.275 RESID 151 (G): C 174.300 174.300 175.052 -0.752 RESID 151 (G): CA 46.950 46.950 45.574 1.377 RESID 151 (G): H 8.799 8.799 8.405 0.394 RESID 152 (A): N 124.398 124.398 123.304 1.094 RESID 152 (A): HA 3.945 3.945 3.564 0.381 RESID 152 (A): C 177.636 177.636 177.853 -0.217 RESID 152 (A): CA 54.142 54.142 53.155 0.987 RESID 152 (A): CB 17.063 17.063 18.108 -1.046 RESID 152 (A): H 8.219 8.219 8.145 0.074 RESID 153 (L): N 118.881 118.881 119.334 -0.453 RESID 153 (L): HA 4.049 4.049 4.290 -0.241 RESID 153 (L): C 179.937 179.937 177.803 2.134 RESID 153 (L): CA 55.204 55.204 57.825 -2.622 RESID 153 (L): CB 40.660 40.660 42.255 -1.595 RESID 153 (L): H 8.148 8.148 7.701 0.447 RESID 154 (C): N 118.887 118.887 117.231 1.656 RESID 154 (C): HA 4.106 4.106 4.205 -0.099 RESID 154 (C): CA 63.674 63.674 62.099 1.575 RESID 154 (C): CB 25.237 25.237 26.549 -1.312 RESID 154 (C): H 8.063 8.063 7.861 0.202 RESID 155 (V): N 118.739 118.739 121.493 -2.754 RESID 155 (V): HA 3.797 3.797 3.763 0.034 RESID 155 (V): C 177.137 177.137 177.351 -0.214 RESID 155 (V): CA 66.129 66.129 66.487 -0.358 RESID 155 (V): CB 30.728 30.728 31.805 -1.077 RESID 155 (V): H 8.020 8.020 7.735 0.285 RESID 156 (E): N 118.953 118.953 119.416 -0.463 RESID 156 (E): HA 3.853 3.853 4.138 -0.285 RESID 156 (E): C 178.036 178.036 178.934 -0.898 RESID 156 (E): CA 58.138 58.138 59.298 -1.160 RESID 156 (E): CB 27.452 27.452 29.275 -1.823 RESID 156 (E): H 8.053 8.053 7.495 0.558 RESID 157 (S): N 113.391 113.391 116.179 -2.788 RESID 157 (S): C 175.299 175.299 176.828 -1.529 RESID 157 (S): CA 62.373 62.373 62.369 0.004 RESID 157 (S): CB 60.854 60.854 63.264 -2.410 RESID 157 (S): H 7.629 7.629 7.826 -0.197 RESID 158 (V): N 120.560 120.560 121.015 -0.455 RESID 158 (V): HA 3.704 3.704 3.841 -0.137 RESID 158 (V): C 179.255 179.255 176.263 2.992 RESID 158 (V): CA 65.729 65.729 65.934 -0.206 RESID 158 (V): CB 29.609 29.609 32.166 -2.557 RESID 158 (V): H 7.347 7.347 8.429 -1.082 RESID 159 (D): N 122.842 122.842 116.465 6.377 RESID 159 (D): HA 4.130 4.130 4.568 -0.438 RESID 159 (D): C 177.696 177.696 176.769 0.927 RESID 159 (D): CA 56.619 56.619 55.527 1.092 RESID 159 (D): CB 39.918 39.918 40.703 -0.785 RESID 159 (D): H 8.291 8.291 7.963 0.328 RESID 160 (K): N 115.755 115.755 118.093 -2.338 RESID 160 (K): HA 4.184 4.184 4.224 -0.040 RESID 160 (K): C 174.839 174.839 177.235 -2.396 RESID 160 (K): CA 55.101 55.101 58.092 -2.991 RESID 160 (K): CB 30.488 30.488 33.972 -3.484 RESID 160 (K): H 7.548 7.548 7.630 -0.082 RESID 161 (E): N 113.992 113.992 113.752 0.240 RESID 161 (E): HA 3.751 3.751 4.295 -0.544 RESID 161 (E): C 175.781 175.781 176.797 -1.016 RESID 161 (E): CA 56.779 56.779 57.310 -0.532 RESID 161 (E): CB 25.054 25.054 30.960 -5.907 RESID 161 (E): H 7.846 7.846 8.384 -0.538 RESID 162 (M): N 118.893 118.893 122.737 -3.844 RESID 162 (M): HA 3.941 3.941 4.422 -0.481 RESID 162 (M): C 176.597 176.597 176.313 0.284 RESID 162 (M): CA 52.646 52.646 55.015 -2.369 RESID 162 (M): CB 30.488 30.488 30.158 0.330 RESID 162 (M): H 8.412 8.412 8.374 0.038 RESID 163 (Q): N 119.335 119.335 122.199 -2.864 RESID 163 (Q): HA 3.797 3.797 4.086 -0.289 RESID 163 (Q): C 177.397 177.397 176.307 1.090 RESID 163 (Q): CA 59.176 59.176 58.706 0.470 RESID 163 (Q): CB 26.093 26.093 28.506 -2.413 RESID 163 (Q): H 8.614 8.614 8.432 0.182 RESID 164 (V): N 116.963 116.963 112.586 4.377 RESID 164 (V): HA 3.806 3.806 4.295 -0.489 RESID 164 (V): C 175.459 175.459 175.365 0.094 RESID 164 (V): CA 62.852 62.852 61.527 1.325 RESID 164 (V): CB 30.089 30.089 30.510 -0.421 RESID 164 (V): H 7.918 7.918 7.747 0.171 RESID 165 (L): N 117.136 117.136 122.546 -5.410 RESID 165 (L): HA 3.825 3.825 4.436 -0.611 RESID 165 (L): C 174.579 174.579 178.118 -3.539 RESID 165 (L): CA 55.683 55.683 57.321 -1.638 RESID 165 (L): CB 39.678 39.678 42.062 -2.384 RESID 165 (L): H 7.734 7.734 8.072 -0.338 RESID 166 (V): N 119.429 119.429 117.113 2.316 RESID 166 (V): HA 3.724 3.724 3.668 0.056 RESID 166 (V): C 176.817 176.817 178.236 -1.419 RESID 166 (V): CA 66.848 66.848 66.581 0.267 RESID 166 (V): CB 29.370 29.370 30.984 -1.614 RESID 166 (V): H 7.330 7.330 8.101 -0.771 RESID 167 (S): N 110.701 110.701 114.957 -4.256 RESID 167 (S): C 176.737 176.737 176.556 0.181 RESID 167 (S): CA 60.215 60.215 61.194 -0.979 RESID 167 (S): CB 61.654 61.654 62.998 -1.344 RESID 167 (S): H 8.124 8.124 8.483 -0.359 RESID 168 (R): N 122.947 122.947 122.709 0.238 RESID 168 (R): HA 3.686 3.686 4.018 -0.332 RESID 168 (R): C 175.439 175.439 178.496 -3.057 RESID 168 (R): CA 57.898 57.898 59.135 -1.236 RESID 168 (R): CB 28.011 28.011 30.561 -2.550 RESID 168 (R): H 6.597 6.597 7.785 -1.188 RESID 169 (I): N 118.197 118.197 120.450 -2.253 RESID 169 (I): HA 4.057 4.057 4.064 -0.007 RESID 169 (I): C 177.779 177.779 177.011 0.768 RESID 169 (I): CA 64.131 64.131 65.011 -0.880 RESID 169 (I): CB 36.961 36.961 38.305 -1.344 RESID 169 (I): H 7.931 7.931 8.782 -0.851 RESID 170 (A): N 119.181 119.181 121.255 -2.074 RESID 170 (A): HA 4.076 4.076 4.006 0.070 RESID 170 (A): C 179.195 179.195 178.690 0.505 RESID 170 (A): CA 53.902 53.902 54.823 -0.921 RESID 170 (A): CB 16.824 16.824 18.261 -1.437 RESID 170 (A): H 7.644 7.644 7.691 -0.047 RESID 171 (A): N 120.392 120.392 122.403 -2.011 RESID 171 (A): HA 3.968 3.968 4.010 -0.042 RESID 171 (A): C 180.833 180.833 179.239 1.594 RESID 171 (A): CA 54.142 54.142 54.819 -0.677 RESID 171 (A): CB 16.504 16.504 18.350 -1.846 RESID 171 (A): H 7.251 7.251 7.657 -0.406 RESID 172 (W): N 121.353 121.353 118.478 2.875 RESID 172 (W): HA 4.466 4.466 4.204 0.262 RESID 172 (W): C 178.136 178.136 178.593 -0.457 RESID 172 (W): CA 57.019 57.019 59.434 -2.415 RESID 172 (W): CB 27.292 27.292 29.035 -1.743 RESID 172 (W): H 8.942 8.942 8.370 0.572 RESID 173 (M): N 117.231 117.231 118.791 -1.560 RESID 173 (M): HA 4.130 4.130 4.189 -0.059 RESID 173 (M): C 176.158 176.158 178.465 -2.307 RESID 173 (M): CA 60.238 60.238 58.752 1.486 RESID 173 (M): CB 28.833 28.833 32.207 -3.374 RESID 173 (M): H 8.850 8.850 8.107 0.743 RESID 174 (A): N 120.883 120.883 121.221 -0.338 RESID 174 (A): HA 4.057 4.057 4.008 0.049 RESID 174 (A): C 178.875 178.875 179.542 -0.667 RESID 174 (A): CA 54.861 54.861 55.488 -0.627 RESID 174 (A): CB 16.687 16.687 18.039 -1.352 RESID 174 (A): H 8.179 8.179 8.207 -0.028 RESID 175 (T): N 116.606 116.606 116.828 -0.222 RESID 175 (T): HA 4.057 4.057 4.210 -0.153 RESID 175 (T): C 174.782 174.782 176.712 -1.930 RESID 175 (T): CA 66.209 66.209 66.738 -0.529 RESID 175 (T): CB 68.046 68.046 69.053 -1.007 RESID 175 (T): H 8.533 8.533 7.736 0.797 RESID 176 (Y): N 123.299 123.299 121.551 1.748 RESID 176 (Y): HA 4.130 4.130 4.327 -0.197 RESID 176 (Y): C 179.255 179.255 177.847 1.408 RESID 176 (Y): CA 62.373 62.373 60.925 1.448 RESID 176 (Y): CB 37.863 37.863 38.239 -0.376 RESID 176 (Y): H 8.839 8.839 7.909 0.930 RESID 177 (L): N 119.582 119.582 120.895 -1.313 RESID 177 (L): HA 3.723 3.723 3.922 -0.199 RESID 177 (L): C 177.979 177.979 178.165 -0.186 RESID 177 (L): CA 58.457 58.457 58.924 -0.467 RESID 177 (L): CB 41.276 41.276 42.356 -1.080 RESID 177 (L): H 8.762 8.762 8.888 -0.126 RESID 178 (N): N 117.329 117.329 115.499 1.830 RESID 178 (N): HA 4.224 4.224 4.416 -0.192 RESID 178 (N): C 176.021 176.021 176.316 -0.295 RESID 178 (N): CA 55.843 55.843 55.833 0.010 RESID 178 (N): CB 38.103 38.103 38.113 -0.010 RESID 178 (N): H 8.343 8.343 8.227 0.116 RESID 179 (D): N 115.272 115.272 120.426 -5.154 RESID 179 (D): HA 4.689 4.689 4.372 0.317 RESID 179 (D): C 177.557 177.557 176.999 0.558 RESID 179 (D): CA 55.900 55.900 56.881 -0.981 RESID 179 (D): CB 39.279 39.279 41.317 -2.038 RESID 179 (D): H 8.440 8.440 7.576 0.864 RESID 180 (H): N 111.652 111.652 114.616 -2.964 RESID 180 (H): HA 4.319 4.319 4.786 -0.467 RESID 180 (H): C 175.479 175.479 177.170 -1.691 RESID 180 (H): CA 55.421 55.421 56.847 -1.426 RESID 180 (H): CB 29.609 29.609 32.767 -3.158 RESID 180 (H): H 8.095 8.095 7.553 0.542 RESID 181 (L): N 116.951 116.951 121.045 -4.094 RESID 181 (L): HA 4.346 4.346 4.546 -0.200 RESID 181 (L): C 176.160 176.160 178.085 -1.925 RESID 181 (L): CA 55.021 55.021 57.010 -1.989 RESID 181 (L): CB 41.756 41.756 41.132 0.624 RESID 181 (L): H 7.203 7.203 8.378 -1.175 RESID 182 (E): N 121.444 121.444 122.443 -0.999 RESID 182 (E): HA 4.020 4.020 4.418 -0.399 RESID 182 (E): CA 61.014 61.014 61.003 0.011 RESID 182 (E): CB 25.956 25.956 27.912 -1.956 RESID 182 (E): H 8.584 8.584 8.185 0.399 RESID 184 (W): N 117.788 117.788 119.469 -1.681 RESID 184 (W): C 179.217 179.217 179.176 0.041 RESID 184 (W): CA 65.672 65.672 59.896 5.776 RESID 184 (W): CB 29.073 29.073 29.505 -0.431 RESID 184 (W): H 7.065 7.065 7.297 -0.232 RESID 185 (I): N 121.986 121.986 118.414 3.572 RESID 185 (I): HA 3.909 3.909 3.495 0.414 RESID 185 (I): C 178.655 178.655 177.876 0.779 RESID 185 (I): CA 65.272 65.272 65.263 0.009 RESID 185 (I): CB 35.945 35.945 37.708 -1.763 RESID 185 (I): H 8.397 8.397 8.417 -0.020 RESID 186 (Q): N 116.438 116.438 119.249 -2.811 RESID 186 (Q): HA 3.834 3.834 3.775 0.059 RESID 186 (Q): C 179.035 179.035 178.447 0.588 RESID 186 (Q): CA 57.818 57.818 58.993 -1.175 RESID 186 (Q): CB 26.813 26.813 28.744 -1.931 RESID 186 (Q): H 8.363 8.363 7.655 0.708 RESID 187 (E): N 118.723 118.723 117.594 1.129 RESID 187 (E): HA 3.914 3.914 4.194 -0.280 RESID 187 (E): C 176.458 176.458 178.666 -2.208 RESID 187 (E): CA 57.019 57.019 57.849 -0.830 RESID 187 (E): CB 28.411 28.411 29.153 -0.742 RESID 187 (E): H 7.507 7.507 8.540 -1.033 RESID 188 (N): N 116.679 116.679 116.712 -0.033 RESID 188 (N): HA 4.292 4.292 4.701 -0.409 RESID 188 (N): C 173.620 173.620 175.888 -2.268 RESID 188 (N): CA 52.863 52.863 54.773 -1.909 RESID 188 (N): CB 36.721 36.721 39.267 -2.546 RESID 188 (N): H 7.090 7.090 7.808 -0.718 RESID 189 (G): N 104.897 104.897 102.837 2.060 RESID 189 (G): C 175.658 175.658 173.152 2.506 RESID 189 (G): CA 44.792 44.792 45.002 -0.209 RESID 189 (G): H 7.339 7.339 7.413 -0.074 RESID 190 (G): N 108.267 108.267 107.486 0.781 RESID 190 (G): C 173.021 173.021 175.104 -2.083 RESID 190 (G): CA 43.354 43.354 44.373 -1.019 RESID 190 (G): H 8.454 8.454 7.372 1.082 RESID 191 (W): N 118.009 118.009 124.086 -6.077 RESID 191 (W): HA 4.319 4.319 4.381 -0.062 RESID 191 (W): C 178.136 178.136 177.243 0.893 RESID 191 (W): CA 59.416 59.416 60.332 -0.916 RESID 191 (W): CB 28.650 28.650 29.523 -0.873 RESID 191 (W): H 8.684 8.684 8.835 -0.151 RESID 192 (D): N 117.348 117.348 117.309 0.039 RESID 192 (D): HA 4.243 4.243 4.537 -0.294 RESID 192 (D): C 179.058 179.058 177.952 1.106 RESID 192 (D): CA 56.859 56.859 56.384 0.475 RESID 192 (D): CB 39.279 39.279 40.483 -1.204 RESID 192 (D): H 8.843 8.843 8.767 0.076 RESID 193 (T): N 116.159 116.159 115.281 0.878 RESID 193 (T): HA 4.373 4.373 4.260 0.113 RESID 193 (T): C 174.979 174.979 176.477 -1.498 RESID 193 (T): CA 65.649 65.649 65.268 0.381 RESID 193 (T): CB 67.327 67.327 69.174 -1.847 RESID 193 (T): H 7.442 7.442 7.722 -0.280 RESID 194 (F): N 121.832 121.832 123.542 -1.710 RESID 194 (F): HA 4.280 4.280 4.496 -0.216 RESID 194 (F): C 176.418 176.418 176.721 -0.303 RESID 194 (F): CA 61.014 61.014 60.779 0.235 RESID 194 (F): CB 36.881 36.881 39.502 -2.621 RESID 194 (F): H 6.528 6.528 8.710 -2.182 RESID 195 (V): N 117.028 117.028 119.409 -2.381 RESID 195 (V): HA 3.724 3.724 3.449 0.275 RESID 195 (V): C 178.078 178.078 177.567 0.511 RESID 195 (V): CA 65.752 65.752 66.194 -0.442 RESID 195 (V): CB 30.488 30.488 31.673 -1.185 RESID 195 (V): H 7.765 7.765 8.046 -0.281 RESID 196 (E): N 120.188 120.188 120.767 -0.579 RESID 196 (E): HA 3.968 3.968 4.141 -0.173 RESID 196 (E): C 177.976 177.976 178.903 -0.927 RESID 196 (E): CA 58.320 58.320 59.005 -0.685 RESID 196 (E): CB 28.673 28.673 29.491 -0.818 RESID 196 (E): H 7.489 7.489 8.070 -0.582 RESID 197 (L): N 117.167 117.167 120.824 -3.657 RESID 197 (L): HA 3.833 3.833 4.173 -0.340 RESID 197 (L): C 178.376 178.376 178.674 -0.298 RESID 197 (L): CA 55.900 55.900 57.877 -1.977 RESID 197 (L): CB 42.395 42.395 42.227 0.168 RESID 197 (L): H 7.585 7.585 7.792 -0.207 RESID 198 (Y): N 115.527 115.527 118.092 -2.565 RESID 198 (Y): HA 4.184 4.184 4.240 -0.056 RESID 198 (Y): C 176.577 176.577 177.078 -0.501 RESID 198 (Y): CA 58.377 58.377 60.468 -2.091 RESID 198 (Y): CB 37.521 37.521 38.468 -0.947 RESID 198 (Y): H 8.076 8.076 8.319 -0.243 RESID 199 (G): N 108.390 108.390 105.776 2.614 RESID 199 (G): C 173.640 173.640 174.889 -1.249 RESID 199 (G): CA 44.553 44.553 44.999 -0.446 RESID 199 (G): H 8.051 8.051 7.895 0.156 RESID 200 (N): N 118.395 118.395 117.308 1.087 RESID 200 (N): HA 4.484 4.484 4.576 -0.092 RESID 200 (N): C 175.081 175.081 173.360 1.721 RESID 200 (N): CA 52.784 52.784 54.090 -1.306 RESID 200 (N): CB 37.441 37.441 38.218 -0.777 RESID 200 (N): H 8.334 8.334 8.221 0.113 RESID 201 (N): N 118.832 118.832 113.871 4.961 RESID 201 (N): HA 4.540 4.540 4.830 -0.290 RESID 201 (N): C 175.239 175.239 174.714 0.525 RESID 201 (N): CA 55.660 55.660 53.198 2.462 RESID 201 (N): CB 37.441 37.441 38.920 -1.479 RESID 201 (N): H 8.368 8.368 8.088 0.280 RESID 202 (A): N 123.342 123.342 123.929 -0.587 RESID 202 (A): HA 4.243 4.243 4.078 0.165 RESID 202 (A): C 178.056 178.056 177.037 1.019 RESID 202 (A): CA 52.384 52.384 54.397 -2.013 RESID 202 (A): CB 17.543 17.543 19.320 -1.777 RESID 202 (A): H 8.096 8.096 8.591 -0.495 RESID 203 (A): N 121.662 121.662 118.151 3.511 RESID 203 (A): HA 4.076 4.076 4.388 -0.312 RESID 203 (A): C 178.056 178.056 176.146 1.910 RESID 203 (A): CA 52.224 52.224 52.942 -0.718 RESID 203 (A): CB 17.303 17.303 19.548 -2.245 RESID 203 (A): H 8.056 8.056 8.130 -0.074 RESID 204 (A): N 122.194 122.194 122.600 -0.406 RESID 204 (A): HA 3.968 3.968 4.386 -0.418 RESID 204 (A): C 178.516 178.516 177.181 1.335 RESID 204 (A): CA 52.384 52.384 52.255 0.129 RESID 204 (A): CB 17.303 17.303 19.318 -2.015 RESID 204 (A): H 7.958 7.958 7.753 0.205 RESID 205 (E): N 118.602 118.602 117.093 1.509 RESID 205 (E): HA 3.995 3.995 3.978 0.017 RESID 205 (E): C 177.137 177.137 175.618 1.519 RESID 205 (E): CA 56.699 56.699 57.287 -0.588 RESID 205 (E): CB 28.411 28.411 26.965 1.446 RESID 205 (E): H 8.206 8.206 8.828 -0.622 RESID 206 (S): N 115.357 115.357 114.790 0.567 RESID 206 (S): HA 4.184 4.184 4.399 -0.215 RESID 206 (S): C 174.719 174.719 174.405 0.314 RESID 206 (S): CA 58.377 58.377 57.658 0.719 RESID 206 (S): CB 62.373 62.373 63.868 -1.496 RESID 206 (S): H 8.052 8.052 8.146 -0.094 RESID 207 (R): N 121.838 121.838 119.994 1.844 RESID 207 (R): HA 4.157 4.157 4.078 0.079 RESID 207 (R): C 175.978 175.978 176.079 -0.101 RESID 207 (R): CA 55.740 55.740 57.395 -1.655 RESID 207 (R): CB 28.571 28.571 30.470 -1.899 RESID 207 (R): H 8.007 8.007 8.162 -0.155 RESID 208 (K): N 121.204 121.204 121.118 0.086 RESID 208 (K): HA 4.211 4.211 4.299 -0.088 RESID 208 (K): C 177.157 177.157 176.917 0.240 RESID 208 (K): CA 56.220 56.220 56.497 -0.277 RESID 208 (K): CB 31.128 31.128 33.394 -2.266 RESID 208 (K): H 8.178 8.178 8.590 -0.412 RESID 209 (G): N 109.526 109.526 108.132 1.394 RESID 209 (G): C 173.900 173.900 173.142 0.758 RESID 209 (G): CA 44.553 44.553 44.815 -0.262 RESID 209 (G): H 8.347 8.347 7.952 0.395 RESID 210 (Q): N 119.207 119.207 119.134 0.073 RESID 210 (Q): HA 4.157 4.157 3.994 0.163 RESID 210 (Q): C 176.877 176.877 174.772 2.105 RESID 210 (Q): CA 55.101 55.101 56.381 -1.280 RESID 210 (Q): CB 28.011 28.011 28.183 -0.172 RESID 210 (Q): H 8.060 8.060 8.567 -0.507 RESID 211 (E): N 121.114 121.114 120.084 1.030 RESID 211 (E): HA 4.187 4.187 4.536 -0.349 RESID 211 (E): C 175.741 175.741 176.483 -0.742 RESID 211 (E): CA 56.300 56.300 56.210 0.090 RESID 211 (E): CB 28.913 28.913 30.564 -1.651 RESID 211 (E): H 8.519 8.519 8.212 0.307 N HA C CA CB H RESID 4 (M): -1.564 -0.461 2.447 -0.042 -3.384 -0.177 RESID 5 (S): 1.421 0.028 -0.036 -1.270 0.326 -0.197 RESID 6 (Q): 8.980 0.317 0.818 -0.661 2.785 -0.151 RESID 7 (S): 1.130 0.379 -0.055 -3.668 -1.077 -0.206 RESID 8 (N): 0.197 -0.123 -0.248 -1.387 -1.097 -0.251 RESID 9 (R): -2.753 -0.212 -1.194 -0.570 1.605 -0.494 RESID 10 (E): -2.263 -0.281 0.467 0.225 -0.233 -0.215 RESID 11 (L): -1.023 -0.052 -0.207 -0.758 -2.438 -0.254 RESID 12 (V): 0.203 -0.493 -0.902 0.692 0.398 -0.100 RESID 13 (V): 0.636 0.043 0.784 -0.150 -2.287 0.355 RESID 14 (D): -0.857 -0.557 -0.905 0.900 1.530 0.393 RESID 15 (F): -1.828 -0.075 0.316 1.587 -0.730 0.170 RESID 16 (L): -4.301 -0.145 -2.735 -1.702 -1.651 -0.419 RESID 17 (S): 0.092 -0.444 0.203 0.578 -2.243 0.634 RESID 18 (Y): 2.042 -0.005 -0.018 -1.590 -1.808 -0.319 RESID 19 (K): 1.030 0.052 0.807 -2.534 -2.402 0.052 RESID 20 (L): -2.021 -0.155 0.624 -0.350 -1.791 0.276 RESID 21 (S): 3.020 0.059 2.010 -0.577 -1.217 -0.057 RESID 22 (Q): 2.335 -0.273 -0.024 -0.657 -2.313 -0.255 RESID 23 (K): 0.974 -0.189 -0.022 -3.600 -2.667 -0.926 RESID 24 (G): -3.397 ----- -1.132 -1.826 ----- -0.790 RESID 25 (Y): 1.446 0.697 0.288 -1.178 2.791 -0.406 RESID 26 (S): 5.703 0.260 -1.730 -3.435 1.888 0.328 RESID 27 (W): 4.795 -0.087 -2.057 -1.901 -0.358 0.845 RESID 28 (S): 2.308 -0.191 1.660 -0.723 -1.423 -0.197 RESID 29 (Q): -1.418 -0.050 2.663 -2.189 -1.776 -1.199 RESID 30 (F): -3.254 -0.036 -0.902 -0.926 -3.107 -1.345 RESID 31 (S): -0.311 0.048 0.018 -1.288 0.885 -0.397 RESID 32 (D): 6.359 -0.156 -0.056 -2.647 -1.151 -0.360 RESID 33 (V): 6.533 -0.218 0.296 -1.212 -2.694 0.028 RESID 34 (E): 3.055 0.210 1.211 -1.554 1.403 0.390 RESID 35 (E): 1.952 -0.163 0.220 -0.011 -1.117 -0.477 RESID 36 (N): 1.381 -0.302 -0.035 -0.972 -2.235 0.147 RESID 37 (R): 1.463 -0.269 1.475 -0.243 -2.781 0.308 RESID 38 (T): 3.750 -0.295 -0.518 -0.494 -1.274 -0.076 RESID 39 (E): 3.256 -0.434 0.203 -0.339 -2.224 0.378 RESID 40 (A): 1.793 -0.249 ----- -1.901 -1.711 0.006 RESID 42 (E): -2.486 -0.478 -0.391 1.186 -2.535 -0.052 RESID 43 (G): 0.380 ----- -0.367 -1.394 ----- -0.386 RESID 44 (T): 0.358 -0.152 0.372 -0.575 -0.635 -0.021 RESID 45 (E): 1.858 0.108 1.547 -0.686 -0.899 -0.114 RESID 46 (S): 2.711 -0.445 1.359 0.114 -0.926 -0.140 RESID 47 (E): 2.174 ----- 1.173 -0.016 -2.531 -0.111 RESID 48 (M): 2.087 -0.536 1.312 0.005 -4.342 0.258 RESID 49 (E): 4.225 0.019 0.972 -1.280 1.582 -0.357 RESID 50 (T): 8.035 -0.397 ----- -0.160 -0.664 0.129 RESID 52 (S): 3.091 -0.335 0.383 -0.543 -1.066 -0.196 RESID 53 (A): 3.605 -0.303 1.714 -1.351 -1.551 0.078 RESID 54 (I): 2.475 -0.262 1.622 -0.474 -1.792 -0.068 RESID 55 (N): 3.926 -0.289 0.318 -0.621 -2.570 0.369 RESID 56 (G): 0.682 ----- -0.538 -0.639 ----- -0.069 RESID 57 (N): 2.503 -0.061 ----- -3.134 -1.447 0.020 RESID 59 (S): -2.521 -0.576 0.507 -0.204 -1.714 0.016 RESID 60 (W): -2.187 -0.796 0.561 -0.910 -1.811 -0.776 RESID 61 (H): 5.598 -0.589 1.669 -0.500 -0.387 -0.258 RESID 62 (L): 5.096 0.259 -0.015 -1.456 -0.158 -0.435 RESID 63 (A): 2.492 -0.240 2.249 -1.064 -2.021 -0.194 RESID 64 (D): -0.386 -0.289 0.359 -1.475 0.659 -0.610 RESID 65 (S): 1.199 0.129 ----- -2.299 -0.979 -0.157 RESID 67 (A): 2.301 -0.119 0.646 -0.960 -2.264 -0.022 RESID 68 (V): -0.930 -0.103 ----- -1.587 0.595 -0.173 RESID 69 (N): -1.658 -0.595 -0.693 -1.106 -1.169 -0.304 RESID 70 (G): 1.523 ----- 3.622 -0.423 ----- -0.191 RESID 71 (A): -2.762 -0.509 -2.235 -0.321 -2.364 -0.298 RESID 72 (T): 0.364 -0.265 1.002 -0.712 -1.175 -0.008 RESID 73 (G): -0.281 ----- 3.781 -0.549 ----- -0.301 RESID 74 (H): -2.758 -1.055 3.754 2.195 -4.406 -0.219 RESID 75 (S): -2.470 -0.629 -0.585 2.165 -2.677 -0.150 RESID 76 (S): 0.144 -0.170 1.655 1.895 -2.251 0.377 RESID 77 (S): -1.364 -0.228 0.901 -0.711 -1.912 0.279 RESID 78 (L): -0.935 -0.370 1.641 0.391 -3.672 0.280 RESID 79 (D): 2.695 -0.145 0.614 -1.690 -0.286 -0.431 RESID 80 (A): 1.067 -0.157 -2.699 -0.414 -2.291 0.145 RESID 81 (R): -0.551 -0.145 -0.273 3.455 0.957 -0.190 RESID 82 (E): 4.770 0.236 -0.425 -3.329 -0.570 -0.407 RESID 83 (V): 5.816 0.362 0.757 -1.815 -2.566 0.464 RESID 84 (I): 0.944 -0.122 ----- -3.233 -0.331 -0.361 RESID 86 (M): 8.409 -0.350 -0.249 0.205 -1.159 0.257 RESID 87 (A): 2.092 -0.333 ----- -3.163 -2.289 0.109 RESID 88 (A): 0.000 -0.308 2.234 -2.251 -2.090 -0.098 RESID 89 (V): -0.135 0.294 -0.960 -3.974 -0.103 0.583 RESID 90 (K): 1.327 0.500 -2.227 -3.372 -3.328 0.799 RESID 91 (Q): 0.005 0.016 -3.579 0.063 -1.963 0.621 RESID 92 (A): -3.760 0.210 0.567 -0.333 -0.943 -0.529 RESID 93 (L): 1.503 0.064 1.403 -0.177 -1.554 0.059 RESID 94 (R): -0.096 0.169 0.131 1.050 -0.415 0.389 RESID 95 (E): -4.304 -0.217 1.621 -0.660 -1.672 -0.451 RESID 96 (A): 1.696 -0.313 1.950 -0.467 -1.000 0.839 RESID 97 (G): 2.759 ----- -0.655 -0.456 ----- 0.987 RESID 98 (D): 0.195 -0.190 0.379 -0.010 -2.591 0.018 RESID 99 (E): 1.383 0.024 -0.066 -3.847 -1.490 0.111 RESID 100 (F): 4.725 -0.599 1.657 -2.621 -8.402 0.802 RESID 101 (E): -3.476 -0.365 -1.142 -1.992 -1.460 -0.573 RESID 102 (L): -2.712 -0.283 ----- 0.703 -1.149 -0.537 RESID 103 (R): -4.965 0.219 -0.194 -0.827 1.101 -0.536 RESID 104 (Y): 0.881 ----- 0.411 -1.854 -3.712 0.022 RESID 105 (R): -0.255 -0.271 0.104 1.186 -2.517 -0.187 RESID 106 (R): -6.366 -0.208 1.320 -4.223 -2.644 -0.257 RESID 107 (A): -0.535 0.016 -1.406 2.571 -0.982 -0.008 RESID 108 (F): 0.533 -0.317 0.300 -0.818 0.394 -0.226 RESID 109 (S): -0.617 -0.264 1.252 -2.528 ----- -0.507 RESID 110 (D): -1.937 -0.318 0.206 0.638 -2.970 -0.331 RESID 111 (L): -1.022 -0.132 -0.381 -0.410 -1.004 -0.322 RESID 112 (T): -0.759 0.254 0.877 -1.204 -1.164 0.681 RESID 113 (S): 0.408 -0.164 -1.349 -0.133 -0.722 -0.206 RESID 114 (Q): -2.538 -0.439 -0.643 -1.999 -1.490 0.192 RESID 115 (L): -0.790 -0.218 0.312 1.164 0.787 -0.684 RESID 116 (H): 6.408 -0.116 -1.153 0.027 -1.107 0.232 RESID 117 (I): 3.924 0.477 0.526 -0.923 0.371 1.165 RESID 118 (T): -3.855 -0.580 ----- -1.648 -5.726 0.361 RESID 120 (G): -4.183 ----- 4.755 -1.884 ----- 0.138 RESID 121 (T): -1.160 -0.128 1.953 -3.012 -5.588 -0.363 RESID 122 (A): -2.410 0.279 -1.084 -1.570 1.065 -0.333 RESID 123 (Y): 3.188 1.112 -0.608 -0.272 -0.092 0.820 RESID 124 (Q): -4.785 0.178 -0.194 -0.683 -0.937 0.690 RESID 125 (S): -1.066 -0.084 3.193 -0.159 -1.732 -0.255 RESID 126 (F): -8.321 0.303 -2.654 0.581 -1.218 -1.355 RESID 127 (E): -0.193 -0.551 -1.921 -1.135 -0.813 -0.212 RESID 128 (Q): -4.517 -0.373 -0.113 -0.829 -1.910 -0.122 RESID 129 (V): 1.320 -0.146 0.173 -0.920 -0.265 -0.701 RESID 130 (V): -1.714 0.073 -0.521 -6.796 -0.791 0.230 RESID 131 (N): -0.904 -0.184 2.354 -2.434 -2.517 0.102 RESID 132 (E): -0.195 -0.362 -0.577 -0.904 -2.539 -0.365 RESID 133 (L): 0.105 -0.166 -0.082 -0.720 -2.337 -0.337 RESID 134 (F): -2.822 -0.648 0.430 0.262 -1.765 -1.264 RESID 135 (R): 3.223 -0.251 0.383 0.506 -2.126 -0.622 RESID 136 (D): 2.018 0.079 -0.503 -0.483 -3.294 0.483 RESID 137 (G): 0.935 ----- 0.219 -1.445 ----- -0.137 RESID 138 (V): -2.092 0.055 0.889 -0.072 -0.899 0.244 RESID 139 (N): -7.758 -0.943 -1.168 -1.240 -2.099 -2.024 RESID 140 (W): -2.844 0.010 -0.319 -1.073 0.372 -0.420 RESID 141 (G): 0.636 ----- 1.179 0.289 ----- -0.016 RESID 142 (R): -1.231 -0.242 -1.040 -1.029 -0.739 0.604 RESID 143 (I): 0.251 -0.139 0.096 1.396 -2.826 -0.870 RESID 144 (V): 1.553 0.088 -0.665 1.399 -1.001 0.553 RESID 145 (A): -2.098 -0.674 -1.336 -0.625 -1.567 -0.346 RESID 146 (F): -0.240 0.194 0.113 -0.275 -1.275 -0.042 RESID 147 (F): 1.147 -0.536 -0.535 -1.747 0.476 -0.298 RESID 148 (S): -1.573 -0.323 0.615 1.437 -0.692 0.767 RESID 149 (F): 4.432 -0.488 -1.762 -1.386 -1.388 1.053 RESID 150 (G): -0.602 ----- 0.737 0.543 ----- -0.573 RESID 151 (G): -1.275 ----- -0.752 1.377 ----- 0.394 RESID 152 (A): 1.094 0.381 -0.217 0.987 -1.046 0.074 RESID 153 (L): -0.453 -0.241 2.134 -2.622 -1.595 0.447 RESID 154 (C): 1.656 -0.099 ----- 1.575 -1.312 0.202 RESID 155 (V): -2.754 0.034 -0.214 -0.358 -1.077 0.285 RESID 156 (E): -0.463 -0.285 -0.898 -1.160 -1.823 0.558 RESID 157 (S): -2.788 ----- -1.529 0.004 -2.410 -0.197 RESID 158 (V): -0.455 -0.137 2.992 -0.206 -2.557 -1.082 RESID 159 (D): 6.377 -0.438 0.927 1.092 -0.785 0.328 RESID 160 (K): -2.338 -0.040 -2.396 -2.991 -3.484 -0.082 RESID 161 (E): 0.240 -0.544 -1.016 -0.532 -5.907 -0.538 RESID 162 (M): -3.844 -0.481 0.284 -2.369 0.330 0.038 RESID 163 (Q): -2.864 -0.289 1.090 0.470 -2.413 0.182 RESID 164 (V): 4.377 -0.489 0.094 1.325 -0.421 0.171 RESID 165 (L): -5.410 -0.611 -3.539 -1.638 -2.384 -0.338 RESID 166 (V): 2.316 0.056 -1.419 0.267 -1.614 -0.771 RESID 167 (S): -4.256 ----- 0.181 -0.979 -1.344 -0.359 RESID 168 (R): 0.238 -0.332 -3.057 -1.236 -2.550 -1.188 RESID 169 (I): -2.253 -0.007 0.768 -0.880 -1.344 -0.851 RESID 170 (A): -2.074 0.070 0.505 -0.921 -1.437 -0.047 RESID 171 (A): -2.011 -0.042 1.594 -0.677 -1.846 -0.406 RESID 172 (W): 2.875 0.262 -0.457 -2.415 -1.743 0.572 RESID 173 (M): -1.560 -0.059 -2.307 1.486 -3.374 0.743 RESID 174 (A): -0.338 0.049 -0.667 -0.627 -1.352 -0.028 RESID 175 (T): -0.222 -0.153 -1.930 -0.529 -1.007 0.797 RESID 176 (Y): 1.748 -0.197 1.408 1.448 -0.376 0.930 RESID 177 (L): -1.313 -0.199 -0.186 -0.467 -1.080 -0.126 RESID 178 (N): 1.830 -0.192 -0.295 0.010 -0.010 0.116 RESID 179 (D): -5.154 0.317 0.558 -0.981 -2.038 0.864 RESID 180 (H): -2.964 -0.467 -1.691 -1.426 -3.158 0.542 RESID 181 (L): -4.094 -0.200 -1.925 -1.989 0.624 -1.175 RESID 182 (E): -0.999 -0.399 ----- 0.011 -1.956 0.399 RESID 184 (W): -1.681 ----- 0.041 5.776 -0.431 -0.232 RESID 185 (I): 3.572 0.414 0.779 0.009 -1.763 -0.020 RESID 186 (Q): -2.811 0.059 0.588 -1.175 -1.931 0.708 RESID 187 (E): 1.129 -0.280 -2.208 -0.830 -0.742 -1.033 RESID 188 (N): -0.033 -0.409 -2.268 -1.909 -2.546 -0.718 RESID 189 (G): 2.060 ----- 2.506 -0.209 ----- -0.074 RESID 190 (G): 0.781 ----- -2.083 -1.019 ----- 1.082 RESID 191 (W): -6.077 -0.062 0.893 -0.916 -0.873 -0.151 RESID 192 (D): 0.039 -0.294 1.106 0.475 -1.204 0.076 RESID 193 (T): 0.878 0.113 -1.498 0.381 -1.847 -0.280 RESID 194 (F): -1.710 -0.216 -0.303 0.235 -2.621 -2.182 RESID 195 (V): -2.381 0.275 0.511 -0.442 -1.185 -0.281 RESID 196 (E): -0.579 -0.173 -0.927 -0.685 -0.818 -0.582 RESID 197 (L): -3.657 -0.340 -0.298 -1.977 0.168 -0.207 RESID 198 (Y): -2.565 -0.056 -0.501 -2.091 -0.947 -0.243 RESID 199 (G): 2.614 ----- -1.249 -0.446 ----- 0.156 RESID 200 (N): 1.087 -0.092 1.721 -1.306 -0.777 0.113 RESID 201 (N): 4.961 -0.290 0.525 2.462 -1.479 0.280 RESID 202 (A): -0.587 0.165 1.019 -2.013 -1.777 -0.495 RESID 203 (A): 3.511 -0.312 1.910 -0.718 -2.245 -0.074 RESID 204 (A): -0.406 -0.418 1.335 0.129 -2.015 0.205 RESID 205 (E): 1.509 0.017 1.519 -0.588 1.446 -0.622 RESID 206 (S): 0.567 -0.215 0.314 0.719 -1.496 -0.094 RESID 207 (R): 1.844 0.079 -0.101 -1.655 -1.899 -0.155 RESID 208 (K): 0.086 -0.088 0.240 -0.277 -2.266 -0.412 RESID 209 (G): 1.394 ----- 0.758 -0.262 ----- 0.395 RESID 210 (Q): 0.073 0.163 2.105 -1.280 -0.172 -0.507 RESID 211 (E): 1.030 -0.349 -0.742 0.090 -1.651 0.307 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 202 Average Difference: -0.145 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 211 Average Difference: 0.121 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.390 ppm Count: 190 Average Difference: -0.142 +/- 1.386 ppm DATA CS_STAT_INFO CA RMS: 1.615 ppm Count: 202 Average Difference: 0.727 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 2.110 ppm Count: 186 Average Difference: 1.370 +/- 1.609 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 202 Average Difference: 0.086 +/- 0.523 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 120.699 -3.410 RESID 2 (H): CA 56.562 56.562 56.615 -0.053 RESID 2 (H): CB 38.023 38.023 31.125 6.898 RESID 2 (H): H 7.364 7.364 8.523 -1.159 RESID 4 (M): N 119.272 119.272 119.473 -0.201 RESID 4 (M): HA 4.120 4.120 4.352 -0.232 RESID 4 (M): C 176.438 176.438 174.850 1.588 RESID 4 (M): CA 55.341 55.341 53.996 1.345 RESID 4 (M): CB 29.313 29.313 31.258 -1.945 RESID 4 (M): H 8.114 8.114 6.738 1.376 RESID 5 (S): N 116.171 116.171 113.926 2.245 RESID 5 (S): HA 4.169 4.169 4.034 0.135 RESID 5 (S): C 174.320 174.320 173.237 1.083 RESID 5 (S): CA 57.898 57.898 58.931 -1.033 RESID 5 (S): CB 62.533 62.533 62.401 0.132 RESID 5 (S): H 8.224 8.224 7.599 0.625 RESID 6 (Q): N 122.317 122.317 115.492 6.825 RESID 6 (Q): HA 4.224 4.224 3.970 0.254 RESID 6 (Q): C 176.418 176.418 175.768 0.650 RESID 6 (Q): CA 55.900 55.900 56.111 -0.211 RESID 6 (Q): CB 28.810 28.810 27.276 1.534 RESID 6 (Q): H 8.333 8.333 8.093 0.240 RESID 7 (S): N 116.584 116.584 116.079 0.505 RESID 7 (S): HA 4.292 4.292 4.185 0.107 RESID 7 (S): C 175.441 175.441 176.444 -1.003 RESID 7 (S): CA 57.681 57.681 61.414 -3.733 RESID 7 (S): CB 61.916 61.916 63.247 -1.331 RESID 7 (S): H 8.221 8.221 8.246 -0.025 RESID 8 (N): N 119.382 119.382 118.585 0.797 RESID 8 (N): HA 4.508 4.508 4.655 -0.147 RESID 8 (N): C 177.259 177.259 177.456 -0.197 RESID 8 (N): CA 55.284 55.284 56.408 -1.125 RESID 8 (N): CB 36.664 36.664 38.564 -1.900 RESID 8 (N): H 8.388 8.388 9.116 -0.728 RESID 9 (R): N 119.216 119.216 120.542 -1.326 RESID 9 (R): HA 3.865 3.865 4.142 -0.277 RESID 9 (R): C 176.817 176.817 178.054 -1.237 RESID 9 (R): CA 58.879 58.879 59.319 -0.440 RESID 9 (R): CB 31.310 31.310 30.295 1.015 RESID 9 (R): H 7.814 7.814 7.899 -0.085 RESID 10 (E): N 117.009 117.009 118.736 -1.727 RESID 10 (E): HA 3.833 3.833 4.152 -0.319 RESID 10 (E): C 179.475 179.475 178.961 0.514 RESID 10 (E): CA 58.800 58.800 58.681 0.119 RESID 10 (E): CB 28.993 28.993 29.171 -0.178 RESID 10 (E): H 7.959 7.959 8.059 -0.100 RESID 11 (L): N 119.956 119.956 121.671 -1.715 RESID 11 (L): HA 4.132 4.132 4.118 0.014 RESID 11 (L): C 178.096 178.096 178.259 -0.163 RESID 11 (L): CA 57.201 57.201 57.801 -0.600 RESID 11 (L): CB 39.918 39.918 42.164 -2.246 RESID 11 (L): H 7.806 7.806 8.246 -0.440 RESID 12 (V): N 117.702 117.702 118.590 -0.888 RESID 12 (V): HA 3.667 3.667 3.897 -0.230 RESID 12 (V): C 176.997 176.997 177.672 -0.675 RESID 12 (V): CA 67.088 67.088 65.975 1.113 RESID 12 (V): CB 30.968 30.968 32.246 -1.278 RESID 12 (V): H 7.690 7.690 8.133 -0.443 RESID 13 (V): N 116.390 116.390 115.446 0.944 RESID 13 (V): HA 3.779 3.779 3.858 -0.079 RESID 13 (V): C 178.416 178.416 177.457 0.959 RESID 13 (V): CA 65.912 65.912 65.320 0.592 RESID 13 (V): CB 28.593 28.593 30.914 -2.321 RESID 13 (V): H 8.238 8.238 7.376 0.862 RESID 14 (D): N 120.318 120.318 121.002 -0.684 RESID 14 (D): HA 3.872 3.872 4.517 -0.645 RESID 14 (D): C 177.040 177.040 178.108 -1.068 RESID 14 (D): CA 57.978 57.978 56.398 1.580 RESID 14 (D): CB 42.258 42.258 41.021 1.237 RESID 14 (D): H 7.954 7.954 7.682 0.272 RESID 15 (F): N 119.817 119.817 119.895 -0.078 RESID 15 (F): HA 4.150 4.150 4.114 0.036 RESID 15 (F): C 177.876 177.876 178.030 -0.154 RESID 15 (F): CA 62.475 62.475 61.519 0.956 RESID 15 (F): CB 38.582 38.582 38.653 -0.071 RESID 15 (F): H 8.293 8.293 8.348 -0.055 RESID 16 (L): N 116.294 116.294 119.440 -3.146 RESID 16 (L): HA 3.816 3.816 4.060 -0.244 RESID 16 (L): C 175.618 175.618 178.968 -3.350 RESID 16 (L): CA 57.578 57.578 58.488 -0.910 RESID 16 (L): CB 40.340 40.340 41.580 -1.240 RESID 16 (L): H 8.736 8.736 7.584 1.152 RESID 17 (S): N 113.580 113.580 114.728 -1.148 RESID 17 (S): HA 3.771 3.771 4.125 -0.354 RESID 17 (S): C 176.980 176.980 176.986 -0.006 RESID 17 (S): CA 61.654 61.654 61.578 0.076 RESID 17 (S): CB 60.854 60.854 63.173 -2.319 RESID 17 (S): H 8.352 8.352 7.944 0.408 RESID 18 (Y): N 124.508 124.508 122.790 1.718 RESID 18 (Y): HA 4.184 4.184 4.097 0.087 RESID 18 (Y): C 177.996 177.996 177.320 0.676 RESID 18 (Y): CA 59.279 59.279 61.996 -2.717 RESID 18 (Y): CB 36.345 36.345 38.623 -2.278 RESID 18 (Y): H 8.192 8.192 9.036 -0.844 RESID 19 (K): N 119.766 119.766 119.454 0.312 RESID 19 (K): HA 3.742 3.742 4.261 -0.519 RESID 19 (K): C 179.974 179.974 179.268 0.706 RESID 19 (K): CA 56.083 56.083 59.041 -2.958 RESID 19 (K): CB 28.650 28.650 32.815 -4.165 RESID 19 (K): H 8.224 8.224 7.943 0.281 RESID 20 (L): N 118.032 118.032 120.725 -2.693 RESID 20 (L): HA 3.968 3.968 4.258 -0.290 RESID 20 (L): C 179.654 179.654 178.921 0.733 RESID 20 (L): CA 57.978 57.978 58.107 -0.129 RESID 20 (L): CB 39.438 39.438 42.111 -2.672 RESID 20 (L): H 8.538 8.538 8.760 -0.222 RESID 21 (S): N 117.253 117.253 113.649 3.604 RESID 21 (S): HA 4.292 4.292 3.067 1.225 RESID 21 (S): C 178.356 178.356 176.444 1.912 RESID 21 (S): CA 60.375 60.375 60.432 -0.057 RESID 21 (S): CB 61.836 61.836 62.651 -0.815 RESID 21 (S): H 8.265 8.265 8.271 -0.006 RESID 22 (Q): N 122.555 122.555 118.151 4.404 RESID 22 (Q): HA 3.806 3.806 4.086 -0.280 RESID 22 (Q): C 176.997 176.997 176.990 0.007 RESID 22 (Q): CA 57.578 57.578 57.979 -0.401 RESID 22 (Q): CB 27.132 27.132 29.209 -2.077 RESID 22 (Q): H 7.614 7.614 7.543 0.071 RESID 23 (K): N 116.070 116.070 114.655 1.415 RESID 23 (K): HA 4.238 4.238 4.459 -0.221 RESID 23 (K): C 175.419 175.419 178.032 -2.613 RESID 23 (K): CA 52.943 52.943 57.498 -4.555 RESID 23 (K): CB 31.048 31.048 32.669 -1.621 RESID 23 (K): H 7.149 7.149 8.463 -1.314 RESID 24 (G): N 105.373 105.373 109.740 -4.367 RESID 24 (G): C 173.680 173.680 175.710 -2.030 RESID 24 (G): CA 44.313 44.313 47.548 -3.235 RESID 24 (G): H 7.510 7.510 8.506 -0.996 RESID 25 (Y): N 119.630 119.630 117.094 2.536 RESID 25 (Y): HA 4.447 4.447 4.925 -0.478 RESID 25 (Y): C 174.779 174.779 175.113 -0.334 RESID 25 (Y): CA 57.761 57.761 55.593 2.168 RESID 25 (Y): CB 39.301 39.301 38.134 1.167 RESID 25 (Y): H 7.811 7.811 8.424 -0.613 RESID 26 (S): N 115.692 115.692 114.564 1.128 RESID 26 (S): HA 4.184 4.184 4.408 -0.224 RESID 26 (S): C 173.860 173.860 175.109 -1.249 RESID 26 (S): CA 56.083 56.083 57.933 -1.850 RESID 26 (S): CB 63.275 63.275 64.149 -0.874 RESID 26 (S): H 8.465 8.465 8.162 0.303 RESID 27 (W): N 126.635 126.635 120.638 5.997 RESID 27 (W): HA 4.211 4.211 5.036 -0.825 RESID 27 (W): C 176.278 176.278 175.531 0.747 RESID 27 (W): CA 58.400 58.400 58.032 0.368 RESID 27 (W): CB 29.210 29.210 30.232 -1.022 RESID 27 (W): H 8.784 8.784 8.052 0.733 RESID 28 (S): N 113.615 113.615 114.846 -1.231 RESID 28 (S): HA 4.238 4.238 3.809 0.429 RESID 28 (S): C 177.719 177.719 175.707 2.012 RESID 28 (S): CA 58.640 58.640 59.722 -1.082 RESID 28 (S): CB 61.996 61.996 63.892 -1.896 RESID 28 (S): H 8.060 8.060 7.390 0.670 RESID 29 (Q): N 119.782 119.782 120.834 -1.052 RESID 29 (Q): HA 4.147 4.147 4.168 -0.021 RESID 29 (Q): C 179.435 179.435 177.342 2.093 RESID 29 (Q): CA 56.379 56.379 58.812 -2.433 RESID 29 (Q): CB 27.235 27.235 28.798 -1.563 RESID 29 (Q): H 7.335 7.335 8.329 -0.994 RESID 30 (F): N 114.022 114.022 118.688 -4.666 RESID 30 (F): HA 4.633 4.633 4.253 0.380 RESID 30 (F): C 175.141 175.141 177.393 -2.252 RESID 30 (F): CA 56.163 56.163 59.548 -3.385 RESID 30 (F): CB 37.840 37.840 38.978 -1.138 RESID 30 (F): H 6.758 6.758 8.321 -1.563 RESID 31 (S): N 114.591 114.591 112.819 1.772 RESID 31 (S): HA 4.238 4.238 4.305 -0.067 RESID 31 (S): C 173.660 173.660 173.697 -0.037 RESID 31 (S): CA 57.841 57.841 58.360 -0.519 RESID 31 (S): CB 63.275 63.275 61.383 1.892 RESID 31 (S): H 7.464 7.464 8.290 -0.826 RESID 32 (D): N 122.131 122.131 119.778 2.353 RESID 32 (D): HA 4.466 4.466 4.580 -0.114 RESID 32 (D): C 175.938 175.938 175.395 0.543 RESID 32 (D): CA 53.446 53.446 55.381 -1.935 RESID 32 (D): CB 39.701 39.701 42.182 -2.481 RESID 32 (D): H 8.223 8.223 7.762 0.461 RESID 33 (V): N 118.757 118.757 118.260 0.497 RESID 33 (V): HA 3.860 3.860 3.595 0.265 RESID 33 (V): C 176.001 176.001 175.417 0.584 RESID 33 (V): CA 61.574 61.574 63.555 -1.981 RESID 33 (V): CB 31.310 31.310 29.073 2.237 RESID 33 (V): H 7.819 7.819 7.781 0.038 RESID 34 (E): N 123.761 123.761 117.715 6.046 RESID 34 (E): HA 3.919 3.919 3.950 -0.031 RESID 34 (E): C 176.340 176.340 175.380 0.960 RESID 34 (E): CA 55.523 55.523 57.928 -2.405 RESID 34 (E): CB 28.993 28.993 28.797 0.196 RESID 34 (E): H 8.310 8.310 8.950 -0.640 RESID 35 (E): N 121.432 121.432 117.751 3.681 RESID 35 (E): HA 4.224 4.224 4.440 -0.216 RESID 35 (E): C 175.838 175.838 175.977 -0.139 RESID 35 (E): CA 56.163 56.163 56.722 -0.559 RESID 35 (E): CB 28.913 28.913 31.368 -2.455 RESID 35 (E): H 8.026 8.026 8.201 -0.175 RESID 36 (N): N 119.135 119.135 116.047 3.088 RESID 36 (N): HA 4.481 4.481 4.689 -0.208 RESID 36 (N): C 174.719 174.719 173.366 1.353 RESID 36 (N): CA 52.704 52.704 53.879 -1.175 RESID 36 (N): CB 37.680 37.680 40.255 -2.575 RESID 36 (N): H 8.364 8.364 8.448 -0.084 RESID 37 (R): N 121.686 121.686 117.348 4.338 RESID 37 (R): HA 4.410 4.410 4.525 -0.115 RESID 37 (R): C 176.158 176.158 174.356 1.802 RESID 37 (R): CA 55.261 55.261 55.861 -0.600 RESID 37 (R): CB 29.290 29.290 31.700 -2.410 RESID 37 (R): H 8.192 8.192 7.666 0.526 RESID 38 (T): N 115.736 115.736 114.426 1.310 RESID 38 (T): HA 4.206 4.206 4.304 -0.098 RESID 38 (T): C 174.120 174.120 173.568 0.552 RESID 38 (T): CA 61.254 61.254 62.514 -1.260 RESID 38 (T): CB 68.686 68.686 68.817 -0.131 RESID 38 (T): H 8.167 8.167 8.595 -0.428 RESID 39 (E): N 123.072 123.072 122.464 0.608 RESID 39 (E): HA 4.103 4.103 4.471 -0.368 RESID 39 (E): C 175.359 175.359 175.504 -0.145 RESID 39 (E): CA 55.341 55.341 57.268 -1.927 RESID 39 (E): CB 29.050 29.050 29.574 -0.524 RESID 39 (E): H 8.292 8.292 8.347 -0.055 RESID 40 (A): N 126.162 126.162 129.900 -3.738 RESID 40 (A): HA 4.169 4.169 4.782 -0.613 RESID 40 (A): CA 49.587 49.587 49.737 -0.150 RESID 40 (A): CB 16.824 16.824 20.057 -3.233 RESID 40 (A): H 8.253 8.253 8.239 0.014 RESID 42 (E): N 121.009 121.009 124.920 -3.911 RESID 42 (E): HA 4.049 4.049 4.309 -0.260 RESID 42 (E): C 176.857 176.857 176.920 -0.063 RESID 42 (E): CA 56.322 56.322 56.576 -0.254 RESID 42 (E): CB 29.233 29.233 30.009 -0.777 RESID 42 (E): H 8.447 8.447 8.450 -0.003 RESID 43 (G): N 110.039 110.039 111.530 -1.491 RESID 43 (G): C 174.180 174.180 174.623 -0.443 RESID 43 (G): CA 44.496 44.496 44.749 -0.253 RESID 43 (G): H 8.406 8.406 8.741 -0.335 RESID 44 (T): N 113.014 113.014 112.456 0.558 RESID 44 (T): HA 4.130 4.130 4.200 -0.070 RESID 44 (T): C 174.599 174.599 174.756 -0.157 RESID 44 (T): CA 61.174 61.174 61.839 -0.665 RESID 44 (T): CB 68.766 68.766 68.986 -0.219 RESID 44 (T): H 7.952 7.952 8.072 -0.120 RESID 45 (E): N 122.904 122.904 122.167 0.737 RESID 45 (E): HA 4.157 4.157 4.581 -0.424 RESID 45 (E): C 177.119 177.119 176.323 0.796 RESID 45 (E): CA 56.140 56.140 55.324 0.816 RESID 45 (E): CB 28.571 28.571 29.251 -0.680 RESID 45 (E): H 8.524 8.524 8.359 0.165 RESID 46 (S): N 115.236 115.236 118.535 -3.299 RESID 46 (S): HA 4.120 4.120 4.475 -0.355 RESID 46 (S): C 176.320 176.320 175.743 0.577 RESID 46 (S): CA 58.240 58.240 58.441 -0.202 RESID 46 (S): CB 62.236 62.236 63.429 -1.193 RESID 46 (S): H 8.053 8.053 8.502 -0.449 RESID 47 (E): N 122.899 122.899 121.708 1.191 RESID 47 (E): C 177.319 177.319 177.659 -0.340 RESID 47 (E): CA 56.882 56.882 58.383 -1.501 RESID 47 (E): CB 27.155 27.155 29.689 -2.534 RESID 47 (E): H 8.455 8.455 8.438 0.017 RESID 48 (M): N 119.852 119.852 116.064 3.788 RESID 48 (M): HA 4.076 4.076 5.035 -0.959 RESID 48 (M): C 176.280 176.280 176.081 0.199 RESID 48 (M): CA 55.204 55.204 54.807 0.397 RESID 48 (M): CB 28.993 28.993 31.346 -2.353 RESID 48 (M): H 8.112 8.112 7.857 0.255 RESID 49 (E): N 121.542 121.542 120.181 1.361 RESID 49 (E): HA 4.049 4.049 4.116 -0.067 RESID 49 (E): C 175.978 175.978 177.015 -1.037 RESID 49 (E): CA 55.843 55.843 58.230 -2.387 RESID 49 (E): CB 28.970 28.970 29.951 -0.981 RESID 49 (E): H 8.318 8.318 8.049 0.269 RESID 50 (T): N 117.711 117.711 112.729 4.982 RESID 50 (T): HA 4.400 4.400 4.490 -0.090 RESID 50 (T): CA 58.959 58.959 60.003 -1.044 RESID 50 (T): CB 68.606 68.606 69.116 -0.510 RESID 50 (T): H 8.161 8.161 7.634 0.527 RESID 52 (S): N 115.578 115.578 112.200 3.378 RESID 52 (S): HA 4.206 4.206 4.421 -0.215 RESID 52 (S): C 174.200 174.200 174.330 -0.130 RESID 52 (S): CA 57.818 57.818 58.704 -0.886 RESID 52 (S): CB 62.613 62.613 63.947 -1.334 RESID 52 (S): H 8.273 8.273 8.296 -0.023 RESID 53 (A): N 125.481 125.481 120.898 4.583 RESID 53 (A): HA 4.130 4.130 4.315 -0.185 RESID 53 (A): C 177.676 177.676 175.319 2.357 RESID 53 (A): CA 51.665 51.665 52.836 -1.171 RESID 53 (A): CB 17.783 17.783 19.788 -2.005 RESID 53 (A): H 8.198 8.198 7.586 0.612 RESID 54 (I): N 118.559 118.559 119.350 -0.791 RESID 54 (I): HA 4.002 4.002 4.306 -0.304 RESID 54 (I): C 175.861 175.861 174.610 1.251 RESID 54 (I): CA 61.494 61.494 60.779 0.715 RESID 54 (I): CB 37.304 37.304 38.822 -1.518 RESID 54 (I): H 7.931 7.931 7.962 -0.031 RESID 55 (N): N 121.305 121.305 119.053 2.252 RESID 55 (N): HA 4.603 4.603 4.502 0.101 RESID 55 (N): C 175.159 175.159 175.608 -0.449 RESID 55 (N): CA 52.646 52.646 53.737 -1.091 RESID 55 (N): CB 37.783 37.783 38.689 -0.906 RESID 55 (N): H 8.354 8.354 8.165 0.189 RESID 56 (G): N 108.575 108.575 109.990 -1.415 RESID 56 (G): C 173.083 173.083 173.756 -0.673 RESID 56 (G): CA 44.393 44.393 45.241 -0.848 RESID 56 (G): H 8.135 8.135 8.801 -0.666 RESID 57 (N): N 118.964 118.964 115.585 3.379 RESID 57 (N): HA 4.577 4.577 4.499 0.078 RESID 57 (N): CA 50.249 50.249 53.744 -3.495 RESID 57 (N): CB 36.824 36.824 37.241 -0.417 RESID 57 (N): H 8.023 8.023 8.324 -0.301 RESID 59 (S): N 114.705 114.705 111.697 3.008 RESID 59 (S): HA 4.130 4.130 4.235 -0.105 RESID 59 (S): C 174.182 174.182 174.280 -0.098 RESID 59 (S): CA 58.217 58.217 58.931 -0.714 RESID 59 (S): CB 62.133 62.133 62.865 -0.732 RESID 59 (S): H 8.199 8.199 8.011 0.188 RESID 60 (W): N 121.696 121.696 120.050 1.646 RESID 60 (W): HA 4.174 4.174 5.005 -0.831 RESID 60 (W): C 177.557 177.557 177.019 0.538 RESID 60 (W): CA 56.482 56.482 55.069 1.413 RESID 60 (W): CB 28.274 28.274 28.557 -0.283 RESID 60 (W): H 7.732 7.732 8.079 -0.347 RESID 61 (H): N 126.461 126.461 119.055 7.406 RESID 61 (H): HA 4.094 4.094 4.537 -0.443 RESID 61 (H): C 177.557 177.557 175.860 1.697 RESID 61 (H): CA 56.379 56.379 58.113 -1.734 RESID 61 (H): CB 30.032 30.032 30.279 -0.247 RESID 61 (H): H 7.869 7.869 8.394 -0.525 RESID 62 (L): N 122.899 122.899 118.385 4.514 RESID 62 (L): HA 4.262 4.262 4.412 -0.150 RESID 62 (L): C 176.717 176.717 176.494 0.223 RESID 62 (L): CA 53.982 53.982 54.907 -0.925 RESID 62 (L): CB 40.477 40.477 43.001 -2.524 RESID 62 (L): H 7.804 7.804 8.079 -0.275 RESID 63 (A): N 123.773 123.773 121.676 2.097 RESID 63 (A): HA 4.049 4.049 4.058 -0.009 RESID 63 (A): C 179.954 179.954 176.675 3.279 RESID 63 (A): CA 51.448 51.448 53.236 -1.788 RESID 63 (A): CB 17.383 17.383 18.585 -1.202 RESID 63 (A): H 8.087 8.087 8.300 -0.213 RESID 64 (D): N 118.510 118.510 117.513 0.997 RESID 64 (D): HA 4.080 4.080 4.637 -0.557 RESID 64 (D): C 175.601 175.601 175.224 0.377 RESID 64 (D): CA 53.366 53.366 53.663 -0.297 RESID 64 (D): CB 39.941 39.941 40.436 -0.495 RESID 64 (D): H 8.091 8.091 8.424 -0.333 RESID 65 (S): N 116.189 116.189 116.077 0.112 RESID 65 (S): HA 4.576 4.576 4.877 -0.301 RESID 65 (S): CA 55.443 55.443 56.112 -0.669 RESID 65 (S): CB 62.396 62.396 64.407 -2.011 RESID 65 (S): H 7.978 7.978 7.800 0.178 RESID 67 (A): N 123.399 123.399 122.442 0.957 RESID 67 (A): HA 4.200 4.200 4.105 0.095 RESID 67 (A): C 177.579 177.579 178.263 -0.684 RESID 67 (A): CA 51.528 51.528 53.756 -2.228 RESID 67 (A): CB 17.566 17.566 18.674 -1.108 RESID 67 (A): H 8.173 8.173 8.154 0.019 RESID 68 (V): N 118.835 118.835 112.155 6.680 RESID 68 (V): HA 3.798 3.798 4.173 -0.375 RESID 68 (V): CA 61.037 61.037 63.379 -2.342 RESID 68 (V): CB 31.310 31.310 32.788 -1.478 RESID 68 (V): H 7.927 7.927 7.877 0.050 RESID 69 (N): N 121.197 121.197 119.145 2.052 RESID 69 (N): HA 4.026 4.026 4.717 -0.691 RESID 69 (N): C 175.399 175.399 175.101 0.298 RESID 69 (N): CA 52.726 52.726 53.850 -1.124 RESID 69 (N): CB 37.783 37.783 39.214 -1.431 RESID 69 (N): H 8.353 8.353 8.350 0.003 RESID 70 (G): N 109.223 109.223 108.628 0.595 RESID 70 (G): C 177.057 177.057 173.257 3.800 RESID 70 (G): CA 44.553 44.553 45.014 -0.461 RESID 70 (G): H 8.248 8.248 8.313 -0.065 RESID 71 (A): N 123.297 123.297 124.704 -1.407 RESID 71 (A): HA 4.187 4.187 4.550 -0.363 RESID 71 (A): C 175.459 175.459 176.580 -1.121 RESID 71 (A): CA 51.767 51.767 51.906 -0.139 RESID 71 (A): CB 17.543 17.543 19.641 -2.098 RESID 71 (A): H 8.065 8.065 7.892 0.173 RESID 72 (T): N 112.143 112.143 114.950 -2.807 RESID 72 (T): HA 4.228 4.228 4.595 -0.367 RESID 72 (T): C 174.999 174.999 174.341 0.658 RESID 72 (T): CA 61.094 61.094 61.794 -0.700 RESID 72 (T): CB 68.766 68.766 69.689 -0.923 RESID 72 (T): H 8.024 8.024 8.001 0.023 RESID 73 (G): N 110.365 110.365 110.341 0.024 RESID 73 (G): C 177.297 177.297 175.130 2.167 RESID 73 (G): CA 44.473 44.473 45.135 -0.662 RESID 73 (G): H 8.235 8.235 8.484 -0.249 RESID 74 (H): N 117.513 117.513 118.790 -1.277 RESID 74 (H): HA 3.771 3.771 4.622 -0.851 RESID 74 (H): C 177.539 177.539 175.934 1.605 RESID 74 (H): CA 58.959 58.959 56.578 2.381 RESID 74 (H): CB 27.155 27.155 30.378 -3.224 RESID 74 (H): H 7.853 7.853 8.348 -0.495 RESID 75 (S): N 116.469 116.469 112.591 3.878 RESID 75 (S): HA 4.184 4.184 4.206 -0.022 RESID 75 (S): C 174.442 174.442 174.979 -0.537 RESID 75 (S): CA 59.998 59.998 58.544 1.454 RESID 75 (S): CB 62.156 62.156 62.898 -0.742 RESID 75 (S): H 8.171 8.171 8.505 -0.334 RESID 76 (S): N 117.508 117.508 115.084 2.424 RESID 76 (S): HA 4.400 4.400 4.208 0.192 RESID 76 (S): C 176.360 176.360 174.308 2.052 RESID 76 (S): CA 60.398 60.398 60.028 0.370 RESID 76 (S): CB 61.676 61.676 63.597 -1.921 RESID 76 (S): H 8.267 8.267 8.477 -0.210 RESID 77 (S): N 116.826 116.826 116.501 0.325 RESID 77 (S): HA 4.428 4.428 4.565 -0.137 RESID 77 (S): C 174.420 174.420 173.204 1.216 RESID 77 (S): CA 58.160 58.160 58.292 -0.132 RESID 77 (S): CB 62.156 62.156 63.881 -1.725 RESID 77 (S): H 8.221 8.221 8.016 0.205 RESID 78 (L): N 123.344 123.344 126.733 -3.389 RESID 78 (L): HA 4.187 4.187 4.643 -0.456 RESID 78 (L): C 176.960 176.960 175.832 1.128 RESID 78 (L): CA 54.484 54.484 55.821 -1.337 RESID 78 (L): CB 40.877 40.877 43.608 -2.732 RESID 78 (L): H 8.124 8.124 8.539 -0.415 RESID 79 (D): N 120.233 120.233 127.546 -7.313 RESID 79 (D): HA 4.187 4.187 4.804 -0.617 RESID 79 (D): C 175.698 175.698 175.592 0.106 RESID 79 (D): CA 53.685 53.685 53.827 -0.142 RESID 79 (D): CB 40.260 40.260 41.172 -0.912 RESID 79 (D): H 8.085 8.085 8.682 -0.597 RESID 80 (A): N 124.162 124.162 123.106 1.056 RESID 80 (A): HA 4.243 4.243 4.438 -0.195 RESID 80 (A): C 174.240 174.240 177.289 -3.049 RESID 80 (A): CA 51.745 51.745 51.629 0.116 RESID 80 (A): CB 17.783 17.783 19.660 -1.877 RESID 80 (A): H 8.021 8.021 8.048 -0.027 RESID 81 (R): N 118.969 118.969 120.447 -1.478 RESID 81 (R): HA 3.784 3.784 4.420 -0.636 RESID 81 (R): C 175.961 175.961 174.863 1.098 RESID 81 (R): CA 60.398 60.398 55.620 4.778 RESID 81 (R): CB 31.390 31.390 29.978 1.412 RESID 81 (R): H 7.982 7.982 8.361 -0.379 RESID 82 (E): N 121.244 121.244 120.568 0.676 RESID 82 (E): HA 4.133 4.133 4.635 -0.502 RESID 82 (E): C 175.858 175.858 175.073 0.785 RESID 82 (E): CA 55.843 55.843 55.605 0.237 RESID 82 (E): CB 28.993 28.993 31.141 -2.148 RESID 82 (E): H 8.269 8.269 8.148 0.121 RESID 83 (V): N 122.640 122.640 123.019 -0.379 RESID 83 (V): HA 4.076 4.076 4.362 -0.285 RESID 83 (V): C 176.340 176.340 175.918 0.422 RESID 83 (V): CA 61.197 61.197 61.292 -0.095 RESID 83 (V): CB 29.392 29.392 33.550 -4.158 RESID 83 (V): H 8.659 8.659 8.269 0.390 RESID 84 (I): N 125.570 125.570 127.483 -1.913 RESID 84 (I): HA 3.953 3.953 4.591 -0.638 RESID 84 (I): CA 57.738 57.738 57.372 0.366 RESID 84 (I): CB 37.121 37.121 40.288 -3.167 RESID 84 (I): H 8.296 8.296 8.262 0.034 RESID 86 (M): N 121.775 121.775 118.323 3.452 RESID 86 (M): HA 4.130 4.130 4.282 -0.152 RESID 86 (M): C 174.882 174.882 177.677 -2.795 RESID 86 (M): CA 55.580 55.580 57.259 -1.679 RESID 86 (M): CB 28.890 28.890 31.921 -3.031 RESID 86 (M): H 8.269 8.269 8.091 0.178 RESID 87 (A): N 124.741 124.741 119.624 5.117 RESID 87 (A): HA 4.160 4.160 4.183 -0.023 RESID 87 (A): CA 49.850 49.850 53.522 -3.672 RESID 87 (A): CB 17.566 17.566 19.556 -1.990 RESID 87 (A): H 8.091 8.091 7.857 0.234 RESID 88 (A): N 121.374 121.374 120.083 1.291 RESID 88 (A): HA 4.150 4.150 3.956 0.194 RESID 88 (A): C 180.916 180.916 178.763 2.153 RESID 88 (A): CA 52.407 52.407 54.778 -2.371 RESID 88 (A): CB 17.463 17.463 16.736 0.727 RESID 88 (A): H 7.953 7.953 8.092 -0.139 RESID 89 (V): N 119.344 119.344 117.251 2.093 RESID 89 (V): HA 3.999 3.999 3.813 0.186 RESID 89 (V): C 176.857 176.857 177.462 -0.605 RESID 89 (V): CA 61.836 61.836 65.341 -3.505 RESID 89 (V): CB 31.071 31.071 31.077 -0.006 RESID 89 (V): H 8.157 8.157 8.080 0.077 RESID 90 (K): N 121.264 121.264 120.337 0.927 RESID 90 (K): HA 4.147 4.147 3.842 0.305 RESID 90 (K): C 175.099 175.099 177.577 -2.478 RESID 90 (K): CA 56.083 56.083 58.927 -2.844 RESID 90 (K): CB 28.913 28.913 32.160 -3.247 RESID 90 (K): H 8.521 8.521 7.496 1.025 RESID 91 (Q): N 115.895 115.895 116.705 -0.810 RESID 91 (Q): HA 4.214 4.214 4.261 -0.047 RESID 91 (Q): C 173.740 173.740 176.864 -3.124 RESID 91 (Q): CA 57.921 57.921 56.982 0.939 RESID 91 (Q): CB 27.235 27.235 29.782 -2.547 RESID 91 (Q): H 7.979 7.979 7.447 0.532 RESID 92 (A): N 119.501 119.501 124.190 -4.689 RESID 92 (A): HA 3.999 3.999 3.530 0.469 RESID 92 (A): C 179.537 179.537 178.243 1.294 RESID 92 (A): CA 54.245 54.245 55.121 -0.876 RESID 92 (A): CB 16.767 16.767 18.084 -1.317 RESID 92 (A): H 7.669 7.669 8.196 -0.527 RESID 93 (L): N 120.335 120.335 119.300 1.035 RESID 93 (L): HA 4.103 4.103 3.769 0.334 RESID 93 (L): C 179.075 179.075 178.444 0.631 RESID 93 (L): CA 57.921 57.921 56.949 0.972 RESID 93 (L): CB 40.557 40.557 41.867 -1.310 RESID 93 (L): H 8.563 8.563 7.732 0.831 RESID 94 (R): N 118.445 118.445 120.166 -1.721 RESID 94 (R): HA 4.057 4.057 4.087 -0.030 RESID 94 (R): C 178.396 178.396 178.135 0.261 RESID 94 (R): CA 59.736 59.736 59.553 0.183 RESID 94 (R): CB 28.091 28.091 29.627 -1.536 RESID 94 (R): H 8.052 8.052 7.562 0.490 RESID 95 (E): N 115.889 115.889 119.019 -3.130 RESID 95 (E): HA 3.968 3.968 4.104 -0.136 RESID 95 (E): C 179.794 179.794 178.494 1.300 RESID 95 (E): CA 58.217 58.217 59.134 -0.917 RESID 95 (E): CB 28.091 28.091 29.250 -1.159 RESID 95 (E): H 7.747 7.747 8.108 -0.361 RESID 96 (A): N 122.893 122.893 120.575 2.318 RESID 96 (A): HA 3.972 3.972 4.111 -0.139 RESID 96 (A): C 181.473 181.473 179.632 1.841 RESID 96 (A): CA 54.302 54.302 54.651 -0.350 RESID 96 (A): CB 17.703 17.703 18.472 -0.769 RESID 96 (A): H 8.838 8.838 7.722 1.116 RESID 97 (G): N 108.575 108.575 106.271 2.304 RESID 97 (G): C 174.999 174.999 175.855 -0.856 RESID 97 (G): CA 45.991 45.991 46.592 -0.601 RESID 97 (G): H 9.110 9.110 8.289 0.821 RESID 98 (D): N 122.205 122.205 122.995 -0.790 RESID 98 (D): HA 4.265 4.265 4.552 -0.287 RESID 98 (D): C 178.715 178.715 178.447 0.268 RESID 98 (D): CA 57.019 57.019 56.887 0.132 RESID 98 (D): CB 38.479 38.479 40.505 -2.026 RESID 98 (D): H 8.110 8.110 8.521 -0.411 RESID 99 (E): N 120.012 120.012 118.976 1.036 RESID 99 (E): HA 4.169 4.169 4.018 0.151 RESID 99 (E): C 177.259 177.259 177.316 -0.057 RESID 99 (E): CA 55.044 55.044 58.689 -3.645 RESID 99 (E): CB 28.491 28.491 29.584 -1.093 RESID 99 (E): H 8.116 8.116 7.809 0.307 RESID 100 (F): N 120.345 120.345 116.242 4.103 RESID 100 (F): HA 4.080 4.080 4.648 -0.568 RESID 100 (F): C 178.618 178.618 177.161 1.457 RESID 100 (F): CA 56.802 56.802 58.764 -1.962 RESID 100 (F): CB 32.908 32.908 40.209 -7.301 RESID 100 (F): H 8.511 8.511 7.523 0.988 RESID 101 (E): N 117.432 117.432 121.764 -4.332 RESID 101 (E): HA 3.838 3.838 4.021 -0.183 RESID 101 (E): C 177.339 177.339 178.198 -0.859 RESID 101 (E): CA 57.601 57.601 59.869 -2.268 RESID 101 (E): CB 28.593 28.593 30.087 -1.494 RESID 101 (E): H 7.999 7.999 8.788 -0.789 RESID 102 (L): N 116.750 116.750 119.032 -2.282 RESID 102 (L): HA 4.013 4.013 4.252 -0.239 RESID 102 (L): CA 56.083 56.083 55.350 0.733 RESID 102 (L): CB 39.781 39.781 41.127 -1.346 RESID 102 (L): H 7.370 7.370 7.923 -0.553 RESID 103 (R): N 115.832 115.832 118.620 -2.788 RESID 103 (R): HA 4.238 4.238 4.051 0.187 RESID 103 (R): C 176.937 176.937 177.763 -0.826 RESID 103 (R): CA 58.217 58.217 58.971 -0.754 RESID 103 (R): CB 31.150 31.150 30.506 0.644 RESID 103 (R): H 7.456 7.456 8.081 -0.625 RESID 104 (Y): N 119.040 119.040 114.466 4.574 RESID 104 (Y): C 174.962 174.962 174.717 0.245 RESID 104 (Y): CA 55.204 55.204 58.094 -2.890 RESID 104 (Y): CB 35.466 35.466 40.285 -4.819 RESID 104 (Y): H 7.913 7.913 7.732 0.181 RESID 105 (R): N 119.463 119.463 121.369 -1.906 RESID 105 (R): HA 3.760 3.760 4.046 -0.286 RESID 105 (R): C 175.778 175.778 175.748 0.030 RESID 105 (R): CA 57.921 57.921 56.888 1.033 RESID 105 (R): CB 27.794 27.794 28.851 -1.057 RESID 105 (R): H 7.262 7.262 7.746 -0.484 RESID 106 (R): N 118.980 118.980 121.231 -2.251 RESID 106 (R): HA 4.022 4.022 4.160 -0.138 RESID 106 (R): C 177.257 177.257 175.522 1.735 RESID 106 (R): CA 52.943 52.943 56.018 -3.075 RESID 106 (R): CB 27.554 27.554 29.234 -1.680 RESID 106 (R): H 8.446 8.446 8.074 0.372 RESID 107 (A): N 121.800 121.800 123.257 -1.457 RESID 107 (A): HA 3.986 3.986 4.074 -0.088 RESID 107 (A): C 175.701 175.701 178.056 -2.355 RESID 107 (A): CA 54.644 54.644 53.934 0.710 RESID 107 (A): CB 17.063 17.063 18.871 -1.808 RESID 107 (A): H 7.809 7.809 7.247 0.562 RESID 108 (F): N 121.709 121.709 116.884 4.825 RESID 108 (F): HA 4.076 4.076 4.533 -0.457 RESID 108 (F): C 174.982 174.982 174.331 0.651 RESID 108 (F): CA 57.042 57.042 57.304 -0.262 RESID 108 (F): CB 39.838 39.838 39.353 0.485 RESID 108 (F): H 8.402 8.402 8.103 0.299 RESID 109 (S): N 114.597 114.597 117.881 -3.284 RESID 109 (S): HA 4.280 4.280 4.473 -0.193 RESID 109 (S): C 175.421 175.421 174.376 1.045 RESID 109 (S): CA 55.044 55.044 57.255 -2.211 RESID 109 (S): H 7.816 7.816 7.925 -0.109 RESID 110 (D): N 119.945 119.945 121.451 -1.506 RESID 110 (D): HA 4.469 4.469 4.453 0.016 RESID 110 (D): C 178.196 178.196 177.746 0.450 RESID 110 (D): CA 55.980 55.980 57.036 -1.056 RESID 110 (D): CB 37.840 37.840 40.505 -2.666 RESID 110 (D): H 8.390 8.390 8.669 -0.279 RESID 111 (L): N 120.751 120.751 120.419 0.332 RESID 111 (L): HA 3.914 3.914 4.160 -0.246 RESID 111 (L): C 177.157 177.157 178.004 -0.847 RESID 111 (L): CA 57.099 57.099 56.925 0.174 RESID 111 (L): CB 40.797 40.797 40.657 0.140 RESID 111 (L): H 7.757 7.757 7.793 -0.036 RESID 112 (T): N 109.408 109.408 111.145 -1.737 RESID 112 (T): HA 4.113 4.113 3.887 0.226 RESID 112 (T): C 177.157 177.157 176.228 0.929 RESID 112 (T): CA 64.690 64.690 65.751 -1.061 RESID 112 (T): CB 67.407 67.407 68.509 -1.102 RESID 112 (T): H 8.330 8.330 7.723 0.607 RESID 113 (S): N 115.882 115.882 115.241 0.641 RESID 113 (S): HA 4.157 4.157 4.304 -0.147 RESID 113 (S): C 175.319 175.319 176.924 -1.605 RESID 113 (S): CA 59.736 59.736 59.751 -0.015 RESID 113 (S): CB 62.213 62.213 63.321 -1.108 RESID 113 (S): H 7.634 7.634 7.706 -0.072 RESID 114 (Q): N 118.527 118.527 121.449 -2.922 RESID 114 (Q): HA 3.914 3.914 4.109 -0.195 RESID 114 (Q): C 175.978 175.978 176.454 -0.476 RESID 114 (Q): CA 56.459 56.459 57.983 -1.524 RESID 114 (Q): CB 28.011 28.011 29.173 -1.162 RESID 114 (Q): H 7.624 7.624 7.416 0.208 RESID 115 (L): N 118.246 118.246 116.799 1.447 RESID 115 (L): HA 3.919 3.919 4.634 -0.715 RESID 115 (L): C 176.198 176.198 176.192 0.006 RESID 115 (L): CA 54.804 54.804 53.275 1.529 RESID 115 (L): CB 42.555 42.555 42.305 0.250 RESID 115 (L): H 7.401 7.401 8.073 -0.672 RESID 116 (H): N 119.870 119.870 121.702 -1.832 RESID 116 (H): HA 4.174 4.174 4.455 -0.281 RESID 116 (H): C 174.122 174.122 175.333 -1.211 RESID 116 (H): CA 56.379 56.379 55.279 1.100 RESID 116 (H): CB 28.251 28.251 27.954 0.297 RESID 116 (H): H 8.156 8.156 7.734 0.422 RESID 117 (I): N 122.249 122.249 117.008 5.241 RESID 117 (I): HA 4.013 4.013 4.175 -0.162 RESID 117 (I): C 175.998 175.998 175.560 0.438 RESID 117 (I): CA 60.717 60.717 61.955 -1.238 RESID 117 (I): CB 37.224 37.224 38.724 -1.500 RESID 117 (I): H 8.660 8.660 7.985 0.675 RESID 118 (T): N 115.162 115.162 113.314 1.848 RESID 118 (T): HA 4.173 4.173 4.741 -0.568 RESID 118 (T): CA 57.921 57.921 58.208 -0.287 RESID 118 (T): CB 63.434 63.434 69.787 -6.353 RESID 118 (T): H 8.261 8.261 7.937 0.324 RESID 120 (G): N 109.554 109.554 111.599 -2.045 RESID 120 (G): C 179.814 179.814 173.278 6.536 RESID 120 (G): CA 44.393 44.393 46.007 -1.614 RESID 120 (G): H 8.425 8.425 8.014 0.411 RESID 121 (T): N 113.221 113.221 117.583 -4.362 RESID 121 (T): HA 4.173 4.173 4.636 -0.463 RESID 121 (T): C 178.096 178.096 175.081 3.015 RESID 121 (T): CA 58.777 58.777 60.317 -1.540 RESID 121 (T): CB 63.994 63.994 68.474 -4.480 RESID 121 (T): H 7.823 7.823 8.370 -0.547 RESID 122 (A): N 121.987 121.987 126.829 -4.842 RESID 122 (A): HA 4.026 4.026 4.183 -0.157 RESID 122 (A): C 177.397 177.397 176.983 0.414 RESID 122 (A): CA 52.624 52.624 51.661 0.963 RESID 122 (A): CB 18.525 18.525 16.908 1.617 RESID 122 (A): H 7.953 7.953 8.745 -0.792 RESID 123 (Y): N 120.998 120.998 118.749 2.249 RESID 123 (Y): HA 4.670 4.670 3.970 0.700 RESID 123 (Y): C 176.060 176.060 177.230 -1.170 RESID 123 (Y): CA 60.055 60.055 60.785 -0.730 RESID 123 (Y): CB 36.482 36.482 37.515 -1.033 RESID 123 (Y): H 8.743 8.743 8.390 0.353 RESID 124 (Q): N 115.100 115.100 118.848 -3.748 RESID 124 (Q): HA 3.838 3.838 3.799 0.039 RESID 124 (Q): C 178.098 178.098 178.075 0.023 RESID 124 (Q): CA 58.640 58.640 58.098 0.542 RESID 124 (Q): CB 26.516 26.516 27.492 -0.976 RESID 124 (Q): H 8.449 8.449 7.721 0.728 RESID 125 (S): N 114.084 114.084 116.060 -1.976 RESID 125 (S): HA 4.106 4.106 4.153 -0.047 RESID 125 (S): C 179.557 179.557 176.411 3.146 RESID 125 (S): CA 61.357 61.357 61.245 0.112 RESID 125 (S): CB 61.357 61.357 62.879 -1.522 RESID 125 (S): H 7.258 7.258 7.256 0.002 RESID 126 (F): N 113.299 113.299 122.390 -9.091 RESID 126 (F): HA 4.455 4.455 4.139 0.316 RESID 126 (F): C 174.879 174.879 177.087 -2.208 RESID 126 (F): CA 61.117 61.117 61.094 0.023 RESID 126 (F): CB 37.703 37.703 39.264 -1.561 RESID 126 (F): H 6.608 6.608 8.008 -1.400 RESID 127 (E): N 119.452 119.452 118.993 0.459 RESID 127 (E): HA 3.704 3.704 3.890 -0.186 RESID 127 (E): C 176.857 176.857 178.282 -1.425 RESID 127 (E): CA 58.058 58.058 59.442 -1.384 RESID 127 (E): CB 28.890 28.890 29.483 -0.593 RESID 127 (E): H 8.552 8.552 8.052 0.500 RESID 128 (Q): N 114.660 114.660 119.724 -5.064 RESID 128 (Q): HA 3.760 3.760 4.081 -0.321 RESID 128 (Q): C 178.356 178.356 178.371 -0.015 RESID 128 (Q): CA 58.080 58.080 58.751 -0.671 RESID 128 (Q): CB 26.995 26.995 28.491 -1.496 RESID 128 (Q): H 7.508 7.508 7.338 0.170 RESID 129 (V): N 118.145 118.145 119.636 -1.491 RESID 129 (V): HA 3.593 3.593 3.584 0.009 RESID 129 (V): C 177.756 177.756 177.690 0.066 RESID 129 (V): CA 65.090 65.090 66.007 -0.917 RESID 129 (V): CB 30.249 30.249 31.690 -1.441 RESID 129 (V): H 7.031 7.031 7.613 -0.582 RESID 130 (V): N 119.575 119.575 119.076 0.499 RESID 130 (V): HA 3.742 3.742 3.449 0.293 RESID 130 (V): C 177.559 177.559 177.758 -0.199 RESID 130 (V): CA 59.096 59.096 65.846 -6.750 RESID 130 (V): CB 29.472 29.472 30.523 -1.051 RESID 130 (V): H 7.848 7.848 7.211 0.637 RESID 131 (N): N 117.238 117.238 118.706 -1.468 RESID 131 (N): HA 4.187 4.187 4.617 -0.430 RESID 131 (N): C 178.775 178.775 177.900 0.875 RESID 131 (N): CA 54.644 54.644 56.278 -1.634 RESID 131 (N): CB 36.265 36.265 38.737 -2.472 RESID 131 (N): H 8.375 8.375 8.401 -0.026 RESID 132 (E): N 118.509 118.509 119.996 -1.487 RESID 132 (E): HA 3.806 3.806 4.125 -0.319 RESID 132 (E): C 179.097 179.097 178.673 0.424 RESID 132 (E): CA 57.978 57.978 58.793 -0.815 RESID 132 (E): CB 27.372 27.372 29.607 -2.235 RESID 132 (E): H 7.244 7.244 8.115 -0.871 RESID 133 (L): N 120.883 120.883 119.374 1.509 RESID 133 (L): HA 3.878 3.878 4.009 -0.131 RESID 133 (L): C 178.016 178.016 178.419 -0.403 RESID 133 (L): CA 56.802 56.802 57.563 -0.761 RESID 133 (L): CB 39.781 39.781 41.819 -2.038 RESID 133 (L): H 7.456 7.456 7.740 -0.284 RESID 134 (F): N 113.000 113.000 116.924 -3.924 RESID 134 (F): HA 4.292 4.292 4.328 -0.036 RESID 134 (F): C 176.258 176.258 176.817 -0.559 RESID 134 (F): CA 56.539 56.539 59.209 -2.670 RESID 134 (F): CB 37.863 37.863 40.114 -2.251 RESID 134 (F): H 6.935 6.935 8.073 -1.138 RESID 135 (R): N 123.730 123.730 119.971 3.759 RESID 135 (R): HA 3.751 3.751 3.778 -0.027 RESID 135 (R): C 176.957 176.957 177.903 -0.946 RESID 135 (R): CA 58.937 58.937 58.405 0.532 RESID 135 (R): CB 28.011 28.011 29.837 -1.827 RESID 135 (R): H 7.141 7.141 7.600 -0.459 RESID 136 (D): N 116.640 116.640 117.772 -1.132 RESID 136 (D): HA 4.651 4.651 4.384 0.267 RESID 136 (D): C 175.339 175.339 175.592 -0.253 RESID 136 (D): CA 53.343 53.343 55.196 -1.853 RESID 136 (D): CB 39.598 39.598 41.587 -1.989 RESID 136 (D): H 8.632 8.632 7.658 0.974 RESID 137 (G): N 108.518 108.518 105.800 2.718 RESID 137 (G): C 172.324 172.324 173.081 -0.757 RESID 137 (G): CA 42.795 42.795 44.057 -1.262 RESID 137 (G): H 7.475 7.475 7.006 0.469 RESID 138 (V): N 120.611 120.611 121.122 -0.511 RESID 138 (V): HA 4.243 4.243 4.213 0.030 RESID 138 (V): C 174.160 174.160 174.097 0.063 RESID 138 (V): CA 61.893 61.893 59.534 2.359 RESID 138 (V): CB 30.808 30.808 31.301 -0.493 RESID 138 (V): H 8.180 8.180 7.929 0.251 RESID 139 (N): N 115.573 115.573 122.184 -6.611 RESID 139 (N): HA 3.878 3.878 4.566 -0.688 RESID 139 (N): C 174.959 174.959 176.562 -1.603 RESID 139 (N): CA 51.025 51.025 53.464 -2.439 RESID 139 (N): CB 38.639 38.639 39.885 -1.246 RESID 139 (N): H 6.261 6.261 7.505 -1.244 RESID 140 (W): N 118.270 118.270 120.696 -2.426 RESID 140 (W): HA 4.521 4.521 4.596 -0.075 RESID 140 (W): C 177.976 177.976 178.508 -0.532 RESID 140 (W): CA 60.135 60.135 59.792 0.343 RESID 140 (W): CB 29.609 29.609 28.551 1.058 RESID 140 (W): H 8.410 8.410 8.617 -0.207 RESID 141 (G): N 106.190 106.190 106.259 -0.069 RESID 141 (G): C 177.297 177.297 176.416 0.881 RESID 141 (G): CA 46.471 46.471 46.252 0.219 RESID 141 (G): H 8.505 8.505 8.548 -0.043 RESID 142 (R): N 121.325 121.325 122.319 -0.994 RESID 142 (R): HA 4.076 4.076 4.312 -0.236 RESID 142 (R): C 177.457 177.457 178.251 -0.794 RESID 142 (R): CA 57.498 57.498 58.246 -0.748 RESID 142 (R): CB 29.609 29.609 30.367 -0.758 RESID 142 (R): H 8.105 8.105 7.533 0.572 RESID 143 (I): N 120.921 120.921 120.793 0.128 RESID 143 (I): HA 3.834 3.834 3.991 -0.157 RESID 143 (I): C 177.399 177.399 177.100 0.299 RESID 143 (I): CA 65.889 65.889 64.671 1.218 RESID 143 (I): CB 35.603 35.603 38.552 -2.949 RESID 143 (I): H 7.702 7.702 8.624 -0.922 RESID 144 (V): N 120.613 120.613 118.675 1.938 RESID 144 (V): HA 3.941 3.941 3.744 0.197 RESID 144 (V): C 177.557 177.557 176.828 0.729 RESID 144 (V): CA 67.088 67.088 65.002 2.085 RESID 144 (V): CB 30.089 30.089 32.020 -1.931 RESID 144 (V): H 8.220 8.220 7.640 0.580 RESID 145 (A): N 121.207 121.207 122.333 -1.126 RESID 145 (A): HA 3.834 3.834 3.892 -0.058 RESID 145 (A): C 177.999 177.999 178.921 -0.922 RESID 145 (A): CA 54.062 54.062 54.437 -0.375 RESID 145 (A): CB 16.983 16.983 18.004 -1.021 RESID 145 (A): H 7.543 7.543 7.512 0.031 RESID 146 (F): N 119.256 119.256 119.385 -0.129 RESID 146 (F): HA 4.643 4.643 4.317 0.326 RESID 146 (F): C 177.299 177.299 176.526 0.773 RESID 146 (F): CA 59.918 59.918 59.782 0.135 RESID 146 (F): CB 37.863 37.863 39.118 -1.255 RESID 146 (F): H 7.996 7.996 7.956 0.040 RESID 147 (F): N 119.810 119.810 118.633 1.177 RESID 147 (F): HA 3.816 3.816 4.002 -0.186 RESID 147 (F): C 177.399 177.399 176.922 0.477 RESID 147 (F): CA 59.119 59.119 59.581 -0.463 RESID 147 (F): CB 39.438 39.438 38.300 1.137 RESID 147 (F): H 7.832 7.832 7.712 0.120 RESID 148 (S): N 114.707 114.707 115.685 -0.978 RESID 148 (S): HA 4.057 4.057 3.782 0.275 RESID 148 (S): C 177.357 177.357 176.171 1.186 RESID 148 (S): CA 63.115 63.115 61.230 1.885 RESID 148 (S): CB 61.893 61.893 62.561 -0.668 RESID 148 (S): H 8.416 8.416 7.429 0.987 RESID 149 (F): N 124.318 124.318 119.374 4.944 RESID 149 (F): HA 3.872 3.872 4.438 -0.566 RESID 149 (F): C 176.338 176.338 178.300 -1.962 RESID 149 (F): CA 59.336 59.336 58.980 0.356 RESID 149 (F): CB 37.281 37.281 37.937 -0.656 RESID 149 (F): H 9.065 9.065 7.314 1.751 RESID 150 (G): N 105.894 105.894 106.869 -0.975 RESID 150 (G): C 176.398 176.398 175.946 0.452 RESID 150 (G): CA 47.030 47.030 46.406 0.624 RESID 150 (G): H 7.932 7.932 8.082 -0.150 RESID 151 (G): N 107.425 107.425 108.199 -0.774 RESID 151 (G): C 174.300 174.300 175.477 -1.177 RESID 151 (G): CA 46.950 46.950 45.168 1.782 RESID 151 (G): H 8.799 8.799 8.121 0.678 RESID 152 (A): N 124.398 124.398 123.056 1.342 RESID 152 (A): HA 3.945 3.945 4.463 -0.518 RESID 152 (A): C 177.636 177.636 177.723 -0.087 RESID 152 (A): CA 54.142 54.142 53.782 0.360 RESID 152 (A): CB 17.063 17.063 18.857 -1.794 RESID 152 (A): H 8.219 8.219 8.153 0.066 RESID 153 (L): N 118.881 118.881 119.344 -0.463 RESID 153 (L): HA 4.049 4.049 4.607 -0.558 RESID 153 (L): C 179.937 179.937 178.279 1.658 RESID 153 (L): CA 55.204 55.204 57.272 -2.068 RESID 153 (L): CB 40.660 40.660 43.056 -2.396 RESID 153 (L): H 8.148 8.148 7.857 0.291 RESID 154 (C): N 118.887 118.887 117.431 1.456 RESID 154 (C): HA 4.106 4.106 4.318 -0.212 RESID 154 (C): CA 63.674 63.674 61.221 2.453 RESID 154 (C): CB 25.237 25.237 25.933 -0.696 RESID 154 (C): H 8.063 8.063 7.978 0.085 RESID 155 (V): N 118.739 118.739 120.217 -1.478 RESID 155 (V): HA 3.797 3.797 3.724 0.073 RESID 155 (V): C 177.137 177.137 177.589 -0.452 RESID 155 (V): CA 66.129 66.129 65.963 0.166 RESID 155 (V): CB 30.728 30.728 30.984 -0.256 RESID 155 (V): H 8.020 8.020 7.873 0.147 RESID 156 (E): N 118.953 118.953 120.409 -1.456 RESID 156 (E): HA 3.853 3.853 4.032 -0.179 RESID 156 (E): C 178.036 178.036 179.208 -1.172 RESID 156 (E): CA 58.138 58.138 59.353 -1.215 RESID 156 (E): CB 27.452 27.452 29.720 -2.268 RESID 156 (E): H 8.053 8.053 8.210 -0.157 RESID 157 (S): N 113.391 113.391 116.808 -3.417 RESID 157 (S): C 175.299 175.299 176.913 -1.614 RESID 157 (S): CA 62.373 62.373 61.906 0.467 RESID 157 (S): CB 60.854 60.854 62.881 -2.027 RESID 157 (S): H 7.629 7.629 7.623 0.006 RESID 158 (V): N 120.560 120.560 122.340 -1.780 RESID 158 (V): HA 3.704 3.704 3.761 -0.057 RESID 158 (V): C 179.255 179.255 177.959 1.296 RESID 158 (V): CA 65.729 65.729 66.916 -1.188 RESID 158 (V): CB 29.609 29.609 31.365 -1.756 RESID 158 (V): H 7.347 7.347 8.656 -1.309 RESID 159 (D): N 122.842 122.842 116.571 6.271 RESID 159 (D): HA 4.130 4.130 4.529 -0.399 RESID 159 (D): C 177.696 177.696 176.620 1.076 RESID 159 (D): CA 56.619 56.619 55.288 1.331 RESID 159 (D): CB 39.918 39.918 40.711 -0.792 RESID 159 (D): H 8.291 8.291 7.703 0.588 RESID 160 (K): N 115.755 115.755 117.380 -1.625 RESID 160 (K): HA 4.184 4.184 4.344 -0.160 RESID 160 (K): C 174.839 174.839 177.318 -2.479 RESID 160 (K): CA 55.101 55.101 57.139 -2.038 RESID 160 (K): CB 30.488 30.488 33.510 -3.022 RESID 160 (K): H 7.548 7.548 7.398 0.150 RESID 161 (E): N 113.992 113.992 114.434 -0.442 RESID 161 (E): HA 3.751 3.751 4.303 -0.552 RESID 161 (E): C 175.781 175.781 176.059 -0.278 RESID 161 (E): CA 56.779 56.779 57.049 -0.270 RESID 161 (E): CB 25.054 25.054 31.005 -5.951 RESID 161 (E): H 7.846 7.846 8.083 -0.237 RESID 162 (M): N 118.893 118.893 115.062 3.831 RESID 162 (M): HA 3.941 3.941 3.819 0.122 RESID 162 (M): C 176.597 176.597 175.813 0.784 RESID 162 (M): CA 52.646 52.646 59.766 -7.120 RESID 162 (M): CB 30.488 30.488 30.356 0.132 RESID 162 (M): H 8.412 8.412 8.890 -0.478 RESID 163 (Q): N 119.335 119.335 120.176 -0.841 RESID 163 (Q): HA 3.797 3.797 4.047 -0.250 RESID 163 (Q): C 177.397 177.397 177.324 0.073 RESID 163 (Q): CA 59.176 59.176 58.307 0.869 RESID 163 (Q): CB 26.093 26.093 28.135 -2.042 RESID 163 (Q): H 8.614 8.614 8.211 0.403 RESID 164 (V): N 116.963 116.963 118.197 -1.234 RESID 164 (V): HA 3.806 3.806 3.856 -0.050 RESID 164 (V): C 175.459 175.459 175.697 -0.238 RESID 164 (V): CA 62.852 62.852 64.432 -1.580 RESID 164 (V): CB 30.089 30.089 31.699 -1.610 RESID 164 (V): H 7.918 7.918 8.027 -0.109 RESID 165 (L): N 117.136 117.136 115.284 1.852 RESID 165 (L): HA 3.825 3.825 4.513 -0.688 RESID 165 (L): C 174.579 174.579 178.565 -3.986 RESID 165 (L): CA 55.683 55.683 55.842 -0.159 RESID 165 (L): CB 39.678 39.678 43.876 -4.198 RESID 165 (L): H 7.734 7.734 7.969 -0.235 RESID 166 (V): N 119.429 119.429 121.439 -2.010 RESID 166 (V): HA 3.724 3.724 3.544 0.180 RESID 166 (V): C 176.817 176.817 177.664 -0.847 RESID 166 (V): CA 66.848 66.848 67.346 -0.498 RESID 166 (V): CB 29.370 29.370 30.784 -1.414 RESID 166 (V): H 7.330 7.330 8.566 -1.236 RESID 167 (S): N 110.701 110.701 114.375 -3.674 RESID 167 (S): C 176.737 176.737 176.700 0.037 RESID 167 (S): CA 60.215 60.215 61.144 -0.929 RESID 167 (S): CB 61.654 61.654 62.781 -1.127 RESID 167 (S): H 8.124 8.124 7.812 0.312 RESID 168 (R): N 122.947 122.947 121.405 1.542 RESID 168 (R): HA 3.686 3.686 3.928 -0.242 RESID 168 (R): C 175.439 175.439 178.426 -2.987 RESID 168 (R): CA 57.898 57.898 58.547 -0.649 RESID 168 (R): CB 28.011 28.011 29.936 -1.925 RESID 168 (R): H 6.597 6.597 7.726 -1.129 RESID 169 (I): N 118.197 118.197 120.468 -2.271 RESID 169 (I): HA 4.057 4.057 2.944 1.113 RESID 169 (I): C 177.779 177.779 177.849 -0.070 RESID 169 (I): CA 64.131 64.131 65.007 -0.876 RESID 169 (I): CB 36.961 36.961 37.714 -0.753 RESID 169 (I): H 7.931 7.931 8.178 -0.247 RESID 170 (A): N 119.181 119.181 121.305 -2.124 RESID 170 (A): HA 4.076 4.076 4.119 -0.043 RESID 170 (A): C 179.195 179.195 179.112 0.083 RESID 170 (A): CA 53.902 53.902 54.952 -1.050 RESID 170 (A): CB 16.824 16.824 18.280 -1.456 RESID 170 (A): H 7.644 7.644 7.858 -0.214 RESID 171 (A): N 120.392 120.392 122.198 -1.806 RESID 171 (A): HA 3.968 3.968 4.027 -0.059 RESID 171 (A): C 180.833 180.833 179.378 1.455 RESID 171 (A): CA 54.142 54.142 54.915 -0.773 RESID 171 (A): CB 16.504 16.504 18.034 -1.530 RESID 171 (A): H 7.251 7.251 7.697 -0.446 RESID 172 (W): N 121.353 121.353 116.706 4.647 RESID 172 (W): HA 4.466 4.466 4.391 0.075 RESID 172 (W): C 178.136 178.136 179.175 -1.039 RESID 172 (W): CA 57.019 57.019 59.785 -2.766 RESID 172 (W): CB 27.292 27.292 29.381 -2.089 RESID 172 (W): H 8.942 8.942 8.369 0.573 RESID 173 (M): N 117.231 117.231 119.013 -1.782 RESID 173 (M): HA 4.130 4.130 4.493 -0.363 RESID 173 (M): C 176.158 176.158 178.208 -2.050 RESID 173 (M): CA 60.238 60.238 59.623 0.615 RESID 173 (M): CB 28.833 28.833 32.799 -3.966 RESID 173 (M): H 8.850 8.850 7.794 1.056 RESID 174 (A): N 120.883 120.883 122.102 -1.219 RESID 174 (A): HA 4.057 4.057 4.140 -0.083 RESID 174 (A): C 178.875 178.875 179.605 -0.730 RESID 174 (A): CA 54.861 54.861 55.607 -0.746 RESID 174 (A): CB 16.687 16.687 18.168 -1.481 RESID 174 (A): H 8.179 8.179 8.824 -0.645 RESID 175 (T): N 116.606 116.606 114.211 2.395 RESID 175 (T): HA 4.057 4.057 4.056 0.001 RESID 175 (T): C 174.782 174.782 176.268 -1.486 RESID 175 (T): CA 66.209 66.209 66.783 -0.574 RESID 175 (T): CB 68.046 68.046 69.141 -1.095 RESID 175 (T): H 8.533 8.533 8.414 0.119 RESID 176 (Y): N 123.299 123.299 121.955 1.344 RESID 176 (Y): HA 4.130 4.130 4.372 -0.242 RESID 176 (Y): C 179.255 179.255 177.259 1.996 RESID 176 (Y): CA 62.373 62.373 61.333 1.040 RESID 176 (Y): CB 37.863 37.863 38.467 -0.604 RESID 176 (Y): H 8.839 8.839 7.844 0.995 RESID 177 (L): N 119.582 119.582 120.777 -1.195 RESID 177 (L): HA 3.723 3.723 3.962 -0.239 RESID 177 (L): C 177.979 177.979 178.544 -0.565 RESID 177 (L): CA 58.457 58.457 58.937 -0.480 RESID 177 (L): CB 41.276 41.276 42.287 -1.011 RESID 177 (L): H 8.762 8.762 8.823 -0.061 RESID 178 (N): N 117.329 117.329 115.434 1.895 RESID 178 (N): HA 4.224 4.224 4.476 -0.252 RESID 178 (N): C 176.021 176.021 177.496 -1.475 RESID 178 (N): CA 55.843 55.843 55.677 0.166 RESID 178 (N): CB 38.103 38.103 38.564 -0.461 RESID 178 (N): H 8.343 8.343 7.980 0.363 RESID 179 (D): N 115.272 115.272 118.855 -3.583 RESID 179 (D): HA 4.689 4.689 4.208 0.481 RESID 179 (D): C 177.557 177.557 176.976 0.581 RESID 179 (D): CA 55.900 55.900 56.718 -0.818 RESID 179 (D): CB 39.279 39.279 40.780 -1.501 RESID 179 (D): H 8.440 8.440 7.742 0.698 RESID 180 (H): N 111.652 111.652 112.720 -1.068 RESID 180 (H): HA 4.319 4.319 4.763 -0.444 RESID 180 (H): C 175.479 175.479 176.598 -1.119 RESID 180 (H): CA 55.421 55.421 56.298 -0.877 RESID 180 (H): CB 29.609 29.609 32.569 -2.959 RESID 180 (H): H 8.095 8.095 7.398 0.697 RESID 181 (L): N 116.951 116.951 122.395 -5.444 RESID 181 (L): HA 4.346 4.346 4.545 -0.199 RESID 181 (L): C 176.160 176.160 178.122 -1.962 RESID 181 (L): CA 55.021 55.021 56.512 -1.491 RESID 181 (L): CB 41.756 41.756 42.157 -0.401 RESID 181 (L): H 7.203 7.203 8.150 -0.947 RESID 182 (E): N 121.444 121.444 121.134 0.310 RESID 182 (E): HA 4.020 4.020 4.275 -0.255 RESID 182 (E): CA 61.014 61.014 61.957 -0.943 RESID 182 (E): CB 25.956 25.956 28.088 -2.132 RESID 182 (E): H 8.584 8.584 8.254 0.330 RESID 184 (W): N 117.788 117.788 119.531 -1.743 RESID 184 (W): C 179.217 179.217 178.801 0.416 RESID 184 (W): CA 65.672 65.672 60.806 4.866 RESID 184 (W): CB 29.073 29.073 29.512 -0.438 RESID 184 (W): H 7.065 7.065 7.395 -0.330 RESID 185 (I): N 121.986 121.986 118.445 3.541 RESID 185 (I): HA 3.909 3.909 3.600 0.309 RESID 185 (I): C 178.655 178.655 177.819 0.836 RESID 185 (I): CA 65.272 65.272 65.789 -0.517 RESID 185 (I): CB 35.945 35.945 37.671 -1.726 RESID 185 (I): H 8.397 8.397 8.904 -0.507 RESID 186 (Q): N 116.438 116.438 120.186 -3.748 RESID 186 (Q): HA 3.834 3.834 3.276 0.558 RESID 186 (Q): C 179.035 179.035 178.084 0.951 RESID 186 (Q): CA 57.818 57.818 59.360 -1.542 RESID 186 (Q): CB 26.813 26.813 28.540 -1.727 RESID 186 (Q): H 8.363 8.363 7.756 0.607 RESID 187 (E): N 118.723 118.723 116.197 2.526 RESID 187 (E): HA 3.914 3.914 4.224 -0.310 RESID 187 (E): C 176.458 176.458 178.302 -1.844 RESID 187 (E): CA 57.019 57.019 57.772 -0.752 RESID 187 (E): CB 28.411 28.411 29.847 -1.436 RESID 187 (E): H 7.507 7.507 7.995 -0.488 RESID 188 (N): N 116.679 116.679 117.780 -1.101 RESID 188 (N): HA 4.292 4.292 4.807 -0.515 RESID 188 (N): C 173.620 173.620 177.790 -4.170 RESID 188 (N): CA 52.863 52.863 54.917 -2.054 RESID 188 (N): CB 36.721 36.721 39.013 -2.292 RESID 188 (N): H 7.090 7.090 8.265 -1.175 RESID 189 (G): N 104.897 104.897 107.012 -2.115 RESID 189 (G): C 175.658 175.658 174.932 0.726 RESID 189 (G): CA 44.792 44.792 45.270 -0.478 RESID 189 (G): H 7.339 7.339 8.157 -0.818 RESID 190 (G): N 108.267 108.267 108.823 -0.556 RESID 190 (G): C 173.021 173.021 175.760 -2.739 RESID 190 (G): CA 43.354 43.354 44.771 -1.417 RESID 190 (G): H 8.454 8.454 7.741 0.713 RESID 191 (W): N 118.009 118.009 124.871 -6.862 RESID 191 (W): HA 4.319 4.319 4.369 -0.050 RESID 191 (W): C 178.136 178.136 177.394 0.742 RESID 191 (W): CA 59.416 59.416 60.614 -1.198 RESID 191 (W): CB 28.650 28.650 29.237 -0.587 RESID 191 (W): H 8.684 8.684 8.115 0.569 RESID 192 (D): N 117.348 117.348 117.801 -0.453 RESID 192 (D): HA 4.243 4.243 4.619 -0.376 RESID 192 (D): C 179.058 179.058 178.345 0.713 RESID 192 (D): CA 56.859 56.859 57.611 -0.752 RESID 192 (D): CB 39.279 39.279 40.657 -1.378 RESID 192 (D): H 8.843 8.843 8.918 -0.075 RESID 193 (T): N 116.159 116.159 118.084 -1.925 RESID 193 (T): HA 4.373 4.373 4.140 0.233 RESID 193 (T): C 174.979 174.979 176.480 -1.501 RESID 193 (T): CA 65.649 65.649 66.155 -0.506 RESID 193 (T): CB 67.327 67.327 68.953 -1.626 RESID 193 (T): H 7.442 7.442 7.775 -0.333 RESID 194 (F): N 121.832 121.832 122.269 -0.437 RESID 194 (F): HA 4.280 4.280 4.374 -0.094 RESID 194 (F): C 176.418 176.418 177.449 -1.031 RESID 194 (F): CA 61.014 61.014 61.614 -0.599 RESID 194 (F): CB 36.881 36.881 39.116 -2.235 RESID 194 (F): H 6.528 6.528 8.962 -2.434 RESID 195 (V): N 117.028 117.028 119.768 -2.740 RESID 195 (V): HA 3.724 3.724 3.766 -0.042 RESID 195 (V): C 178.078 178.078 178.055 0.023 RESID 195 (V): CA 65.752 65.752 66.618 -0.866 RESID 195 (V): CB 30.488 30.488 31.250 -0.762 RESID 195 (V): H 7.765 7.765 8.200 -0.435 RESID 196 (E): N 120.188 120.188 119.408 0.780 RESID 196 (E): HA 3.968 3.968 4.145 -0.177 RESID 196 (E): C 177.976 177.976 179.588 -1.612 RESID 196 (E): CA 58.320 58.320 59.427 -1.107 RESID 196 (E): CB 28.673 28.673 29.736 -1.063 RESID 196 (E): H 7.489 7.489 8.428 -0.939 RESID 197 (L): N 117.167 117.167 121.019 -3.852 RESID 197 (L): HA 3.833 3.833 4.147 -0.314 RESID 197 (L): C 178.376 178.376 177.533 0.843 RESID 197 (L): CA 55.900 55.900 57.596 -1.696 RESID 197 (L): CB 42.395 42.395 42.771 -0.376 RESID 197 (L): H 7.585 7.585 7.924 -0.339 RESID 198 (Y): N 115.527 115.527 116.825 -1.298 RESID 198 (Y): HA 4.184 4.184 4.511 -0.327 RESID 198 (Y): C 176.577 176.577 175.199 1.378 RESID 198 (Y): CA 58.377 58.377 58.367 0.010 RESID 198 (Y): CB 37.521 37.521 38.601 -1.080 RESID 198 (Y): H 8.076 8.076 8.213 -0.137 RESID 199 (G): N 108.390 108.390 107.047 1.343 RESID 199 (G): C 173.640 173.640 174.066 -0.426 RESID 199 (G): CA 44.553 44.553 45.772 -1.219 RESID 199 (G): H 8.051 8.051 7.507 0.544 RESID 200 (N): N 118.395 118.395 118.975 -0.580 RESID 200 (N): HA 4.484 4.484 4.932 -0.448 RESID 200 (N): C 175.081 175.081 174.595 0.486 RESID 200 (N): CA 52.784 52.784 52.992 -0.208 RESID 200 (N): CB 37.441 37.441 39.297 -1.856 RESID 200 (N): H 8.334 8.334 8.367 -0.033 RESID 201 (N): N 118.832 118.832 114.874 3.958 RESID 201 (N): HA 4.540 4.540 4.747 -0.207 RESID 201 (N): C 175.239 175.239 174.693 0.546 RESID 201 (N): CA 55.660 55.660 53.552 2.108 RESID 201 (N): CB 37.441 37.441 38.706 -1.264 RESID 201 (N): H 8.368 8.368 8.000 0.368 RESID 202 (A): N 123.342 123.342 121.713 1.629 RESID 202 (A): HA 4.243 4.243 4.167 0.076 RESID 202 (A): C 178.056 178.056 177.215 0.841 RESID 202 (A): CA 52.384 52.384 54.238 -1.854 RESID 202 (A): CB 17.543 17.543 19.280 -1.737 RESID 202 (A): H 8.096 8.096 8.062 0.034 RESID 203 (A): N 121.662 121.662 116.895 4.767 RESID 203 (A): HA 4.076 4.076 4.196 -0.120 RESID 203 (A): C 178.056 178.056 177.222 0.834 RESID 203 (A): CA 52.224 52.224 52.737 -0.513 RESID 203 (A): CB 17.303 17.303 18.632 -1.329 RESID 203 (A): H 8.056 8.056 7.956 0.100 RESID 204 (A): N 122.194 122.194 122.311 -0.117 RESID 204 (A): HA 3.968 3.968 4.267 -0.299 RESID 204 (A): C 178.516 178.516 178.080 0.436 RESID 204 (A): CA 52.384 52.384 52.730 -0.346 RESID 204 (A): CB 17.303 17.303 19.194 -1.891 RESID 204 (A): H 7.958 7.958 8.348 -0.390 RESID 205 (E): N 118.602 118.602 116.803 1.799 RESID 205 (E): HA 3.995 3.995 3.905 0.090 RESID 205 (E): C 177.137 177.137 175.616 1.521 RESID 205 (E): CA 56.699 56.699 56.753 -0.054 RESID 205 (E): CB 28.411 28.411 28.670 -0.259 RESID 205 (E): H 8.206 8.206 8.640 -0.434 RESID 206 (S): N 115.357 115.357 110.851 4.506 RESID 206 (S): HA 4.184 4.184 4.007 0.177 RESID 206 (S): C 174.719 174.719 175.073 -0.354 RESID 206 (S): CA 58.377 58.377 59.094 -0.717 RESID 206 (S): CB 62.373 62.373 62.702 -0.329 RESID 206 (S): H 8.052 8.052 8.524 -0.472 RESID 207 (R): N 121.838 121.838 119.822 2.016 RESID 207 (R): HA 4.157 4.157 3.959 0.198 RESID 207 (R): C 175.978 175.978 178.289 -2.311 RESID 207 (R): CA 55.740 55.740 58.629 -2.889 RESID 207 (R): CB 28.571 28.571 30.176 -1.605 RESID 207 (R): H 8.007 8.007 8.244 -0.237 RESID 208 (K): N 121.204 121.204 118.442 2.762 RESID 208 (K): HA 4.211 4.211 4.126 0.085 RESID 208 (K): C 177.157 177.157 177.464 -0.307 RESID 208 (K): CA 56.220 56.220 57.181 -0.961 RESID 208 (K): CB 31.128 31.128 32.564 -1.436 RESID 208 (K): H 8.178 8.178 7.954 0.224 RESID 209 (G): N 109.526 109.526 108.669 0.857 RESID 209 (G): C 173.900 173.900 174.935 -1.035 RESID 209 (G): CA 44.553 44.553 45.320 -0.767 RESID 209 (G): H 8.347 8.347 7.913 0.434 RESID 210 (Q): N 119.207 119.207 120.972 -1.765 RESID 210 (Q): HA 4.157 4.157 3.972 0.185 RESID 210 (Q): C 176.877 176.877 176.192 0.685 RESID 210 (Q): CA 55.101 55.101 58.322 -3.221 RESID 210 (Q): CB 28.011 28.011 28.919 -0.909 RESID 210 (Q): H 8.060 8.060 8.633 -0.573 RESID 211 (E): N 121.114 121.114 117.721 3.393 RESID 211 (E): HA 4.187 4.187 4.374 -0.187 RESID 211 (E): C 175.741 175.741 176.124 -0.383 RESID 211 (E): CA 56.300 56.300 56.663 -0.363 RESID 211 (E): CB 28.913 28.913 30.183 -1.270 RESID 211 (E): H 8.519 8.519 8.617 -0.098 N HA C CA CB H RESID 4 (M): -0.201 -0.232 1.588 1.345 -1.945 1.376 RESID 5 (S): 2.245 0.135 1.083 -1.033 0.132 0.625 RESID 6 (Q): 6.825 0.254 0.650 -0.211 1.534 0.240 RESID 7 (S): 0.505 0.107 -1.003 -3.733 -1.331 -0.025 RESID 8 (N): 0.797 -0.147 -0.197 -1.125 -1.900 -0.728 RESID 9 (R): -1.326 -0.277 -1.237 -0.440 1.015 -0.085 RESID 10 (E): -1.727 -0.319 0.514 0.119 -0.178 -0.100 RESID 11 (L): -1.715 0.014 -0.163 -0.600 -2.246 -0.440 RESID 12 (V): -0.888 -0.230 -0.675 1.113 -1.278 -0.443 RESID 13 (V): 0.944 -0.079 0.959 0.592 -2.321 0.862 RESID 14 (D): -0.684 -0.645 -1.068 1.580 1.237 0.272 RESID 15 (F): -0.078 0.036 -0.154 0.956 -0.071 -0.055 RESID 16 (L): -3.146 -0.244 -3.350 -0.910 -1.240 1.152 RESID 17 (S): -1.148 -0.354 -0.006 0.076 -2.319 0.408 RESID 18 (Y): 1.718 0.087 0.676 -2.717 -2.278 -0.844 RESID 19 (K): 0.312 -0.519 0.706 -2.958 -4.165 0.281 RESID 20 (L): -2.693 -0.290 0.733 -0.129 -2.672 -0.222 RESID 21 (S): 3.604 1.225 1.912 -0.057 -0.815 -0.006 RESID 22 (Q): 4.404 -0.280 0.007 -0.401 -2.077 0.071 RESID 23 (K): 1.415 -0.221 -2.613 -4.555 -1.621 -1.314 RESID 24 (G): -4.367 ----- -2.030 -3.235 ----- -0.996 RESID 25 (Y): 2.536 -0.478 -0.334 2.168 1.167 -0.613 RESID 26 (S): 1.128 -0.224 -1.249 -1.850 -0.874 0.303 RESID 27 (W): 5.997 -0.825 0.747 0.368 -1.022 0.733 RESID 28 (S): -1.231 0.429 2.012 -1.082 -1.896 0.670 RESID 29 (Q): -1.052 -0.021 2.093 -2.433 -1.563 -0.994 RESID 30 (F): -4.666 0.380 -2.252 -3.385 -1.138 -1.563 RESID 31 (S): 1.772 -0.067 -0.037 -0.519 1.892 -0.826 RESID 32 (D): 2.353 -0.114 0.543 -1.935 -2.481 0.461 RESID 33 (V): 0.497 0.265 0.584 -1.981 2.237 0.038 RESID 34 (E): 6.046 -0.031 0.960 -2.405 0.196 -0.640 RESID 35 (E): 3.681 -0.216 -0.139 -0.559 -2.455 -0.175 RESID 36 (N): 3.088 -0.208 1.353 -1.175 -2.575 -0.084 RESID 37 (R): 4.338 -0.115 1.802 -0.600 -2.410 0.526 RESID 38 (T): 1.310 -0.098 0.552 -1.260 -0.131 -0.428 RESID 39 (E): 0.608 -0.368 -0.145 -1.927 -0.524 -0.055 RESID 40 (A): -3.738 -0.613 ----- -0.150 -3.233 0.014 RESID 42 (E): -3.911 -0.260 -0.063 -0.254 -0.777 -0.003 RESID 43 (G): -1.491 ----- -0.443 -0.253 ----- -0.335 RESID 44 (T): 0.558 -0.070 -0.157 -0.665 -0.219 -0.120 RESID 45 (E): 0.737 -0.424 0.796 0.816 -0.680 0.165 RESID 46 (S): -3.299 -0.355 0.577 -0.202 -1.193 -0.449 RESID 47 (E): 1.191 ----- -0.340 -1.501 -2.534 0.017 RESID 48 (M): 3.788 -0.959 0.199 0.397 -2.353 0.255 RESID 49 (E): 1.361 -0.067 -1.037 -2.387 -0.981 0.269 RESID 50 (T): 4.982 -0.090 ----- -1.044 -0.510 0.527 RESID 52 (S): 3.378 -0.215 -0.130 -0.886 -1.334 -0.023 RESID 53 (A): 4.583 -0.185 2.357 -1.171 -2.005 0.612 RESID 54 (I): -0.791 -0.304 1.251 0.715 -1.518 -0.031 RESID 55 (N): 2.252 0.101 -0.449 -1.091 -0.906 0.189 RESID 56 (G): -1.415 ----- -0.673 -0.848 ----- -0.666 RESID 57 (N): 3.379 0.078 ----- -3.495 -0.417 -0.301 RESID 59 (S): 3.008 -0.105 -0.098 -0.714 -0.732 0.188 RESID 60 (W): 1.646 -0.831 0.538 1.413 -0.283 -0.347 RESID 61 (H): 7.406 -0.443 1.697 -1.734 -0.247 -0.525 RESID 62 (L): 4.514 -0.150 0.223 -0.925 -2.524 -0.275 RESID 63 (A): 2.097 -0.009 3.279 -1.788 -1.202 -0.213 RESID 64 (D): 0.997 -0.557 0.377 -0.297 -0.495 -0.333 RESID 65 (S): 0.112 -0.301 ----- -0.669 -2.011 0.178 RESID 67 (A): 0.957 0.095 -0.684 -2.228 -1.108 0.019 RESID 68 (V): 6.680 -0.375 ----- -2.342 -1.478 0.050 RESID 69 (N): 2.052 -0.691 0.298 -1.124 -1.431 0.003 RESID 70 (G): 0.595 ----- 3.800 -0.461 ----- -0.065 RESID 71 (A): -1.407 -0.363 -1.121 -0.139 -2.098 0.173 RESID 72 (T): -2.807 -0.367 0.658 -0.700 -0.923 0.023 RESID 73 (G): 0.024 ----- 2.167 -0.662 ----- -0.249 RESID 74 (H): -1.277 -0.851 1.605 2.381 -3.224 -0.495 RESID 75 (S): 3.878 -0.022 -0.537 1.454 -0.742 -0.334 RESID 76 (S): 2.424 0.192 2.052 0.370 -1.921 -0.210 RESID 77 (S): 0.325 -0.137 1.216 -0.132 -1.725 0.205 RESID 78 (L): -3.389 -0.456 1.128 -1.337 -2.732 -0.415 RESID 79 (D): -7.313 -0.617 0.106 -0.142 -0.912 -0.597 RESID 80 (A): 1.056 -0.195 -3.049 0.116 -1.877 -0.027 RESID 81 (R): -1.478 -0.636 1.098 4.778 1.412 -0.379 RESID 82 (E): 0.676 -0.502 0.785 0.237 -2.148 0.121 RESID 83 (V): -0.379 -0.285 0.422 -0.095 -4.158 0.390 RESID 84 (I): -1.913 -0.638 ----- 0.366 -3.167 0.034 RESID 86 (M): 3.452 -0.152 -2.795 -1.679 -3.031 0.178 RESID 87 (A): 5.117 -0.023 ----- -3.672 -1.990 0.234 RESID 88 (A): 1.291 0.194 2.153 -2.371 0.727 -0.139 RESID 89 (V): 2.093 0.186 -0.605 -3.505 -0.006 0.077 RESID 90 (K): 0.927 0.305 -2.478 -2.844 -3.247 1.025 RESID 91 (Q): -0.810 -0.047 -3.124 0.939 -2.547 0.532 RESID 92 (A): -4.689 0.469 1.294 -0.876 -1.317 -0.527 RESID 93 (L): 1.035 0.334 0.631 0.972 -1.310 0.831 RESID 94 (R): -1.721 -0.030 0.261 0.183 -1.536 0.490 RESID 95 (E): -3.130 -0.136 1.300 -0.917 -1.159 -0.361 RESID 96 (A): 2.318 -0.139 1.841 -0.350 -0.769 1.116 RESID 97 (G): 2.304 ----- -0.856 -0.601 ----- 0.821 RESID 98 (D): -0.790 -0.287 0.268 0.132 -2.026 -0.411 RESID 99 (E): 1.036 0.151 -0.057 -3.645 -1.093 0.307 RESID 100 (F): 4.103 -0.568 1.457 -1.962 -7.301 0.988 RESID 101 (E): -4.332 -0.183 -0.859 -2.268 -1.494 -0.789 RESID 102 (L): -2.282 -0.239 ----- 0.733 -1.346 -0.553 RESID 103 (R): -2.788 0.187 -0.826 -0.754 0.644 -0.625 RESID 104 (Y): 4.574 ----- 0.245 -2.890 -4.819 0.181 RESID 105 (R): -1.906 -0.286 0.030 1.033 -1.057 -0.484 RESID 106 (R): -2.251 -0.138 1.735 -3.075 -1.680 0.372 RESID 107 (A): -1.457 -0.088 -2.355 0.710 -1.808 0.562 RESID 108 (F): 4.825 -0.457 0.651 -0.262 0.485 0.299 RESID 109 (S): -3.284 -0.193 1.045 -2.211 ----- -0.109 RESID 110 (D): -1.506 0.016 0.450 -1.056 -2.666 -0.279 RESID 111 (L): 0.332 -0.246 -0.847 0.174 0.140 -0.036 RESID 112 (T): -1.737 0.226 0.929 -1.061 -1.102 0.607 RESID 113 (S): 0.641 -0.147 -1.605 -0.015 -1.108 -0.072 RESID 114 (Q): -2.922 -0.195 -0.476 -1.524 -1.162 0.208 RESID 115 (L): 1.447 -0.715 0.006 1.529 0.250 -0.672 RESID 116 (H): -1.832 -0.281 -1.211 1.100 0.297 0.422 RESID 117 (I): 5.241 -0.162 0.438 -1.238 -1.500 0.675 RESID 118 (T): 1.848 -0.568 ----- -0.287 -6.353 0.324 RESID 120 (G): -2.045 ----- 6.536 -1.614 ----- 0.411 RESID 121 (T): -4.362 -0.463 3.015 -1.540 -4.480 -0.547 RESID 122 (A): -4.842 -0.157 0.414 0.963 1.617 -0.792 RESID 123 (Y): 2.249 0.700 -1.170 -0.730 -1.033 0.353 RESID 124 (Q): -3.748 0.039 0.023 0.542 -0.976 0.728 RESID 125 (S): -1.976 -0.047 3.146 0.112 -1.522 0.002 RESID 126 (F): -9.091 0.316 -2.208 0.023 -1.561 -1.400 RESID 127 (E): 0.459 -0.186 -1.425 -1.384 -0.593 0.500 RESID 128 (Q): -5.064 -0.321 -0.015 -0.671 -1.496 0.170 RESID 129 (V): -1.491 0.009 0.066 -0.917 -1.441 -0.582 RESID 130 (V): 0.499 0.293 -0.199 -6.750 -1.051 0.637 RESID 131 (N): -1.468 -0.430 0.875 -1.634 -2.472 -0.026 RESID 132 (E): -1.487 -0.319 0.424 -0.815 -2.235 -0.871 RESID 133 (L): 1.509 -0.131 -0.403 -0.761 -2.038 -0.284 RESID 134 (F): -3.924 -0.036 -0.559 -2.670 -2.251 -1.138 RESID 135 (R): 3.759 -0.027 -0.946 0.532 -1.827 -0.459 RESID 136 (D): -1.132 0.267 -0.253 -1.853 -1.989 0.974 RESID 137 (G): 2.718 ----- -0.757 -1.262 ----- 0.469 RESID 138 (V): -0.511 0.030 0.063 2.359 -0.493 0.251 RESID 139 (N): -6.611 -0.688 -1.603 -2.439 -1.246 -1.244 RESID 140 (W): -2.426 -0.075 -0.532 0.343 1.058 -0.207 RESID 141 (G): -0.069 ----- 0.881 0.219 ----- -0.043 RESID 142 (R): -0.994 -0.236 -0.794 -0.748 -0.758 0.572 RESID 143 (I): 0.128 -0.157 0.299 1.218 -2.949 -0.922 RESID 144 (V): 1.938 0.197 0.729 2.085 -1.931 0.580 RESID 145 (A): -1.126 -0.058 -0.922 -0.375 -1.021 0.031 RESID 146 (F): -0.129 0.326 0.773 0.135 -1.255 0.040 RESID 147 (F): 1.177 -0.186 0.477 -0.463 1.137 0.120 RESID 148 (S): -0.978 0.275 1.186 1.885 -0.668 0.987 RESID 149 (F): 4.944 -0.566 -1.962 0.356 -0.656 1.751 RESID 150 (G): -0.975 ----- 0.452 0.624 ----- -0.150 RESID 151 (G): -0.774 ----- -1.177 1.782 ----- 0.678 RESID 152 (A): 1.342 -0.518 -0.087 0.360 -1.794 0.066 RESID 153 (L): -0.463 -0.558 1.658 -2.068 -2.396 0.291 RESID 154 (C): 1.456 -0.212 ----- 2.453 -0.696 0.085 RESID 155 (V): -1.478 0.073 -0.452 0.166 -0.256 0.147 RESID 156 (E): -1.456 -0.179 -1.172 -1.215 -2.268 -0.157 RESID 157 (S): -3.417 ----- -1.614 0.467 -2.027 0.006 RESID 158 (V): -1.780 -0.057 1.296 -1.188 -1.756 -1.309 RESID 159 (D): 6.271 -0.399 1.076 1.331 -0.792 0.588 RESID 160 (K): -1.625 -0.160 -2.479 -2.038 -3.022 0.150 RESID 161 (E): -0.442 -0.552 -0.278 -0.270 -5.951 -0.237 RESID 162 (M): 3.831 0.122 0.784 -7.120 0.132 -0.478 RESID 163 (Q): -0.841 -0.250 0.073 0.869 -2.042 0.403 RESID 164 (V): -1.234 -0.050 -0.238 -1.580 -1.610 -0.109 RESID 165 (L): 1.852 -0.688 -3.986 -0.159 -4.198 -0.235 RESID 166 (V): -2.010 0.180 -0.847 -0.498 -1.414 -1.236 RESID 167 (S): -3.674 ----- 0.037 -0.929 -1.127 0.312 RESID 168 (R): 1.542 -0.242 -2.987 -0.649 -1.925 -1.129 RESID 169 (I): -2.271 1.113 -0.070 -0.876 -0.753 -0.247 RESID 170 (A): -2.124 -0.043 0.083 -1.050 -1.456 -0.214 RESID 171 (A): -1.806 -0.059 1.455 -0.773 -1.530 -0.446 RESID 172 (W): 4.647 0.075 -1.039 -2.766 -2.089 0.573 RESID 173 (M): -1.782 -0.363 -2.050 0.615 -3.966 1.056 RESID 174 (A): -1.219 -0.083 -0.730 -0.746 -1.481 -0.645 RESID 175 (T): 2.395 0.001 -1.486 -0.574 -1.095 0.119 RESID 176 (Y): 1.344 -0.242 1.996 1.040 -0.604 0.995 RESID 177 (L): -1.195 -0.239 -0.565 -0.480 -1.011 -0.061 RESID 178 (N): 1.895 -0.252 -1.475 0.166 -0.461 0.363 RESID 179 (D): -3.583 0.481 0.581 -0.818 -1.501 0.698 RESID 180 (H): -1.068 -0.444 -1.119 -0.877 -2.959 0.697 RESID 181 (L): -5.444 -0.199 -1.962 -1.491 -0.401 -0.947 RESID 182 (E): 0.310 -0.255 ----- -0.943 -2.132 0.330 RESID 184 (W): -1.743 ----- 0.416 4.866 -0.438 -0.330 RESID 185 (I): 3.541 0.309 0.836 -0.517 -1.726 -0.507 RESID 186 (Q): -3.748 0.558 0.951 -1.542 -1.727 0.607 RESID 187 (E): 2.526 -0.310 -1.844 -0.752 -1.436 -0.488 RESID 188 (N): -1.101 -0.515 -4.170 -2.054 -2.292 -1.175 RESID 189 (G): -2.115 ----- 0.726 -0.478 ----- -0.818 RESID 190 (G): -0.556 ----- -2.739 -1.417 ----- 0.713 RESID 191 (W): -6.862 -0.050 0.742 -1.198 -0.587 0.569 RESID 192 (D): -0.453 -0.376 0.713 -0.752 -1.378 -0.075 RESID 193 (T): -1.925 0.233 -1.501 -0.506 -1.626 -0.333 RESID 194 (F): -0.437 -0.094 -1.031 -0.599 -2.235 -2.434 RESID 195 (V): -2.740 -0.042 0.023 -0.866 -0.762 -0.435 RESID 196 (E): 0.780 -0.177 -1.612 -1.107 -1.063 -0.939 RESID 197 (L): -3.852 -0.314 0.843 -1.696 -0.376 -0.339 RESID 198 (Y): -1.298 -0.327 1.378 0.010 -1.080 -0.137 RESID 199 (G): 1.343 ----- -0.426 -1.219 ----- 0.544 RESID 200 (N): -0.580 -0.448 0.486 -0.208 -1.856 -0.033 RESID 201 (N): 3.958 -0.207 0.546 2.108 -1.264 0.368 RESID 202 (A): 1.629 0.076 0.841 -1.854 -1.737 0.034 RESID 203 (A): 4.767 -0.120 0.834 -0.513 -1.329 0.100 RESID 204 (A): -0.117 -0.299 0.436 -0.346 -1.891 -0.390 RESID 205 (E): 1.799 0.090 1.521 -0.054 -0.259 -0.434 RESID 206 (S): 4.506 0.177 -0.354 -0.717 -0.329 -0.472 RESID 207 (R): 2.016 0.198 -2.311 -2.889 -1.605 -0.237 RESID 208 (K): 2.762 0.085 -0.307 -0.961 -1.436 0.224 RESID 209 (G): 0.857 ----- -1.035 -0.767 ----- 0.434 RESID 210 (Q): -1.765 0.185 0.685 -3.221 -0.909 -0.573 RESID 211 (E): 3.393 -0.187 -0.383 -0.363 -1.270 -0.098 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 202 Average Difference: -0.098 +/- 2.883 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 211 Average Difference: 0.117 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.425 ppm Count: 190 Average Difference: -0.002 +/- 1.429 ppm DATA CS_STAT_INFO CA RMS: 1.677 ppm Count: 202 Average Difference: 0.681 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 2.001 ppm Count: 186 Average Difference: 1.365 +/- 1.468 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 202 Average Difference: 0.040 +/- 0.590 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 120.157 -2.868 RESID 2 (H): CA 56.562 56.562 56.818 -0.256 RESID 2 (H): CB 38.023 38.023 30.962 7.061 RESID 2 (H): H 7.364 7.364 8.295 -0.931 RESID 4 (M): N 119.272 119.272 114.748 4.524 RESID 4 (M): HA 4.120 4.120 4.855 -0.735 RESID 4 (M): C 176.438 176.438 175.415 1.023 RESID 4 (M): CA 55.341 55.341 57.042 -1.701 RESID 4 (M): CB 29.313 29.313 33.729 -4.416 RESID 4 (M): H 8.114 8.114 7.693 0.421 RESID 5 (S): N 116.171 116.171 115.665 0.506 RESID 5 (S): HA 4.169 4.169 5.109 -0.940 RESID 5 (S): C 174.320 174.320 175.775 -1.455 RESID 5 (S): CA 57.898 57.898 57.997 -0.099 RESID 5 (S): CB 62.533 62.533 63.900 -1.367 RESID 5 (S): H 8.224 8.224 8.325 -0.101 RESID 6 (Q): N 122.317 122.317 120.418 1.899 RESID 6 (Q): HA 4.224 4.224 4.408 -0.184 RESID 6 (Q): C 176.418 176.418 176.821 -0.403 RESID 6 (Q): CA 55.900 55.900 57.018 -1.118 RESID 6 (Q): CB 28.810 28.810 29.055 -0.245 RESID 6 (Q): H 8.333 8.333 8.830 -0.497 RESID 7 (S): N 116.584 116.584 115.728 0.856 RESID 7 (S): HA 4.292 4.292 4.008 0.284 RESID 7 (S): C 175.441 175.441 176.173 -0.732 RESID 7 (S): CA 57.681 57.681 61.499 -3.818 RESID 7 (S): CB 61.916 61.916 62.676 -0.760 RESID 7 (S): H 8.221 8.221 8.540 -0.319 RESID 8 (N): N 119.382 119.382 119.325 0.057 RESID 8 (N): HA 4.508 4.508 4.377 0.131 RESID 8 (N): C 177.259 177.259 177.413 -0.154 RESID 8 (N): CA 55.284 55.284 56.407 -1.123 RESID 8 (N): CB 36.664 36.664 37.454 -0.790 RESID 8 (N): H 8.388 8.388 8.809 -0.421 RESID 9 (R): N 119.216 119.216 120.446 -1.230 RESID 9 (R): HA 3.865 3.865 4.046 -0.181 RESID 9 (R): C 176.817 176.817 178.042 -1.225 RESID 9 (R): CA 58.879 58.879 59.587 -0.708 RESID 9 (R): CB 31.310 31.310 30.164 1.146 RESID 9 (R): H 7.814 7.814 8.410 -0.596 RESID 10 (E): N 117.009 117.009 120.420 -3.411 RESID 10 (E): HA 3.833 3.833 4.128 -0.295 RESID 10 (E): C 179.475 179.475 178.876 0.599 RESID 10 (E): CA 58.800 58.800 59.215 -0.415 RESID 10 (E): CB 28.993 28.993 29.350 -0.357 RESID 10 (E): H 7.959 7.959 7.749 0.210 RESID 11 (L): N 119.956 119.956 119.255 0.701 RESID 11 (L): HA 4.132 4.132 3.896 0.236 RESID 11 (L): C 178.096 178.096 179.088 -0.992 RESID 11 (L): CA 57.201 57.201 57.992 -0.791 RESID 11 (L): CB 39.918 39.918 41.679 -1.761 RESID 11 (L): H 7.806 7.806 8.186 -0.380 RESID 12 (V): N 117.702 117.702 116.045 1.657 RESID 12 (V): HA 3.667 3.667 4.075 -0.408 RESID 12 (V): C 176.997 176.997 178.025 -1.028 RESID 12 (V): CA 67.088 67.088 65.302 1.786 RESID 12 (V): CB 30.968 30.968 30.958 0.010 RESID 12 (V): H 7.690 7.690 7.631 0.059 RESID 13 (V): N 116.390 116.390 121.942 -5.552 RESID 13 (V): HA 3.779 3.779 3.558 0.221 RESID 13 (V): C 178.416 178.416 177.559 0.857 RESID 13 (V): CA 65.912 65.912 67.044 -1.132 RESID 13 (V): CB 28.593 28.593 31.438 -2.845 RESID 13 (V): H 8.238 8.238 8.041 0.197 RESID 14 (D): N 120.318 120.318 121.008 -0.690 RESID 14 (D): HA 3.872 3.872 4.287 -0.415 RESID 14 (D): C 177.040 177.040 177.792 -0.752 RESID 14 (D): CA 57.978 57.978 57.374 0.604 RESID 14 (D): CB 42.258 42.258 40.638 1.620 RESID 14 (D): H 7.954 7.954 8.620 -0.666 RESID 15 (F): N 119.817 119.817 119.340 0.477 RESID 15 (F): HA 4.150 4.150 4.259 -0.109 RESID 15 (F): C 177.876 177.876 177.760 0.116 RESID 15 (F): CA 62.475 62.475 61.632 0.843 RESID 15 (F): CB 38.582 38.582 39.267 -0.685 RESID 15 (F): H 8.293 8.293 7.679 0.614 RESID 16 (L): N 116.294 116.294 121.259 -4.965 RESID 16 (L): HA 3.816 3.816 4.058 -0.242 RESID 16 (L): C 175.618 175.618 178.805 -3.187 RESID 16 (L): CA 57.578 57.578 57.722 -0.144 RESID 16 (L): CB 40.340 40.340 41.567 -1.227 RESID 16 (L): H 8.736 8.736 8.041 0.695 RESID 17 (S): N 113.580 113.580 114.891 -1.311 RESID 17 (S): HA 3.771 3.771 3.572 0.199 RESID 17 (S): C 176.980 176.980 176.591 0.389 RESID 17 (S): CA 61.654 61.654 61.664 -0.010 RESID 17 (S): CB 60.854 60.854 62.229 -1.375 RESID 17 (S): H 8.352 8.352 8.226 0.126 RESID 18 (Y): N 124.508 124.508 123.004 1.504 RESID 18 (Y): HA 4.184 4.184 4.106 0.078 RESID 18 (Y): C 177.996 177.996 177.278 0.718 RESID 18 (Y): CA 59.279 59.279 61.325 -2.046 RESID 18 (Y): CB 36.345 36.345 38.378 -2.033 RESID 18 (Y): H 8.192 8.192 8.398 -0.206 RESID 19 (K): N 119.766 119.766 118.523 1.243 RESID 19 (K): HA 3.742 3.742 3.856 -0.114 RESID 19 (K): C 179.974 179.974 179.037 0.937 RESID 19 (K): CA 56.083 56.083 57.960 -1.877 RESID 19 (K): CB 28.650 28.650 31.981 -3.331 RESID 19 (K): H 8.224 8.224 7.704 0.520 RESID 20 (L): N 118.032 118.032 119.987 -1.955 RESID 20 (L): HA 3.968 3.968 4.038 -0.070 RESID 20 (L): C 179.654 179.654 178.474 1.180 RESID 20 (L): CA 57.978 57.978 58.185 -0.207 RESID 20 (L): CB 39.438 39.438 41.538 -2.100 RESID 20 (L): H 8.538 8.538 8.677 -0.139 RESID 21 (S): N 117.253 117.253 114.066 3.187 RESID 21 (S): HA 4.292 4.292 4.009 0.283 RESID 21 (S): C 178.356 178.356 176.804 1.552 RESID 21 (S): CA 60.375 60.375 61.337 -0.961 RESID 21 (S): CB 61.836 61.836 62.815 -0.979 RESID 21 (S): H 8.265 8.265 8.285 -0.020 RESID 22 (Q): N 122.555 122.555 120.711 1.844 RESID 22 (Q): HA 3.806 3.806 3.902 -0.096 RESID 22 (Q): C 176.997 176.997 176.807 0.190 RESID 22 (Q): CA 57.578 57.578 57.875 -0.297 RESID 22 (Q): CB 27.132 27.132 28.727 -1.595 RESID 22 (Q): H 7.614 7.614 7.614 -0.000 RESID 23 (K): N 116.070 116.070 114.401 1.669 RESID 23 (K): HA 4.238 4.238 3.823 0.415 RESID 23 (K): C 175.419 175.419 177.250 -1.831 RESID 23 (K): CA 52.943 52.943 56.134 -3.191 RESID 23 (K): CB 31.048 31.048 33.523 -2.475 RESID 23 (K): H 7.149 7.149 7.277 -0.128 RESID 24 (G): N 105.373 105.373 108.964 -3.591 RESID 24 (G): C 173.680 173.680 175.107 -1.427 RESID 24 (G): CA 44.313 44.313 46.254 -1.940 RESID 24 (G): H 7.510 7.510 7.596 -0.086 RESID 25 (Y): N 119.630 119.630 117.323 2.307 RESID 25 (Y): HA 4.447 4.447 4.216 0.231 RESID 25 (Y): C 174.779 174.779 174.931 -0.152 RESID 25 (Y): CA 57.761 57.761 58.475 -0.714 RESID 25 (Y): CB 39.301 39.301 36.182 3.119 RESID 25 (Y): H 7.811 7.811 8.134 -0.323 RESID 26 (S): N 115.692 115.692 114.656 1.036 RESID 26 (S): HA 4.184 4.184 4.535 -0.351 RESID 26 (S): C 173.860 173.860 175.419 -1.559 RESID 26 (S): CA 56.083 56.083 59.290 -3.207 RESID 26 (S): CB 63.275 63.275 64.372 -1.097 RESID 26 (S): H 8.465 8.465 8.385 0.080 RESID 27 (W): N 126.635 126.635 121.573 5.062 RESID 27 (W): HA 4.211 4.211 4.772 -0.561 RESID 27 (W): C 176.278 176.278 177.735 -1.457 RESID 27 (W): CA 58.400 58.400 60.732 -2.332 RESID 27 (W): CB 29.210 29.210 29.447 -0.237 RESID 27 (W): H 8.784 8.784 8.650 0.134 RESID 28 (S): N 113.615 113.615 113.760 -0.145 RESID 28 (S): HA 4.238 4.238 4.455 -0.217 RESID 28 (S): C 177.719 177.719 176.086 1.633 RESID 28 (S): CA 58.640 58.640 59.344 -0.704 RESID 28 (S): CB 61.996 61.996 63.086 -1.090 RESID 28 (S): H 8.060 8.060 8.477 -0.417 RESID 29 (Q): N 119.782 119.782 120.255 -0.473 RESID 29 (Q): HA 4.147 4.147 4.245 -0.098 RESID 29 (Q): C 179.435 179.435 176.099 3.336 RESID 29 (Q): CA 56.379 56.379 58.368 -1.989 RESID 29 (Q): CB 27.235 27.235 29.116 -1.881 RESID 29 (Q): H 7.335 7.335 8.466 -1.131 RESID 30 (F): N 114.022 114.022 116.686 -2.664 RESID 30 (F): HA 4.633 4.633 4.742 -0.109 RESID 30 (F): C 175.141 175.141 174.413 0.728 RESID 30 (F): CA 56.163 56.163 57.009 -0.846 RESID 30 (F): CB 37.840 37.840 39.925 -2.085 RESID 30 (F): H 6.758 6.758 7.770 -1.012 RESID 31 (S): N 114.591 114.591 115.367 -0.776 RESID 31 (S): HA 4.238 4.238 4.124 0.114 RESID 31 (S): C 173.660 173.660 173.848 -0.188 RESID 31 (S): CA 57.841 57.841 59.109 -1.268 RESID 31 (S): CB 63.275 63.275 61.680 1.595 RESID 31 (S): H 7.464 7.464 8.033 -0.569 RESID 32 (D): N 122.131 122.131 116.119 6.012 RESID 32 (D): HA 4.466 4.466 3.878 0.588 RESID 32 (D): C 175.938 175.938 176.385 -0.447 RESID 32 (D): CA 53.446 53.446 55.433 -1.987 RESID 32 (D): CB 39.701 39.701 39.423 0.278 RESID 32 (D): H 8.223 8.223 8.514 -0.291 RESID 33 (V): N 118.757 118.757 116.727 2.030 RESID 33 (V): HA 3.860 3.860 3.884 -0.024 RESID 33 (V): C 176.001 176.001 175.275 0.726 RESID 33 (V): CA 61.574 61.574 63.834 -2.260 RESID 33 (V): CB 31.310 31.310 30.958 0.352 RESID 33 (V): H 7.819 7.819 7.389 0.430 RESID 34 (E): N 123.761 123.761 118.372 5.389 RESID 34 (E): HA 3.919 3.919 3.971 -0.052 RESID 34 (E): C 176.340 176.340 174.823 1.517 RESID 34 (E): CA 55.523 55.523 57.707 -2.184 RESID 34 (E): CB 28.993 28.993 28.611 0.382 RESID 34 (E): H 8.310 8.310 7.649 0.661 RESID 35 (E): N 121.432 121.432 121.972 -0.540 RESID 35 (E): HA 4.224 4.224 4.581 -0.357 RESID 35 (E): C 175.838 175.838 175.463 0.375 RESID 35 (E): CA 56.163 56.163 55.136 1.027 RESID 35 (E): CB 28.913 28.913 30.254 -1.341 RESID 35 (E): H 8.026 8.026 7.828 0.198 RESID 36 (N): N 119.135 119.135 119.328 -0.193 RESID 36 (N): HA 4.481 4.481 4.712 -0.231 RESID 36 (N): C 174.719 174.719 175.434 -0.715 RESID 36 (N): CA 52.704 52.704 53.405 -0.701 RESID 36 (N): CB 37.680 37.680 39.685 -2.005 RESID 36 (N): H 8.364 8.364 8.384 -0.020 RESID 37 (R): N 121.686 121.686 121.322 0.364 RESID 37 (R): HA 4.410 4.410 4.593 -0.183 RESID 37 (R): C 176.158 176.158 174.819 1.339 RESID 37 (R): CA 55.261 55.261 55.910 -0.649 RESID 37 (R): CB 29.290 29.290 30.055 -0.765 RESID 37 (R): H 8.192 8.192 8.032 0.160 RESID 38 (T): N 115.736 115.736 116.407 -0.671 RESID 38 (T): HA 4.206 4.206 4.377 -0.171 RESID 38 (T): C 174.120 174.120 173.617 0.503 RESID 38 (T): CA 61.254 61.254 62.540 -1.286 RESID 38 (T): CB 68.686 68.686 69.208 -0.522 RESID 38 (T): H 8.167 8.167 8.669 -0.502 RESID 39 (E): N 123.072 123.072 122.483 0.589 RESID 39 (E): HA 4.103 4.103 4.549 -0.446 RESID 39 (E): C 175.359 175.359 175.521 -0.162 RESID 39 (E): CA 55.341 55.341 56.020 -0.679 RESID 39 (E): CB 29.050 29.050 29.437 -0.387 RESID 39 (E): H 8.292 8.292 8.409 -0.117 RESID 40 (A): N 126.162 126.162 127.374 -1.212 RESID 40 (A): HA 4.169 4.169 4.709 -0.540 RESID 40 (A): CA 49.587 49.587 49.742 -0.155 RESID 40 (A): CB 16.824 16.824 19.230 -2.406 RESID 40 (A): H 8.253 8.253 8.062 0.191 RESID 42 (E): N 121.009 121.009 115.597 5.412 RESID 42 (E): HA 4.049 4.049 4.417 -0.368 RESID 42 (E): C 176.857 176.857 175.090 1.767 RESID 42 (E): CA 56.322 56.322 56.516 -0.194 RESID 42 (E): CB 29.233 29.233 30.734 -1.501 RESID 42 (E): H 8.447 8.447 7.695 0.752 RESID 43 (G): N 110.039 110.039 110.099 -0.060 RESID 43 (G): C 174.180 174.180 174.065 0.115 RESID 43 (G): CA 44.496 44.496 46.357 -1.861 RESID 43 (G): H 8.406 8.406 8.750 -0.344 RESID 44 (T): N 113.014 113.014 114.001 -0.987 RESID 44 (T): HA 4.130 4.130 4.343 -0.213 RESID 44 (T): C 174.599 174.599 173.840 0.759 RESID 44 (T): CA 61.174 61.174 62.012 -0.838 RESID 44 (T): CB 68.766 68.766 70.158 -1.392 RESID 44 (T): H 7.952 7.952 7.956 -0.004 RESID 45 (E): N 122.904 122.904 120.598 2.306 RESID 45 (E): HA 4.157 4.157 4.117 0.040 RESID 45 (E): C 177.119 177.119 176.239 0.880 RESID 45 (E): CA 56.140 56.140 56.936 -0.796 RESID 45 (E): CB 28.571 28.571 29.662 -1.091 RESID 45 (E): H 8.524 8.524 8.477 0.047 RESID 46 (S): N 115.236 115.236 112.340 2.896 RESID 46 (S): HA 4.120 4.120 4.469 -0.349 RESID 46 (S): C 176.320 176.320 175.442 0.878 RESID 46 (S): CA 58.240 58.240 57.920 0.320 RESID 46 (S): CB 62.236 62.236 63.850 -1.614 RESID 46 (S): H 8.053 8.053 8.029 0.024 RESID 47 (E): N 122.899 122.899 122.615 0.284 RESID 47 (E): C 177.319 177.319 177.623 -0.304 RESID 47 (E): CA 56.882 56.882 58.263 -1.381 RESID 47 (E): CB 27.155 27.155 29.858 -2.703 RESID 47 (E): H 8.455 8.455 8.130 0.325 RESID 48 (M): N 119.852 119.852 117.203 2.649 RESID 48 (M): HA 4.076 4.076 4.149 -0.073 RESID 48 (M): C 176.280 176.280 174.592 1.688 RESID 48 (M): CA 55.204 55.204 56.178 -0.975 RESID 48 (M): CB 28.993 28.993 31.766 -2.773 RESID 48 (M): H 8.112 8.112 8.197 -0.085 RESID 49 (E): N 121.542 121.542 112.380 9.162 RESID 49 (E): HA 4.049 4.049 4.144 -0.095 RESID 49 (E): C 175.978 175.978 175.757 0.221 RESID 49 (E): CA 55.843 55.843 56.680 -0.837 RESID 49 (E): CB 28.970 28.970 27.144 1.826 RESID 49 (E): H 8.318 8.318 8.439 -0.121 RESID 50 (T): N 117.711 117.711 111.223 6.488 RESID 50 (T): HA 4.400 4.400 4.344 0.056 RESID 50 (T): CA 58.959 58.959 60.931 -1.972 RESID 50 (T): CB 68.606 68.606 69.029 -0.423 RESID 50 (T): H 8.161 8.161 7.517 0.644 RESID 52 (S): N 115.578 115.578 120.252 -4.674 RESID 52 (S): HA 4.206 4.206 4.559 -0.353 RESID 52 (S): C 174.200 174.200 173.628 0.572 RESID 52 (S): CA 57.818 57.818 58.356 -0.538 RESID 52 (S): CB 62.613 62.613 63.358 -0.745 RESID 52 (S): H 8.273 8.273 8.174 0.099 RESID 53 (A): N 125.481 125.481 122.432 3.049 RESID 53 (A): HA 4.130 4.130 4.108 0.022 RESID 53 (A): C 177.676 177.676 177.067 0.609 RESID 53 (A): CA 51.665 51.665 53.933 -2.268 RESID 53 (A): CB 17.783 17.783 17.911 -0.128 RESID 53 (A): H 8.198 8.198 8.670 -0.472 RESID 54 (I): N 118.559 118.559 114.839 3.720 RESID 54 (I): HA 4.002 4.002 4.213 -0.211 RESID 54 (I): C 175.861 175.861 175.123 0.738 RESID 54 (I): CA 61.494 61.494 61.519 -0.025 RESID 54 (I): CB 37.304 37.304 39.646 -2.342 RESID 54 (I): H 7.931 7.931 8.012 -0.081 RESID 55 (N): N 121.305 121.305 116.862 4.443 RESID 55 (N): HA 4.603 4.603 4.844 -0.241 RESID 55 (N): C 175.159 175.159 174.885 0.274 RESID 55 (N): CA 52.646 52.646 53.356 -0.710 RESID 55 (N): CB 37.783 37.783 40.362 -2.579 RESID 55 (N): H 8.354 8.354 8.443 -0.089 RESID 56 (G): N 108.575 108.575 107.633 0.942 RESID 56 (G): C 173.083 173.083 174.594 -1.511 RESID 56 (G): CA 44.393 44.393 45.326 -0.933 RESID 56 (G): H 8.135 8.135 8.194 -0.059 RESID 57 (N): N 118.964 118.964 120.444 -1.480 RESID 57 (N): HA 4.577 4.577 4.495 0.082 RESID 57 (N): CA 50.249 50.249 55.441 -5.192 RESID 57 (N): CB 36.824 36.824 37.164 -0.340 RESID 57 (N): H 8.023 8.023 8.673 -0.650 RESID 59 (S): N 114.705 114.705 110.831 3.874 RESID 59 (S): HA 4.130 4.130 4.187 -0.057 RESID 59 (S): C 174.182 174.182 172.846 1.336 RESID 59 (S): CA 58.217 58.217 58.944 -0.727 RESID 59 (S): CB 62.133 62.133 63.362 -1.229 RESID 59 (S): H 8.199 8.199 8.270 -0.071 RESID 60 (W): N 121.696 121.696 119.497 2.199 RESID 60 (W): HA 4.174 4.174 4.899 -0.725 RESID 60 (W): C 177.557 177.557 175.894 1.663 RESID 60 (W): CA 56.482 56.482 57.238 -0.756 RESID 60 (W): CB 28.274 28.274 27.948 0.326 RESID 60 (W): H 7.732 7.732 7.854 -0.122 RESID 61 (H): N 126.461 126.461 120.405 6.056 RESID 61 (H): HA 4.094 4.094 4.604 -0.510 RESID 61 (H): C 177.557 177.557 175.899 1.658 RESID 61 (H): CA 56.379 56.379 57.183 -0.804 RESID 61 (H): CB 30.032 30.032 29.973 0.059 RESID 61 (H): H 7.869 7.869 8.293 -0.424 RESID 62 (L): N 122.899 122.899 118.827 4.072 RESID 62 (L): HA 4.262 4.262 4.144 0.118 RESID 62 (L): C 176.717 176.717 175.465 1.252 RESID 62 (L): CA 53.982 53.982 54.817 -0.835 RESID 62 (L): CB 40.477 40.477 41.159 -0.682 RESID 62 (L): H 7.804 7.804 8.237 -0.433 RESID 63 (A): N 123.773 123.773 118.741 5.032 RESID 63 (A): HA 4.049 4.049 3.985 0.064 RESID 63 (A): C 179.954 179.954 176.694 3.260 RESID 63 (A): CA 51.448 51.448 53.051 -1.603 RESID 63 (A): CB 17.383 17.383 18.736 -1.353 RESID 63 (A): H 8.087 8.087 7.703 0.384 RESID 64 (D): N 118.510 118.510 119.832 -1.322 RESID 64 (D): HA 4.080 4.080 4.669 -0.589 RESID 64 (D): C 175.601 175.601 176.719 -1.118 RESID 64 (D): CA 53.366 53.366 54.846 -1.480 RESID 64 (D): CB 39.941 39.941 41.859 -1.918 RESID 64 (D): H 8.091 8.091 8.575 -0.484 RESID 65 (S): N 116.189 116.189 114.467 1.722 RESID 65 (S): HA 4.576 4.576 4.688 -0.112 RESID 65 (S): CA 55.443 55.443 56.660 -1.217 RESID 65 (S): CB 62.396 62.396 64.254 -1.858 RESID 65 (S): H 7.978 7.978 7.710 0.268 RESID 67 (A): N 123.399 123.399 124.054 -0.655 RESID 67 (A): HA 4.200 4.200 4.139 0.061 RESID 67 (A): C 177.579 177.579 177.311 0.268 RESID 67 (A): CA 51.528 51.528 53.218 -1.690 RESID 67 (A): CB 17.566 17.566 18.976 -1.410 RESID 67 (A): H 8.173 8.173 8.411 -0.238 RESID 68 (V): N 118.835 118.835 118.500 0.335 RESID 68 (V): HA 3.798 3.798 3.949 -0.151 RESID 68 (V): CA 61.037 61.037 62.623 -1.587 RESID 68 (V): CB 31.310 31.310 31.096 0.214 RESID 68 (V): H 7.927 7.927 8.253 -0.326 RESID 69 (N): N 121.197 121.197 125.224 -4.027 RESID 69 (N): HA 4.026 4.026 4.873 -0.847 RESID 69 (N): C 175.399 175.399 174.667 0.732 RESID 69 (N): CA 52.726 52.726 53.373 -0.647 RESID 69 (N): CB 37.783 37.783 38.484 -0.701 RESID 69 (N): H 8.353 8.353 8.429 -0.076 RESID 70 (G): N 109.223 109.223 111.273 -2.050 RESID 70 (G): C 177.057 177.057 174.320 2.737 RESID 70 (G): CA 44.553 44.553 45.281 -0.727 RESID 70 (G): H 8.248 8.248 8.376 -0.128 RESID 71 (A): N 123.297 123.297 124.200 -0.903 RESID 71 (A): HA 4.187 4.187 5.220 -1.033 RESID 71 (A): C 175.459 175.459 177.968 -2.509 RESID 71 (A): CA 51.767 51.767 52.975 -1.208 RESID 71 (A): CB 17.543 17.543 19.603 -2.060 RESID 71 (A): H 8.065 8.065 8.619 -0.554 RESID 72 (T): N 112.143 112.143 110.784 1.359 RESID 72 (T): HA 4.228 4.228 4.560 -0.332 RESID 72 (T): C 174.999 174.999 173.104 1.895 RESID 72 (T): CA 61.094 61.094 61.450 -0.356 RESID 72 (T): CB 68.766 68.766 70.374 -1.608 RESID 72 (T): H 8.024 8.024 8.116 -0.092 RESID 73 (G): N 110.365 110.365 109.325 1.040 RESID 73 (G): C 177.297 177.297 174.585 2.712 RESID 73 (G): CA 44.473 44.473 45.023 -0.550 RESID 73 (G): H 8.235 8.235 9.174 -0.939 RESID 74 (H): N 117.513 117.513 117.801 -0.288 RESID 74 (H): HA 3.771 3.771 4.775 -1.004 RESID 74 (H): C 177.539 177.539 176.343 1.196 RESID 74 (H): CA 58.959 58.959 55.460 3.499 RESID 74 (H): CB 27.155 27.155 30.396 -3.241 RESID 74 (H): H 7.853 7.853 7.798 0.055 RESID 75 (S): N 116.469 116.469 115.954 0.515 RESID 75 (S): HA 4.184 4.184 4.049 0.135 RESID 75 (S): C 174.442 174.442 174.740 -0.298 RESID 75 (S): CA 59.998 59.998 58.585 1.413 RESID 75 (S): CB 62.156 62.156 62.973 -0.817 RESID 75 (S): H 8.171 8.171 7.701 0.470 RESID 76 (S): N 117.508 117.508 115.157 2.351 RESID 76 (S): HA 4.400 4.400 4.492 -0.092 RESID 76 (S): C 176.360 176.360 175.617 0.743 RESID 76 (S): CA 60.398 60.398 59.433 0.965 RESID 76 (S): CB 61.676 61.676 63.743 -2.067 RESID 76 (S): H 8.267 8.267 8.550 -0.283 RESID 77 (S): N 116.826 116.826 116.092 0.734 RESID 77 (S): HA 4.428 4.428 4.102 0.326 RESID 77 (S): C 174.420 174.420 174.202 0.218 RESID 77 (S): CA 58.160 58.160 60.253 -2.093 RESID 77 (S): CB 62.156 62.156 62.354 -0.198 RESID 77 (S): H 8.221 8.221 8.718 -0.497 RESID 78 (L): N 123.344 123.344 122.882 0.462 RESID 78 (L): HA 4.187 4.187 4.122 0.065 RESID 78 (L): C 176.960 176.960 176.187 0.773 RESID 78 (L): CA 54.484 54.484 54.765 -0.281 RESID 78 (L): CB 40.877 40.877 42.345 -1.468 RESID 78 (L): H 8.124 8.124 7.918 0.206 RESID 79 (D): N 120.233 120.233 125.065 -4.832 RESID 79 (D): HA 4.187 4.187 4.628 -0.441 RESID 79 (D): C 175.698 175.698 175.425 0.273 RESID 79 (D): CA 53.685 53.685 53.983 -0.298 RESID 79 (D): CB 40.260 40.260 39.185 1.075 RESID 79 (D): H 8.085 8.085 8.699 -0.614 RESID 80 (A): N 124.162 124.162 122.977 1.185 RESID 80 (A): HA 4.243 4.243 4.257 -0.014 RESID 80 (A): C 174.240 174.240 177.716 -3.476 RESID 80 (A): CA 51.745 51.745 52.760 -1.015 RESID 80 (A): CB 17.783 17.783 19.349 -1.566 RESID 80 (A): H 8.021 8.021 7.966 0.055 RESID 81 (R): N 118.969 118.969 122.716 -3.747 RESID 81 (R): HA 3.784 3.784 4.423 -0.639 RESID 81 (R): C 175.961 175.961 176.143 -0.182 RESID 81 (R): CA 60.398 60.398 56.149 4.249 RESID 81 (R): CB 31.390 31.390 30.666 0.724 RESID 81 (R): H 7.982 7.982 8.762 -0.780 RESID 82 (E): N 121.244 121.244 120.641 0.603 RESID 82 (E): HA 4.133 4.133 4.309 -0.176 RESID 82 (E): C 175.858 175.858 175.358 0.500 RESID 82 (E): CA 55.843 55.843 55.942 -0.099 RESID 82 (E): CB 28.993 28.993 29.384 -0.391 RESID 82 (E): H 8.269 8.269 8.043 0.226 RESID 83 (V): N 122.640 122.640 117.868 4.772 RESID 83 (V): HA 4.076 4.076 3.806 0.270 RESID 83 (V): C 176.340 176.340 175.015 1.325 RESID 83 (V): CA 61.197 61.197 62.499 -1.302 RESID 83 (V): CB 29.392 29.392 29.566 -0.174 RESID 83 (V): H 8.659 8.659 8.042 0.617 RESID 84 (I): N 125.570 125.570 123.214 2.356 RESID 84 (I): HA 3.953 3.953 4.402 -0.449 RESID 84 (I): CA 57.738 57.738 58.186 -0.448 RESID 84 (I): CB 37.121 37.121 37.495 -0.374 RESID 84 (I): H 8.296 8.296 8.381 -0.085 RESID 86 (M): N 121.775 121.775 115.986 5.789 RESID 86 (M): HA 4.130 4.130 4.190 -0.060 RESID 86 (M): C 174.882 174.882 177.192 -2.310 RESID 86 (M): CA 55.580 55.580 57.873 -2.293 RESID 86 (M): CB 28.890 28.890 32.305 -3.415 RESID 86 (M): H 8.269 8.269 8.476 -0.207 RESID 87 (A): N 124.741 124.741 121.187 3.554 RESID 87 (A): HA 4.160 4.160 4.280 -0.120 RESID 87 (A): CA 49.850 49.850 53.779 -3.929 RESID 87 (A): CB 17.566 17.566 18.799 -1.233 RESID 87 (A): H 8.091 8.091 7.298 0.792 RESID 88 (A): N 121.374 121.374 123.248 -1.874 RESID 88 (A): HA 4.150 4.150 3.958 0.192 RESID 88 (A): C 180.916 180.916 179.022 1.894 RESID 88 (A): CA 52.407 52.407 54.830 -2.423 RESID 88 (A): CB 17.463 17.463 18.259 -0.796 RESID 88 (A): H 7.953 7.953 8.455 -0.502 RESID 89 (V): N 119.344 119.344 116.682 2.662 RESID 89 (V): HA 3.999 3.999 3.679 0.320 RESID 89 (V): C 176.857 176.857 176.192 0.665 RESID 89 (V): CA 61.836 61.836 65.301 -3.465 RESID 89 (V): CB 31.071 31.071 31.749 -0.678 RESID 89 (V): H 8.157 8.157 8.193 -0.036 RESID 90 (K): N 121.264 121.264 115.526 5.738 RESID 90 (K): HA 4.147 4.147 4.385 -0.238 RESID 90 (K): C 175.099 175.099 176.528 -1.429 RESID 90 (K): CA 56.083 56.083 56.719 -0.636 RESID 90 (K): CB 28.913 28.913 31.997 -3.083 RESID 90 (K): H 8.521 8.521 7.607 0.914 RESID 91 (Q): N 115.895 115.895 119.422 -3.527 RESID 91 (Q): HA 4.214 4.214 4.416 -0.202 RESID 91 (Q): C 173.740 173.740 176.560 -2.820 RESID 91 (Q): CA 57.921 57.921 56.908 1.013 RESID 91 (Q): CB 27.235 27.235 30.453 -3.218 RESID 91 (Q): H 7.979 7.979 7.863 0.116 RESID 92 (A): N 119.501 119.501 123.632 -4.131 RESID 92 (A): HA 3.999 3.999 4.150 -0.151 RESID 92 (A): C 179.537 179.537 179.411 0.126 RESID 92 (A): CA 54.245 54.245 55.643 -1.398 RESID 92 (A): CB 16.767 16.767 18.458 -1.691 RESID 92 (A): H 7.669 7.669 8.257 -0.588 RESID 93 (L): N 120.335 120.335 117.631 2.704 RESID 93 (L): HA 4.103 4.103 4.093 0.010 RESID 93 (L): C 179.075 179.075 178.883 0.192 RESID 93 (L): CA 57.921 57.921 57.817 0.104 RESID 93 (L): CB 40.557 40.557 41.303 -0.746 RESID 93 (L): H 8.563 8.563 8.245 0.318 RESID 94 (R): N 118.445 118.445 119.438 -0.993 RESID 94 (R): HA 4.057 4.057 4.137 -0.080 RESID 94 (R): C 178.396 178.396 178.100 0.296 RESID 94 (R): CA 59.736 59.736 59.227 0.509 RESID 94 (R): CB 28.091 28.091 29.548 -1.457 RESID 94 (R): H 8.052 8.052 8.227 -0.175 RESID 95 (E): N 115.889 115.889 119.585 -3.696 RESID 95 (E): HA 3.968 3.968 4.161 -0.193 RESID 95 (E): C 179.794 179.794 178.590 1.204 RESID 95 (E): CA 58.217 58.217 59.264 -1.046 RESID 95 (E): CB 28.091 28.091 29.827 -1.736 RESID 95 (E): H 7.747 7.747 8.284 -0.537 RESID 96 (A): N 122.893 122.893 120.969 1.924 RESID 96 (A): HA 3.972 3.972 4.266 -0.294 RESID 96 (A): C 181.473 181.473 180.001 1.472 RESID 96 (A): CA 54.302 54.302 54.796 -0.494 RESID 96 (A): CB 17.703 17.703 18.472 -0.769 RESID 96 (A): H 8.838 8.838 8.060 0.778 RESID 97 (G): N 108.575 108.575 106.082 2.493 RESID 97 (G): C 174.999 174.999 175.602 -0.603 RESID 97 (G): CA 45.991 45.991 46.548 -0.557 RESID 97 (G): H 9.110 9.110 8.251 0.859 RESID 98 (D): N 122.205 122.205 122.381 -0.176 RESID 98 (D): HA 4.265 4.265 4.475 -0.210 RESID 98 (D): C 178.715 178.715 177.908 0.807 RESID 98 (D): CA 57.019 57.019 57.614 -0.595 RESID 98 (D): CB 38.479 38.479 41.113 -2.634 RESID 98 (D): H 8.110 8.110 8.197 -0.087 RESID 99 (E): N 120.012 120.012 119.473 0.539 RESID 99 (E): HA 4.169 4.169 4.109 0.060 RESID 99 (E): C 177.259 177.259 177.661 -0.402 RESID 99 (E): CA 55.044 55.044 59.009 -3.965 RESID 99 (E): CB 28.491 28.491 29.743 -1.252 RESID 99 (E): H 8.116 8.116 8.049 0.067 RESID 100 (F): N 120.345 120.345 116.732 3.613 RESID 100 (F): HA 4.080 4.080 4.450 -0.370 RESID 100 (F): C 178.618 178.618 176.997 1.621 RESID 100 (F): CA 56.802 56.802 59.639 -2.837 RESID 100 (F): CB 32.908 32.908 40.649 -7.741 RESID 100 (F): H 8.511 8.511 7.568 0.943 RESID 101 (E): N 117.432 117.432 121.485 -4.053 RESID 101 (E): HA 3.838 3.838 4.097 -0.259 RESID 101 (E): C 177.339 177.339 178.322 -0.983 RESID 101 (E): CA 57.601 57.601 59.569 -1.968 RESID 101 (E): CB 28.593 28.593 29.960 -1.367 RESID 101 (E): H 7.999 7.999 8.582 -0.583 RESID 102 (L): N 116.750 116.750 119.196 -2.446 RESID 102 (L): HA 4.013 4.013 4.187 -0.174 RESID 102 (L): CA 56.083 56.083 55.826 0.257 RESID 102 (L): CB 39.781 39.781 41.938 -2.157 RESID 102 (L): H 7.370 7.370 8.024 -0.654 RESID 103 (R): N 115.832 115.832 118.380 -2.548 RESID 103 (R): HA 4.238 4.238 3.796 0.442 RESID 103 (R): C 176.937 176.937 177.133 -0.196 RESID 103 (R): CA 58.217 58.217 58.270 -0.053 RESID 103 (R): CB 31.150 31.150 29.816 1.334 RESID 103 (R): H 7.456 7.456 7.852 -0.396 RESID 104 (Y): N 119.040 119.040 113.875 5.165 RESID 104 (Y): C 174.962 174.962 175.080 -0.118 RESID 104 (Y): CA 55.204 55.204 56.965 -1.761 RESID 104 (Y): CB 35.466 35.466 39.217 -3.751 RESID 104 (Y): H 7.913 7.913 7.209 0.704 RESID 105 (R): N 119.463 119.463 118.313 1.150 RESID 105 (R): HA 3.760 3.760 3.987 -0.227 RESID 105 (R): C 175.778 175.778 176.482 -0.704 RESID 105 (R): CA 57.921 57.921 57.787 0.134 RESID 105 (R): CB 27.794 27.794 28.761 -0.967 RESID 105 (R): H 7.262 7.262 7.882 -0.620 RESID 106 (R): N 118.980 118.980 117.618 1.362 RESID 106 (R): HA 4.022 4.022 4.419 -0.397 RESID 106 (R): C 177.257 177.257 176.085 1.172 RESID 106 (R): CA 52.943 52.943 56.156 -3.212 RESID 106 (R): CB 27.554 27.554 31.050 -3.496 RESID 106 (R): H 8.446 8.446 8.171 0.275 RESID 107 (A): N 121.800 121.800 122.626 -0.826 RESID 107 (A): HA 3.986 3.986 4.145 -0.159 RESID 107 (A): C 175.701 175.701 175.731 -0.030 RESID 107 (A): CA 54.644 54.644 53.213 1.431 RESID 107 (A): CB 17.063 17.063 18.353 -1.290 RESID 107 (A): H 7.809 7.809 7.907 -0.098 RESID 108 (F): N 121.709 121.709 116.197 5.512 RESID 108 (F): HA 4.076 4.076 5.050 -0.974 RESID 108 (F): C 174.982 174.982 175.564 -0.582 RESID 108 (F): CA 57.042 57.042 57.098 -0.056 RESID 108 (F): CB 39.838 39.838 41.539 -1.701 RESID 108 (F): H 8.402 8.402 8.104 0.298 RESID 109 (S): N 114.597 114.597 115.473 -0.876 RESID 109 (S): HA 4.280 4.280 4.769 -0.489 RESID 109 (S): C 175.421 175.421 174.275 1.146 RESID 109 (S): CA 55.044 55.044 58.233 -3.189 RESID 109 (S): H 7.816 7.816 8.603 -0.787 RESID 110 (D): N 119.945 119.945 123.155 -3.210 RESID 110 (D): HA 4.469 4.469 4.487 -0.018 RESID 110 (D): C 178.196 178.196 178.450 -0.254 RESID 110 (D): CA 55.980 55.980 56.388 -0.408 RESID 110 (D): CB 37.840 37.840 40.591 -2.751 RESID 110 (D): H 8.390 8.390 8.671 -0.281 RESID 111 (L): N 120.751 120.751 120.511 0.240 RESID 111 (L): HA 3.914 3.914 3.902 0.012 RESID 111 (L): C 177.157 177.157 177.703 -0.546 RESID 111 (L): CA 57.099 57.099 57.289 -0.190 RESID 111 (L): CB 40.797 40.797 41.326 -0.529 RESID 111 (L): H 7.757 7.757 7.784 -0.027 RESID 112 (T): N 109.408 109.408 114.724 -5.316 RESID 112 (T): HA 4.113 4.113 3.723 0.390 RESID 112 (T): C 177.157 177.157 176.084 1.073 RESID 112 (T): CA 64.690 64.690 66.463 -1.773 RESID 112 (T): CB 67.407 67.407 68.169 -0.762 RESID 112 (T): H 8.330 8.330 7.892 0.438 RESID 113 (S): N 115.882 115.882 115.124 0.758 RESID 113 (S): HA 4.157 4.157 4.284 -0.127 RESID 113 (S): C 175.319 175.319 176.474 -1.155 RESID 113 (S): CA 59.736 59.736 61.101 -1.365 RESID 113 (S): CB 62.213 62.213 63.078 -0.865 RESID 113 (S): H 7.634 7.634 7.642 -0.008 RESID 114 (Q): N 118.527 118.527 121.476 -2.949 RESID 114 (Q): HA 3.914 3.914 4.263 -0.349 RESID 114 (Q): C 175.978 175.978 176.700 -0.722 RESID 114 (Q): CA 56.459 56.459 58.190 -1.731 RESID 114 (Q): CB 28.011 28.011 29.187 -1.176 RESID 114 (Q): H 7.624 7.624 7.417 0.207 RESID 115 (L): N 118.246 118.246 117.808 0.438 RESID 115 (L): HA 3.919 3.919 4.411 -0.492 RESID 115 (L): C 176.198 176.198 176.450 -0.252 RESID 115 (L): CA 54.804 54.804 52.619 2.185 RESID 115 (L): CB 42.555 42.555 41.377 1.178 RESID 115 (L): H 7.401 7.401 7.997 -0.596 RESID 116 (H): N 119.870 119.870 116.826 3.044 RESID 116 (H): HA 4.174 4.174 4.385 -0.211 RESID 116 (H): C 174.122 174.122 176.138 -2.016 RESID 116 (H): CA 56.379 56.379 57.315 -0.936 RESID 116 (H): CB 28.251 28.251 29.737 -1.486 RESID 116 (H): H 8.156 8.156 7.318 0.838 RESID 117 (I): N 122.249 122.249 120.185 2.064 RESID 117 (I): HA 4.013 4.013 3.690 0.323 RESID 117 (I): C 175.998 175.998 174.825 1.173 RESID 117 (I): CA 60.717 60.717 61.906 -1.189 RESID 117 (I): CB 37.224 37.224 36.068 1.156 RESID 117 (I): H 8.660 8.660 7.174 1.486 RESID 118 (T): N 115.162 115.162 116.500 -1.338 RESID 118 (T): HA 4.173 4.173 4.893 -0.720 RESID 118 (T): CA 57.921 57.921 58.701 -0.780 RESID 118 (T): CB 63.434 63.434 69.685 -6.251 RESID 118 (T): H 8.261 8.261 8.137 0.124 RESID 120 (G): N 109.554 109.554 114.536 -4.982 RESID 120 (G): C 179.814 179.814 175.087 4.727 RESID 120 (G): CA 44.393 44.393 46.118 -1.725 RESID 120 (G): H 8.425 8.425 8.121 0.304 RESID 121 (T): N 113.221 113.221 116.639 -3.418 RESID 121 (T): HA 4.173 4.173 4.243 -0.070 RESID 121 (T): C 178.096 178.096 176.264 1.832 RESID 121 (T): CA 58.777 58.777 62.651 -3.874 RESID 121 (T): CB 63.994 63.994 69.467 -5.473 RESID 121 (T): H 7.823 7.823 8.314 -0.491 RESID 122 (A): N 121.987 121.987 123.416 -1.429 RESID 122 (A): HA 4.026 4.026 3.687 0.339 RESID 122 (A): C 177.397 177.397 178.734 -1.337 RESID 122 (A): CA 52.624 52.624 54.187 -1.562 RESID 122 (A): CB 18.525 18.525 16.855 1.669 RESID 122 (A): H 7.953 7.953 8.427 -0.474 RESID 123 (Y): N 120.998 120.998 118.918 2.080 RESID 123 (Y): HA 4.670 4.670 3.908 0.762 RESID 123 (Y): C 176.060 176.060 177.986 -1.926 RESID 123 (Y): CA 60.055 60.055 59.995 0.060 RESID 123 (Y): CB 36.482 36.482 37.494 -1.012 RESID 123 (Y): H 8.743 8.743 7.660 1.083 RESID 124 (Q): N 115.100 115.100 118.195 -3.095 RESID 124 (Q): HA 3.838 3.838 3.965 -0.127 RESID 124 (Q): C 178.098 178.098 178.400 -0.302 RESID 124 (Q): CA 58.640 58.640 58.985 -0.345 RESID 124 (Q): CB 26.516 26.516 28.137 -1.621 RESID 124 (Q): H 8.449 8.449 8.287 0.162 RESID 125 (S): N 114.084 114.084 116.156 -2.072 RESID 125 (S): HA 4.106 4.106 4.119 -0.013 RESID 125 (S): C 179.557 179.557 176.084 3.473 RESID 125 (S): CA 61.357 61.357 61.352 0.005 RESID 125 (S): CB 61.357 61.357 62.846 -1.489 RESID 125 (S): H 7.258 7.258 7.667 -0.409 RESID 126 (F): N 113.299 113.299 121.958 -8.659 RESID 126 (F): HA 4.455 4.455 4.193 0.262 RESID 126 (F): C 174.879 174.879 177.020 -2.141 RESID 126 (F): CA 61.117 61.117 59.828 1.289 RESID 126 (F): CB 37.703 37.703 38.958 -1.255 RESID 126 (F): H 6.608 6.608 7.831 -1.223 RESID 127 (E): N 119.452 119.452 119.228 0.224 RESID 127 (E): HA 3.704 3.704 3.419 0.285 RESID 127 (E): C 176.857 176.857 178.377 -1.520 RESID 127 (E): CA 58.058 58.058 59.035 -0.977 RESID 127 (E): CB 28.890 28.890 29.328 -0.438 RESID 127 (E): H 8.552 8.552 8.245 0.307 RESID 128 (Q): N 114.660 114.660 119.832 -5.172 RESID 128 (Q): HA 3.760 3.760 4.005 -0.245 RESID 128 (Q): C 178.356 178.356 178.297 0.059 RESID 128 (Q): CA 58.080 58.080 58.877 -0.797 RESID 128 (Q): CB 26.995 26.995 28.816 -1.821 RESID 128 (Q): H 7.508 7.508 7.449 0.059 RESID 129 (V): N 118.145 118.145 119.864 -1.719 RESID 129 (V): HA 3.593 3.593 3.581 0.012 RESID 129 (V): C 177.756 177.756 177.204 0.552 RESID 129 (V): CA 65.090 65.090 66.064 -0.974 RESID 129 (V): CB 30.249 30.249 31.850 -1.601 RESID 129 (V): H 7.031 7.031 7.591 -0.560 RESID 130 (V): N 119.575 119.575 119.586 -0.011 RESID 130 (V): HA 3.742 3.742 3.421 0.321 RESID 130 (V): C 177.559 177.559 178.057 -0.498 RESID 130 (V): CA 59.096 59.096 65.861 -6.765 RESID 130 (V): CB 29.472 29.472 30.376 -0.904 RESID 130 (V): H 7.848 7.848 7.357 0.491 RESID 131 (N): N 117.238 117.238 118.464 -1.226 RESID 131 (N): HA 4.187 4.187 4.364 -0.177 RESID 131 (N): C 178.775 178.775 177.400 1.375 RESID 131 (N): CA 54.644 54.644 56.303 -1.659 RESID 131 (N): CB 36.265 36.265 38.056 -1.791 RESID 131 (N): H 8.375 8.375 8.266 0.109 RESID 132 (E): N 118.509 118.509 119.602 -1.093 RESID 132 (E): HA 3.806 3.806 4.128 -0.322 RESID 132 (E): C 179.097 179.097 179.627 -0.530 RESID 132 (E): CA 57.978 57.978 58.702 -0.724 RESID 132 (E): CB 27.372 27.372 29.907 -2.534 RESID 132 (E): H 7.244 7.244 7.672 -0.428 RESID 133 (L): N 120.883 120.883 120.127 0.756 RESID 133 (L): HA 3.878 3.878 4.095 -0.217 RESID 133 (L): C 178.016 178.016 177.558 0.458 RESID 133 (L): CA 56.802 56.802 57.013 -0.211 RESID 133 (L): CB 39.781 39.781 42.326 -2.545 RESID 133 (L): H 7.456 7.456 7.781 -0.325 RESID 134 (F): N 113.000 113.000 115.452 -2.452 RESID 134 (F): HA 4.292 4.292 4.997 -0.705 RESID 134 (F): C 176.258 176.258 175.573 0.685 RESID 134 (F): CA 56.539 56.539 55.337 1.202 RESID 134 (F): CB 37.863 37.863 39.998 -2.135 RESID 134 (F): H 6.935 6.935 8.196 -1.261 RESID 135 (R): N 123.730 123.730 120.584 3.146 RESID 135 (R): HA 3.751 3.751 3.933 -0.182 RESID 135 (R): C 176.957 176.957 176.656 0.301 RESID 135 (R): CA 58.937 58.937 58.480 0.457 RESID 135 (R): CB 28.011 28.011 30.183 -2.172 RESID 135 (R): H 7.141 7.141 7.412 -0.271 RESID 136 (D): N 116.640 116.640 114.030 2.610 RESID 136 (D): HA 4.651 4.651 4.574 0.077 RESID 136 (D): C 175.339 175.339 175.551 -0.212 RESID 136 (D): CA 53.343 53.343 53.804 -0.462 RESID 136 (D): CB 39.598 39.598 42.749 -3.151 RESID 136 (D): H 8.632 8.632 8.383 0.249 RESID 137 (G): N 108.518 108.518 107.044 1.474 RESID 137 (G): C 172.324 172.324 172.379 -0.055 RESID 137 (G): CA 42.795 42.795 44.360 -1.565 RESID 137 (G): H 7.475 7.475 7.755 -0.280 RESID 138 (V): N 120.611 120.611 121.995 -1.384 RESID 138 (V): HA 4.243 4.243 4.439 -0.196 RESID 138 (V): C 174.160 174.160 175.071 -0.911 RESID 138 (V): CA 61.893 61.893 60.302 1.591 RESID 138 (V): CB 30.808 30.808 32.511 -1.703 RESID 138 (V): H 8.180 8.180 8.319 -0.139 RESID 139 (N): N 115.573 115.573 123.359 -7.786 RESID 139 (N): HA 3.878 3.878 4.818 -0.940 RESID 139 (N): C 174.959 174.959 176.460 -1.501 RESID 139 (N): CA 51.025 51.025 52.586 -1.561 RESID 139 (N): CB 38.639 38.639 40.382 -1.743 RESID 139 (N): H 6.261 6.261 8.550 -2.289 RESID 140 (W): N 118.270 118.270 121.158 -2.888 RESID 140 (W): HA 4.521 4.521 4.567 -0.047 RESID 140 (W): C 177.976 177.976 178.273 -0.297 RESID 140 (W): CA 60.135 60.135 60.490 -0.355 RESID 140 (W): CB 29.609 29.609 28.672 0.937 RESID 140 (W): H 8.410 8.410 8.599 -0.189 RESID 141 (G): N 106.190 106.190 106.301 -0.111 RESID 141 (G): C 177.297 177.297 176.503 0.794 RESID 141 (G): CA 46.471 46.471 46.435 0.036 RESID 141 (G): H 8.505 8.505 8.638 -0.133 RESID 142 (R): N 121.325 121.325 122.581 -1.256 RESID 142 (R): HA 4.076 4.076 4.363 -0.287 RESID 142 (R): C 177.457 177.457 178.441 -0.984 RESID 142 (R): CA 57.498 57.498 57.722 -0.224 RESID 142 (R): CB 29.609 29.609 30.262 -0.653 RESID 142 (R): H 8.105 8.105 7.696 0.409 RESID 143 (I): N 120.921 120.921 120.963 -0.042 RESID 143 (I): HA 3.834 3.834 4.120 -0.286 RESID 143 (I): C 177.399 177.399 177.193 0.206 RESID 143 (I): CA 65.889 65.889 64.735 1.154 RESID 143 (I): CB 35.603 35.603 38.678 -3.075 RESID 143 (I): H 7.702 7.702 8.745 -1.042 RESID 144 (V): N 120.613 120.613 119.818 0.795 RESID 144 (V): HA 3.941 3.941 3.820 0.121 RESID 144 (V): C 177.557 177.557 177.024 0.533 RESID 144 (V): CA 67.088 67.088 66.048 1.040 RESID 144 (V): CB 30.089 30.089 31.753 -1.664 RESID 144 (V): H 8.220 8.220 7.781 0.439 RESID 145 (A): N 121.207 121.207 122.833 -1.626 RESID 145 (A): HA 3.834 3.834 3.888 -0.054 RESID 145 (A): C 177.999 177.999 179.198 -1.199 RESID 145 (A): CA 54.062 54.062 54.992 -0.930 RESID 145 (A): CB 16.983 16.983 18.044 -1.061 RESID 145 (A): H 7.543 7.543 7.708 -0.165 RESID 146 (F): N 119.256 119.256 120.133 -0.877 RESID 146 (F): HA 4.643 4.643 4.403 0.240 RESID 146 (F): C 177.299 177.299 176.808 0.491 RESID 146 (F): CA 59.918 59.918 59.623 0.295 RESID 146 (F): CB 37.863 37.863 39.313 -1.450 RESID 146 (F): H 7.996 7.996 7.879 0.117 RESID 147 (F): N 119.810 119.810 120.991 -1.181 RESID 147 (F): HA 3.816 3.816 3.948 -0.132 RESID 147 (F): C 177.399 177.399 176.820 0.579 RESID 147 (F): CA 59.119 59.119 61.038 -1.919 RESID 147 (F): CB 39.438 39.438 38.948 0.490 RESID 147 (F): H 7.832 7.832 8.138 -0.306 RESID 148 (S): N 114.707 114.707 115.925 -1.218 RESID 148 (S): HA 4.057 4.057 3.092 0.965 RESID 148 (S): C 177.357 177.357 176.463 0.894 RESID 148 (S): CA 63.115 63.115 61.136 1.979 RESID 148 (S): CB 61.893 61.893 62.710 -0.817 RESID 148 (S): H 8.416 8.416 7.590 0.826 RESID 149 (F): N 124.318 124.318 120.022 4.296 RESID 149 (F): HA 3.872 3.872 4.333 -0.461 RESID 149 (F): C 176.338 176.338 178.130 -1.792 RESID 149 (F): CA 59.336 59.336 59.640 -0.304 RESID 149 (F): CB 37.281 37.281 38.332 -1.051 RESID 149 (F): H 9.065 9.065 8.293 0.772 RESID 150 (G): N 105.894 105.894 106.862 -0.968 RESID 150 (G): C 176.398 176.398 175.812 0.586 RESID 150 (G): CA 47.030 47.030 46.626 0.404 RESID 150 (G): H 7.932 7.932 8.301 -0.369 RESID 151 (G): N 107.425 107.425 108.037 -0.612 RESID 151 (G): C 174.300 174.300 175.650 -1.350 RESID 151 (G): CA 46.950 46.950 45.298 1.652 RESID 151 (G): H 8.799 8.799 7.787 1.012 RESID 152 (A): N 124.398 124.398 124.459 -0.061 RESID 152 (A): HA 3.945 3.945 4.360 -0.415 RESID 152 (A): C 177.636 177.636 178.080 -0.444 RESID 152 (A): CA 54.142 54.142 54.016 0.126 RESID 152 (A): CB 17.063 17.063 18.857 -1.794 RESID 152 (A): H 8.219 8.219 8.180 0.039 RESID 153 (L): N 118.881 118.881 119.442 -0.561 RESID 153 (L): HA 4.049 4.049 4.208 -0.159 RESID 153 (L): C 179.937 179.937 177.670 2.267 RESID 153 (L): CA 55.204 55.204 57.310 -2.106 RESID 153 (L): CB 40.660 40.660 42.792 -2.132 RESID 153 (L): H 8.148 8.148 7.897 0.251 RESID 154 (C): N 118.887 118.887 118.279 0.608 RESID 154 (C): HA 4.106 4.106 4.164 -0.058 RESID 154 (C): CA 63.674 63.674 62.957 0.717 RESID 154 (C): CB 25.237 25.237 26.571 -1.334 RESID 154 (C): H 8.063 8.063 7.851 0.212 RESID 155 (V): N 118.739 118.739 119.171 -0.432 RESID 155 (V): HA 3.797 3.797 3.921 -0.124 RESID 155 (V): C 177.137 177.137 177.822 -0.685 RESID 155 (V): CA 66.129 66.129 65.517 0.611 RESID 155 (V): CB 30.728 30.728 31.164 -0.436 RESID 155 (V): H 8.020 8.020 8.032 -0.012 RESID 156 (E): N 118.953 118.953 119.892 -0.939 RESID 156 (E): HA 3.853 3.853 4.204 -0.351 RESID 156 (E): C 178.036 178.036 178.625 -0.589 RESID 156 (E): CA 58.138 58.138 58.912 -0.774 RESID 156 (E): CB 27.452 27.452 29.726 -2.274 RESID 156 (E): H 8.053 8.053 7.710 0.343 RESID 157 (S): N 113.391 113.391 115.699 -2.308 RESID 157 (S): C 175.299 175.299 176.971 -1.672 RESID 157 (S): CA 62.373 62.373 61.556 0.817 RESID 157 (S): CB 60.854 60.854 63.002 -2.148 RESID 157 (S): H 7.629 7.629 8.529 -0.900 RESID 158 (V): N 120.560 120.560 119.665 0.895 RESID 158 (V): HA 3.704 3.704 3.625 0.079 RESID 158 (V): C 179.255 179.255 177.479 1.776 RESID 158 (V): CA 65.729 65.729 65.945 -0.216 RESID 158 (V): CB 29.609 29.609 31.602 -1.993 RESID 158 (V): H 7.347 7.347 7.452 -0.105 RESID 159 (D): N 122.842 122.842 120.204 2.638 RESID 159 (D): HA 4.130 4.130 4.538 -0.408 RESID 159 (D): C 177.696 177.696 177.059 0.637 RESID 159 (D): CA 56.619 56.619 56.883 -0.265 RESID 159 (D): CB 39.918 39.918 41.175 -1.257 RESID 159 (D): H 8.291 8.291 7.772 0.519 RESID 160 (K): N 115.755 115.755 117.938 -2.183 RESID 160 (K): HA 4.184 4.184 4.588 -0.404 RESID 160 (K): C 174.839 174.839 175.717 -0.878 RESID 160 (K): CA 55.101 55.101 55.596 -0.495 RESID 160 (K): CB 30.488 30.488 33.304 -2.816 RESID 160 (K): H 7.548 7.548 7.646 -0.098 RESID 161 (E): N 113.992 113.992 117.111 -3.119 RESID 161 (E): HA 3.751 3.751 4.361 -0.610 RESID 161 (E): C 175.781 175.781 175.111 0.670 RESID 161 (E): CA 56.779 56.779 56.560 0.219 RESID 161 (E): CB 25.054 25.054 31.784 -6.730 RESID 161 (E): H 7.846 7.846 8.047 -0.201 RESID 162 (M): N 118.893 118.893 116.526 2.367 RESID 162 (M): HA 3.941 3.941 4.328 -0.387 RESID 162 (M): C 176.597 176.597 176.796 -0.199 RESID 162 (M): CA 52.646 52.646 56.039 -3.393 RESID 162 (M): CB 30.488 30.488 33.168 -2.680 RESID 162 (M): H 8.412 8.412 7.250 1.162 RESID 163 (Q): N 119.335 119.335 121.689 -2.354 RESID 163 (Q): HA 3.797 3.797 4.032 -0.235 RESID 163 (Q): C 177.397 177.397 177.226 0.171 RESID 163 (Q): CA 59.176 59.176 58.867 0.308 RESID 163 (Q): CB 26.093 26.093 28.421 -2.328 RESID 163 (Q): H 8.614 8.614 8.991 -0.377 RESID 164 (V): N 116.963 116.963 118.961 -1.998 RESID 164 (V): HA 3.806 3.806 3.754 0.052 RESID 164 (V): C 175.459 175.459 177.039 -1.580 RESID 164 (V): CA 62.852 62.852 65.097 -2.245 RESID 164 (V): CB 30.089 30.089 31.734 -1.645 RESID 164 (V): H 7.918 7.918 7.686 0.233 RESID 165 (L): N 117.136 117.136 119.457 -2.321 RESID 165 (L): HA 3.825 3.825 4.363 -0.538 RESID 165 (L): C 174.579 174.579 178.549 -3.970 RESID 165 (L): CA 55.683 55.683 57.144 -1.460 RESID 165 (L): CB 39.678 39.678 41.648 -1.970 RESID 165 (L): H 7.734 7.734 8.035 -0.301 RESID 166 (V): N 119.429 119.429 121.258 -1.829 RESID 166 (V): HA 3.724 3.724 3.549 0.175 RESID 166 (V): C 176.817 176.817 177.175 -0.358 RESID 166 (V): CA 66.848 66.848 66.425 0.423 RESID 166 (V): CB 29.370 29.370 31.446 -2.076 RESID 166 (V): H 7.330 7.330 7.533 -0.203 RESID 167 (S): N 110.701 110.701 115.609 -4.908 RESID 167 (S): C 176.737 176.737 176.143 0.594 RESID 167 (S): CA 60.215 60.215 61.817 -1.602 RESID 167 (S): CB 61.654 61.654 62.757 -1.103 RESID 167 (S): H 8.124 8.124 7.826 0.298 RESID 168 (R): N 122.947 122.947 122.890 0.057 RESID 168 (R): HA 3.686 3.686 4.035 -0.349 RESID 168 (R): C 175.439 175.439 178.418 -2.979 RESID 168 (R): CA 57.898 57.898 59.464 -1.566 RESID 168 (R): CB 28.011 28.011 30.291 -2.280 RESID 168 (R): H 6.597 6.597 8.115 -1.518 RESID 169 (I): N 118.197 118.197 117.255 0.942 RESID 169 (I): HA 4.057 4.057 3.929 0.128 RESID 169 (I): C 177.779 177.779 177.587 0.192 RESID 169 (I): CA 64.131 64.131 64.716 -0.585 RESID 169 (I): CB 36.961 36.961 37.504 -0.543 RESID 169 (I): H 7.931 7.931 7.554 0.377 RESID 170 (A): N 119.181 119.181 122.326 -3.145 RESID 170 (A): HA 4.076 4.076 4.043 0.033 RESID 170 (A): C 179.195 179.195 179.329 -0.134 RESID 170 (A): CA 53.902 53.902 55.074 -1.172 RESID 170 (A): CB 16.824 16.824 18.135 -1.311 RESID 170 (A): H 7.644 7.644 7.910 -0.266 RESID 171 (A): N 120.392 120.392 121.379 -0.987 RESID 171 (A): HA 3.968 3.968 4.179 -0.211 RESID 171 (A): C 180.833 180.833 179.783 1.050 RESID 171 (A): CA 54.142 54.142 54.251 -0.109 RESID 171 (A): CB 16.504 16.504 18.295 -1.791 RESID 171 (A): H 7.251 7.251 7.801 -0.550 RESID 172 (W): N 121.353 121.353 119.494 1.859 RESID 172 (W): HA 4.466 4.466 4.068 0.398 RESID 172 (W): C 178.136 178.136 178.294 -0.158 RESID 172 (W): CA 57.019 57.019 59.962 -2.943 RESID 172 (W): CB 27.292 27.292 28.720 -1.428 RESID 172 (W): H 8.942 8.942 8.266 0.676 RESID 173 (M): N 117.231 117.231 118.237 -1.006 RESID 173 (M): HA 4.130 4.130 4.349 -0.219 RESID 173 (M): C 176.158 176.158 178.569 -2.411 RESID 173 (M): CA 60.238 60.238 59.572 0.666 RESID 173 (M): CB 28.833 28.833 32.501 -3.668 RESID 173 (M): H 8.850 8.850 8.155 0.695 RESID 174 (A): N 120.883 120.883 121.142 -0.259 RESID 174 (A): HA 4.057 4.057 4.119 -0.062 RESID 174 (A): C 178.875 178.875 179.728 -0.853 RESID 174 (A): CA 54.861 54.861 55.296 -0.435 RESID 174 (A): CB 16.687 16.687 18.177 -1.490 RESID 174 (A): H 8.179 8.179 7.930 0.249 RESID 175 (T): N 116.606 116.606 117.913 -1.307 RESID 175 (T): HA 4.057 4.057 4.234 -0.177 RESID 175 (T): C 174.782 174.782 176.719 -1.937 RESID 175 (T): CA 66.209 66.209 67.531 -1.322 RESID 175 (T): CB 68.046 68.046 69.244 -1.198 RESID 175 (T): H 8.533 8.533 8.646 -0.113 RESID 176 (Y): N 123.299 123.299 122.224 1.075 RESID 176 (Y): HA 4.130 4.130 4.506 -0.376 RESID 176 (Y): C 179.255 179.255 177.874 1.381 RESID 176 (Y): CA 62.373 62.373 61.568 0.805 RESID 176 (Y): CB 37.863 37.863 38.899 -1.036 RESID 176 (Y): H 8.839 8.839 8.272 0.567 RESID 177 (L): N 119.582 119.582 121.679 -2.097 RESID 177 (L): HA 3.723 3.723 4.013 -0.290 RESID 177 (L): C 177.979 177.979 177.890 0.089 RESID 177 (L): CA 58.457 58.457 58.343 0.114 RESID 177 (L): CB 41.276 41.276 42.531 -1.255 RESID 177 (L): H 8.762 8.762 8.652 0.110 RESID 178 (N): N 117.329 117.329 114.506 2.823 RESID 178 (N): HA 4.224 4.224 4.562 -0.338 RESID 178 (N): C 176.021 176.021 176.867 -0.846 RESID 178 (N): CA 55.843 55.843 55.038 0.805 RESID 178 (N): CB 38.103 38.103 38.466 -0.363 RESID 178 (N): H 8.343 8.343 8.335 0.008 RESID 179 (D): N 115.272 115.272 120.632 -5.360 RESID 179 (D): HA 4.689 4.689 4.308 0.381 RESID 179 (D): C 177.557 177.557 176.261 1.296 RESID 179 (D): CA 55.900 55.900 56.751 -0.851 RESID 179 (D): CB 39.279 39.279 41.057 -1.778 RESID 179 (D): H 8.440 8.440 8.073 0.367 RESID 180 (H): N 111.652 111.652 113.974 -2.322 RESID 180 (H): HA 4.319 4.319 4.689 -0.370 RESID 180 (H): C 175.479 175.479 176.382 -0.903 RESID 180 (H): CA 55.421 55.421 56.830 -1.409 RESID 180 (H): CB 29.609 29.609 32.183 -2.574 RESID 180 (H): H 8.095 8.095 7.423 0.672 RESID 181 (L): N 116.951 116.951 121.631 -4.680 RESID 181 (L): HA 4.346 4.346 4.247 0.099 RESID 181 (L): C 176.160 176.160 178.090 -1.930 RESID 181 (L): CA 55.021 55.021 56.795 -1.774 RESID 181 (L): CB 41.756 41.756 41.855 -0.099 RESID 181 (L): H 7.203 7.203 7.772 -0.569 RESID 182 (E): N 121.444 121.444 121.403 0.041 RESID 182 (E): HA 4.020 4.020 4.202 -0.182 RESID 182 (E): CA 61.014 61.014 60.782 0.232 RESID 182 (E): CB 25.956 25.956 27.261 -1.305 RESID 182 (E): H 8.584 8.584 8.146 0.438 RESID 184 (W): N 117.788 117.788 120.633 -2.845 RESID 184 (W): C 179.217 179.217 177.552 1.665 RESID 184 (W): CA 65.672 65.672 60.633 5.039 RESID 184 (W): CB 29.073 29.073 29.389 -0.316 RESID 184 (W): H 7.065 7.065 7.600 -0.535 RESID 185 (I): N 121.986 121.986 117.190 4.796 RESID 185 (I): HA 3.909 3.909 3.741 0.168 RESID 185 (I): C 178.655 178.655 178.903 -0.248 RESID 185 (I): CA 65.272 65.272 64.525 0.747 RESID 185 (I): CB 35.945 35.945 38.245 -2.300 RESID 185 (I): H 8.397 8.397 7.967 0.430 RESID 186 (Q): N 116.438 116.438 120.966 -4.528 RESID 186 (Q): HA 3.834 3.834 3.973 -0.139 RESID 186 (Q): C 179.035 179.035 177.781 1.254 RESID 186 (Q): CA 57.818 57.818 59.089 -1.270 RESID 186 (Q): CB 26.813 26.813 28.811 -1.998 RESID 186 (Q): H 8.363 8.363 8.129 0.234 RESID 187 (E): N 118.723 118.723 116.887 1.836 RESID 187 (E): HA 3.914 3.914 4.027 -0.113 RESID 187 (E): C 176.458 176.458 177.391 -0.933 RESID 187 (E): CA 57.019 57.019 57.495 -0.476 RESID 187 (E): CB 28.411 28.411 29.026 -0.615 RESID 187 (E): H 7.507 7.507 8.406 -0.899 RESID 188 (N): N 116.679 116.679 116.111 0.568 RESID 188 (N): HA 4.292 4.292 4.257 0.035 RESID 188 (N): C 173.620 173.620 175.786 -2.166 RESID 188 (N): CA 52.863 52.863 54.679 -1.816 RESID 188 (N): CB 36.721 36.721 38.728 -2.007 RESID 188 (N): H 7.090 7.090 7.443 -0.353 RESID 189 (G): N 104.897 104.897 105.487 -0.590 RESID 189 (G): C 175.658 175.658 173.615 2.043 RESID 189 (G): CA 44.792 44.792 44.580 0.212 RESID 189 (G): H 7.339 7.339 7.371 -0.032 RESID 190 (G): N 108.267 108.267 107.329 0.938 RESID 190 (G): C 173.021 173.021 175.221 -2.200 RESID 190 (G): CA 43.354 43.354 44.418 -1.064 RESID 190 (G): H 8.454 8.454 7.371 1.083 RESID 191 (W): N 118.009 118.009 125.397 -7.388 RESID 191 (W): HA 4.319 4.319 4.438 -0.119 RESID 191 (W): C 178.136 178.136 177.613 0.523 RESID 191 (W): CA 59.416 59.416 60.937 -1.521 RESID 191 (W): CB 28.650 28.650 29.719 -1.069 RESID 191 (W): H 8.684 8.684 8.424 0.260 RESID 192 (D): N 117.348 117.348 118.015 -0.667 RESID 192 (D): HA 4.243 4.243 4.443 -0.200 RESID 192 (D): C 179.058 179.058 177.873 1.185 RESID 192 (D): CA 56.859 56.859 57.311 -0.452 RESID 192 (D): CB 39.279 39.279 40.194 -0.915 RESID 192 (D): H 8.843 8.843 8.803 0.040 RESID 193 (T): N 116.159 116.159 115.047 1.112 RESID 193 (T): HA 4.373 4.373 4.299 0.074 RESID 193 (T): C 174.979 174.979 176.284 -1.305 RESID 193 (T): CA 65.649 65.649 65.226 0.423 RESID 193 (T): CB 67.327 67.327 69.130 -1.803 RESID 193 (T): H 7.442 7.442 7.788 -0.346 RESID 194 (F): N 121.832 121.832 122.247 -0.415 RESID 194 (F): HA 4.280 4.280 4.368 -0.088 RESID 194 (F): C 176.418 176.418 176.300 0.118 RESID 194 (F): CA 61.014 61.014 59.837 1.177 RESID 194 (F): CB 36.881 36.881 39.376 -2.495 RESID 194 (F): H 6.528 6.528 8.246 -1.718 RESID 195 (V): N 117.028 117.028 118.405 -1.377 RESID 195 (V): HA 3.724 3.724 3.458 0.266 RESID 195 (V): C 178.078 178.078 177.840 0.238 RESID 195 (V): CA 65.752 65.752 65.006 0.746 RESID 195 (V): CB 30.488 30.488 31.538 -1.050 RESID 195 (V): H 7.765 7.765 7.754 0.011 RESID 196 (E): N 120.188 120.188 116.818 3.370 RESID 196 (E): HA 3.968 3.968 4.173 -0.205 RESID 196 (E): C 177.976 177.976 176.921 1.055 RESID 196 (E): CA 58.320 58.320 57.105 1.215 RESID 196 (E): CB 28.673 28.673 30.330 -1.657 RESID 196 (E): H 7.489 7.489 8.303 -0.814 RESID 197 (L): N 117.167 117.167 117.000 0.167 RESID 197 (L): HA 3.833 3.833 4.041 -0.208 RESID 197 (L): C 178.376 178.376 177.341 1.035 RESID 197 (L): CA 55.900 55.900 55.910 -0.010 RESID 197 (L): CB 42.395 42.395 40.677 1.718 RESID 197 (L): H 7.585 7.585 7.520 0.065 RESID 198 (Y): N 115.527 115.527 119.329 -3.802 RESID 198 (Y): HA 4.184 4.184 4.329 -0.145 RESID 198 (Y): C 176.577 176.577 176.594 -0.017 RESID 198 (Y): CA 58.377 58.377 59.905 -1.528 RESID 198 (Y): CB 37.521 37.521 38.721 -1.200 RESID 198 (Y): H 8.076 8.076 8.306 -0.230 RESID 199 (G): N 108.390 108.390 105.180 3.210 RESID 199 (G): C 173.640 173.640 174.533 -0.893 RESID 199 (G): CA 44.553 44.553 44.923 -0.370 RESID 199 (G): H 8.051 8.051 7.879 0.172 RESID 200 (N): N 118.395 118.395 117.158 1.237 RESID 200 (N): HA 4.484 4.484 4.415 0.069 RESID 200 (N): C 175.081 175.081 174.624 0.457 RESID 200 (N): CA 52.784 52.784 54.007 -1.223 RESID 200 (N): CB 37.441 37.441 37.390 0.051 RESID 200 (N): H 8.334 8.334 8.100 0.234 RESID 201 (N): N 118.832 118.832 115.942 2.890 RESID 201 (N): HA 4.540 4.540 4.646 -0.106 RESID 201 (N): C 175.239 175.239 175.487 -0.248 RESID 201 (N): CA 55.660 55.660 52.935 2.725 RESID 201 (N): CB 37.441 37.441 38.001 -0.560 RESID 201 (N): H 8.368 8.368 8.521 -0.153 RESID 202 (A): N 123.342 123.342 122.494 0.848 RESID 202 (A): HA 4.243 4.243 4.475 -0.232 RESID 202 (A): C 178.056 178.056 176.785 1.271 RESID 202 (A): CA 52.384 52.384 54.206 -1.822 RESID 202 (A): CB 17.543 17.543 19.557 -2.014 RESID 202 (A): H 8.096 8.096 8.132 -0.036 RESID 203 (A): N 121.662 121.662 117.909 3.753 RESID 203 (A): HA 4.076 4.076 4.332 -0.256 RESID 203 (A): C 178.056 178.056 176.223 1.833 RESID 203 (A): CA 52.224 52.224 51.792 0.432 RESID 203 (A): CB 17.303 17.303 18.818 -1.515 RESID 203 (A): H 8.056 8.056 8.147 -0.091 RESID 204 (A): N 122.194 122.194 122.715 -0.521 RESID 204 (A): HA 3.968 3.968 3.979 -0.011 RESID 204 (A): C 178.516 178.516 177.324 1.192 RESID 204 (A): CA 52.384 52.384 52.919 -0.535 RESID 204 (A): CB 17.303 17.303 17.315 -0.012 RESID 204 (A): H 7.958 7.958 8.391 -0.433 RESID 205 (E): N 118.602 118.602 116.290 2.312 RESID 205 (E): HA 3.995 3.995 4.023 -0.028 RESID 205 (E): C 177.137 177.137 175.513 1.624 RESID 205 (E): CA 56.699 56.699 57.258 -0.559 RESID 205 (E): CB 28.411 28.411 28.355 0.056 RESID 205 (E): H 8.206 8.206 8.552 -0.346 RESID 206 (S): N 115.357 115.357 115.838 -0.481 RESID 206 (S): HA 4.184 4.184 4.350 -0.166 RESID 206 (S): C 174.719 174.719 174.425 0.294 RESID 206 (S): CA 58.377 58.377 59.682 -1.305 RESID 206 (S): CB 62.373 62.373 63.757 -1.384 RESID 206 (S): H 8.052 8.052 8.202 -0.150 RESID 207 (R): N 121.838 121.838 119.729 2.109 RESID 207 (R): HA 4.157 4.157 4.600 -0.443 RESID 207 (R): C 175.978 175.978 174.965 1.013 RESID 207 (R): CA 55.740 55.740 55.772 -0.032 RESID 207 (R): CB 28.571 28.571 32.054 -3.483 RESID 207 (R): H 8.007 8.007 8.284 -0.277 RESID 208 (K): N 121.204 121.204 120.214 0.990 RESID 208 (K): HA 4.211 4.211 4.923 -0.712 RESID 208 (K): C 177.157 177.157 175.978 1.179 RESID 208 (K): CA 56.220 56.220 56.336 -0.115 RESID 208 (K): CB 31.128 31.128 34.141 -3.013 RESID 208 (K): H 8.178 8.178 8.498 -0.320 RESID 209 (G): N 109.526 109.526 109.345 0.181 RESID 209 (G): C 173.900 173.900 173.839 0.061 RESID 209 (G): CA 44.553 44.553 45.688 -1.135 RESID 209 (G): H 8.347 8.347 8.022 0.325 RESID 210 (Q): N 119.207 119.207 119.560 -0.353 RESID 210 (Q): HA 4.157 4.157 4.099 0.058 RESID 210 (Q): C 176.877 176.877 176.135 0.742 RESID 210 (Q): CA 55.101 55.101 56.245 -1.144 RESID 210 (Q): CB 28.011 28.011 28.593 -0.582 RESID 210 (Q): H 8.060 8.060 8.402 -0.342 RESID 211 (E): N 121.114 121.114 118.633 2.481 RESID 211 (E): HA 4.187 4.187 4.219 -0.032 RESID 211 (E): C 175.741 175.741 175.998 -0.257 RESID 211 (E): CA 56.300 56.300 58.115 -1.815 RESID 211 (E): CB 28.913 28.913 30.088 -1.175 RESID 211 (E): H 8.519 8.519 8.705 -0.186 N HA C CA CB H RESID 4 (M): 4.524 -0.735 1.023 -1.701 -4.416 0.421 RESID 5 (S): 0.506 -0.940 -1.455 -0.099 -1.367 -0.101 RESID 6 (Q): 1.899 -0.184 -0.403 -1.118 -0.245 -0.497 RESID 7 (S): 0.856 0.284 -0.732 -3.818 -0.760 -0.319 RESID 8 (N): 0.057 0.131 -0.154 -1.123 -0.790 -0.421 RESID 9 (R): -1.230 -0.181 -1.225 -0.708 1.146 -0.596 RESID 10 (E): -3.411 -0.295 0.599 -0.415 -0.357 0.210 RESID 11 (L): 0.701 0.236 -0.992 -0.791 -1.761 -0.380 RESID 12 (V): 1.657 -0.408 -1.028 1.786 0.010 0.059 RESID 13 (V): -5.552 0.221 0.857 -1.132 -2.845 0.197 RESID 14 (D): -0.690 -0.415 -0.752 0.604 1.620 -0.666 RESID 15 (F): 0.477 -0.109 0.116 0.843 -0.685 0.614 RESID 16 (L): -4.965 -0.242 -3.187 -0.144 -1.227 0.695 RESID 17 (S): -1.311 0.199 0.389 -0.010 -1.375 0.126 RESID 18 (Y): 1.504 0.078 0.718 -2.046 -2.033 -0.206 RESID 19 (K): 1.243 -0.114 0.937 -1.877 -3.331 0.520 RESID 20 (L): -1.955 -0.070 1.180 -0.207 -2.100 -0.139 RESID 21 (S): 3.187 0.283 1.552 -0.961 -0.979 -0.020 RESID 22 (Q): 1.844 -0.096 0.190 -0.297 -1.595 -0.000 RESID 23 (K): 1.669 0.415 -1.831 -3.191 -2.475 -0.128 RESID 24 (G): -3.591 ----- -1.427 -1.940 ----- -0.086 RESID 25 (Y): 2.307 0.231 -0.152 -0.714 3.119 -0.323 RESID 26 (S): 1.036 -0.351 -1.559 -3.207 -1.097 0.080 RESID 27 (W): 5.062 -0.561 -1.457 -2.332 -0.237 0.134 RESID 28 (S): -0.145 -0.217 1.633 -0.704 -1.090 -0.417 RESID 29 (Q): -0.473 -0.098 3.336 -1.989 -1.881 -1.131 RESID 30 (F): -2.664 -0.109 0.728 -0.846 -2.085 -1.012 RESID 31 (S): -0.776 0.114 -0.188 -1.268 1.595 -0.569 RESID 32 (D): 6.012 0.588 -0.447 -1.987 0.278 -0.291 RESID 33 (V): 2.030 -0.024 0.726 -2.260 0.352 0.430 RESID 34 (E): 5.389 -0.052 1.517 -2.184 0.382 0.661 RESID 35 (E): -0.540 -0.357 0.375 1.027 -1.341 0.198 RESID 36 (N): -0.193 -0.231 -0.715 -0.701 -2.005 -0.020 RESID 37 (R): 0.364 -0.183 1.339 -0.649 -0.765 0.160 RESID 38 (T): -0.671 -0.171 0.503 -1.286 -0.522 -0.502 RESID 39 (E): 0.589 -0.446 -0.162 -0.679 -0.387 -0.117 RESID 40 (A): -1.212 -0.540 ----- -0.155 -2.406 0.191 RESID 42 (E): 5.412 -0.368 1.767 -0.194 -1.501 0.752 RESID 43 (G): -0.060 ----- 0.115 -1.861 ----- -0.344 RESID 44 (T): -0.987 -0.213 0.759 -0.838 -1.392 -0.004 RESID 45 (E): 2.306 0.040 0.880 -0.796 -1.091 0.047 RESID 46 (S): 2.896 -0.349 0.878 0.320 -1.614 0.024 RESID 47 (E): 0.284 ----- -0.304 -1.381 -2.703 0.325 RESID 48 (M): 2.649 -0.073 1.688 -0.975 -2.773 -0.085 RESID 49 (E): 9.162 -0.095 0.221 -0.837 1.826 -0.121 RESID 50 (T): 6.488 0.056 ----- -1.972 -0.423 0.644 RESID 52 (S): -4.674 -0.353 0.572 -0.538 -0.745 0.099 RESID 53 (A): 3.049 0.022 0.609 -2.268 -0.128 -0.472 RESID 54 (I): 3.720 -0.211 0.738 -0.025 -2.342 -0.081 RESID 55 (N): 4.443 -0.241 0.274 -0.710 -2.579 -0.089 RESID 56 (G): 0.942 ----- -1.511 -0.933 ----- -0.059 RESID 57 (N): -1.480 0.082 ----- -5.192 -0.340 -0.650 RESID 59 (S): 3.874 -0.057 1.336 -0.727 -1.229 -0.071 RESID 60 (W): 2.199 -0.725 1.663 -0.756 0.326 -0.122 RESID 61 (H): 6.056 -0.510 1.658 -0.804 0.059 -0.424 RESID 62 (L): 4.072 0.118 1.252 -0.835 -0.682 -0.433 RESID 63 (A): 5.032 0.064 3.260 -1.603 -1.353 0.384 RESID 64 (D): -1.322 -0.589 -1.118 -1.480 -1.918 -0.484 RESID 65 (S): 1.722 -0.112 ----- -1.217 -1.858 0.268 RESID 67 (A): -0.655 0.061 0.268 -1.690 -1.410 -0.238 RESID 68 (V): 0.335 -0.151 ----- -1.587 0.214 -0.326 RESID 69 (N): -4.027 -0.847 0.732 -0.647 -0.701 -0.076 RESID 70 (G): -2.050 ----- 2.737 -0.727 ----- -0.128 RESID 71 (A): -0.903 -1.033 -2.509 -1.208 -2.060 -0.554 RESID 72 (T): 1.359 -0.332 1.895 -0.356 -1.608 -0.092 RESID 73 (G): 1.040 ----- 2.712 -0.550 ----- -0.939 RESID 74 (H): -0.288 -1.004 1.196 3.499 -3.241 0.055 RESID 75 (S): 0.515 0.135 -0.298 1.413 -0.817 0.470 RESID 76 (S): 2.351 -0.092 0.743 0.965 -2.067 -0.283 RESID 77 (S): 0.734 0.326 0.218 -2.093 -0.198 -0.497 RESID 78 (L): 0.462 0.065 0.773 -0.281 -1.468 0.206 RESID 79 (D): -4.832 -0.441 0.273 -0.298 1.075 -0.614 RESID 80 (A): 1.185 -0.014 -3.476 -1.015 -1.566 0.055 RESID 81 (R): -3.747 -0.639 -0.182 4.249 0.724 -0.780 RESID 82 (E): 0.603 -0.176 0.500 -0.099 -0.391 0.226 RESID 83 (V): 4.772 0.270 1.325 -1.302 -0.174 0.617 RESID 84 (I): 2.356 -0.449 ----- -0.448 -0.374 -0.085 RESID 86 (M): 5.789 -0.060 -2.310 -2.293 -3.415 -0.207 RESID 87 (A): 3.554 -0.120 ----- -3.929 -1.233 0.792 RESID 88 (A): -1.874 0.192 1.894 -2.423 -0.796 -0.502 RESID 89 (V): 2.662 0.320 0.665 -3.465 -0.678 -0.036 RESID 90 (K): 5.738 -0.238 -1.429 -0.636 -3.083 0.914 RESID 91 (Q): -3.527 -0.202 -2.820 1.013 -3.218 0.116 RESID 92 (A): -4.131 -0.151 0.126 -1.398 -1.691 -0.588 RESID 93 (L): 2.704 0.010 0.192 0.104 -0.746 0.318 RESID 94 (R): -0.993 -0.080 0.296 0.509 -1.457 -0.175 RESID 95 (E): -3.696 -0.193 1.204 -1.046 -1.736 -0.537 RESID 96 (A): 1.924 -0.294 1.472 -0.494 -0.769 0.778 RESID 97 (G): 2.493 ----- -0.603 -0.557 ----- 0.859 RESID 98 (D): -0.176 -0.210 0.807 -0.595 -2.634 -0.087 RESID 99 (E): 0.539 0.060 -0.402 -3.965 -1.252 0.067 RESID 100 (F): 3.613 -0.370 1.621 -2.837 -7.741 0.943 RESID 101 (E): -4.053 -0.259 -0.983 -1.968 -1.367 -0.583 RESID 102 (L): -2.446 -0.174 ----- 0.257 -2.157 -0.654 RESID 103 (R): -2.548 0.442 -0.196 -0.053 1.334 -0.396 RESID 104 (Y): 5.165 ----- -0.118 -1.761 -3.751 0.704 RESID 105 (R): 1.150 -0.227 -0.704 0.134 -0.967 -0.620 RESID 106 (R): 1.362 -0.397 1.172 -3.212 -3.496 0.275 RESID 107 (A): -0.826 -0.159 -0.030 1.431 -1.290 -0.098 RESID 108 (F): 5.512 -0.974 -0.582 -0.056 -1.701 0.298 RESID 109 (S): -0.876 -0.489 1.146 -3.189 ----- -0.787 RESID 110 (D): -3.210 -0.018 -0.254 -0.408 -2.751 -0.281 RESID 111 (L): 0.240 0.012 -0.546 -0.190 -0.529 -0.027 RESID 112 (T): -5.316 0.390 1.073 -1.773 -0.762 0.438 RESID 113 (S): 0.758 -0.127 -1.155 -1.365 -0.865 -0.008 RESID 114 (Q): -2.949 -0.349 -0.722 -1.731 -1.176 0.207 RESID 115 (L): 0.438 -0.492 -0.252 2.185 1.178 -0.596 RESID 116 (H): 3.044 -0.211 -2.016 -0.936 -1.486 0.838 RESID 117 (I): 2.064 0.323 1.173 -1.189 1.156 1.486 RESID 118 (T): -1.338 -0.720 ----- -0.780 -6.251 0.124 RESID 120 (G): -4.982 ----- 4.727 -1.725 ----- 0.304 RESID 121 (T): -3.418 -0.070 1.832 -3.874 -5.473 -0.491 RESID 122 (A): -1.429 0.339 -1.337 -1.562 1.669 -0.474 RESID 123 (Y): 2.080 0.762 -1.926 0.060 -1.012 1.083 RESID 124 (Q): -3.095 -0.127 -0.302 -0.345 -1.621 0.162 RESID 125 (S): -2.072 -0.013 3.473 0.005 -1.489 -0.409 RESID 126 (F): -8.659 0.262 -2.141 1.289 -1.255 -1.223 RESID 127 (E): 0.224 0.285 -1.520 -0.977 -0.438 0.307 RESID 128 (Q): -5.172 -0.245 0.059 -0.797 -1.821 0.059 RESID 129 (V): -1.719 0.012 0.552 -0.974 -1.601 -0.560 RESID 130 (V): -0.011 0.321 -0.498 -6.765 -0.904 0.491 RESID 131 (N): -1.226 -0.177 1.375 -1.659 -1.791 0.109 RESID 132 (E): -1.093 -0.322 -0.530 -0.724 -2.534 -0.428 RESID 133 (L): 0.756 -0.217 0.458 -0.211 -2.545 -0.325 RESID 134 (F): -2.452 -0.705 0.685 1.202 -2.135 -1.261 RESID 135 (R): 3.146 -0.182 0.301 0.457 -2.172 -0.271 RESID 136 (D): 2.610 0.077 -0.212 -0.462 -3.151 0.249 RESID 137 (G): 1.474 ----- -0.055 -1.565 ----- -0.280 RESID 138 (V): -1.384 -0.196 -0.911 1.591 -1.703 -0.139 RESID 139 (N): -7.786 -0.940 -1.501 -1.561 -1.743 -2.289 RESID 140 (W): -2.888 -0.047 -0.297 -0.355 0.937 -0.189 RESID 141 (G): -0.111 ----- 0.794 0.036 ----- -0.133 RESID 142 (R): -1.256 -0.287 -0.984 -0.224 -0.653 0.409 RESID 143 (I): -0.042 -0.286 0.206 1.154 -3.075 -1.042 RESID 144 (V): 0.795 0.121 0.533 1.040 -1.664 0.439 RESID 145 (A): -1.626 -0.054 -1.199 -0.930 -1.061 -0.165 RESID 146 (F): -0.877 0.240 0.491 0.295 -1.450 0.117 RESID 147 (F): -1.181 -0.132 0.579 -1.919 0.490 -0.306 RESID 148 (S): -1.218 0.965 0.894 1.979 -0.817 0.826 RESID 149 (F): 4.296 -0.461 -1.792 -0.304 -1.051 0.772 RESID 150 (G): -0.968 ----- 0.586 0.404 ----- -0.369 RESID 151 (G): -0.612 ----- -1.350 1.652 ----- 1.012 RESID 152 (A): -0.061 -0.415 -0.444 0.126 -1.794 0.039 RESID 153 (L): -0.561 -0.159 2.267 -2.106 -2.132 0.251 RESID 154 (C): 0.608 -0.058 ----- 0.717 -1.334 0.212 RESID 155 (V): -0.432 -0.124 -0.685 0.611 -0.436 -0.012 RESID 156 (E): -0.939 -0.351 -0.589 -0.774 -2.274 0.343 RESID 157 (S): -2.308 ----- -1.672 0.817 -2.148 -0.900 RESID 158 (V): 0.895 0.079 1.776 -0.216 -1.993 -0.105 RESID 159 (D): 2.638 -0.408 0.637 -0.265 -1.257 0.519 RESID 160 (K): -2.183 -0.404 -0.878 -0.495 -2.816 -0.098 RESID 161 (E): -3.119 -0.610 0.670 0.219 -6.730 -0.201 RESID 162 (M): 2.367 -0.387 -0.199 -3.393 -2.680 1.162 RESID 163 (Q): -2.354 -0.235 0.171 0.308 -2.328 -0.377 RESID 164 (V): -1.998 0.052 -1.580 -2.245 -1.645 0.233 RESID 165 (L): -2.321 -0.538 -3.970 -1.460 -1.970 -0.301 RESID 166 (V): -1.829 0.175 -0.358 0.423 -2.076 -0.203 RESID 167 (S): -4.908 ----- 0.594 -1.602 -1.103 0.298 RESID 168 (R): 0.057 -0.349 -2.979 -1.566 -2.280 -1.518 RESID 169 (I): 0.942 0.128 0.192 -0.585 -0.543 0.377 RESID 170 (A): -3.145 0.033 -0.134 -1.172 -1.311 -0.266 RESID 171 (A): -0.987 -0.211 1.050 -0.109 -1.791 -0.550 RESID 172 (W): 1.859 0.398 -0.158 -2.943 -1.428 0.676 RESID 173 (M): -1.006 -0.219 -2.411 0.666 -3.668 0.695 RESID 174 (A): -0.259 -0.062 -0.853 -0.435 -1.490 0.249 RESID 175 (T): -1.307 -0.177 -1.937 -1.322 -1.198 -0.113 RESID 176 (Y): 1.075 -0.376 1.381 0.805 -1.036 0.567 RESID 177 (L): -2.097 -0.290 0.089 0.114 -1.255 0.110 RESID 178 (N): 2.823 -0.338 -0.846 0.805 -0.363 0.008 RESID 179 (D): -5.360 0.381 1.296 -0.851 -1.778 0.367 RESID 180 (H): -2.322 -0.370 -0.903 -1.409 -2.574 0.672 RESID 181 (L): -4.680 0.099 -1.930 -1.774 -0.099 -0.569 RESID 182 (E): 0.041 -0.182 ----- 0.232 -1.305 0.438 RESID 184 (W): -2.845 ----- 1.665 5.039 -0.316 -0.535 RESID 185 (I): 4.796 0.168 -0.248 0.747 -2.300 0.430 RESID 186 (Q): -4.528 -0.139 1.254 -1.270 -1.998 0.234 RESID 187 (E): 1.836 -0.113 -0.933 -0.476 -0.615 -0.899 RESID 188 (N): 0.568 0.035 -2.166 -1.816 -2.007 -0.353 RESID 189 (G): -0.590 ----- 2.043 0.212 ----- -0.032 RESID 190 (G): 0.938 ----- -2.200 -1.064 ----- 1.083 RESID 191 (W): -7.388 -0.119 0.523 -1.521 -1.069 0.260 RESID 192 (D): -0.667 -0.200 1.185 -0.452 -0.915 0.040 RESID 193 (T): 1.112 0.074 -1.305 0.423 -1.803 -0.346 RESID 194 (F): -0.415 -0.088 0.118 1.177 -2.495 -1.718 RESID 195 (V): -1.377 0.266 0.238 0.746 -1.050 0.011 RESID 196 (E): 3.370 -0.205 1.055 1.215 -1.657 -0.814 RESID 197 (L): 0.167 -0.208 1.035 -0.010 1.718 0.065 RESID 198 (Y): -3.802 -0.145 -0.017 -1.528 -1.200 -0.230 RESID 199 (G): 3.210 ----- -0.893 -0.370 ----- 0.172 RESID 200 (N): 1.237 0.069 0.457 -1.223 0.051 0.234 RESID 201 (N): 2.890 -0.106 -0.248 2.725 -0.560 -0.153 RESID 202 (A): 0.848 -0.232 1.271 -1.822 -2.014 -0.036 RESID 203 (A): 3.753 -0.256 1.833 0.432 -1.515 -0.091 RESID 204 (A): -0.521 -0.011 1.192 -0.535 -0.012 -0.433 RESID 205 (E): 2.312 -0.028 1.624 -0.559 0.056 -0.346 RESID 206 (S): -0.481 -0.166 0.294 -1.305 -1.384 -0.150 RESID 207 (R): 2.109 -0.443 1.013 -0.032 -3.483 -0.277 RESID 208 (K): 0.990 -0.712 1.179 -0.115 -3.013 -0.320 RESID 209 (G): 0.181 ----- 0.061 -1.135 ----- 0.325 RESID 210 (Q): -0.353 0.058 0.742 -1.144 -0.582 -0.342 RESID 211 (E): 2.481 -0.032 -0.257 -1.815 -1.175 -0.186 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 202 Average Difference: -0.077 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 211 Average Difference: 0.109 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.331 ppm Count: 190 Average Difference: -0.096 +/- 1.331 ppm DATA CS_STAT_INFO CA RMS: 1.601 ppm Count: 202 Average Difference: 0.708 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 2.026 ppm Count: 186 Average Difference: 1.316 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 202 Average Difference: 0.057 +/- 0.526 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 117.912 -0.623 RESID 2 (H): CA 56.562 56.562 56.357 0.205 RESID 2 (H): CB 38.023 38.023 30.165 7.859 RESID 2 (H): H 7.364 7.364 8.243 -0.879 RESID 4 (M): N 119.272 119.272 122.328 -3.056 RESID 4 (M): HA 4.120 4.120 4.394 -0.274 RESID 4 (M): C 176.438 176.438 175.737 0.701 RESID 4 (M): CA 55.341 55.341 54.421 0.920 RESID 4 (M): CB 29.313 29.313 31.689 -2.376 RESID 4 (M): H 8.114 8.114 8.394 -0.280 RESID 5 (S): N 116.171 116.171 116.302 -0.131 RESID 5 (S): HA 4.169 4.169 4.092 0.077 RESID 5 (S): C 174.320 174.320 173.638 0.682 RESID 5 (S): CA 57.898 57.898 59.088 -1.190 RESID 5 (S): CB 62.533 62.533 62.379 0.154 RESID 5 (S): H 8.224 8.224 8.233 -0.009 RESID 6 (Q): N 122.317 122.317 115.644 6.673 RESID 6 (Q): HA 4.224 4.224 3.909 0.315 RESID 6 (Q): C 176.418 176.418 176.042 0.376 RESID 6 (Q): CA 55.900 55.900 56.486 -0.586 RESID 6 (Q): CB 28.810 28.810 26.624 2.186 RESID 6 (Q): H 8.333 8.333 8.142 0.191 RESID 7 (S): N 116.584 116.584 114.767 1.817 RESID 7 (S): HA 4.292 4.292 3.877 0.415 RESID 7 (S): C 175.441 175.441 175.608 -0.167 RESID 7 (S): CA 57.681 57.681 61.424 -3.743 RESID 7 (S): CB 61.916 61.916 62.717 -0.801 RESID 7 (S): H 8.221 8.221 7.654 0.567 RESID 8 (N): N 119.382 119.382 119.288 0.094 RESID 8 (N): HA 4.508 4.508 4.657 -0.149 RESID 8 (N): C 177.259 177.259 177.228 0.031 RESID 8 (N): CA 55.284 55.284 56.895 -1.611 RESID 8 (N): CB 36.664 36.664 38.471 -1.807 RESID 8 (N): H 8.388 8.388 8.882 -0.494 RESID 9 (R): N 119.216 119.216 119.797 -0.581 RESID 9 (R): HA 3.865 3.865 4.038 -0.173 RESID 9 (R): C 176.817 176.817 178.210 -1.393 RESID 9 (R): CA 58.879 58.879 59.244 -0.365 RESID 9 (R): CB 31.310 31.310 29.934 1.376 RESID 9 (R): H 7.814 7.814 8.462 -0.648 RESID 10 (E): N 117.009 117.009 119.075 -2.066 RESID 10 (E): HA 3.833 3.833 4.126 -0.293 RESID 10 (E): C 179.475 179.475 178.862 0.613 RESID 10 (E): CA 58.800 58.800 58.972 -0.172 RESID 10 (E): CB 28.993 28.993 29.609 -0.616 RESID 10 (E): H 7.959 7.959 8.422 -0.463 RESID 11 (L): N 119.956 119.956 120.053 -0.097 RESID 11 (L): HA 4.132 4.132 4.132 -0.000 RESID 11 (L): C 178.096 178.096 177.683 0.413 RESID 11 (L): CA 57.201 57.201 58.302 -1.101 RESID 11 (L): CB 39.918 39.918 41.335 -1.417 RESID 11 (L): H 7.806 7.806 7.617 0.189 RESID 12 (V): N 117.702 117.702 119.075 -1.373 RESID 12 (V): HA 3.667 3.667 3.570 0.097 RESID 12 (V): C 176.997 176.997 177.840 -0.843 RESID 12 (V): CA 67.088 67.088 66.064 1.024 RESID 12 (V): CB 30.968 30.968 31.866 -0.898 RESID 12 (V): H 7.690 7.690 7.691 -0.001 RESID 13 (V): N 116.390 116.390 116.510 -0.120 RESID 13 (V): HA 3.779 3.779 3.743 0.036 RESID 13 (V): C 178.416 178.416 177.327 1.089 RESID 13 (V): CA 65.912 65.912 65.736 0.176 RESID 13 (V): CB 28.593 28.593 30.617 -2.024 RESID 13 (V): H 8.238 8.238 7.439 0.799 RESID 14 (D): N 120.318 120.318 121.849 -1.531 RESID 14 (D): HA 3.872 3.872 4.443 -0.571 RESID 14 (D): C 177.040 177.040 178.388 -1.348 RESID 14 (D): CA 57.978 57.978 57.648 0.330 RESID 14 (D): CB 42.258 42.258 41.379 0.879 RESID 14 (D): H 7.954 7.954 7.831 0.123 RESID 15 (F): N 119.817 119.817 119.195 0.622 RESID 15 (F): HA 4.150 4.150 4.314 -0.164 RESID 15 (F): C 177.876 177.876 178.323 -0.447 RESID 15 (F): CA 62.475 62.475 61.358 1.117 RESID 15 (F): CB 38.582 38.582 38.327 0.255 RESID 15 (F): H 8.293 8.293 8.785 -0.492 RESID 16 (L): N 116.294 116.294 121.162 -4.868 RESID 16 (L): HA 3.816 3.816 4.079 -0.263 RESID 16 (L): C 175.618 175.618 178.880 -3.262 RESID 16 (L): CA 57.578 57.578 59.312 -1.734 RESID 16 (L): CB 40.340 40.340 41.827 -1.487 RESID 16 (L): H 8.736 8.736 7.849 0.887 RESID 17 (S): N 113.580 113.580 114.161 -0.581 RESID 17 (S): HA 3.771 3.771 4.137 -0.366 RESID 17 (S): C 176.980 176.980 176.771 0.209 RESID 17 (S): CA 61.654 61.654 61.349 0.305 RESID 17 (S): CB 60.854 60.854 63.021 -2.167 RESID 17 (S): H 8.352 8.352 7.767 0.585 RESID 18 (Y): N 124.508 124.508 123.406 1.102 RESID 18 (Y): HA 4.184 4.184 4.113 0.071 RESID 18 (Y): C 177.996 177.996 176.796 1.200 RESID 18 (Y): CA 59.279 59.279 61.830 -2.551 RESID 18 (Y): CB 36.345 36.345 38.559 -2.214 RESID 18 (Y): H 8.192 8.192 8.974 -0.782 RESID 19 (K): N 119.766 119.766 119.353 0.413 RESID 19 (K): HA 3.742 3.742 3.946 -0.204 RESID 19 (K): C 179.974 179.974 179.035 0.939 RESID 19 (K): CA 56.083 56.083 59.093 -3.010 RESID 19 (K): CB 28.650 28.650 32.223 -3.573 RESID 19 (K): H 8.224 8.224 7.983 0.241 RESID 20 (L): N 118.032 118.032 119.655 -1.623 RESID 20 (L): HA 3.968 3.968 4.143 -0.175 RESID 20 (L): C 179.654 179.654 179.034 0.620 RESID 20 (L): CA 57.978 57.978 57.673 0.305 RESID 20 (L): CB 39.438 39.438 41.457 -2.019 RESID 20 (L): H 8.538 8.538 7.842 0.696 RESID 21 (S): N 117.253 117.253 113.773 3.480 RESID 21 (S): HA 4.292 4.292 4.132 0.160 RESID 21 (S): C 178.356 178.356 176.743 1.613 RESID 21 (S): CA 60.375 60.375 60.701 -0.326 RESID 21 (S): CB 61.836 61.836 62.938 -1.102 RESID 21 (S): H 8.265 8.265 8.125 0.140 RESID 22 (Q): N 122.555 122.555 119.000 3.555 RESID 22 (Q): HA 3.806 3.806 3.924 -0.118 RESID 22 (Q): C 176.997 176.997 176.877 0.120 RESID 22 (Q): CA 57.578 57.578 57.782 -0.204 RESID 22 (Q): CB 27.132 27.132 28.729 -1.597 RESID 22 (Q): H 7.614 7.614 7.917 -0.303 RESID 23 (K): N 116.070 116.070 112.539 3.531 RESID 23 (K): HA 4.238 4.238 4.300 -0.062 RESID 23 (K): C 175.419 175.419 176.157 -0.738 RESID 23 (K): CA 52.943 52.943 56.845 -3.902 RESID 23 (K): CB 31.048 31.048 33.150 -2.102 RESID 23 (K): H 7.149 7.149 7.961 -0.812 RESID 24 (G): N 105.373 105.373 108.938 -3.565 RESID 24 (G): C 173.680 173.680 174.489 -0.809 RESID 24 (G): CA 44.313 44.313 45.807 -1.494 RESID 24 (G): H 7.510 7.510 7.759 -0.249 RESID 25 (Y): N 119.630 119.630 120.189 -0.559 RESID 25 (Y): HA 4.447 4.447 4.229 0.218 RESID 25 (Y): C 174.779 174.779 176.416 -1.637 RESID 25 (Y): CA 57.761 57.761 61.547 -3.786 RESID 25 (Y): CB 39.301 39.301 38.868 0.433 RESID 25 (Y): H 7.811 7.811 7.674 0.137 RESID 26 (S): N 115.692 115.692 109.998 5.694 RESID 26 (S): HA 4.184 4.184 4.753 -0.569 RESID 26 (S): C 173.860 173.860 174.888 -1.028 RESID 26 (S): CA 56.083 56.083 56.869 -0.786 RESID 26 (S): CB 63.275 63.275 64.335 -1.060 RESID 26 (S): H 8.465 8.465 8.285 0.180 RESID 27 (W): N 126.635 126.635 121.912 4.723 RESID 27 (W): HA 4.211 4.211 4.269 -0.058 RESID 27 (W): C 176.278 176.278 177.196 -0.918 RESID 27 (W): CA 58.400 58.400 60.447 -2.047 RESID 27 (W): CB 29.210 29.210 27.906 1.304 RESID 27 (W): H 8.784 8.784 8.496 0.288 RESID 28 (S): N 113.615 113.615 115.733 -2.118 RESID 28 (S): HA 4.238 4.238 4.111 0.127 RESID 28 (S): C 177.719 177.719 175.708 2.011 RESID 28 (S): CA 58.640 58.640 61.230 -2.590 RESID 28 (S): CB 61.996 61.996 62.822 -0.826 RESID 28 (S): H 8.060 8.060 8.340 -0.280 RESID 29 (Q): N 119.782 119.782 119.420 0.362 RESID 29 (Q): HA 4.147 4.147 4.165 -0.018 RESID 29 (Q): C 179.435 179.435 178.122 1.313 RESID 29 (Q): CA 56.379 56.379 58.800 -2.421 RESID 29 (Q): CB 27.235 27.235 28.647 -1.412 RESID 29 (Q): H 7.335 7.335 8.454 -1.119 RESID 30 (F): N 114.022 114.022 119.300 -5.278 RESID 30 (F): HA 4.633 4.633 4.473 0.160 RESID 30 (F): C 175.141 175.141 176.550 -1.409 RESID 30 (F): CA 56.163 56.163 58.087 -1.924 RESID 30 (F): CB 37.840 37.840 39.511 -1.671 RESID 30 (F): H 6.758 6.758 7.913 -1.155 RESID 31 (S): N 114.591 114.591 113.946 0.645 RESID 31 (S): HA 4.238 4.238 4.214 0.024 RESID 31 (S): C 173.660 173.660 174.444 -0.784 RESID 31 (S): CA 57.841 57.841 58.477 -0.636 RESID 31 (S): CB 63.275 63.275 62.408 0.867 RESID 31 (S): H 7.464 7.464 7.849 -0.385 RESID 32 (D): N 122.131 122.131 120.439 1.692 RESID 32 (D): HA 4.466 4.466 4.708 -0.242 RESID 32 (D): C 175.938 175.938 176.480 -0.542 RESID 32 (D): CA 53.446 53.446 54.964 -1.518 RESID 32 (D): CB 39.701 39.701 41.723 -2.022 RESID 32 (D): H 8.223 8.223 7.866 0.357 RESID 33 (V): N 118.757 118.757 116.789 1.968 RESID 33 (V): HA 3.860 3.860 4.262 -0.402 RESID 33 (V): C 176.001 176.001 176.263 -0.262 RESID 33 (V): CA 61.574 61.574 62.914 -1.340 RESID 33 (V): CB 31.310 31.310 32.769 -1.459 RESID 33 (V): H 7.819 7.819 7.608 0.211 RESID 34 (E): N 123.761 123.761 121.629 2.132 RESID 34 (E): HA 3.919 3.919 3.863 0.056 RESID 34 (E): C 176.340 176.340 175.134 1.206 RESID 34 (E): CA 55.523 55.523 57.276 -1.754 RESID 34 (E): CB 28.993 28.993 28.804 0.189 RESID 34 (E): H 8.310 8.310 8.214 0.096 RESID 35 (E): N 121.432 121.432 123.998 -2.566 RESID 35 (E): HA 4.224 4.224 4.418 -0.194 RESID 35 (E): C 175.838 175.838 175.293 0.545 RESID 35 (E): CA 56.163 56.163 56.974 -0.811 RESID 35 (E): CB 28.913 28.913 30.334 -1.421 RESID 35 (E): H 8.026 8.026 8.167 -0.141 RESID 36 (N): N 119.135 119.135 125.593 -6.458 RESID 36 (N): HA 4.481 4.481 4.714 -0.233 RESID 36 (N): C 174.719 174.719 175.548 -0.829 RESID 36 (N): CA 52.704 52.704 52.790 -0.086 RESID 36 (N): CB 37.680 37.680 38.162 -0.482 RESID 36 (N): H 8.364 8.364 8.696 -0.332 RESID 37 (R): N 121.686 121.686 120.015 1.671 RESID 37 (R): HA 4.410 4.410 4.166 0.244 RESID 37 (R): C 176.158 176.158 176.966 -0.808 RESID 37 (R): CA 55.261 55.261 57.244 -1.983 RESID 37 (R): CB 29.290 29.290 30.847 -1.557 RESID 37 (R): H 8.192 8.192 7.726 0.466 RESID 38 (T): N 115.736 115.736 115.456 0.280 RESID 38 (T): HA 4.206 4.206 4.281 -0.075 RESID 38 (T): C 174.120 174.120 173.732 0.388 RESID 38 (T): CA 61.254 61.254 62.451 -1.197 RESID 38 (T): CB 68.686 68.686 69.451 -0.765 RESID 38 (T): H 8.167 8.167 8.188 -0.021 RESID 39 (E): N 123.072 123.072 122.191 0.881 RESID 39 (E): HA 4.103 4.103 4.151 -0.048 RESID 39 (E): C 175.359 175.359 175.393 -0.034 RESID 39 (E): CA 55.341 55.341 55.797 -0.456 RESID 39 (E): CB 29.050 29.050 29.723 -0.673 RESID 39 (E): H 8.292 8.292 8.141 0.151 RESID 40 (A): N 126.162 126.162 126.857 -0.695 RESID 40 (A): HA 4.169 4.169 4.318 -0.149 RESID 40 (A): CA 49.587 49.587 51.420 -1.833 RESID 40 (A): CB 16.824 16.824 19.009 -2.185 RESID 40 (A): H 8.253 8.253 8.290 -0.037 RESID 42 (E): N 121.009 121.009 124.184 -3.175 RESID 42 (E): HA 4.049 4.049 4.588 -0.539 RESID 42 (E): C 176.857 176.857 175.505 1.352 RESID 42 (E): CA 56.322 56.322 55.237 1.085 RESID 42 (E): CB 29.233 29.233 32.380 -3.147 RESID 42 (E): H 8.447 8.447 8.478 -0.031 RESID 43 (G): N 110.039 110.039 109.430 0.609 RESID 43 (G): C 174.180 174.180 174.656 -0.476 RESID 43 (G): CA 44.496 44.496 45.500 -1.004 RESID 43 (G): H 8.406 8.406 8.362 0.044 RESID 44 (T): N 113.014 113.014 112.815 0.199 RESID 44 (T): HA 4.130 4.130 4.479 -0.349 RESID 44 (T): C 174.599 174.599 174.973 -0.374 RESID 44 (T): CA 61.174 61.174 62.547 -1.373 RESID 44 (T): CB 68.766 68.766 70.540 -1.774 RESID 44 (T): H 7.952 7.952 7.993 -0.041 RESID 45 (E): N 122.904 122.904 122.461 0.443 RESID 45 (E): HA 4.157 4.157 4.663 -0.506 RESID 45 (E): C 177.119 177.119 176.420 0.699 RESID 45 (E): CA 56.140 56.140 55.981 0.159 RESID 45 (E): CB 28.571 28.571 29.826 -1.255 RESID 45 (E): H 8.524 8.524 8.344 0.180 RESID 46 (S): N 115.236 115.236 115.753 -0.517 RESID 46 (S): HA 4.120 4.120 4.383 -0.263 RESID 46 (S): C 176.320 176.320 174.850 1.470 RESID 46 (S): CA 58.240 58.240 58.719 -0.479 RESID 46 (S): CB 62.236 62.236 63.125 -0.889 RESID 46 (S): H 8.053 8.053 8.201 -0.148 RESID 47 (E): N 122.899 122.899 121.168 1.731 RESID 47 (E): C 177.319 177.319 176.407 0.912 RESID 47 (E): CA 56.882 56.882 56.120 0.762 RESID 47 (E): CB 27.155 27.155 29.531 -2.376 RESID 47 (E): H 8.455 8.455 8.396 0.059 RESID 48 (M): N 119.852 119.852 118.241 1.611 RESID 48 (M): HA 4.076 4.076 4.286 -0.210 RESID 48 (M): C 176.280 176.280 176.041 0.239 RESID 48 (M): CA 55.204 55.204 56.200 -0.996 RESID 48 (M): CB 28.993 28.993 32.739 -3.746 RESID 48 (M): H 8.112 8.112 7.939 0.173 RESID 49 (E): N 121.542 121.542 117.474 4.068 RESID 49 (E): HA 4.049 4.049 4.112 -0.063 RESID 49 (E): C 175.978 175.978 175.660 0.318 RESID 49 (E): CA 55.843 55.843 56.866 -1.023 RESID 49 (E): CB 28.970 28.970 29.281 -0.311 RESID 49 (E): H 8.318 8.318 8.295 0.023 RESID 50 (T): N 117.711 117.711 112.861 4.850 RESID 50 (T): HA 4.400 4.400 4.720 -0.320 RESID 50 (T): CA 58.959 58.959 58.660 0.299 RESID 50 (T): CB 68.606 68.606 70.331 -1.725 RESID 50 (T): H 8.161 8.161 7.693 0.468 RESID 52 (S): N 115.578 115.578 113.730 1.848 RESID 52 (S): HA 4.206 4.206 4.495 -0.289 RESID 52 (S): C 174.200 174.200 174.819 -0.619 RESID 52 (S): CA 57.818 57.818 57.601 0.217 RESID 52 (S): CB 62.613 62.613 62.945 -0.332 RESID 52 (S): H 8.273 8.273 7.865 0.408 RESID 53 (A): N 125.481 125.481 125.261 0.220 RESID 53 (A): HA 4.130 4.130 4.108 0.022 RESID 53 (A): C 177.676 177.676 178.140 -0.464 RESID 53 (A): CA 51.665 51.665 54.712 -3.047 RESID 53 (A): CB 17.783 17.783 19.221 -1.438 RESID 53 (A): H 8.198 8.198 7.551 0.647 RESID 54 (I): N 118.559 118.559 114.970 3.589 RESID 54 (I): HA 4.002 4.002 4.023 -0.021 RESID 54 (I): C 175.861 175.861 175.441 0.420 RESID 54 (I): CA 61.494 61.494 60.907 0.587 RESID 54 (I): CB 37.304 37.304 38.880 -1.577 RESID 54 (I): H 7.931 7.931 8.056 -0.125 RESID 55 (N): N 121.305 121.305 118.970 2.335 RESID 55 (N): HA 4.603 4.603 4.335 0.268 RESID 55 (N): C 175.159 175.159 175.146 0.013 RESID 55 (N): CA 52.646 52.646 53.995 -1.349 RESID 55 (N): CB 37.783 37.783 37.413 0.370 RESID 55 (N): H 8.354 8.354 8.337 0.017 RESID 56 (G): N 108.575 108.575 106.108 2.467 RESID 56 (G): C 173.083 173.083 172.561 0.522 RESID 56 (G): CA 44.393 44.393 44.698 -0.305 RESID 56 (G): H 8.135 8.135 8.050 0.085 RESID 57 (N): N 118.964 118.964 117.406 1.558 RESID 57 (N): HA 4.577 4.577 4.439 0.138 RESID 57 (N): CA 50.249 50.249 53.267 -3.018 RESID 57 (N): CB 36.824 36.824 38.269 -1.444 RESID 57 (N): H 8.023 8.023 7.821 0.202 RESID 59 (S): N 114.705 114.705 111.216 3.489 RESID 59 (S): HA 4.130 4.130 4.650 -0.520 RESID 59 (S): C 174.182 174.182 173.597 0.585 RESID 59 (S): CA 58.217 58.217 57.699 0.518 RESID 59 (S): CB 62.133 62.133 63.861 -1.728 RESID 59 (S): H 8.199 8.199 7.642 0.557 RESID 60 (W): N 121.696 121.696 127.550 -5.854 RESID 60 (W): HA 4.174 4.174 4.497 -0.323 RESID 60 (W): C 177.557 177.557 176.545 1.012 RESID 60 (W): CA 56.482 56.482 59.155 -2.673 RESID 60 (W): CB 28.274 28.274 29.297 -1.023 RESID 60 (W): H 7.732 7.732 8.739 -1.007 RESID 61 (H): N 126.461 126.461 116.697 9.764 RESID 61 (H): HA 4.094 4.094 4.608 -0.514 RESID 61 (H): C 177.557 177.557 175.750 1.807 RESID 61 (H): CA 56.379 56.379 56.307 0.072 RESID 61 (H): CB 30.032 30.032 30.191 -0.159 RESID 61 (H): H 7.869 7.869 7.799 0.070 RESID 62 (L): N 122.899 122.899 117.186 5.713 RESID 62 (L): HA 4.262 4.262 4.034 0.228 RESID 62 (L): C 176.717 176.717 175.637 1.080 RESID 62 (L): CA 53.982 53.982 55.797 -1.815 RESID 62 (L): CB 40.477 40.477 40.746 -0.269 RESID 62 (L): H 7.804 7.804 7.962 -0.158 RESID 63 (A): N 123.773 123.773 119.594 4.179 RESID 63 (A): HA 4.049 4.049 4.350 -0.301 RESID 63 (A): C 179.954 179.954 176.168 3.786 RESID 63 (A): CA 51.448 51.448 51.950 -0.502 RESID 63 (A): CB 17.383 17.383 19.561 -2.178 RESID 63 (A): H 8.087 8.087 7.979 0.108 RESID 64 (D): N 118.510 118.510 120.294 -1.784 RESID 64 (D): HA 4.080 4.080 4.759 -0.679 RESID 64 (D): C 175.601 175.601 175.698 -0.097 RESID 64 (D): CA 53.366 53.366 54.615 -1.249 RESID 64 (D): CB 39.941 39.941 41.775 -1.834 RESID 64 (D): H 8.091 8.091 8.642 -0.551 RESID 65 (S): N 116.189 116.189 114.073 2.116 RESID 65 (S): HA 4.576 4.576 4.830 -0.254 RESID 65 (S): CA 55.443 55.443 57.601 -2.158 RESID 65 (S): CB 62.396 62.396 64.142 -1.746 RESID 65 (S): H 7.978 7.978 7.885 0.093 RESID 67 (A): N 123.399 123.399 120.716 2.683 RESID 67 (A): HA 4.200 4.200 4.144 0.056 RESID 67 (A): C 177.579 177.579 176.762 0.817 RESID 67 (A): CA 51.528 51.528 52.758 -1.230 RESID 67 (A): CB 17.566 17.566 17.520 0.046 RESID 67 (A): H 8.173 8.173 8.510 -0.337 RESID 68 (V): N 118.835 118.835 112.532 6.303 RESID 68 (V): HA 3.798 3.798 4.323 -0.525 RESID 68 (V): CA 61.037 61.037 60.607 0.430 RESID 68 (V): CB 31.310 31.310 32.465 -1.155 RESID 68 (V): H 7.927 7.927 8.156 -0.229 RESID 69 (N): N 121.197 121.197 120.286 0.911 RESID 69 (N): HA 4.026 4.026 4.558 -0.532 RESID 69 (N): C 175.399 175.399 175.760 -0.361 RESID 69 (N): CA 52.726 52.726 55.100 -2.374 RESID 69 (N): CB 37.783 37.783 38.828 -1.045 RESID 69 (N): H 8.353 8.353 8.368 -0.015 RESID 70 (G): N 109.223 109.223 106.130 3.093 RESID 70 (G): C 177.057 177.057 172.667 4.390 RESID 70 (G): CA 44.553 44.553 44.466 0.087 RESID 70 (G): H 8.248 8.248 7.900 0.348 RESID 71 (A): N 123.297 123.297 124.591 -1.294 RESID 71 (A): HA 4.187 4.187 5.015 -0.828 RESID 71 (A): C 175.459 175.459 175.679 -0.220 RESID 71 (A): CA 51.767 51.767 52.029 -0.262 RESID 71 (A): CB 17.543 17.543 22.319 -4.776 RESID 71 (A): H 8.065 8.065 7.872 0.193 RESID 72 (T): N 112.143 112.143 118.113 -5.970 RESID 72 (T): HA 4.228 4.228 4.536 -0.308 RESID 72 (T): C 174.999 174.999 175.073 -0.074 RESID 72 (T): CA 61.094 61.094 60.240 0.854 RESID 72 (T): CB 68.766 68.766 69.448 -0.682 RESID 72 (T): H 8.024 8.024 8.776 -0.752 RESID 73 (G): N 110.365 110.365 108.590 1.775 RESID 73 (G): C 177.297 177.297 174.575 2.722 RESID 73 (G): CA 44.473 44.473 45.021 -0.548 RESID 73 (G): H 8.235 8.235 7.943 0.292 RESID 74 (H): N 117.513 117.513 116.957 0.556 RESID 74 (H): HA 3.771 3.771 4.516 -0.745 RESID 74 (H): C 177.539 177.539 174.589 2.950 RESID 74 (H): CA 58.959 58.959 57.555 1.404 RESID 74 (H): CB 27.155 27.155 28.824 -1.669 RESID 74 (H): H 7.853 7.853 8.663 -0.810 RESID 75 (S): N 116.469 116.469 111.183 5.286 RESID 75 (S): HA 4.184 4.184 4.527 -0.343 RESID 75 (S): C 174.442 174.442 175.403 -0.961 RESID 75 (S): CA 59.998 59.998 59.692 0.306 RESID 75 (S): CB 62.156 62.156 63.615 -1.459 RESID 75 (S): H 8.171 8.171 8.245 -0.074 RESID 76 (S): N 117.508 117.508 118.971 -1.463 RESID 76 (S): HA 4.400 4.400 4.411 -0.011 RESID 76 (S): C 176.360 176.360 174.869 1.491 RESID 76 (S): CA 60.398 60.398 60.179 0.219 RESID 76 (S): CB 61.676 61.676 63.241 -1.565 RESID 76 (S): H 8.267 8.267 8.711 -0.444 RESID 77 (S): N 116.826 116.826 115.820 1.006 RESID 77 (S): HA 4.428 4.428 4.614 -0.186 RESID 77 (S): C 174.420 174.420 174.315 0.105 RESID 77 (S): CA 58.160 58.160 58.702 -0.542 RESID 77 (S): CB 62.156 62.156 61.503 0.653 RESID 77 (S): H 8.221 8.221 8.107 0.114 RESID 78 (L): N 123.344 123.344 123.224 0.120 RESID 78 (L): HA 4.187 4.187 4.489 -0.302 RESID 78 (L): C 176.960 176.960 177.364 -0.404 RESID 78 (L): CA 54.484 54.484 56.316 -1.832 RESID 78 (L): CB 40.877 40.877 42.829 -1.952 RESID 78 (L): H 8.124 8.124 7.725 0.399 RESID 79 (D): N 120.233 120.233 117.217 3.016 RESID 79 (D): HA 4.187 4.187 4.758 -0.571 RESID 79 (D): C 175.698 175.698 176.547 -0.849 RESID 79 (D): CA 53.685 53.685 53.691 -0.006 RESID 79 (D): CB 40.260 40.260 41.466 -1.206 RESID 79 (D): H 8.085 8.085 8.387 -0.302 RESID 80 (A): N 124.162 124.162 122.279 1.883 RESID 80 (A): HA 4.243 4.243 4.313 -0.070 RESID 80 (A): C 174.240 174.240 177.596 -3.356 RESID 80 (A): CA 51.745 51.745 53.054 -1.309 RESID 80 (A): CB 17.783 17.783 19.637 -1.854 RESID 80 (A): H 8.021 8.021 8.292 -0.271 RESID 81 (R): N 118.969 118.969 119.026 -0.057 RESID 81 (R): HA 3.784 3.784 4.071 -0.287 RESID 81 (R): C 175.961 175.961 174.738 1.223 RESID 81 (R): CA 60.398 60.398 56.759 3.639 RESID 81 (R): CB 31.390 31.390 29.335 2.055 RESID 81 (R): H 7.982 7.982 8.487 -0.505 RESID 82 (E): N 121.244 121.244 123.975 -2.731 RESID 82 (E): HA 4.133 4.133 4.554 -0.421 RESID 82 (E): C 175.858 175.858 174.964 0.894 RESID 82 (E): CA 55.843 55.843 56.074 -0.231 RESID 82 (E): CB 28.993 28.993 33.234 -4.241 RESID 82 (E): H 8.269 8.269 9.042 -0.773 RESID 83 (V): N 122.640 122.640 123.746 -1.106 RESID 83 (V): HA 4.076 4.076 4.280 -0.204 RESID 83 (V): C 176.340 176.340 174.823 1.517 RESID 83 (V): CA 61.197 61.197 62.192 -0.995 RESID 83 (V): CB 29.392 29.392 32.578 -3.186 RESID 83 (V): H 8.659 8.659 8.477 0.182 RESID 84 (I): N 125.570 125.570 129.007 -3.437 RESID 84 (I): HA 3.953 3.953 4.623 -0.670 RESID 84 (I): CA 57.738 57.738 57.474 0.264 RESID 84 (I): CB 37.121 37.121 39.290 -2.169 RESID 84 (I): H 8.296 8.296 8.341 -0.045 RESID 86 (M): N 121.775 121.775 116.761 5.014 RESID 86 (M): HA 4.130 4.130 4.269 -0.139 RESID 86 (M): C 174.882 174.882 176.934 -2.052 RESID 86 (M): CA 55.580 55.580 57.480 -1.901 RESID 86 (M): CB 28.890 28.890 32.253 -3.363 RESID 86 (M): H 8.269 8.269 8.042 0.227 RESID 87 (A): N 124.741 124.741 120.208 4.533 RESID 87 (A): HA 4.160 4.160 4.608 -0.448 RESID 87 (A): CA 49.850 49.850 53.162 -3.312 RESID 87 (A): CB 17.566 17.566 19.641 -2.075 RESID 87 (A): H 8.091 8.091 7.646 0.445 RESID 88 (A): N 121.374 121.374 119.168 2.206 RESID 88 (A): HA 4.150 4.150 4.053 0.097 RESID 88 (A): C 180.916 180.916 177.658 3.258 RESID 88 (A): CA 52.407 52.407 52.389 0.018 RESID 88 (A): CB 17.463 17.463 18.488 -1.025 RESID 88 (A): H 7.953 7.953 7.824 0.129 RESID 89 (V): N 119.344 119.344 118.360 0.984 RESID 89 (V): HA 3.999 3.999 3.772 0.227 RESID 89 (V): C 176.857 176.857 177.070 -0.213 RESID 89 (V): CA 61.836 61.836 65.135 -3.299 RESID 89 (V): CB 31.071 31.071 31.704 -0.633 RESID 89 (V): H 8.157 8.157 8.483 -0.326 RESID 90 (K): N 121.264 121.264 117.086 4.178 RESID 90 (K): HA 4.147 4.147 3.974 0.173 RESID 90 (K): C 175.099 175.099 177.098 -1.999 RESID 90 (K): CA 56.083 56.083 58.923 -2.840 RESID 90 (K): CB 28.913 28.913 31.534 -2.621 RESID 90 (K): H 8.521 8.521 8.517 0.004 RESID 91 (Q): N 115.895 115.895 116.657 -0.762 RESID 91 (Q): HA 4.214 4.214 4.277 -0.063 RESID 91 (Q): C 173.740 173.740 177.434 -3.694 RESID 91 (Q): CA 57.921 57.921 56.730 1.191 RESID 91 (Q): CB 27.235 27.235 30.282 -3.047 RESID 91 (Q): H 7.979 7.979 7.251 0.728 RESID 92 (A): N 119.501 119.501 124.310 -4.809 RESID 92 (A): HA 3.999 3.999 3.670 0.329 RESID 92 (A): C 179.537 179.537 179.175 0.362 RESID 92 (A): CA 54.245 54.245 55.421 -1.176 RESID 92 (A): CB 16.767 16.767 18.623 -1.857 RESID 92 (A): H 7.669 7.669 8.021 -0.352 RESID 93 (L): N 120.335 120.335 118.762 1.573 RESID 93 (L): HA 4.103 4.103 3.940 0.163 RESID 93 (L): C 179.075 179.075 179.287 -0.212 RESID 93 (L): CA 57.921 57.921 57.114 0.807 RESID 93 (L): CB 40.557 40.557 40.270 0.287 RESID 93 (L): H 8.563 8.563 8.104 0.459 RESID 94 (R): N 118.445 118.445 120.739 -2.294 RESID 94 (R): HA 4.057 4.057 4.191 -0.135 RESID 94 (R): C 178.396 178.396 178.276 0.120 RESID 94 (R): CA 59.736 59.736 60.146 -0.410 RESID 94 (R): CB 28.091 28.091 30.027 -1.936 RESID 94 (R): H 8.052 8.052 7.744 0.308 RESID 95 (E): N 115.889 115.889 118.945 -3.056 RESID 95 (E): HA 3.968 3.968 4.207 -0.239 RESID 95 (E): C 179.794 179.794 178.482 1.312 RESID 95 (E): CA 58.217 58.217 59.477 -1.260 RESID 95 (E): CB 28.091 28.091 29.572 -1.481 RESID 95 (E): H 7.747 7.747 8.359 -0.612 RESID 96 (A): N 122.893 122.893 121.313 1.580 RESID 96 (A): HA 3.972 3.972 4.452 -0.480 RESID 96 (A): C 181.473 181.473 179.835 1.638 RESID 96 (A): CA 54.302 54.302 55.034 -0.732 RESID 96 (A): CB 17.703 17.703 18.545 -0.842 RESID 96 (A): H 8.838 8.838 7.941 0.897 RESID 97 (G): N 108.575 108.575 106.986 1.589 RESID 97 (G): C 174.999 174.999 175.793 -0.794 RESID 97 (G): CA 45.991 45.991 46.778 -0.787 RESID 97 (G): H 9.110 9.110 8.372 0.738 RESID 98 (D): N 122.205 122.205 121.966 0.239 RESID 98 (D): HA 4.265 4.265 4.511 -0.246 RESID 98 (D): C 178.715 178.715 178.028 0.687 RESID 98 (D): CA 57.019 57.019 57.437 -0.418 RESID 98 (D): CB 38.479 38.479 41.264 -2.785 RESID 98 (D): H 8.110 8.110 8.569 -0.459 RESID 99 (E): N 120.012 120.012 119.153 0.859 RESID 99 (E): HA 4.169 4.169 4.113 0.056 RESID 99 (E): C 177.259 177.259 176.907 0.352 RESID 99 (E): CA 55.044 55.044 58.150 -3.106 RESID 99 (E): CB 28.491 28.491 29.382 -0.891 RESID 99 (E): H 8.116 8.116 7.899 0.217 RESID 100 (F): N 120.345 120.345 115.176 5.169 RESID 100 (F): HA 4.080 4.080 4.603 -0.523 RESID 100 (F): C 178.618 178.618 177.338 1.280 RESID 100 (F): CA 56.802 56.802 59.815 -3.013 RESID 100 (F): CB 32.908 32.908 40.670 -7.762 RESID 100 (F): H 8.511 8.511 7.567 0.944 RESID 101 (E): N 117.432 117.432 121.633 -4.201 RESID 101 (E): HA 3.838 3.838 4.159 -0.321 RESID 101 (E): C 177.339 177.339 178.354 -1.015 RESID 101 (E): CA 57.601 57.601 59.511 -1.910 RESID 101 (E): CB 28.593 28.593 30.244 -1.651 RESID 101 (E): H 7.999 7.999 8.622 -0.623 RESID 102 (L): N 116.750 116.750 119.902 -3.152 RESID 102 (L): HA 4.013 4.013 4.276 -0.263 RESID 102 (L): CA 56.083 56.083 55.697 0.386 RESID 102 (L): CB 39.781 39.781 41.180 -1.399 RESID 102 (L): H 7.370 7.370 8.107 -0.737 RESID 103 (R): N 115.832 115.832 118.568 -2.736 RESID 103 (R): HA 4.238 4.238 3.757 0.481 RESID 103 (R): C 176.937 176.937 177.994 -1.057 RESID 103 (R): CA 58.217 58.217 59.053 -0.837 RESID 103 (R): CB 31.150 31.150 29.998 1.152 RESID 103 (R): H 7.456 7.456 7.899 -0.443 RESID 104 (Y): N 119.040 119.040 114.602 4.438 RESID 104 (Y): C 174.962 174.962 175.255 -0.293 RESID 104 (Y): CA 55.204 55.204 57.037 -1.833 RESID 104 (Y): CB 35.466 35.466 39.965 -4.499 RESID 104 (Y): H 7.913 7.913 7.639 0.274 RESID 105 (R): N 119.463 119.463 119.468 -0.005 RESID 105 (R): HA 3.760 3.760 4.060 -0.300 RESID 105 (R): C 175.778 175.778 175.511 0.267 RESID 105 (R): CA 57.921 57.921 57.581 0.340 RESID 105 (R): CB 27.794 27.794 26.743 1.051 RESID 105 (R): H 7.262 7.262 7.808 -0.546 RESID 106 (R): N 118.980 118.980 117.352 1.628 RESID 106 (R): HA 4.022 4.022 4.645 -0.623 RESID 106 (R): C 177.257 177.257 175.935 1.322 RESID 106 (R): CA 52.943 52.943 55.263 -2.320 RESID 106 (R): CB 27.554 27.554 29.465 -1.911 RESID 106 (R): H 8.446 8.446 8.120 0.326 RESID 107 (A): N 121.800 121.800 122.852 -1.052 RESID 107 (A): HA 3.986 3.986 4.185 -0.199 RESID 107 (A): C 175.701 175.701 177.365 -1.664 RESID 107 (A): CA 54.644 54.644 53.646 0.998 RESID 107 (A): CB 17.063 17.063 19.016 -1.953 RESID 107 (A): H 7.809 7.809 8.218 -0.409 RESID 108 (F): N 121.709 121.709 117.839 3.870 RESID 108 (F): HA 4.076 4.076 4.418 -0.342 RESID 108 (F): C 174.982 174.982 175.028 -0.046 RESID 108 (F): CA 57.042 57.042 58.700 -1.658 RESID 108 (F): CB 39.838 39.838 39.753 0.085 RESID 108 (F): H 8.402 8.402 8.247 0.155 RESID 109 (S): N 114.597 114.597 121.106 -6.509 RESID 109 (S): HA 4.280 4.280 4.748 -0.468 RESID 109 (S): C 175.421 175.421 174.031 1.390 RESID 109 (S): CA 55.044 55.044 57.524 -2.480 RESID 109 (S): H 7.816 7.816 7.785 0.031 RESID 110 (D): N 119.945 119.945 120.584 -0.639 RESID 110 (D): HA 4.469 4.469 4.711 -0.242 RESID 110 (D): C 178.196 178.196 177.227 0.969 RESID 110 (D): CA 55.980 55.980 55.647 0.333 RESID 110 (D): CB 37.840 37.840 40.669 -2.829 RESID 110 (D): H 8.390 8.390 8.795 -0.405 RESID 111 (L): N 120.751 120.751 120.615 0.136 RESID 111 (L): HA 3.914 3.914 3.966 -0.052 RESID 111 (L): C 177.157 177.157 177.881 -0.724 RESID 111 (L): CA 57.099 57.099 57.344 -0.245 RESID 111 (L): CB 40.797 40.797 41.258 -0.461 RESID 111 (L): H 7.757 7.757 7.757 0.000 RESID 112 (T): N 109.408 109.408 111.486 -2.078 RESID 112 (T): HA 4.113 4.113 3.813 0.300 RESID 112 (T): C 177.157 177.157 176.632 0.525 RESID 112 (T): CA 64.690 64.690 66.019 -1.329 RESID 112 (T): CB 67.407 67.407 68.290 -0.883 RESID 112 (T): H 8.330 8.330 7.603 0.727 RESID 113 (S): N 115.882 115.882 115.394 0.488 RESID 113 (S): HA 4.157 4.157 4.414 -0.257 RESID 113 (S): C 175.319 175.319 176.061 -0.742 RESID 113 (S): CA 59.736 59.736 60.039 -0.303 RESID 113 (S): CB 62.213 62.213 63.275 -1.062 RESID 113 (S): H 7.634 7.634 7.696 -0.062 RESID 114 (Q): N 118.527 118.527 120.192 -1.665 RESID 114 (Q): HA 3.914 3.914 4.131 -0.217 RESID 114 (Q): C 175.978 175.978 177.083 -1.105 RESID 114 (Q): CA 56.459 56.459 57.465 -1.006 RESID 114 (Q): CB 28.011 28.011 28.911 -0.900 RESID 114 (Q): H 7.624 7.624 7.698 -0.074 RESID 115 (L): N 118.246 118.246 116.816 1.430 RESID 115 (L): HA 3.919 3.919 4.096 -0.177 RESID 115 (L): C 176.198 176.198 178.082 -1.884 RESID 115 (L): CA 54.804 54.804 55.728 -0.924 RESID 115 (L): CB 42.555 42.555 42.883 -0.328 RESID 115 (L): H 7.401 7.401 8.068 -0.667 RESID 116 (H): N 119.870 119.870 115.375 4.495 RESID 116 (H): HA 4.174 4.174 4.158 0.016 RESID 116 (H): C 174.122 174.122 175.377 -1.255 RESID 116 (H): CA 56.379 56.379 57.996 -1.617 RESID 116 (H): CB 28.251 28.251 29.708 -1.457 RESID 116 (H): H 8.156 8.156 7.761 0.395 RESID 117 (I): N 122.249 122.249 119.767 2.482 RESID 117 (I): HA 4.013 4.013 3.858 0.155 RESID 117 (I): C 175.998 175.998 175.227 0.771 RESID 117 (I): CA 60.717 60.717 61.969 -1.252 RESID 117 (I): CB 37.224 37.224 37.129 0.095 RESID 117 (I): H 8.660 8.660 8.105 0.555 RESID 118 (T): N 115.162 115.162 113.790 1.372 RESID 118 (T): HA 4.173 4.173 4.390 -0.217 RESID 118 (T): CA 57.921 57.921 60.334 -2.413 RESID 118 (T): CB 63.434 63.434 68.570 -5.136 RESID 118 (T): H 8.261 8.261 7.924 0.337 RESID 120 (G): N 109.554 109.554 107.829 1.725 RESID 120 (G): C 179.814 179.814 173.661 6.153 RESID 120 (G): CA 44.393 44.393 44.968 -0.575 RESID 120 (G): H 8.425 8.425 7.844 0.581 RESID 121 (T): N 113.221 113.221 117.301 -4.080 RESID 121 (T): HA 4.173 4.173 4.389 -0.216 RESID 121 (T): C 178.096 178.096 174.124 3.972 RESID 121 (T): CA 58.777 58.777 62.356 -3.579 RESID 121 (T): CB 63.994 63.994 70.046 -6.053 RESID 121 (T): H 7.823 7.823 8.301 -0.478 RESID 122 (A): N 121.987 121.987 122.525 -0.538 RESID 122 (A): HA 4.026 4.026 4.411 -0.385 RESID 122 (A): C 177.397 177.397 176.232 1.165 RESID 122 (A): CA 52.624 52.624 52.094 0.530 RESID 122 (A): CB 18.525 18.525 19.810 -1.285 RESID 122 (A): H 7.953 7.953 7.156 0.797 RESID 123 (Y): N 120.998 120.998 121.426 -0.428 RESID 123 (Y): HA 4.670 4.670 4.322 0.348 RESID 123 (Y): C 176.060 176.060 177.836 -1.776 RESID 123 (Y): CA 60.055 60.055 61.085 -1.030 RESID 123 (Y): CB 36.482 36.482 38.839 -2.357 RESID 123 (Y): H 8.743 8.743 8.839 -0.096 RESID 124 (Q): N 115.100 115.100 119.118 -4.018 RESID 124 (Q): HA 3.838 3.838 4.025 -0.187 RESID 124 (Q): C 178.098 178.098 178.774 -0.676 RESID 124 (Q): CA 58.640 58.640 59.229 -0.589 RESID 124 (Q): CB 26.516 26.516 28.062 -1.546 RESID 124 (Q): H 8.449 8.449 8.815 -0.366 RESID 125 (S): N 114.084 114.084 114.900 -0.816 RESID 125 (S): HA 4.106 4.106 4.104 0.002 RESID 125 (S): C 179.557 179.557 175.878 3.679 RESID 125 (S): CA 61.357 61.357 61.244 0.113 RESID 125 (S): CB 61.357 61.357 62.939 -1.582 RESID 125 (S): H 7.258 7.258 7.705 -0.447 RESID 126 (F): N 113.299 113.299 122.910 -9.611 RESID 126 (F): HA 4.455 4.455 4.197 0.258 RESID 126 (F): C 174.879 174.879 177.279 -2.400 RESID 126 (F): CA 61.117 61.117 60.677 0.440 RESID 126 (F): CB 37.703 37.703 39.130 -1.427 RESID 126 (F): H 6.608 6.608 7.941 -1.333 RESID 127 (E): N 119.452 119.452 117.378 2.074 RESID 127 (E): HA 3.704 3.704 3.730 -0.026 RESID 127 (E): C 176.857 176.857 178.512 -1.655 RESID 127 (E): CA 58.058 58.058 58.810 -0.752 RESID 127 (E): CB 28.890 28.890 29.556 -0.666 RESID 127 (E): H 8.552 8.552 8.609 -0.057 RESID 128 (Q): N 114.660 114.660 119.892 -5.232 RESID 128 (Q): HA 3.760 3.760 3.878 -0.118 RESID 128 (Q): C 178.356 178.356 177.818 0.538 RESID 128 (Q): CA 58.080 58.080 59.228 -1.148 RESID 128 (Q): CB 26.995 26.995 28.436 -1.441 RESID 128 (Q): H 7.508 7.508 7.260 0.248 RESID 129 (V): N 118.145 118.145 119.104 -0.959 RESID 129 (V): HA 3.593 3.593 3.539 0.054 RESID 129 (V): C 177.756 177.756 177.170 0.586 RESID 129 (V): CA 65.090 65.090 65.534 -0.444 RESID 129 (V): CB 30.249 30.249 31.601 -1.352 RESID 129 (V): H 7.031 7.031 7.553 -0.522 RESID 130 (V): N 119.575 119.575 119.331 0.244 RESID 130 (V): HA 3.742 3.742 3.145 0.597 RESID 130 (V): C 177.559 177.559 177.340 0.219 RESID 130 (V): CA 59.096 59.096 65.509 -6.413 RESID 130 (V): CB 29.472 29.472 30.621 -1.149 RESID 130 (V): H 7.848 7.848 6.927 0.921 RESID 131 (N): N 117.238 117.238 118.421 -1.183 RESID 131 (N): HA 4.187 4.187 4.358 -0.171 RESID 131 (N): C 178.775 178.775 178.040 0.735 RESID 131 (N): CA 54.644 54.644 56.659 -2.015 RESID 131 (N): CB 36.265 36.265 38.541 -2.276 RESID 131 (N): H 8.375 8.375 7.776 0.599 RESID 132 (E): N 118.509 118.509 120.176 -1.667 RESID 132 (E): HA 3.806 3.806 4.071 -0.265 RESID 132 (E): C 179.097 179.097 178.071 1.026 RESID 132 (E): CA 57.978 57.978 58.910 -0.932 RESID 132 (E): CB 27.372 27.372 29.648 -2.276 RESID 132 (E): H 7.244 7.244 8.211 -0.967 RESID 133 (L): N 120.883 120.883 119.778 1.105 RESID 133 (L): HA 3.878 3.878 3.782 0.096 RESID 133 (L): C 178.016 178.016 178.107 -0.091 RESID 133 (L): CA 56.802 56.802 57.412 -0.610 RESID 133 (L): CB 39.781 39.781 41.632 -1.851 RESID 133 (L): H 7.456 7.456 7.227 0.229 RESID 134 (F): N 113.000 113.000 115.220 -2.220 RESID 134 (F): HA 4.292 4.292 4.703 -0.411 RESID 134 (F): C 176.258 176.258 175.582 0.676 RESID 134 (F): CA 56.539 56.539 57.083 -0.544 RESID 134 (F): CB 37.863 37.863 39.511 -1.648 RESID 134 (F): H 6.935 6.935 7.551 -0.616 RESID 135 (R): N 123.730 123.730 119.481 4.249 RESID 135 (R): HA 3.751 3.751 3.956 -0.205 RESID 135 (R): C 176.957 176.957 175.767 1.190 RESID 135 (R): CA 58.937 58.937 57.063 1.874 RESID 135 (R): CB 28.011 28.011 28.125 -0.114 RESID 135 (R): H 7.141 7.141 7.803 -0.662 RESID 136 (D): N 116.640 116.640 114.542 2.098 RESID 136 (D): HA 4.651 4.651 4.271 0.380 RESID 136 (D): C 175.339 175.339 174.296 1.043 RESID 136 (D): CA 53.343 53.343 55.842 -2.499 RESID 136 (D): CB 39.598 39.598 40.482 -0.884 RESID 136 (D): H 8.632 8.632 8.033 0.599 RESID 137 (G): N 108.518 108.518 105.565 2.953 RESID 137 (G): C 172.324 172.324 171.611 0.713 RESID 137 (G): CA 42.795 42.795 44.757 -1.962 RESID 137 (G): H 7.475 7.475 7.813 -0.338 RESID 138 (V): N 120.611 120.611 122.380 -1.769 RESID 138 (V): HA 4.243 4.243 4.032 0.211 RESID 138 (V): C 174.160 174.160 174.834 -0.674 RESID 138 (V): CA 61.893 61.893 58.936 2.957 RESID 138 (V): CB 30.808 30.808 30.964 -0.156 RESID 138 (V): H 8.180 8.180 7.781 0.399 RESID 139 (N): N 115.573 115.573 122.177 -6.604 RESID 139 (N): HA 3.878 3.878 4.717 -0.839 RESID 139 (N): C 174.959 174.959 176.028 -1.069 RESID 139 (N): CA 51.025 51.025 52.730 -1.705 RESID 139 (N): CB 38.639 38.639 39.013 -0.374 RESID 139 (N): H 6.261 6.261 7.793 -1.532 RESID 140 (W): N 118.270 118.270 119.306 -1.036 RESID 140 (W): HA 4.521 4.521 4.501 0.020 RESID 140 (W): C 177.976 177.976 178.634 -0.658 RESID 140 (W): CA 60.135 60.135 59.540 0.595 RESID 140 (W): CB 29.609 29.609 28.311 1.298 RESID 140 (W): H 8.410 8.410 8.391 0.019 RESID 141 (G): N 106.190 106.190 107.152 -0.962 RESID 141 (G): C 177.297 177.297 176.135 1.162 RESID 141 (G): CA 46.471 46.471 46.511 -0.040 RESID 141 (G): H 8.505 8.505 8.695 -0.190 RESID 142 (R): N 121.325 121.325 121.962 -0.637 RESID 142 (R): HA 4.076 4.076 4.381 -0.305 RESID 142 (R): C 177.457 177.457 178.674 -1.217 RESID 142 (R): CA 57.498 57.498 57.923 -0.425 RESID 142 (R): CB 29.609 29.609 30.097 -0.488 RESID 142 (R): H 8.105 8.105 8.227 -0.122 RESID 143 (I): N 120.921 120.921 120.461 0.460 RESID 143 (I): HA 3.834 3.834 4.024 -0.190 RESID 143 (I): C 177.399 177.399 177.524 -0.125 RESID 143 (I): CA 65.889 65.889 64.641 1.248 RESID 143 (I): CB 35.603 35.603 38.395 -2.792 RESID 143 (I): H 7.702 7.702 8.608 -0.906 RESID 144 (V): N 120.613 120.613 119.510 1.103 RESID 144 (V): HA 3.941 3.941 3.758 0.183 RESID 144 (V): C 177.557 177.557 177.591 -0.034 RESID 144 (V): CA 67.088 67.088 66.495 0.593 RESID 144 (V): CB 30.089 30.089 31.863 -1.774 RESID 144 (V): H 8.220 8.220 7.565 0.655 RESID 145 (A): N 121.207 121.207 122.738 -1.531 RESID 145 (A): HA 3.834 3.834 4.157 -0.323 RESID 145 (A): C 177.999 177.999 179.238 -1.239 RESID 145 (A): CA 54.062 54.062 54.728 -0.666 RESID 145 (A): CB 16.983 16.983 18.633 -1.649 RESID 145 (A): H 7.543 7.543 8.006 -0.463 RESID 146 (F): N 119.256 119.256 119.622 -0.366 RESID 146 (F): HA 4.643 4.643 4.501 0.142 RESID 146 (F): C 177.299 177.299 176.754 0.545 RESID 146 (F): CA 59.918 59.918 59.536 0.382 RESID 146 (F): CB 37.863 37.863 38.997 -1.134 RESID 146 (F): H 7.996 7.996 8.226 -0.230 RESID 147 (F): N 119.810 119.810 119.302 0.508 RESID 147 (F): HA 3.816 3.816 4.027 -0.211 RESID 147 (F): C 177.399 177.399 176.720 0.679 RESID 147 (F): CA 59.119 59.119 60.002 -0.883 RESID 147 (F): CB 39.438 39.438 38.604 0.834 RESID 147 (F): H 7.832 7.832 7.963 -0.131 RESID 148 (S): N 114.707 114.707 116.996 -2.289 RESID 148 (S): HA 4.057 4.057 3.791 0.266 RESID 148 (S): C 177.357 177.357 176.154 1.203 RESID 148 (S): CA 63.115 63.115 61.018 2.097 RESID 148 (S): CB 61.893 61.893 63.033 -1.140 RESID 148 (S): H 8.416 8.416 7.611 0.805 RESID 149 (F): N 124.318 124.318 120.114 4.204 RESID 149 (F): HA 3.872 3.872 4.384 -0.512 RESID 149 (F): C 176.338 176.338 178.258 -1.920 RESID 149 (F): CA 59.336 59.336 60.519 -1.183 RESID 149 (F): CB 37.281 37.281 38.321 -1.040 RESID 149 (F): H 9.065 9.065 7.641 1.424 RESID 150 (G): N 105.894 105.894 106.377 -0.483 RESID 150 (G): C 176.398 176.398 175.737 0.661 RESID 150 (G): CA 47.030 47.030 46.080 0.950 RESID 150 (G): H 7.932 7.932 8.181 -0.249 RESID 151 (G): N 107.425 107.425 108.309 -0.884 RESID 151 (G): C 174.300 174.300 175.215 -0.915 RESID 151 (G): CA 46.950 46.950 45.159 1.791 RESID 151 (G): H 8.799 8.799 8.091 0.708 RESID 152 (A): N 124.398 124.398 123.774 0.624 RESID 152 (A): HA 3.945 3.945 3.811 0.134 RESID 152 (A): C 177.636 177.636 177.666 -0.030 RESID 152 (A): CA 54.142 54.142 53.492 0.650 RESID 152 (A): CB 17.063 17.063 18.629 -1.566 RESID 152 (A): H 8.219 8.219 8.249 -0.030 RESID 153 (L): N 118.881 118.881 119.589 -0.708 RESID 153 (L): HA 4.049 4.049 4.236 -0.187 RESID 153 (L): C 179.937 179.937 177.595 2.342 RESID 153 (L): CA 55.204 55.204 57.587 -2.383 RESID 153 (L): CB 40.660 40.660 42.657 -1.996 RESID 153 (L): H 8.148 8.148 7.583 0.565 RESID 154 (C): N 118.887 118.887 118.148 0.739 RESID 154 (C): HA 4.106 4.106 4.157 -0.051 RESID 154 (C): CA 63.674 63.674 61.610 2.064 RESID 154 (C): CB 25.237 25.237 26.285 -1.048 RESID 154 (C): H 8.063 8.063 7.760 0.303 RESID 155 (V): N 118.739 118.739 117.797 0.942 RESID 155 (V): HA 3.797 3.797 3.929 -0.132 RESID 155 (V): C 177.137 177.137 177.472 -0.335 RESID 155 (V): CA 66.129 66.129 64.539 1.590 RESID 155 (V): CB 30.728 30.728 30.309 0.419 RESID 155 (V): H 8.020 8.020 7.101 0.919 RESID 156 (E): N 118.953 118.953 120.232 -1.279 RESID 156 (E): HA 3.853 3.853 4.071 -0.218 RESID 156 (E): C 178.036 178.036 178.376 -0.340 RESID 156 (E): CA 58.138 58.138 58.611 -0.473 RESID 156 (E): CB 27.452 27.452 29.337 -1.885 RESID 156 (E): H 8.053 8.053 7.229 0.824 RESID 157 (S): N 113.391 113.391 115.115 -1.724 RESID 157 (S): C 175.299 175.299 177.034 -1.735 RESID 157 (S): CA 62.373 62.373 61.252 1.121 RESID 157 (S): CB 60.854 60.854 63.127 -2.273 RESID 157 (S): H 7.629 7.629 8.189 -0.560 RESID 158 (V): N 120.560 120.560 120.932 -0.372 RESID 158 (V): HA 3.704 3.704 3.940 -0.236 RESID 158 (V): C 179.255 179.255 177.479 1.776 RESID 158 (V): CA 65.729 65.729 66.448 -0.719 RESID 158 (V): CB 29.609 29.609 31.149 -1.540 RESID 158 (V): H 7.347 7.347 7.647 -0.300 RESID 159 (D): N 122.842 122.842 118.005 4.837 RESID 159 (D): HA 4.130 4.130 4.478 -0.348 RESID 159 (D): C 177.696 177.696 177.027 0.669 RESID 159 (D): CA 56.619 56.619 56.704 -0.085 RESID 159 (D): CB 39.918 39.918 40.926 -1.008 RESID 159 (D): H 8.291 8.291 7.745 0.546 RESID 160 (K): N 115.755 115.755 116.328 -0.573 RESID 160 (K): HA 4.184 4.184 4.490 -0.306 RESID 160 (K): C 174.839 174.839 176.218 -1.379 RESID 160 (K): CA 55.101 55.101 56.145 -1.044 RESID 160 (K): CB 30.488 30.488 33.682 -3.194 RESID 160 (K): H 7.548 7.548 7.731 -0.183 RESID 161 (E): N 113.992 113.992 118.889 -4.897 RESID 161 (E): HA 3.751 3.751 4.472 -0.721 RESID 161 (E): C 175.781 175.781 175.048 0.733 RESID 161 (E): CA 56.779 56.779 55.365 1.413 RESID 161 (E): CB 25.054 25.054 31.363 -6.309 RESID 161 (E): H 7.846 7.846 7.910 -0.064 RESID 162 (M): N 118.893 118.893 118.088 0.805 RESID 162 (M): HA 3.941 3.941 4.088 -0.147 RESID 162 (M): C 176.597 176.597 175.811 0.786 RESID 162 (M): CA 52.646 52.646 56.528 -3.882 RESID 162 (M): CB 30.488 30.488 32.373 -1.885 RESID 162 (M): H 8.412 8.412 8.020 0.392 RESID 163 (Q): N 119.335 119.335 121.011 -1.676 RESID 163 (Q): HA 3.797 3.797 3.979 -0.182 RESID 163 (Q): C 177.397 177.397 177.928 -0.531 RESID 163 (Q): CA 59.176 59.176 59.006 0.170 RESID 163 (Q): CB 26.093 26.093 28.556 -2.463 RESID 163 (Q): H 8.614 8.614 8.886 -0.272 RESID 164 (V): N 116.963 116.963 116.555 0.408 RESID 164 (V): HA 3.806 3.806 3.870 -0.064 RESID 164 (V): C 175.459 175.459 176.604 -1.145 RESID 164 (V): CA 62.852 62.852 64.654 -1.802 RESID 164 (V): CB 30.089 30.089 30.409 -0.320 RESID 164 (V): H 7.918 7.918 7.717 0.201 RESID 165 (L): N 117.136 117.136 120.915 -3.779 RESID 165 (L): HA 3.825 3.825 4.353 -0.528 RESID 165 (L): C 174.579 174.579 177.907 -3.328 RESID 165 (L): CA 55.683 55.683 56.440 -0.757 RESID 165 (L): CB 39.678 39.678 40.893 -1.215 RESID 165 (L): H 7.734 7.734 8.218 -0.484 RESID 166 (V): N 119.429 119.429 119.309 0.120 RESID 166 (V): HA 3.724 3.724 3.568 0.156 RESID 166 (V): C 176.817 176.817 177.129 -0.312 RESID 166 (V): CA 66.848 66.848 66.345 0.503 RESID 166 (V): CB 29.370 29.370 31.842 -2.472 RESID 166 (V): H 7.330 7.330 7.849 -0.519 RESID 167 (S): N 110.701 110.701 114.283 -3.582 RESID 167 (S): C 176.737 176.737 176.454 0.283 RESID 167 (S): CA 60.215 60.215 60.965 -0.750 RESID 167 (S): CB 61.654 61.654 62.940 -1.286 RESID 167 (S): H 8.124 8.124 7.707 0.417 RESID 168 (R): N 122.947 122.947 122.907 0.040 RESID 168 (R): HA 3.686 3.686 4.263 -0.577 RESID 168 (R): C 175.439 175.439 178.262 -2.823 RESID 168 (R): CA 57.898 57.898 59.224 -1.327 RESID 168 (R): CB 28.011 28.011 30.536 -2.525 RESID 168 (R): H 6.597 6.597 7.978 -1.381 RESID 169 (I): N 118.197 118.197 120.416 -2.219 RESID 169 (I): HA 4.057 4.057 4.203 -0.146 RESID 169 (I): C 177.779 177.779 177.044 0.735 RESID 169 (I): CA 64.131 64.131 64.846 -0.715 RESID 169 (I): CB 36.961 36.961 38.241 -1.280 RESID 169 (I): H 7.931 7.931 8.219 -0.288 RESID 170 (A): N 119.181 119.181 120.467 -1.286 RESID 170 (A): HA 4.076 4.076 3.978 0.098 RESID 170 (A): C 179.195 179.195 178.931 0.264 RESID 170 (A): CA 53.902 53.902 54.712 -0.810 RESID 170 (A): CB 16.824 16.824 18.047 -1.223 RESID 170 (A): H 7.644 7.644 7.910 -0.266 RESID 171 (A): N 120.392 120.392 123.220 -2.828 RESID 171 (A): HA 3.968 3.968 4.070 -0.102 RESID 171 (A): C 180.833 180.833 179.233 1.600 RESID 171 (A): CA 54.142 54.142 55.430 -1.288 RESID 171 (A): CB 16.504 16.504 18.514 -2.010 RESID 171 (A): H 7.251 7.251 7.747 -0.496 RESID 172 (W): N 121.353 121.353 118.031 3.322 RESID 172 (W): HA 4.466 4.466 4.518 -0.052 RESID 172 (W): C 178.136 178.136 178.129 0.007 RESID 172 (W): CA 57.019 57.019 59.271 -2.252 RESID 172 (W): CB 27.292 27.292 29.070 -1.778 RESID 172 (W): H 8.942 8.942 8.107 0.835 RESID 173 (M): N 117.231 117.231 121.698 -4.467 RESID 173 (M): HA 4.130 4.130 3.210 0.920 RESID 173 (M): C 176.158 176.158 178.085 -1.927 RESID 173 (M): CA 60.238 60.238 58.738 1.500 RESID 173 (M): CB 28.833 28.833 31.932 -3.099 RESID 173 (M): H 8.850 8.850 7.223 1.627 RESID 174 (A): N 120.883 120.883 119.941 0.942 RESID 174 (A): HA 4.057 4.057 4.033 0.024 RESID 174 (A): C 178.875 178.875 179.740 -0.865 RESID 174 (A): CA 54.861 54.861 55.440 -0.578 RESID 174 (A): CB 16.687 16.687 18.029 -1.342 RESID 174 (A): H 8.179 8.179 8.106 0.073 RESID 175 (T): N 116.606 116.606 117.109 -0.503 RESID 175 (T): HA 4.057 4.057 4.020 0.037 RESID 175 (T): C 174.782 174.782 176.690 -1.908 RESID 175 (T): CA 66.209 66.209 67.288 -1.079 RESID 175 (T): CB 68.046 68.046 69.085 -1.039 RESID 175 (T): H 8.533 8.533 7.726 0.807 RESID 176 (Y): N 123.299 123.299 122.906 0.393 RESID 176 (Y): HA 4.130 4.130 4.422 -0.292 RESID 176 (Y): C 179.255 179.255 177.403 1.852 RESID 176 (Y): CA 62.373 62.373 61.540 0.833 RESID 176 (Y): CB 37.863 37.863 38.828 -0.965 RESID 176 (Y): H 8.839 8.839 8.651 0.188 RESID 177 (L): N 119.582 119.582 120.658 -1.076 RESID 177 (L): HA 3.723 3.723 3.975 -0.252 RESID 177 (L): C 177.979 177.979 178.688 -0.709 RESID 177 (L): CA 58.457 58.457 58.733 -0.276 RESID 177 (L): CB 41.276 41.276 42.239 -0.963 RESID 177 (L): H 8.762 8.762 8.878 -0.116 RESID 178 (N): N 117.329 117.329 115.901 1.428 RESID 178 (N): HA 4.224 4.224 4.508 -0.284 RESID 178 (N): C 176.021 176.021 177.197 -1.176 RESID 178 (N): CA 55.843 55.843 55.822 0.021 RESID 178 (N): CB 38.103 38.103 38.370 -0.267 RESID 178 (N): H 8.343 8.343 7.983 0.360 RESID 179 (D): N 115.272 115.272 119.926 -4.654 RESID 179 (D): HA 4.689 4.689 4.466 0.223 RESID 179 (D): C 177.557 177.557 176.803 0.754 RESID 179 (D): CA 55.900 55.900 56.775 -0.875 RESID 179 (D): CB 39.279 39.279 41.247 -1.968 RESID 179 (D): H 8.440 8.440 7.883 0.557 RESID 180 (H): N 111.652 111.652 114.504 -2.852 RESID 180 (H): HA 4.319 4.319 4.698 -0.379 RESID 180 (H): C 175.479 175.479 176.313 -0.834 RESID 180 (H): CA 55.421 55.421 56.797 -1.376 RESID 180 (H): CB 29.609 29.609 32.281 -2.672 RESID 180 (H): H 8.095 8.095 7.680 0.415 RESID 181 (L): N 116.951 116.951 122.165 -5.214 RESID 181 (L): HA 4.346 4.346 4.285 0.061 RESID 181 (L): C 176.160 176.160 178.093 -1.933 RESID 181 (L): CA 55.021 55.021 56.141 -1.120 RESID 181 (L): CB 41.756 41.756 41.310 0.446 RESID 181 (L): H 7.203 7.203 8.172 -0.969 RESID 182 (E): N 121.444 121.444 121.506 -0.062 RESID 182 (E): HA 4.020 4.020 4.210 -0.190 RESID 182 (E): CA 61.014 61.014 61.730 -0.716 RESID 182 (E): CB 25.956 25.956 28.167 -2.211 RESID 182 (E): H 8.584 8.584 8.088 0.496 RESID 184 (W): N 117.788 117.788 120.815 -3.027 RESID 184 (W): C 179.217 179.217 178.384 0.833 RESID 184 (W): CA 65.672 65.672 61.087 4.585 RESID 184 (W): CB 29.073 29.073 29.346 -0.273 RESID 184 (W): H 7.065 7.065 7.478 -0.413 RESID 185 (I): N 121.986 121.986 117.778 4.208 RESID 185 (I): HA 3.909 3.909 3.508 0.401 RESID 185 (I): C 178.655 178.655 177.615 1.040 RESID 185 (I): CA 65.272 65.272 65.135 0.137 RESID 185 (I): CB 35.945 35.945 37.741 -1.796 RESID 185 (I): H 8.397 8.397 8.037 0.360 RESID 186 (Q): N 116.438 116.438 119.865 -3.427 RESID 186 (Q): HA 3.834 3.834 3.106 0.728 RESID 186 (Q): C 179.035 179.035 178.742 0.293 RESID 186 (Q): CA 57.818 57.818 59.119 -1.301 RESID 186 (Q): CB 26.813 26.813 28.359 -1.546 RESID 186 (Q): H 8.363 8.363 7.603 0.760 RESID 187 (E): N 118.723 118.723 118.355 0.368 RESID 187 (E): HA 3.914 3.914 4.130 -0.216 RESID 187 (E): C 176.458 176.458 177.103 -0.645 RESID 187 (E): CA 57.019 57.019 58.433 -1.414 RESID 187 (E): CB 28.411 28.411 29.600 -1.189 RESID 187 (E): H 7.507 7.507 8.445 -0.938 RESID 188 (N): N 116.679 116.679 115.495 1.184 RESID 188 (N): HA 4.292 4.292 4.648 -0.356 RESID 188 (N): C 173.620 173.620 175.213 -1.593 RESID 188 (N): CA 52.863 52.863 53.535 -0.672 RESID 188 (N): CB 36.721 36.721 39.766 -3.045 RESID 188 (N): H 7.090 7.090 7.387 -0.297 RESID 189 (G): N 104.897 104.897 107.633 -2.736 RESID 189 (G): C 175.658 175.658 175.278 0.380 RESID 189 (G): CA 44.792 44.792 45.666 -0.874 RESID 189 (G): H 7.339 7.339 7.549 -0.210 RESID 190 (G): N 108.267 108.267 107.903 0.364 RESID 190 (G): C 173.021 173.021 175.207 -2.186 RESID 190 (G): CA 43.354 43.354 46.483 -3.129 RESID 190 (G): H 8.454 8.454 8.393 0.061 RESID 191 (W): N 118.009 118.009 119.507 -1.498 RESID 191 (W): HA 4.319 4.319 4.593 -0.274 RESID 191 (W): C 178.136 178.136 177.889 0.247 RESID 191 (W): CA 59.416 59.416 58.846 0.570 RESID 191 (W): CB 28.650 28.650 28.539 0.111 RESID 191 (W): H 8.684 8.684 7.277 1.407 RESID 192 (D): N 117.348 117.348 121.202 -3.854 RESID 192 (D): HA 4.243 4.243 4.503 -0.260 RESID 192 (D): C 179.058 179.058 178.017 1.041 RESID 192 (D): CA 56.859 56.859 57.213 -0.354 RESID 192 (D): CB 39.279 39.279 41.013 -1.734 RESID 192 (D): H 8.843 8.843 7.902 0.941 RESID 193 (T): N 116.159 116.159 116.371 -0.212 RESID 193 (T): HA 4.373 4.373 3.762 0.611 RESID 193 (T): C 174.979 174.979 176.610 -1.631 RESID 193 (T): CA 65.649 65.649 66.355 -0.706 RESID 193 (T): CB 67.327 67.327 68.042 -0.715 RESID 193 (T): H 7.442 7.442 8.408 -0.966 RESID 194 (F): N 121.832 121.832 120.763 1.069 RESID 194 (F): HA 4.280 4.280 4.258 0.022 RESID 194 (F): C 176.418 176.418 177.472 -1.054 RESID 194 (F): CA 61.014 61.014 60.373 0.640 RESID 194 (F): CB 36.881 36.881 38.108 -1.227 RESID 194 (F): H 6.528 6.528 7.833 -1.305 RESID 195 (V): N 117.028 117.028 120.133 -3.105 RESID 195 (V): HA 3.724 3.724 3.687 0.037 RESID 195 (V): C 178.078 178.078 178.020 0.058 RESID 195 (V): CA 65.752 65.752 66.853 -1.101 RESID 195 (V): CB 30.488 30.488 31.603 -1.115 RESID 195 (V): H 7.765 7.765 7.956 -0.191 RESID 196 (E): N 120.188 120.188 119.879 0.309 RESID 196 (E): HA 3.968 3.968 4.080 -0.112 RESID 196 (E): C 177.976 177.976 178.791 -0.815 RESID 196 (E): CA 58.320 58.320 59.281 -0.961 RESID 196 (E): CB 28.673 28.673 29.857 -1.184 RESID 196 (E): H 7.489 7.489 8.674 -1.185 RESID 197 (L): N 117.167 117.167 120.900 -3.733 RESID 197 (L): HA 3.833 3.833 4.037 -0.204 RESID 197 (L): C 178.376 178.376 178.063 0.313 RESID 197 (L): CA 55.900 55.900 57.981 -2.081 RESID 197 (L): CB 42.395 42.395 42.163 0.232 RESID 197 (L): H 7.585 7.585 7.620 -0.035 RESID 198 (Y): N 115.527 115.527 118.986 -3.459 RESID 198 (Y): HA 4.184 4.184 4.533 -0.349 RESID 198 (Y): C 176.577 176.577 177.051 -0.474 RESID 198 (Y): CA 58.377 58.377 59.735 -1.358 RESID 198 (Y): CB 37.521 37.521 39.165 -1.644 RESID 198 (Y): H 8.076 8.076 8.076 0.000 RESID 199 (G): N 108.390 108.390 106.108 2.282 RESID 199 (G): C 173.640 173.640 175.399 -1.759 RESID 199 (G): CA 44.553 44.553 44.665 -0.112 RESID 199 (G): H 8.051 8.051 8.174 -0.123 RESID 200 (N): N 118.395 118.395 119.012 -0.617 RESID 200 (N): HA 4.484 4.484 4.503 -0.019 RESID 200 (N): C 175.081 175.081 174.933 0.148 RESID 200 (N): CA 52.784 52.784 54.685 -1.901 RESID 200 (N): CB 37.441 37.441 38.898 -1.457 RESID 200 (N): H 8.334 8.334 8.067 0.267 RESID 201 (N): N 118.832 118.832 114.882 3.950 RESID 201 (N): HA 4.540 4.540 4.371 0.169 RESID 201 (N): C 175.239 175.239 175.026 0.213 RESID 201 (N): CA 55.660 55.660 53.835 1.825 RESID 201 (N): CB 37.441 37.441 36.250 1.191 RESID 201 (N): H 8.368 8.368 7.923 0.445 RESID 202 (A): N 123.342 123.342 121.343 1.999 RESID 202 (A): HA 4.243 4.243 4.014 0.229 RESID 202 (A): C 178.056 178.056 177.151 0.905 RESID 202 (A): CA 52.384 52.384 53.364 -0.980 RESID 202 (A): CB 17.543 17.543 19.037 -1.494 RESID 202 (A): H 8.096 8.096 8.488 -0.392 RESID 203 (A): N 121.662 121.662 116.895 4.767 RESID 203 (A): HA 4.076 4.076 4.060 0.016 RESID 203 (A): C 178.056 178.056 176.483 1.573 RESID 203 (A): CA 52.224 52.224 53.061 -0.837 RESID 203 (A): CB 17.303 17.303 17.261 0.042 RESID 203 (A): H 8.056 8.056 8.377 -0.322 RESID 204 (A): N 122.194 122.194 118.930 3.264 RESID 204 (A): HA 3.968 3.968 4.427 -0.459 RESID 204 (A): C 178.516 178.516 176.901 1.615 RESID 204 (A): CA 52.384 52.384 51.888 0.496 RESID 204 (A): CB 17.303 17.303 19.791 -2.488 RESID 204 (A): H 7.958 7.958 7.705 0.253 RESID 205 (E): N 118.602 118.602 118.740 -0.138 RESID 205 (E): HA 3.995 3.995 4.032 -0.037 RESID 205 (E): C 177.137 177.137 176.326 0.811 RESID 205 (E): CA 56.699 56.699 57.049 -0.350 RESID 205 (E): CB 28.411 28.411 28.428 -0.017 RESID 205 (E): H 8.206 8.206 8.436 -0.230 RESID 206 (S): N 115.357 115.357 114.394 0.963 RESID 206 (S): HA 4.184 4.184 4.117 0.067 RESID 206 (S): C 174.719 174.719 175.412 -0.693 RESID 206 (S): CA 58.377 58.377 60.699 -2.322 RESID 206 (S): CB 62.373 62.373 63.406 -1.032 RESID 206 (S): H 8.052 8.052 8.033 0.019 RESID 207 (R): N 121.838 121.838 121.449 0.389 RESID 207 (R): HA 4.157 4.157 4.258 -0.102 RESID 207 (R): C 175.978 175.978 175.685 0.293 RESID 207 (R): CA 55.740 55.740 57.801 -2.061 RESID 207 (R): CB 28.571 28.571 30.376 -1.805 RESID 207 (R): H 8.007 8.007 7.655 0.352 RESID 208 (K): N 121.204 121.204 127.436 -6.232 RESID 208 (K): HA 4.211 4.211 4.821 -0.610 RESID 208 (K): C 177.157 177.157 176.885 0.272 RESID 208 (K): CA 56.220 56.220 56.316 -0.095 RESID 208 (K): CB 31.128 31.128 32.803 -1.675 RESID 208 (K): H 8.178 8.178 8.592 -0.414 RESID 209 (G): N 109.526 109.526 109.724 -0.198 RESID 209 (G): C 173.900 173.900 175.122 -1.222 RESID 209 (G): CA 44.553 44.553 45.700 -1.147 RESID 209 (G): H 8.347 8.347 8.462 -0.115 RESID 210 (Q): N 119.207 119.207 117.610 1.597 RESID 210 (Q): HA 4.157 4.157 4.287 -0.130 RESID 210 (Q): C 176.877 176.877 175.245 1.632 RESID 210 (Q): CA 55.101 55.101 57.046 -1.945 RESID 210 (Q): CB 28.011 28.011 27.813 0.198 RESID 210 (Q): H 8.060 8.060 8.349 -0.289 RESID 211 (E): N 121.114 121.114 114.228 6.886 RESID 211 (E): HA 4.187 4.187 3.809 0.378 RESID 211 (E): C 175.741 175.741 175.016 0.725 RESID 211 (E): CA 56.300 56.300 57.750 -1.450 RESID 211 (E): CB 28.913 28.913 29.032 -0.119 RESID 211 (E): H 8.519 8.519 8.090 0.429 N HA C CA CB H RESID 4 (M): -3.056 -0.274 0.701 0.920 -2.376 -0.280 RESID 5 (S): -0.131 0.077 0.682 -1.190 0.154 -0.009 RESID 6 (Q): 6.673 0.315 0.376 -0.586 2.186 0.191 RESID 7 (S): 1.817 0.415 -0.167 -3.743 -0.801 0.567 RESID 8 (N): 0.094 -0.149 0.031 -1.611 -1.807 -0.494 RESID 9 (R): -0.581 -0.173 -1.393 -0.365 1.376 -0.648 RESID 10 (E): -2.066 -0.293 0.613 -0.172 -0.616 -0.463 RESID 11 (L): -0.097 -0.000 0.413 -1.101 -1.417 0.189 RESID 12 (V): -1.373 0.097 -0.843 1.024 -0.898 -0.001 RESID 13 (V): -0.120 0.036 1.089 0.176 -2.024 0.799 RESID 14 (D): -1.531 -0.571 -1.348 0.330 0.879 0.123 RESID 15 (F): 0.622 -0.164 -0.447 1.117 0.255 -0.492 RESID 16 (L): -4.868 -0.263 -3.262 -1.734 -1.487 0.887 RESID 17 (S): -0.581 -0.366 0.209 0.305 -2.167 0.585 RESID 18 (Y): 1.102 0.071 1.200 -2.551 -2.214 -0.782 RESID 19 (K): 0.413 -0.204 0.939 -3.010 -3.573 0.241 RESID 20 (L): -1.623 -0.175 0.620 0.305 -2.019 0.696 RESID 21 (S): 3.480 0.160 1.613 -0.326 -1.102 0.140 RESID 22 (Q): 3.555 -0.118 0.120 -0.204 -1.597 -0.303 RESID 23 (K): 3.531 -0.062 -0.738 -3.902 -2.102 -0.812 RESID 24 (G): -3.565 ----- -0.809 -1.494 ----- -0.249 RESID 25 (Y): -0.559 0.218 -1.637 -3.786 0.433 0.137 RESID 26 (S): 5.694 -0.569 -1.028 -0.786 -1.060 0.180 RESID 27 (W): 4.723 -0.058 -0.918 -2.047 1.304 0.288 RESID 28 (S): -2.118 0.127 2.011 -2.590 -0.826 -0.280 RESID 29 (Q): 0.362 -0.018 1.313 -2.421 -1.412 -1.119 RESID 30 (F): -5.278 0.160 -1.409 -1.924 -1.671 -1.155 RESID 31 (S): 0.645 0.024 -0.784 -0.636 0.867 -0.385 RESID 32 (D): 1.692 -0.242 -0.542 -1.518 -2.022 0.357 RESID 33 (V): 1.968 -0.402 -0.262 -1.340 -1.459 0.211 RESID 34 (E): 2.132 0.056 1.206 -1.754 0.189 0.096 RESID 35 (E): -2.566 -0.194 0.545 -0.811 -1.421 -0.141 RESID 36 (N): -6.458 -0.233 -0.829 -0.086 -0.482 -0.332 RESID 37 (R): 1.671 0.244 -0.808 -1.983 -1.557 0.466 RESID 38 (T): 0.280 -0.075 0.388 -1.197 -0.765 -0.021 RESID 39 (E): 0.881 -0.048 -0.034 -0.456 -0.673 0.151 RESID 40 (A): -0.695 -0.149 ----- -1.833 -2.185 -0.037 RESID 42 (E): -3.175 -0.539 1.352 1.085 -3.147 -0.031 RESID 43 (G): 0.609 ----- -0.476 -1.004 ----- 0.044 RESID 44 (T): 0.199 -0.349 -0.374 -1.373 -1.774 -0.041 RESID 45 (E): 0.443 -0.506 0.699 0.159 -1.255 0.180 RESID 46 (S): -0.517 -0.263 1.470 -0.479 -0.889 -0.148 RESID 47 (E): 1.731 ----- 0.912 0.762 -2.376 0.059 RESID 48 (M): 1.611 -0.210 0.239 -0.996 -3.746 0.173 RESID 49 (E): 4.068 -0.063 0.318 -1.023 -0.311 0.023 RESID 50 (T): 4.850 -0.320 ----- 0.299 -1.725 0.468 RESID 52 (S): 1.848 -0.289 -0.619 0.217 -0.332 0.408 RESID 53 (A): 0.220 0.022 -0.464 -3.047 -1.438 0.647 RESID 54 (I): 3.589 -0.021 0.420 0.587 -1.577 -0.125 RESID 55 (N): 2.335 0.268 0.013 -1.349 0.370 0.017 RESID 56 (G): 2.467 ----- 0.522 -0.305 ----- 0.085 RESID 57 (N): 1.558 0.138 ----- -3.018 -1.444 0.202 RESID 59 (S): 3.489 -0.520 0.585 0.518 -1.728 0.557 RESID 60 (W): -5.854 -0.323 1.012 -2.673 -1.023 -1.007 RESID 61 (H): 9.764 -0.514 1.807 0.072 -0.159 0.070 RESID 62 (L): 5.713 0.228 1.080 -1.815 -0.269 -0.158 RESID 63 (A): 4.179 -0.301 3.786 -0.502 -2.178 0.108 RESID 64 (D): -1.784 -0.679 -0.097 -1.249 -1.834 -0.551 RESID 65 (S): 2.116 -0.254 ----- -2.158 -1.746 0.093 RESID 67 (A): 2.683 0.056 0.817 -1.230 0.046 -0.337 RESID 68 (V): 6.303 -0.525 ----- 0.430 -1.155 -0.229 RESID 69 (N): 0.911 -0.532 -0.361 -2.374 -1.045 -0.015 RESID 70 (G): 3.093 ----- 4.390 0.087 ----- 0.348 RESID 71 (A): -1.294 -0.828 -0.220 -0.262 -4.776 0.193 RESID 72 (T): -5.970 -0.308 -0.074 0.854 -0.682 -0.752 RESID 73 (G): 1.775 ----- 2.722 -0.548 ----- 0.292 RESID 74 (H): 0.556 -0.745 2.950 1.404 -1.669 -0.810 RESID 75 (S): 5.286 -0.343 -0.961 0.306 -1.459 -0.074 RESID 76 (S): -1.463 -0.011 1.491 0.219 -1.565 -0.444 RESID 77 (S): 1.006 -0.186 0.105 -0.542 0.653 0.114 RESID 78 (L): 0.120 -0.302 -0.404 -1.832 -1.952 0.399 RESID 79 (D): 3.016 -0.571 -0.849 -0.006 -1.206 -0.302 RESID 80 (A): 1.883 -0.070 -3.356 -1.309 -1.854 -0.271 RESID 81 (R): -0.057 -0.287 1.223 3.639 2.055 -0.505 RESID 82 (E): -2.731 -0.421 0.894 -0.231 -4.241 -0.773 RESID 83 (V): -1.106 -0.204 1.517 -0.995 -3.186 0.182 RESID 84 (I): -3.437 -0.670 ----- 0.264 -2.169 -0.045 RESID 86 (M): 5.014 -0.139 -2.052 -1.901 -3.363 0.227 RESID 87 (A): 4.533 -0.448 ----- -3.312 -2.075 0.445 RESID 88 (A): 2.206 0.097 3.258 0.018 -1.025 0.129 RESID 89 (V): 0.984 0.227 -0.213 -3.299 -0.633 -0.326 RESID 90 (K): 4.178 0.173 -1.999 -2.840 -2.621 0.004 RESID 91 (Q): -0.762 -0.063 -3.694 1.191 -3.047 0.728 RESID 92 (A): -4.809 0.329 0.362 -1.176 -1.857 -0.352 RESID 93 (L): 1.573 0.163 -0.212 0.807 0.287 0.459 RESID 94 (R): -2.294 -0.135 0.120 -0.410 -1.936 0.308 RESID 95 (E): -3.056 -0.239 1.312 -1.260 -1.481 -0.612 RESID 96 (A): 1.580 -0.480 1.638 -0.732 -0.842 0.897 RESID 97 (G): 1.589 ----- -0.794 -0.787 ----- 0.738 RESID 98 (D): 0.239 -0.246 0.687 -0.418 -2.785 -0.459 RESID 99 (E): 0.859 0.056 0.352 -3.106 -0.891 0.217 RESID 100 (F): 5.169 -0.523 1.280 -3.013 -7.762 0.944 RESID 101 (E): -4.201 -0.321 -1.015 -1.910 -1.651 -0.623 RESID 102 (L): -3.152 -0.263 ----- 0.386 -1.399 -0.737 RESID 103 (R): -2.736 0.481 -1.057 -0.837 1.152 -0.443 RESID 104 (Y): 4.438 ----- -0.293 -1.833 -4.499 0.274 RESID 105 (R): -0.005 -0.300 0.267 0.340 1.051 -0.546 RESID 106 (R): 1.628 -0.623 1.322 -2.320 -1.911 0.326 RESID 107 (A): -1.052 -0.199 -1.664 0.998 -1.953 -0.409 RESID 108 (F): 3.870 -0.342 -0.046 -1.658 0.085 0.155 RESID 109 (S): -6.509 -0.468 1.390 -2.480 ----- 0.031 RESID 110 (D): -0.639 -0.242 0.969 0.333 -2.829 -0.405 RESID 111 (L): 0.136 -0.052 -0.724 -0.245 -0.461 0.000 RESID 112 (T): -2.078 0.300 0.525 -1.329 -0.883 0.727 RESID 113 (S): 0.488 -0.257 -0.742 -0.303 -1.062 -0.062 RESID 114 (Q): -1.665 -0.217 -1.105 -1.006 -0.900 -0.074 RESID 115 (L): 1.430 -0.177 -1.884 -0.924 -0.328 -0.667 RESID 116 (H): 4.495 0.016 -1.255 -1.617 -1.457 0.395 RESID 117 (I): 2.482 0.155 0.771 -1.252 0.095 0.555 RESID 118 (T): 1.372 -0.217 ----- -2.413 -5.136 0.337 RESID 120 (G): 1.725 ----- 6.153 -0.575 ----- 0.581 RESID 121 (T): -4.080 -0.216 3.972 -3.579 -6.053 -0.478 RESID 122 (A): -0.538 -0.385 1.165 0.530 -1.285 0.797 RESID 123 (Y): -0.428 0.348 -1.776 -1.030 -2.357 -0.096 RESID 124 (Q): -4.018 -0.187 -0.676 -0.589 -1.546 -0.366 RESID 125 (S): -0.816 0.002 3.679 0.113 -1.582 -0.447 RESID 126 (F): -9.611 0.258 -2.400 0.440 -1.427 -1.333 RESID 127 (E): 2.074 -0.026 -1.655 -0.752 -0.666 -0.057 RESID 128 (Q): -5.232 -0.118 0.538 -1.148 -1.441 0.248 RESID 129 (V): -0.959 0.054 0.586 -0.444 -1.352 -0.522 RESID 130 (V): 0.244 0.597 0.219 -6.413 -1.149 0.921 RESID 131 (N): -1.183 -0.171 0.735 -2.015 -2.276 0.599 RESID 132 (E): -1.667 -0.265 1.026 -0.932 -2.276 -0.967 RESID 133 (L): 1.105 0.096 -0.091 -0.610 -1.851 0.229 RESID 134 (F): -2.220 -0.411 0.676 -0.544 -1.648 -0.616 RESID 135 (R): 4.249 -0.205 1.190 1.874 -0.114 -0.662 RESID 136 (D): 2.098 0.380 1.043 -2.499 -0.884 0.599 RESID 137 (G): 2.953 ----- 0.713 -1.962 ----- -0.338 RESID 138 (V): -1.769 0.211 -0.674 2.957 -0.156 0.399 RESID 139 (N): -6.604 -0.839 -1.069 -1.705 -0.374 -1.532 RESID 140 (W): -1.036 0.020 -0.658 0.595 1.298 0.019 RESID 141 (G): -0.962 ----- 1.162 -0.040 ----- -0.190 RESID 142 (R): -0.637 -0.305 -1.217 -0.425 -0.488 -0.122 RESID 143 (I): 0.460 -0.190 -0.125 1.248 -2.792 -0.906 RESID 144 (V): 1.103 0.183 -0.034 0.593 -1.774 0.655 RESID 145 (A): -1.531 -0.323 -1.239 -0.666 -1.649 -0.463 RESID 146 (F): -0.366 0.142 0.545 0.382 -1.134 -0.230 RESID 147 (F): 0.508 -0.211 0.679 -0.883 0.834 -0.131 RESID 148 (S): -2.289 0.266 1.203 2.097 -1.140 0.805 RESID 149 (F): 4.204 -0.512 -1.920 -1.183 -1.040 1.424 RESID 150 (G): -0.483 ----- 0.661 0.950 ----- -0.249 RESID 151 (G): -0.884 ----- -0.915 1.791 ----- 0.708 RESID 152 (A): 0.624 0.134 -0.030 0.650 -1.566 -0.030 RESID 153 (L): -0.708 -0.187 2.342 -2.383 -1.996 0.565 RESID 154 (C): 0.739 -0.051 ----- 2.064 -1.048 0.303 RESID 155 (V): 0.942 -0.132 -0.335 1.590 0.419 0.919 RESID 156 (E): -1.279 -0.218 -0.340 -0.473 -1.885 0.824 RESID 157 (S): -1.724 ----- -1.735 1.121 -2.273 -0.560 RESID 158 (V): -0.372 -0.236 1.776 -0.719 -1.540 -0.300 RESID 159 (D): 4.837 -0.348 0.669 -0.085 -1.008 0.546 RESID 160 (K): -0.573 -0.306 -1.379 -1.044 -3.194 -0.183 RESID 161 (E): -4.897 -0.721 0.733 1.413 -6.309 -0.064 RESID 162 (M): 0.805 -0.147 0.786 -3.882 -1.885 0.392 RESID 163 (Q): -1.676 -0.182 -0.531 0.170 -2.463 -0.272 RESID 164 (V): 0.408 -0.064 -1.145 -1.802 -0.320 0.201 RESID 165 (L): -3.779 -0.528 -3.328 -0.757 -1.215 -0.484 RESID 166 (V): 0.120 0.156 -0.312 0.503 -2.472 -0.519 RESID 167 (S): -3.582 ----- 0.283 -0.750 -1.286 0.417 RESID 168 (R): 0.040 -0.577 -2.823 -1.327 -2.525 -1.381 RESID 169 (I): -2.219 -0.146 0.735 -0.715 -1.280 -0.288 RESID 170 (A): -1.286 0.098 0.264 -0.810 -1.223 -0.266 RESID 171 (A): -2.828 -0.102 1.600 -1.288 -2.010 -0.496 RESID 172 (W): 3.322 -0.052 0.007 -2.252 -1.778 0.835 RESID 173 (M): -4.467 0.920 -1.927 1.500 -3.099 1.627 RESID 174 (A): 0.942 0.024 -0.865 -0.578 -1.342 0.073 RESID 175 (T): -0.503 0.037 -1.908 -1.079 -1.039 0.807 RESID 176 (Y): 0.393 -0.292 1.852 0.833 -0.965 0.188 RESID 177 (L): -1.076 -0.252 -0.709 -0.276 -0.963 -0.116 RESID 178 (N): 1.428 -0.284 -1.176 0.021 -0.267 0.360 RESID 179 (D): -4.654 0.223 0.754 -0.875 -1.968 0.557 RESID 180 (H): -2.852 -0.379 -0.834 -1.376 -2.672 0.415 RESID 181 (L): -5.214 0.061 -1.933 -1.120 0.446 -0.969 RESID 182 (E): -0.062 -0.190 ----- -0.716 -2.211 0.496 RESID 184 (W): -3.027 ----- 0.833 4.585 -0.273 -0.413 RESID 185 (I): 4.208 0.401 1.040 0.137 -1.796 0.360 RESID 186 (Q): -3.427 0.728 0.293 -1.301 -1.546 0.760 RESID 187 (E): 0.368 -0.216 -0.645 -1.414 -1.189 -0.938 RESID 188 (N): 1.184 -0.356 -1.593 -0.672 -3.045 -0.297 RESID 189 (G): -2.736 ----- 0.380 -0.874 ----- -0.210 RESID 190 (G): 0.364 ----- -2.186 -3.129 ----- 0.061 RESID 191 (W): -1.498 -0.274 0.247 0.570 0.111 1.407 RESID 192 (D): -3.854 -0.260 1.041 -0.354 -1.734 0.941 RESID 193 (T): -0.212 0.611 -1.631 -0.706 -0.715 -0.966 RESID 194 (F): 1.069 0.022 -1.054 0.640 -1.227 -1.305 RESID 195 (V): -3.105 0.037 0.058 -1.101 -1.115 -0.191 RESID 196 (E): 0.309 -0.112 -0.815 -0.961 -1.184 -1.185 RESID 197 (L): -3.733 -0.204 0.313 -2.081 0.232 -0.035 RESID 198 (Y): -3.459 -0.349 -0.474 -1.358 -1.644 0.000 RESID 199 (G): 2.282 ----- -1.759 -0.112 ----- -0.123 RESID 200 (N): -0.617 -0.019 0.148 -1.901 -1.457 0.267 RESID 201 (N): 3.950 0.169 0.213 1.825 1.191 0.445 RESID 202 (A): 1.999 0.229 0.905 -0.980 -1.494 -0.392 RESID 203 (A): 4.767 0.016 1.573 -0.837 0.042 -0.322 RESID 204 (A): 3.264 -0.459 1.615 0.496 -2.488 0.253 RESID 205 (E): -0.138 -0.037 0.811 -0.350 -0.017 -0.230 RESID 206 (S): 0.963 0.067 -0.693 -2.322 -1.032 0.019 RESID 207 (R): 0.389 -0.102 0.293 -2.061 -1.805 0.352 RESID 208 (K): -6.232 -0.610 0.272 -0.095 -1.675 -0.414 RESID 209 (G): -0.198 ----- -1.222 -1.147 ----- -0.115 RESID 210 (Q): 1.597 -0.130 1.632 -1.945 0.198 -0.289 RESID 211 (E): 6.886 0.378 0.725 -1.450 -0.119 0.429 DATA CS_STAT_INFO N RMS: 2.956 ppm Count: 202 Average Difference: -0.071 +/- 2.962 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 211 Average Difference: 0.098 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.397 ppm Count: 190 Average Difference: -0.088 +/- 1.398 ppm DATA CS_STAT_INFO CA RMS: 1.594 ppm Count: 202 Average Difference: 0.734 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 2.009 ppm Count: 186 Average Difference: 1.313 +/- 1.525 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 202 Average Difference: 0.013 +/- 0.543 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 118.519 -1.230 RESID 2 (H): CA 56.562 56.562 55.851 0.711 RESID 2 (H): CB 38.023 38.023 31.069 6.954 RESID 2 (H): H 7.364 7.364 8.251 -0.887 RESID 4 (M): N 119.272 119.272 122.184 -2.912 RESID 4 (M): HA 4.120 4.120 4.600 -0.480 RESID 4 (M): C 176.438 176.438 175.410 1.028 RESID 4 (M): CA 55.341 55.341 56.579 -1.238 RESID 4 (M): CB 29.313 29.313 33.292 -3.979 RESID 4 (M): H 8.114 8.114 8.746 -0.632 RESID 5 (S): N 116.171 116.171 113.691 2.480 RESID 5 (S): HA 4.169 4.169 4.490 -0.321 RESID 5 (S): C 174.320 174.320 173.025 1.295 RESID 5 (S): CA 57.898 57.898 58.455 -0.557 RESID 5 (S): CB 62.533 62.533 63.571 -1.038 RESID 5 (S): H 8.224 8.224 7.714 0.510 RESID 6 (Q): N 122.317 122.317 118.871 3.446 RESID 6 (Q): HA 4.224 4.224 3.883 0.341 RESID 6 (Q): C 176.418 176.418 175.786 0.632 RESID 6 (Q): CA 55.900 55.900 56.262 -0.362 RESID 6 (Q): CB 28.810 28.810 27.373 1.437 RESID 6 (Q): H 8.333 8.333 8.214 0.119 RESID 7 (S): N 116.584 116.584 114.247 2.337 RESID 7 (S): HA 4.292 4.292 3.762 0.530 RESID 7 (S): C 175.441 175.441 175.901 -0.460 RESID 7 (S): CA 57.681 57.681 61.537 -3.856 RESID 7 (S): CB 61.916 61.916 62.225 -0.309 RESID 7 (S): H 8.221 8.221 8.366 -0.145 RESID 8 (N): N 119.382 119.382 119.036 0.346 RESID 8 (N): HA 4.508 4.508 4.744 -0.236 RESID 8 (N): C 177.259 177.259 177.197 0.062 RESID 8 (N): CA 55.284 55.284 56.786 -1.502 RESID 8 (N): CB 36.664 36.664 38.406 -1.742 RESID 8 (N): H 8.388 8.388 8.925 -0.537 RESID 9 (R): N 119.216 119.216 119.455 -0.239 RESID 9 (R): HA 3.865 3.865 4.017 -0.152 RESID 9 (R): C 176.817 176.817 178.422 -1.605 RESID 9 (R): CA 58.879 58.879 59.282 -0.403 RESID 9 (R): CB 31.310 31.310 29.835 1.475 RESID 9 (R): H 7.814 7.814 8.414 -0.600 RESID 10 (E): N 117.009 117.009 119.108 -2.099 RESID 10 (E): HA 3.833 3.833 4.135 -0.302 RESID 10 (E): C 179.475 179.475 179.183 0.292 RESID 10 (E): CA 58.800 58.800 58.923 -0.123 RESID 10 (E): CB 28.993 28.993 29.338 -0.345 RESID 10 (E): H 7.959 7.959 7.908 0.051 RESID 11 (L): N 119.956 119.956 121.486 -1.530 RESID 11 (L): HA 4.132 4.132 4.130 0.002 RESID 11 (L): C 178.096 178.096 178.586 -0.490 RESID 11 (L): CA 57.201 57.201 58.497 -1.296 RESID 11 (L): CB 39.918 39.918 41.993 -2.075 RESID 11 (L): H 7.806 7.806 8.236 -0.430 RESID 12 (V): N 117.702 117.702 118.957 -1.255 RESID 12 (V): HA 3.667 3.667 3.943 -0.276 RESID 12 (V): C 176.997 176.997 177.499 -0.502 RESID 12 (V): CA 67.088 67.088 66.100 0.988 RESID 12 (V): CB 30.968 30.968 31.843 -0.875 RESID 12 (V): H 7.690 7.690 7.755 -0.065 RESID 13 (V): N 116.390 116.390 114.852 1.538 RESID 13 (V): HA 3.779 3.779 3.724 0.055 RESID 13 (V): C 178.416 178.416 177.118 1.298 RESID 13 (V): CA 65.912 65.912 65.630 0.282 RESID 13 (V): CB 28.593 28.593 30.918 -2.325 RESID 13 (V): H 8.238 8.238 7.253 0.985 RESID 14 (D): N 120.318 120.318 122.268 -1.950 RESID 14 (D): HA 3.872 3.872 4.453 -0.581 RESID 14 (D): C 177.040 177.040 178.165 -1.125 RESID 14 (D): CA 57.978 57.978 56.868 1.110 RESID 14 (D): CB 42.258 42.258 41.283 0.974 RESID 14 (D): H 7.954 7.954 7.958 -0.004 RESID 15 (F): N 119.817 119.817 120.434 -0.617 RESID 15 (F): HA 4.150 4.150 4.271 -0.121 RESID 15 (F): C 177.876 177.876 177.303 0.573 RESID 15 (F): CA 62.475 62.475 61.265 1.210 RESID 15 (F): CB 38.582 38.582 38.803 -0.222 RESID 15 (F): H 8.293 8.293 8.570 -0.277 RESID 16 (L): N 116.294 116.294 121.337 -5.043 RESID 16 (L): HA 3.816 3.816 3.166 0.650 RESID 16 (L): C 175.618 175.618 178.239 -2.621 RESID 16 (L): CA 57.578 57.578 58.177 -0.599 RESID 16 (L): CB 40.340 40.340 41.505 -1.165 RESID 16 (L): H 8.736 8.736 7.192 1.544 RESID 17 (S): N 113.580 113.580 114.298 -0.718 RESID 17 (S): HA 3.771 3.771 3.923 -0.152 RESID 17 (S): C 176.980 176.980 176.708 0.272 RESID 17 (S): CA 61.654 61.654 61.861 -0.207 RESID 17 (S): CB 60.854 60.854 63.235 -2.381 RESID 17 (S): H 8.352 8.352 7.705 0.647 RESID 18 (Y): N 124.508 124.508 122.309 2.199 RESID 18 (Y): HA 4.184 4.184 4.146 0.038 RESID 18 (Y): C 177.996 177.996 176.858 1.138 RESID 18 (Y): CA 59.279 59.279 61.751 -2.472 RESID 18 (Y): CB 36.345 36.345 38.727 -2.382 RESID 18 (Y): H 8.192 8.192 8.832 -0.640 RESID 19 (K): N 119.766 119.766 119.774 -0.008 RESID 19 (K): HA 3.742 3.742 4.070 -0.328 RESID 19 (K): C 179.974 179.974 179.294 0.680 RESID 19 (K): CA 56.083 56.083 59.615 -3.532 RESID 19 (K): CB 28.650 28.650 32.459 -3.809 RESID 19 (K): H 8.224 8.224 7.795 0.429 RESID 20 (L): N 118.032 118.032 119.618 -1.586 RESID 20 (L): HA 3.968 3.968 4.246 -0.278 RESID 20 (L): C 179.654 179.654 179.091 0.563 RESID 20 (L): CA 57.978 57.978 57.677 0.301 RESID 20 (L): CB 39.438 39.438 41.881 -2.443 RESID 20 (L): H 8.538 8.538 8.543 -0.005 RESID 21 (S): N 117.253 117.253 113.734 3.519 RESID 21 (S): HA 4.292 4.292 3.453 0.839 RESID 21 (S): C 178.356 178.356 175.981 2.375 RESID 21 (S): CA 60.375 60.375 61.270 -0.895 RESID 21 (S): CB 61.836 61.836 62.760 -0.924 RESID 21 (S): H 8.265 8.265 8.230 0.035 RESID 22 (Q): N 122.555 122.555 119.178 3.377 RESID 22 (Q): HA 3.806 3.806 4.050 -0.244 RESID 22 (Q): C 176.997 176.997 176.909 0.088 RESID 22 (Q): CA 57.578 57.578 58.048 -0.470 RESID 22 (Q): CB 27.132 27.132 29.183 -2.051 RESID 22 (Q): H 7.614 7.614 7.675 -0.061 RESID 23 (K): N 116.070 116.070 110.873 5.197 RESID 23 (K): HA 4.238 4.238 4.514 -0.276 RESID 23 (K): C 175.419 175.419 177.523 -2.104 RESID 23 (K): CA 52.943 52.943 56.891 -3.948 RESID 23 (K): CB 31.048 31.048 32.174 -1.126 RESID 23 (K): H 7.149 7.149 8.138 -0.989 RESID 24 (G): N 105.373 105.373 109.550 -4.177 RESID 24 (G): C 173.680 173.680 175.341 -1.661 RESID 24 (G): CA 44.313 44.313 47.761 -3.448 RESID 24 (G): H 7.510 7.510 8.566 -1.056 RESID 25 (Y): N 119.630 119.630 116.123 3.507 RESID 25 (Y): HA 4.447 4.447 4.700 -0.253 RESID 25 (Y): C 174.779 174.779 175.141 -0.362 RESID 25 (Y): CA 57.761 57.761 55.217 2.544 RESID 25 (Y): CB 39.301 39.301 38.842 0.459 RESID 25 (Y): H 7.811 7.811 8.270 -0.459 RESID 26 (S): N 115.692 115.692 116.243 -0.551 RESID 26 (S): HA 4.184 4.184 4.067 0.117 RESID 26 (S): C 173.860 173.860 175.469 -1.609 RESID 26 (S): CA 56.083 56.083 58.674 -2.591 RESID 26 (S): CB 63.275 63.275 64.659 -1.384 RESID 26 (S): H 8.465 8.465 8.151 0.314 RESID 27 (W): N 126.635 126.635 122.947 3.688 RESID 27 (W): HA 4.211 4.211 4.468 -0.257 RESID 27 (W): C 176.278 176.278 176.178 0.100 RESID 27 (W): CA 58.400 58.400 60.682 -2.283 RESID 27 (W): CB 29.210 29.210 29.519 -0.309 RESID 27 (W): H 8.784 8.784 8.647 0.137 RESID 28 (S): N 113.615 113.615 112.646 0.969 RESID 28 (S): HA 4.238 4.238 3.612 0.626 RESID 28 (S): C 177.719 177.719 176.034 1.685 RESID 28 (S): CA 58.640 58.640 57.855 0.785 RESID 28 (S): CB 61.996 61.996 62.678 -0.682 RESID 28 (S): H 8.060 8.060 7.026 1.034 RESID 29 (Q): N 119.782 119.782 120.980 -1.198 RESID 29 (Q): HA 4.147 4.147 3.801 0.346 RESID 29 (Q): C 179.435 179.435 176.733 2.702 RESID 29 (Q): CA 56.379 56.379 58.219 -1.840 RESID 29 (Q): CB 27.235 27.235 27.973 -0.738 RESID 29 (Q): H 7.335 7.335 8.184 -0.849 RESID 30 (F): N 114.022 114.022 113.943 0.079 RESID 30 (F): HA 4.633 4.633 4.717 -0.084 RESID 30 (F): C 175.141 175.141 175.936 -0.795 RESID 30 (F): CA 56.163 56.163 55.850 0.313 RESID 30 (F): CB 37.840 37.840 40.253 -2.413 RESID 30 (F): H 6.758 6.758 7.023 -0.265 RESID 31 (S): N 114.591 114.591 116.148 -1.557 RESID 31 (S): HA 4.238 4.238 4.091 0.147 RESID 31 (S): C 173.660 173.660 174.279 -0.619 RESID 31 (S): CA 57.841 57.841 59.163 -1.322 RESID 31 (S): CB 63.275 63.275 62.267 1.008 RESID 31 (S): H 7.464 7.464 7.672 -0.208 RESID 32 (D): N 122.131 122.131 115.976 6.155 RESID 32 (D): HA 4.466 4.466 4.441 0.025 RESID 32 (D): C 175.938 175.938 174.920 1.018 RESID 32 (D): CA 53.446 53.446 55.771 -2.325 RESID 32 (D): CB 39.701 39.701 40.044 -0.343 RESID 32 (D): H 8.223 8.223 8.459 -0.236 RESID 33 (V): N 118.757 118.757 116.159 2.598 RESID 33 (V): HA 3.860 3.860 4.193 -0.333 RESID 33 (V): C 176.001 176.001 177.208 -1.207 RESID 33 (V): CA 61.574 61.574 63.110 -1.536 RESID 33 (V): CB 31.310 31.310 34.424 -3.114 RESID 33 (V): H 7.819 7.819 7.899 -0.080 RESID 34 (E): N 123.761 123.761 118.534 5.227 RESID 34 (E): HA 3.919 3.919 3.977 -0.058 RESID 34 (E): C 176.340 176.340 176.424 -0.084 RESID 34 (E): CA 55.523 55.523 59.360 -3.837 RESID 34 (E): CB 28.993 28.993 28.945 0.048 RESID 34 (E): H 8.310 8.310 8.712 -0.402 RESID 35 (E): N 121.432 121.432 117.095 4.337 RESID 35 (E): HA 4.224 4.224 4.362 -0.138 RESID 35 (E): C 175.838 175.838 175.990 -0.152 RESID 35 (E): CA 56.163 56.163 56.943 -0.780 RESID 35 (E): CB 28.913 28.913 30.770 -1.857 RESID 35 (E): H 8.026 8.026 8.539 -0.513 RESID 36 (N): N 119.135 119.135 115.716 3.419 RESID 36 (N): HA 4.481 4.481 4.648 -0.167 RESID 36 (N): C 174.719 174.719 174.485 0.234 RESID 36 (N): CA 52.704 52.704 53.923 -1.219 RESID 36 (N): CB 37.680 37.680 39.059 -1.379 RESID 36 (N): H 8.364 8.364 8.549 -0.185 RESID 37 (R): N 121.686 121.686 120.480 1.206 RESID 37 (R): HA 4.410 4.410 4.871 -0.461 RESID 37 (R): C 176.158 176.158 175.443 0.715 RESID 37 (R): CA 55.261 55.261 55.288 -0.027 RESID 37 (R): CB 29.290 29.290 31.270 -1.980 RESID 37 (R): H 8.192 8.192 8.152 0.040 RESID 38 (T): N 115.736 115.736 114.430 1.306 RESID 38 (T): HA 4.206 4.206 4.125 0.081 RESID 38 (T): C 174.120 174.120 174.216 -0.096 RESID 38 (T): CA 61.254 61.254 63.014 -1.760 RESID 38 (T): CB 68.686 68.686 69.024 -0.338 RESID 38 (T): H 8.167 8.167 8.217 -0.050 RESID 39 (E): N 123.072 123.072 119.880 3.192 RESID 39 (E): HA 4.103 4.103 4.041 0.062 RESID 39 (E): C 175.359 175.359 175.569 -0.210 RESID 39 (E): CA 55.341 55.341 55.981 -0.640 RESID 39 (E): CB 29.050 29.050 29.410 -0.360 RESID 39 (E): H 8.292 8.292 8.269 0.023 RESID 40 (A): N 126.162 126.162 126.635 -0.473 RESID 40 (A): HA 4.169 4.169 4.562 -0.393 RESID 40 (A): CA 49.587 49.587 50.729 -1.142 RESID 40 (A): CB 16.824 16.824 19.546 -2.722 RESID 40 (A): H 8.253 8.253 8.112 0.141 RESID 42 (E): N 121.009 121.009 122.629 -1.620 RESID 42 (E): HA 4.049 4.049 4.539 -0.490 RESID 42 (E): C 176.857 176.857 175.884 0.973 RESID 42 (E): CA 56.322 56.322 55.642 0.680 RESID 42 (E): CB 29.233 29.233 30.803 -1.570 RESID 42 (E): H 8.447 8.447 8.224 0.223 RESID 43 (G): N 110.039 110.039 109.107 0.932 RESID 43 (G): C 174.180 174.180 174.547 -0.367 RESID 43 (G): CA 44.496 44.496 46.258 -1.762 RESID 43 (G): H 8.406 8.406 8.953 -0.547 RESID 44 (T): N 113.014 113.014 111.591 1.423 RESID 44 (T): HA 4.130 4.130 4.357 -0.227 RESID 44 (T): C 174.599 174.599 174.105 0.494 RESID 44 (T): CA 61.174 61.174 62.445 -1.271 RESID 44 (T): CB 68.766 68.766 68.833 -0.067 RESID 44 (T): H 7.952 7.952 7.809 0.143 RESID 45 (E): N 122.904 122.904 120.957 1.947 RESID 45 (E): HA 4.157 4.157 4.416 -0.259 RESID 45 (E): C 177.119 177.119 175.792 1.327 RESID 45 (E): CA 56.140 56.140 56.972 -0.832 RESID 45 (E): CB 28.571 28.571 30.253 -1.682 RESID 45 (E): H 8.524 8.524 7.979 0.545 RESID 46 (S): N 115.236 115.236 117.671 -2.435 RESID 46 (S): HA 4.120 4.120 4.268 -0.148 RESID 46 (S): C 176.320 176.320 175.656 0.664 RESID 46 (S): CA 58.240 58.240 59.189 -0.949 RESID 46 (S): CB 62.236 62.236 63.448 -1.212 RESID 46 (S): H 8.053 8.053 8.387 -0.334 RESID 47 (E): N 122.899 122.899 121.710 1.189 RESID 47 (E): C 177.319 177.319 176.839 0.480 RESID 47 (E): CA 56.882 56.882 57.374 -0.492 RESID 47 (E): CB 27.155 27.155 29.838 -2.683 RESID 47 (E): H 8.455 8.455 8.196 0.259 RESID 48 (M): N 119.852 119.852 116.244 3.608 RESID 48 (M): HA 4.076 4.076 4.112 -0.036 RESID 48 (M): C 176.280 176.280 175.067 1.213 RESID 48 (M): CA 55.204 55.204 55.970 -0.766 RESID 48 (M): CB 28.993 28.993 31.144 -2.151 RESID 48 (M): H 8.112 8.112 7.929 0.183 RESID 49 (E): N 121.542 121.542 115.481 6.061 RESID 49 (E): HA 4.049 4.049 3.934 0.115 RESID 49 (E): C 175.978 175.978 175.895 0.083 RESID 49 (E): CA 55.843 55.843 56.929 -1.086 RESID 49 (E): CB 28.970 28.970 28.709 0.261 RESID 49 (E): H 8.318 8.318 8.560 -0.242 RESID 50 (T): N 117.711 117.711 114.821 2.890 RESID 50 (T): HA 4.400 4.400 4.184 0.216 RESID 50 (T): CA 58.959 58.959 62.057 -3.098 RESID 50 (T): CB 68.606 68.606 69.771 -1.165 RESID 50 (T): H 8.161 8.161 7.587 0.574 RESID 52 (S): N 115.578 115.578 113.289 2.289 RESID 52 (S): HA 4.206 4.206 4.209 -0.003 RESID 52 (S): C 174.200 174.200 173.413 0.787 RESID 52 (S): CA 57.818 57.818 58.609 -0.791 RESID 52 (S): CB 62.613 62.613 62.791 -0.178 RESID 52 (S): H 8.273 8.273 8.818 -0.545 RESID 53 (A): N 125.481 125.481 121.021 4.460 RESID 53 (A): HA 4.130 4.130 4.452 -0.322 RESID 53 (A): C 177.676 177.676 176.910 0.766 RESID 53 (A): CA 51.665 51.665 52.230 -0.565 RESID 53 (A): CB 17.783 17.783 19.782 -1.999 RESID 53 (A): H 8.198 8.198 8.105 0.093 RESID 54 (I): N 118.559 118.559 118.683 -0.124 RESID 54 (I): HA 4.002 4.002 4.253 -0.251 RESID 54 (I): C 175.861 175.861 175.729 0.132 RESID 54 (I): CA 61.494 61.494 61.938 -0.444 RESID 54 (I): CB 37.304 37.304 38.885 -1.581 RESID 54 (I): H 7.931 7.931 8.028 -0.097 RESID 55 (N): N 121.305 121.305 116.238 5.067 RESID 55 (N): HA 4.603 4.603 4.854 -0.251 RESID 55 (N): C 175.159 175.159 174.786 0.373 RESID 55 (N): CA 52.646 52.646 52.841 -0.195 RESID 55 (N): CB 37.783 37.783 40.215 -2.432 RESID 55 (N): H 8.354 8.354 8.165 0.189 RESID 56 (G): N 108.575 108.575 109.036 -0.461 RESID 56 (G): C 173.083 173.083 174.839 -1.756 RESID 56 (G): CA 44.393 44.393 45.617 -1.224 RESID 56 (G): H 8.135 8.135 8.103 0.032 RESID 57 (N): N 118.964 118.964 119.923 -0.959 RESID 57 (N): HA 4.577 4.577 4.849 -0.272 RESID 57 (N): CA 50.249 50.249 56.108 -5.859 RESID 57 (N): CB 36.824 36.824 37.489 -0.665 RESID 57 (N): H 8.023 8.023 8.334 -0.311 RESID 59 (S): N 114.705 114.705 116.674 -1.969 RESID 59 (S): HA 4.130 4.130 4.650 -0.520 RESID 59 (S): C 174.182 174.182 174.299 -0.117 RESID 59 (S): CA 58.217 58.217 58.786 -0.569 RESID 59 (S): CB 62.133 62.133 64.560 -2.427 RESID 59 (S): H 8.199 8.199 8.496 -0.297 RESID 60 (W): N 121.696 121.696 122.315 -0.619 RESID 60 (W): HA 4.174 4.174 4.852 -0.678 RESID 60 (W): C 177.557 177.557 175.876 1.681 RESID 60 (W): CA 56.482 56.482 58.305 -1.823 RESID 60 (W): CB 28.274 28.274 30.605 -2.332 RESID 60 (W): H 7.732 7.732 8.249 -0.517 RESID 61 (H): N 126.461 126.461 119.894 6.567 RESID 61 (H): HA 4.094 4.094 4.604 -0.510 RESID 61 (H): C 177.557 177.557 174.405 3.152 RESID 61 (H): CA 56.379 56.379 58.048 -1.669 RESID 61 (H): CB 30.032 30.032 31.288 -1.256 RESID 61 (H): H 7.869 7.869 8.362 -0.493 RESID 62 (L): N 122.899 122.899 120.454 2.445 RESID 62 (L): HA 4.262 4.262 4.248 0.014 RESID 62 (L): C 176.717 176.717 174.625 2.092 RESID 62 (L): CA 53.982 53.982 55.526 -1.544 RESID 62 (L): CB 40.477 40.477 41.933 -1.456 RESID 62 (L): H 7.804 7.804 8.126 -0.322 RESID 63 (A): N 123.773 123.773 121.377 2.396 RESID 63 (A): HA 4.049 4.049 3.972 0.077 RESID 63 (A): C 179.954 179.954 176.107 3.847 RESID 63 (A): CA 51.448 51.448 52.625 -1.177 RESID 63 (A): CB 17.383 17.383 18.507 -1.124 RESID 63 (A): H 8.087 8.087 7.682 0.405 RESID 64 (D): N 118.510 118.510 119.711 -1.201 RESID 64 (D): HA 4.080 4.080 4.614 -0.534 RESID 64 (D): C 175.601 175.601 176.256 -0.655 RESID 64 (D): CA 53.366 53.366 55.736 -2.370 RESID 64 (D): CB 39.941 39.941 41.181 -1.240 RESID 64 (D): H 8.091 8.091 8.572 -0.481 RESID 65 (S): N 116.189 116.189 114.884 1.305 RESID 65 (S): HA 4.576 4.576 4.766 -0.190 RESID 65 (S): CA 55.443 55.443 56.615 -1.172 RESID 65 (S): CB 62.396 62.396 66.032 -3.636 RESID 65 (S): H 7.978 7.978 8.016 -0.038 RESID 67 (A): N 123.399 123.399 122.054 1.345 RESID 67 (A): HA 4.200 4.200 4.161 0.039 RESID 67 (A): C 177.579 177.579 178.189 -0.610 RESID 67 (A): CA 51.528 51.528 52.193 -0.665 RESID 67 (A): CB 17.566 17.566 17.675 -0.110 RESID 67 (A): H 8.173 8.173 7.891 0.282 RESID 68 (V): N 118.835 118.835 118.191 0.644 RESID 68 (V): HA 3.798 3.798 3.800 -0.002 RESID 68 (V): CA 61.037 61.037 64.769 -3.732 RESID 68 (V): CB 31.310 31.310 31.848 -0.537 RESID 68 (V): H 7.927 7.927 8.337 -0.410 RESID 69 (N): N 121.197 121.197 116.331 4.866 RESID 69 (N): HA 4.026 4.026 4.747 -0.721 RESID 69 (N): C 175.399 175.399 175.051 0.348 RESID 69 (N): CA 52.726 52.726 53.112 -0.386 RESID 69 (N): CB 37.783 37.783 39.563 -1.780 RESID 69 (N): H 8.353 8.353 7.857 0.496 RESID 70 (G): N 109.223 109.223 107.970 1.253 RESID 70 (G): C 177.057 177.057 173.682 3.375 RESID 70 (G): CA 44.553 44.553 45.625 -1.072 RESID 70 (G): H 8.248 8.248 8.624 -0.376 RESID 71 (A): N 123.297 123.297 123.441 -0.144 RESID 71 (A): HA 4.187 4.187 4.510 -0.323 RESID 71 (A): C 175.459 175.459 177.487 -2.028 RESID 71 (A): CA 51.767 51.767 51.724 0.043 RESID 71 (A): CB 17.543 17.543 20.229 -2.686 RESID 71 (A): H 8.065 8.065 7.869 0.196 RESID 72 (T): N 112.143 112.143 116.317 -4.174 RESID 72 (T): HA 4.228 4.228 4.360 -0.132 RESID 72 (T): C 174.999 174.999 175.018 -0.019 RESID 72 (T): CA 61.094 61.094 61.632 -0.538 RESID 72 (T): CB 68.766 68.766 69.621 -0.855 RESID 72 (T): H 8.024 8.024 8.038 -0.014 RESID 73 (G): N 110.365 110.365 108.561 1.804 RESID 73 (G): C 177.297 177.297 173.957 3.340 RESID 73 (G): CA 44.473 44.473 44.894 -0.421 RESID 73 (G): H 8.235 8.235 8.358 -0.123 RESID 74 (H): N 117.513 117.513 117.595 -0.082 RESID 74 (H): HA 3.771 3.771 4.386 -0.615 RESID 74 (H): C 177.539 177.539 174.976 2.563 RESID 74 (H): CA 58.959 58.959 56.265 2.694 RESID 74 (H): CB 27.155 27.155 28.489 -1.335 RESID 74 (H): H 7.853 7.853 8.182 -0.329 RESID 75 (S): N 116.469 116.469 114.734 1.735 RESID 75 (S): HA 4.184 4.184 4.551 -0.367 RESID 75 (S): C 174.442 174.442 175.495 -1.053 RESID 75 (S): CA 59.998 59.998 57.895 2.103 RESID 75 (S): CB 62.156 62.156 63.234 -1.078 RESID 75 (S): H 8.171 8.171 8.281 -0.110 RESID 76 (S): N 117.508 117.508 117.461 0.047 RESID 76 (S): HA 4.400 4.400 4.387 0.013 RESID 76 (S): C 176.360 176.360 174.685 1.675 RESID 76 (S): CA 60.398 60.398 58.532 1.866 RESID 76 (S): CB 61.676 61.676 63.898 -2.222 RESID 76 (S): H 8.267 8.267 8.207 0.060 RESID 77 (S): N 116.826 116.826 116.616 0.210 RESID 77 (S): HA 4.428 4.428 4.203 0.225 RESID 77 (S): C 174.420 174.420 174.619 -0.199 RESID 77 (S): CA 58.160 58.160 58.269 -0.109 RESID 77 (S): CB 62.156 62.156 63.524 -1.368 RESID 77 (S): H 8.221 8.221 8.110 0.111 RESID 78 (L): N 123.344 123.344 123.155 0.189 RESID 78 (L): HA 4.187 4.187 4.166 0.021 RESID 78 (L): C 176.960 176.960 176.053 0.907 RESID 78 (L): CA 54.484 54.484 55.001 -0.517 RESID 78 (L): CB 40.877 40.877 41.527 -0.650 RESID 78 (L): H 8.124 8.124 8.276 -0.152 RESID 79 (D): N 120.233 120.233 125.173 -4.940 RESID 79 (D): HA 4.187 4.187 4.652 -0.465 RESID 79 (D): C 175.698 175.698 175.657 0.041 RESID 79 (D): CA 53.685 53.685 54.162 -0.477 RESID 79 (D): CB 40.260 40.260 40.992 -0.732 RESID 79 (D): H 8.085 8.085 8.063 0.022 RESID 80 (A): N 124.162 124.162 126.601 -2.439 RESID 80 (A): HA 4.243 4.243 4.204 0.039 RESID 80 (A): C 174.240 174.240 178.167 -3.927 RESID 80 (A): CA 51.745 51.745 52.649 -0.904 RESID 80 (A): CB 17.783 17.783 19.299 -1.516 RESID 80 (A): H 8.021 8.021 8.468 -0.447 RESID 81 (R): N 118.969 118.969 125.064 -6.095 RESID 81 (R): HA 3.784 3.784 4.074 -0.290 RESID 81 (R): C 175.961 175.961 176.280 -0.319 RESID 81 (R): CA 60.398 60.398 57.492 2.906 RESID 81 (R): CB 31.390 31.390 30.635 0.755 RESID 81 (R): H 7.982 7.982 8.828 -0.846 RESID 82 (E): N 121.244 121.244 118.956 2.288 RESID 82 (E): HA 4.133 4.133 4.164 -0.031 RESID 82 (E): C 175.858 175.858 175.373 0.485 RESID 82 (E): CA 55.843 55.843 56.536 -0.693 RESID 82 (E): CB 28.993 28.993 28.259 0.734 RESID 82 (E): H 8.269 8.269 8.550 -0.281 RESID 83 (V): N 122.640 122.640 115.567 7.073 RESID 83 (V): HA 4.076 4.076 3.900 0.176 RESID 83 (V): C 176.340 176.340 175.742 0.598 RESID 83 (V): CA 61.197 61.197 63.565 -2.368 RESID 83 (V): CB 29.392 29.392 31.402 -2.010 RESID 83 (V): H 8.659 8.659 8.041 0.618 RESID 84 (I): N 125.570 125.570 129.208 -3.638 RESID 84 (I): HA 3.953 3.953 4.625 -0.672 RESID 84 (I): CA 57.738 57.738 57.983 -0.245 RESID 84 (I): CB 37.121 37.121 40.483 -3.362 RESID 84 (I): H 8.296 8.296 8.116 0.180 RESID 86 (M): N 121.775 121.775 115.793 5.982 RESID 86 (M): HA 4.130 4.130 4.353 -0.223 RESID 86 (M): C 174.882 174.882 177.936 -3.054 RESID 86 (M): CA 55.580 55.580 58.022 -2.442 RESID 86 (M): CB 28.890 28.890 32.598 -3.708 RESID 86 (M): H 8.269 8.269 8.055 0.214 RESID 87 (A): N 124.741 124.741 119.703 5.038 RESID 87 (A): HA 4.160 4.160 4.370 -0.210 RESID 87 (A): CA 49.850 49.850 52.860 -3.010 RESID 87 (A): CB 17.566 17.566 18.697 -1.131 RESID 87 (A): H 8.091 8.091 7.474 0.617 RESID 88 (A): N 121.374 121.374 123.084 -1.710 RESID 88 (A): HA 4.150 4.150 4.327 -0.177 RESID 88 (A): C 180.916 180.916 178.133 2.783 RESID 88 (A): CA 52.407 52.407 51.848 0.559 RESID 88 (A): CB 17.463 17.463 17.297 0.165 RESID 88 (A): H 7.953 7.953 7.800 0.153 RESID 89 (V): N 119.344 119.344 123.891 -4.547 RESID 89 (V): HA 3.999 3.999 3.765 0.234 RESID 89 (V): C 176.857 176.857 177.520 -0.663 RESID 89 (V): CA 61.836 61.836 66.344 -4.508 RESID 89 (V): CB 31.071 31.071 31.733 -0.662 RESID 89 (V): H 8.157 8.157 7.916 0.241 RESID 90 (K): N 121.264 121.264 112.626 8.638 RESID 90 (K): HA 4.147 4.147 4.377 -0.230 RESID 90 (K): C 175.099 175.099 176.160 -1.061 RESID 90 (K): CA 56.083 56.083 56.677 -0.594 RESID 90 (K): CB 28.913 28.913 31.388 -2.475 RESID 90 (K): H 8.521 8.521 8.413 0.108 RESID 91 (Q): N 115.895 115.895 118.272 -2.377 RESID 91 (Q): HA 4.214 4.214 4.447 -0.233 RESID 91 (Q): C 173.740 173.740 177.030 -3.290 RESID 91 (Q): CA 57.921 57.921 56.908 1.013 RESID 91 (Q): CB 27.235 27.235 30.529 -3.294 RESID 91 (Q): H 7.979 7.979 7.433 0.546 RESID 92 (A): N 119.501 119.501 123.588 -4.087 RESID 92 (A): HA 3.999 3.999 4.155 -0.156 RESID 92 (A): C 179.537 179.537 178.861 0.676 RESID 92 (A): CA 54.245 54.245 55.537 -1.292 RESID 92 (A): CB 16.767 16.767 18.478 -1.711 RESID 92 (A): H 7.669 7.669 8.430 -0.761 RESID 93 (L): N 120.335 120.335 116.019 4.316 RESID 93 (L): HA 4.103 4.103 4.056 0.047 RESID 93 (L): C 179.075 179.075 178.516 0.559 RESID 93 (L): CA 57.921 57.921 57.800 0.121 RESID 93 (L): CB 40.557 40.557 41.167 -0.610 RESID 93 (L): H 8.563 8.563 8.153 0.410 RESID 94 (R): N 118.445 118.445 120.678 -2.233 RESID 94 (R): HA 4.057 4.057 3.802 0.255 RESID 94 (R): C 178.396 178.396 177.773 0.623 RESID 94 (R): CA 59.736 59.736 59.133 0.604 RESID 94 (R): CB 28.091 28.091 29.588 -1.498 RESID 94 (R): H 8.052 8.052 7.825 0.227 RESID 95 (E): N 115.889 115.889 118.998 -3.109 RESID 95 (E): HA 3.968 3.968 4.072 -0.104 RESID 95 (E): C 179.794 179.794 178.316 1.478 RESID 95 (E): CA 58.217 58.217 59.133 -0.916 RESID 95 (E): CB 28.091 28.091 29.343 -1.252 RESID 95 (E): H 7.747 7.747 8.109 -0.362 RESID 96 (A): N 122.893 122.893 120.563 2.330 RESID 96 (A): HA 3.972 3.972 4.204 -0.232 RESID 96 (A): C 181.473 181.473 179.575 1.898 RESID 96 (A): CA 54.302 54.302 54.683 -0.381 RESID 96 (A): CB 17.703 17.703 18.312 -0.609 RESID 96 (A): H 8.838 8.838 7.892 0.946 RESID 97 (G): N 108.575 108.575 105.710 2.865 RESID 97 (G): C 174.999 174.999 175.516 -0.517 RESID 97 (G): CA 45.991 45.991 46.085 -0.094 RESID 97 (G): H 9.110 9.110 7.898 1.212 RESID 98 (D): N 122.205 122.205 121.925 0.280 RESID 98 (D): HA 4.265 4.265 4.188 0.077 RESID 98 (D): C 178.715 178.715 178.106 0.609 RESID 98 (D): CA 57.019 57.019 57.028 -0.009 RESID 98 (D): CB 38.479 38.479 40.917 -2.438 RESID 98 (D): H 8.110 8.110 8.105 0.005 RESID 99 (E): N 120.012 120.012 118.618 1.394 RESID 99 (E): HA 4.169 4.169 4.094 0.075 RESID 99 (E): C 177.259 177.259 176.980 0.279 RESID 99 (E): CA 55.044 55.044 58.708 -3.664 RESID 99 (E): CB 28.491 28.491 29.826 -1.335 RESID 99 (E): H 8.116 8.116 7.920 0.196 RESID 100 (F): N 120.345 120.345 115.293 5.052 RESID 100 (F): HA 4.080 4.080 4.677 -0.597 RESID 100 (F): C 178.618 178.618 176.972 1.646 RESID 100 (F): CA 56.802 56.802 59.285 -2.483 RESID 100 (F): CB 32.908 32.908 41.282 -8.374 RESID 100 (F): H 8.511 8.511 7.637 0.874 RESID 101 (E): N 117.432 117.432 121.276 -3.844 RESID 101 (E): HA 3.838 3.838 4.300 -0.462 RESID 101 (E): C 177.339 177.339 179.281 -1.942 RESID 101 (E): CA 57.601 57.601 59.274 -1.673 RESID 101 (E): CB 28.593 28.593 29.667 -1.074 RESID 101 (E): H 7.999 7.999 8.685 -0.686 RESID 102 (L): N 116.750 116.750 120.203 -3.453 RESID 102 (L): HA 4.013 4.013 4.318 -0.305 RESID 102 (L): CA 56.083 56.083 56.650 -0.567 RESID 102 (L): CB 39.781 39.781 41.261 -1.480 RESID 102 (L): H 7.370 7.370 7.930 -0.560 RESID 103 (R): N 115.832 115.832 120.346 -4.514 RESID 103 (R): HA 4.238 4.238 4.010 0.228 RESID 103 (R): C 176.937 176.937 176.717 0.220 RESID 103 (R): CA 58.217 58.217 58.912 -0.695 RESID 103 (R): CB 31.150 31.150 30.293 0.857 RESID 103 (R): H 7.456 7.456 7.621 -0.165 RESID 104 (Y): N 119.040 119.040 116.257 2.783 RESID 104 (Y): C 174.962 174.962 174.759 0.203 RESID 104 (Y): CA 55.204 55.204 57.047 -1.843 RESID 104 (Y): CB 35.466 35.466 39.864 -4.398 RESID 104 (Y): H 7.913 7.913 7.552 0.361 RESID 105 (R): N 119.463 119.463 121.267 -1.804 RESID 105 (R): HA 3.760 3.760 4.625 -0.865 RESID 105 (R): C 175.778 175.778 175.817 -0.039 RESID 105 (R): CA 57.921 57.921 55.452 2.470 RESID 105 (R): CB 27.794 27.794 28.975 -1.181 RESID 105 (R): H 7.262 7.262 7.453 -0.191 RESID 106 (R): N 118.980 118.980 123.698 -4.718 RESID 106 (R): HA 4.022 4.022 4.408 -0.386 RESID 106 (R): C 177.257 177.257 174.656 2.601 RESID 106 (R): CA 52.943 52.943 56.311 -3.368 RESID 106 (R): CB 27.554 27.554 31.061 -3.507 RESID 106 (R): H 8.446 8.446 8.421 0.025 RESID 107 (A): N 121.800 121.800 121.511 0.289 RESID 107 (A): HA 3.986 3.986 4.169 -0.183 RESID 107 (A): C 175.701 175.701 176.529 -0.828 RESID 107 (A): CA 54.644 54.644 51.203 3.441 RESID 107 (A): CB 17.063 17.063 19.277 -2.214 RESID 107 (A): H 7.809 7.809 7.646 0.163 RESID 108 (F): N 121.709 121.709 120.796 0.913 RESID 108 (F): HA 4.076 4.076 4.612 -0.536 RESID 108 (F): C 174.982 174.982 174.634 0.348 RESID 108 (F): CA 57.042 57.042 57.696 -0.654 RESID 108 (F): CB 39.838 39.838 39.539 0.299 RESID 108 (F): H 8.402 8.402 7.935 0.467 RESID 109 (S): N 114.597 114.597 115.972 -1.375 RESID 109 (S): HA 4.280 4.280 4.665 -0.385 RESID 109 (S): C 175.421 175.421 174.854 0.567 RESID 109 (S): CA 55.044 55.044 57.356 -2.312 RESID 109 (S): H 7.816 7.816 8.388 -0.572 RESID 110 (D): N 119.945 119.945 120.707 -0.762 RESID 110 (D): HA 4.469 4.469 4.752 -0.283 RESID 110 (D): C 178.196 178.196 177.796 0.400 RESID 110 (D): CA 55.980 55.980 55.533 0.447 RESID 110 (D): CB 37.840 37.840 40.554 -2.714 RESID 110 (D): H 8.390 8.390 8.784 -0.394 RESID 111 (L): N 120.751 120.751 121.623 -0.872 RESID 111 (L): HA 3.914 3.914 3.896 0.018 RESID 111 (L): C 177.157 177.157 177.939 -0.782 RESID 111 (L): CA 57.099 57.099 57.718 -0.619 RESID 111 (L): CB 40.797 40.797 41.658 -0.861 RESID 111 (L): H 7.757 7.757 8.019 -0.262 RESID 112 (T): N 109.408 109.408 112.474 -3.066 RESID 112 (T): HA 4.113 4.113 3.938 0.175 RESID 112 (T): C 177.157 177.157 176.651 0.506 RESID 112 (T): CA 64.690 64.690 66.287 -1.597 RESID 112 (T): CB 67.407 67.407 68.303 -0.896 RESID 112 (T): H 8.330 8.330 7.768 0.562 RESID 113 (S): N 115.882 115.882 115.031 0.851 RESID 113 (S): HA 4.157 4.157 4.261 -0.104 RESID 113 (S): C 175.319 175.319 175.074 0.245 RESID 113 (S): CA 59.736 59.736 60.042 -0.306 RESID 113 (S): CB 62.213 62.213 63.402 -1.189 RESID 113 (S): H 7.634 7.634 7.678 -0.044 RESID 114 (Q): N 118.527 118.527 119.779 -1.252 RESID 114 (Q): HA 3.914 3.914 3.898 0.016 RESID 114 (Q): C 175.978 175.978 177.056 -1.078 RESID 114 (Q): CA 56.459 56.459 57.185 -0.726 RESID 114 (Q): CB 28.011 28.011 29.198 -1.188 RESID 114 (Q): H 7.624 7.624 7.642 -0.018 RESID 115 (L): N 118.246 118.246 118.619 -0.373 RESID 115 (L): HA 3.919 3.919 3.957 -0.038 RESID 115 (L): C 176.198 176.198 176.770 -0.572 RESID 115 (L): CA 54.804 54.804 56.960 -2.156 RESID 115 (L): CB 42.555 42.555 42.676 -0.121 RESID 115 (L): H 7.401 7.401 7.877 -0.476 RESID 116 (H): N 119.870 119.870 113.170 6.700 RESID 116 (H): HA 4.174 4.174 4.171 0.003 RESID 116 (H): C 174.122 174.122 174.710 -0.588 RESID 116 (H): CA 56.379 56.379 55.515 0.864 RESID 116 (H): CB 28.251 28.251 27.376 0.875 RESID 116 (H): H 8.156 8.156 7.633 0.523 RESID 117 (I): N 122.249 122.249 119.252 2.997 RESID 117 (I): HA 4.013 4.013 3.917 0.096 RESID 117 (I): C 175.998 175.998 175.769 0.229 RESID 117 (I): CA 60.717 60.717 62.526 -1.808 RESID 117 (I): CB 37.224 37.224 36.005 1.219 RESID 117 (I): H 8.660 8.660 8.418 0.242 RESID 118 (T): N 115.162 115.162 120.463 -5.301 RESID 118 (T): HA 4.173 4.173 4.833 -0.660 RESID 118 (T): CA 57.921 57.921 58.635 -0.714 RESID 118 (T): CB 63.434 63.434 69.720 -6.286 RESID 118 (T): H 8.261 8.261 7.795 0.466 RESID 120 (G): N 109.554 109.554 111.666 -2.112 RESID 120 (G): C 179.814 179.814 174.842 4.972 RESID 120 (G): CA 44.393 44.393 45.460 -1.067 RESID 120 (G): H 8.425 8.425 7.718 0.707 RESID 121 (T): N 113.221 113.221 116.343 -3.122 RESID 121 (T): HA 4.173 4.173 4.024 0.149 RESID 121 (T): C 178.096 178.096 175.914 2.182 RESID 121 (T): CA 58.777 58.777 63.717 -4.940 RESID 121 (T): CB 63.994 63.994 68.819 -4.825 RESID 121 (T): H 7.823 7.823 8.253 -0.430 RESID 122 (A): N 121.987 121.987 122.129 -0.142 RESID 122 (A): HA 4.026 4.026 3.208 0.818 RESID 122 (A): C 177.397 177.397 177.748 -0.351 RESID 122 (A): CA 52.624 52.624 53.889 -1.265 RESID 122 (A): CB 18.525 18.525 17.270 1.255 RESID 122 (A): H 7.953 7.953 8.103 -0.150 RESID 123 (Y): N 120.998 120.998 119.518 1.480 RESID 123 (Y): HA 4.670 4.670 4.188 0.482 RESID 123 (Y): C 176.060 176.060 177.905 -1.845 RESID 123 (Y): CA 60.055 60.055 60.871 -0.816 RESID 123 (Y): CB 36.482 36.482 37.723 -1.241 RESID 123 (Y): H 8.743 8.743 8.364 0.379 RESID 124 (Q): N 115.100 115.100 118.685 -3.585 RESID 124 (Q): HA 3.838 3.838 3.991 -0.153 RESID 124 (Q): C 178.098 178.098 178.720 -0.622 RESID 124 (Q): CA 58.640 58.640 59.334 -0.694 RESID 124 (Q): CB 26.516 26.516 27.934 -1.418 RESID 124 (Q): H 8.449 8.449 8.567 -0.118 RESID 125 (S): N 114.084 114.084 115.059 -0.975 RESID 125 (S): HA 4.106 4.106 4.079 0.027 RESID 125 (S): C 179.557 179.557 176.253 3.304 RESID 125 (S): CA 61.357 61.357 61.635 -0.278 RESID 125 (S): CB 61.357 61.357 62.880 -1.523 RESID 125 (S): H 7.258 7.258 7.490 -0.232 RESID 126 (F): N 113.299 113.299 119.750 -6.451 RESID 126 (F): HA 4.455 4.455 3.580 0.875 RESID 126 (F): C 174.879 174.879 177.526 -2.647 RESID 126 (F): CA 61.117 61.117 58.723 2.394 RESID 126 (F): CB 37.703 37.703 36.727 0.976 RESID 126 (F): H 6.608 6.608 7.558 -0.950 RESID 127 (E): N 119.452 119.452 118.752 0.700 RESID 127 (E): HA 3.704 3.704 4.023 -0.319 RESID 127 (E): C 176.857 176.857 178.772 -1.915 RESID 127 (E): CA 58.058 58.058 59.436 -1.378 RESID 127 (E): CB 28.890 28.890 29.118 -0.228 RESID 127 (E): H 8.552 8.552 8.459 0.093 RESID 128 (Q): N 114.660 114.660 119.040 -4.380 RESID 128 (Q): HA 3.760 3.760 4.091 -0.331 RESID 128 (Q): C 178.356 178.356 178.426 -0.070 RESID 128 (Q): CA 58.080 58.080 58.926 -0.846 RESID 128 (Q): CB 26.995 26.995 28.549 -1.554 RESID 128 (Q): H 7.508 7.508 7.325 0.183 RESID 129 (V): N 118.145 118.145 120.075 -1.930 RESID 129 (V): HA 3.593 3.593 3.746 -0.153 RESID 129 (V): C 177.756 177.756 178.470 -0.714 RESID 129 (V): CA 65.090 65.090 66.454 -1.364 RESID 129 (V): CB 30.249 30.249 31.224 -0.974 RESID 129 (V): H 7.031 7.031 7.749 -0.718 RESID 130 (V): N 119.575 119.575 119.573 0.002 RESID 130 (V): HA 3.742 3.742 3.877 -0.135 RESID 130 (V): C 177.559 177.559 178.060 -0.501 RESID 130 (V): CA 59.096 59.096 66.567 -7.471 RESID 130 (V): CB 29.472 29.472 31.020 -1.548 RESID 130 (V): H 7.848 7.848 8.267 -0.419 RESID 131 (N): N 117.238 117.238 118.349 -1.111 RESID 131 (N): HA 4.187 4.187 4.555 -0.368 RESID 131 (N): C 178.775 178.775 177.217 1.558 RESID 131 (N): CA 54.644 54.644 56.214 -1.570 RESID 131 (N): CB 36.265 36.265 38.632 -2.367 RESID 131 (N): H 8.375 8.375 8.525 -0.150 RESID 132 (E): N 118.509 118.509 119.346 -0.837 RESID 132 (E): HA 3.806 3.806 4.173 -0.367 RESID 132 (E): C 179.097 179.097 179.324 -0.227 RESID 132 (E): CA 57.978 57.978 58.968 -0.990 RESID 132 (E): CB 27.372 27.372 29.949 -2.577 RESID 132 (E): H 7.244 7.244 7.669 -0.425 RESID 133 (L): N 120.883 120.883 119.993 0.890 RESID 133 (L): HA 3.878 3.878 4.195 -0.317 RESID 133 (L): C 178.016 178.016 178.640 -0.624 RESID 133 (L): CA 56.802 56.802 57.394 -0.592 RESID 133 (L): CB 39.781 39.781 42.303 -2.522 RESID 133 (L): H 7.456 7.456 7.855 -0.399 RESID 134 (F): N 113.000 113.000 118.870 -5.870 RESID 134 (F): HA 4.292 4.292 4.579 -0.287 RESID 134 (F): C 176.258 176.258 176.710 -0.452 RESID 134 (F): CA 56.539 56.539 58.027 -1.488 RESID 134 (F): CB 37.863 37.863 39.230 -1.367 RESID 134 (F): H 6.935 6.935 8.776 -1.841 RESID 135 (R): N 123.730 123.730 119.168 4.562 RESID 135 (R): HA 3.751 3.751 3.938 -0.187 RESID 135 (R): C 176.957 176.957 176.853 0.104 RESID 135 (R): CA 58.937 58.937 58.551 0.386 RESID 135 (R): CB 28.011 28.011 30.331 -2.320 RESID 135 (R): H 7.141 7.141 7.579 -0.438 RESID 136 (D): N 116.640 116.640 112.565 4.075 RESID 136 (D): HA 4.651 4.651 4.650 0.001 RESID 136 (D): C 175.339 175.339 176.715 -1.376 RESID 136 (D): CA 53.343 53.343 53.419 -0.076 RESID 136 (D): CB 39.598 39.598 42.340 -2.741 RESID 136 (D): H 8.632 8.632 7.633 0.999 RESID 137 (G): N 108.518 108.518 109.228 -0.710 RESID 137 (G): C 172.324 172.324 172.733 -0.409 RESID 137 (G): CA 42.795 42.795 44.773 -1.978 RESID 137 (G): H 7.475 7.475 7.561 -0.086 RESID 138 (V): N 120.611 120.611 123.816 -3.205 RESID 138 (V): HA 4.243 4.243 4.233 0.010 RESID 138 (V): C 174.160 174.160 173.439 0.721 RESID 138 (V): CA 61.893 61.893 61.733 0.161 RESID 138 (V): CB 30.808 30.808 31.494 -0.686 RESID 138 (V): H 8.180 8.180 8.506 -0.326 RESID 139 (N): N 115.573 115.573 123.600 -8.027 RESID 139 (N): HA 3.878 3.878 4.866 -0.988 RESID 139 (N): C 174.959 174.959 176.027 -1.068 RESID 139 (N): CA 51.025 51.025 53.995 -2.970 RESID 139 (N): CB 38.639 38.639 40.303 -1.664 RESID 139 (N): H 6.261 6.261 8.679 -2.418 RESID 140 (W): N 118.270 118.270 120.004 -1.734 RESID 140 (W): HA 4.521 4.521 4.512 0.009 RESID 140 (W): C 177.976 177.976 178.255 -0.279 RESID 140 (W): CA 60.135 60.135 59.564 0.571 RESID 140 (W): CB 29.609 29.609 28.627 0.982 RESID 140 (W): H 8.410 8.410 8.937 -0.527 RESID 141 (G): N 106.190 106.190 105.786 0.404 RESID 141 (G): C 177.297 177.297 176.295 1.002 RESID 141 (G): CA 46.471 46.471 46.025 0.446 RESID 141 (G): H 8.505 8.505 8.417 0.088 RESID 142 (R): N 121.325 121.325 122.197 -0.872 RESID 142 (R): HA 4.076 4.076 4.225 -0.149 RESID 142 (R): C 177.457 177.457 178.227 -0.770 RESID 142 (R): CA 57.498 57.498 57.860 -0.362 RESID 142 (R): CB 29.609 29.609 30.167 -0.558 RESID 142 (R): H 8.105 8.105 7.663 0.442 RESID 143 (I): N 120.921 120.921 120.478 0.443 RESID 143 (I): HA 3.834 3.834 4.220 -0.386 RESID 143 (I): C 177.399 177.399 177.971 -0.572 RESID 143 (I): CA 65.889 65.889 64.810 1.079 RESID 143 (I): CB 35.603 35.603 38.651 -3.048 RESID 143 (I): H 7.702 7.702 8.536 -0.834 RESID 144 (V): N 120.613 120.613 117.681 2.932 RESID 144 (V): HA 3.941 3.941 3.794 0.147 RESID 144 (V): C 177.557 177.557 177.588 -0.031 RESID 144 (V): CA 67.088 67.088 65.739 1.349 RESID 144 (V): CB 30.089 30.089 30.640 -0.551 RESID 144 (V): H 8.220 8.220 7.670 0.550 RESID 145 (A): N 121.207 121.207 123.282 -2.075 RESID 145 (A): HA 3.834 3.834 4.087 -0.253 RESID 145 (A): C 177.999 177.999 178.595 -0.596 RESID 145 (A): CA 54.062 54.062 54.421 -0.359 RESID 145 (A): CB 16.983 16.983 17.808 -0.825 RESID 145 (A): H 7.543 7.543 7.646 -0.103 RESID 146 (F): N 119.256 119.256 117.697 1.559 RESID 146 (F): HA 4.643 4.643 4.291 0.352 RESID 146 (F): C 177.299 177.299 177.228 0.071 RESID 146 (F): CA 59.918 59.918 60.368 -0.450 RESID 146 (F): CB 37.863 37.863 38.452 -0.589 RESID 146 (F): H 7.996 7.996 7.581 0.415 RESID 147 (F): N 119.810 119.810 119.314 0.496 RESID 147 (F): HA 3.816 3.816 3.343 0.473 RESID 147 (F): C 177.399 177.399 176.755 0.644 RESID 147 (F): CA 59.119 59.119 60.729 -1.610 RESID 147 (F): CB 39.438 39.438 37.907 1.531 RESID 147 (F): H 7.832 7.832 8.380 -0.548 RESID 148 (S): N 114.707 114.707 116.302 -1.595 RESID 148 (S): HA 4.057 4.057 3.360 0.698 RESID 148 (S): C 177.357 177.357 176.146 1.211 RESID 148 (S): CA 63.115 63.115 61.773 1.342 RESID 148 (S): CB 61.893 61.893 62.882 -0.989 RESID 148 (S): H 8.416 8.416 7.325 1.091 RESID 149 (F): N 124.318 124.318 119.533 4.785 RESID 149 (F): HA 3.872 3.872 4.423 -0.551 RESID 149 (F): C 176.338 176.338 178.421 -2.083 RESID 149 (F): CA 59.336 59.336 59.050 0.286 RESID 149 (F): CB 37.281 37.281 38.120 -0.839 RESID 149 (F): H 9.065 9.065 7.514 1.551 RESID 150 (G): N 105.894 105.894 107.220 -1.326 RESID 150 (G): C 176.398 176.398 175.842 0.556 RESID 150 (G): CA 47.030 47.030 47.181 -0.151 RESID 150 (G): H 7.932 7.932 8.798 -0.866 RESID 151 (G): N 107.425 107.425 107.459 -0.034 RESID 151 (G): C 174.300 174.300 175.443 -1.143 RESID 151 (G): CA 46.950 46.950 44.995 1.955 RESID 151 (G): H 8.799 8.799 7.914 0.885 RESID 152 (A): N 124.398 124.398 125.591 -1.193 RESID 152 (A): HA 3.945 3.945 4.366 -0.421 RESID 152 (A): C 177.636 177.636 179.234 -1.598 RESID 152 (A): CA 54.142 54.142 54.269 -0.127 RESID 152 (A): CB 17.063 17.063 19.135 -2.072 RESID 152 (A): H 8.219 8.219 8.191 0.028 RESID 153 (L): N 118.881 118.881 120.100 -1.219 RESID 153 (L): HA 4.049 4.049 4.190 -0.141 RESID 153 (L): C 179.937 179.937 178.233 1.704 RESID 153 (L): CA 55.204 55.204 57.605 -2.401 RESID 153 (L): CB 40.660 40.660 41.424 -0.764 RESID 153 (L): H 8.148 8.148 8.370 -0.222 RESID 154 (C): N 118.887 118.887 115.455 3.432 RESID 154 (C): HA 4.106 4.106 4.494 -0.388 RESID 154 (C): CA 63.674 63.674 60.123 3.551 RESID 154 (C): CB 25.237 25.237 27.497 -2.260 RESID 154 (C): H 8.063 8.063 7.827 0.236 RESID 155 (V): N 118.739 118.739 121.362 -2.623 RESID 155 (V): HA 3.797 3.797 3.935 -0.138 RESID 155 (V): C 177.137 177.137 178.335 -1.198 RESID 155 (V): CA 66.129 66.129 66.685 -0.556 RESID 155 (V): CB 30.728 30.728 31.231 -0.503 RESID 155 (V): H 8.020 8.020 7.706 0.314 RESID 156 (E): N 118.953 118.953 118.783 0.170 RESID 156 (E): HA 3.853 3.853 4.183 -0.330 RESID 156 (E): C 178.036 178.036 179.052 -1.016 RESID 156 (E): CA 58.138 58.138 59.655 -1.517 RESID 156 (E): CB 27.452 27.452 29.510 -2.058 RESID 156 (E): H 8.053 8.053 7.720 0.333 RESID 157 (S): N 113.391 113.391 115.889 -2.498 RESID 157 (S): C 175.299 175.299 176.830 -1.531 RESID 157 (S): CA 62.373 62.373 61.174 1.199 RESID 157 (S): CB 60.854 60.854 62.828 -1.974 RESID 157 (S): H 7.629 7.629 7.507 0.122 RESID 158 (V): N 120.560 120.560 123.149 -2.589 RESID 158 (V): HA 3.704 3.704 3.624 0.080 RESID 158 (V): C 179.255 179.255 178.183 1.072 RESID 158 (V): CA 65.729 65.729 66.826 -1.097 RESID 158 (V): CB 29.609 29.609 31.589 -1.980 RESID 158 (V): H 7.347 7.347 8.545 -1.198 RESID 159 (D): N 122.842 122.842 117.824 5.018 RESID 159 (D): HA 4.130 4.130 4.230 -0.100 RESID 159 (D): C 177.696 177.696 177.448 0.248 RESID 159 (D): CA 56.619 56.619 56.351 0.268 RESID 159 (D): CB 39.918 39.918 40.814 -0.896 RESID 159 (D): H 8.291 8.291 7.708 0.583 RESID 160 (K): N 115.755 115.755 117.480 -1.725 RESID 160 (K): HA 4.184 4.184 4.175 0.009 RESID 160 (K): C 174.839 174.839 177.386 -2.547 RESID 160 (K): CA 55.101 55.101 58.033 -2.932 RESID 160 (K): CB 30.488 30.488 33.336 -2.848 RESID 160 (K): H 7.548 7.548 7.444 0.104 RESID 161 (E): N 113.992 113.992 113.747 0.245 RESID 161 (E): HA 3.751 3.751 4.258 -0.507 RESID 161 (E): C 175.781 175.781 175.916 -0.135 RESID 161 (E): CA 56.779 56.779 56.894 -0.115 RESID 161 (E): CB 25.054 25.054 32.168 -7.114 RESID 161 (E): H 7.846 7.846 8.007 -0.161 RESID 162 (M): N 118.893 118.893 117.301 1.592 RESID 162 (M): HA 3.941 3.941 3.864 0.077 RESID 162 (M): C 176.597 176.597 175.192 1.405 RESID 162 (M): CA 52.646 52.646 59.822 -7.176 RESID 162 (M): CB 30.488 30.488 31.081 -0.593 RESID 162 (M): H 8.412 8.412 8.838 -0.426 RESID 163 (Q): N 119.335 119.335 118.714 0.621 RESID 163 (Q): HA 3.797 3.797 4.115 -0.318 RESID 163 (Q): C 177.397 177.397 176.861 0.536 RESID 163 (Q): CA 59.176 59.176 58.167 1.008 RESID 163 (Q): CB 26.093 26.093 28.323 -2.231 RESID 163 (Q): H 8.614 8.614 8.125 0.489 RESID 164 (V): N 116.963 116.963 117.772 -0.809 RESID 164 (V): HA 3.806 3.806 3.989 -0.183 RESID 164 (V): C 175.459 175.459 175.499 -0.040 RESID 164 (V): CA 62.852 62.852 63.310 -0.458 RESID 164 (V): CB 30.089 30.089 31.691 -1.602 RESID 164 (V): H 7.918 7.918 8.041 -0.123 RESID 165 (L): N 117.136 117.136 117.531 -0.395 RESID 165 (L): HA 3.825 3.825 4.529 -0.704 RESID 165 (L): C 174.579 174.579 177.282 -2.703 RESID 165 (L): CA 55.683 55.683 57.417 -1.734 RESID 165 (L): CB 39.678 39.678 43.937 -4.259 RESID 165 (L): H 7.734 7.734 7.854 -0.120 RESID 166 (V): N 119.429 119.429 121.222 -1.793 RESID 166 (V): HA 3.724 3.724 3.580 0.144 RESID 166 (V): C 176.817 176.817 178.026 -1.209 RESID 166 (V): CA 66.848 66.848 67.131 -0.283 RESID 166 (V): CB 29.370 29.370 30.694 -1.324 RESID 166 (V): H 7.330 7.330 8.688 -1.358 RESID 167 (S): N 110.701 110.701 114.718 -4.017 RESID 167 (S): C 176.737 176.737 176.750 -0.013 RESID 167 (S): CA 60.215 60.215 61.194 -0.979 RESID 167 (S): CB 61.654 61.654 62.944 -1.290 RESID 167 (S): H 8.124 8.124 7.859 0.265 RESID 168 (R): N 122.947 122.947 122.567 0.380 RESID 168 (R): HA 3.686 3.686 4.267 -0.581 RESID 168 (R): C 175.439 175.439 178.565 -3.126 RESID 168 (R): CA 57.898 57.898 59.449 -1.551 RESID 168 (R): CB 28.011 28.011 30.579 -2.568 RESID 168 (R): H 6.597 6.597 7.890 -1.293 RESID 169 (I): N 118.197 118.197 118.064 0.133 RESID 169 (I): HA 4.057 4.057 3.945 0.112 RESID 169 (I): C 177.779 177.779 177.403 0.376 RESID 169 (I): CA 64.131 64.131 64.968 -0.837 RESID 169 (I): CB 36.961 36.961 37.814 -0.853 RESID 169 (I): H 7.931 7.931 8.666 -0.735 RESID 170 (A): N 119.181 119.181 121.085 -1.904 RESID 170 (A): HA 4.076 4.076 3.983 0.093 RESID 170 (A): C 179.195 179.195 178.696 0.499 RESID 170 (A): CA 53.902 53.902 53.934 -0.032 RESID 170 (A): CB 16.824 16.824 18.405 -1.581 RESID 170 (A): H 7.644 7.644 7.946 -0.302 RESID 171 (A): N 120.392 120.392 123.183 -2.791 RESID 171 (A): HA 3.968 3.968 3.987 -0.019 RESID 171 (A): C 180.833 180.833 179.186 1.647 RESID 171 (A): CA 54.142 54.142 55.378 -1.236 RESID 171 (A): CB 16.504 16.504 18.471 -1.967 RESID 171 (A): H 7.251 7.251 7.564 -0.313 RESID 172 (W): N 121.353 121.353 117.062 4.291 RESID 172 (W): HA 4.466 4.466 4.282 0.183 RESID 172 (W): C 178.136 178.136 177.294 0.842 RESID 172 (W): CA 57.019 57.019 58.793 -1.774 RESID 172 (W): CB 27.292 27.292 28.079 -0.787 RESID 172 (W): H 8.942 8.942 7.986 0.956 RESID 173 (M): N 117.231 117.231 120.321 -3.090 RESID 173 (M): HA 4.130 4.130 2.665 1.465 RESID 173 (M): C 176.158 176.158 178.147 -1.989 RESID 173 (M): CA 60.238 60.238 58.570 1.668 RESID 173 (M): CB 28.833 28.833 31.777 -2.944 RESID 173 (M): H 8.850 8.850 6.711 2.139 RESID 174 (A): N 120.883 120.883 120.036 0.847 RESID 174 (A): HA 4.057 4.057 3.974 0.083 RESID 174 (A): C 178.875 178.875 179.393 -0.518 RESID 174 (A): CA 54.861 54.861 55.039 -0.178 RESID 174 (A): CB 16.687 16.687 18.194 -1.507 RESID 174 (A): H 8.179 8.179 7.720 0.459 RESID 175 (T): N 116.606 116.606 117.187 -0.581 RESID 175 (T): HA 4.057 4.057 3.943 0.114 RESID 175 (T): C 174.782 174.782 176.702 -1.920 RESID 175 (T): CA 66.209 66.209 67.813 -1.604 RESID 175 (T): CB 68.046 68.046 69.102 -1.056 RESID 175 (T): H 8.533 8.533 7.697 0.836 RESID 176 (Y): N 123.299 123.299 120.731 2.568 RESID 176 (Y): HA 4.130 4.130 4.344 -0.214 RESID 176 (Y): C 179.255 179.255 177.910 1.345 RESID 176 (Y): CA 62.373 62.373 61.325 1.048 RESID 176 (Y): CB 37.863 37.863 38.173 -0.310 RESID 176 (Y): H 8.839 8.839 8.726 0.113 RESID 177 (L): N 119.582 119.582 120.506 -0.924 RESID 177 (L): HA 3.723 3.723 3.809 -0.086 RESID 177 (L): C 177.979 177.979 178.089 -0.110 RESID 177 (L): CA 58.457 58.457 58.428 0.029 RESID 177 (L): CB 41.276 41.276 42.225 -0.949 RESID 177 (L): H 8.762 8.762 7.929 0.833 RESID 178 (N): N 117.329 117.329 114.296 3.033 RESID 178 (N): HA 4.224 4.224 4.529 -0.305 RESID 178 (N): C 176.021 176.021 176.971 -0.950 RESID 178 (N): CA 55.843 55.843 55.259 0.584 RESID 178 (N): CB 38.103 38.103 38.791 -0.688 RESID 178 (N): H 8.343 8.343 8.045 0.298 RESID 179 (D): N 115.272 115.272 119.559 -4.287 RESID 179 (D): HA 4.689 4.689 4.412 0.277 RESID 179 (D): C 177.557 177.557 177.492 0.065 RESID 179 (D): CA 55.900 55.900 56.938 -1.038 RESID 179 (D): CB 39.279 39.279 40.984 -1.705 RESID 179 (D): H 8.440 8.440 8.046 0.394 RESID 180 (H): N 111.652 111.652 113.510 -1.858 RESID 180 (H): HA 4.319 4.319 4.740 -0.421 RESID 180 (H): C 175.479 175.479 175.949 -0.470 RESID 180 (H): CA 55.421 55.421 56.917 -1.496 RESID 180 (H): CB 29.609 29.609 33.074 -3.465 RESID 180 (H): H 8.095 8.095 7.595 0.500 RESID 181 (L): N 116.951 116.951 121.727 -4.776 RESID 181 (L): HA 4.346 4.346 4.296 0.050 RESID 181 (L): C 176.160 176.160 177.670 -1.510 RESID 181 (L): CA 55.021 55.021 57.139 -2.118 RESID 181 (L): CB 41.756 41.756 42.168 -0.412 RESID 181 (L): H 7.203 7.203 7.669 -0.466 RESID 182 (E): N 121.444 121.444 121.166 0.278 RESID 182 (E): HA 4.020 4.020 4.164 -0.144 RESID 182 (E): CA 61.014 61.014 61.578 -0.563 RESID 182 (E): CB 25.956 25.956 27.943 -1.987 RESID 182 (E): H 8.584 8.584 8.103 0.481 RESID 184 (W): N 117.788 117.788 120.587 -2.799 RESID 184 (W): C 179.217 179.217 178.059 1.158 RESID 184 (W): CA 65.672 65.672 61.010 4.662 RESID 184 (W): CB 29.073 29.073 29.308 -0.235 RESID 184 (W): H 7.065 7.065 7.496 -0.431 RESID 185 (I): N 121.986 121.986 117.792 4.194 RESID 185 (I): HA 3.909 3.909 3.644 0.265 RESID 185 (I): C 178.655 178.655 178.170 0.485 RESID 185 (I): CA 65.272 65.272 64.779 0.493 RESID 185 (I): CB 35.945 35.945 37.761 -1.816 RESID 185 (I): H 8.397 8.397 8.498 -0.101 RESID 186 (Q): N 116.438 116.438 118.919 -2.481 RESID 186 (Q): HA 3.834 3.834 3.708 0.126 RESID 186 (Q): C 179.035 179.035 178.254 0.781 RESID 186 (Q): CA 57.818 57.818 59.111 -1.293 RESID 186 (Q): CB 26.813 26.813 28.596 -1.783 RESID 186 (Q): H 8.363 8.363 7.697 0.666 RESID 187 (E): N 118.723 118.723 117.366 1.357 RESID 187 (E): HA 3.914 3.914 4.207 -0.293 RESID 187 (E): C 176.458 176.458 177.870 -1.412 RESID 187 (E): CA 57.019 57.019 57.819 -0.800 RESID 187 (E): CB 28.411 28.411 29.552 -1.141 RESID 187 (E): H 7.507 7.507 7.868 -0.361 RESID 188 (N): N 116.679 116.679 118.451 -1.772 RESID 188 (N): HA 4.292 4.292 4.742 -0.450 RESID 188 (N): C 173.620 173.620 174.692 -1.072 RESID 188 (N): CA 52.863 52.863 52.831 0.031 RESID 188 (N): CB 36.721 36.721 37.777 -1.056 RESID 188 (N): H 7.090 7.090 7.831 -0.741 RESID 189 (G): N 104.897 104.897 105.374 -0.477 RESID 189 (G): C 175.658 175.658 173.190 2.468 RESID 189 (G): CA 44.792 44.792 44.906 -0.113 RESID 189 (G): H 7.339 7.339 7.875 -0.536 RESID 190 (G): N 108.267 108.267 108.128 0.139 RESID 190 (G): C 173.021 173.021 174.899 -1.878 RESID 190 (G): CA 43.354 43.354 43.932 -0.578 RESID 190 (G): H 8.454 8.454 6.950 1.504 RESID 191 (W): N 118.009 118.009 124.799 -6.790 RESID 191 (W): HA 4.319 4.319 4.179 0.140 RESID 191 (W): C 178.136 178.136 177.354 0.782 RESID 191 (W): CA 59.416 59.416 59.648 -0.232 RESID 191 (W): CB 28.650 28.650 29.635 -0.985 RESID 191 (W): H 8.684 8.684 8.643 0.041 RESID 192 (D): N 117.348 117.348 118.550 -1.202 RESID 192 (D): HA 4.243 4.243 4.588 -0.345 RESID 192 (D): C 179.058 179.058 178.122 0.936 RESID 192 (D): CA 56.859 56.859 57.675 -0.816 RESID 192 (D): CB 39.279 39.279 40.983 -1.704 RESID 192 (D): H 8.843 8.843 8.351 0.492 RESID 193 (T): N 116.159 116.159 114.611 1.548 RESID 193 (T): HA 4.373 4.373 4.313 0.060 RESID 193 (T): C 174.979 174.979 175.992 -1.013 RESID 193 (T): CA 65.649 65.649 65.471 0.178 RESID 193 (T): CB 67.327 67.327 69.024 -1.697 RESID 193 (T): H 7.442 7.442 7.900 -0.458 RESID 194 (F): N 121.832 121.832 121.047 0.785 RESID 194 (F): HA 4.280 4.280 4.318 -0.038 RESID 194 (F): C 176.418 176.418 177.130 -0.712 RESID 194 (F): CA 61.014 61.014 60.964 0.050 RESID 194 (F): CB 36.881 36.881 39.057 -2.176 RESID 194 (F): H 6.528 6.528 8.422 -1.894 RESID 195 (V): N 117.028 117.028 118.131 -1.103 RESID 195 (V): HA 3.724 3.724 3.832 -0.108 RESID 195 (V): C 178.078 178.078 178.110 -0.032 RESID 195 (V): CA 65.752 65.752 65.508 0.244 RESID 195 (V): CB 30.488 30.488 31.765 -1.277 RESID 195 (V): H 7.765 7.765 8.020 -0.255 RESID 196 (E): N 120.188 120.188 119.474 0.714 RESID 196 (E): HA 3.968 3.968 4.166 -0.198 RESID 196 (E): C 177.976 177.976 176.948 1.028 RESID 196 (E): CA 58.320 58.320 58.392 -0.071 RESID 196 (E): CB 28.673 28.673 30.351 -1.678 RESID 196 (E): H 7.489 7.489 8.324 -0.835 RESID 197 (L): N 117.167 117.167 115.829 1.338 RESID 197 (L): HA 3.833 3.833 3.998 -0.165 RESID 197 (L): C 178.376 178.376 176.272 2.104 RESID 197 (L): CA 55.900 55.900 55.708 0.192 RESID 197 (L): CB 42.395 42.395 40.608 1.788 RESID 197 (L): H 7.585 7.585 7.456 0.129 RESID 198 (Y): N 115.527 115.527 118.188 -2.661 RESID 198 (Y): HA 4.184 4.184 4.246 -0.062 RESID 198 (Y): C 176.577 176.577 176.629 -0.052 RESID 198 (Y): CA 58.377 58.377 60.150 -1.773 RESID 198 (Y): CB 37.521 37.521 38.494 -0.973 RESID 198 (Y): H 8.076 8.076 8.393 -0.317 RESID 199 (G): N 108.390 108.390 103.834 4.556 RESID 199 (G): C 173.640 173.640 173.832 -0.192 RESID 199 (G): CA 44.553 44.553 44.947 -0.394 RESID 199 (G): H 8.051 8.051 7.706 0.345 RESID 200 (N): N 118.395 118.395 117.620 0.775 RESID 200 (N): HA 4.484 4.484 4.899 -0.415 RESID 200 (N): C 175.081 175.081 175.048 0.033 RESID 200 (N): CA 52.784 52.784 52.529 0.255 RESID 200 (N): CB 37.441 37.441 39.208 -1.767 RESID 200 (N): H 8.334 8.334 7.766 0.568 RESID 201 (N): N 118.832 118.832 119.882 -1.050 RESID 201 (N): HA 4.540 4.540 4.467 0.073 RESID 201 (N): C 175.239 175.239 175.733 -0.494 RESID 201 (N): CA 55.660 55.660 55.926 -0.266 RESID 201 (N): CB 37.441 37.441 38.740 -1.299 RESID 201 (N): H 8.368 8.368 8.050 0.318 RESID 202 (A): N 123.342 123.342 121.045 2.297 RESID 202 (A): HA 4.243 4.243 4.274 -0.031 RESID 202 (A): C 178.056 178.056 176.726 1.330 RESID 202 (A): CA 52.384 52.384 53.466 -1.082 RESID 202 (A): CB 17.543 17.543 19.153 -1.610 RESID 202 (A): H 8.096 8.096 8.580 -0.484 RESID 203 (A): N 121.662 121.662 119.003 2.659 RESID 203 (A): HA 4.076 4.076 4.273 -0.197 RESID 203 (A): C 178.056 178.056 175.971 2.085 RESID 203 (A): CA 52.224 52.224 52.518 -0.294 RESID 203 (A): CB 17.303 17.303 19.053 -1.750 RESID 203 (A): H 8.056 8.056 8.005 0.051 RESID 204 (A): N 122.194 122.194 122.799 -0.605 RESID 204 (A): HA 3.968 3.968 4.524 -0.556 RESID 204 (A): C 178.516 178.516 178.087 0.429 RESID 204 (A): CA 52.384 52.384 52.114 0.270 RESID 204 (A): CB 17.303 17.303 19.114 -1.811 RESID 204 (A): H 7.958 7.958 7.997 -0.039 RESID 205 (E): N 118.602 118.602 122.015 -3.413 RESID 205 (E): HA 3.995 3.995 3.986 0.009 RESID 205 (E): C 177.137 177.137 177.586 -0.449 RESID 205 (E): CA 56.699 56.699 59.191 -2.492 RESID 205 (E): CB 28.411 28.411 29.582 -1.171 RESID 205 (E): H 8.206 8.206 8.829 -0.623 RESID 206 (S): N 115.357 115.357 113.549 1.808 RESID 206 (S): HA 4.184 4.184 4.573 -0.389 RESID 206 (S): C 174.719 174.719 173.273 1.446 RESID 206 (S): CA 58.377 58.377 57.377 1.000 RESID 206 (S): CB 62.373 62.373 63.307 -0.934 RESID 206 (S): H 8.052 8.052 7.650 0.402 RESID 207 (R): N 121.838 121.838 119.173 2.665 RESID 207 (R): HA 4.157 4.157 4.030 0.127 RESID 207 (R): C 175.978 175.978 174.824 1.154 RESID 207 (R): CA 55.740 55.740 57.255 -1.515 RESID 207 (R): CB 28.571 28.571 27.737 0.834 RESID 207 (R): H 8.007 8.007 7.914 0.093 RESID 208 (K): N 121.204 121.204 116.686 4.518 RESID 208 (K): HA 4.211 4.211 4.370 -0.159 RESID 208 (K): C 177.157 177.157 175.078 2.079 RESID 208 (K): CA 56.220 56.220 55.304 0.916 RESID 208 (K): CB 31.128 31.128 33.698 -2.570 RESID 208 (K): H 8.178 8.178 8.256 -0.078 RESID 209 (G): N 109.526 109.526 109.476 0.050 RESID 209 (G): C 173.900 173.900 174.705 -0.805 RESID 209 (G): CA 44.553 44.553 45.647 -1.094 RESID 209 (G): H 8.347 8.347 7.929 0.418 RESID 210 (Q): N 119.207 119.207 120.113 -0.906 RESID 210 (Q): HA 4.157 4.157 3.986 0.171 RESID 210 (Q): C 176.877 176.877 176.388 0.489 RESID 210 (Q): CA 55.101 55.101 56.246 -1.145 RESID 210 (Q): CB 28.011 28.011 28.591 -0.580 RESID 210 (Q): H 8.060 8.060 7.448 0.612 RESID 211 (E): N 121.114 121.114 116.779 4.335 RESID 211 (E): HA 4.187 4.187 4.325 -0.138 RESID 211 (E): C 175.741 175.741 175.002 0.739 RESID 211 (E): CA 56.300 56.300 57.243 -0.943 RESID 211 (E): CB 28.913 28.913 28.715 0.198 RESID 211 (E): H 8.519 8.519 8.514 0.005 N HA C CA CB H RESID 4 (M): -2.912 -0.480 1.028 -1.238 -3.979 -0.632 RESID 5 (S): 2.480 -0.321 1.295 -0.557 -1.038 0.510 RESID 6 (Q): 3.446 0.341 0.632 -0.362 1.437 0.119 RESID 7 (S): 2.337 0.530 -0.460 -3.856 -0.309 -0.145 RESID 8 (N): 0.346 -0.236 0.062 -1.502 -1.742 -0.537 RESID 9 (R): -0.239 -0.152 -1.605 -0.403 1.475 -0.600 RESID 10 (E): -2.099 -0.302 0.292 -0.123 -0.345 0.051 RESID 11 (L): -1.530 0.002 -0.490 -1.296 -2.075 -0.430 RESID 12 (V): -1.255 -0.276 -0.502 0.988 -0.875 -0.065 RESID 13 (V): 1.538 0.055 1.298 0.282 -2.325 0.985 RESID 14 (D): -1.950 -0.581 -1.125 1.110 0.974 -0.004 RESID 15 (F): -0.617 -0.121 0.573 1.210 -0.222 -0.277 RESID 16 (L): -5.043 0.650 -2.621 -0.599 -1.165 1.544 RESID 17 (S): -0.718 -0.152 0.272 -0.207 -2.381 0.647 RESID 18 (Y): 2.199 0.038 1.138 -2.472 -2.382 -0.640 RESID 19 (K): -0.008 -0.328 0.680 -3.532 -3.809 0.429 RESID 20 (L): -1.586 -0.278 0.563 0.301 -2.443 -0.005 RESID 21 (S): 3.519 0.839 2.375 -0.895 -0.924 0.035 RESID 22 (Q): 3.377 -0.244 0.088 -0.470 -2.051 -0.061 RESID 23 (K): 5.197 -0.276 -2.104 -3.948 -1.126 -0.989 RESID 24 (G): -4.177 ----- -1.661 -3.448 ----- -1.056 RESID 25 (Y): 3.507 -0.253 -0.362 2.544 0.459 -0.459 RESID 26 (S): -0.551 0.117 -1.609 -2.591 -1.384 0.314 RESID 27 (W): 3.688 -0.257 0.100 -2.283 -0.309 0.137 RESID 28 (S): 0.969 0.626 1.685 0.785 -0.682 1.034 RESID 29 (Q): -1.198 0.346 2.702 -1.840 -0.738 -0.849 RESID 30 (F): 0.079 -0.084 -0.795 0.313 -2.413 -0.265 RESID 31 (S): -1.557 0.147 -0.619 -1.322 1.008 -0.208 RESID 32 (D): 6.155 0.025 1.018 -2.325 -0.343 -0.236 RESID 33 (V): 2.598 -0.333 -1.207 -1.536 -3.114 -0.080 RESID 34 (E): 5.227 -0.058 -0.084 -3.837 0.048 -0.402 RESID 35 (E): 4.337 -0.138 -0.152 -0.780 -1.857 -0.513 RESID 36 (N): 3.419 -0.167 0.234 -1.219 -1.379 -0.185 RESID 37 (R): 1.206 -0.461 0.715 -0.027 -1.980 0.040 RESID 38 (T): 1.306 0.081 -0.096 -1.760 -0.338 -0.050 RESID 39 (E): 3.192 0.062 -0.210 -0.640 -0.360 0.023 RESID 40 (A): -0.473 -0.393 ----- -1.142 -2.722 0.141 RESID 42 (E): -1.620 -0.490 0.973 0.680 -1.570 0.223 RESID 43 (G): 0.932 ----- -0.367 -1.762 ----- -0.547 RESID 44 (T): 1.423 -0.227 0.494 -1.271 -0.067 0.143 RESID 45 (E): 1.947 -0.259 1.327 -0.832 -1.682 0.545 RESID 46 (S): -2.435 -0.148 0.664 -0.949 -1.212 -0.334 RESID 47 (E): 1.189 ----- 0.480 -0.492 -2.683 0.259 RESID 48 (M): 3.608 -0.036 1.213 -0.766 -2.151 0.183 RESID 49 (E): 6.061 0.115 0.083 -1.086 0.261 -0.242 RESID 50 (T): 2.890 0.216 ----- -3.098 -1.165 0.574 RESID 52 (S): 2.289 -0.003 0.787 -0.791 -0.178 -0.545 RESID 53 (A): 4.460 -0.322 0.766 -0.565 -1.999 0.093 RESID 54 (I): -0.124 -0.251 0.132 -0.444 -1.581 -0.097 RESID 55 (N): 5.067 -0.251 0.373 -0.195 -2.432 0.189 RESID 56 (G): -0.461 ----- -1.756 -1.224 ----- 0.032 RESID 57 (N): -0.959 -0.272 ----- -5.859 -0.665 -0.311 RESID 59 (S): -1.969 -0.520 -0.117 -0.569 -2.427 -0.297 RESID 60 (W): -0.619 -0.678 1.681 -1.823 -2.332 -0.517 RESID 61 (H): 6.567 -0.510 3.152 -1.669 -1.256 -0.493 RESID 62 (L): 2.445 0.014 2.092 -1.544 -1.456 -0.322 RESID 63 (A): 2.396 0.077 3.847 -1.177 -1.124 0.405 RESID 64 (D): -1.201 -0.534 -0.655 -2.370 -1.240 -0.481 RESID 65 (S): 1.305 -0.190 ----- -1.172 -3.636 -0.038 RESID 67 (A): 1.345 0.039 -0.610 -0.665 -0.110 0.282 RESID 68 (V): 0.644 -0.002 ----- -3.732 -0.537 -0.410 RESID 69 (N): 4.866 -0.721 0.348 -0.386 -1.780 0.496 RESID 70 (G): 1.253 ----- 3.375 -1.072 ----- -0.376 RESID 71 (A): -0.144 -0.323 -2.028 0.043 -2.686 0.196 RESID 72 (T): -4.174 -0.132 -0.019 -0.538 -0.855 -0.014 RESID 73 (G): 1.804 ----- 3.340 -0.421 ----- -0.123 RESID 74 (H): -0.082 -0.615 2.563 2.694 -1.335 -0.329 RESID 75 (S): 1.735 -0.367 -1.053 2.103 -1.078 -0.110 RESID 76 (S): 0.047 0.013 1.675 1.866 -2.222 0.060 RESID 77 (S): 0.210 0.225 -0.199 -0.109 -1.368 0.111 RESID 78 (L): 0.189 0.021 0.907 -0.517 -0.650 -0.152 RESID 79 (D): -4.940 -0.465 0.041 -0.477 -0.732 0.022 RESID 80 (A): -2.439 0.039 -3.927 -0.904 -1.516 -0.447 RESID 81 (R): -6.095 -0.290 -0.319 2.906 0.755 -0.846 RESID 82 (E): 2.288 -0.031 0.485 -0.693 0.734 -0.281 RESID 83 (V): 7.073 0.176 0.598 -2.368 -2.010 0.618 RESID 84 (I): -3.638 -0.672 ----- -0.245 -3.362 0.180 RESID 86 (M): 5.982 -0.223 -3.054 -2.442 -3.708 0.214 RESID 87 (A): 5.038 -0.210 ----- -3.010 -1.131 0.617 RESID 88 (A): -1.710 -0.177 2.783 0.559 0.165 0.153 RESID 89 (V): -4.547 0.234 -0.663 -4.508 -0.662 0.241 RESID 90 (K): 8.638 -0.230 -1.061 -0.594 -2.475 0.108 RESID 91 (Q): -2.377 -0.233 -3.290 1.013 -3.294 0.546 RESID 92 (A): -4.087 -0.156 0.676 -1.292 -1.711 -0.761 RESID 93 (L): 4.316 0.047 0.559 0.121 -0.610 0.410 RESID 94 (R): -2.233 0.255 0.623 0.604 -1.498 0.227 RESID 95 (E): -3.109 -0.104 1.478 -0.916 -1.252 -0.362 RESID 96 (A): 2.330 -0.232 1.898 -0.381 -0.609 0.946 RESID 97 (G): 2.865 ----- -0.517 -0.094 ----- 1.212 RESID 98 (D): 0.280 0.077 0.609 -0.009 -2.438 0.005 RESID 99 (E): 1.394 0.075 0.279 -3.664 -1.335 0.196 RESID 100 (F): 5.052 -0.597 1.646 -2.483 -8.374 0.874 RESID 101 (E): -3.844 -0.462 -1.942 -1.673 -1.074 -0.686 RESID 102 (L): -3.453 -0.305 ----- -0.567 -1.480 -0.560 RESID 103 (R): -4.514 0.228 0.220 -0.695 0.857 -0.165 RESID 104 (Y): 2.783 ----- 0.203 -1.843 -4.398 0.361 RESID 105 (R): -1.804 -0.865 -0.039 2.470 -1.181 -0.191 RESID 106 (R): -4.718 -0.386 2.601 -3.368 -3.507 0.025 RESID 107 (A): 0.289 -0.183 -0.828 3.441 -2.214 0.163 RESID 108 (F): 0.913 -0.536 0.348 -0.654 0.299 0.467 RESID 109 (S): -1.375 -0.385 0.567 -2.312 ----- -0.572 RESID 110 (D): -0.762 -0.283 0.400 0.447 -2.714 -0.394 RESID 111 (L): -0.872 0.018 -0.782 -0.619 -0.861 -0.262 RESID 112 (T): -3.066 0.175 0.506 -1.597 -0.896 0.562 RESID 113 (S): 0.851 -0.104 0.245 -0.306 -1.189 -0.044 RESID 114 (Q): -1.252 0.016 -1.078 -0.726 -1.188 -0.018 RESID 115 (L): -0.373 -0.038 -0.572 -2.156 -0.121 -0.476 RESID 116 (H): 6.700 0.003 -0.588 0.864 0.875 0.523 RESID 117 (I): 2.997 0.096 0.229 -1.808 1.219 0.242 RESID 118 (T): -5.301 -0.660 ----- -0.714 -6.286 0.466 RESID 120 (G): -2.112 ----- 4.972 -1.067 ----- 0.707 RESID 121 (T): -3.122 0.149 2.182 -4.940 -4.825 -0.430 RESID 122 (A): -0.142 0.818 -0.351 -1.265 1.255 -0.150 RESID 123 (Y): 1.480 0.482 -1.845 -0.816 -1.241 0.379 RESID 124 (Q): -3.585 -0.153 -0.622 -0.694 -1.418 -0.118 RESID 125 (S): -0.975 0.027 3.304 -0.278 -1.523 -0.232 RESID 126 (F): -6.451 0.875 -2.647 2.394 0.976 -0.950 RESID 127 (E): 0.700 -0.319 -1.915 -1.378 -0.228 0.093 RESID 128 (Q): -4.380 -0.331 -0.070 -0.846 -1.554 0.183 RESID 129 (V): -1.930 -0.153 -0.714 -1.364 -0.974 -0.718 RESID 130 (V): 0.002 -0.135 -0.501 -7.471 -1.548 -0.419 RESID 131 (N): -1.111 -0.368 1.558 -1.570 -2.367 -0.150 RESID 132 (E): -0.837 -0.367 -0.227 -0.990 -2.577 -0.425 RESID 133 (L): 0.890 -0.317 -0.624 -0.592 -2.522 -0.399 RESID 134 (F): -5.870 -0.287 -0.452 -1.488 -1.367 -1.841 RESID 135 (R): 4.562 -0.187 0.104 0.386 -2.320 -0.438 RESID 136 (D): 4.075 0.001 -1.376 -0.076 -2.741 0.999 RESID 137 (G): -0.710 ----- -0.409 -1.978 ----- -0.086 RESID 138 (V): -3.205 0.010 0.721 0.161 -0.686 -0.326 RESID 139 (N): -8.027 -0.988 -1.068 -2.970 -1.664 -2.418 RESID 140 (W): -1.734 0.009 -0.279 0.571 0.982 -0.527 RESID 141 (G): 0.404 ----- 1.002 0.446 ----- 0.088 RESID 142 (R): -0.872 -0.149 -0.770 -0.362 -0.558 0.442 RESID 143 (I): 0.443 -0.386 -0.572 1.079 -3.048 -0.834 RESID 144 (V): 2.932 0.147 -0.031 1.349 -0.551 0.550 RESID 145 (A): -2.075 -0.253 -0.596 -0.359 -0.825 -0.103 RESID 146 (F): 1.559 0.352 0.071 -0.450 -0.589 0.415 RESID 147 (F): 0.496 0.473 0.644 -1.610 1.531 -0.548 RESID 148 (S): -1.595 0.698 1.211 1.342 -0.989 1.091 RESID 149 (F): 4.785 -0.551 -2.083 0.286 -0.839 1.551 RESID 150 (G): -1.326 ----- 0.556 -0.151 ----- -0.866 RESID 151 (G): -0.034 ----- -1.143 1.955 ----- 0.885 RESID 152 (A): -1.193 -0.421 -1.598 -0.127 -2.072 0.028 RESID 153 (L): -1.219 -0.141 1.704 -2.401 -0.764 -0.222 RESID 154 (C): 3.432 -0.388 ----- 3.551 -2.260 0.236 RESID 155 (V): -2.623 -0.138 -1.198 -0.556 -0.503 0.314 RESID 156 (E): 0.170 -0.330 -1.016 -1.517 -2.058 0.333 RESID 157 (S): -2.498 ----- -1.531 1.199 -1.974 0.122 RESID 158 (V): -2.589 0.080 1.072 -1.097 -1.980 -1.198 RESID 159 (D): 5.018 -0.100 0.248 0.268 -0.896 0.583 RESID 160 (K): -1.725 0.009 -2.547 -2.932 -2.848 0.104 RESID 161 (E): 0.245 -0.507 -0.135 -0.115 -7.114 -0.161 RESID 162 (M): 1.592 0.077 1.405 -7.176 -0.593 -0.426 RESID 163 (Q): 0.621 -0.318 0.536 1.008 -2.231 0.489 RESID 164 (V): -0.809 -0.183 -0.040 -0.458 -1.602 -0.123 RESID 165 (L): -0.395 -0.704 -2.703 -1.734 -4.259 -0.120 RESID 166 (V): -1.793 0.144 -1.209 -0.283 -1.324 -1.358 RESID 167 (S): -4.017 ----- -0.013 -0.979 -1.290 0.265 RESID 168 (R): 0.380 -0.581 -3.126 -1.551 -2.568 -1.293 RESID 169 (I): 0.133 0.112 0.376 -0.837 -0.853 -0.735 RESID 170 (A): -1.904 0.093 0.499 -0.032 -1.581 -0.302 RESID 171 (A): -2.791 -0.019 1.647 -1.236 -1.967 -0.313 RESID 172 (W): 4.291 0.183 0.842 -1.774 -0.787 0.956 RESID 173 (M): -3.090 1.465 -1.989 1.668 -2.944 2.139 RESID 174 (A): 0.847 0.083 -0.518 -0.178 -1.507 0.459 RESID 175 (T): -0.581 0.114 -1.920 -1.604 -1.056 0.836 RESID 176 (Y): 2.568 -0.214 1.345 1.048 -0.310 0.113 RESID 177 (L): -0.924 -0.086 -0.110 0.029 -0.949 0.833 RESID 178 (N): 3.033 -0.305 -0.950 0.584 -0.688 0.298 RESID 179 (D): -4.287 0.277 0.065 -1.038 -1.705 0.394 RESID 180 (H): -1.858 -0.421 -0.470 -1.496 -3.465 0.500 RESID 181 (L): -4.776 0.050 -1.510 -2.118 -0.412 -0.466 RESID 182 (E): 0.278 -0.144 ----- -0.563 -1.987 0.481 RESID 184 (W): -2.799 ----- 1.158 4.662 -0.235 -0.431 RESID 185 (I): 4.194 0.265 0.485 0.493 -1.816 -0.101 RESID 186 (Q): -2.481 0.126 0.781 -1.293 -1.783 0.666 RESID 187 (E): 1.357 -0.293 -1.412 -0.800 -1.141 -0.361 RESID 188 (N): -1.772 -0.450 -1.072 0.031 -1.056 -0.741 RESID 189 (G): -0.477 ----- 2.468 -0.113 ----- -0.536 RESID 190 (G): 0.139 ----- -1.878 -0.578 ----- 1.504 RESID 191 (W): -6.790 0.140 0.782 -0.232 -0.985 0.041 RESID 192 (D): -1.202 -0.345 0.936 -0.816 -1.704 0.492 RESID 193 (T): 1.548 0.060 -1.013 0.178 -1.697 -0.458 RESID 194 (F): 0.785 -0.038 -0.712 0.050 -2.176 -1.894 RESID 195 (V): -1.103 -0.108 -0.032 0.244 -1.277 -0.255 RESID 196 (E): 0.714 -0.198 1.028 -0.071 -1.678 -0.835 RESID 197 (L): 1.338 -0.165 2.104 0.192 1.788 0.129 RESID 198 (Y): -2.661 -0.062 -0.052 -1.773 -0.973 -0.317 RESID 199 (G): 4.556 ----- -0.192 -0.394 ----- 0.345 RESID 200 (N): 0.775 -0.415 0.033 0.255 -1.767 0.568 RESID 201 (N): -1.050 0.073 -0.494 -0.266 -1.299 0.318 RESID 202 (A): 2.297 -0.031 1.330 -1.082 -1.610 -0.484 RESID 203 (A): 2.659 -0.197 2.085 -0.294 -1.750 0.051 RESID 204 (A): -0.605 -0.556 0.429 0.270 -1.811 -0.039 RESID 205 (E): -3.413 0.009 -0.449 -2.492 -1.171 -0.623 RESID 206 (S): 1.808 -0.389 1.446 1.000 -0.934 0.402 RESID 207 (R): 2.665 0.127 1.154 -1.515 0.834 0.093 RESID 208 (K): 4.518 -0.159 2.079 0.916 -2.570 -0.078 RESID 209 (G): 0.050 ----- -0.805 -1.094 ----- 0.418 RESID 210 (Q): -0.906 0.171 0.489 -1.145 -0.580 0.612 RESID 211 (E): 4.335 -0.138 0.739 -0.943 0.198 0.005 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 202 Average Difference: -0.155 +/- 2.974 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 211 Average Difference: 0.096 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.391 ppm Count: 190 Average Difference: -0.102 +/- 1.391 ppm DATA CS_STAT_INFO CA RMS: 1.783 ppm Count: 202 Average Difference: 0.743 +/- 1.625 ppm DATA CS_STAT_INFO CB RMS: 2.047 ppm Count: 186 Average Difference: 1.358 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 202 Average Difference: 0.027 +/- 0.592 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 119.539 -2.250 RESID 2 (H): CA 56.562 56.562 56.130 0.432 RESID 2 (H): CB 38.023 38.023 29.960 8.063 RESID 2 (H): H 7.364 7.364 8.163 -0.799 RESID 4 (M): N 119.272 119.272 116.897 2.375 RESID 4 (M): HA 4.120 4.120 4.448 -0.328 RESID 4 (M): C 176.438 176.438 174.703 1.735 RESID 4 (M): CA 55.341 55.341 55.840 -0.499 RESID 4 (M): CB 29.313 29.313 33.322 -4.009 RESID 4 (M): H 8.114 8.114 7.787 0.327 RESID 5 (S): N 116.171 116.171 114.498 1.673 RESID 5 (S): HA 4.169 4.169 4.723 -0.554 RESID 5 (S): C 174.320 174.320 173.490 0.830 RESID 5 (S): CA 57.898 57.898 60.151 -2.253 RESID 5 (S): CB 62.533 62.533 63.679 -1.146 RESID 5 (S): H 8.224 8.224 7.705 0.519 RESID 6 (Q): N 122.317 122.317 121.056 1.261 RESID 6 (Q): HA 4.224 4.224 4.903 -0.679 RESID 6 (Q): C 176.418 176.418 176.665 -0.247 RESID 6 (Q): CA 55.900 55.900 57.031 -1.131 RESID 6 (Q): CB 28.810 28.810 30.016 -1.206 RESID 6 (Q): H 8.333 8.333 8.537 -0.204 RESID 7 (S): N 116.584 116.584 114.988 1.596 RESID 7 (S): HA 4.292 4.292 4.205 0.087 RESID 7 (S): C 175.441 175.441 176.221 -0.780 RESID 7 (S): CA 57.681 57.681 61.455 -3.773 RESID 7 (S): CB 61.916 61.916 63.113 -1.197 RESID 7 (S): H 8.221 8.221 8.356 -0.135 RESID 8 (N): N 119.382 119.382 120.412 -1.030 RESID 8 (N): HA 4.508 4.508 4.693 -0.185 RESID 8 (N): C 177.259 177.259 177.239 0.020 RESID 8 (N): CA 55.284 55.284 56.119 -0.835 RESID 8 (N): CB 36.664 36.664 37.768 -1.104 RESID 8 (N): H 8.388 8.388 8.662 -0.274 RESID 9 (R): N 119.216 119.216 121.017 -1.801 RESID 9 (R): HA 3.865 3.865 4.173 -0.308 RESID 9 (R): C 176.817 176.817 178.237 -1.420 RESID 9 (R): CA 58.879 58.879 59.667 -0.788 RESID 9 (R): CB 31.310 31.310 30.320 0.990 RESID 9 (R): H 7.814 7.814 8.344 -0.530 RESID 10 (E): N 117.009 117.009 119.388 -2.379 RESID 10 (E): HA 3.833 3.833 4.227 -0.394 RESID 10 (E): C 179.475 179.475 179.013 0.462 RESID 10 (E): CA 58.800 58.800 58.761 0.039 RESID 10 (E): CB 28.993 28.993 29.842 -0.849 RESID 10 (E): H 7.959 7.959 8.032 -0.073 RESID 11 (L): N 119.956 119.956 121.275 -1.319 RESID 11 (L): HA 4.132 4.132 4.137 -0.005 RESID 11 (L): C 178.096 178.096 178.099 -0.003 RESID 11 (L): CA 57.201 57.201 58.139 -0.938 RESID 11 (L): CB 39.918 39.918 42.282 -2.364 RESID 11 (L): H 7.806 7.806 8.275 -0.469 RESID 12 (V): N 117.702 117.702 118.795 -1.093 RESID 12 (V): HA 3.667 3.667 3.852 -0.185 RESID 12 (V): C 176.997 176.997 177.829 -0.832 RESID 12 (V): CA 67.088 67.088 66.455 0.633 RESID 12 (V): CB 30.968 30.968 32.280 -1.312 RESID 12 (V): H 7.690 7.690 8.164 -0.474 RESID 13 (V): N 116.390 116.390 116.050 0.340 RESID 13 (V): HA 3.779 3.779 3.907 -0.128 RESID 13 (V): C 178.416 178.416 177.513 0.903 RESID 13 (V): CA 65.912 65.912 65.463 0.449 RESID 13 (V): CB 28.593 28.593 30.895 -2.302 RESID 13 (V): H 8.238 8.238 7.464 0.774 RESID 14 (D): N 120.318 120.318 121.219 -0.901 RESID 14 (D): HA 3.872 3.872 4.490 -0.618 RESID 14 (D): C 177.040 177.040 178.060 -1.020 RESID 14 (D): CA 57.978 57.978 56.897 1.081 RESID 14 (D): CB 42.258 42.258 41.101 1.157 RESID 14 (D): H 7.954 7.954 7.772 0.182 RESID 15 (F): N 119.817 119.817 119.757 0.060 RESID 15 (F): HA 4.150 4.150 4.222 -0.072 RESID 15 (F): C 177.876 177.876 177.959 -0.083 RESID 15 (F): CA 62.475 62.475 61.913 0.562 RESID 15 (F): CB 38.582 38.582 38.864 -0.282 RESID 15 (F): H 8.293 8.293 8.377 -0.084 RESID 16 (L): N 116.294 116.294 120.540 -4.246 RESID 16 (L): HA 3.816 3.816 4.046 -0.230 RESID 16 (L): C 175.618 175.618 179.093 -3.475 RESID 16 (L): CA 57.578 57.578 58.186 -0.608 RESID 16 (L): CB 40.340 40.340 41.713 -1.373 RESID 16 (L): H 8.736 8.736 7.692 1.044 RESID 17 (S): N 113.580 113.580 115.144 -1.564 RESID 17 (S): HA 3.771 3.771 4.138 -0.367 RESID 17 (S): C 176.980 176.980 176.939 0.041 RESID 17 (S): CA 61.654 61.654 61.653 0.001 RESID 17 (S): CB 60.854 60.854 63.206 -2.352 RESID 17 (S): H 8.352 8.352 7.718 0.634 RESID 18 (Y): N 124.508 124.508 123.010 1.498 RESID 18 (Y): HA 4.184 4.184 4.136 0.048 RESID 18 (Y): C 177.996 177.996 177.175 0.821 RESID 18 (Y): CA 59.279 59.279 62.537 -3.258 RESID 18 (Y): CB 36.345 36.345 38.594 -2.249 RESID 18 (Y): H 8.192 8.192 9.077 -0.885 RESID 19 (K): N 119.766 119.766 119.006 0.760 RESID 19 (K): HA 3.742 3.742 3.979 -0.237 RESID 19 (K): C 179.974 179.974 179.258 0.716 RESID 19 (K): CA 56.083 56.083 59.160 -3.076 RESID 19 (K): CB 28.650 28.650 31.797 -3.147 RESID 19 (K): H 8.224 8.224 7.848 0.376 RESID 20 (L): N 118.032 118.032 120.389 -2.357 RESID 20 (L): HA 3.968 3.968 4.220 -0.252 RESID 20 (L): C 179.654 179.654 178.577 1.077 RESID 20 (L): CA 57.978 57.978 58.217 -0.239 RESID 20 (L): CB 39.438 39.438 42.167 -2.729 RESID 20 (L): H 8.538 8.538 8.515 0.023 RESID 21 (S): N 117.253 117.253 113.282 3.971 RESID 21 (S): HA 4.292 4.292 4.200 0.092 RESID 21 (S): C 178.356 178.356 177.491 0.865 RESID 21 (S): CA 60.375 60.375 60.927 -0.552 RESID 21 (S): CB 61.836 61.836 62.864 -1.028 RESID 21 (S): H 8.265 8.265 8.277 -0.012 RESID 22 (Q): N 122.555 122.555 120.737 1.818 RESID 22 (Q): HA 3.806 3.806 3.982 -0.176 RESID 22 (Q): C 176.997 176.997 177.029 -0.032 RESID 22 (Q): CA 57.578 57.578 58.281 -0.703 RESID 22 (Q): CB 27.132 27.132 28.657 -1.525 RESID 22 (Q): H 7.614 7.614 8.253 -0.639 RESID 23 (K): N 116.070 116.070 115.906 0.164 RESID 23 (K): HA 4.238 4.238 4.455 -0.217 RESID 23 (K): C 175.419 175.419 176.945 -1.526 RESID 23 (K): CA 52.943 52.943 54.998 -2.055 RESID 23 (K): CB 31.048 31.048 33.838 -2.790 RESID 23 (K): H 7.149 7.149 7.535 -0.386 RESID 24 (G): N 105.373 105.373 108.526 -3.153 RESID 24 (G): C 173.680 173.680 174.471 -0.791 RESID 24 (G): CA 44.313 44.313 46.973 -2.660 RESID 24 (G): H 7.510 7.510 7.960 -0.450 RESID 25 (Y): N 119.630 119.630 117.510 2.120 RESID 25 (Y): HA 4.447 4.447 4.687 -0.240 RESID 25 (Y): C 174.779 174.779 173.381 1.398 RESID 25 (Y): CA 57.761 57.761 59.033 -1.272 RESID 25 (Y): CB 39.301 39.301 40.810 -1.509 RESID 25 (Y): H 7.811 7.811 7.851 -0.040 RESID 26 (S): N 115.692 115.692 113.495 2.197 RESID 26 (S): HA 4.184 4.184 4.949 -0.765 RESID 26 (S): C 173.860 173.860 174.917 -1.057 RESID 26 (S): CA 56.083 56.083 57.849 -1.766 RESID 26 (S): CB 63.275 63.275 64.811 -1.536 RESID 26 (S): H 8.465 8.465 7.893 0.572 RESID 27 (W): N 126.635 126.635 123.686 2.949 RESID 27 (W): HA 4.211 4.211 4.376 -0.165 RESID 27 (W): C 176.278 176.278 175.612 0.666 RESID 27 (W): CA 58.400 58.400 59.670 -1.270 RESID 27 (W): CB 29.210 29.210 28.501 0.709 RESID 27 (W): H 8.784 8.784 8.678 0.106 RESID 28 (S): N 113.615 113.615 114.693 -1.078 RESID 28 (S): HA 4.238 4.238 3.830 0.408 RESID 28 (S): C 177.719 177.719 175.765 1.954 RESID 28 (S): CA 58.640 58.640 59.053 -0.413 RESID 28 (S): CB 61.996 61.996 62.269 -0.273 RESID 28 (S): H 8.060 8.060 7.210 0.850 RESID 29 (Q): N 119.782 119.782 122.016 -2.234 RESID 29 (Q): HA 4.147 4.147 4.079 0.068 RESID 29 (Q): C 179.435 179.435 178.174 1.261 RESID 29 (Q): CA 56.379 56.379 58.778 -2.399 RESID 29 (Q): CB 27.235 27.235 28.674 -1.439 RESID 29 (Q): H 7.335 7.335 7.795 -0.460 RESID 30 (F): N 114.022 114.022 117.543 -3.521 RESID 30 (F): HA 4.633 4.633 4.542 0.091 RESID 30 (F): C 175.141 175.141 177.018 -1.877 RESID 30 (F): CA 56.163 56.163 59.483 -3.320 RESID 30 (F): CB 37.840 37.840 39.487 -1.647 RESID 30 (F): H 6.758 6.758 8.061 -1.303 RESID 31 (S): N 114.591 114.591 114.982 -0.391 RESID 31 (S): HA 4.238 4.238 4.237 0.001 RESID 31 (S): C 173.660 173.660 175.198 -1.538 RESID 31 (S): CA 57.841 57.841 60.810 -2.969 RESID 31 (S): CB 63.275 63.275 62.909 0.366 RESID 31 (S): H 7.464 7.464 8.101 -0.637 RESID 32 (D): N 122.131 122.131 117.310 4.821 RESID 32 (D): HA 4.466 4.466 4.704 -0.238 RESID 32 (D): C 175.938 175.938 176.029 -0.091 RESID 32 (D): CA 53.446 53.446 54.203 -0.757 RESID 32 (D): CB 39.701 39.701 40.502 -0.801 RESID 32 (D): H 8.223 8.223 7.831 0.392 RESID 33 (V): N 118.757 118.757 118.854 -0.097 RESID 33 (V): HA 3.860 3.860 4.072 -0.212 RESID 33 (V): C 176.001 176.001 175.761 0.240 RESID 33 (V): CA 61.574 61.574 62.749 -1.175 RESID 33 (V): CB 31.310 31.310 33.529 -2.219 RESID 33 (V): H 7.819 7.819 7.374 0.445 RESID 34 (E): N 123.761 123.761 118.481 5.280 RESID 34 (E): HA 3.919 3.919 4.049 -0.130 RESID 34 (E): C 176.340 176.340 175.958 0.382 RESID 34 (E): CA 55.523 55.523 57.106 -1.583 RESID 34 (E): CB 28.993 28.993 27.750 1.243 RESID 34 (E): H 8.310 8.310 7.947 0.363 RESID 35 (E): N 121.432 121.432 121.618 -0.186 RESID 35 (E): HA 4.224 4.224 4.163 0.061 RESID 35 (E): C 175.838 175.838 176.741 -0.903 RESID 35 (E): CA 56.163 56.163 58.529 -2.366 RESID 35 (E): CB 28.913 28.913 30.515 -1.602 RESID 35 (E): H 8.026 8.026 8.811 -0.785 RESID 36 (N): N 119.135 119.135 113.431 5.704 RESID 36 (N): HA 4.481 4.481 4.732 -0.251 RESID 36 (N): C 174.719 174.719 175.014 -0.295 RESID 36 (N): CA 52.704 52.704 53.627 -0.923 RESID 36 (N): CB 37.680 37.680 38.931 -1.251 RESID 36 (N): H 8.364 8.364 8.145 0.219 RESID 37 (R): N 121.686 121.686 120.951 0.735 RESID 37 (R): HA 4.410 4.410 4.446 -0.036 RESID 37 (R): C 176.158 176.158 175.543 0.615 RESID 37 (R): CA 55.261 55.261 56.683 -1.422 RESID 37 (R): CB 29.290 29.290 31.155 -1.865 RESID 37 (R): H 8.192 8.192 8.558 -0.366 RESID 38 (T): N 115.736 115.736 111.805 3.931 RESID 38 (T): HA 4.206 4.206 4.521 -0.315 RESID 38 (T): C 174.120 174.120 173.824 0.296 RESID 38 (T): CA 61.254 61.254 62.199 -0.945 RESID 38 (T): CB 68.686 68.686 69.426 -0.740 RESID 38 (T): H 8.167 8.167 8.340 -0.173 RESID 39 (E): N 123.072 123.072 119.677 3.395 RESID 39 (E): HA 4.103 4.103 4.621 -0.518 RESID 39 (E): C 175.359 175.359 174.479 0.880 RESID 39 (E): CA 55.341 55.341 56.517 -1.176 RESID 39 (E): CB 29.050 29.050 31.362 -2.312 RESID 39 (E): H 8.292 8.292 8.091 0.201 RESID 40 (A): N 126.162 126.162 123.946 2.216 RESID 40 (A): HA 4.169 4.169 4.900 -0.731 RESID 40 (A): CA 49.587 49.587 51.256 -1.669 RESID 40 (A): CB 16.824 16.824 19.076 -2.252 RESID 40 (A): H 8.253 8.253 8.399 -0.146 RESID 42 (E): N 121.009 121.009 119.479 1.530 RESID 42 (E): HA 4.049 4.049 4.420 -0.371 RESID 42 (E): C 176.857 176.857 177.420 -0.563 RESID 42 (E): CA 56.322 56.322 56.599 -0.277 RESID 42 (E): CB 29.233 29.233 30.766 -1.533 RESID 42 (E): H 8.447 8.447 8.808 -0.361 RESID 43 (G): N 110.039 110.039 107.040 2.999 RESID 43 (G): C 174.180 174.180 173.761 0.419 RESID 43 (G): CA 44.496 44.496 45.788 -1.292 RESID 43 (G): H 8.406 8.406 7.978 0.428 RESID 44 (T): N 113.014 113.014 113.300 -0.286 RESID 44 (T): HA 4.130 4.130 4.269 -0.139 RESID 44 (T): C 174.599 174.599 173.444 1.155 RESID 44 (T): CA 61.174 61.174 63.584 -2.410 RESID 44 (T): CB 68.766 68.766 69.233 -0.467 RESID 44 (T): H 7.952 7.952 8.165 -0.213 RESID 45 (E): N 122.904 122.904 119.307 3.597 RESID 45 (E): HA 4.157 4.157 4.380 -0.223 RESID 45 (E): C 177.119 177.119 175.764 1.355 RESID 45 (E): CA 56.140 56.140 56.710 -0.570 RESID 45 (E): CB 28.571 28.571 29.588 -1.017 RESID 45 (E): H 8.524 8.524 8.297 0.227 RESID 46 (S): N 115.236 115.236 114.652 0.584 RESID 46 (S): HA 4.120 4.120 4.347 -0.227 RESID 46 (S): C 176.320 176.320 175.286 1.034 RESID 46 (S): CA 58.240 58.240 59.964 -1.724 RESID 46 (S): CB 62.236 62.236 63.596 -1.360 RESID 46 (S): H 8.053 8.053 8.166 -0.113 RESID 47 (E): N 122.899 122.899 119.075 3.824 RESID 47 (E): C 177.319 177.319 176.269 1.050 RESID 47 (E): CA 56.882 56.882 55.831 1.051 RESID 47 (E): CB 27.155 27.155 29.532 -2.377 RESID 47 (E): H 8.455 8.455 8.053 0.402 RESID 48 (M): N 119.852 119.852 120.939 -1.087 RESID 48 (M): HA 4.076 4.076 4.340 -0.265 RESID 48 (M): C 176.280 176.280 176.334 -0.054 RESID 48 (M): CA 55.204 55.204 58.227 -3.023 RESID 48 (M): CB 28.993 28.993 33.437 -4.444 RESID 48 (M): H 8.112 8.112 7.727 0.385 RESID 49 (E): N 121.542 121.542 115.935 5.607 RESID 49 (E): HA 4.049 4.049 4.080 -0.031 RESID 49 (E): C 175.978 175.978 175.257 0.721 RESID 49 (E): CA 55.843 55.843 57.224 -1.381 RESID 49 (E): CB 28.970 28.970 28.120 0.850 RESID 49 (E): H 8.318 8.318 8.689 -0.371 RESID 50 (T): N 117.711 117.711 114.848 2.863 RESID 50 (T): HA 4.400 4.400 4.600 -0.200 RESID 50 (T): CA 58.959 58.959 59.667 -0.708 RESID 50 (T): CB 68.606 68.606 69.792 -1.186 RESID 50 (T): H 8.161 8.161 7.692 0.469 RESID 52 (S): N 115.578 115.578 109.595 5.983 RESID 52 (S): HA 4.206 4.206 4.136 0.070 RESID 52 (S): C 174.200 174.200 173.335 0.865 RESID 52 (S): CA 57.818 57.818 59.331 -1.513 RESID 52 (S): CB 62.613 62.613 62.215 0.398 RESID 52 (S): H 8.273 8.273 8.761 -0.488 RESID 53 (A): N 125.481 125.481 119.654 5.827 RESID 53 (A): HA 4.130 4.130 4.564 -0.434 RESID 53 (A): C 177.676 177.676 176.433 1.243 RESID 53 (A): CA 51.665 51.665 52.554 -0.889 RESID 53 (A): CB 17.783 17.783 20.827 -3.044 RESID 53 (A): H 8.198 8.198 8.087 0.111 RESID 54 (I): N 118.559 118.559 113.919 4.640 RESID 54 (I): HA 4.002 4.002 4.499 -0.497 RESID 54 (I): C 175.861 175.861 174.859 1.002 RESID 54 (I): CA 61.494 61.494 61.334 0.160 RESID 54 (I): CB 37.304 37.304 38.833 -1.529 RESID 54 (I): H 7.931 7.931 7.634 0.297 RESID 55 (N): N 121.305 121.305 119.196 2.109 RESID 55 (N): HA 4.603 4.603 4.792 -0.189 RESID 55 (N): C 175.159 175.159 175.719 -0.560 RESID 55 (N): CA 52.646 52.646 54.352 -1.706 RESID 55 (N): CB 37.783 37.783 39.271 -1.488 RESID 55 (N): H 8.354 8.354 7.986 0.368 RESID 56 (G): N 108.575 108.575 108.860 -0.285 RESID 56 (G): C 173.083 173.083 174.462 -1.379 RESID 56 (G): CA 44.393 44.393 44.508 -0.114 RESID 56 (G): H 8.135 8.135 8.433 -0.298 RESID 57 (N): N 118.964 118.964 117.153 1.811 RESID 57 (N): HA 4.577 4.577 4.605 -0.028 RESID 57 (N): CA 50.249 50.249 52.962 -2.713 RESID 57 (N): CB 36.824 36.824 37.962 -1.139 RESID 57 (N): H 8.023 8.023 8.351 -0.328 RESID 59 (S): N 114.705 114.705 112.813 1.892 RESID 59 (S): HA 4.130 4.130 4.345 -0.215 RESID 59 (S): C 174.182 174.182 174.924 -0.742 RESID 59 (S): CA 58.217 58.217 59.443 -1.226 RESID 59 (S): CB 62.133 62.133 63.660 -1.526 RESID 59 (S): H 8.199 8.199 8.359 -0.160 RESID 60 (W): N 121.696 121.696 120.153 1.543 RESID 60 (W): HA 4.174 4.174 4.393 -0.219 RESID 60 (W): C 177.557 177.557 175.855 1.702 RESID 60 (W): CA 56.482 56.482 58.013 -1.531 RESID 60 (W): CB 28.274 28.274 27.755 0.519 RESID 60 (W): H 7.732 7.732 8.052 -0.320 RESID 61 (H): N 126.461 126.461 114.565 11.896 RESID 61 (H): HA 4.094 4.094 4.512 -0.418 RESID 61 (H): C 177.557 177.557 175.083 2.474 RESID 61 (H): CA 56.379 56.379 55.691 0.688 RESID 61 (H): CB 30.032 30.032 29.991 0.041 RESID 61 (H): H 7.869 7.869 8.479 -0.610 RESID 62 (L): N 122.899 122.899 119.769 3.130 RESID 62 (L): HA 4.262 4.262 3.678 0.584 RESID 62 (L): C 176.717 176.717 176.154 0.563 RESID 62 (L): CA 53.982 53.982 54.879 -0.897 RESID 62 (L): CB 40.477 40.477 39.924 0.553 RESID 62 (L): H 7.804 7.804 7.553 0.251 RESID 63 (A): N 123.773 123.773 119.503 4.270 RESID 63 (A): HA 4.049 4.049 3.966 0.083 RESID 63 (A): C 179.954 179.954 176.705 3.249 RESID 63 (A): CA 51.448 51.448 52.812 -1.363 RESID 63 (A): CB 17.383 17.383 18.773 -1.390 RESID 63 (A): H 8.087 8.087 6.723 1.364 RESID 64 (D): N 118.510 118.510 118.776 -0.266 RESID 64 (D): HA 4.080 4.080 4.691 -0.611 RESID 64 (D): C 175.601 175.601 175.894 -0.293 RESID 64 (D): CA 53.366 53.366 54.217 -0.851 RESID 64 (D): CB 39.941 39.941 40.798 -0.857 RESID 64 (D): H 8.091 8.091 8.617 -0.526 RESID 65 (S): N 116.189 116.189 116.399 -0.210 RESID 65 (S): HA 4.576 4.576 4.842 -0.266 RESID 65 (S): CA 55.443 55.443 56.791 -1.348 RESID 65 (S): CB 62.396 62.396 63.592 -1.196 RESID 65 (S): H 7.978 7.978 7.982 -0.004 RESID 67 (A): N 123.399 123.399 125.832 -2.433 RESID 67 (A): HA 4.200 4.200 4.459 -0.259 RESID 67 (A): C 177.579 177.579 177.495 0.084 RESID 67 (A): CA 51.528 51.528 52.535 -1.006 RESID 67 (A): CB 17.566 17.566 19.293 -1.727 RESID 67 (A): H 8.173 8.173 8.162 0.011 RESID 68 (V): N 118.835 118.835 117.040 1.795 RESID 68 (V): HA 3.798 3.798 4.358 -0.560 RESID 68 (V): CA 61.037 61.037 63.536 -2.499 RESID 68 (V): CB 31.310 31.310 32.576 -1.266 RESID 68 (V): H 7.927 7.927 8.243 -0.316 RESID 69 (N): N 121.197 121.197 120.742 0.455 RESID 69 (N): HA 4.026 4.026 4.792 -0.766 RESID 69 (N): C 175.399 175.399 175.129 0.270 RESID 69 (N): CA 52.726 52.726 53.619 -0.893 RESID 69 (N): CB 37.783 37.783 38.980 -1.197 RESID 69 (N): H 8.353 8.353 8.463 -0.110 RESID 70 (G): N 109.223 109.223 109.547 -0.324 RESID 70 (G): C 177.057 177.057 173.719 3.338 RESID 70 (G): CA 44.553 44.553 45.290 -0.737 RESID 70 (G): H 8.248 8.248 8.038 0.210 RESID 71 (A): N 123.297 123.297 126.994 -3.697 RESID 71 (A): HA 4.187 4.187 4.509 -0.322 RESID 71 (A): C 175.459 175.459 176.770 -1.311 RESID 71 (A): CA 51.767 51.767 52.449 -0.682 RESID 71 (A): CB 17.543 17.543 20.295 -2.752 RESID 71 (A): H 8.065 8.065 8.426 -0.361 RESID 72 (T): N 112.143 112.143 115.061 -2.918 RESID 72 (T): HA 4.228 4.228 4.540 -0.312 RESID 72 (T): C 174.999 174.999 174.805 0.194 RESID 72 (T): CA 61.094 61.094 61.608 -0.514 RESID 72 (T): CB 68.766 68.766 70.348 -1.582 RESID 72 (T): H 8.024 8.024 7.719 0.305 RESID 73 (G): N 110.365 110.365 113.381 -3.016 RESID 73 (G): C 177.297 177.297 174.446 2.851 RESID 73 (G): CA 44.473 44.473 45.434 -0.962 RESID 73 (G): H 8.235 8.235 8.646 -0.411 RESID 74 (H): N 117.513 117.513 117.045 0.468 RESID 74 (H): HA 3.771 3.771 4.582 -0.811 RESID 74 (H): C 177.539 177.539 175.314 2.225 RESID 74 (H): CA 58.959 58.959 55.959 3.000 RESID 74 (H): CB 27.155 27.155 31.078 -3.924 RESID 74 (H): H 7.853 7.853 8.223 -0.370 RESID 75 (S): N 116.469 116.469 115.601 0.868 RESID 75 (S): HA 4.184 4.184 4.265 -0.081 RESID 75 (S): C 174.442 174.442 175.456 -1.014 RESID 75 (S): CA 59.998 59.998 58.318 1.681 RESID 75 (S): CB 62.156 62.156 62.909 -0.753 RESID 75 (S): H 8.171 8.171 8.630 -0.459 RESID 76 (S): N 117.508 117.508 117.063 0.445 RESID 76 (S): HA 4.400 4.400 4.238 0.162 RESID 76 (S): C 176.360 176.360 175.287 1.073 RESID 76 (S): CA 60.398 60.398 59.613 0.785 RESID 76 (S): CB 61.676 61.676 63.245 -1.569 RESID 76 (S): H 8.267 8.267 8.432 -0.165 RESID 77 (S): N 116.826 116.826 117.050 -0.224 RESID 77 (S): HA 4.428 4.428 4.575 -0.147 RESID 77 (S): C 174.420 174.420 172.802 1.618 RESID 77 (S): CA 58.160 58.160 57.685 0.475 RESID 77 (S): CB 62.156 62.156 63.889 -1.733 RESID 77 (S): H 8.221 8.221 7.880 0.341 RESID 78 (L): N 123.344 123.344 124.838 -1.494 RESID 78 (L): HA 4.187 4.187 4.443 -0.256 RESID 78 (L): C 176.960 176.960 175.182 1.778 RESID 78 (L): CA 54.484 54.484 54.560 -0.076 RESID 78 (L): CB 40.877 40.877 44.995 -4.117 RESID 78 (L): H 8.124 8.124 8.285 -0.161 RESID 79 (D): N 120.233 120.233 124.111 -3.878 RESID 79 (D): HA 4.187 4.187 4.949 -0.762 RESID 79 (D): C 175.698 175.698 174.872 0.826 RESID 79 (D): CA 53.685 53.685 53.576 0.109 RESID 79 (D): CB 40.260 40.260 41.661 -1.401 RESID 79 (D): H 8.085 8.085 8.533 -0.448 RESID 80 (A): N 124.162 124.162 124.584 -0.422 RESID 80 (A): HA 4.243 4.243 4.458 -0.215 RESID 80 (A): C 174.240 174.240 176.343 -2.103 RESID 80 (A): CA 51.745 51.745 51.787 -0.042 RESID 80 (A): CB 17.783 17.783 20.303 -2.520 RESID 80 (A): H 8.021 8.021 8.402 -0.381 RESID 81 (R): N 118.969 118.969 119.759 -0.790 RESID 81 (R): HA 3.784 3.784 4.580 -0.796 RESID 81 (R): C 175.961 175.961 175.711 0.250 RESID 81 (R): CA 60.398 60.398 55.503 4.895 RESID 81 (R): CB 31.390 31.390 31.874 -0.484 RESID 81 (R): H 7.982 7.982 8.531 -0.549 RESID 82 (E): N 121.244 121.244 121.379 -0.135 RESID 82 (E): HA 4.133 4.133 4.531 -0.398 RESID 82 (E): C 175.858 175.858 175.208 0.650 RESID 82 (E): CA 55.843 55.843 55.913 -0.071 RESID 82 (E): CB 28.993 28.993 28.029 0.964 RESID 82 (E): H 8.269 8.269 8.748 -0.479 RESID 83 (V): N 122.640 122.640 118.320 4.320 RESID 83 (V): HA 4.076 4.076 4.407 -0.331 RESID 83 (V): C 176.340 176.340 175.883 0.457 RESID 83 (V): CA 61.197 61.197 61.510 -0.313 RESID 83 (V): CB 29.392 29.392 32.953 -3.562 RESID 83 (V): H 8.659 8.659 7.567 1.092 RESID 84 (I): N 125.570 125.570 122.306 3.264 RESID 84 (I): HA 3.953 3.953 4.104 -0.151 RESID 84 (I): CA 57.738 57.738 60.380 -2.642 RESID 84 (I): CB 37.121 37.121 38.353 -1.232 RESID 84 (I): H 8.296 8.296 8.125 0.171 RESID 86 (M): N 121.775 121.775 113.224 8.551 RESID 86 (M): HA 4.130 4.130 3.990 0.140 RESID 86 (M): C 174.882 174.882 174.938 -0.056 RESID 86 (M): CA 55.580 55.580 56.451 -0.871 RESID 86 (M): CB 28.890 28.890 30.417 -1.527 RESID 86 (M): H 8.269 8.269 8.679 -0.410 RESID 87 (A): N 124.741 124.741 118.569 6.172 RESID 87 (A): HA 4.160 4.160 4.367 -0.207 RESID 87 (A): CA 49.850 49.850 53.063 -3.213 RESID 87 (A): CB 17.566 17.566 19.499 -1.933 RESID 87 (A): H 8.091 8.091 7.548 0.543 RESID 88 (A): N 121.374 121.374 123.478 -2.104 RESID 88 (A): HA 4.150 4.150 4.329 -0.179 RESID 88 (A): C 180.916 180.916 179.067 1.849 RESID 88 (A): CA 52.407 52.407 54.834 -2.427 RESID 88 (A): CB 17.463 17.463 18.500 -1.037 RESID 88 (A): H 7.953 7.953 7.996 -0.043 RESID 89 (V): N 119.344 119.344 117.283 2.061 RESID 89 (V): HA 3.999 3.999 3.817 0.182 RESID 89 (V): C 176.857 176.857 177.209 -0.352 RESID 89 (V): CA 61.836 61.836 66.010 -4.175 RESID 89 (V): CB 31.071 31.071 31.381 -0.310 RESID 89 (V): H 8.157 8.157 8.263 -0.106 RESID 90 (K): N 121.264 121.264 114.656 6.608 RESID 90 (K): HA 4.147 4.147 4.224 -0.077 RESID 90 (K): C 175.099 175.099 176.389 -1.290 RESID 90 (K): CA 56.083 56.083 56.344 -0.261 RESID 90 (K): CB 28.913 28.913 31.389 -2.476 RESID 90 (K): H 8.521 8.521 7.973 0.548 RESID 91 (Q): N 115.895 115.895 117.700 -1.805 RESID 91 (Q): HA 4.214 4.214 4.472 -0.258 RESID 91 (Q): C 173.740 173.740 177.177 -3.437 RESID 91 (Q): CA 57.921 57.921 57.622 0.299 RESID 91 (Q): CB 27.235 27.235 31.492 -4.257 RESID 91 (Q): H 7.979 7.979 7.545 0.434 RESID 92 (A): N 119.501 119.501 124.468 -4.967 RESID 92 (A): HA 3.999 3.999 4.248 -0.249 RESID 92 (A): C 179.537 179.537 178.858 0.679 RESID 92 (A): CA 54.245 54.245 55.511 -1.266 RESID 92 (A): CB 16.767 16.767 18.790 -2.023 RESID 92 (A): H 7.669 7.669 8.648 -0.979 RESID 93 (L): N 120.335 120.335 118.825 1.510 RESID 93 (L): HA 4.103 4.103 3.975 0.128 RESID 93 (L): C 179.075 179.075 178.429 0.646 RESID 93 (L): CA 57.921 57.921 57.322 0.599 RESID 93 (L): CB 40.557 40.557 41.879 -1.322 RESID 93 (L): H 8.563 8.563 8.057 0.506 RESID 94 (R): N 118.445 118.445 119.933 -1.488 RESID 94 (R): HA 4.057 4.057 4.058 -0.001 RESID 94 (R): C 178.396 178.396 178.709 -0.313 RESID 94 (R): CA 59.736 59.736 59.721 0.015 RESID 94 (R): CB 28.091 28.091 29.936 -1.845 RESID 94 (R): H 8.052 8.052 8.354 -0.302 RESID 95 (E): N 115.889 115.889 118.659 -2.770 RESID 95 (E): HA 3.968 3.968 4.221 -0.253 RESID 95 (E): C 179.794 179.794 178.672 1.122 RESID 95 (E): CA 58.217 58.217 59.225 -1.008 RESID 95 (E): CB 28.091 28.091 29.586 -1.495 RESID 95 (E): H 7.747 7.747 8.694 -0.947 RESID 96 (A): N 122.893 122.893 121.902 0.991 RESID 96 (A): HA 3.972 3.972 4.306 -0.334 RESID 96 (A): C 181.473 181.473 179.936 1.537 RESID 96 (A): CA 54.302 54.302 54.952 -0.650 RESID 96 (A): CB 17.703 17.703 18.394 -0.691 RESID 96 (A): H 8.838 8.838 8.069 0.769 RESID 97 (G): N 108.575 108.575 106.104 2.471 RESID 97 (G): C 174.999 174.999 175.626 -0.627 RESID 97 (G): CA 45.991 45.991 46.567 -0.576 RESID 97 (G): H 9.110 9.110 8.280 0.830 RESID 98 (D): N 122.205 122.205 122.095 0.110 RESID 98 (D): HA 4.265 4.265 4.527 -0.262 RESID 98 (D): C 178.715 178.715 177.780 0.935 RESID 98 (D): CA 57.019 57.019 57.350 -0.331 RESID 98 (D): CB 38.479 38.479 41.067 -2.588 RESID 98 (D): H 8.110 8.110 8.085 0.025 RESID 99 (E): N 120.012 120.012 119.380 0.632 RESID 99 (E): HA 4.169 4.169 4.097 0.072 RESID 99 (E): C 177.259 177.259 178.711 -1.452 RESID 99 (E): CA 55.044 55.044 59.173 -4.130 RESID 99 (E): CB 28.491 28.491 29.723 -1.232 RESID 99 (E): H 8.116 8.116 8.261 -0.145 RESID 100 (F): N 120.345 120.345 117.694 2.651 RESID 100 (F): HA 4.080 4.080 4.439 -0.359 RESID 100 (F): C 178.618 178.618 177.522 1.096 RESID 100 (F): CA 56.802 56.802 60.496 -3.694 RESID 100 (F): CB 32.908 32.908 39.505 -6.597 RESID 100 (F): H 8.511 8.511 7.647 0.864 RESID 101 (E): N 117.432 117.432 121.087 -3.655 RESID 101 (E): HA 3.838 3.838 4.162 -0.324 RESID 101 (E): C 177.339 177.339 178.908 -1.569 RESID 101 (E): CA 57.601 57.601 59.434 -1.833 RESID 101 (E): CB 28.593 28.593 30.228 -1.635 RESID 101 (E): H 7.999 7.999 8.050 -0.051 RESID 102 (L): N 116.750 116.750 118.708 -1.958 RESID 102 (L): HA 4.013 4.013 4.383 -0.370 RESID 102 (L): CA 56.083 56.083 55.254 0.829 RESID 102 (L): CB 39.781 39.781 41.112 -1.331 RESID 102 (L): H 7.370 7.370 8.194 -0.824 RESID 103 (R): N 115.832 115.832 121.768 -5.936 RESID 103 (R): HA 4.238 4.238 3.900 0.338 RESID 103 (R): C 176.937 176.937 177.715 -0.778 RESID 103 (R): CA 58.217 58.217 58.921 -0.704 RESID 103 (R): CB 31.150 31.150 29.523 1.627 RESID 103 (R): H 7.456 7.456 7.554 -0.098 RESID 104 (Y): N 119.040 119.040 116.948 2.092 RESID 104 (Y): C 174.962 174.962 175.905 -0.943 RESID 104 (Y): CA 55.204 55.204 58.976 -3.772 RESID 104 (Y): CB 35.466 35.466 38.635 -3.169 RESID 104 (Y): H 7.913 7.913 7.811 0.102 RESID 105 (R): N 119.463 119.463 117.905 1.558 RESID 105 (R): HA 3.760 3.760 3.919 -0.159 RESID 105 (R): C 175.778 175.778 176.750 -0.972 RESID 105 (R): CA 57.921 57.921 59.260 -1.339 RESID 105 (R): CB 27.794 27.794 28.918 -1.124 RESID 105 (R): H 7.262 7.262 8.368 -1.106 RESID 106 (R): N 118.980 118.980 117.017 1.963 RESID 106 (R): HA 4.022 4.022 4.666 -0.644 RESID 106 (R): C 177.257 177.257 176.061 1.196 RESID 106 (R): CA 52.943 52.943 55.669 -2.726 RESID 106 (R): CB 27.554 27.554 31.131 -3.576 RESID 106 (R): H 8.446 8.446 8.243 0.203 RESID 107 (A): N 121.800 121.800 126.176 -4.376 RESID 107 (A): HA 3.986 3.986 4.458 -0.472 RESID 107 (A): C 175.701 175.701 176.315 -0.614 RESID 107 (A): CA 54.644 54.644 51.347 3.297 RESID 107 (A): CB 17.063 17.063 17.511 -0.448 RESID 107 (A): H 7.809 7.809 7.815 -0.006 RESID 108 (F): N 121.709 121.709 121.544 0.165 RESID 108 (F): HA 4.076 4.076 4.296 -0.220 RESID 108 (F): C 174.982 174.982 176.708 -1.726 RESID 108 (F): CA 57.042 57.042 58.035 -0.993 RESID 108 (F): CB 39.838 39.838 39.900 -0.062 RESID 108 (F): H 8.402 8.402 7.804 0.598 RESID 109 (S): N 114.597 114.597 116.730 -2.133 RESID 109 (S): HA 4.280 4.280 4.419 -0.139 RESID 109 (S): C 175.421 175.421 175.036 0.385 RESID 109 (S): CA 55.044 55.044 58.122 -3.078 RESID 109 (S): H 7.816 7.816 8.084 -0.268 RESID 110 (D): N 119.945 119.945 119.868 0.077 RESID 110 (D): HA 4.469 4.469 4.898 -0.429 RESID 110 (D): C 178.196 178.196 177.565 0.631 RESID 110 (D): CA 55.980 55.980 55.652 0.328 RESID 110 (D): CB 37.840 37.840 41.231 -3.391 RESID 110 (D): H 8.390 8.390 8.289 0.101 RESID 111 (L): N 120.751 120.751 119.894 0.857 RESID 111 (L): HA 3.914 3.914 3.990 -0.076 RESID 111 (L): C 177.157 177.157 178.347 -1.190 RESID 111 (L): CA 57.099 57.099 57.711 -0.612 RESID 111 (L): CB 40.797 40.797 41.544 -0.747 RESID 111 (L): H 7.757 7.757 7.467 0.290 RESID 112 (T): N 109.408 109.408 114.056 -4.648 RESID 112 (T): HA 4.113 4.113 4.063 0.050 RESID 112 (T): C 177.157 177.157 176.738 0.419 RESID 112 (T): CA 64.690 64.690 66.475 -1.785 RESID 112 (T): CB 67.407 67.407 68.406 -1.000 RESID 112 (T): H 8.330 8.330 8.331 -0.001 RESID 113 (S): N 115.882 115.882 115.823 0.059 RESID 113 (S): HA 4.157 4.157 4.340 -0.183 RESID 113 (S): C 175.319 175.319 175.802 -0.483 RESID 113 (S): CA 59.736 59.736 60.303 -0.567 RESID 113 (S): CB 62.213 62.213 63.281 -1.068 RESID 113 (S): H 7.634 7.634 7.808 -0.174 RESID 114 (Q): N 118.527 118.527 121.624 -3.097 RESID 114 (Q): HA 3.914 3.914 4.261 -0.347 RESID 114 (Q): C 175.978 175.978 177.756 -1.778 RESID 114 (Q): CA 56.459 56.459 58.339 -1.880 RESID 114 (Q): CB 28.011 28.011 29.358 -1.347 RESID 114 (Q): H 7.624 7.624 7.689 -0.065 RESID 115 (L): N 118.246 118.246 120.203 -1.957 RESID 115 (L): HA 3.919 3.919 4.032 -0.113 RESID 115 (L): C 176.198 176.198 177.714 -1.516 RESID 115 (L): CA 54.804 54.804 57.215 -2.411 RESID 115 (L): CB 42.555 42.555 42.693 -0.138 RESID 115 (L): H 7.401 7.401 8.226 -0.825 RESID 116 (H): N 119.870 119.870 115.174 4.696 RESID 116 (H): HA 4.174 4.174 4.219 -0.045 RESID 116 (H): C 174.122 174.122 174.545 -0.423 RESID 116 (H): CA 56.379 56.379 56.269 0.110 RESID 116 (H): CB 28.251 28.251 28.007 0.244 RESID 116 (H): H 8.156 8.156 7.459 0.697 RESID 117 (I): N 122.249 122.249 118.940 3.309 RESID 117 (I): HA 4.013 4.013 3.934 0.079 RESID 117 (I): C 175.998 175.998 175.446 0.552 RESID 117 (I): CA 60.717 60.717 63.117 -2.400 RESID 117 (I): CB 37.224 37.224 36.633 0.591 RESID 117 (I): H 8.660 8.660 8.411 0.249 RESID 118 (T): N 115.162 115.162 119.877 -4.715 RESID 118 (T): HA 4.173 4.173 4.882 -0.709 RESID 118 (T): CA 57.921 57.921 58.207 -0.286 RESID 118 (T): CB 63.434 63.434 70.038 -6.604 RESID 118 (T): H 8.261 8.261 7.702 0.559 RESID 120 (G): N 109.554 109.554 112.293 -2.739 RESID 120 (G): C 179.814 179.814 173.982 5.832 RESID 120 (G): CA 44.393 44.393 46.158 -1.765 RESID 120 (G): H 8.425 8.425 8.082 0.343 RESID 121 (T): N 113.221 113.221 117.527 -4.306 RESID 121 (T): HA 4.173 4.173 4.448 -0.275 RESID 121 (T): C 178.096 178.096 175.301 2.795 RESID 121 (T): CA 58.777 58.777 60.235 -1.458 RESID 121 (T): CB 63.994 63.994 68.701 -4.707 RESID 121 (T): H 7.823 7.823 8.325 -0.502 RESID 122 (A): N 121.987 121.987 125.124 -3.137 RESID 122 (A): HA 4.026 4.026 4.000 0.026 RESID 122 (A): C 177.397 177.397 178.315 -0.918 RESID 122 (A): CA 52.624 52.624 54.410 -1.786 RESID 122 (A): CB 18.525 18.525 18.688 -0.163 RESID 122 (A): H 7.953 7.953 8.034 -0.081 RESID 123 (Y): N 120.998 120.998 118.008 2.990 RESID 123 (Y): HA 4.670 4.670 4.096 0.574 RESID 123 (Y): C 176.060 176.060 177.994 -1.934 RESID 123 (Y): CA 60.055 60.055 60.170 -0.115 RESID 123 (Y): CB 36.482 36.482 37.310 -0.828 RESID 123 (Y): H 8.743 8.743 7.429 1.314 RESID 124 (Q): N 115.100 115.100 117.887 -2.787 RESID 124 (Q): HA 3.838 3.838 3.909 -0.071 RESID 124 (Q): C 178.098 178.098 178.484 -0.386 RESID 124 (Q): CA 58.640 58.640 58.806 -0.166 RESID 124 (Q): CB 26.516 26.516 28.237 -1.721 RESID 124 (Q): H 8.449 8.449 7.976 0.473 RESID 125 (S): N 114.084 114.084 115.658 -1.574 RESID 125 (S): HA 4.106 4.106 4.214 -0.108 RESID 125 (S): C 179.557 179.557 176.332 3.225 RESID 125 (S): CA 61.357 61.357 60.940 0.417 RESID 125 (S): CB 61.357 61.357 63.041 -1.683 RESID 125 (S): H 7.258 7.258 7.599 -0.341 RESID 126 (F): N 113.299 113.299 122.644 -9.345 RESID 126 (F): HA 4.455 4.455 4.138 0.317 RESID 126 (F): C 174.879 174.879 176.992 -2.113 RESID 126 (F): CA 61.117 61.117 61.425 -0.308 RESID 126 (F): CB 37.703 37.703 39.280 -1.577 RESID 126 (F): H 6.608 6.608 8.514 -1.906 RESID 127 (E): N 119.452 119.452 119.018 0.434 RESID 127 (E): HA 3.704 3.704 3.900 -0.196 RESID 127 (E): C 176.857 176.857 178.572 -1.715 RESID 127 (E): CA 58.058 58.058 60.239 -2.181 RESID 127 (E): CB 28.890 28.890 29.219 -0.329 RESID 127 (E): H 8.552 8.552 7.987 0.565 RESID 128 (Q): N 114.660 114.660 119.245 -4.585 RESID 128 (Q): HA 3.760 3.760 4.012 -0.252 RESID 128 (Q): C 178.356 178.356 178.324 0.032 RESID 128 (Q): CA 58.080 58.080 58.996 -0.916 RESID 128 (Q): CB 26.995 26.995 28.360 -1.365 RESID 128 (Q): H 7.508 7.508 7.536 -0.028 RESID 129 (V): N 118.145 118.145 119.681 -1.536 RESID 129 (V): HA 3.593 3.593 3.555 0.038 RESID 129 (V): C 177.756 177.756 177.523 0.233 RESID 129 (V): CA 65.090 65.090 66.450 -1.360 RESID 129 (V): CB 30.249 30.249 30.983 -0.734 RESID 129 (V): H 7.031 7.031 8.498 -1.467 RESID 130 (V): N 119.575 119.575 120.371 -0.796 RESID 130 (V): HA 3.742 3.742 3.006 0.736 RESID 130 (V): C 177.559 177.559 176.983 0.576 RESID 130 (V): CA 59.096 59.096 65.319 -6.223 RESID 130 (V): CB 29.472 29.472 31.113 -1.641 RESID 130 (V): H 7.848 7.848 7.345 0.503 RESID 131 (N): N 117.238 117.238 118.126 -0.888 RESID 131 (N): HA 4.187 4.187 4.290 -0.103 RESID 131 (N): C 178.775 178.775 176.668 2.107 RESID 131 (N): CA 54.644 54.644 55.877 -1.233 RESID 131 (N): CB 36.265 36.265 38.281 -2.016 RESID 131 (N): H 8.375 8.375 8.183 0.192 RESID 132 (E): N 118.509 118.509 119.370 -0.861 RESID 132 (E): HA 3.806 3.806 4.050 -0.244 RESID 132 (E): C 179.097 179.097 178.559 0.538 RESID 132 (E): CA 57.978 57.978 58.732 -0.754 RESID 132 (E): CB 27.372 27.372 29.786 -2.414 RESID 132 (E): H 7.244 7.244 8.011 -0.767 RESID 133 (L): N 120.883 120.883 119.998 0.885 RESID 133 (L): HA 3.878 3.878 3.819 0.059 RESID 133 (L): C 178.016 178.016 178.359 -0.343 RESID 133 (L): CA 56.802 56.802 57.611 -0.809 RESID 133 (L): CB 39.781 39.781 41.571 -1.790 RESID 133 (L): H 7.456 7.456 7.393 0.063 RESID 134 (F): N 113.000 113.000 115.110 -2.110 RESID 134 (F): HA 4.292 4.292 4.500 -0.208 RESID 134 (F): C 176.258 176.258 175.533 0.725 RESID 134 (F): CA 56.539 56.539 56.535 0.004 RESID 134 (F): CB 37.863 37.863 39.236 -1.373 RESID 134 (F): H 6.935 6.935 7.360 -0.425 RESID 135 (R): N 123.730 123.730 119.250 4.480 RESID 135 (R): HA 3.751 3.751 4.007 -0.256 RESID 135 (R): C 176.957 176.957 176.098 0.859 RESID 135 (R): CA 58.937 58.937 56.876 2.061 RESID 135 (R): CB 28.011 28.011 27.888 0.123 RESID 135 (R): H 7.141 7.141 7.796 -0.655 RESID 136 (D): N 116.640 116.640 114.884 1.756 RESID 136 (D): HA 4.651 4.651 4.353 0.298 RESID 136 (D): C 175.339 175.339 175.357 -0.018 RESID 136 (D): CA 53.343 53.343 55.722 -2.379 RESID 136 (D): CB 39.598 39.598 40.647 -1.049 RESID 136 (D): H 8.632 8.632 8.115 0.517 RESID 137 (G): N 108.518 108.518 106.180 2.338 RESID 137 (G): C 172.324 172.324 173.717 -1.393 RESID 137 (G): CA 42.795 42.795 44.416 -1.621 RESID 137 (G): H 7.475 7.475 7.552 -0.077 RESID 138 (V): N 120.611 120.611 125.665 -5.054 RESID 138 (V): HA 4.243 4.243 3.900 0.343 RESID 138 (V): C 174.160 174.160 174.237 -0.077 RESID 138 (V): CA 61.893 61.893 59.573 2.320 RESID 138 (V): CB 30.808 30.808 31.003 -0.195 RESID 138 (V): H 8.180 8.180 7.790 0.390 RESID 139 (N): N 115.573 115.573 122.635 -7.062 RESID 139 (N): HA 3.878 3.878 4.430 -0.552 RESID 139 (N): C 174.959 174.959 175.847 -0.888 RESID 139 (N): CA 51.025 51.025 51.743 -0.718 RESID 139 (N): CB 38.639 38.639 39.395 -0.756 RESID 139 (N): H 6.261 6.261 7.318 -1.057 RESID 140 (W): N 118.270 118.270 120.672 -2.402 RESID 140 (W): HA 4.521 4.521 4.764 -0.243 RESID 140 (W): C 177.976 177.976 178.144 -0.168 RESID 140 (W): CA 60.135 60.135 61.078 -0.943 RESID 140 (W): CB 29.609 29.609 28.985 0.624 RESID 140 (W): H 8.410 8.410 8.192 0.218 RESID 141 (G): N 106.190 106.190 108.023 -1.833 RESID 141 (G): C 177.297 177.297 175.177 2.120 RESID 141 (G): CA 46.471 46.471 46.841 -0.370 RESID 141 (G): H 8.505 8.505 8.653 -0.148 RESID 142 (R): N 121.325 121.325 121.034 0.291 RESID 142 (R): HA 4.076 4.076 4.109 -0.033 RESID 142 (R): C 177.457 177.457 178.285 -0.828 RESID 142 (R): CA 57.498 57.498 58.130 -0.632 RESID 142 (R): CB 29.609 29.609 28.950 0.659 RESID 142 (R): H 8.105 8.105 8.238 -0.133 RESID 143 (I): N 120.921 120.921 120.885 0.036 RESID 143 (I): HA 3.834 3.834 3.779 0.055 RESID 143 (I): C 177.399 177.399 177.754 -0.355 RESID 143 (I): CA 65.889 65.889 65.255 0.634 RESID 143 (I): CB 35.603 35.603 37.955 -2.352 RESID 143 (I): H 7.702 7.702 7.594 0.108 RESID 144 (V): N 120.613 120.613 119.103 1.510 RESID 144 (V): HA 3.941 3.941 3.524 0.417 RESID 144 (V): C 177.557 177.557 177.946 -0.389 RESID 144 (V): CA 67.088 67.088 64.851 2.237 RESID 144 (V): CB 30.089 30.089 30.675 -0.587 RESID 144 (V): H 8.220 8.220 7.803 0.417 RESID 145 (A): N 121.207 121.207 122.484 -1.277 RESID 145 (A): HA 3.834 3.834 3.898 -0.064 RESID 145 (A): C 177.999 177.999 178.839 -0.840 RESID 145 (A): CA 54.062 54.062 54.666 -0.604 RESID 145 (A): CB 16.983 16.983 18.556 -1.573 RESID 145 (A): H 7.543 7.543 7.927 -0.384 RESID 146 (F): N 119.256 119.256 120.651 -1.395 RESID 146 (F): HA 4.643 4.643 4.604 0.039 RESID 146 (F): C 177.299 177.299 176.764 0.535 RESID 146 (F): CA 59.918 59.918 59.862 0.056 RESID 146 (F): CB 37.863 37.863 39.124 -1.261 RESID 146 (F): H 7.996 7.996 8.460 -0.464 RESID 147 (F): N 119.810 119.810 118.981 0.829 RESID 147 (F): HA 3.816 3.816 3.756 0.060 RESID 147 (F): C 177.399 177.399 176.673 0.726 RESID 147 (F): CA 59.119 59.119 59.694 -0.576 RESID 147 (F): CB 39.438 39.438 38.326 1.112 RESID 147 (F): H 7.832 7.832 7.869 -0.037 RESID 148 (S): N 114.707 114.707 116.215 -1.508 RESID 148 (S): HA 4.057 4.057 3.790 0.267 RESID 148 (S): C 177.357 177.357 176.586 0.771 RESID 148 (S): CA 63.115 63.115 61.110 2.005 RESID 148 (S): CB 61.893 61.893 62.341 -0.448 RESID 148 (S): H 8.416 8.416 7.449 0.967 RESID 149 (F): N 124.318 124.318 119.403 4.915 RESID 149 (F): HA 3.872 3.872 4.307 -0.435 RESID 149 (F): C 176.338 176.338 178.428 -2.090 RESID 149 (F): CA 59.336 59.336 60.249 -0.913 RESID 149 (F): CB 37.281 37.281 38.227 -0.946 RESID 149 (F): H 9.065 9.065 7.631 1.434 RESID 150 (G): N 105.894 105.894 106.835 -0.941 RESID 150 (G): C 176.398 176.398 175.805 0.593 RESID 150 (G): CA 47.030 47.030 46.324 0.706 RESID 150 (G): H 7.932 7.932 8.364 -0.432 RESID 151 (G): N 107.425 107.425 108.169 -0.744 RESID 151 (G): C 174.300 174.300 175.384 -1.084 RESID 151 (G): CA 46.950 46.950 45.245 1.705 RESID 151 (G): H 8.799 8.799 8.084 0.715 RESID 152 (A): N 124.398 124.398 124.679 -0.281 RESID 152 (A): HA 3.945 3.945 4.371 -0.426 RESID 152 (A): C 177.636 177.636 178.354 -0.718 RESID 152 (A): CA 54.142 54.142 54.175 -0.033 RESID 152 (A): CB 17.063 17.063 18.536 -1.473 RESID 152 (A): H 8.219 8.219 8.335 -0.116 RESID 153 (L): N 118.881 118.881 119.465 -0.584 RESID 153 (L): HA 4.049 4.049 4.468 -0.419 RESID 153 (L): C 179.937 179.937 177.945 1.992 RESID 153 (L): CA 55.204 55.204 57.833 -2.629 RESID 153 (L): CB 40.660 40.660 42.673 -2.013 RESID 153 (L): H 8.148 8.148 7.750 0.398 RESID 154 (C): N 118.887 118.887 117.056 1.831 RESID 154 (C): HA 4.106 4.106 4.217 -0.111 RESID 154 (C): CA 63.674 63.674 60.975 2.699 RESID 154 (C): CB 25.237 25.237 26.010 -0.773 RESID 154 (C): H 8.063 8.063 7.825 0.238 RESID 155 (V): N 118.739 118.739 121.732 -2.993 RESID 155 (V): HA 3.797 3.797 3.695 0.102 RESID 155 (V): C 177.137 177.137 178.284 -1.147 RESID 155 (V): CA 66.129 66.129 67.422 -1.293 RESID 155 (V): CB 30.728 30.728 31.409 -0.681 RESID 155 (V): H 8.020 8.020 7.540 0.480 RESID 156 (E): N 118.953 118.953 118.719 0.234 RESID 156 (E): HA 3.853 3.853 4.048 -0.195 RESID 156 (E): C 178.036 178.036 179.283 -1.247 RESID 156 (E): CA 58.138 58.138 59.075 -0.938 RESID 156 (E): CB 27.452 27.452 29.578 -2.127 RESID 156 (E): H 8.053 8.053 8.126 -0.073 RESID 157 (S): N 113.391 113.391 116.851 -3.460 RESID 157 (S): C 175.299 175.299 176.639 -1.340 RESID 157 (S): CA 62.373 62.373 61.876 0.497 RESID 157 (S): CB 60.854 60.854 63.160 -2.306 RESID 157 (S): H 7.629 7.629 7.557 0.072 RESID 158 (V): N 120.560 120.560 121.835 -1.275 RESID 158 (V): HA 3.704 3.704 3.659 0.045 RESID 158 (V): C 179.255 179.255 177.195 2.060 RESID 158 (V): CA 65.729 65.729 66.141 -0.412 RESID 158 (V): CB 29.609 29.609 31.317 -1.708 RESID 158 (V): H 7.347 7.347 8.552 -1.205 RESID 159 (D): N 122.842 122.842 116.211 6.631 RESID 159 (D): HA 4.130 4.130 3.859 0.271 RESID 159 (D): C 177.696 177.696 177.279 0.417 RESID 159 (D): CA 56.619 56.619 56.207 0.412 RESID 159 (D): CB 39.918 39.918 40.152 -0.234 RESID 159 (D): H 8.291 8.291 7.672 0.619 RESID 160 (K): N 115.755 115.755 119.098 -3.343 RESID 160 (K): HA 4.184 4.184 4.281 -0.097 RESID 160 (K): C 174.839 174.839 177.227 -2.388 RESID 160 (K): CA 55.101 55.101 58.475 -3.374 RESID 160 (K): CB 30.488 30.488 34.007 -3.519 RESID 160 (K): H 7.548 7.548 7.486 0.062 RESID 161 (E): N 113.992 113.992 114.409 -0.417 RESID 161 (E): HA 3.751 3.751 4.289 -0.538 RESID 161 (E): C 175.781 175.781 176.020 -0.239 RESID 161 (E): CA 56.779 56.779 56.904 -0.125 RESID 161 (E): CB 25.054 25.054 32.339 -7.285 RESID 161 (E): H 7.846 7.846 8.063 -0.217 RESID 162 (M): N 118.893 118.893 117.634 1.259 RESID 162 (M): HA 3.941 3.941 3.930 0.011 RESID 162 (M): C 176.597 176.597 175.240 1.357 RESID 162 (M): CA 52.646 52.646 59.842 -7.196 RESID 162 (M): CB 30.488 30.488 30.937 -0.449 RESID 162 (M): H 8.412 8.412 8.806 -0.394 RESID 163 (Q): N 119.335 119.335 118.369 0.966 RESID 163 (Q): HA 3.797 3.797 4.051 -0.254 RESID 163 (Q): C 177.397 177.397 178.466 -1.069 RESID 163 (Q): CA 59.176 59.176 58.063 1.113 RESID 163 (Q): CB 26.093 26.093 28.356 -2.263 RESID 163 (Q): H 8.614 8.614 8.019 0.595 RESID 164 (V): N 116.963 116.963 118.158 -1.195 RESID 164 (V): HA 3.806 3.806 3.706 0.100 RESID 164 (V): C 175.459 175.459 176.190 -0.731 RESID 164 (V): CA 62.852 62.852 65.070 -2.218 RESID 164 (V): CB 30.089 30.089 31.868 -1.779 RESID 164 (V): H 7.918 7.918 8.032 -0.114 RESID 165 (L): N 117.136 117.136 113.906 3.230 RESID 165 (L): HA 3.825 3.825 4.566 -0.741 RESID 165 (L): C 174.579 174.579 177.439 -2.860 RESID 165 (L): CA 55.683 55.683 55.881 -0.198 RESID 165 (L): CB 39.678 39.678 44.227 -4.548 RESID 165 (L): H 7.734 7.734 7.816 -0.082 RESID 166 (V): N 119.429 119.429 121.671 -2.242 RESID 166 (V): HA 3.724 3.724 3.494 0.230 RESID 166 (V): C 176.817 176.817 177.336 -0.519 RESID 166 (V): CA 66.848 66.848 67.370 -0.522 RESID 166 (V): CB 29.370 29.370 30.974 -1.604 RESID 166 (V): H 7.330 7.330 8.587 -1.257 RESID 167 (S): N 110.701 110.701 114.778 -4.077 RESID 167 (S): C 176.737 176.737 176.736 0.001 RESID 167 (S): CA 60.215 60.215 61.456 -1.241 RESID 167 (S): CB 61.654 61.654 62.975 -1.321 RESID 167 (S): H 8.124 8.124 8.041 0.083 RESID 168 (R): N 122.947 122.947 121.820 1.127 RESID 168 (R): HA 3.686 3.686 4.041 -0.355 RESID 168 (R): C 175.439 175.439 178.291 -2.852 RESID 168 (R): CA 57.898 57.898 58.605 -0.707 RESID 168 (R): CB 28.011 28.011 30.071 -2.060 RESID 168 (R): H 6.597 6.597 7.918 -1.321 RESID 169 (I): N 118.197 118.197 120.715 -2.518 RESID 169 (I): HA 4.057 4.057 3.189 0.868 RESID 169 (I): C 177.779 177.779 177.901 -0.122 RESID 169 (I): CA 64.131 64.131 65.188 -1.057 RESID 169 (I): CB 36.961 36.961 37.630 -0.670 RESID 169 (I): H 7.931 7.931 8.179 -0.248 RESID 170 (A): N 119.181 119.181 120.399 -1.218 RESID 170 (A): HA 4.076 4.076 4.256 -0.180 RESID 170 (A): C 179.195 179.195 178.966 0.229 RESID 170 (A): CA 53.902 53.902 54.542 -0.640 RESID 170 (A): CB 16.824 16.824 18.501 -1.677 RESID 170 (A): H 7.644 7.644 7.894 -0.250 RESID 171 (A): N 120.392 120.392 122.501 -2.109 RESID 171 (A): HA 3.968 3.968 4.007 -0.039 RESID 171 (A): C 180.833 180.833 179.780 1.053 RESID 171 (A): CA 54.142 54.142 55.020 -0.878 RESID 171 (A): CB 16.504 16.504 18.223 -1.719 RESID 171 (A): H 7.251 7.251 7.461 -0.210 RESID 172 (W): N 121.353 121.353 118.636 2.717 RESID 172 (W): HA 4.466 4.466 4.400 0.066 RESID 172 (W): C 178.136 178.136 178.752 -0.616 RESID 172 (W): CA 57.019 57.019 60.057 -3.038 RESID 172 (W): CB 27.292 27.292 29.383 -2.091 RESID 172 (W): H 8.942 8.942 8.456 0.486 RESID 173 (M): N 117.231 117.231 119.943 -2.712 RESID 173 (M): HA 4.130 4.130 4.376 -0.246 RESID 173 (M): C 176.158 176.158 178.325 -2.167 RESID 173 (M): CA 60.238 60.238 59.989 0.249 RESID 173 (M): CB 28.833 28.833 32.675 -3.842 RESID 173 (M): H 8.850 8.850 8.011 0.839 RESID 174 (A): N 120.883 120.883 119.949 0.934 RESID 174 (A): HA 4.057 4.057 4.126 -0.069 RESID 174 (A): C 178.875 178.875 179.823 -0.948 RESID 174 (A): CA 54.861 54.861 55.271 -0.410 RESID 174 (A): CB 16.687 16.687 18.146 -1.459 RESID 174 (A): H 8.179 8.179 8.009 0.170 RESID 175 (T): N 116.606 116.606 117.232 -0.626 RESID 175 (T): HA 4.057 4.057 4.024 0.033 RESID 175 (T): C 174.782 174.782 176.834 -2.052 RESID 175 (T): CA 66.209 66.209 67.298 -1.089 RESID 175 (T): CB 68.046 68.046 69.082 -1.036 RESID 175 (T): H 8.533 8.533 7.856 0.677 RESID 176 (Y): N 123.299 123.299 122.069 1.230 RESID 176 (Y): HA 4.130 4.130 4.452 -0.322 RESID 176 (Y): C 179.255 179.255 177.789 1.466 RESID 176 (Y): CA 62.373 62.373 60.973 1.400 RESID 176 (Y): CB 37.863 37.863 38.678 -0.815 RESID 176 (Y): H 8.839 8.839 8.525 0.314 RESID 177 (L): N 119.582 119.582 120.659 -1.077 RESID 177 (L): HA 3.723 3.723 3.963 -0.240 RESID 177 (L): C 177.979 177.979 178.645 -0.666 RESID 177 (L): CA 58.457 58.457 59.114 -0.657 RESID 177 (L): CB 41.276 41.276 42.365 -1.089 RESID 177 (L): H 8.762 8.762 8.991 -0.229 RESID 178 (N): N 117.329 117.329 114.607 2.722 RESID 178 (N): HA 4.224 4.224 4.591 -0.367 RESID 178 (N): C 176.021 176.021 176.852 -0.831 RESID 178 (N): CA 55.843 55.843 55.913 -0.070 RESID 178 (N): CB 38.103 38.103 38.638 -0.535 RESID 178 (N): H 8.343 8.343 8.149 0.194 RESID 179 (D): N 115.272 115.272 118.599 -3.327 RESID 179 (D): HA 4.689 4.689 4.459 0.230 RESID 179 (D): C 177.557 177.557 177.094 0.463 RESID 179 (D): CA 55.900 55.900 57.001 -1.101 RESID 179 (D): CB 39.279 39.279 41.231 -1.952 RESID 179 (D): H 8.440 8.440 7.740 0.700 RESID 180 (H): N 111.652 111.652 114.831 -3.179 RESID 180 (H): HA 4.319 4.319 4.862 -0.543 RESID 180 (H): C 175.479 175.479 176.881 -1.402 RESID 180 (H): CA 55.421 55.421 56.828 -1.407 RESID 180 (H): CB 29.609 29.609 32.769 -3.160 RESID 180 (H): H 8.095 8.095 7.812 0.283 RESID 181 (L): N 116.951 116.951 120.870 -3.919 RESID 181 (L): HA 4.346 4.346 4.584 -0.238 RESID 181 (L): C 176.160 176.160 178.326 -2.166 RESID 181 (L): CA 55.021 55.021 56.616 -1.595 RESID 181 (L): CB 41.756 41.756 41.117 0.639 RESID 181 (L): H 7.203 7.203 8.516 -1.313 RESID 182 (E): N 121.444 121.444 122.508 -1.064 RESID 182 (E): HA 4.020 4.020 4.235 -0.215 RESID 182 (E): CA 61.014 61.014 61.136 -0.122 RESID 182 (E): CB 25.956 25.956 28.079 -2.123 RESID 182 (E): H 8.584 8.584 8.220 0.364 RESID 184 (W): N 117.788 117.788 118.431 -0.643 RESID 184 (W): C 179.217 179.217 178.139 1.078 RESID 184 (W): CA 65.672 65.672 60.367 5.305 RESID 184 (W): CB 29.073 29.073 29.345 -0.272 RESID 184 (W): H 7.065 7.065 7.336 -0.271 RESID 185 (I): N 121.986 121.986 116.090 5.896 RESID 185 (I): HA 3.909 3.909 3.952 -0.043 RESID 185 (I): C 178.655 178.655 178.743 -0.088 RESID 185 (I): CA 65.272 65.272 64.086 1.186 RESID 185 (I): CB 35.945 35.945 38.275 -2.330 RESID 185 (I): H 8.397 8.397 7.963 0.434 RESID 186 (Q): N 116.438 116.438 121.992 -5.554 RESID 186 (Q): HA 3.834 3.834 4.226 -0.392 RESID 186 (Q): C 179.035 179.035 177.659 1.376 RESID 186 (Q): CA 57.818 57.818 58.747 -0.929 RESID 186 (Q): CB 26.813 26.813 28.331 -1.518 RESID 186 (Q): H 8.363 8.363 8.079 0.284 RESID 187 (E): N 118.723 118.723 118.280 0.443 RESID 187 (E): HA 3.914 3.914 4.165 -0.251 RESID 187 (E): C 176.458 176.458 176.948 -0.490 RESID 187 (E): CA 57.019 57.019 57.097 -0.078 RESID 187 (E): CB 28.411 28.411 29.990 -1.579 RESID 187 (E): H 7.507 7.507 8.022 -0.515 RESID 188 (N): N 116.679 116.679 114.584 2.095 RESID 188 (N): HA 4.292 4.292 4.583 -0.291 RESID 188 (N): C 173.620 173.620 176.157 -2.537 RESID 188 (N): CA 52.863 52.863 54.606 -1.743 RESID 188 (N): CB 36.721 36.721 37.154 -0.433 RESID 188 (N): H 7.090 7.090 8.231 -1.141 RESID 189 (G): N 104.897 104.897 105.834 -0.937 RESID 189 (G): C 175.658 175.658 174.354 1.304 RESID 189 (G): CA 44.792 44.792 47.280 -2.488 RESID 189 (G): H 7.339 7.339 8.996 -1.657 RESID 190 (G): N 108.267 108.267 106.628 1.639 RESID 190 (G): C 173.021 173.021 174.720 -1.699 RESID 190 (G): CA 43.354 43.354 44.094 -0.740 RESID 190 (G): H 8.454 8.454 7.990 0.464 RESID 191 (W): N 118.009 118.009 122.519 -4.510 RESID 191 (W): HA 4.319 4.319 4.333 -0.014 RESID 191 (W): C 178.136 178.136 177.539 0.597 RESID 191 (W): CA 59.416 59.416 60.370 -0.954 RESID 191 (W): CB 28.650 28.650 29.758 -1.108 RESID 191 (W): H 8.684 8.684 8.247 0.437 RESID 192 (D): N 117.348 117.348 117.437 -0.089 RESID 192 (D): HA 4.243 4.243 4.541 -0.298 RESID 192 (D): C 179.058 179.058 178.503 0.555 RESID 192 (D): CA 56.859 56.859 57.338 -0.479 RESID 192 (D): CB 39.279 39.279 40.860 -1.581 RESID 192 (D): H 8.843 8.843 8.029 0.814 RESID 193 (T): N 116.159 116.159 117.576 -1.417 RESID 193 (T): HA 4.373 4.373 3.907 0.466 RESID 193 (T): C 174.979 174.979 176.322 -1.343 RESID 193 (T): CA 65.649 65.649 66.628 -0.979 RESID 193 (T): CB 67.327 67.327 68.322 -0.995 RESID 193 (T): H 7.442 7.442 7.540 -0.098 RESID 194 (F): N 121.832 121.832 118.771 3.061 RESID 194 (F): HA 4.280 4.280 4.408 -0.128 RESID 194 (F): C 176.418 176.418 177.393 -0.975 RESID 194 (F): CA 61.014 61.014 59.558 1.456 RESID 194 (F): CB 36.881 36.881 38.455 -1.574 RESID 194 (F): H 6.528 6.528 7.875 -1.347 RESID 195 (V): N 117.028 117.028 117.694 -0.666 RESID 195 (V): HA 3.724 3.724 3.979 -0.255 RESID 195 (V): C 178.078 178.078 178.167 -0.089 RESID 195 (V): CA 65.752 65.752 65.137 0.615 RESID 195 (V): CB 30.488 30.488 31.908 -1.420 RESID 195 (V): H 7.765 7.765 8.125 -0.360 RESID 196 (E): N 120.188 120.188 119.447 0.741 RESID 196 (E): HA 3.968 3.968 4.181 -0.213 RESID 196 (E): C 177.976 177.976 177.245 0.731 RESID 196 (E): CA 58.320 58.320 58.187 0.133 RESID 196 (E): CB 28.673 28.673 30.125 -1.452 RESID 196 (E): H 7.489 7.489 8.093 -0.604 RESID 197 (L): N 117.167 117.167 117.088 0.079 RESID 197 (L): HA 3.833 3.833 4.136 -0.303 RESID 197 (L): C 178.376 178.376 177.188 1.188 RESID 197 (L): CA 55.900 55.900 55.868 0.032 RESID 197 (L): CB 42.395 42.395 40.859 1.536 RESID 197 (L): H 7.585 7.585 7.344 0.241 RESID 198 (Y): N 115.527 115.527 119.294 -3.767 RESID 198 (Y): HA 4.184 4.184 4.304 -0.120 RESID 198 (Y): C 176.577 176.577 176.737 -0.160 RESID 198 (Y): CA 58.377 58.377 60.074 -1.697 RESID 198 (Y): CB 37.521 37.521 38.668 -1.147 RESID 198 (Y): H 8.076 8.076 8.388 -0.312 RESID 199 (G): N 108.390 108.390 104.079 4.311 RESID 199 (G): C 173.640 173.640 174.080 -0.440 RESID 199 (G): CA 44.553 44.553 44.686 -0.133 RESID 199 (G): H 8.051 8.051 7.818 0.233 RESID 200 (N): N 118.395 118.395 117.881 0.514 RESID 200 (N): HA 4.484 4.484 4.401 0.083 RESID 200 (N): C 175.081 175.081 174.641 0.440 RESID 200 (N): CA 52.784 52.784 53.556 -0.772 RESID 200 (N): CB 37.441 37.441 36.739 0.702 RESID 200 (N): H 8.334 8.334 7.968 0.366 RESID 201 (N): N 118.832 118.832 115.235 3.597 RESID 201 (N): HA 4.540 4.540 4.645 -0.105 RESID 201 (N): C 175.239 175.239 174.627 0.612 RESID 201 (N): CA 55.660 55.660 54.169 1.491 RESID 201 (N): CB 37.441 37.441 38.420 -0.980 RESID 201 (N): H 8.368 8.368 8.598 -0.230 RESID 202 (A): N 123.342 123.342 118.807 4.535 RESID 202 (A): HA 4.243 4.243 4.427 -0.184 RESID 202 (A): C 178.056 178.056 176.091 1.965 RESID 202 (A): CA 52.384 52.384 51.944 0.440 RESID 202 (A): CB 17.543 17.543 18.567 -1.024 RESID 202 (A): H 8.096 8.096 8.154 -0.058 RESID 203 (A): N 121.662 121.662 118.373 3.289 RESID 203 (A): HA 4.076 4.076 4.162 -0.086 RESID 203 (A): C 178.056 178.056 177.082 0.974 RESID 203 (A): CA 52.224 52.224 52.953 -0.729 RESID 203 (A): CB 17.303 17.303 19.748 -2.445 RESID 203 (A): H 8.056 8.056 7.594 0.462 RESID 204 (A): N 122.194 122.194 121.994 0.200 RESID 204 (A): HA 3.968 3.968 4.420 -0.452 RESID 204 (A): C 178.516 178.516 177.871 0.645 RESID 204 (A): CA 52.384 52.384 52.343 0.041 RESID 204 (A): CB 17.303 17.303 18.756 -1.453 RESID 204 (A): H 7.958 7.958 7.815 0.143 RESID 205 (E): N 118.602 118.602 117.625 0.977 RESID 205 (E): HA 3.995 3.995 4.162 -0.167 RESID 205 (E): C 177.137 177.137 177.201 -0.064 RESID 205 (E): CA 56.699 56.699 58.270 -1.571 RESID 205 (E): CB 28.411 28.411 29.464 -1.053 RESID 205 (E): H 8.206 8.206 8.279 -0.073 RESID 206 (S): N 115.357 115.357 111.986 3.371 RESID 206 (S): HA 4.184 4.184 4.465 -0.281 RESID 206 (S): C 174.719 174.719 173.960 0.759 RESID 206 (S): CA 58.377 58.377 58.273 0.104 RESID 206 (S): CB 62.373 62.373 63.463 -1.090 RESID 206 (S): H 8.052 8.052 8.148 -0.096 RESID 207 (R): N 121.838 121.838 119.515 2.323 RESID 207 (R): HA 4.157 4.157 4.394 -0.237 RESID 207 (R): C 175.978 175.978 174.740 1.238 RESID 207 (R): CA 55.740 55.740 55.828 -0.088 RESID 207 (R): CB 28.571 28.571 31.416 -2.845 RESID 207 (R): H 8.007 8.007 8.146 -0.139 RESID 208 (K): N 121.204 121.204 120.114 1.090 RESID 208 (K): HA 4.211 4.211 4.003 0.208 RESID 208 (K): C 177.157 177.157 177.117 0.040 RESID 208 (K): CA 56.220 56.220 57.735 -1.515 RESID 208 (K): CB 31.128 31.128 32.909 -1.781 RESID 208 (K): H 8.178 8.178 8.520 -0.342 RESID 209 (G): N 109.526 109.526 105.302 4.224 RESID 209 (G): C 173.900 173.900 174.664 -0.764 RESID 209 (G): CA 44.553 44.553 45.046 -0.493 RESID 209 (G): H 8.347 8.347 8.013 0.334 RESID 210 (Q): N 119.207 119.207 119.127 0.080 RESID 210 (Q): HA 4.157 4.157 3.870 0.287 RESID 210 (Q): C 176.877 176.877 175.443 1.434 RESID 210 (Q): CA 55.101 55.101 59.123 -4.022 RESID 210 (Q): CB 28.011 28.011 27.879 0.132 RESID 210 (Q): H 8.060 8.060 8.900 -0.840 RESID 211 (E): N 121.114 121.114 117.398 3.716 RESID 211 (E): HA 4.187 4.187 4.486 -0.299 RESID 211 (E): C 175.741 175.741 175.906 -0.165 RESID 211 (E): CA 56.300 56.300 56.477 -0.177 RESID 211 (E): CB 28.913 28.913 32.524 -3.611 RESID 211 (E): H 8.519 8.519 8.195 0.324 N HA C CA CB H RESID 4 (M): 2.375 -0.328 1.735 -0.499 -4.009 0.327 RESID 5 (S): 1.673 -0.554 0.830 -2.253 -1.146 0.519 RESID 6 (Q): 1.261 -0.679 -0.247 -1.131 -1.206 -0.204 RESID 7 (S): 1.596 0.087 -0.780 -3.773 -1.197 -0.135 RESID 8 (N): -1.030 -0.185 0.020 -0.835 -1.104 -0.274 RESID 9 (R): -1.801 -0.308 -1.420 -0.788 0.990 -0.530 RESID 10 (E): -2.379 -0.394 0.462 0.039 -0.849 -0.073 RESID 11 (L): -1.319 -0.005 -0.003 -0.938 -2.364 -0.469 RESID 12 (V): -1.093 -0.185 -0.832 0.633 -1.312 -0.474 RESID 13 (V): 0.340 -0.128 0.903 0.449 -2.302 0.774 RESID 14 (D): -0.901 -0.618 -1.020 1.081 1.157 0.182 RESID 15 (F): 0.060 -0.072 -0.083 0.562 -0.282 -0.084 RESID 16 (L): -4.246 -0.230 -3.475 -0.608 -1.373 1.044 RESID 17 (S): -1.564 -0.367 0.041 0.001 -2.352 0.634 RESID 18 (Y): 1.498 0.048 0.821 -3.258 -2.249 -0.885 RESID 19 (K): 0.760 -0.237 0.716 -3.076 -3.147 0.376 RESID 20 (L): -2.357 -0.252 1.077 -0.239 -2.729 0.023 RESID 21 (S): 3.971 0.092 0.865 -0.552 -1.028 -0.012 RESID 22 (Q): 1.818 -0.176 -0.032 -0.703 -1.525 -0.639 RESID 23 (K): 0.164 -0.217 -1.526 -2.055 -2.790 -0.386 RESID 24 (G): -3.153 ----- -0.791 -2.660 ----- -0.450 RESID 25 (Y): 2.120 -0.240 1.398 -1.272 -1.509 -0.040 RESID 26 (S): 2.197 -0.765 -1.057 -1.766 -1.536 0.572 RESID 27 (W): 2.949 -0.165 0.666 -1.270 0.709 0.106 RESID 28 (S): -1.078 0.408 1.954 -0.413 -0.273 0.850 RESID 29 (Q): -2.234 0.068 1.261 -2.399 -1.439 -0.460 RESID 30 (F): -3.521 0.091 -1.877 -3.320 -1.647 -1.303 RESID 31 (S): -0.391 0.001 -1.538 -2.969 0.366 -0.637 RESID 32 (D): 4.821 -0.238 -0.091 -0.757 -0.801 0.392 RESID 33 (V): -0.097 -0.212 0.240 -1.175 -2.219 0.445 RESID 34 (E): 5.280 -0.130 0.382 -1.583 1.243 0.363 RESID 35 (E): -0.186 0.061 -0.903 -2.366 -1.602 -0.785 RESID 36 (N): 5.704 -0.251 -0.295 -0.923 -1.251 0.219 RESID 37 (R): 0.735 -0.036 0.615 -1.422 -1.865 -0.366 RESID 38 (T): 3.931 -0.315 0.296 -0.945 -0.740 -0.173 RESID 39 (E): 3.395 -0.518 0.880 -1.176 -2.312 0.201 RESID 40 (A): 2.216 -0.731 ----- -1.669 -2.252 -0.146 RESID 42 (E): 1.530 -0.371 -0.563 -0.277 -1.533 -0.361 RESID 43 (G): 2.999 ----- 0.419 -1.292 ----- 0.428 RESID 44 (T): -0.286 -0.139 1.155 -2.410 -0.467 -0.213 RESID 45 (E): 3.597 -0.223 1.355 -0.570 -1.017 0.227 RESID 46 (S): 0.584 -0.227 1.034 -1.724 -1.360 -0.113 RESID 47 (E): 3.824 ----- 1.050 1.051 -2.377 0.402 RESID 48 (M): -1.087 -0.265 -0.054 -3.023 -4.444 0.385 RESID 49 (E): 5.607 -0.031 0.721 -1.381 0.850 -0.371 RESID 50 (T): 2.863 -0.200 ----- -0.708 -1.186 0.469 RESID 52 (S): 5.983 0.070 0.865 -1.513 0.398 -0.488 RESID 53 (A): 5.827 -0.434 1.243 -0.889 -3.044 0.111 RESID 54 (I): 4.640 -0.497 1.002 0.160 -1.529 0.297 RESID 55 (N): 2.109 -0.189 -0.560 -1.706 -1.488 0.368 RESID 56 (G): -0.285 ----- -1.379 -0.114 ----- -0.298 RESID 57 (N): 1.811 -0.028 ----- -2.713 -1.139 -0.328 RESID 59 (S): 1.892 -0.215 -0.742 -1.226 -1.526 -0.160 RESID 60 (W): 1.543 -0.219 1.702 -1.531 0.519 -0.320 RESID 61 (H): 11.896 -0.418 2.474 0.688 0.041 -0.610 RESID 62 (L): 3.130 0.584 0.563 -0.897 0.553 0.251 RESID 63 (A): 4.270 0.083 3.249 -1.363 -1.390 1.364 RESID 64 (D): -0.266 -0.611 -0.293 -0.851 -0.857 -0.526 RESID 65 (S): -0.210 -0.266 ----- -1.348 -1.196 -0.004 RESID 67 (A): -2.433 -0.259 0.084 -1.006 -1.727 0.011 RESID 68 (V): 1.795 -0.560 ----- -2.499 -1.266 -0.316 RESID 69 (N): 0.455 -0.766 0.270 -0.893 -1.197 -0.110 RESID 70 (G): -0.324 ----- 3.338 -0.737 ----- 0.210 RESID 71 (A): -3.697 -0.322 -1.311 -0.682 -2.752 -0.361 RESID 72 (T): -2.918 -0.312 0.194 -0.514 -1.582 0.305 RESID 73 (G): -3.016 ----- 2.851 -0.962 ----- -0.411 RESID 74 (H): 0.468 -0.811 2.225 3.000 -3.924 -0.370 RESID 75 (S): 0.868 -0.081 -1.014 1.681 -0.753 -0.459 RESID 76 (S): 0.445 0.162 1.073 0.785 -1.569 -0.165 RESID 77 (S): -0.224 -0.147 1.618 0.475 -1.733 0.341 RESID 78 (L): -1.494 -0.256 1.778 -0.076 -4.117 -0.161 RESID 79 (D): -3.878 -0.762 0.826 0.109 -1.401 -0.448 RESID 80 (A): -0.422 -0.215 -2.103 -0.042 -2.520 -0.381 RESID 81 (R): -0.790 -0.796 0.250 4.895 -0.484 -0.549 RESID 82 (E): -0.135 -0.398 0.650 -0.071 0.964 -0.479 RESID 83 (V): 4.320 -0.331 0.457 -0.313 -3.562 1.092 RESID 84 (I): 3.264 -0.151 ----- -2.642 -1.232 0.171 RESID 86 (M): 8.551 0.140 -0.056 -0.871 -1.527 -0.410 RESID 87 (A): 6.172 -0.207 ----- -3.213 -1.933 0.543 RESID 88 (A): -2.104 -0.179 1.849 -2.427 -1.037 -0.043 RESID 89 (V): 2.061 0.182 -0.352 -4.175 -0.310 -0.106 RESID 90 (K): 6.608 -0.077 -1.290 -0.261 -2.476 0.548 RESID 91 (Q): -1.805 -0.258 -3.437 0.299 -4.257 0.434 RESID 92 (A): -4.967 -0.249 0.679 -1.266 -2.023 -0.979 RESID 93 (L): 1.510 0.128 0.646 0.599 -1.322 0.506 RESID 94 (R): -1.488 -0.001 -0.313 0.015 -1.845 -0.302 RESID 95 (E): -2.770 -0.253 1.122 -1.008 -1.495 -0.947 RESID 96 (A): 0.991 -0.334 1.537 -0.650 -0.691 0.769 RESID 97 (G): 2.471 ----- -0.627 -0.576 ----- 0.830 RESID 98 (D): 0.110 -0.262 0.935 -0.331 -2.588 0.025 RESID 99 (E): 0.632 0.072 -1.452 -4.130 -1.232 -0.145 RESID 100 (F): 2.651 -0.359 1.096 -3.694 -6.597 0.864 RESID 101 (E): -3.655 -0.324 -1.569 -1.833 -1.635 -0.051 RESID 102 (L): -1.958 -0.370 ----- 0.829 -1.331 -0.824 RESID 103 (R): -5.936 0.338 -0.778 -0.704 1.627 -0.098 RESID 104 (Y): 2.092 ----- -0.943 -3.772 -3.169 0.102 RESID 105 (R): 1.558 -0.159 -0.972 -1.339 -1.124 -1.106 RESID 106 (R): 1.963 -0.644 1.196 -2.726 -3.576 0.203 RESID 107 (A): -4.376 -0.472 -0.614 3.297 -0.448 -0.006 RESID 108 (F): 0.165 -0.220 -1.726 -0.993 -0.062 0.598 RESID 109 (S): -2.133 -0.139 0.385 -3.078 ----- -0.268 RESID 110 (D): 0.077 -0.429 0.631 0.328 -3.391 0.101 RESID 111 (L): 0.857 -0.076 -1.190 -0.612 -0.747 0.290 RESID 112 (T): -4.648 0.050 0.419 -1.785 -1.000 -0.001 RESID 113 (S): 0.059 -0.183 -0.483 -0.567 -1.068 -0.174 RESID 114 (Q): -3.097 -0.347 -1.778 -1.880 -1.347 -0.065 RESID 115 (L): -1.957 -0.113 -1.516 -2.411 -0.138 -0.825 RESID 116 (H): 4.696 -0.045 -0.423 0.110 0.244 0.697 RESID 117 (I): 3.309 0.079 0.552 -2.400 0.591 0.249 RESID 118 (T): -4.715 -0.709 ----- -0.286 -6.604 0.559 RESID 120 (G): -2.739 ----- 5.832 -1.765 ----- 0.343 RESID 121 (T): -4.306 -0.275 2.795 -1.458 -4.707 -0.502 RESID 122 (A): -3.137 0.026 -0.918 -1.786 -0.163 -0.081 RESID 123 (Y): 2.990 0.574 -1.934 -0.115 -0.828 1.314 RESID 124 (Q): -2.787 -0.071 -0.386 -0.166 -1.721 0.473 RESID 125 (S): -1.574 -0.108 3.225 0.417 -1.683 -0.341 RESID 126 (F): -9.345 0.317 -2.113 -0.308 -1.577 -1.906 RESID 127 (E): 0.434 -0.196 -1.715 -2.181 -0.329 0.565 RESID 128 (Q): -4.585 -0.252 0.032 -0.916 -1.365 -0.028 RESID 129 (V): -1.536 0.038 0.233 -1.360 -0.734 -1.467 RESID 130 (V): -0.796 0.736 0.576 -6.223 -1.641 0.503 RESID 131 (N): -0.888 -0.103 2.107 -1.233 -2.016 0.192 RESID 132 (E): -0.861 -0.244 0.538 -0.754 -2.414 -0.767 RESID 133 (L): 0.885 0.059 -0.343 -0.809 -1.790 0.063 RESID 134 (F): -2.110 -0.208 0.725 0.004 -1.373 -0.425 RESID 135 (R): 4.480 -0.256 0.859 2.061 0.123 -0.655 RESID 136 (D): 1.756 0.298 -0.018 -2.379 -1.049 0.517 RESID 137 (G): 2.338 ----- -1.393 -1.621 ----- -0.077 RESID 138 (V): -5.054 0.343 -0.077 2.320 -0.195 0.390 RESID 139 (N): -7.062 -0.552 -0.888 -0.718 -0.756 -1.057 RESID 140 (W): -2.402 -0.243 -0.168 -0.943 0.624 0.218 RESID 141 (G): -1.833 ----- 2.120 -0.370 ----- -0.148 RESID 142 (R): 0.291 -0.033 -0.828 -0.632 0.659 -0.133 RESID 143 (I): 0.036 0.055 -0.355 0.634 -2.352 0.108 RESID 144 (V): 1.510 0.417 -0.389 2.237 -0.587 0.417 RESID 145 (A): -1.277 -0.064 -0.840 -0.604 -1.573 -0.384 RESID 146 (F): -1.395 0.039 0.535 0.056 -1.261 -0.464 RESID 147 (F): 0.829 0.060 0.726 -0.576 1.112 -0.037 RESID 148 (S): -1.508 0.267 0.771 2.005 -0.448 0.967 RESID 149 (F): 4.915 -0.435 -2.090 -0.913 -0.946 1.434 RESID 150 (G): -0.941 ----- 0.593 0.706 ----- -0.432 RESID 151 (G): -0.744 ----- -1.084 1.705 ----- 0.715 RESID 152 (A): -0.281 -0.426 -0.718 -0.033 -1.473 -0.116 RESID 153 (L): -0.584 -0.419 1.992 -2.629 -2.013 0.398 RESID 154 (C): 1.831 -0.111 ----- 2.699 -0.773 0.238 RESID 155 (V): -2.993 0.102 -1.147 -1.293 -0.681 0.480 RESID 156 (E): 0.234 -0.195 -1.247 -0.938 -2.127 -0.073 RESID 157 (S): -3.460 ----- -1.340 0.497 -2.306 0.072 RESID 158 (V): -1.275 0.045 2.060 -0.412 -1.708 -1.205 RESID 159 (D): 6.631 0.271 0.417 0.412 -0.234 0.619 RESID 160 (K): -3.343 -0.097 -2.388 -3.374 -3.519 0.062 RESID 161 (E): -0.417 -0.538 -0.239 -0.125 -7.285 -0.217 RESID 162 (M): 1.259 0.011 1.357 -7.196 -0.449 -0.394 RESID 163 (Q): 0.966 -0.254 -1.069 1.113 -2.263 0.595 RESID 164 (V): -1.195 0.100 -0.731 -2.218 -1.779 -0.114 RESID 165 (L): 3.230 -0.741 -2.860 -0.198 -4.548 -0.082 RESID 166 (V): -2.242 0.230 -0.519 -0.522 -1.604 -1.257 RESID 167 (S): -4.077 ----- 0.001 -1.241 -1.321 0.083 RESID 168 (R): 1.127 -0.355 -2.852 -0.707 -2.060 -1.321 RESID 169 (I): -2.518 0.868 -0.122 -1.057 -0.670 -0.248 RESID 170 (A): -1.218 -0.180 0.229 -0.640 -1.677 -0.250 RESID 171 (A): -2.109 -0.039 1.053 -0.878 -1.719 -0.210 RESID 172 (W): 2.717 0.066 -0.616 -3.038 -2.091 0.486 RESID 173 (M): -2.712 -0.246 -2.167 0.249 -3.842 0.839 RESID 174 (A): 0.934 -0.069 -0.948 -0.410 -1.459 0.170 RESID 175 (T): -0.626 0.033 -2.052 -1.089 -1.036 0.677 RESID 176 (Y): 1.230 -0.322 1.466 1.400 -0.815 0.314 RESID 177 (L): -1.077 -0.240 -0.666 -0.657 -1.089 -0.229 RESID 178 (N): 2.722 -0.367 -0.831 -0.070 -0.535 0.194 RESID 179 (D): -3.327 0.230 0.463 -1.101 -1.952 0.700 RESID 180 (H): -3.179 -0.543 -1.402 -1.407 -3.160 0.283 RESID 181 (L): -3.919 -0.238 -2.166 -1.595 0.639 -1.313 RESID 182 (E): -1.064 -0.215 ----- -0.122 -2.123 0.364 RESID 184 (W): -0.643 ----- 1.078 5.305 -0.272 -0.271 RESID 185 (I): 5.896 -0.043 -0.088 1.186 -2.330 0.434 RESID 186 (Q): -5.554 -0.392 1.376 -0.929 -1.518 0.284 RESID 187 (E): 0.443 -0.251 -0.490 -0.078 -1.579 -0.515 RESID 188 (N): 2.095 -0.291 -2.537 -1.743 -0.433 -1.141 RESID 189 (G): -0.937 ----- 1.304 -2.488 ----- -1.657 RESID 190 (G): 1.639 ----- -1.699 -0.740 ----- 0.464 RESID 191 (W): -4.510 -0.014 0.597 -0.954 -1.108 0.437 RESID 192 (D): -0.089 -0.298 0.555 -0.479 -1.581 0.814 RESID 193 (T): -1.417 0.466 -1.343 -0.979 -0.995 -0.098 RESID 194 (F): 3.061 -0.128 -0.975 1.456 -1.574 -1.347 RESID 195 (V): -0.666 -0.255 -0.089 0.615 -1.420 -0.360 RESID 196 (E): 0.741 -0.213 0.731 0.133 -1.452 -0.604 RESID 197 (L): 0.079 -0.303 1.188 0.032 1.536 0.241 RESID 198 (Y): -3.767 -0.120 -0.160 -1.697 -1.147 -0.312 RESID 199 (G): 4.311 ----- -0.440 -0.133 ----- 0.233 RESID 200 (N): 0.514 0.083 0.440 -0.772 0.702 0.366 RESID 201 (N): 3.597 -0.105 0.612 1.491 -0.980 -0.230 RESID 202 (A): 4.535 -0.184 1.965 0.440 -1.024 -0.058 RESID 203 (A): 3.289 -0.086 0.974 -0.729 -2.445 0.462 RESID 204 (A): 0.200 -0.452 0.645 0.041 -1.453 0.143 RESID 205 (E): 0.977 -0.167 -0.064 -1.571 -1.053 -0.073 RESID 206 (S): 3.371 -0.281 0.759 0.104 -1.090 -0.096 RESID 207 (R): 2.323 -0.237 1.238 -0.088 -2.845 -0.139 RESID 208 (K): 1.090 0.208 0.040 -1.515 -1.781 -0.342 RESID 209 (G): 4.224 ----- -0.764 -0.493 ----- 0.334 RESID 210 (Q): 0.080 0.287 1.434 -4.022 0.132 -0.840 RESID 211 (E): 3.716 -0.299 -0.165 -0.177 -3.611 0.324 DATA CS_STAT_INFO N RMS: 3.013 ppm Count: 202 Average Difference: -0.237 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 211 Average Difference: 0.127 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.337 ppm Count: 190 Average Difference: -0.054 +/- 1.339 ppm DATA CS_STAT_INFO CA RMS: 1.753 ppm Count: 202 Average Difference: 0.798 +/- 1.564 ppm DATA CS_STAT_INFO CB RMS: 2.075 ppm Count: 186 Average Difference: 1.395 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 202 Average Difference: 0.038 +/- 0.561 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): N 117.289 117.289 120.182 -2.893 RESID 2 (H): CA 56.562 56.562 56.009 0.553 RESID 2 (H): CB 38.023 38.023 29.782 8.241 RESID 2 (H): H 7.364 7.364 8.560 -1.196 RESID 4 (M): N 119.272 119.272 119.430 -0.158 RESID 4 (M): HA 4.120 4.120 4.647 -0.527 RESID 4 (M): C 176.438 176.438 176.037 0.401 RESID 4 (M): CA 55.341 55.341 57.506 -2.165 RESID 4 (M): CB 29.313 29.313 33.177 -3.864 RESID 4 (M): H 8.114 8.114 7.750 0.364 RESID 5 (S): N 116.171 116.171 115.235 0.936 RESID 5 (S): HA 4.169 4.169 4.399 -0.230 RESID 5 (S): C 174.320 174.320 176.016 -1.696 RESID 5 (S): CA 57.898 57.898 60.584 -2.686 RESID 5 (S): CB 62.533 62.533 63.391 -0.858 RESID 5 (S): H 8.224 8.224 8.600 -0.376 RESID 6 (Q): N 122.317 122.317 119.813 2.504 RESID 6 (Q): HA 4.224 4.224 4.264 -0.040 RESID 6 (Q): C 176.418 176.418 177.060 -0.642 RESID 6 (Q): CA 55.900 55.900 57.965 -2.065 RESID 6 (Q): CB 28.810 28.810 28.775 0.035 RESID 6 (Q): H 8.333 8.333 8.304 0.029 RESID 7 (S): N 116.584 116.584 116.366 0.218 RESID 7 (S): HA 4.292 4.292 4.027 0.265 RESID 7 (S): C 175.441 175.441 176.168 -0.727 RESID 7 (S): CA 57.681 57.681 61.715 -4.035 RESID 7 (S): CB 61.916 61.916 62.451 -0.535 RESID 7 (S): H 8.221 8.221 7.796 0.425 RESID 8 (N): N 119.382 119.382 118.682 0.700 RESID 8 (N): HA 4.508 4.508 4.616 -0.108 RESID 8 (N): C 177.259 177.259 177.584 -0.325 RESID 8 (N): CA 55.284 55.284 56.162 -0.878 RESID 8 (N): CB 36.664 36.664 38.077 -1.413 RESID 8 (N): H 8.388 8.388 7.750 0.638 RESID 9 (R): N 119.216 119.216 120.334 -1.118 RESID 9 (R): HA 3.865 3.865 4.049 -0.184 RESID 9 (R): C 176.817 176.817 177.706 -0.889 RESID 9 (R): CA 58.879 58.879 59.555 -0.676 RESID 9 (R): CB 31.310 31.310 29.830 1.480 RESID 9 (R): H 7.814 7.814 7.964 -0.150 RESID 10 (E): N 117.009 117.009 119.866 -2.857 RESID 10 (E): HA 3.833 3.833 4.191 -0.358 RESID 10 (E): C 179.475 179.475 178.895 0.580 RESID 10 (E): CA 58.800 58.800 59.381 -0.581 RESID 10 (E): CB 28.993 28.993 29.354 -0.361 RESID 10 (E): H 7.959 7.959 7.745 0.214 RESID 11 (L): N 119.956 119.956 118.450 1.506 RESID 11 (L): HA 4.132 4.132 4.166 -0.034 RESID 11 (L): C 178.096 178.096 179.598 -1.502 RESID 11 (L): CA 57.201 57.201 58.107 -0.906 RESID 11 (L): CB 39.918 39.918 41.751 -1.833 RESID 11 (L): H 7.806 7.806 7.804 0.002 RESID 12 (V): N 117.702 117.702 116.282 1.420 RESID 12 (V): HA 3.667 3.667 4.176 -0.509 RESID 12 (V): C 176.997 176.997 177.602 -0.605 RESID 12 (V): CA 67.088 67.088 65.530 1.558 RESID 12 (V): CB 30.968 30.968 31.141 -0.173 RESID 12 (V): H 7.690 7.690 7.682 0.008 RESID 13 (V): N 116.390 116.390 122.197 -5.807 RESID 13 (V): HA 3.779 3.779 3.588 0.191 RESID 13 (V): C 178.416 178.416 177.690 0.726 RESID 13 (V): CA 65.912 65.912 67.369 -1.457 RESID 13 (V): CB 28.593 28.593 31.362 -2.769 RESID 13 (V): H 8.238 8.238 8.290 -0.052 RESID 14 (D): N 120.318 120.318 119.869 0.449 RESID 14 (D): HA 3.872 3.872 4.538 -0.666 RESID 14 (D): C 177.040 177.040 178.085 -1.045 RESID 14 (D): CA 57.978 57.978 56.965 1.013 RESID 14 (D): CB 42.258 42.258 40.964 1.294 RESID 14 (D): H 7.954 7.954 8.657 -0.703 RESID 15 (F): N 119.817 119.817 120.652 -0.835 RESID 15 (F): HA 4.150 4.150 4.316 -0.166 RESID 15 (F): C 177.876 177.876 177.247 0.629 RESID 15 (F): CA 62.475 62.475 60.664 1.811 RESID 15 (F): CB 38.582 38.582 39.337 -0.755 RESID 15 (F): H 8.293 8.293 7.650 0.643 RESID 16 (L): N 116.294 116.294 120.709 -4.415 RESID 16 (L): HA 3.816 3.816 3.792 0.024 RESID 16 (L): C 175.618 175.618 179.122 -3.504 RESID 16 (L): CA 57.578 57.578 58.010 -0.432 RESID 16 (L): CB 40.340 40.340 41.848 -1.508 RESID 16 (L): H 8.736 8.736 8.843 -0.107 RESID 17 (S): N 113.580 113.580 114.462 -0.882 RESID 17 (S): HA 3.771 3.771 4.109 -0.338 RESID 17 (S): C 176.980 176.980 176.689 0.291 RESID 17 (S): CA 61.654 61.654 61.730 -0.076 RESID 17 (S): CB 60.854 60.854 63.217 -2.363 RESID 17 (S): H 8.352 8.352 8.119 0.233 RESID 18 (Y): N 124.508 124.508 124.865 -0.357 RESID 18 (Y): HA 4.184 4.184 4.328 -0.144 RESID 18 (Y): C 177.996 177.996 177.737 0.259 RESID 18 (Y): CA 59.279 59.279 61.791 -2.512 RESID 18 (Y): CB 36.345 36.345 38.611 -2.266 RESID 18 (Y): H 8.192 8.192 8.669 -0.477 RESID 19 (K): N 119.766 119.766 118.231 1.535 RESID 19 (K): HA 3.742 3.742 3.952 -0.210 RESID 19 (K): C 179.974 179.974 178.461 1.513 RESID 19 (K): CA 56.083 56.083 58.401 -2.318 RESID 19 (K): CB 28.650 28.650 32.219 -3.569 RESID 19 (K): H 8.224 8.224 7.665 0.559 RESID 20 (L): N 118.032 118.032 118.330 -0.298 RESID 20 (L): HA 3.968 3.968 4.232 -0.264 RESID 20 (L): C 179.654 179.654 178.719 0.935 RESID 20 (L): CA 57.978 57.978 57.798 0.180 RESID 20 (L): CB 39.438 39.438 42.127 -2.689 RESID 20 (L): H 8.538 8.538 8.491 0.047 RESID 21 (S): N 117.253 117.253 114.817 2.436 RESID 21 (S): HA 4.292 4.292 4.253 0.039 RESID 21 (S): C 178.356 178.356 176.176 2.180 RESID 21 (S): CA 60.375 60.375 61.526 -1.151 RESID 21 (S): CB 61.836 61.836 62.695 -0.859 RESID 21 (S): H 8.265 8.265 8.476 -0.211 RESID 22 (Q): N 122.555 122.555 119.007 3.548 RESID 22 (Q): HA 3.806 3.806 4.204 -0.398 RESID 22 (Q): C 176.997 176.997 176.675 0.322 RESID 22 (Q): CA 57.578 57.578 57.535 0.043 RESID 22 (Q): CB 27.132 27.132 29.002 -1.870 RESID 22 (Q): H 7.614 7.614 7.602 0.012 RESID 23 (K): N 116.070 116.070 117.413 -1.343 RESID 23 (K): HA 4.238 4.238 4.451 -0.213 RESID 23 (K): C 175.419 175.419 177.550 -2.131 RESID 23 (K): CA 52.943 52.943 56.148 -3.205 RESID 23 (K): CB 31.048 31.048 33.913 -2.865 RESID 23 (K): H 7.149 7.149 7.843 -0.694 RESID 24 (G): N 105.373 105.373 105.816 -0.443 RESID 24 (G): C 173.680 173.680 173.819 -0.139 RESID 24 (G): CA 44.313 44.313 45.056 -0.743 RESID 24 (G): H 7.510 7.510 8.283 -0.773 RESID 25 (Y): N 119.630 119.630 118.940 0.690 RESID 25 (Y): HA 4.447 4.447 4.059 0.388 RESID 25 (Y): C 174.779 174.779 174.277 0.502 RESID 25 (Y): CA 57.761 57.761 58.337 -0.576 RESID 25 (Y): CB 39.301 39.301 36.716 2.585 RESID 25 (Y): H 7.811 7.811 7.340 0.471 RESID 26 (S): N 115.692 115.692 113.787 1.905 RESID 26 (S): HA 4.184 4.184 4.058 0.126 RESID 26 (S): C 173.860 173.860 174.837 -0.977 RESID 26 (S): CA 56.083 56.083 58.097 -2.014 RESID 26 (S): CB 63.275 63.275 62.964 0.311 RESID 26 (S): H 8.465 8.465 7.919 0.546 RESID 27 (W): N 126.635 126.635 122.745 3.890 RESID 27 (W): HA 4.211 4.211 4.371 -0.160 RESID 27 (W): C 176.278 176.278 177.880 -1.602 RESID 27 (W): CA 58.400 58.400 59.274 -0.874 RESID 27 (W): CB 29.210 29.210 29.419 -0.209 RESID 27 (W): H 8.784 8.784 7.881 0.903 RESID 28 (S): N 113.615 113.615 111.313 2.302 RESID 28 (S): HA 4.238 4.238 4.166 0.072 RESID 28 (S): C 177.719 177.719 175.855 1.864 RESID 28 (S): CA 58.640 58.640 60.287 -1.647 RESID 28 (S): CB 61.996 61.996 62.606 -0.610 RESID 28 (S): H 8.060 8.060 8.447 -0.387 RESID 29 (Q): N 119.782 119.782 120.418 -0.636 RESID 29 (Q): HA 4.147 4.147 4.087 0.060 RESID 29 (Q): C 179.435 179.435 178.110 1.325 RESID 29 (Q): CA 56.379 56.379 58.194 -1.815 RESID 29 (Q): CB 27.235 27.235 28.900 -1.665 RESID 29 (Q): H 7.335 7.335 7.577 -0.242 RESID 30 (F): N 114.022 114.022 118.216 -4.194 RESID 30 (F): HA 4.633 4.633 4.460 0.173 RESID 30 (F): C 175.141 175.141 176.603 -1.462 RESID 30 (F): CA 56.163 56.163 59.845 -3.682 RESID 30 (F): CB 37.840 37.840 39.498 -1.658 RESID 30 (F): H 6.758 6.758 7.739 -0.981 RESID 31 (S): N 114.591 114.591 112.932 1.659 RESID 31 (S): HA 4.238 4.238 4.597 -0.359 RESID 31 (S): C 173.660 173.660 174.199 -0.539 RESID 31 (S): CA 57.841 57.841 58.771 -0.930 RESID 31 (S): CB 63.275 63.275 63.169 0.106 RESID 31 (S): H 7.464 7.464 7.873 -0.409 RESID 32 (D): N 122.131 122.131 119.908 2.223 RESID 32 (D): HA 4.466 4.466 4.695 -0.229 RESID 32 (D): C 175.938 175.938 176.363 -0.425 RESID 32 (D): CA 53.446 53.446 54.571 -1.125 RESID 32 (D): CB 39.701 39.701 40.670 -0.969 RESID 32 (D): H 8.223 8.223 7.961 0.262 RESID 33 (V): N 118.757 118.757 119.131 -0.374 RESID 33 (V): HA 3.860 3.860 4.031 -0.171 RESID 33 (V): C 176.001 176.001 176.791 -0.790 RESID 33 (V): CA 61.574 61.574 63.571 -1.997 RESID 33 (V): CB 31.310 31.310 32.469 -1.159 RESID 33 (V): H 7.819 7.819 8.102 -0.283 RESID 34 (E): N 123.761 123.761 116.571 7.190 RESID 34 (E): HA 3.919 3.919 4.360 -0.441 RESID 34 (E): C 176.340 176.340 175.080 1.260 RESID 34 (E): CA 55.523 55.523 56.426 -0.903 RESID 34 (E): CB 28.993 28.993 30.856 -1.863 RESID 34 (E): H 8.310 8.310 8.312 -0.002 RESID 35 (E): N 121.432 121.432 119.860 1.572 RESID 35 (E): HA 4.224 4.224 4.088 0.136 RESID 35 (E): C 175.838 175.838 175.101 0.737 RESID 35 (E): CA 56.163 56.163 56.721 -0.558 RESID 35 (E): CB 28.913 28.913 29.337 -0.424 RESID 35 (E): H 8.026 8.026 8.574 -0.548 RESID 36 (N): N 119.135 119.135 120.891 -1.756 RESID 36 (N): HA 4.481 4.481 4.795 -0.314 RESID 36 (N): C 174.719 174.719 174.870 -0.151 RESID 36 (N): CA 52.704 52.704 54.201 -1.497 RESID 36 (N): CB 37.680 37.680 39.669 -1.989 RESID 36 (N): H 8.364 8.364 8.461 -0.097 RESID 37 (R): N 121.686 121.686 118.192 3.494 RESID 37 (R): HA 4.410 4.410 4.580 -0.170 RESID 37 (R): C 176.158 176.158 175.247 0.911 RESID 37 (R): CA 55.261 55.261 55.566 -0.305 RESID 37 (R): CB 29.290 29.290 32.622 -3.332 RESID 37 (R): H 8.192 8.192 8.130 0.062 RESID 38 (T): N 115.736 115.736 116.063 -0.327 RESID 38 (T): HA 4.206 4.206 4.572 -0.366 RESID 38 (T): C 174.120 174.120 173.564 0.556 RESID 38 (T): CA 61.254 61.254 61.430 -0.176 RESID 38 (T): CB 68.686 68.686 69.795 -1.109 RESID 38 (T): H 8.167 8.167 8.520 -0.353 RESID 39 (E): N 123.072 123.072 119.095 3.977 RESID 39 (E): HA 4.103 4.103 4.163 -0.060 RESID 39 (E): C 175.359 175.359 174.975 0.384 RESID 39 (E): CA 55.341 55.341 56.757 -1.416 RESID 39 (E): CB 29.050 29.050 29.888 -0.838 RESID 39 (E): H 8.292 8.292 7.939 0.353 RESID 40 (A): N 126.162 126.162 123.450 2.712 RESID 40 (A): HA 4.169 4.169 4.660 -0.491 RESID 40 (A): CA 49.587 49.587 50.231 -0.644 RESID 40 (A): CB 16.824 16.824 19.377 -2.553 RESID 40 (A): H 8.253 8.253 8.323 -0.070 RESID 42 (E): N 121.009 121.009 116.675 4.334 RESID 42 (E): HA 4.049 4.049 4.417 -0.368 RESID 42 (E): C 176.857 176.857 174.667 2.190 RESID 42 (E): CA 56.322 56.322 56.212 0.111 RESID 42 (E): CB 29.233 29.233 30.864 -1.631 RESID 42 (E): H 8.447 8.447 7.941 0.506 RESID 43 (G): N 110.039 110.039 108.685 1.354 RESID 43 (G): C 174.180 174.180 174.056 0.124 RESID 43 (G): CA 44.496 44.496 45.332 -0.836 RESID 43 (G): H 8.406 8.406 8.407 -0.001 RESID 44 (T): N 113.014 113.014 116.392 -3.378 RESID 44 (T): HA 4.130 4.130 4.355 -0.225 RESID 44 (T): C 174.599 174.599 174.334 0.265 RESID 44 (T): CA 61.174 61.174 61.602 -0.428 RESID 44 (T): CB 68.766 68.766 69.038 -0.272 RESID 44 (T): H 7.952 7.952 8.240 -0.288 RESID 45 (E): N 122.904 122.904 120.495 2.409 RESID 45 (E): HA 4.157 4.157 4.134 0.023 RESID 45 (E): C 177.119 177.119 175.205 1.914 RESID 45 (E): CA 56.140 56.140 56.809 -0.669 RESID 45 (E): CB 28.571 28.571 29.272 -0.701 RESID 45 (E): H 8.524 8.524 8.240 0.284 RESID 46 (S): N 115.236 115.236 115.271 -0.035 RESID 46 (S): HA 4.120 4.120 4.366 -0.246 RESID 46 (S): C 176.320 176.320 175.546 0.774 RESID 46 (S): CA 58.240 58.240 58.689 -0.449 RESID 46 (S): CB 62.236 62.236 63.346 -1.111 RESID 46 (S): H 8.053 8.053 8.418 -0.365 RESID 47 (E): N 122.899 122.899 122.401 0.498 RESID 47 (E): C 177.319 177.319 175.424 1.895 RESID 47 (E): CA 56.882 56.882 55.277 1.605 RESID 47 (E): CB 27.155 27.155 28.476 -1.321 RESID 47 (E): H 8.455 8.455 8.160 0.295 RESID 48 (M): N 119.852 119.852 118.789 1.063 RESID 48 (M): HA 4.076 4.076 4.182 -0.106 RESID 48 (M): C 176.280 176.280 176.218 0.062 RESID 48 (M): CA 55.204 55.204 56.141 -0.937 RESID 48 (M): CB 28.993 28.993 31.741 -2.748 RESID 48 (M): H 8.112 8.112 7.861 0.251 RESID 49 (E): N 121.542 121.542 121.063 0.479 RESID 49 (E): HA 4.049 4.049 4.415 -0.366 RESID 49 (E): C 175.978 175.978 176.447 -0.469 RESID 49 (E): CA 55.843 55.843 56.664 -0.821 RESID 49 (E): CB 28.970 28.970 30.447 -1.477 RESID 49 (E): H 8.318 8.318 8.742 -0.424 RESID 50 (T): N 117.711 117.711 112.603 5.108 RESID 50 (T): HA 4.400 4.400 4.835 -0.435 RESID 50 (T): CA 58.959 58.959 58.144 0.815 RESID 50 (T): CB 68.606 68.606 70.497 -1.891 RESID 50 (T): H 8.161 8.161 7.515 0.646 RESID 52 (S): N 115.578 115.578 114.081 1.497 RESID 52 (S): HA 4.206 4.206 4.100 0.106 RESID 52 (S): C 174.200 174.200 173.954 0.246 RESID 52 (S): CA 57.818 57.818 58.598 -0.780 RESID 52 (S): CB 62.613 62.613 62.385 0.228 RESID 52 (S): H 8.273 8.273 8.528 -0.255 RESID 53 (A): N 125.481 125.481 117.949 7.532 RESID 53 (A): HA 4.130 4.130 4.023 0.107 RESID 53 (A): C 177.676 177.676 177.886 -0.210 RESID 53 (A): CA 51.665 51.665 53.870 -2.205 RESID 53 (A): CB 17.783 17.783 17.228 0.555 RESID 53 (A): H 8.198 8.198 8.122 0.076 RESID 54 (I): N 118.559 118.559 114.045 4.514 RESID 54 (I): HA 4.002 4.002 4.333 -0.331 RESID 54 (I): C 175.861 175.861 176.722 -0.861 RESID 54 (I): CA 61.494 61.494 62.287 -0.793 RESID 54 (I): CB 37.304 37.304 39.083 -1.779 RESID 54 (I): H 7.931 7.931 8.249 -0.318 RESID 55 (N): N 121.305 121.305 116.986 4.319 RESID 55 (N): HA 4.603 4.603 4.913 -0.310 RESID 55 (N): C 175.159 175.159 176.314 -1.155 RESID 55 (N): CA 52.646 52.646 53.876 -1.230 RESID 55 (N): CB 37.783 37.783 40.145 -2.362 RESID 55 (N): H 8.354 8.354 8.081 0.273 RESID 56 (G): N 108.575 108.575 109.230 -0.655 RESID 56 (G): C 173.083 173.083 175.448 -2.365 RESID 56 (G): CA 44.393 44.393 46.841 -2.448 RESID 56 (G): H 8.135 8.135 7.852 0.283 RESID 57 (N): N 118.964 118.964 118.970 -0.006 RESID 57 (N): HA 4.577 4.577 4.667 -0.090 RESID 57 (N): CA 50.249 50.249 56.821 -6.572 RESID 57 (N): CB 36.824 36.824 37.037 -0.213 RESID 57 (N): H 8.023 8.023 8.605 -0.582 RESID 59 (S): N 114.705 114.705 114.904 -0.199 RESID 59 (S): HA 4.130 4.130 4.560 -0.430 RESID 59 (S): C 174.182 174.182 174.385 -0.203 RESID 59 (S): CA 58.217 58.217 56.691 1.526 RESID 59 (S): CB 62.133 62.133 63.821 -1.688 RESID 59 (S): H 8.199 8.199 8.072 0.127 RESID 60 (W): N 121.696 121.696 123.026 -1.330 RESID 60 (W): HA 4.174 4.174 4.638 -0.464 RESID 60 (W): C 177.557 177.557 176.426 1.131 RESID 60 (W): CA 56.482 56.482 59.603 -3.121 RESID 60 (W): CB 28.274 28.274 28.776 -0.502 RESID 60 (W): H 7.732 7.732 8.285 -0.553 RESID 61 (H): N 126.461 126.461 117.685 8.776 RESID 61 (H): HA 4.094 4.094 4.483 -0.389 RESID 61 (H): C 177.557 177.557 175.345 2.212 RESID 61 (H): CA 56.379 56.379 55.595 0.784 RESID 61 (H): CB 30.032 30.032 30.112 -0.080 RESID 61 (H): H 7.869 7.869 7.013 0.856 RESID 62 (L): N 122.899 122.899 118.687 4.212 RESID 62 (L): HA 4.262 4.262 3.941 0.321 RESID 62 (L): C 176.717 176.717 175.000 1.717 RESID 62 (L): CA 53.982 53.982 55.227 -1.245 RESID 62 (L): CB 40.477 40.477 41.492 -1.015 RESID 62 (L): H 7.804 7.804 7.867 -0.063 RESID 63 (A): N 123.773 123.773 120.698 3.075 RESID 63 (A): HA 4.049 4.049 4.169 -0.120 RESID 63 (A): C 179.954 179.954 176.073 3.881 RESID 63 (A): CA 51.448 51.448 52.372 -0.924 RESID 63 (A): CB 17.383 17.383 18.418 -1.035 RESID 63 (A): H 8.087 8.087 7.796 0.291 RESID 64 (D): N 118.510 118.510 123.500 -4.990 RESID 64 (D): HA 4.080 4.080 4.738 -0.658 RESID 64 (D): C 175.601 175.601 175.900 -0.299 RESID 64 (D): CA 53.366 53.366 55.231 -1.865 RESID 64 (D): CB 39.941 39.941 41.793 -1.852 RESID 64 (D): H 8.091 8.091 8.813 -0.722 RESID 65 (S): N 116.189 116.189 113.675 2.514 RESID 65 (S): HA 4.576 4.576 4.667 -0.091 RESID 65 (S): CA 55.443 55.443 56.665 -1.222 RESID 65 (S): CB 62.396 62.396 64.865 -2.469 RESID 65 (S): H 7.978 7.978 7.772 0.206 RESID 67 (A): N 123.399 123.399 124.167 -0.768 RESID 67 (A): HA 4.200 4.200 4.402 -0.202 RESID 67 (A): C 177.579 177.579 176.110 1.469 RESID 67 (A): CA 51.528 51.528 52.197 -0.669 RESID 67 (A): CB 17.566 17.566 18.456 -0.890 RESID 67 (A): H 8.173 8.173 7.937 0.236 RESID 68 (V): N 118.835 118.835 116.311 2.524 RESID 68 (V): HA 3.798 3.798 4.397 -0.599 RESID 68 (V): CA 61.037 61.037 62.126 -1.089 RESID 68 (V): CB 31.310 31.310 32.450 -1.140 RESID 68 (V): H 7.927 7.927 7.838 0.089 RESID 69 (N): N 121.197 121.197 122.981 -1.784 RESID 69 (N): HA 4.026 4.026 4.852 -0.826 RESID 69 (N): C 175.399 175.399 174.387 1.012 RESID 69 (N): CA 52.726 52.726 53.511 -0.785 RESID 69 (N): CB 37.783 37.783 39.745 -1.962 RESID 69 (N): H 8.353 8.353 8.580 -0.227 RESID 70 (G): N 109.223 109.223 111.182 -1.959 RESID 70 (G): C 177.057 177.057 172.761 4.296 RESID 70 (G): CA 44.553 44.553 45.237 -0.684 RESID 70 (G): H 8.248 8.248 8.181 0.067 RESID 71 (A): N 123.297 123.297 124.617 -1.320 RESID 71 (A): HA 4.187 4.187 4.835 -0.648 RESID 71 (A): C 175.459 175.459 175.378 0.081 RESID 71 (A): CA 51.767 51.767 52.179 -0.412 RESID 71 (A): CB 17.543 17.543 20.365 -2.822 RESID 71 (A): H 8.065 8.065 8.038 0.027 RESID 72 (T): N 112.143 112.143 113.864 -1.721 RESID 72 (T): HA 4.228 4.228 4.908 -0.680 RESID 72 (T): C 174.999 174.999 174.587 0.412 RESID 72 (T): CA 61.094 61.094 61.488 -0.394 RESID 72 (T): CB 68.766 68.766 70.690 -1.924 RESID 72 (T): H 8.024 8.024 8.988 -0.964 RESID 73 (G): N 110.365 110.365 108.816 1.549 RESID 73 (G): C 177.297 177.297 173.162 4.135 RESID 73 (G): CA 44.473 44.473 45.622 -1.149 RESID 73 (G): H 8.235 8.235 8.550 -0.315 RESID 74 (H): N 117.513 117.513 117.299 0.214 RESID 74 (H): HA 3.771 3.771 4.577 -0.806 RESID 74 (H): C 177.539 177.539 175.334 2.205 RESID 74 (H): CA 58.959 58.959 55.707 3.252 RESID 74 (H): CB 27.155 27.155 30.759 -3.604 RESID 74 (H): H 7.853 7.853 8.070 -0.217 RESID 75 (S): N 116.469 116.469 115.128 1.341 RESID 75 (S): HA 4.184 4.184 4.195 -0.011 RESID 75 (S): C 174.442 174.442 174.472 -0.030 RESID 75 (S): CA 59.998 59.998 58.483 1.515 RESID 75 (S): CB 62.156 62.156 62.852 -0.696 RESID 75 (S): H 8.171 8.171 8.686 -0.515 RESID 76 (S): N 117.508 117.508 114.579 2.929 RESID 76 (S): HA 4.400 4.400 4.525 -0.125 RESID 76 (S): C 176.360 176.360 174.627 1.733 RESID 76 (S): CA 60.398 60.398 57.790 2.608 RESID 76 (S): CB 61.676 61.676 63.608 -1.932 RESID 76 (S): H 8.267 8.267 8.286 -0.019 RESID 77 (S): N 116.826 116.826 117.579 -0.753 RESID 77 (S): HA 4.428 4.428 4.476 -0.048 RESID 77 (S): C 174.420 174.420 173.653 0.767 RESID 77 (S): CA 58.160 58.160 59.014 -0.854 RESID 77 (S): CB 62.156 62.156 63.832 -1.676 RESID 77 (S): H 8.221 8.221 8.047 0.174 RESID 78 (L): N 123.344 123.344 124.630 -1.286 RESID 78 (L): HA 4.187 4.187 4.728 -0.541 RESID 78 (L): C 176.960 176.960 175.008 1.952 RESID 78 (L): CA 54.484 54.484 54.710 -0.226 RESID 78 (L): CB 40.877 40.877 45.007 -4.130 RESID 78 (L): H 8.124 8.124 8.249 -0.125 RESID 79 (D): N 120.233 120.233 119.122 1.111 RESID 79 (D): HA 4.187 4.187 4.863 -0.676 RESID 79 (D): C 175.698 175.698 174.497 1.201 RESID 79 (D): CA 53.685 53.685 53.774 -0.089 RESID 79 (D): CB 40.260 40.260 43.139 -2.879 RESID 79 (D): H 8.085 8.085 8.374 -0.289 RESID 80 (A): N 124.162 124.162 123.906 0.256 RESID 80 (A): HA 4.243 4.243 4.577 -0.334 RESID 80 (A): C 174.240 174.240 175.439 -1.199 RESID 80 (A): CA 51.745 51.745 51.956 -0.211 RESID 80 (A): CB 17.783 17.783 20.850 -3.067 RESID 80 (A): H 8.021 8.021 8.204 -0.183 RESID 81 (R): N 118.969 118.969 120.516 -1.547 RESID 81 (R): HA 3.784 3.784 4.475 -0.691 RESID 81 (R): C 175.961 175.961 174.501 1.460 RESID 81 (R): CA 60.398 60.398 56.522 3.876 RESID 81 (R): CB 31.390 31.390 31.267 0.123 RESID 81 (R): H 7.982 7.982 8.555 -0.573 RESID 82 (E): N 121.244 121.244 125.577 -4.333 RESID 82 (E): HA 4.133 4.133 4.515 -0.382 RESID 82 (E): C 175.858 175.858 173.627 2.231 RESID 82 (E): CA 55.843 55.843 56.656 -0.813 RESID 82 (E): CB 28.993 28.993 32.246 -3.253 RESID 82 (E): H 8.269 8.269 8.791 -0.522 RESID 83 (V): N 122.640 122.640 121.131 1.509 RESID 83 (V): HA 4.076 4.076 4.378 -0.302 RESID 83 (V): C 176.340 176.340 173.861 2.479 RESID 83 (V): CA 61.197 61.197 61.516 -0.319 RESID 83 (V): CB 29.392 29.392 33.838 -4.446 RESID 83 (V): H 8.659 8.659 8.185 0.474 RESID 84 (I): N 125.570 125.570 127.484 -1.914 RESID 84 (I): HA 3.953 3.953 4.602 -0.649 RESID 84 (I): CA 57.738 57.738 58.315 -0.577 RESID 84 (I): CB 37.121 37.121 39.078 -1.957 RESID 84 (I): H 8.296 8.296 8.282 0.014 RESID 86 (M): N 121.775 121.775 117.142 4.633 RESID 86 (M): HA 4.130 4.130 4.236 -0.106 RESID 86 (M): C 174.882 174.882 177.880 -2.998 RESID 86 (M): CA 55.580 55.580 57.356 -1.776 RESID 86 (M): CB 28.890 28.890 32.197 -3.307 RESID 86 (M): H 8.269 8.269 8.039 0.230 RESID 87 (A): N 124.741 124.741 119.696 5.045 RESID 87 (A): HA 4.160 4.160 4.216 -0.056 RESID 87 (A): CA 49.850 49.850 52.164 -2.314 RESID 87 (A): CB 17.566 17.566 19.038 -1.472 RESID 87 (A): H 8.091 8.091 7.778 0.313 RESID 88 (A): N 121.374 121.374 119.614 1.760 RESID 88 (A): HA 4.150 4.150 4.021 0.129 RESID 88 (A): C 180.916 180.916 177.500 3.416 RESID 88 (A): CA 52.407 52.407 52.384 0.023 RESID 88 (A): CB 17.463 17.463 18.243 -0.780 RESID 88 (A): H 7.953 7.953 7.578 0.375 RESID 89 (V): N 119.344 119.344 120.760 -1.416 RESID 89 (V): HA 3.999 3.999 3.791 0.208 RESID 89 (V): C 176.857 176.857 177.790 -0.933 RESID 89 (V): CA 61.836 61.836 65.622 -3.786 RESID 89 (V): CB 31.071 31.071 31.315 -0.244 RESID 89 (V): H 8.157 8.157 8.697 -0.540 RESID 90 (K): N 121.264 121.264 117.338 3.926 RESID 90 (K): HA 4.147 4.147 4.437 -0.290 RESID 90 (K): C 175.099 175.099 177.584 -2.485 RESID 90 (K): CA 56.083 56.083 58.831 -2.748 RESID 90 (K): CB 28.913 28.913 31.954 -3.041 RESID 90 (K): H 8.521 8.521 8.422 0.099 RESID 91 (Q): N 115.895 115.895 116.635 -0.740 RESID 91 (Q): HA 4.214 4.214 4.385 -0.171 RESID 91 (Q): C 173.740 173.740 177.451 -3.711 RESID 91 (Q): CA 57.921 57.921 56.882 1.039 RESID 91 (Q): CB 27.235 27.235 30.500 -3.264 RESID 91 (Q): H 7.979 7.979 7.483 0.496 RESID 92 (A): N 119.501 119.501 124.937 -5.436 RESID 92 (A): HA 3.999 3.999 4.091 -0.092 RESID 92 (A): C 179.537 179.537 178.876 0.661 RESID 92 (A): CA 54.245 54.245 55.662 -1.417 RESID 92 (A): CB 16.767 16.767 18.477 -1.710 RESID 92 (A): H 7.669 7.669 8.587 -0.918 RESID 93 (L): N 120.335 120.335 119.615 0.720 RESID 93 (L): HA 4.103 4.103 3.952 0.151 RESID 93 (L): C 179.075 179.075 178.673 0.402 RESID 93 (L): CA 57.921 57.921 57.123 0.798 RESID 93 (L): CB 40.557 40.557 41.981 -1.425 RESID 93 (L): H 8.563 8.563 8.311 0.252 RESID 94 (R): N 118.445 118.445 119.895 -1.450 RESID 94 (R): HA 4.057 4.057 4.064 -0.007 RESID 94 (R): C 178.396 178.396 178.081 0.315 RESID 94 (R): CA 59.736 59.736 59.609 0.127 RESID 94 (R): CB 28.091 28.091 29.738 -1.647 RESID 94 (R): H 8.052 8.052 7.916 0.136 RESID 95 (E): N 115.889 115.889 119.358 -3.469 RESID 95 (E): HA 3.968 3.968 4.143 -0.175 RESID 95 (E): C 179.794 179.794 178.585 1.209 RESID 95 (E): CA 58.217 58.217 59.288 -1.071 RESID 95 (E): CB 28.091 28.091 29.742 -1.651 RESID 95 (E): H 7.747 7.747 8.159 -0.412 RESID 96 (A): N 122.893 122.893 121.036 1.857 RESID 96 (A): HA 3.972 3.972 4.135 -0.163 RESID 96 (A): C 181.473 181.473 179.618 1.855 RESID 96 (A): CA 54.302 54.302 54.558 -0.256 RESID 96 (A): CB 17.703 17.703 18.532 -0.829 RESID 96 (A): H 8.838 8.838 8.217 0.621 RESID 97 (G): N 108.575 108.575 105.300 3.275 RESID 97 (G): C 174.999 174.999 175.763 -0.764 RESID 97 (G): CA 45.991 45.991 46.545 -0.554 RESID 97 (G): H 9.110 9.110 8.285 0.825 RESID 98 (D): N 122.205 122.205 122.174 0.031 RESID 98 (D): HA 4.265 4.265 4.427 -0.162 RESID 98 (D): C 178.715 178.715 178.465 0.250 RESID 98 (D): CA 57.019 57.019 56.859 0.160 RESID 98 (D): CB 38.479 38.479 40.126 -1.647 RESID 98 (D): H 8.110 8.110 8.277 -0.167 RESID 99 (E): N 120.012 120.012 118.620 1.392 RESID 99 (E): HA 4.169 4.169 4.130 0.039 RESID 99 (E): C 177.259 177.259 177.221 0.038 RESID 99 (E): CA 55.044 55.044 58.831 -3.787 RESID 99 (E): CB 28.491 28.491 29.789 -1.298 RESID 99 (E): H 8.116 8.116 7.859 0.257 RESID 100 (F): N 120.345 120.345 112.423 7.922 RESID 100 (F): HA 4.080 4.080 4.970 -0.890 RESID 100 (F): C 178.618 178.618 176.664 1.954 RESID 100 (F): CA 56.802 56.802 57.741 -0.939 RESID 100 (F): CB 32.908 32.908 40.947 -8.039 RESID 100 (F): H 8.511 8.511 7.518 0.993 RESID 101 (E): N 117.432 117.432 121.183 -3.751 RESID 101 (E): HA 3.838 3.838 3.759 0.079 RESID 101 (E): C 177.339 177.339 178.382 -1.043 RESID 101 (E): CA 57.601 57.601 59.038 -1.437 RESID 101 (E): CB 28.593 28.593 30.077 -1.484 RESID 101 (E): H 7.999 7.999 7.810 0.189 RESID 102 (L): N 116.750 116.750 120.004 -3.254 RESID 102 (L): HA 4.013 4.013 4.274 -0.261 RESID 102 (L): CA 56.083 56.083 55.785 0.298 RESID 102 (L): CB 39.781 39.781 41.102 -1.321 RESID 102 (L): H 7.370 7.370 7.831 -0.461 RESID 103 (R): N 115.832 115.832 119.876 -4.044 RESID 103 (R): HA 4.238 4.238 3.994 0.244 RESID 103 (R): C 176.937 176.937 176.665 0.272 RESID 103 (R): CA 58.217 58.217 58.853 -0.636 RESID 103 (R): CB 31.150 31.150 29.901 1.249 RESID 103 (R): H 7.456 7.456 7.952 -0.496 RESID 104 (Y): N 119.040 119.040 116.262 2.778 RESID 104 (Y): C 174.962 174.962 174.001 0.961 RESID 104 (Y): CA 55.204 55.204 56.869 -1.665 RESID 104 (Y): CB 35.466 35.466 39.483 -4.017 RESID 104 (Y): H 7.913 7.913 7.630 0.283 RESID 105 (R): N 119.463 119.463 118.393 1.070 RESID 105 (R): HA 3.760 3.760 4.015 -0.255 RESID 105 (R): C 175.778 175.778 175.614 0.164 RESID 105 (R): CA 57.921 57.921 56.522 1.399 RESID 105 (R): CB 27.794 27.794 28.105 -0.311 RESID 105 (R): H 7.262 7.262 8.025 -0.763 RESID 106 (R): N 118.980 118.980 121.952 -2.972 RESID 106 (R): HA 4.022 4.022 4.465 -0.443 RESID 106 (R): C 177.257 177.257 176.849 0.408 RESID 106 (R): CA 52.943 52.943 56.154 -3.211 RESID 106 (R): CB 27.554 27.554 29.767 -2.213 RESID 106 (R): H 8.446 8.446 8.506 -0.060 RESID 107 (A): N 121.800 121.800 123.246 -1.446 RESID 107 (A): HA 3.986 3.986 3.970 0.016 RESID 107 (A): C 175.701 175.701 176.315 -0.614 RESID 107 (A): CA 54.644 54.644 53.645 0.999 RESID 107 (A): CB 17.063 17.063 18.942 -1.879 RESID 107 (A): H 7.809 7.809 8.277 -0.468 RESID 108 (F): N 121.709 121.709 113.281 8.428 RESID 108 (F): HA 4.076 4.076 4.647 -0.571 RESID 108 (F): C 174.982 174.982 173.747 1.235 RESID 108 (F): CA 57.042 57.042 57.281 -0.239 RESID 108 (F): CB 39.838 39.838 42.309 -2.471 RESID 108 (F): H 8.402 8.402 7.765 0.637 RESID 109 (S): N 114.597 114.597 115.374 -0.777 RESID 109 (S): HA 4.280 4.280 5.218 -0.938 RESID 109 (S): C 175.421 175.421 175.055 0.366 RESID 109 (S): CA 55.044 55.044 56.292 -1.248 RESID 109 (S): H 7.816 7.816 8.609 -0.793 RESID 110 (D): N 119.945 119.945 122.240 -2.295 RESID 110 (D): HA 4.469 4.469 4.694 -0.225 RESID 110 (D): C 178.196 178.196 177.513 0.683 RESID 110 (D): CA 55.980 55.980 56.257 -0.277 RESID 110 (D): CB 37.840 37.840 41.005 -3.165 RESID 110 (D): H 8.390 8.390 8.974 -0.584 RESID 111 (L): N 120.751 120.751 120.242 0.509 RESID 111 (L): HA 3.914 3.914 3.978 -0.064 RESID 111 (L): C 177.157 177.157 177.955 -0.798 RESID 111 (L): CA 57.099 57.099 57.604 -0.505 RESID 111 (L): CB 40.797 40.797 41.427 -0.630 RESID 111 (L): H 7.757 7.757 8.114 -0.357 RESID 112 (T): N 109.408 109.408 113.873 -4.465 RESID 112 (T): HA 4.113 4.113 4.371 -0.258 RESID 112 (T): C 177.157 177.157 177.094 0.063 RESID 112 (T): CA 64.690 64.690 67.334 -2.644 RESID 112 (T): CB 67.407 67.407 68.686 -1.279 RESID 112 (T): H 8.330 8.330 8.171 0.159 RESID 113 (S): N 115.882 115.882 115.752 0.130 RESID 113 (S): HA 4.157 4.157 4.366 -0.209 RESID 113 (S): C 175.319 175.319 175.643 -0.324 RESID 113 (S): CA 59.736 59.736 59.907 -0.171 RESID 113 (S): CB 62.213 62.213 62.930 -0.717 RESID 113 (S): H 7.634 7.634 7.900 -0.266 RESID 114 (Q): N 118.527 118.527 121.049 -2.522 RESID 114 (Q): HA 3.914 3.914 4.139 -0.225 RESID 114 (Q): C 175.978 175.978 177.614 -1.636 RESID 114 (Q): CA 56.459 56.459 58.370 -1.911 RESID 114 (Q): CB 28.011 28.011 28.962 -0.951 RESID 114 (Q): H 7.624 7.624 8.022 -0.398 RESID 115 (L): N 118.246 118.246 112.575 5.671 RESID 115 (L): HA 3.919 3.919 4.691 -0.772 RESID 115 (L): C 176.198 176.198 177.518 -1.320 RESID 115 (L): CA 54.804 54.804 55.350 -0.546 RESID 115 (L): CB 42.555 42.555 43.637 -1.082 RESID 115 (L): H 7.401 7.401 7.643 -0.242 RESID 116 (H): N 119.870 119.870 117.722 2.148 RESID 116 (H): HA 4.174 4.174 4.263 -0.089 RESID 116 (H): C 174.122 174.122 175.658 -1.536 RESID 116 (H): CA 56.379 56.379 58.850 -2.471 RESID 116 (H): CB 28.251 28.251 29.657 -1.406 RESID 116 (H): H 8.156 8.156 7.661 0.495 RESID 117 (I): N 122.249 122.249 119.099 3.150 RESID 117 (I): HA 4.013 4.013 4.006 0.007 RESID 117 (I): C 175.998 175.998 174.810 1.188 RESID 117 (I): CA 60.717 60.717 62.921 -2.204 RESID 117 (I): CB 37.224 37.224 38.535 -1.312 RESID 117 (I): H 8.660 8.660 8.234 0.426 RESID 118 (T): N 115.162 115.162 117.744 -2.582 RESID 118 (T): HA 4.173 4.173 4.859 -0.686 RESID 118 (T): CA 57.921 57.921 58.779 -0.858 RESID 118 (T): CB 63.434 63.434 71.049 -7.615 RESID 118 (T): H 8.261 8.261 7.976 0.285 RESID 120 (G): N 109.554 109.554 105.587 3.967 RESID 120 (G): C 179.814 179.814 175.202 4.612 RESID 120 (G): CA 44.393 44.393 45.671 -1.278 RESID 120 (G): H 8.425 8.425 8.145 0.281 RESID 121 (T): N 113.221 113.221 117.697 -4.476 RESID 121 (T): HA 4.173 4.173 4.573 -0.400 RESID 121 (T): C 178.096 178.096 175.103 2.993 RESID 121 (T): CA 58.777 58.777 60.778 -2.001 RESID 121 (T): CB 63.994 63.994 68.350 -4.356 RESID 121 (T): H 7.823 7.823 8.110 -0.287 RESID 122 (A): N 121.987 121.987 124.905 -2.918 RESID 122 (A): HA 4.026 4.026 4.229 -0.203 RESID 122 (A): C 177.397 177.397 178.234 -0.837 RESID 122 (A): CA 52.624 52.624 54.347 -1.723 RESID 122 (A): CB 18.525 18.525 18.460 0.065 RESID 122 (A): H 7.953 7.953 7.628 0.325 RESID 123 (Y): N 120.998 120.998 120.002 0.996 RESID 123 (Y): HA 4.670 4.670 3.664 1.006 RESID 123 (Y): C 176.060 176.060 176.652 -0.592 RESID 123 (Y): CA 60.055 60.055 61.425 -1.370 RESID 123 (Y): CB 36.482 36.482 37.629 -1.147 RESID 123 (Y): H 8.743 8.743 8.418 0.325 RESID 124 (Q): N 115.100 115.100 118.467 -3.367 RESID 124 (Q): HA 3.838 3.838 3.779 0.059 RESID 124 (Q): C 178.098 178.098 178.045 0.053 RESID 124 (Q): CA 58.640 58.640 58.444 0.196 RESID 124 (Q): CB 26.516 26.516 27.533 -1.017 RESID 124 (Q): H 8.449 8.449 8.220 0.229 RESID 125 (S): N 114.084 114.084 117.617 -3.533 RESID 125 (S): HA 4.106 4.106 4.341 -0.235 RESID 125 (S): C 179.557 179.557 176.438 3.119 RESID 125 (S): CA 61.357 61.357 61.982 -0.625 RESID 125 (S): CB 61.357 61.357 63.212 -1.855 RESID 125 (S): H 7.258 7.258 7.418 -0.160 RESID 126 (F): N 113.299 113.299 122.727 -9.428 RESID 126 (F): HA 4.455 4.455 4.387 0.068 RESID 126 (F): C 174.879 174.879 177.253 -2.374 RESID 126 (F): CA 61.117 61.117 60.997 0.120 RESID 126 (F): CB 37.703 37.703 39.516 -1.813 RESID 126 (F): H 6.608 6.608 8.673 -2.065 RESID 127 (E): N 119.452 119.452 118.531 0.921 RESID 127 (E): HA 3.704 3.704 3.797 -0.093 RESID 127 (E): C 176.857 176.857 178.695 -1.838 RESID 127 (E): CA 58.058 58.058 59.727 -1.669 RESID 127 (E): CB 28.890 28.890 29.066 -0.176 RESID 127 (E): H 8.552 8.552 8.608 -0.056 RESID 128 (Q): N 114.660 114.660 118.835 -4.175 RESID 128 (Q): HA 3.760 3.760 4.039 -0.279 RESID 128 (Q): C 178.356 178.356 178.370 -0.014 RESID 128 (Q): CA 58.080 58.080 58.917 -0.837 RESID 128 (Q): CB 26.995 26.995 28.737 -1.742 RESID 128 (Q): H 7.508 7.508 7.579 -0.071 RESID 129 (V): N 118.145 118.145 117.103 1.042 RESID 129 (V): HA 3.593 3.593 3.663 -0.070 RESID 129 (V): C 177.756 177.756 177.992 -0.236 RESID 129 (V): CA 65.090 65.090 65.927 -0.837 RESID 129 (V): CB 30.249 30.249 30.569 -0.320 RESID 129 (V): H 7.031 7.031 7.626 -0.595 RESID 130 (V): N 119.575 119.575 120.191 -0.616 RESID 130 (V): HA 3.742 3.742 3.081 0.661 RESID 130 (V): C 177.559 177.559 177.298 0.261 RESID 130 (V): CA 59.096 59.096 66.560 -7.464 RESID 130 (V): CB 29.472 29.472 30.489 -1.017 RESID 130 (V): H 7.848 7.848 7.428 0.420 RESID 131 (N): N 117.238 117.238 118.727 -1.489 RESID 131 (N): HA 4.187 4.187 4.397 -0.210 RESID 131 (N): C 178.775 178.775 177.409 1.366 RESID 131 (N): CA 54.644 54.644 56.730 -2.086 RESID 131 (N): CB 36.265 36.265 38.602 -2.337 RESID 131 (N): H 8.375 8.375 8.481 -0.106 RESID 132 (E): N 118.509 118.509 120.649 -2.140 RESID 132 (E): HA 3.806 3.806 4.133 -0.327 RESID 132 (E): C 179.097 179.097 178.924 0.173 RESID 132 (E): CA 57.978 57.978 59.199 -1.220 RESID 132 (E): CB 27.372 27.372 29.724 -2.352 RESID 132 (E): H 7.244 7.244 7.839 -0.595 RESID 133 (L): N 120.883 120.883 119.168 1.715 RESID 133 (L): HA 3.878 3.878 4.025 -0.147 RESID 133 (L): C 178.016 178.016 178.853 -0.837 RESID 133 (L): CA 56.802 56.802 57.172 -0.370 RESID 133 (L): CB 39.781 39.781 42.073 -2.292 RESID 133 (L): H 7.456 7.456 7.577 -0.121 RESID 134 (F): N 113.000 113.000 118.883 -5.883 RESID 134 (F): HA 4.292 4.292 4.206 0.086 RESID 134 (F): C 176.258 176.258 176.702 -0.444 RESID 134 (F): CA 56.539 56.539 59.576 -3.037 RESID 134 (F): CB 37.863 37.863 39.669 -1.806 RESID 134 (F): H 6.935 6.935 8.463 -1.528 RESID 135 (R): N 123.730 123.730 120.203 3.527 RESID 135 (R): HA 3.751 3.751 3.987 -0.236 RESID 135 (R): C 176.957 176.957 177.573 -0.616 RESID 135 (R): CA 58.937 58.937 59.169 -0.232 RESID 135 (R): CB 28.011 28.011 29.856 -1.845 RESID 135 (R): H 7.141 7.141 7.927 -0.786 RESID 136 (D): N 116.640 116.640 115.489 1.151 RESID 136 (D): HA 4.651 4.651 4.562 0.089 RESID 136 (D): C 175.339 175.339 175.485 -0.146 RESID 136 (D): CA 53.343 53.343 54.278 -0.935 RESID 136 (D): CB 39.598 39.598 41.861 -2.263 RESID 136 (D): H 8.632 8.632 7.970 0.662 RESID 137 (G): N 108.518 108.518 106.035 2.483 RESID 137 (G): C 172.324 172.324 172.669 -0.345 RESID 137 (G): CA 42.795 42.795 44.121 -1.326 RESID 137 (G): H 7.475 7.475 7.009 0.466 RESID 138 (V): N 120.611 120.611 121.264 -0.653 RESID 138 (V): HA 4.243 4.243 4.020 0.223 RESID 138 (V): C 174.160 174.160 174.168 -0.008 RESID 138 (V): CA 61.893 61.893 59.714 2.179 RESID 138 (V): CB 30.808 30.808 30.077 0.731 RESID 138 (V): H 8.180 8.180 7.432 0.748 RESID 139 (N): N 115.573 115.573 123.968 -8.395 RESID 139 (N): HA 3.878 3.878 4.375 -0.497 RESID 139 (N): C 174.959 174.959 176.059 -1.100 RESID 139 (N): CA 51.025 51.025 52.040 -1.015 RESID 139 (N): CB 38.639 38.639 38.682 -0.043 RESID 139 (N): H 6.261 6.261 7.247 -0.986 RESID 140 (W): N 118.270 118.270 120.300 -2.030 RESID 140 (W): HA 4.521 4.521 4.633 -0.112 RESID 140 (W): C 177.976 177.976 178.560 -0.584 RESID 140 (W): CA 60.135 60.135 60.053 0.082 RESID 140 (W): CB 29.609 29.609 28.364 1.245 RESID 140 (W): H 8.410 8.410 8.478 -0.068 RESID 141 (G): N 106.190 106.190 106.607 -0.417 RESID 141 (G): C 177.297 177.297 176.449 0.848 RESID 141 (G): CA 46.471 46.471 46.290 0.181 RESID 141 (G): H 8.505 8.505 8.516 -0.011 RESID 142 (R): N 121.325 121.325 122.410 -1.085 RESID 142 (R): HA 4.076 4.076 4.279 -0.203 RESID 142 (R): C 177.457 177.457 178.164 -0.707 RESID 142 (R): CA 57.498 57.498 58.115 -0.618 RESID 142 (R): CB 29.609 29.609 30.245 -0.636 RESID 142 (R): H 8.105 8.105 7.669 0.436 RESID 143 (I): N 120.921 120.921 120.771 0.150 RESID 143 (I): HA 3.834 3.834 3.984 -0.150 RESID 143 (I): C 177.399 177.399 177.066 0.333 RESID 143 (I): CA 65.889 65.889 64.842 1.047 RESID 143 (I): CB 35.603 35.603 38.473 -2.870 RESID 143 (I): H 7.702 7.702 8.694 -0.992 RESID 144 (V): N 120.613 120.613 120.353 0.260 RESID 144 (V): HA 3.941 3.941 4.046 -0.105 RESID 144 (V): C 177.557 177.557 177.045 0.512 RESID 144 (V): CA 67.088 67.088 65.995 1.093 RESID 144 (V): CB 30.089 30.089 32.075 -1.986 RESID 144 (V): H 8.220 8.220 7.853 0.367 RESID 145 (A): N 121.207 121.207 123.107 -1.900 RESID 145 (A): HA 3.834 3.834 4.298 -0.464 RESID 145 (A): C 177.999 177.999 179.631 -1.632 RESID 145 (A): CA 54.062 54.062 55.593 -1.531 RESID 145 (A): CB 16.983 16.983 18.060 -1.077 RESID 145 (A): H 7.543 7.543 7.893 -0.350 RESID 146 (F): N 119.256 119.256 119.505 -0.249 RESID 146 (F): HA 4.643 4.643 4.506 0.137 RESID 146 (F): C 177.299 177.299 176.897 0.402 RESID 146 (F): CA 59.918 59.918 58.908 1.010 RESID 146 (F): CB 37.863 37.863 39.513 -1.650 RESID 146 (F): H 7.996 7.996 7.779 0.217 RESID 147 (F): N 119.810 119.810 121.303 -1.493 RESID 147 (F): HA 3.816 3.816 4.050 -0.234 RESID 147 (F): C 177.399 177.399 176.913 0.486 RESID 147 (F): CA 59.119 59.119 61.762 -2.643 RESID 147 (F): CB 39.438 39.438 39.006 0.432 RESID 147 (F): H 7.832 7.832 8.507 -0.675 RESID 148 (S): N 114.707 114.707 116.113 -1.406 RESID 148 (S): HA 4.057 4.057 3.780 0.277 RESID 148 (S): C 177.357 177.357 176.396 0.961 RESID 148 (S): CA 63.115 63.115 61.518 1.597 RESID 148 (S): CB 61.893 61.893 63.071 -1.178 RESID 148 (S): H 8.416 8.416 8.716 -0.300 RESID 149 (F): N 124.318 124.318 122.492 1.826 RESID 149 (F): HA 3.872 3.872 4.326 -0.454 RESID 149 (F): C 176.338 176.338 177.271 -0.933 RESID 149 (F): CA 59.336 59.336 60.459 -1.123 RESID 149 (F): CB 37.281 37.281 38.974 -1.692 RESID 149 (F): H 9.065 9.065 8.038 1.027 RESID 150 (G): N 105.894 105.894 106.842 -0.948 RESID 150 (G): C 176.398 176.398 175.791 0.607 RESID 150 (G): CA 47.030 47.030 46.861 0.169 RESID 150 (G): H 7.932 7.932 8.572 -0.640 RESID 151 (G): N 107.425 107.425 108.066 -0.641 RESID 151 (G): C 174.300 174.300 175.417 -1.117 RESID 151 (G): CA 46.950 46.950 45.136 1.814 RESID 151 (G): H 8.799 8.799 8.211 0.588 RESID 152 (A): N 124.398 124.398 124.426 -0.028 RESID 152 (A): HA 3.945 3.945 4.072 -0.127 RESID 152 (A): C 177.636 177.636 177.973 -0.337 RESID 152 (A): CA 54.142 54.142 53.883 0.259 RESID 152 (A): CB 17.063 17.063 18.812 -1.749 RESID 152 (A): H 8.219 8.219 7.944 0.275 RESID 153 (L): N 118.881 118.881 119.399 -0.518 RESID 153 (L): HA 4.049 4.049 3.900 0.149 RESID 153 (L): C 179.937 179.937 177.876 2.061 RESID 153 (L): CA 55.204 55.204 57.798 -2.594 RESID 153 (L): CB 40.660 40.660 42.028 -1.368 RESID 153 (L): H 8.148 8.148 7.953 0.195 RESID 154 (C): N 118.887 118.887 117.449 1.438 RESID 154 (C): HA 4.106 4.106 4.044 0.062 RESID 154 (C): CA 63.674 63.674 62.371 1.302 RESID 154 (C): CB 25.237 25.237 25.948 -0.711 RESID 154 (C): H 8.063 8.063 7.621 0.442 RESID 155 (V): N 118.739 118.739 121.025 -2.286 RESID 155 (V): HA 3.797 3.797 3.666 0.131 RESID 155 (V): C 177.137 177.137 178.351 -1.214 RESID 155 (V): CA 66.129 66.129 66.420 -0.291 RESID 155 (V): CB 30.728 30.728 30.805 -0.077 RESID 155 (V): H 8.020 8.020 7.774 0.246 RESID 156 (E): N 118.953 118.953 119.686 -0.733 RESID 156 (E): HA 3.853 3.853 4.214 -0.361 RESID 156 (E): C 178.036 178.036 178.719 -0.683 RESID 156 (E): CA 58.138 58.138 58.361 -0.223 RESID 156 (E): CB 27.452 27.452 29.582 -2.130 RESID 156 (E): H 8.053 8.053 7.756 0.297 RESID 157 (S): N 113.391 113.391 117.341 -3.950 RESID 157 (S): C 175.299 175.299 176.786 -1.487 RESID 157 (S): CA 62.373 62.373 61.672 0.701 RESID 157 (S): CB 60.854 60.854 63.178 -2.324 RESID 157 (S): H 7.629 7.629 7.544 0.085 RESID 158 (V): N 120.560 120.560 121.106 -0.546 RESID 158 (V): HA 3.704 3.704 3.707 -0.003 RESID 158 (V): C 179.255 179.255 176.721 2.534 RESID 158 (V): CA 65.729 65.729 66.166 -0.437 RESID 158 (V): CB 29.609 29.609 31.865 -2.256 RESID 158 (V): H 7.347 7.347 8.367 -1.020 RESID 159 (D): N 122.842 122.842 117.979 4.863 RESID 159 (D): HA 4.130 4.130 4.580 -0.450 RESID 159 (D): C 177.696 177.696 177.415 0.281 RESID 159 (D): CA 56.619 56.619 56.250 0.369 RESID 159 (D): CB 39.918 39.918 40.992 -1.074 RESID 159 (D): H 8.291 8.291 8.216 0.075 RESID 160 (K): N 115.755 115.755 117.969 -2.214 RESID 160 (K): HA 4.184 4.184 4.294 -0.110 RESID 160 (K): C 174.839 174.839 177.103 -2.264 RESID 160 (K): CA 55.101 55.101 58.275 -3.174 RESID 160 (K): CB 30.488 30.488 33.762 -3.274 RESID 160 (K): H 7.548 7.548 7.563 -0.015 RESID 161 (E): N 113.992 113.992 114.464 -0.472 RESID 161 (E): HA 3.751 3.751 4.255 -0.504 RESID 161 (E): C 175.781 175.781 176.170 -0.389 RESID 161 (E): CA 56.779 56.779 57.025 -0.246 RESID 161 (E): CB 25.054 25.054 31.948 -6.894 RESID 161 (E): H 7.846 7.846 7.968 -0.122 RESID 162 (M): N 118.893 118.893 117.683 1.210 RESID 162 (M): HA 3.941 3.941 3.675 0.266 RESID 162 (M): C 176.597 176.597 175.654 0.943 RESID 162 (M): CA 52.646 52.646 59.222 -6.576 RESID 162 (M): CB 30.488 30.488 30.264 0.224 RESID 162 (M): H 8.412 8.412 8.756 -0.344 RESID 163 (Q): N 119.335 119.335 118.770 0.565 RESID 163 (Q): HA 3.797 3.797 3.842 -0.045 RESID 163 (Q): C 177.397 177.397 176.754 0.643 RESID 163 (Q): CA 59.176 59.176 58.268 0.908 RESID 163 (Q): CB 26.093 26.093 28.211 -2.118 RESID 163 (Q): H 8.614 8.614 7.803 0.811 RESID 164 (V): N 116.963 116.963 116.171 0.792 RESID 164 (V): HA 3.806 3.806 3.826 -0.020 RESID 164 (V): C 175.459 175.459 175.993 -0.534 RESID 164 (V): CA 62.852 62.852 64.395 -1.543 RESID 164 (V): CB 30.089 30.089 32.212 -2.123 RESID 164 (V): H 7.918 7.918 7.760 0.158 RESID 165 (L): N 117.136 117.136 117.215 -0.079 RESID 165 (L): HA 3.825 3.825 4.545 -0.720 RESID 165 (L): C 174.579 174.579 177.980 -3.401 RESID 165 (L): CA 55.683 55.683 56.436 -0.753 RESID 165 (L): CB 39.678 39.678 42.860 -3.182 RESID 165 (L): H 7.734 7.734 7.971 -0.237 RESID 166 (V): N 119.429 119.429 121.441 -2.012 RESID 166 (V): HA 3.724 3.724 3.402 0.322 RESID 166 (V): C 176.817 176.817 177.710 -0.893 RESID 166 (V): CA 66.848 66.848 66.860 -0.012 RESID 166 (V): CB 29.370 29.370 30.718 -1.347 RESID 166 (V): H 7.330 7.330 7.988 -0.658 RESID 167 (S): N 110.701 110.701 114.287 -3.586 RESID 167 (S): C 176.737 176.737 176.313 0.424 RESID 167 (S): CA 60.215 60.215 61.488 -1.273 RESID 167 (S): CB 61.654 61.654 63.024 -1.370 RESID 167 (S): H 8.124 8.124 8.104 0.020 RESID 168 (R): N 122.947 122.947 121.063 1.884 RESID 168 (R): HA 3.686 3.686 3.729 -0.043 RESID 168 (R): C 175.439 175.439 178.408 -2.969 RESID 168 (R): CA 57.898 57.898 58.600 -0.702 RESID 168 (R): CB 28.011 28.011 29.955 -1.944 RESID 168 (R): H 6.597 6.597 7.710 -1.113 RESID 169 (I): N 118.197 118.197 120.063 -1.866 RESID 169 (I): HA 4.057 4.057 2.684 1.373 RESID 169 (I): C 177.779 177.779 177.830 -0.051 RESID 169 (I): CA 64.131 64.131 65.232 -1.101 RESID 169 (I): CB 36.961 36.961 37.505 -0.544 RESID 169 (I): H 7.931 7.931 8.224 -0.293 RESID 170 (A): N 119.181 119.181 120.413 -1.232 RESID 170 (A): HA 4.076 4.076 4.154 -0.078 RESID 170 (A): C 179.195 179.195 179.063 0.132 RESID 170 (A): CA 53.902 53.902 54.741 -0.839 RESID 170 (A): CB 16.824 16.824 18.138 -1.314 RESID 170 (A): H 7.644 7.644 7.928 -0.284 RESID 171 (A): N 120.392 120.392 122.328 -1.936 RESID 171 (A): HA 3.968 3.968 4.132 -0.164 RESID 171 (A): C 180.833 180.833 179.705 1.128 RESID 171 (A): CA 54.142 54.142 54.508 -0.366 RESID 171 (A): CB 16.504 16.504 18.235 -1.731 RESID 171 (A): H 7.251 7.251 7.590 -0.339 RESID 172 (W): N 121.353 121.353 117.795 3.558 RESID 172 (W): HA 4.466 4.466 4.589 -0.123 RESID 172 (W): C 178.136 178.136 178.606 -0.470 RESID 172 (W): CA 57.019 57.019 58.794 -1.775 RESID 172 (W): CB 27.292 27.292 29.297 -2.005 RESID 172 (W): H 8.942 8.942 8.144 0.798 RESID 173 (M): N 117.231 117.231 120.542 -3.311 RESID 173 (M): HA 4.130 4.130 4.454 -0.324 RESID 173 (M): C 176.158 176.158 178.647 -2.489 RESID 173 (M): CA 60.238 60.238 58.334 1.903 RESID 173 (M): CB 28.833 28.833 31.849 -3.016 RESID 173 (M): H 8.850 8.850 7.829 1.021 RESID 174 (A): N 120.883 120.883 120.170 0.713 RESID 174 (A): HA 4.057 4.057 4.116 -0.059 RESID 174 (A): C 178.875 178.875 179.885 -1.010 RESID 174 (A): CA 54.861 54.861 55.188 -0.327 RESID 174 (A): CB 16.687 16.687 18.387 -1.700 RESID 174 (A): H 8.179 8.179 7.970 0.209 RESID 175 (T): N 116.606 116.606 117.913 -1.307 RESID 175 (T): HA 4.057 4.057 4.243 -0.186 RESID 175 (T): C 174.782 174.782 176.740 -1.958 RESID 175 (T): CA 66.209 66.209 67.333 -1.124 RESID 175 (T): CB 68.046 68.046 69.307 -1.261 RESID 175 (T): H 8.533 8.533 7.767 0.766 RESID 176 (Y): N 123.299 123.299 122.462 0.837 RESID 176 (Y): HA 4.130 4.130 4.344 -0.214 RESID 176 (Y): C 179.255 179.255 177.630 1.625 RESID 176 (Y): CA 62.373 62.373 61.464 0.909 RESID 176 (Y): CB 37.863 37.863 38.675 -0.812 RESID 176 (Y): H 8.839 8.839 8.698 0.141 RESID 177 (L): N 119.582 119.582 121.040 -1.458 RESID 177 (L): HA 3.723 3.723 4.031 -0.308 RESID 177 (L): C 177.979 177.979 178.593 -0.614 RESID 177 (L): CA 58.457 58.457 58.819 -0.362 RESID 177 (L): CB 41.276 41.276 42.329 -1.053 RESID 177 (L): H 8.762 8.762 8.980 -0.218 RESID 178 (N): N 117.329 117.329 115.541 1.788 RESID 178 (N): HA 4.224 4.224 4.572 -0.348 RESID 178 (N): C 176.021 176.021 177.138 -1.117 RESID 178 (N): CA 55.843 55.843 55.657 0.186 RESID 178 (N): CB 38.103 38.103 38.297 -0.194 RESID 178 (N): H 8.343 8.343 8.476 -0.133 RESID 179 (D): N 115.272 115.272 120.284 -5.012 RESID 179 (D): HA 4.689 4.689 4.399 0.290 RESID 179 (D): C 177.557 177.557 177.039 0.518 RESID 179 (D): CA 55.900 55.900 56.868 -0.968 RESID 179 (D): CB 39.279 39.279 41.305 -2.026 RESID 179 (D): H 8.440 8.440 7.900 0.540 RESID 180 (H): N 111.652 111.652 113.568 -1.916 RESID 180 (H): HA 4.319 4.319 4.771 -0.452 RESID 180 (H): C 175.479 175.479 176.017 -0.538 RESID 180 (H): CA 55.421 55.421 56.470 -1.049 RESID 180 (H): CB 29.609 29.609 33.027 -3.418 RESID 180 (H): H 8.095 8.095 7.695 0.400 RESID 181 (L): N 116.951 116.951 122.698 -5.747 RESID 181 (L): HA 4.346 4.346 4.595 -0.249 RESID 181 (L): C 176.160 176.160 178.278 -2.118 RESID 181 (L): CA 55.021 55.021 57.063 -2.042 RESID 181 (L): CB 41.756 41.756 41.504 0.252 RESID 181 (L): H 7.203 7.203 8.281 -1.078 RESID 182 (E): N 121.444 121.444 120.830 0.614 RESID 182 (E): HA 4.020 4.020 4.305 -0.285 RESID 182 (E): CA 61.014 61.014 62.073 -1.059 RESID 182 (E): CB 25.956 25.956 28.100 -2.144 RESID 182 (E): H 8.584 8.584 8.271 0.313 RESID 184 (W): N 117.788 117.788 119.829 -2.041 RESID 184 (W): C 179.217 179.217 178.903 0.314 RESID 184 (W): CA 65.672 65.672 60.795 4.877 RESID 184 (W): CB 29.073 29.073 29.610 -0.537 RESID 184 (W): H 7.065 7.065 7.453 -0.388 RESID 185 (I): N 121.986 121.986 118.211 3.775 RESID 185 (I): HA 3.909 3.909 3.596 0.313 RESID 185 (I): C 178.655 178.655 177.683 0.972 RESID 185 (I): CA 65.272 65.272 65.634 -0.362 RESID 185 (I): CB 35.945 35.945 37.947 -2.002 RESID 185 (I): H 8.397 8.397 8.651 -0.254 RESID 186 (Q): N 116.438 116.438 118.503 -2.065 RESID 186 (Q): HA 3.834 3.834 3.538 0.296 RESID 186 (Q): C 179.035 179.035 177.510 1.525 RESID 186 (Q): CA 57.818 57.818 58.102 -0.284 RESID 186 (Q): CB 26.813 26.813 28.738 -1.925 RESID 186 (Q): H 8.363 8.363 7.885 0.478 RESID 187 (E): N 118.723 118.723 118.509 0.214 RESID 187 (E): HA 3.914 3.914 4.147 -0.233 RESID 187 (E): C 176.458 176.458 176.918 -0.460 RESID 187 (E): CA 57.019 57.019 58.054 -1.035 RESID 187 (E): CB 28.411 28.411 29.970 -1.559 RESID 187 (E): H 7.507 7.507 8.181 -0.674 RESID 188 (N): N 116.679 116.679 113.041 3.638 RESID 188 (N): HA 4.292 4.292 4.783 -0.491 RESID 188 (N): C 173.620 173.620 176.409 -2.789 RESID 188 (N): CA 52.863 52.863 53.698 -0.835 RESID 188 (N): CB 36.721 36.721 40.488 -3.767 RESID 188 (N): H 7.090 7.090 7.611 -0.521 RESID 189 (G): N 104.897 104.897 108.774 -3.877 RESID 189 (G): C 175.658 175.658 174.833 0.825 RESID 189 (G): CA 44.792 44.792 47.143 -2.351 RESID 189 (G): H 7.339 7.339 7.700 -0.361 RESID 190 (G): N 108.267 108.267 107.603 0.664 RESID 190 (G): C 173.021 173.021 174.920 -1.899 RESID 190 (G): CA 43.354 43.354 44.312 -0.958 RESID 190 (G): H 8.454 8.454 7.670 0.784 RESID 191 (W): N 118.009 118.009 124.332 -6.323 RESID 191 (W): HA 4.319 4.319 4.276 0.043 RESID 191 (W): C 178.136 178.136 177.697 0.439 RESID 191 (W): CA 59.416 59.416 61.093 -1.677 RESID 191 (W): CB 28.650 28.650 29.394 -0.744 RESID 191 (W): H 8.684 8.684 8.048 0.636 RESID 192 (D): N 117.348 117.348 117.032 0.316 RESID 192 (D): HA 4.243 4.243 4.404 -0.161 RESID 192 (D): C 179.058 179.058 178.263 0.795 RESID 192 (D): CA 56.859 56.859 58.625 -1.766 RESID 192 (D): CB 39.279 39.279 40.882 -1.603 RESID 192 (D): H 8.843 8.843 8.827 0.016 RESID 193 (T): N 116.159 116.159 111.824 4.335 RESID 193 (T): HA 4.373 4.373 3.672 0.701 RESID 193 (T): C 174.979 174.979 175.693 -0.714 RESID 193 (T): CA 65.649 65.649 65.084 0.565 RESID 193 (T): CB 67.327 67.327 68.218 -0.891 RESID 193 (T): H 7.442 7.442 7.532 -0.090 RESID 194 (F): N 121.832 121.832 123.287 -1.455 RESID 194 (F): HA 4.280 4.280 4.010 0.270 RESID 194 (F): C 176.418 176.418 177.231 -0.813 RESID 194 (F): CA 61.014 61.014 61.753 -0.739 RESID 194 (F): CB 36.881 36.881 39.005 -2.124 RESID 194 (F): H 6.528 6.528 8.411 -1.883 RESID 195 (V): N 117.028 117.028 118.484 -1.456 RESID 195 (V): HA 3.724 3.724 3.440 0.284 RESID 195 (V): C 178.078 178.078 177.341 0.737 RESID 195 (V): CA 65.752 65.752 64.929 0.823 RESID 195 (V): CB 30.488 30.488 31.875 -1.387 RESID 195 (V): H 7.765 7.765 7.660 0.105 RESID 196 (E): N 120.188 120.188 119.357 0.831 RESID 196 (E): HA 3.968 3.968 4.133 -0.165 RESID 196 (E): C 177.976 177.976 177.270 0.706 RESID 196 (E): CA 58.320 58.320 59.340 -1.020 RESID 196 (E): CB 28.673 28.673 30.715 -2.042 RESID 196 (E): H 7.489 7.489 7.590 -0.101 RESID 197 (L): N 117.167 117.167 115.328 1.839 RESID 197 (L): HA 3.833 3.833 4.218 -0.385 RESID 197 (L): C 178.376 178.376 175.732 2.644 RESID 197 (L): CA 55.900 55.900 55.808 0.092 RESID 197 (L): CB 42.395 42.395 41.508 0.887 RESID 197 (L): H 7.585 7.585 8.147 -0.562 RESID 198 (Y): N 115.527 115.527 118.578 -3.051 RESID 198 (Y): HA 4.184 4.184 4.208 -0.024 RESID 198 (Y): C 176.577 176.577 176.062 0.515 RESID 198 (Y): CA 58.377 58.377 58.954 -0.577 RESID 198 (Y): CB 37.521 37.521 39.335 -1.814 RESID 198 (Y): H 8.076 8.076 8.025 0.051 RESID 199 (G): N 108.390 108.390 104.512 3.878 RESID 199 (G): C 173.640 173.640 174.230 -0.590 RESID 199 (G): CA 44.553 44.553 44.602 -0.049 RESID 199 (G): H 8.051 8.051 7.175 0.876 RESID 200 (N): N 118.395 118.395 117.440 0.955 RESID 200 (N): HA 4.484 4.484 4.592 -0.108 RESID 200 (N): C 175.081 175.081 173.976 1.105 RESID 200 (N): CA 52.784 52.784 52.518 0.266 RESID 200 (N): CB 37.441 37.441 38.869 -1.428 RESID 200 (N): H 8.334 8.334 7.529 0.805 RESID 201 (N): N 118.832 118.832 116.973 1.859 RESID 201 (N): HA 4.540 4.540 4.475 0.065 RESID 201 (N): C 175.239 175.239 174.712 0.527 RESID 201 (N): CA 55.660 55.660 52.916 2.744 RESID 201 (N): CB 37.441 37.441 38.456 -1.014 RESID 201 (N): H 8.368 8.368 7.515 0.853 RESID 202 (A): N 123.342 123.342 123.624 -0.282 RESID 202 (A): HA 4.243 4.243 4.112 0.131 RESID 202 (A): C 178.056 178.056 177.696 0.360 RESID 202 (A): CA 52.384 52.384 53.324 -0.940 RESID 202 (A): CB 17.543 17.543 18.441 -0.898 RESID 202 (A): H 8.096 8.096 8.131 -0.035 RESID 203 (A): N 121.662 121.662 116.752 4.910 RESID 203 (A): HA 4.076 4.076 3.985 0.091 RESID 203 (A): C 178.056 178.056 177.145 0.911 RESID 203 (A): CA 52.224 52.224 53.322 -1.099 RESID 203 (A): CB 17.303 17.303 17.695 -0.392 RESID 203 (A): H 8.056 8.056 7.909 0.147 RESID 204 (A): N 122.194 122.194 120.173 2.021 RESID 204 (A): HA 3.968 3.968 4.360 -0.392 RESID 204 (A): C 178.516 178.516 176.577 1.939 RESID 204 (A): CA 52.384 52.384 51.813 0.571 RESID 204 (A): CB 17.303 17.303 19.724 -2.421 RESID 204 (A): H 7.958 7.958 7.883 0.075 RESID 205 (E): N 118.602 118.602 119.092 -0.490 RESID 205 (E): HA 3.995 3.995 4.288 -0.293 RESID 205 (E): C 177.137 177.137 175.851 1.286 RESID 205 (E): CA 56.699 56.699 56.624 0.075 RESID 205 (E): CB 28.411 28.411 27.692 0.719 RESID 205 (E): H 8.206 8.206 8.765 -0.559 RESID 206 (S): N 115.357 115.357 113.614 1.743 RESID 206 (S): HA 4.184 4.184 4.157 0.027 RESID 206 (S): C 174.719 174.719 174.680 0.039 RESID 206 (S): CA 58.377 58.377 59.723 -1.346 RESID 206 (S): CB 62.373 62.373 63.417 -1.044 RESID 206 (S): H 8.052 8.052 8.195 -0.143 RESID 207 (R): N 121.838 121.838 121.846 -0.008 RESID 207 (R): HA 4.157 4.157 4.393 -0.236 RESID 207 (R): C 175.978 175.978 176.042 -0.064 RESID 207 (R): CA 55.740 55.740 56.592 -0.852 RESID 207 (R): CB 28.571 28.571 30.675 -2.104 RESID 207 (R): H 8.007 8.007 8.104 -0.097 RESID 208 (K): N 121.204 121.204 122.958 -1.754 RESID 208 (K): HA 4.211 4.211 4.353 -0.142 RESID 208 (K): C 177.157 177.157 176.071 1.086 RESID 208 (K): CA 56.220 56.220 56.367 -0.147 RESID 208 (K): CB 31.128 31.128 33.400 -2.272 RESID 208 (K): H 8.178 8.178 8.428 -0.250 RESID 209 (G): N 109.526 109.526 110.283 -0.757 RESID 209 (G): C 173.900 173.900 174.843 -0.943 RESID 209 (G): CA 44.553 44.553 47.111 -2.558 RESID 209 (G): H 8.347 8.347 8.934 -0.587 RESID 210 (Q): N 119.207 119.207 118.660 0.547 RESID 210 (Q): HA 4.157 4.157 4.464 -0.307 RESID 210 (Q): C 176.877 176.877 174.894 1.983 RESID 210 (Q): CA 55.101 55.101 56.755 -1.654 RESID 210 (Q): CB 28.011 28.011 30.216 -2.205 RESID 210 (Q): H 8.060 8.060 8.234 -0.174 RESID 211 (E): N 121.114 121.114 116.607 4.507 RESID 211 (E): HA 4.187 4.187 4.542 -0.355 RESID 211 (E): C 175.741 175.741 175.180 0.561 RESID 211 (E): CA 56.300 56.300 57.236 -0.936 RESID 211 (E): CB 28.913 28.913 32.715 -3.802 RESID 211 (E): H 8.519 8.519 8.629 -0.110 N HA C CA CB H RESID 4 (M): -0.158 -0.527 0.401 -2.165 -3.864 0.364 RESID 5 (S): 0.936 -0.230 -1.696 -2.686 -0.858 -0.376 RESID 6 (Q): 2.504 -0.040 -0.642 -2.065 0.035 0.029 RESID 7 (S): 0.218 0.265 -0.727 -4.035 -0.535 0.425 RESID 8 (N): 0.700 -0.108 -0.325 -0.878 -1.413 0.638 RESID 9 (R): -1.118 -0.184 -0.889 -0.676 1.480 -0.150 RESID 10 (E): -2.857 -0.358 0.580 -0.581 -0.361 0.214 RESID 11 (L): 1.506 -0.034 -1.502 -0.906 -1.833 0.002 RESID 12 (V): 1.420 -0.509 -0.605 1.558 -0.173 0.008 RESID 13 (V): -5.807 0.191 0.726 -1.457 -2.769 -0.052 RESID 14 (D): 0.449 -0.666 -1.045 1.013 1.294 -0.703 RESID 15 (F): -0.835 -0.166 0.629 1.811 -0.755 0.643 RESID 16 (L): -4.415 0.024 -3.504 -0.432 -1.508 -0.107 RESID 17 (S): -0.882 -0.338 0.291 -0.076 -2.363 0.233 RESID 18 (Y): -0.357 -0.144 0.259 -2.512 -2.266 -0.477 RESID 19 (K): 1.535 -0.210 1.513 -2.318 -3.569 0.559 RESID 20 (L): -0.298 -0.264 0.935 0.180 -2.689 0.047 RESID 21 (S): 2.436 0.039 2.180 -1.151 -0.859 -0.211 RESID 22 (Q): 3.548 -0.398 0.322 0.043 -1.870 0.012 RESID 23 (K): -1.343 -0.213 -2.131 -3.205 -2.865 -0.694 RESID 24 (G): -0.443 ----- -0.139 -0.743 ----- -0.773 RESID 25 (Y): 0.690 0.388 0.502 -0.576 2.585 0.471 RESID 26 (S): 1.905 0.126 -0.977 -2.014 0.311 0.546 RESID 27 (W): 3.890 -0.160 -1.602 -0.874 -0.209 0.903 RESID 28 (S): 2.302 0.072 1.864 -1.647 -0.610 -0.387 RESID 29 (Q): -0.636 0.060 1.325 -1.815 -1.665 -0.242 RESID 30 (F): -4.194 0.173 -1.462 -3.682 -1.658 -0.981 RESID 31 (S): 1.659 -0.359 -0.539 -0.930 0.106 -0.409 RESID 32 (D): 2.223 -0.229 -0.425 -1.125 -0.969 0.262 RESID 33 (V): -0.374 -0.171 -0.790 -1.997 -1.159 -0.283 RESID 34 (E): 7.190 -0.441 1.260 -0.903 -1.863 -0.002 RESID 35 (E): 1.572 0.136 0.737 -0.558 -0.424 -0.548 RESID 36 (N): -1.756 -0.314 -0.151 -1.497 -1.989 -0.097 RESID 37 (R): 3.494 -0.170 0.911 -0.305 -3.332 0.062 RESID 38 (T): -0.327 -0.366 0.556 -0.176 -1.109 -0.353 RESID 39 (E): 3.977 -0.060 0.384 -1.416 -0.838 0.353 RESID 40 (A): 2.712 -0.491 ----- -0.644 -2.553 -0.070 RESID 42 (E): 4.334 -0.368 2.190 0.111 -1.631 0.506 RESID 43 (G): 1.354 ----- 0.124 -0.836 ----- -0.001 RESID 44 (T): -3.378 -0.225 0.265 -0.428 -0.272 -0.288 RESID 45 (E): 2.409 0.023 1.914 -0.669 -0.701 0.284 RESID 46 (S): -0.035 -0.246 0.774 -0.449 -1.111 -0.365 RESID 47 (E): 0.498 ----- 1.895 1.605 -1.321 0.295 RESID 48 (M): 1.063 -0.106 0.062 -0.937 -2.748 0.251 RESID 49 (E): 0.479 -0.366 -0.469 -0.821 -1.477 -0.424 RESID 50 (T): 5.108 -0.435 ----- 0.815 -1.891 0.646 RESID 52 (S): 1.497 0.106 0.246 -0.780 0.228 -0.255 RESID 53 (A): 7.532 0.107 -0.210 -2.205 0.555 0.076 RESID 54 (I): 4.514 -0.331 -0.861 -0.793 -1.779 -0.318 RESID 55 (N): 4.319 -0.310 -1.155 -1.230 -2.362 0.273 RESID 56 (G): -0.655 ----- -2.365 -2.448 ----- 0.283 RESID 57 (N): -0.006 -0.090 ----- -6.572 -0.213 -0.582 RESID 59 (S): -0.199 -0.430 -0.203 1.526 -1.688 0.127 RESID 60 (W): -1.330 -0.464 1.131 -3.121 -0.502 -0.553 RESID 61 (H): 8.776 -0.389 2.212 0.784 -0.080 0.856 RESID 62 (L): 4.212 0.321 1.717 -1.245 -1.015 -0.063 RESID 63 (A): 3.075 -0.120 3.881 -0.924 -1.035 0.291 RESID 64 (D): -4.990 -0.658 -0.299 -1.865 -1.852 -0.722 RESID 65 (S): 2.514 -0.091 ----- -1.222 -2.469 0.206 RESID 67 (A): -0.768 -0.202 1.469 -0.669 -0.890 0.236 RESID 68 (V): 2.524 -0.599 ----- -1.089 -1.140 0.089 RESID 69 (N): -1.784 -0.826 1.012 -0.785 -1.962 -0.227 RESID 70 (G): -1.959 ----- 4.296 -0.684 ----- 0.067 RESID 71 (A): -1.320 -0.648 0.081 -0.412 -2.822 0.027 RESID 72 (T): -1.721 -0.680 0.412 -0.394 -1.924 -0.964 RESID 73 (G): 1.549 ----- 4.135 -1.149 ----- -0.315 RESID 74 (H): 0.214 -0.806 2.205 3.252 -3.604 -0.217 RESID 75 (S): 1.341 -0.011 -0.030 1.515 -0.696 -0.515 RESID 76 (S): 2.929 -0.125 1.733 2.608 -1.932 -0.019 RESID 77 (S): -0.753 -0.048 0.767 -0.854 -1.676 0.174 RESID 78 (L): -1.286 -0.541 1.952 -0.226 -4.130 -0.125 RESID 79 (D): 1.111 -0.676 1.201 -0.089 -2.879 -0.289 RESID 80 (A): 0.256 -0.334 -1.199 -0.211 -3.067 -0.183 RESID 81 (R): -1.547 -0.691 1.460 3.876 0.123 -0.573 RESID 82 (E): -4.333 -0.382 2.231 -0.813 -3.253 -0.522 RESID 83 (V): 1.509 -0.302 2.479 -0.319 -4.446 0.474 RESID 84 (I): -1.914 -0.649 ----- -0.577 -1.957 0.014 RESID 86 (M): 4.633 -0.106 -2.998 -1.776 -3.307 0.230 RESID 87 (A): 5.045 -0.056 ----- -2.314 -1.472 0.313 RESID 88 (A): 1.760 0.129 3.416 0.023 -0.780 0.375 RESID 89 (V): -1.416 0.208 -0.933 -3.786 -0.244 -0.540 RESID 90 (K): 3.926 -0.290 -2.485 -2.748 -3.041 0.099 RESID 91 (Q): -0.740 -0.171 -3.711 1.039 -3.264 0.496 RESID 92 (A): -5.436 -0.092 0.661 -1.417 -1.710 -0.918 RESID 93 (L): 0.720 0.151 0.402 0.798 -1.425 0.252 RESID 94 (R): -1.450 -0.007 0.315 0.127 -1.647 0.136 RESID 95 (E): -3.469 -0.175 1.209 -1.071 -1.651 -0.412 RESID 96 (A): 1.857 -0.163 1.855 -0.256 -0.829 0.621 RESID 97 (G): 3.275 ----- -0.764 -0.554 ----- 0.825 RESID 98 (D): 0.031 -0.162 0.250 0.160 -1.647 -0.167 RESID 99 (E): 1.392 0.039 0.038 -3.787 -1.298 0.257 RESID 100 (F): 7.922 -0.890 1.954 -0.939 -8.039 0.993 RESID 101 (E): -3.751 0.079 -1.043 -1.437 -1.484 0.189 RESID 102 (L): -3.254 -0.261 ----- 0.298 -1.321 -0.461 RESID 103 (R): -4.044 0.244 0.272 -0.636 1.249 -0.496 RESID 104 (Y): 2.778 ----- 0.961 -1.665 -4.017 0.283 RESID 105 (R): 1.070 -0.255 0.164 1.399 -0.311 -0.763 RESID 106 (R): -2.972 -0.443 0.408 -3.211 -2.213 -0.060 RESID 107 (A): -1.446 0.016 -0.614 0.999 -1.879 -0.468 RESID 108 (F): 8.428 -0.571 1.235 -0.239 -2.471 0.637 RESID 109 (S): -0.777 -0.938 0.366 -1.248 ----- -0.793 RESID 110 (D): -2.295 -0.225 0.683 -0.277 -3.165 -0.584 RESID 111 (L): 0.509 -0.064 -0.798 -0.505 -0.630 -0.357 RESID 112 (T): -4.465 -0.258 0.063 -2.644 -1.279 0.159 RESID 113 (S): 0.130 -0.209 -0.324 -0.171 -0.717 -0.266 RESID 114 (Q): -2.522 -0.225 -1.636 -1.911 -0.951 -0.398 RESID 115 (L): 5.671 -0.772 -1.320 -0.546 -1.082 -0.242 RESID 116 (H): 2.148 -0.089 -1.536 -2.471 -1.406 0.495 RESID 117 (I): 3.150 0.007 1.188 -2.204 -1.312 0.426 RESID 118 (T): -2.582 -0.686 ----- -0.858 -7.615 0.285 RESID 120 (G): 3.967 ----- 4.612 -1.278 ----- 0.281 RESID 121 (T): -4.476 -0.400 2.993 -2.001 -4.356 -0.287 RESID 122 (A): -2.918 -0.203 -0.837 -1.723 0.065 0.325 RESID 123 (Y): 0.996 1.006 -0.592 -1.370 -1.147 0.325 RESID 124 (Q): -3.367 0.059 0.053 0.196 -1.017 0.229 RESID 125 (S): -3.533 -0.235 3.119 -0.625 -1.855 -0.160 RESID 126 (F): -9.428 0.068 -2.374 0.120 -1.813 -2.065 RESID 127 (E): 0.921 -0.093 -1.838 -1.669 -0.176 -0.056 RESID 128 (Q): -4.175 -0.279 -0.014 -0.837 -1.742 -0.071 RESID 129 (V): 1.042 -0.070 -0.236 -0.837 -0.320 -0.595 RESID 130 (V): -0.616 0.661 0.261 -7.464 -1.017 0.420 RESID 131 (N): -1.489 -0.210 1.366 -2.086 -2.337 -0.106 RESID 132 (E): -2.140 -0.327 0.173 -1.220 -2.352 -0.595 RESID 133 (L): 1.715 -0.147 -0.837 -0.370 -2.292 -0.121 RESID 134 (F): -5.883 0.086 -0.444 -3.037 -1.806 -1.528 RESID 135 (R): 3.527 -0.236 -0.616 -0.232 -1.845 -0.786 RESID 136 (D): 1.151 0.089 -0.146 -0.935 -2.263 0.662 RESID 137 (G): 2.483 ----- -0.345 -1.326 ----- 0.466 RESID 138 (V): -0.653 0.223 -0.008 2.179 0.731 0.748 RESID 139 (N): -8.395 -0.497 -1.100 -1.015 -0.043 -0.986 RESID 140 (W): -2.030 -0.112 -0.584 0.082 1.245 -0.068 RESID 141 (G): -0.417 ----- 0.848 0.181 ----- -0.011 RESID 142 (R): -1.085 -0.203 -0.707 -0.618 -0.636 0.436 RESID 143 (I): 0.150 -0.150 0.333 1.047 -2.870 -0.992 RESID 144 (V): 0.260 -0.105 0.512 1.093 -1.986 0.367 RESID 145 (A): -1.900 -0.464 -1.632 -1.531 -1.077 -0.350 RESID 146 (F): -0.249 0.137 0.402 1.010 -1.650 0.217 RESID 147 (F): -1.493 -0.234 0.486 -2.643 0.432 -0.675 RESID 148 (S): -1.406 0.277 0.961 1.597 -1.178 -0.300 RESID 149 (F): 1.826 -0.454 -0.933 -1.123 -1.692 1.027 RESID 150 (G): -0.948 ----- 0.607 0.169 ----- -0.640 RESID 151 (G): -0.641 ----- -1.117 1.814 ----- 0.588 RESID 152 (A): -0.028 -0.127 -0.337 0.259 -1.749 0.275 RESID 153 (L): -0.518 0.149 2.061 -2.594 -1.368 0.195 RESID 154 (C): 1.438 0.062 ----- 1.302 -0.711 0.442 RESID 155 (V): -2.286 0.131 -1.214 -0.291 -0.077 0.246 RESID 156 (E): -0.733 -0.361 -0.683 -0.223 -2.130 0.297 RESID 157 (S): -3.950 ----- -1.487 0.701 -2.324 0.085 RESID 158 (V): -0.546 -0.003 2.534 -0.437 -2.256 -1.020 RESID 159 (D): 4.863 -0.450 0.281 0.369 -1.074 0.075 RESID 160 (K): -2.214 -0.110 -2.264 -3.174 -3.274 -0.015 RESID 161 (E): -0.472 -0.504 -0.389 -0.246 -6.894 -0.122 RESID 162 (M): 1.210 0.266 0.943 -6.576 0.224 -0.344 RESID 163 (Q): 0.565 -0.045 0.643 0.908 -2.118 0.811 RESID 164 (V): 0.792 -0.020 -0.534 -1.543 -2.123 0.158 RESID 165 (L): -0.079 -0.720 -3.401 -0.753 -3.182 -0.237 RESID 166 (V): -2.012 0.322 -0.893 -0.012 -1.347 -0.658 RESID 167 (S): -3.586 ----- 0.424 -1.273 -1.370 0.020 RESID 168 (R): 1.884 -0.043 -2.969 -0.702 -1.944 -1.113 RESID 169 (I): -1.866 1.373 -0.051 -1.101 -0.544 -0.293 RESID 170 (A): -1.232 -0.078 0.132 -0.839 -1.314 -0.284 RESID 171 (A): -1.936 -0.164 1.128 -0.366 -1.731 -0.339 RESID 172 (W): 3.558 -0.123 -0.470 -1.775 -2.005 0.798 RESID 173 (M): -3.311 -0.324 -2.489 1.903 -3.016 1.021 RESID 174 (A): 0.713 -0.059 -1.010 -0.327 -1.700 0.209 RESID 175 (T): -1.307 -0.186 -1.958 -1.124 -1.261 0.766 RESID 176 (Y): 0.837 -0.214 1.625 0.909 -0.812 0.141 RESID 177 (L): -1.458 -0.308 -0.614 -0.362 -1.053 -0.218 RESID 178 (N): 1.788 -0.348 -1.117 0.186 -0.194 -0.133 RESID 179 (D): -5.012 0.290 0.518 -0.968 -2.026 0.540 RESID 180 (H): -1.916 -0.452 -0.538 -1.049 -3.418 0.400 RESID 181 (L): -5.747 -0.249 -2.118 -2.042 0.252 -1.078 RESID 182 (E): 0.614 -0.285 ----- -1.059 -2.144 0.313 RESID 184 (W): -2.041 ----- 0.314 4.877 -0.537 -0.388 RESID 185 (I): 3.775 0.313 0.972 -0.362 -2.002 -0.254 RESID 186 (Q): -2.065 0.296 1.525 -0.284 -1.925 0.478 RESID 187 (E): 0.214 -0.233 -0.460 -1.035 -1.559 -0.674 RESID 188 (N): 3.638 -0.491 -2.789 -0.835 -3.767 -0.521 RESID 189 (G): -3.877 ----- 0.825 -2.351 ----- -0.361 RESID 190 (G): 0.664 ----- -1.899 -0.958 ----- 0.784 RESID 191 (W): -6.323 0.043 0.439 -1.677 -0.744 0.636 RESID 192 (D): 0.316 -0.161 0.795 -1.766 -1.603 0.016 RESID 193 (T): 4.335 0.701 -0.714 0.565 -0.891 -0.090 RESID 194 (F): -1.455 0.270 -0.813 -0.739 -2.124 -1.883 RESID 195 (V): -1.456 0.284 0.737 0.823 -1.387 0.105 RESID 196 (E): 0.831 -0.165 0.706 -1.020 -2.042 -0.101 RESID 197 (L): 1.839 -0.385 2.644 0.092 0.887 -0.562 RESID 198 (Y): -3.051 -0.024 0.515 -0.577 -1.814 0.051 RESID 199 (G): 3.878 ----- -0.590 -0.049 ----- 0.876 RESID 200 (N): 0.955 -0.108 1.105 0.266 -1.428 0.805 RESID 201 (N): 1.859 0.065 0.527 2.744 -1.014 0.853 RESID 202 (A): -0.282 0.131 0.360 -0.940 -0.898 -0.035 RESID 203 (A): 4.910 0.091 0.911 -1.099 -0.392 0.147 RESID 204 (A): 2.021 -0.392 1.939 0.571 -2.421 0.075 RESID 205 (E): -0.490 -0.293 1.286 0.075 0.719 -0.559 RESID 206 (S): 1.743 0.027 0.039 -1.346 -1.044 -0.143 RESID 207 (R): -0.008 -0.236 -0.064 -0.852 -2.104 -0.097 RESID 208 (K): -1.754 -0.142 1.086 -0.147 -2.272 -0.250 RESID 209 (G): -0.757 ----- -0.943 -2.558 ----- -0.587 RESID 210 (Q): 0.547 -0.307 1.983 -1.654 -2.205 -0.174 RESID 211 (E): 4.507 -0.355 0.561 -0.936 -3.802 -0.110 DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 202 Average Difference: -0.091 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 211 Average Difference: 0.131 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.445 ppm Count: 190 Average Difference: -0.146 +/- 1.442 ppm DATA CS_STAT_INFO CA RMS: 1.707 ppm Count: 202 Average Difference: 0.749 +/- 1.538 ppm DATA CS_STAT_INFO CB RMS: 2.180 ppm Count: 186 Average Difference: 1.513 +/- 1.573 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 202 Average Difference: 0.049 +/- 0.519 ppm