For BMRB entry 26026: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.449 -0.097 RESID 4 (P): C 177.939 177.939 176.288 1.651 RESID 4 (P): CA 64.407 64.407 62.660 1.746 RESID 4 (P): CB 31.729 31.729 32.208 -0.479 RESID 5 (L): N 121.414 121.414 124.321 -2.907 RESID 5 (L): CA 56.929 56.929 56.107 0.822 RESID 5 (L): CB 41.653 41.653 42.770 -1.117 RESID 5 (L): H 7.873 7.873 8.633 -0.760 RESID 6 (L): C 178.392 178.392 179.123 -0.731 RESID 6 (L): CA 57.486 57.486 57.348 0.138 RESID 6 (L): CB 42.246 42.246 42.013 0.233 RESID 7 (L): N 118.853 118.853 120.048 -1.195 RESID 7 (L): HA 3.943 3.943 4.091 -0.148 RESID 7 (L): C 178.010 178.010 178.945 -0.935 RESID 7 (L): CA 58.239 58.239 57.723 0.516 RESID 7 (L): CB 41.849 41.849 41.507 0.342 RESID 7 (L): H 7.899 7.899 8.075 -0.176 RESID 8 (Q): N 117.538 117.538 118.227 -0.689 RESID 8 (Q): HA 3.942 3.942 4.101 -0.159 RESID 8 (Q): C 178.603 178.603 178.316 0.287 RESID 8 (Q): CA 59.298 59.298 59.678 -0.380 RESID 8 (Q): CB 28.369 28.369 28.752 -0.383 RESID 8 (Q): H 8.011 8.011 8.888 -0.877 RESID 9 (S): N 114.297 114.297 116.924 -2.627 RESID 9 (S): HA 4.232 4.232 4.270 -0.038 RESID 9 (S): C 173.615 173.615 176.652 -3.037 RESID 9 (S): CA 61.259 61.259 62.372 -1.113 RESID 9 (S): CB 62.889 62.889 62.966 -0.077 RESID 9 (S): H 8.100 8.100 7.725 0.375 RESID 10 (L): N 121.752 121.752 122.373 -0.621 RESID 10 (L): C 177.475 177.475 178.786 -1.311 RESID 10 (L): CA 58.483 58.483 58.187 0.297 RESID 10 (L): CB 41.438 41.438 41.808 -0.370 RESID 10 (L): H 7.996 7.996 8.229 -0.233 RESID 11 (K): N 119.475 119.475 118.304 1.171 RESID 11 (K): HA 3.913 3.913 4.106 -0.193 RESID 11 (K): C 179.915 179.915 179.288 0.627 RESID 11 (K): CA 60.776 60.776 59.271 1.505 RESID 11 (K): CB 32.481 32.481 32.195 0.286 RESID 11 (K): H 8.621 8.621 8.024 0.597 RESID 12 (T): N 115.770 115.770 115.732 0.038 RESID 12 (T): HA 3.981 3.981 4.055 -0.074 RESID 12 (T): C 177.131 177.131 176.485 0.646 RESID 12 (T): CA 66.418 66.418 66.782 -0.364 RESID 12 (T): CB 68.863 68.863 68.644 0.219 RESID 12 (T): H 8.068 8.068 7.793 0.275 RESID 13 (R): N 122.076 122.076 121.559 0.517 RESID 13 (R): HA 4.128 4.128 4.072 0.056 RESID 13 (R): C 179.627 179.627 178.891 0.736 RESID 13 (R): CA 59.681 59.681 59.465 0.216 RESID 13 (R): CB 31.366 31.366 30.011 1.355 RESID 13 (R): H 7.998 7.998 7.701 0.297 RESID 14 (V): N 120.800 120.800 119.616 1.184 RESID 14 (V): HA 3.579 3.579 3.870 -0.291 RESID 14 (V): C 177.399 177.399 177.756 -0.357 RESID 14 (V): CA 67.328 67.328 65.105 2.223 RESID 14 (V): CB 31.290 31.290 31.175 0.115 RESID 14 (V): H 8.534 8.534 7.427 1.107 RESID 15 (A): N 122.924 122.924 122.211 0.713 RESID 15 (A): HA 4.191 4.191 4.073 0.118 RESID 15 (A): C 179.766 179.766 179.242 0.524 RESID 15 (A): CA 55.406 55.406 54.860 0.546 RESID 15 (A): CB 17.798 17.798 18.188 -0.390 RESID 15 (A): H 7.970 7.970 7.805 0.165 RESID 16 (A): N 121.404 121.404 121.718 -0.314 RESID 16 (A): HA 3.910 3.910 4.362 -0.452 RESID 16 (A): C 177.533 177.533 179.745 -2.212 RESID 16 (A): CA 54.718 54.718 54.542 0.176 RESID 16 (A): CB 18.066 18.066 18.534 -0.468 RESID 16 (A): H 8.038 8.038 8.097 -0.059 RESID 17 (L): N 120.033 120.033 118.476 1.557 RESID 17 (L): HA 4.064 4.064 3.896 0.168 RESID 17 (L): C 178.705 178.705 178.573 0.132 RESID 17 (L): CA 57.493 57.493 57.418 0.075 RESID 17 (L): CB 42.607 42.607 41.920 0.687 RESID 17 (L): H 7.951 7.951 7.620 0.331 RESID 18 (H): N 118.009 118.009 118.610 -0.601 RESID 18 (H): HA 4.014 4.014 4.024 -0.010 RESID 18 (H): C 177.934 177.934 176.638 1.296 RESID 18 (H): CA 60.325 60.325 60.036 0.289 RESID 18 (H): CB 28.703 28.703 30.027 -1.324 RESID 18 (H): H 8.339 8.339 8.080 0.259 RESID 19 (T): N 114.200 114.200 112.963 1.237 RESID 19 (T): HA 4.032 4.032 3.971 0.061 RESID 19 (T): C 175.507 175.507 176.988 -1.481 RESID 19 (T): CA 65.558 65.558 64.859 0.699 RESID 19 (T): CB 68.853 68.853 68.810 0.043 RESID 19 (T): H 7.667 7.667 7.646 0.021 RESID 20 (L): N 121.500 121.500 121.614 -0.114 RESID 20 (L): HA 4.135 4.135 4.165 -0.030 RESID 20 (L): C 177.597 177.597 176.842 0.755 RESID 20 (L): CA 57.326 57.326 56.711 0.616 RESID 20 (L): CB 43.485 43.485 42.298 1.187 RESID 20 (L): H 7.550 7.550 7.575 -0.025 RESID 21 (I): N 114.410 114.410 115.373 -0.963 RESID 21 (I): HA 3.837 3.837 4.053 -0.216 RESID 21 (I): C 176.555 176.555 175.838 0.717 RESID 21 (I): CA 61.401 61.401 60.089 1.312 RESID 21 (I): CB 36.924 36.924 37.508 -0.584 RESID 21 (I): H 8.381 8.381 7.347 1.034 RESID 22 (G): N 108.631 108.631 110.196 -1.565 RESID 22 (G): CA 48.174 48.174 46.187 1.987 RESID 22 (G): H 7.671 7.671 7.272 0.399 RESID 23 (P): HA 4.427 4.427 4.109 0.318 RESID 23 (P): C 177.167 177.167 178.098 -0.931 RESID 23 (P): CA 64.692 64.692 65.109 -0.417 RESID 23 (P): CB 32.179 32.179 31.535 0.644 RESID 24 (L): N 117.331 117.331 115.873 1.458 RESID 24 (L): HA 4.428 4.428 3.871 0.557 RESID 24 (L): C 178.065 178.065 178.016 0.049 RESID 24 (L): CA 54.289 54.289 57.221 -2.932 RESID 24 (L): CB 42.787 42.787 41.530 1.257 RESID 24 (L): H 7.894 7.894 7.594 0.300 RESID 25 (A): N 121.648 121.648 117.790 3.858 RESID 25 (A): HA 3.642 3.642 4.302 -0.660 RESID 25 (A): C 178.615 178.615 179.696 -1.081 RESID 25 (A): CA 55.294 55.294 53.679 1.615 RESID 25 (A): CB 19.113 19.113 18.669 0.444 RESID 25 (A): H 7.586 7.586 7.460 0.126 RESID 26 (S): N 109.404 109.404 113.423 -4.019 RESID 26 (S): HA 4.204 4.204 4.334 -0.130 RESID 26 (S): C 174.433 174.433 175.111 -0.678 RESID 26 (S): CA 58.969 58.969 60.362 -1.393 RESID 26 (S): CB 63.568 63.568 63.491 0.077 RESID 26 (S): H 8.090 8.090 8.116 -0.026 RESID 27 (Q): N 122.159 122.159 119.682 2.477 RESID 27 (Q): CA 57.101 57.101 54.552 2.549 RESID 27 (Q): CB 29.625 29.625 30.888 -1.263 RESID 27 (Q): H 7.889 7.889 7.534 0.355 RESID 30 (F): HA 4.581 4.581 4.744 -0.163 RESID 30 (F): C 175.397 175.397 175.396 0.001 RESID 30 (F): CA 55.975 55.975 57.840 -1.865 RESID 30 (F): CB 41.477 41.477 39.081 2.396 RESID 31 (S): N 122.483 122.483 122.489 -0.006 RESID 31 (S): CA 58.044 58.044 55.172 2.872 RESID 31 (S): CB 62.334 62.334 63.887 -1.553 RESID 31 (S): H 10.332 10.332 8.678 1.654 RESID 32 (P): HA 4.427 4.427 4.600 -0.173 RESID 32 (P): C 177.165 177.165 177.124 0.041 RESID 32 (P): CA 64.391 64.391 63.609 0.782 RESID 32 (P): CB 32.073 32.073 32.150 -0.077 RESID 33 (R): N 114.830 114.830 119.560 -4.730 RESID 33 (R): HA 4.298 4.298 4.404 -0.106 RESID 33 (R): C 175.978 175.978 175.740 0.238 RESID 33 (R): CA 55.219 55.219 55.239 -0.020 RESID 33 (R): CB 30.192 30.192 29.725 0.467 RESID 33 (R): H 7.627 7.627 7.818 -0.191 RESID 34 (F): N 121.713 121.713 120.447 1.266 RESID 34 (F): HA 4.373 4.373 4.359 0.014 RESID 34 (F): C 175.522 175.522 175.547 -0.025 RESID 34 (F): CA 58.188 58.188 58.604 -0.416 RESID 34 (F): CB 39.252 39.252 39.476 -0.224 RESID 34 (F): H 7.435 7.435 7.974 -0.539 RESID 35 (D): N 128.517 128.517 127.340 1.177 RESID 35 (D): HA 4.542 4.542 4.890 -0.348 RESID 35 (D): C 175.542 175.542 176.641 -1.099 RESID 35 (D): CA 53.301 53.301 54.110 -0.809 RESID 35 (D): CB 39.897 39.897 41.171 -1.274 RESID 35 (D): H 7.716 7.716 9.032 -1.316 RESID 36 (R): N 123.319 123.319 123.428 -0.109 RESID 36 (R): HA 3.591 3.591 4.473 -0.882 RESID 36 (R): C 177.713 177.713 176.898 0.815 RESID 36 (R): CA 58.393 58.393 57.115 1.278 RESID 36 (R): CB 30.127 30.127 30.368 -0.241 RESID 36 (R): H 7.986 7.986 8.230 -0.244 RESID 37 (Q): N 115.995 115.995 117.603 -1.608 RESID 37 (Q): HA 4.216 4.216 4.230 -0.014 RESID 37 (Q): C 176.758 176.758 177.320 -0.562 RESID 37 (Q): CA 57.449 57.449 57.633 -0.184 RESID 37 (Q): CB 27.855 27.855 28.830 -0.975 RESID 37 (Q): H 8.404 8.404 8.317 0.087 RESID 38 (L): N 118.578 118.578 118.815 -0.237 RESID 38 (L): HA 3.877 3.877 4.363 -0.486 RESID 38 (L): C 174.588 174.588 176.644 -2.056 RESID 38 (L): CA 55.229 55.229 54.995 0.234 RESID 38 (L): CB 42.962 42.962 43.045 -0.083 RESID 38 (L): H 7.200 7.200 7.956 -0.756 RESID 39 (F): N 116.297 116.297 119.219 -2.922 RESID 39 (F): HA 4.654 4.654 4.675 -0.021 RESID 39 (F): C 174.819 174.819 175.055 -0.236 RESID 39 (F): CA 56.468 56.468 57.263 -0.795 RESID 39 (F): CB 42.167 42.167 41.465 0.702 RESID 39 (F): H 7.643 7.643 7.465 0.178 RESID 40 (A): N 129.265 129.265 127.851 1.414 RESID 40 (A): HA 4.362 4.362 4.674 -0.312 RESID 40 (A): C 179.902 179.902 176.024 3.878 RESID 40 (A): CA 53.050 53.050 51.574 1.476 RESID 40 (A): CB 19.621 19.621 18.856 0.765 RESID 40 (A): H 11.522 11.522 8.758 2.764 RESID 41 (C): N 119.133 119.133 120.009 -0.876 RESID 41 (C): HA 4.157 4.157 4.428 -0.271 RESID 41 (C): C 174.235 174.235 174.248 -0.013 RESID 41 (C): CA 58.841 58.841 59.368 -0.527 RESID 41 (C): CB 28.192 28.192 29.596 -1.404 RESID 41 (C): H 9.485 9.485 8.609 0.876 RESID 42 (R): N 122.708 122.708 123.340 -0.632 RESID 42 (R): HA 4.452 4.452 4.362 0.090 RESID 42 (R): C 177.110 177.110 176.004 1.106 RESID 42 (R): CA 55.230 55.230 56.368 -1.138 RESID 42 (R): CB 29.559 29.559 30.382 -0.823 RESID 42 (R): H 8.436 8.436 8.612 -0.176 RESID 43 (G): N 108.436 108.436 108.376 0.060 RESID 43 (G): C 173.531 173.531 174.101 -0.570 RESID 43 (G): CA 45.512 45.512 45.051 0.461 RESID 43 (G): H 7.740 7.740 8.132 -0.392 RESID 44 (A): N 122.462 122.462 124.090 -1.628 RESID 44 (A): HA 4.518 4.518 4.383 0.135 RESID 44 (A): C 176.735 176.735 175.563 1.172 RESID 44 (A): CA 52.442 52.442 51.963 0.479 RESID 44 (A): CB 20.752 20.752 20.106 0.646 RESID 44 (A): H 8.401 8.401 8.575 -0.174 RESID 45 (R): N 114.663 114.663 118.144 -3.481 RESID 45 (R): HA 4.981 4.981 4.722 0.259 RESID 45 (R): C 177.959 177.959 176.600 1.359 RESID 45 (R): CA 53.884 53.884 55.581 -1.697 RESID 45 (R): CB 32.076 32.076 32.429 -0.353 RESID 45 (R): H 8.016 8.016 7.657 0.359 RESID 46 (L): N 124.360 124.360 123.739 0.621 RESID 46 (L): HA 4.051 4.051 4.213 -0.162 RESID 46 (L): C 179.163 179.163 177.995 1.168 RESID 46 (L): CA 58.823 58.823 56.608 2.215 RESID 46 (L): CB 41.630 41.630 42.202 -0.572 RESID 46 (L): H 8.934 8.934 9.087 -0.153 RESID 47 (G): N 103.202 103.202 105.952 -2.750 RESID 47 (G): C 175.652 175.652 175.881 -0.229 RESID 47 (G): CA 46.941 46.941 47.007 -0.066 RESID 47 (G): H 9.370 9.370 8.539 0.831 RESID 48 (D): N 121.215 121.215 120.832 0.383 RESID 48 (D): HA 4.353 4.353 4.514 -0.161 RESID 48 (D): C 178.160 178.160 177.720 0.440 RESID 48 (D): CA 57.534 57.534 56.630 0.904 RESID 48 (D): CB 40.579 40.579 41.419 -0.841 RESID 48 (D): H 7.664 7.664 7.888 -0.224 RESID 49 (Y): N 120.041 120.041 119.207 0.834 RESID 49 (Y): HA 3.953 3.953 4.376 -0.423 RESID 49 (Y): C 177.558 177.558 177.911 -0.353 RESID 49 (Y): CA 60.713 60.713 60.997 -0.284 RESID 49 (Y): CB 37.613 37.613 38.531 -0.918 RESID 49 (Y): H 7.226 7.226 7.446 -0.220 RESID 50 (L): N 120.180 120.180 120.261 -0.081 RESID 50 (L): HA 4.077 4.077 4.127 -0.050 RESID 50 (L): C 177.830 177.830 178.961 -1.131 RESID 50 (L): CA 58.139 58.139 57.932 0.207 RESID 50 (L): CB 41.229 41.229 42.006 -0.777 RESID 50 (L): H 7.456 7.456 7.998 -0.542 RESID 51 (T): N 115.985 115.985 114.210 1.775 RESID 51 (T): HA 3.961 3.961 4.067 -0.106 RESID 51 (T): C 176.085 176.085 176.786 -0.701 RESID 51 (T): CA 66.997 66.997 66.381 0.616 RESID 51 (T): CB 68.571 68.571 68.535 0.036 RESID 51 (T): H 8.048 8.048 7.797 0.251 RESID 52 (E): N 121.979 121.979 120.180 1.799 RESID 52 (E): HA 4.183 4.183 4.262 -0.079 RESID 52 (E): C 178.558 178.558 178.135 0.423 RESID 52 (E): CA 60.443 60.443 58.722 1.721 RESID 52 (E): CB 28.770 28.770 29.684 -0.914 RESID 52 (E): H 7.467 7.467 7.828 -0.361 RESID 53 (A): N 123.055 123.055 122.364 0.691 RESID 53 (A): HA 4.332 4.332 4.188 0.144 RESID 53 (A): C 179.511 179.511 179.632 -0.121 RESID 53 (A): CA 55.429 55.429 54.995 0.434 RESID 53 (A): CB 17.029 17.029 18.243 -1.214 RESID 53 (A): H 8.063 8.063 7.643 0.420 RESID 54 (E): N 116.721 116.721 118.750 -2.029 RESID 54 (E): HA 3.898 3.898 4.051 -0.153 RESID 54 (E): C 180.024 180.024 178.749 1.275 RESID 54 (E): CA 60.324 60.324 59.566 0.758 RESID 54 (E): CB 28.967 28.967 29.781 -0.814 RESID 54 (E): H 8.396 8.396 8.209 0.187 RESID 55 (E): N 122.383 122.383 118.767 3.616 RESID 55 (E): HA 4.024 4.024 4.261 -0.237 RESID 55 (E): C 179.390 179.390 179.267 0.123 RESID 55 (E): CA 59.609 59.609 58.724 0.885 RESID 55 (E): CB 29.203 29.203 29.619 -0.416 RESID 55 (E): H 8.509 8.509 7.758 0.751 RESID 56 (S): N 118.392 118.392 115.403 2.989 RESID 56 (S): HA 3.806 3.806 4.267 -0.461 RESID 56 (S): C 176.327 176.327 175.921 0.406 RESID 56 (S): CA 62.239 62.239 61.340 0.899 RESID 56 (S): CB 63.549 63.549 63.045 0.504 RESID 56 (S): H 8.920 8.920 7.650 1.270 RESID 57 (L): N 122.726 122.726 122.070 0.656 RESID 57 (L): HA 4.069 4.069 4.150 -0.081 RESID 57 (L): C 178.015 178.015 178.124 -0.109 RESID 57 (L): CA 58.403 58.403 57.671 0.732 RESID 57 (L): CB 40.841 40.841 42.169 -1.328 RESID 57 (L): H 7.990 7.990 7.495 0.495 RESID 58 (T): N 117.384 117.384 110.870 6.514 RESID 58 (T): HA 4.237 4.237 4.069 0.168 RESID 58 (T): C 177.853 177.853 176.555 1.298 RESID 58 (T): CA 66.700 66.700 65.857 0.843 RESID 58 (T): CB 68.472 68.472 68.843 -0.371 RESID 58 (T): H 8.036 8.036 7.716 0.320 RESID 59 (H): N 121.598 121.598 120.639 0.959 RESID 59 (H): CA 58.257 58.257 59.410 -1.153 RESID 59 (H): CB 30.241 30.241 30.253 -0.012 RESID 59 (H): H 8.306 8.306 7.759 0.547 RESID 61 (E): HA 3.731 3.731 3.933 -0.202 RESID 61 (E): C 178.397 178.397 178.215 0.182 RESID 61 (E): CA 60.559 60.559 59.416 1.143 RESID 61 (E): CB 29.474 29.474 29.525 -0.051 RESID 62 (A): N 120.523 120.523 121.568 -1.045 RESID 62 (A): HA 4.206 4.206 3.995 0.211 RESID 62 (A): C 178.841 178.841 178.853 -0.012 RESID 62 (A): CA 55.461 55.461 54.748 0.713 RESID 62 (A): CB 17.776 17.776 18.427 -0.651 RESID 62 (A): H 7.727 7.727 7.432 0.295 RESID 63 (A): N 120.024 120.024 119.692 0.332 RESID 63 (A): HA 4.182 4.182 4.354 -0.172 RESID 63 (A): C 179.925 179.925 179.362 0.563 RESID 63 (A): CA 55.331 55.331 54.266 1.065 RESID 63 (A): CB 18.250 18.250 18.689 -0.439 RESID 63 (A): H 7.834 7.834 7.459 0.375 RESID 64 (V): N 119.517 119.517 118.803 0.714 RESID 64 (V): HA 3.517 3.517 3.677 -0.160 RESID 64 (V): C 179.711 179.711 177.353 2.358 RESID 64 (V): CA 66.214 66.214 65.454 0.760 RESID 64 (V): CB 31.623 31.623 31.372 0.251 RESID 64 (V): H 8.505 8.505 7.494 1.011 RESID 65 (N): N 119.510 119.510 116.831 2.679 RESID 65 (N): HA 4.443 4.443 4.489 -0.046 RESID 65 (N): C 177.042 177.042 176.906 0.136 RESID 65 (N): CA 55.956 55.956 55.221 0.735 RESID 65 (N): CB 38.308 38.308 38.563 -0.255 RESID 65 (N): H 8.104 8.104 7.683 0.421 RESID 66 (Q): N 116.880 116.880 117.788 -0.908 RESID 66 (Q): HA 4.247 4.247 4.300 -0.053 RESID 66 (Q): C 176.836 176.836 176.614 0.222 RESID 66 (Q): CA 56.373 56.373 56.851 -0.478 RESID 66 (Q): CB 29.380 29.380 29.467 -0.087 RESID 66 (Q): H 7.936 7.936 7.417 0.519 RESID 67 (G): N 108.555 108.555 107.659 0.896 RESID 67 (G): C 174.530 174.530 173.722 0.808 RESID 67 (G): CA 46.264 46.264 44.487 1.777 RESID 67 (G): H 7.878 7.878 7.756 0.122 RESID 68 (D): N 119.205 119.205 121.739 -2.534 RESID 68 (D): HA 4.768 4.768 4.882 -0.114 RESID 68 (D): C 175.429 175.429 175.365 0.064 RESID 68 (D): CA 52.329 52.329 54.088 -1.759 RESID 68 (D): CB 40.169 40.169 41.753 -1.584 RESID 68 (D): H 7.719 7.719 7.773 -0.054 RESID 69 (A): N 127.348 127.348 128.084 -0.736 RESID 69 (A): HA 3.926 3.926 4.166 -0.240 RESID 69 (A): C 180.433 180.433 178.843 1.590 RESID 69 (A): CA 55.674 55.674 54.398 1.276 RESID 69 (A): CB 19.046 19.046 19.156 -0.110 RESID 69 (A): H 8.192 8.192 8.728 -0.536 RESID 70 (T): N 114.481 114.481 113.994 0.487 RESID 70 (T): HA 4.002 4.002 4.036 -0.034 RESID 70 (T): C 176.469 176.469 176.474 -0.005 RESID 70 (T): CA 66.005 66.005 66.198 -0.193 RESID 70 (T): CB 68.600 68.600 68.863 -0.263 RESID 70 (T): H 8.411 8.411 8.451 -0.040 RESID 71 (R): N 123.465 123.465 121.010 2.455 RESID 71 (R): HA 4.146 4.146 4.500 -0.354 RESID 71 (R): C 178.134 178.134 178.529 -0.395 RESID 71 (R): CA 58.685 58.685 59.035 -0.350 RESID 71 (R): CB 30.608 30.608 30.044 0.563 RESID 71 (R): H 7.479 7.479 7.849 -0.370 RESID 72 (V): N 118.464 118.464 120.233 -1.769 RESID 72 (V): HA 3.317 3.317 3.834 -0.517 RESID 72 (V): C 176.705 176.705 177.727 -1.022 RESID 72 (V): CA 67.074 67.074 65.044 2.030 RESID 72 (V): CB 31.990 31.990 31.213 0.777 RESID 72 (V): H 8.226 8.226 7.489 0.737 RESID 73 (A): N 118.705 118.705 122.750 -4.045 RESID 73 (A): HA 4.004 4.004 4.176 -0.172 RESID 73 (A): C 180.225 180.225 179.708 0.517 RESID 73 (A): CA 55.396 55.396 55.013 0.383 RESID 73 (A): CB 18.051 18.051 18.377 -0.326 RESID 73 (A): H 7.569 7.569 7.808 -0.239 RESID 74 (W): N 117.992 117.992 119.871 -1.879 RESID 74 (W): HA 4.290 4.290 4.408 -0.118 RESID 74 (W): C 179.152 179.152 177.271 1.881 RESID 74 (W): CA 61.147 61.147 59.353 1.794 RESID 74 (W): CB 29.408 29.408 29.556 -0.148 RESID 74 (W): H 7.698 7.698 8.066 -0.368 RESID 75 (L): N 120.018 120.018 120.633 -0.615 RESID 75 (L): HA 3.802 3.802 3.630 0.172 RESID 75 (L): C 179.167 179.167 178.724 0.443 RESID 75 (L): CA 57.770 57.770 57.160 0.610 RESID 75 (L): CB 43.478 43.478 40.978 2.500 RESID 75 (L): H 8.701 8.701 7.487 1.214 RESID 76 (A): N 121.674 121.674 121.861 -0.187 RESID 76 (A): HA 3.849 3.849 3.940 -0.091 RESID 76 (A): C 179.966 179.966 179.763 0.203 RESID 76 (A): CA 55.837 55.837 55.153 0.685 RESID 76 (A): CB 18.139 18.139 18.169 -0.030 RESID 76 (A): H 8.918 8.918 7.987 0.931 RESID 77 (E): N 118.509 118.509 118.039 0.470 RESID 77 (E): HA 3.909 3.909 3.996 -0.087 RESID 77 (E): C 178.967 178.967 179.108 -0.141 RESID 77 (E): CA 59.363 59.363 59.178 0.185 RESID 77 (E): CB 29.436 29.436 29.681 -0.245 RESID 77 (E): H 7.495 7.495 8.004 -0.509 RESID 78 (R): N 121.040 121.040 119.397 1.643 RESID 78 (R): HA 3.796 3.796 4.022 -0.226 RESID 78 (R): C 178.108 178.108 178.437 -0.329 RESID 78 (R): CA 58.581 58.581 59.029 -0.448 RESID 78 (R): CB 29.491 29.491 29.982 -0.491 RESID 78 (R): H 7.709 7.709 7.627 0.082 RESID 79 (L): N 119.560 119.560 119.955 -0.395 RESID 79 (L): HA 4.253 4.253 4.049 0.204 RESID 79 (L): C 178.451 178.451 178.224 0.227 RESID 79 (L): CA 57.432 57.432 57.370 0.062 RESID 79 (L): CB 41.446 41.446 41.939 -0.493 RESID 79 (L): H 8.562 8.562 7.865 0.697 RESID 80 (A): N 120.047 120.047 121.046 -0.999 RESID 80 (A): HA 3.822 3.822 4.021 -0.199 RESID 80 (A): C 179.778 179.778 179.374 0.404 RESID 80 (A): CA 56.013 56.013 54.932 1.081 RESID 80 (A): CB 17.750 17.750 18.056 -0.306 RESID 80 (A): H 8.073 8.073 7.637 0.436 RESID 81 (A): N 119.605 119.605 120.719 -1.114 RESID 81 (A): HA 4.121 4.121 4.343 -0.222 RESID 81 (A): C 180.969 180.969 179.732 1.237 RESID 81 (A): CA 55.027 55.027 54.398 0.630 RESID 81 (A): CB 18.265 18.265 18.636 -0.371 RESID 81 (A): H 7.517 7.517 7.627 -0.110 RESID 82 (Q): N 120.268 120.268 117.615 2.653 RESID 82 (Q): HA 3.577 3.577 4.037 -0.460 RESID 82 (Q): C 178.713 178.713 178.389 0.324 RESID 82 (Q): CA 59.724 59.724 58.514 1.210 RESID 82 (Q): CB 28.109 28.109 28.783 -0.674 RESID 82 (Q): H 8.290 8.290 7.626 0.664 RESID 83 (I): N 118.450 118.450 120.790 -2.340 RESID 83 (I): HA 3.541 3.541 3.573 -0.032 RESID 83 (I): C 177.811 177.811 177.848 -0.037 RESID 83 (I): CA 65.755 65.755 65.670 0.085 RESID 83 (I): CB 38.379 38.379 37.866 0.513 RESID 83 (I): H 8.779 8.779 7.620 1.159 RESID 84 (E): N 118.709 118.709 118.825 -0.116 RESID 84 (E): HA 3.953 3.953 4.015 -0.062 RESID 84 (E): C 178.940 178.940 179.091 -0.151 RESID 84 (E): CA 59.557 59.557 59.307 0.250 RESID 84 (E): CB 29.321 29.321 29.202 0.119 RESID 84 (E): H 7.885 7.885 7.720 0.165 RESID 85 (A): N 120.392 120.392 121.919 -1.527 RESID 85 (A): HA 4.156 4.156 4.164 -0.008 RESID 85 (A): C 181.291 181.291 179.618 1.673 RESID 85 (A): CA 55.262 55.262 54.808 0.454 RESID 85 (A): CB 18.839 18.839 18.832 0.007 RESID 85 (A): H 8.013 8.013 7.558 0.455 RESID 86 (L): N 118.589 118.589 118.602 -0.013 RESID 86 (L): HA 4.051 4.051 4.196 -0.145 RESID 86 (L): C 178.323 178.323 179.350 -1.027 RESID 86 (L): CA 58.121 58.121 57.660 0.461 RESID 86 (L): CB 42.757 42.757 41.953 0.804 RESID 86 (L): H 8.266 8.266 8.088 0.178 RESID 87 (Q): N 119.915 119.915 117.966 1.949 RESID 87 (Q): HA 3.716 3.716 3.974 -0.258 RESID 87 (Q): C 178.971 178.971 178.615 0.356 RESID 87 (Q): CA 59.810 59.810 59.205 0.605 RESID 87 (Q): CB 28.316 28.316 28.653 -0.337 RESID 87 (Q): H 8.933 8.933 7.888 1.045 RESID 88 (R): N 118.312 118.312 119.421 -1.109 RESID 88 (R): HA 4.058 4.058 4.137 -0.079 RESID 88 (R): C 179.306 179.306 178.584 0.722 RESID 88 (R): CA 59.434 59.434 58.967 0.467 RESID 88 (R): CB 30.288 30.288 30.417 -0.129 RESID 88 (R): H 7.975 7.975 7.766 0.209 RESID 89 (E): N 119.678 119.678 119.175 0.503 RESID 89 (E): HA 4.180 4.180 4.152 0.028 RESID 89 (E): C 178.781 178.781 178.098 0.683 RESID 89 (E): CA 58.180 58.180 58.819 -0.639 RESID 89 (E): CB 29.526 29.526 29.700 -0.174 RESID 89 (E): H 7.729 7.729 7.656 0.073 RESID 90 (A): N 121.010 121.010 120.860 0.150 RESID 90 (A): HA 3.918 3.918 4.235 -0.317 RESID 90 (A): C 177.601 177.601 178.988 -1.387 RESID 90 (A): CA 54.499 54.499 54.696 -0.197 RESID 90 (A): CB 18.320 18.320 18.619 -0.299 RESID 90 (A): H 8.294 8.294 7.728 0.566 RESID 91 (A): N 119.888 119.888 121.171 -1.283 RESID 91 (A): HA 4.167 4.167 4.245 -0.078 RESID 91 (A): C 179.459 179.459 179.171 0.288 RESID 91 (A): CA 54.453 54.453 54.509 -0.056 RESID 91 (A): CB 18.452 18.452 18.602 -0.150 RESID 91 (A): H 7.809 7.809 7.771 0.038 RESID 92 (T): N 112.361 112.361 110.324 2.037 RESID 92 (T): HA 4.079 4.079 4.221 -0.142 RESID 92 (T): C 175.581 175.581 176.148 -0.567 RESID 92 (T): CA 64.462 64.462 64.109 0.353 RESID 92 (T): CB 69.311 69.311 69.236 0.075 RESID 92 (T): H 7.746 7.746 7.780 -0.034 RESID 93 (A): N 124.435 124.435 123.905 0.530 RESID 93 (A): HA 4.160 4.160 4.310 -0.150 RESID 93 (A): C 178.916 178.916 178.840 0.076 RESID 93 (A): CA 54.192 54.192 54.506 -0.314 RESID 93 (A): CB 19.195 19.195 18.255 0.941 RESID 93 (A): H 8.014 8.014 7.567 0.447 RESID 94 (T): N 111.825 111.825 110.578 1.247 RESID 94 (T): HA 4.081 4.081 3.934 0.147 RESID 94 (T): C 175.073 175.073 174.880 0.193 RESID 94 (T): CA 63.792 63.792 64.109 -0.317 RESID 94 (T): CB 69.500 69.500 68.565 0.935 RESID 94 (T): H 7.831 7.831 7.614 0.217 RESID 95 (L): N 122.996 122.996 120.121 2.875 RESID 95 (L): HA 4.220 4.220 4.419 -0.199 RESID 95 (L): C 177.650 177.650 178.131 -0.481 RESID 95 (L): CA 56.214 56.214 55.911 0.303 RESID 95 (L): CB 42.163 42.163 42.227 -0.064 RESID 95 (L): H 7.725 7.725 7.261 0.464 RESID 96 (R): N 119.935 119.935 116.605 3.330 RESID 96 (R): CA 56.498 56.498 57.527 -1.029 RESID 96 (R): CB 30.354 30.354 30.806 -0.452 RESID 96 (R): H 7.986 7.986 7.505 0.481 RESID 97 (R): HA 4.214 4.214 4.611 -0.397 RESID 97 (R): C 176.534 176.534 175.651 0.883 RESID 97 (R): CA 57.993 57.993 55.816 2.177 RESID 97 (R): CB 30.462 30.462 30.265 0.197 RESID 98 (H): N 120.885 120.885 116.743 4.142 RESID 98 (H): HA 4.531 4.531 4.798 -0.267 RESID 98 (H): C 175.616 175.616 175.421 0.195 RESID 98 (H): CA 56.712 56.712 56.154 0.558 RESID 98 (H): CB 30.436 30.436 30.277 0.159 RESID 98 (H): H 7.985 7.985 8.183 -0.198 RESID 99 (E): N 121.579 121.579 119.329 2.250 RESID 99 (E): HA 4.170 4.170 4.325 -0.155 RESID 99 (E): C 176.359 176.359 176.851 -0.492 RESID 99 (E): CA 57.113 57.113 57.555 -0.442 RESID 99 (E): CB 30.204 30.204 30.590 -0.386 RESID 99 (E): H 8.333 8.333 8.157 0.176 RESID 100 (N): N 118.944 118.944 116.305 2.639 RESID 100 (N): HA 4.622 4.622 4.889 -0.267 RESID 100 (N): C 175.239 175.239 176.295 -1.056 RESID 100 (N): CA 53.455 53.455 53.919 -0.464 RESID 100 (N): CB 38.866 38.866 39.689 -0.823 RESID 100 (N): H 8.394 8.394 8.746 -0.352 RESID 101 (A): N 123.286 123.286 122.725 0.561 RESID 101 (A): HA 4.161 4.161 4.231 -0.070 RESID 101 (A): C 177.232 177.232 177.580 -0.348 RESID 101 (A): CA 53.210 53.210 53.349 -0.139 RESID 101 (A): CB 19.177 19.177 18.970 0.207 RESID 101 (A): H 8.063 8.063 8.527 -0.464 RESID 102 (H): N 116.894 116.894 118.005 -1.111 RESID 102 (H): HA 4.556 4.556 4.510 0.046 RESID 102 (H): C 178.255 178.255 176.876 1.379 RESID 102 (H): CA 58.376 58.376 59.292 -0.916 RESID 102 (H): CB 30.152 30.152 29.651 0.501 RESID 102 (H): H 8.200 8.200 8.252 -0.052 RESID 103 (L): N 124.186 124.186 118.907 5.279 RESID 103 (L): HA 4.090 4.090 4.133 -0.043 RESID 103 (L): CA 58.459 58.459 59.181 -0.722 RESID 103 (L): CB 41.211 41.211 40.320 0.891 RESID 103 (L): H 8.661 8.661 8.440 0.221 RESID 104 (P): HA 4.309 4.309 4.482 -0.173 RESID 104 (P): C 177.863 177.863 176.431 1.432 RESID 104 (P): CA 64.059 64.059 63.017 1.042 RESID 104 (P): CB 31.861 31.861 32.008 -0.147 RESID 105 (G): N 108.757 108.757 106.682 2.075 RESID 105 (G): C 175.315 175.315 173.192 2.123 RESID 105 (G): CA 46.047 46.047 45.471 0.576 RESID 105 (G): H 8.699 8.699 7.471 1.228 RESID 106 (G): N 108.954 108.954 110.885 -1.931 RESID 106 (G): CA 46.566 46.566 46.033 0.533 RESID 106 (G): H 8.267 8.267 8.384 -0.117 RESID 108 (L): HA 4.004 4.004 4.034 -0.030 RESID 108 (L): C 178.535 178.535 178.466 0.069 RESID 108 (L): CA 57.940 57.940 57.716 0.224 RESID 108 (L): CB 42.040 42.040 41.069 0.971 RESID 109 (H): N 117.872 117.872 116.541 1.331 RESID 109 (H): HA 4.074 4.074 4.317 -0.243 RESID 109 (H): C 178.079 178.079 176.701 1.378 RESID 109 (H): CA 60.604 60.604 59.809 0.796 RESID 109 (H): CB 30.100 30.100 29.316 0.784 RESID 109 (H): H 8.122 8.122 7.982 0.140 RESID 110 (A): N 122.573 122.573 122.203 0.370 RESID 110 (A): HA 4.144 4.144 4.346 -0.202 RESID 110 (A): C 179.952 179.952 179.571 0.381 RESID 110 (A): CA 54.979 54.979 54.872 0.107 RESID 110 (A): CB 17.982 17.982 18.667 -0.685 RESID 110 (A): H 7.850 7.850 7.852 -0.002 RESID 111 (R): N 119.357 119.357 118.468 0.889 RESID 111 (R): HA 3.888 3.888 4.126 -0.238 RESID 111 (R): C 177.596 177.596 178.813 -1.217 RESID 111 (R): CA 58.417 58.417 58.978 -0.561 RESID 111 (R): CB 30.090 30.090 29.975 0.115 RESID 111 (R): H 7.904 7.904 7.446 0.458 RESID 112 (L): N 119.046 119.046 118.913 0.133 RESID 112 (L): HA 4.013 4.013 4.045 -0.032 RESID 112 (L): C 178.001 178.001 179.157 -1.156 RESID 112 (L): CA 58.597 58.597 58.601 -0.004 RESID 112 (L): CB 41.529 41.529 42.078 -0.549 RESID 112 (L): H 8.174 8.174 8.221 -0.047 RESID 113 (A): N 119.436 119.436 119.487 -0.051 RESID 113 (A): CA 55.060 55.060 54.923 0.137 RESID 113 (A): CB 17.887 17.887 18.603 -0.716 RESID 113 (A): H 7.676 7.676 8.053 -0.377 RESID 121 (R): HA 4.077 4.077 4.060 0.017 RESID 121 (R): C 179.291 179.291 178.544 0.747 RESID 121 (R): CA 59.527 59.527 59.139 0.388 RESID 121 (R): CB 30.210 30.210 30.067 0.143 RESID 122 (L): N 121.026 121.026 119.715 1.311 RESID 122 (L): HA 3.966 3.966 4.093 -0.127 RESID 122 (L): C 179.517 179.517 179.197 0.320 RESID 122 (L): CA 58.000 58.000 57.748 0.252 RESID 122 (L): CB 42.883 42.883 41.917 0.966 RESID 122 (L): H 8.661 8.661 7.576 1.085 RESID 123 (L): N 119.671 119.671 119.026 0.645 RESID 123 (L): HA 3.901 3.901 4.019 -0.118 RESID 123 (L): C 179.233 179.233 178.327 0.906 RESID 123 (L): CA 58.229 58.229 57.422 0.807 RESID 123 (L): CB 42.000 42.000 41.784 0.216 RESID 123 (L): H 8.579 8.579 7.624 0.955 RESID 124 (A): N 121.750 121.750 122.417 -0.667 RESID 124 (A): HA 4.178 4.178 4.002 0.176 RESID 124 (A): C 181.255 181.255 179.586 1.669 RESID 124 (A): CA 55.338 55.338 55.024 0.314 RESID 124 (A): CB 17.837 17.837 18.039 -0.202 RESID 124 (A): H 7.780 7.780 7.509 0.271 RESID 125 (M): N 118.687 118.687 117.062 1.625 RESID 125 (M): HA 4.127 4.127 4.029 0.098 RESID 125 (M): C 178.615 178.615 178.680 -0.065 RESID 125 (M): CA 59.278 59.278 59.408 -0.130 RESID 125 (M): CB 34.085 34.085 32.545 1.540 RESID 125 (M): H 8.104 8.104 7.833 0.271 RESID 126 (K): N 121.762 121.762 118.207 3.555 RESID 126 (K): HA 3.700 3.700 3.952 -0.252 RESID 126 (K): C 177.479 177.479 179.026 -1.547 RESID 126 (K): CA 60.775 60.775 59.748 1.026 RESID 126 (K): CB 32.952 32.952 32.177 0.775 RESID 126 (K): H 8.824 8.824 7.664 1.160 RESID 127 (N): N 117.520 117.520 118.390 -0.870 RESID 127 (N): CA 56.627 56.627 55.835 0.792 RESID 127 (N): CB 38.716 38.716 38.406 0.310 RESID 127 (N): H 8.578 8.578 7.896 0.682 RESID 130 (E): C 179.911 179.911 178.843 1.068 RESID 130 (E): CA 60.226 60.226 59.002 1.224 RESID 131 (Q): N 120.204 120.204 118.285 1.919 RESID 131 (Q): HA 4.075 4.075 4.099 -0.024 RESID 131 (Q): C 178.766 178.766 178.745 0.021 RESID 131 (Q): CA 59.058 59.058 58.727 0.331 RESID 131 (Q): CB 28.111 28.111 28.788 -0.677 RESID 131 (Q): H 7.990 7.990 7.660 0.330 RESID 132 (R): N 118.672 118.672 117.342 1.330 RESID 132 (R): CA 58.869 58.869 58.239 0.630 RESID 132 (R): CB 30.943 30.943 30.594 0.349 RESID 132 (R): H 7.697 7.697 7.483 0.214 RESID 134 (A): HA 3.900 3.900 4.005 -0.105 RESID 134 (A): C 178.828 178.828 179.049 -0.221 RESID 134 (A): CA 54.432 54.432 55.209 -0.777 RESID 134 (A): CB 18.043 18.043 17.990 0.053 RESID 135 (E): N 115.151 115.151 117.447 -2.296 RESID 135 (E): HA 4.027 4.027 4.156 -0.129 RESID 135 (E): C 177.360 177.360 178.230 -0.870 RESID 135 (E): CA 58.338 58.338 58.513 -0.175 RESID 135 (E): CB 30.388 30.388 29.651 0.737 RESID 135 (E): H 7.148 7.148 8.331 -1.183 RESID 136 (R): N 116.876 116.876 118.532 -1.656 RESID 136 (R): HA 4.219 4.219 4.340 -0.121 RESID 136 (R): C 175.302 175.302 177.003 -1.701 RESID 136 (R): CA 56.057 56.057 56.374 -0.317 RESID 136 (R): CB 31.929 31.929 31.112 0.817 RESID 136 (R): H 7.712 7.712 7.420 0.292 RESID 137 (H): N 120.683 120.683 116.512 4.171 RESID 137 (H): HA 3.452 3.452 4.344 -0.892 RESID 137 (H): C 174.329 174.329 174.510 -0.181 RESID 137 (H): CA 55.542 55.542 57.696 -2.154 RESID 137 (H): CB 26.790 26.790 28.153 -1.363 RESID 137 (H): H 8.557 8.557 7.967 0.590 RESID 138 (D): N 121.628 121.628 119.352 2.276 RESID 138 (D): HA 4.950 4.950 4.952 -0.002 RESID 138 (D): CA 52.035 52.035 52.975 -0.940 RESID 138 (D): CB 43.368 43.368 42.256 1.112 RESID 138 (D): H 7.174 7.174 8.162 -0.988 RESID 139 (P): HA 4.510 4.510 4.258 0.252 RESID 139 (P): C 179.265 179.265 177.821 1.444 RESID 139 (P): CA 64.951 64.951 64.792 0.159 RESID 139 (P): CB 32.417 32.417 31.954 0.463 RESID 140 (Q): N 118.823 118.823 116.141 2.682 RESID 140 (Q): HA 4.088 4.088 4.129 -0.041 RESID 140 (Q): C 179.061 179.061 178.024 1.037 RESID 140 (Q): CA 58.815 58.815 58.498 0.317 RESID 140 (Q): CB 27.887 27.887 28.243 -0.356 RESID 140 (Q): H 8.669 8.669 8.686 -0.017 RESID 141 (L): N 120.109 120.109 116.349 3.760 RESID 141 (L): HA 4.151 4.151 4.502 -0.351 RESID 141 (L): C 178.743 178.743 178.287 0.456 RESID 141 (L): CA 57.359 57.359 56.647 0.712 RESID 141 (L): CB 42.759 42.759 41.300 1.459 RESID 141 (L): H 7.661 7.661 7.399 0.262 RESID 142 (A): N 120.460 120.460 122.198 -1.738 RESID 142 (A): HA 3.613 3.613 4.100 -0.487 RESID 142 (A): C 180.268 180.268 179.410 0.858 RESID 142 (A): CA 55.433 55.433 54.566 0.868 RESID 142 (A): CB 17.591 17.591 18.570 -0.979 RESID 142 (A): H 7.437 7.437 7.395 0.042 RESID 143 (R): N 117.259 117.259 118.188 -0.929 RESID 143 (R): CA 59.331 59.331 59.633 -0.302 RESID 143 (R): H 7.534 7.534 7.788 -0.254 RESID 144 (E): C 179.443 179.443 179.103 0.340 RESID 144 (E): CA 59.745 59.745 59.093 0.652 RESID 144 (E): H 7.810 7.810 7.513 0.297 RESID 145 (I): N 121.035 121.035 119.575 1.460 RESID 145 (I): HA 3.410 3.410 3.629 -0.219 RESID 145 (I): C 177.819 177.819 177.864 -0.045 RESID 145 (I): CA 66.770 66.770 65.635 1.135 RESID 145 (I): CB 38.000 38.000 38.025 -0.025 RESID 145 (I): H 8.316 8.316 8.043 0.273 RESID 146 (T): N 116.220 116.220 115.853 0.367 RESID 146 (T): HA 3.983 3.983 3.905 0.078 RESID 146 (T): C 176.625 176.625 176.302 0.323 RESID 146 (T): CA 66.794 66.794 67.296 -0.502 RESID 146 (T): CB 68.784 68.784 68.724 0.060 RESID 146 (T): H 7.952 7.952 7.525 0.427 RESID 147 (A): N 123.814 123.814 123.794 0.020 RESID 147 (A): CA 55.152 55.152 54.850 0.302 RESID 147 (A): CB 18.042 18.042 18.188 -0.146 RESID 147 (A): H 7.770 7.770 7.584 0.186 RESID 149 (D): HA 4.467 4.467 4.369 0.098 RESID 149 (D): C 179.324 179.324 178.548 0.776 RESID 149 (D): CA 56.626 56.626 58.348 -1.722 RESID 149 (D): CB 40.891 40.891 40.730 0.161 RESID 150 (E): N 120.914 120.914 120.069 0.845 RESID 150 (E): HA 4.071 4.071 4.137 -0.066 RESID 150 (E): C 179.556 179.556 178.988 0.568 RESID 150 (E): CA 59.908 59.908 58.976 0.932 RESID 150 (E): CB 29.215 29.215 29.755 -0.540 RESID 150 (E): H 7.982 7.982 7.625 0.357 RESID 151 (R): N 119.607 119.607 119.008 0.599 RESID 151 (R): HA 3.935 3.935 4.148 -0.213 RESID 151 (R): C 179.660 179.660 178.816 0.844 RESID 151 (R): CA 59.742 59.742 58.207 1.535 RESID 151 (R): CB 30.972 30.972 29.965 1.007 RESID 151 (R): H 7.841 7.841 7.575 0.266 RESID 152 (L): N 123.664 123.664 120.314 3.350 RESID 152 (L): HA 3.856 3.856 4.173 -0.317 RESID 152 (L): C 178.669 178.669 178.294 0.375 RESID 152 (L): CA 58.514 58.514 58.296 0.218 RESID 152 (L): CB 42.154 42.154 42.022 0.132 RESID 152 (L): H 8.990 8.990 7.789 1.201 RESID 153 (T): N 118.182 118.182 113.111 5.071 RESID 153 (T): HA 3.820 3.820 4.123 -0.303 RESID 153 (T): C 177.109 177.109 176.671 0.438 RESID 153 (T): CA 67.143 67.143 65.919 1.224 RESID 153 (T): CB 68.466 68.466 68.561 -0.095 RESID 153 (T): H 8.466 8.466 7.568 0.898 RESID 154 (R): N 121.725 121.725 122.322 -0.597 RESID 154 (R): HA 4.039 4.039 4.159 -0.120 RESID 154 (R): C 178.900 178.900 178.880 0.020 RESID 154 (R): CA 59.984 59.984 59.624 0.360 RESID 154 (R): H 7.819 7.819 8.333 -0.514 RESID 155 (C): N 121.649 121.649 117.178 4.471 RESID 155 (C): HA 4.081 4.081 4.218 -0.137 RESID 155 (C): C 176.250 176.250 176.418 -0.168 RESID 155 (C): CA 62.185 62.185 63.597 -1.412 RESID 155 (C): CB 26.681 26.681 27.658 -0.977 RESID 155 (C): H 8.348 8.348 8.024 0.324 RESID 156 (R): N 119.140 119.140 119.938 -0.798 RESID 156 (R): HA 3.909 3.909 4.082 -0.173 RESID 156 (R): C 179.713 179.713 178.214 1.499 RESID 156 (R): CA 60.642 60.642 59.635 1.007 RESID 156 (R): CB 29.554 29.554 30.153 -0.599 RESID 156 (R): H 8.750 8.750 7.790 0.960 RESID 157 (T): N 118.686 118.686 115.616 3.070 RESID 157 (T): HA 4.212 4.212 4.056 0.156 RESID 157 (T): C 175.633 175.633 176.054 -0.421 RESID 157 (T): CA 66.644 66.644 66.414 0.230 RESID 157 (T): CB 68.616 68.616 68.764 -0.148 RESID 157 (T): H 8.262 8.262 7.538 0.724 RESID 158 (A): N 125.837 125.837 124.175 1.662 RESID 158 (A): C 181.302 181.302 179.550 1.752 RESID 158 (A): CA 55.429 55.429 54.866 0.563 RESID 158 (A): CB 16.778 16.778 18.269 -1.491 RESID 158 (A): H 7.578 7.578 7.450 0.128 RESID 159 (I): N 122.301 122.301 118.942 3.359 RESID 159 (I): HA 3.384 3.384 3.849 -0.465 RESID 159 (I): C 176.987 176.987 178.419 -1.432 RESID 159 (I): CA 66.971 66.971 64.396 2.575 RESID 159 (I): H 8.488 8.488 7.507 0.981 RESID 160 (A): N 122.204 122.204 123.060 -0.856 RESID 160 (A): CA 55.284 55.284 54.904 0.380 RESID 160 (A): CB 17.952 17.952 18.176 -0.224 RESID 160 (A): H 7.918 7.918 7.628 0.290 RESID 164 (R): HA 4.101 4.101 4.320 -0.219 RESID 164 (R): C 178.642 178.642 178.474 0.168 RESID 164 (R): CA 58.824 58.824 59.040 -0.216 RESID 164 (R): CB 30.200 30.200 30.253 -0.053 RESID 164 (R): H 7.960 7.960 7.647 0.313 RESID 165 (A): N 122.080 122.080 121.543 0.537 RESID 165 (A): HA 4.117 4.117 4.163 -0.046 RESID 165 (A): C 180.031 180.031 179.314 0.717 RESID 165 (A): CA 54.751 54.751 54.511 0.240 RESID 165 (A): CB 18.680 18.680 18.336 0.344 RESID 165 (A): H 7.642 7.642 7.504 0.138 RESID 166 (L): N 118.952 118.952 117.937 1.015 RESID 166 (L): CA 57.102 57.102 57.322 -0.220 RESID 166 (L): CB 42.559 42.559 41.958 0.601 RESID 166 (L): H 7.997 7.997 7.604 0.393 RESID 167 (E): HA 4.037 4.037 4.146 -0.109 RESID 167 (E): C 177.524 177.524 179.358 -1.834 RESID 167 (E): CA 58.378 58.378 58.867 -0.489 RESID 167 (E): CB 29.797 29.797 29.419 0.378 RESID 168 (R): N 117.043 117.043 119.013 -1.970 RESID 168 (R): HA 4.228 4.228 4.248 -0.020 RESID 168 (R): C 176.836 176.836 177.194 -0.358 RESID 168 (R): CA 57.002 57.002 57.855 -0.853 RESID 168 (R): CB 30.553 30.553 30.581 -0.028 RESID 168 (R): H 7.561 7.561 7.575 -0.014 RESID 169 (I): N 118.035 118.035 114.749 3.286 RESID 169 (I): HA 4.218 4.218 4.545 -0.327 RESID 169 (I): C 176.330 176.330 176.865 -0.535 RESID 169 (I): CA 61.797 61.797 60.591 1.206 RESID 169 (I): CB 38.625 38.625 37.120 1.504 RESID 169 (I): H 7.581 7.581 7.526 0.055 RESID 170 (T): N 116.777 116.777 116.442 0.335 RESID 170 (T): HA 4.284 4.284 4.070 0.214 RESID 170 (T): C 173.561 173.561 175.005 -1.444 RESID 170 (T): CA 62.181 62.181 65.278 -3.097 RESID 170 (T): CB 69.953 69.953 69.155 0.798 RESID 170 (T): H 7.915 7.915 8.080 -0.165 N HA C CA CB H RESID 5 (L): -2.907 ----- ----- 0.822 -1.117 -0.760 RESID 6 (L): ----- ----- -0.731 0.138 0.233 ----- RESID 7 (L): -1.195 -0.148 -0.935 0.516 0.342 -0.176 RESID 8 (Q): -0.689 -0.159 0.287 -0.380 -0.383 -0.877 RESID 9 (S): -2.627 -0.038 -3.037 -1.113 -0.077 0.375 RESID 10 (L): -0.621 ----- -1.311 0.297 -0.370 -0.233 RESID 11 (K): 1.171 -0.193 0.627 1.505 0.286 0.597 RESID 12 (T): 0.038 -0.074 0.646 -0.364 0.219 0.275 RESID 13 (R): 0.517 0.056 0.736 0.216 1.355 0.297 RESID 14 (V): 1.184 -0.291 -0.357 2.223 0.115 1.107 RESID 15 (A): 0.713 0.118 0.524 0.546 -0.390 0.165 RESID 16 (A): -0.314 -0.452 -2.212 0.176 -0.468 -0.059 RESID 17 (L): 1.557 0.168 0.132 0.075 0.687 0.331 RESID 18 (H): -0.601 -0.010 1.296 0.289 -1.324 0.259 RESID 19 (T): 1.237 0.061 -1.481 0.699 0.043 0.021 RESID 20 (L): -0.114 -0.030 0.755 0.616 1.187 -0.025 RESID 21 (I): -0.963 -0.216 0.717 1.312 -0.584 1.034 RESID 22 (G): -1.565 ----- ----- 1.987 ----- 0.399 RESID 23 (P): ----- 0.318 -0.931 -0.417 0.644 ----- RESID 24 (L): 1.458 0.557 0.049 -2.932 1.257 0.300 RESID 25 (A): 3.858 -0.660 -1.081 1.615 0.444 0.126 RESID 26 (S): -4.019 -0.130 -0.678 -1.393 0.077 -0.026 RESID 27 (Q): 2.477 ----- ----- 2.549 -1.263 0.355 RESID 30 (F): ----- -0.163 0.001 -1.865 2.396 ----- RESID 31 (S): -0.006 ----- ----- 2.872 -1.553 1.654 RESID 32 (P): ----- -0.173 0.041 0.782 -0.077 ----- RESID 33 (R): -4.730 -0.106 0.238 -0.020 0.467 -0.191 RESID 34 (F): 1.266 0.014 -0.025 -0.416 -0.224 -0.539 RESID 35 (D): 1.177 -0.348 -1.099 -0.809 -1.274 -1.316 RESID 36 (R): -0.109 -0.882 0.815 1.278 -0.241 -0.244 RESID 37 (Q): -1.608 -0.014 -0.562 -0.184 -0.975 0.087 RESID 38 (L): -0.237 -0.486 -2.056 0.234 -0.083 -0.756 RESID 39 (F): -2.922 -0.021 -0.236 -0.795 0.702 0.178 RESID 40 (A): 1.414 -0.312 3.878 1.476 0.765 2.764 RESID 41 (C): -0.876 -0.271 -0.013 -0.527 -1.404 0.876 RESID 42 (R): -0.632 0.090 1.106 -1.138 -0.823 -0.176 RESID 43 (G): 0.060 ----- -0.570 0.461 ----- -0.392 RESID 44 (A): -1.628 0.135 1.172 0.479 0.646 -0.174 RESID 45 (R): -3.481 0.259 1.359 -1.697 -0.353 0.359 RESID 46 (L): 0.621 -0.162 1.168 2.215 -0.572 -0.153 RESID 47 (G): -2.750 ----- -0.229 -0.066 ----- 0.831 RESID 48 (D): 0.383 -0.161 0.440 0.904 -0.841 -0.224 RESID 49 (Y): 0.834 -0.423 -0.353 -0.284 -0.918 -0.220 RESID 50 (L): -0.081 -0.050 -1.131 0.207 -0.777 -0.542 RESID 51 (T): 1.775 -0.106 -0.701 0.616 0.036 0.251 RESID 52 (E): 1.799 -0.079 0.423 1.721 -0.914 -0.361 RESID 53 (A): 0.691 0.144 -0.121 0.434 -1.214 0.420 RESID 54 (E): -2.029 -0.153 1.275 0.758 -0.814 0.187 RESID 55 (E): 3.616 -0.237 0.123 0.885 -0.416 0.751 RESID 56 (S): 2.989 -0.461 0.406 0.899 0.504 1.270 RESID 57 (L): 0.656 -0.081 -0.109 0.732 -1.328 0.495 RESID 58 (T): 6.514 0.168 1.298 0.843 -0.371 0.320 RESID 59 (H): 0.959 ----- ----- -1.153 -0.012 0.547 RESID 61 (E): ----- -0.202 0.182 1.143 -0.051 ----- RESID 62 (A): -1.045 0.211 -0.012 0.713 -0.651 0.295 RESID 63 (A): 0.332 -0.172 0.563 1.065 -0.439 0.375 RESID 64 (V): 0.714 -0.160 2.358 0.760 0.251 1.011 RESID 65 (N): 2.679 -0.046 0.136 0.735 -0.255 0.421 RESID 66 (Q): -0.908 -0.053 0.222 -0.478 -0.087 0.519 RESID 67 (G): 0.896 ----- 0.808 1.777 ----- 0.122 RESID 68 (D): -2.534 -0.114 0.064 -1.759 -1.584 -0.054 RESID 69 (A): -0.736 -0.240 1.590 1.276 -0.110 -0.536 RESID 70 (T): 0.487 -0.034 -0.005 -0.193 -0.263 -0.040 RESID 71 (R): 2.455 -0.354 -0.395 -0.350 0.563 -0.370 RESID 72 (V): -1.769 -0.517 -1.022 2.030 0.777 0.737 RESID 73 (A): -4.045 -0.172 0.517 0.383 -0.326 -0.239 RESID 74 (W): -1.879 -0.118 1.881 1.794 -0.148 -0.368 RESID 75 (L): -0.615 0.172 0.443 0.610 2.500 1.214 RESID 76 (A): -0.187 -0.091 0.203 0.685 -0.030 0.931 RESID 77 (E): 0.470 -0.087 -0.141 0.185 -0.245 -0.509 RESID 78 (R): 1.643 -0.226 -0.329 -0.448 -0.491 0.082 RESID 79 (L): -0.395 0.204 0.227 0.062 -0.493 0.697 RESID 80 (A): -0.999 -0.199 0.404 1.081 -0.306 0.436 RESID 81 (A): -1.114 -0.222 1.237 0.630 -0.371 -0.110 RESID 82 (Q): 2.653 -0.460 0.324 1.210 -0.674 0.664 RESID 83 (I): -2.340 -0.032 -0.037 0.085 0.513 1.159 RESID 84 (E): -0.116 -0.062 -0.151 0.250 0.119 0.165 RESID 85 (A): -1.527 -0.008 1.673 0.454 0.007 0.455 RESID 86 (L): -0.013 -0.145 -1.027 0.461 0.804 0.178 RESID 87 (Q): 1.949 -0.258 0.356 0.605 -0.337 1.045 RESID 88 (R): -1.109 -0.079 0.722 0.467 -0.129 0.209 RESID 89 (E): 0.503 0.028 0.683 -0.639 -0.174 0.073 RESID 90 (A): 0.150 -0.317 -1.387 -0.197 -0.299 0.566 RESID 91 (A): -1.283 -0.078 0.288 -0.056 -0.150 0.038 RESID 92 (T): 2.037 -0.142 -0.567 0.353 0.075 -0.034 RESID 93 (A): 0.530 -0.150 0.076 -0.314 0.941 0.447 RESID 94 (T): 1.247 0.147 0.193 -0.317 0.935 0.217 RESID 95 (L): 2.875 -0.199 -0.481 0.303 -0.064 0.464 RESID 96 (R): 3.330 ----- ----- -1.029 -0.452 0.481 RESID 97 (R): ----- -0.397 0.883 2.177 0.197 ----- RESID 98 (H): 4.142 -0.267 0.195 0.558 0.159 -0.198 RESID 99 (E): 2.250 -0.155 -0.492 -0.442 -0.386 0.176 RESID 100 (N): 2.639 -0.267 -1.056 -0.464 -0.823 -0.352 RESID 101 (A): 0.561 -0.070 -0.348 -0.139 0.207 -0.464 RESID 102 (H): -1.111 0.046 1.379 -0.916 0.501 -0.052 RESID 103 (L): 5.279 -0.043 ----- -0.722 0.891 0.221 RESID 104 (P): ----- -0.173 1.432 1.042 -0.147 ----- RESID 105 (G): 2.075 ----- 2.123 0.576 ----- 1.228 RESID 106 (G): -1.931 ----- ----- 0.533 ----- -0.117 RESID 108 (L): ----- -0.030 0.069 0.224 0.971 ----- RESID 109 (H): 1.331 -0.243 1.378 0.796 0.784 0.140 RESID 110 (A): 0.370 -0.202 0.381 0.107 -0.685 -0.002 RESID 111 (R): 0.889 -0.238 -1.217 -0.561 0.115 0.458 RESID 112 (L): 0.133 -0.032 -1.156 -0.004 -0.549 -0.047 RESID 113 (A): -0.051 ----- ----- 0.137 -0.716 -0.377 RESID 121 (R): ----- 0.017 0.747 0.388 0.143 ----- RESID 122 (L): 1.311 -0.127 0.320 0.252 0.966 1.085 RESID 123 (L): 0.645 -0.118 0.906 0.807 0.216 0.955 RESID 124 (A): -0.667 0.176 1.669 0.314 -0.202 0.271 RESID 125 (M): 1.625 0.098 -0.065 -0.130 1.540 0.271 RESID 126 (K): 3.555 -0.252 -1.547 1.026 0.775 1.160 RESID 127 (N): -0.870 ----- ----- 0.792 0.310 0.682 RESID 130 (E): ----- ----- 1.068 1.224 ----- ----- RESID 131 (Q): 1.919 -0.024 0.021 0.331 -0.677 0.330 RESID 132 (R): 1.330 ----- ----- 0.630 0.349 0.214 RESID 134 (A): ----- -0.105 -0.221 -0.777 0.053 ----- RESID 135 (E): -2.296 -0.129 -0.870 -0.175 0.737 -1.183 RESID 136 (R): -1.656 -0.121 -1.701 -0.317 0.817 0.292 RESID 137 (H): 4.171 -0.892 -0.181 -2.154 -1.363 0.590 RESID 138 (D): 2.276 -0.002 ----- -0.940 1.112 -0.988 RESID 139 (P): ----- 0.252 1.444 0.159 0.463 ----- RESID 140 (Q): 2.682 -0.041 1.037 0.317 -0.356 -0.017 RESID 141 (L): 3.760 -0.351 0.456 0.712 1.459 0.262 RESID 142 (A): -1.738 -0.487 0.858 0.868 -0.979 0.042 RESID 143 (R): -0.929 ----- ----- -0.302 ----- -0.254 RESID 144 (E): ----- ----- 0.340 0.652 ----- 0.297 RESID 145 (I): 1.460 -0.219 -0.045 1.135 -0.025 0.273 RESID 146 (T): 0.367 0.078 0.323 -0.502 0.060 0.427 RESID 147 (A): 0.020 ----- ----- 0.302 -0.146 0.186 RESID 149 (D): ----- 0.098 0.776 -1.722 0.161 ----- RESID 150 (E): 0.845 -0.066 0.568 0.932 -0.540 0.357 RESID 151 (R): 0.599 -0.213 0.844 1.535 1.007 0.266 RESID 152 (L): 3.350 -0.317 0.375 0.218 0.132 1.201 RESID 153 (T): 5.071 -0.303 0.438 1.224 -0.095 0.898 RESID 154 (R): -0.597 -0.120 0.020 0.360 ----- -0.514 RESID 155 (C): 4.471 -0.137 -0.168 -1.412 -0.977 0.324 RESID 156 (R): -0.798 -0.173 1.499 1.007 -0.599 0.960 RESID 157 (T): 3.070 0.156 -0.421 0.230 -0.148 0.724 RESID 158 (A): 1.662 ----- 1.752 0.563 -1.491 0.128 RESID 159 (I): 3.359 -0.465 -1.432 2.575 ----- 0.981 RESID 160 (A): -0.856 ----- ----- 0.380 -0.224 0.290 RESID 164 (R): ----- -0.219 0.168 -0.216 -0.053 0.313 RESID 165 (A): 0.537 -0.046 0.717 0.240 0.344 0.138 RESID 166 (L): 1.015 ----- ----- -0.220 0.601 0.393 RESID 167 (E): ----- -0.109 -1.834 -0.489 0.378 ----- RESID 168 (R): -1.970 -0.020 -0.358 -0.853 -0.028 -0.014 RESID 169 (I): 3.286 -0.327 -0.535 1.206 1.504 0.055 RESID 170 (T): 0.335 0.214 -1.444 -3.097 0.798 -0.165 DATA CS_STAT_INFO N RMS: 2.057 ppm Count: 132 Average Difference: -0.466 +/- 2.012 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 136 Average Difference: 0.110 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 133 Average Difference: -0.150 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 149 Average Difference: -0.288 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 0.742 ppm Count: 138 Average Difference: 0.024 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 134 Average Difference: -0.237 +/- 0.561 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.233 0.119 RESID 4 (P): C 177.939 177.939 178.254 -0.315 RESID 4 (P): CA 64.407 64.407 64.612 -0.205 RESID 4 (P): CB 31.729 31.729 31.890 -0.161 RESID 5 (L): N 121.414 121.414 118.095 3.319 RESID 5 (L): CA 56.929 56.929 57.577 -0.648 RESID 5 (L): CB 41.653 41.653 41.745 -0.092 RESID 5 (L): H 7.873 7.873 7.937 -0.064 RESID 6 (L): C 178.392 178.392 179.080 -0.688 RESID 6 (L): CA 57.486 57.486 57.522 -0.036 RESID 6 (L): CB 42.246 42.246 41.135 1.111 RESID 7 (L): N 118.853 118.853 119.960 -1.107 RESID 7 (L): HA 3.943 3.943 3.950 -0.007 RESID 7 (L): C 178.010 178.010 178.875 -0.865 RESID 7 (L): CA 58.239 58.239 57.781 0.458 RESID 7 (L): CB 41.849 41.849 41.785 0.064 RESID 7 (L): H 7.899 7.899 7.722 0.177 RESID 8 (Q): N 117.538 117.538 118.705 -1.167 RESID 8 (Q): HA 3.942 3.942 4.056 -0.114 RESID 8 (Q): C 178.603 178.603 178.364 0.239 RESID 8 (Q): CA 59.298 59.298 59.672 -0.374 RESID 8 (Q): CB 28.369 28.369 28.742 -0.373 RESID 8 (Q): H 8.011 8.011 8.075 -0.064 RESID 9 (S): N 114.297 114.297 116.674 -2.377 RESID 9 (S): HA 4.232 4.232 4.271 -0.039 RESID 9 (S): C 173.615 173.615 176.561 -2.946 RESID 9 (S): CA 61.259 61.259 62.330 -1.071 RESID 9 (S): CB 62.889 62.889 62.958 -0.069 RESID 9 (S): H 8.100 8.100 7.717 0.383 RESID 10 (L): N 121.752 121.752 122.397 -0.645 RESID 10 (L): C 177.475 177.475 178.798 -1.323 RESID 10 (L): CA 58.483 58.483 58.203 0.280 RESID 10 (L): CB 41.438 41.438 41.822 -0.383 RESID 10 (L): H 7.996 7.996 7.881 0.115 RESID 11 (K): N 119.475 119.475 118.318 1.157 RESID 11 (K): HA 3.913 3.913 4.104 -0.191 RESID 11 (K): C 179.915 179.915 179.289 0.626 RESID 11 (K): CA 60.776 60.776 59.296 1.480 RESID 11 (K): CB 32.481 32.481 32.188 0.293 RESID 11 (K): H 8.621 8.621 8.153 0.468 RESID 12 (T): N 115.770 115.770 115.694 0.076 RESID 12 (T): HA 3.981 3.981 4.052 -0.071 RESID 12 (T): C 177.131 177.131 176.494 0.637 RESID 12 (T): CA 66.418 66.418 66.704 -0.285 RESID 12 (T): CB 68.863 68.863 68.627 0.236 RESID 12 (T): H 8.068 8.068 7.788 0.280 RESID 13 (R): N 122.076 122.076 121.633 0.443 RESID 13 (R): HA 4.128 4.128 4.065 0.063 RESID 13 (R): C 179.627 179.627 178.845 0.782 RESID 13 (R): CA 59.681 59.681 59.477 0.204 RESID 13 (R): CB 31.366 31.366 29.995 1.371 RESID 13 (R): H 7.998 7.998 7.709 0.289 RESID 14 (V): N 120.800 120.800 119.688 1.112 RESID 14 (V): HA 3.579 3.579 3.837 -0.258 RESID 14 (V): C 177.399 177.399 177.747 -0.348 RESID 14 (V): CA 67.328 67.328 65.082 2.246 RESID 14 (V): CB 31.290 31.290 31.117 0.173 RESID 14 (V): H 8.534 8.534 7.434 1.100 RESID 15 (A): N 122.924 122.924 122.131 0.793 RESID 15 (A): HA 4.191 4.191 4.054 0.137 RESID 15 (A): C 179.766 179.766 179.194 0.572 RESID 15 (A): CA 55.406 55.406 54.794 0.612 RESID 15 (A): CB 17.798 17.798 18.169 -0.371 RESID 15 (A): H 7.970 7.970 7.831 0.139 RESID 16 (A): N 121.404 121.404 122.021 -0.617 RESID 16 (A): HA 3.910 3.910 4.185 -0.275 RESID 16 (A): C 177.533 177.533 179.824 -2.291 RESID 16 (A): CA 54.718 54.718 54.597 0.121 RESID 16 (A): CB 18.066 18.066 18.580 -0.514 RESID 16 (A): H 8.038 8.038 8.076 -0.038 RESID 17 (L): N 120.033 120.033 118.974 1.059 RESID 17 (L): HA 4.064 4.064 3.947 0.117 RESID 17 (L): C 178.705 178.705 178.382 0.323 RESID 17 (L): CA 57.493 57.493 57.825 -0.332 RESID 17 (L): CB 42.607 42.607 42.062 0.545 RESID 17 (L): H 7.951 7.951 7.748 0.203 RESID 18 (H): N 118.009 118.009 118.180 -0.171 RESID 18 (H): HA 4.014 4.014 4.037 -0.023 RESID 18 (H): C 177.934 177.934 176.888 1.046 RESID 18 (H): CA 60.325 60.325 60.174 0.151 RESID 18 (H): CB 28.703 28.703 29.945 -1.242 RESID 18 (H): H 8.339 8.339 8.161 0.178 RESID 19 (T): N 114.200 114.200 111.410 2.790 RESID 19 (T): HA 4.032 4.032 4.028 0.004 RESID 19 (T): C 175.507 175.507 175.959 -0.452 RESID 19 (T): CA 65.558 65.558 64.381 1.177 RESID 19 (T): CB 68.853 68.853 68.913 -0.060 RESID 19 (T): H 7.667 7.667 7.761 -0.094 RESID 20 (L): N 121.500 121.500 120.884 0.616 RESID 20 (L): HA 4.135 4.135 4.371 -0.236 RESID 20 (L): C 177.597 177.597 176.905 0.692 RESID 20 (L): CA 57.326 57.326 55.787 1.539 RESID 20 (L): CB 43.485 43.485 43.110 0.375 RESID 20 (L): H 7.550 7.550 7.356 0.194 RESID 21 (I): N 114.410 114.410 111.705 2.705 RESID 21 (I): HA 3.837 3.837 4.345 -0.508 RESID 21 (I): C 176.555 176.555 176.016 0.539 RESID 21 (I): CA 61.401 61.401 59.275 2.126 RESID 21 (I): CB 36.924 36.924 38.037 -1.113 RESID 21 (I): H 8.381 8.381 7.268 1.113 RESID 22 (G): N 108.631 108.631 110.460 -1.829 RESID 22 (G): CA 48.174 48.174 46.833 1.341 RESID 22 (G): H 7.671 7.671 8.009 -0.338 RESID 23 (P): HA 4.427 4.427 4.317 0.110 RESID 23 (P): C 177.167 177.167 177.343 -0.176 RESID 23 (P): CA 64.692 64.692 64.247 0.445 RESID 23 (P): CB 32.179 32.179 31.188 0.991 RESID 24 (L): N 117.331 117.331 116.588 0.743 RESID 24 (L): HA 4.428 4.428 4.494 -0.066 RESID 24 (L): C 178.065 178.065 177.501 0.564 RESID 24 (L): CA 54.289 54.289 55.052 -0.763 RESID 24 (L): CB 42.787 42.787 41.637 1.150 RESID 24 (L): H 7.894 7.894 7.602 0.292 RESID 25 (A): N 121.648 121.648 121.486 0.162 RESID 25 (A): HA 3.642 3.642 4.034 -0.392 RESID 25 (A): C 178.615 178.615 178.748 -0.133 RESID 25 (A): CA 55.294 55.294 55.382 -0.088 RESID 25 (A): CB 19.113 19.113 18.737 0.376 RESID 25 (A): H 7.586 7.586 7.297 0.289 RESID 26 (S): N 109.404 109.404 109.967 -0.563 RESID 26 (S): HA 4.204 4.204 4.632 -0.428 RESID 26 (S): C 174.433 174.433 175.087 -0.654 RESID 26 (S): CA 58.969 58.969 58.711 0.258 RESID 26 (S): CB 63.568 63.568 64.075 -0.507 RESID 26 (S): H 8.090 8.090 8.282 -0.192 RESID 27 (Q): N 122.159 122.159 119.409 2.750 RESID 27 (Q): CA 57.101 57.101 55.349 1.752 RESID 27 (Q): CB 29.625 29.625 29.749 -0.124 RESID 27 (Q): H 7.889 7.889 7.850 0.039 RESID 30 (F): HA 4.581 4.581 4.782 -0.201 RESID 30 (F): C 175.397 175.397 174.815 0.582 RESID 30 (F): CA 55.975 55.975 57.377 -1.402 RESID 30 (F): CB 41.477 41.477 41.996 -0.519 RESID 31 (S): N 122.483 122.483 118.320 4.163 RESID 31 (S): CA 58.044 58.044 55.159 2.885 RESID 31 (S): CB 62.334 62.334 64.657 -2.323 RESID 31 (S): H 10.332 10.332 8.781 1.551 RESID 32 (P): HA 4.427 4.427 4.515 -0.088 RESID 32 (P): C 177.165 177.165 176.727 0.438 RESID 32 (P): CA 64.391 64.391 63.924 0.467 RESID 32 (P): CB 32.073 32.073 32.145 -0.072 RESID 33 (R): N 114.830 114.830 118.473 -3.643 RESID 33 (R): HA 4.298 4.298 4.439 -0.141 RESID 33 (R): C 175.978 175.978 175.756 0.222 RESID 33 (R): CA 55.219 55.219 55.014 0.205 RESID 33 (R): CB 30.192 30.192 30.069 0.123 RESID 33 (R): H 7.627 7.627 7.810 -0.183 RESID 34 (F): N 121.713 121.713 121.409 0.304 RESID 34 (F): HA 4.373 4.373 4.401 -0.028 RESID 34 (F): C 175.522 175.522 175.400 0.122 RESID 34 (F): CA 58.188 58.188 58.754 -0.566 RESID 34 (F): CB 39.252 39.252 39.498 -0.246 RESID 34 (F): H 7.435 7.435 7.685 -0.250 RESID 35 (D): N 128.517 128.517 128.467 0.050 RESID 35 (D): HA 4.542 4.542 4.943 -0.401 RESID 35 (D): C 175.542 175.542 176.444 -0.902 RESID 35 (D): CA 53.301 53.301 53.998 -0.697 RESID 35 (D): CB 39.897 39.897 41.176 -1.279 RESID 35 (D): H 7.716 7.716 8.984 -1.268 RESID 36 (R): N 123.319 123.319 122.684 0.635 RESID 36 (R): HA 3.591 3.591 4.581 -0.990 RESID 36 (R): C 177.713 177.713 176.833 0.880 RESID 36 (R): CA 58.393 58.393 56.883 1.510 RESID 36 (R): CB 30.127 30.127 30.300 -0.173 RESID 36 (R): H 7.986 7.986 8.212 -0.226 RESID 37 (Q): N 115.995 115.995 117.718 -1.723 RESID 37 (Q): HA 4.216 4.216 4.243 -0.027 RESID 37 (Q): C 176.758 176.758 177.268 -0.510 RESID 37 (Q): CA 57.449 57.449 57.561 -0.112 RESID 37 (Q): CB 27.855 27.855 28.793 -0.938 RESID 37 (Q): H 8.404 8.404 8.275 0.129 RESID 38 (L): N 118.578 118.578 119.255 -0.677 RESID 38 (L): HA 3.877 3.877 4.362 -0.485 RESID 38 (L): C 174.588 174.588 176.652 -2.064 RESID 38 (L): CA 55.229 55.229 55.121 0.108 RESID 38 (L): CB 42.962 42.962 43.129 -0.167 RESID 38 (L): H 7.200 7.200 7.908 -0.708 RESID 39 (F): N 116.297 116.297 118.563 -2.266 RESID 39 (F): HA 4.654 4.654 4.721 -0.067 RESID 39 (F): C 174.819 174.819 174.877 -0.058 RESID 39 (F): CA 56.468 56.468 57.391 -0.923 RESID 39 (F): CB 42.167 42.167 42.122 0.045 RESID 39 (F): H 7.643 7.643 7.350 0.293 RESID 40 (A): N 129.265 129.265 128.136 1.129 RESID 40 (A): HA 4.362 4.362 4.650 -0.288 RESID 40 (A): C 179.902 179.902 176.265 3.637 RESID 40 (A): CA 53.050 53.050 51.526 1.524 RESID 40 (A): CB 19.621 19.621 18.714 0.907 RESID 40 (A): H 11.522 11.522 8.748 2.774 RESID 41 (C): N 119.133 119.133 120.025 -0.892 RESID 41 (C): HA 4.157 4.157 4.444 -0.287 RESID 41 (C): C 174.235 174.235 175.194 -0.959 RESID 41 (C): CA 58.841 58.841 59.141 -0.300 RESID 41 (C): CB 28.192 28.192 29.276 -1.084 RESID 41 (C): H 9.485 9.485 8.344 1.141 RESID 42 (R): N 122.708 122.708 120.891 1.817 RESID 42 (R): HA 4.452 4.452 4.435 0.017 RESID 42 (R): C 177.110 177.110 175.862 1.248 RESID 42 (R): CA 55.230 55.230 56.119 -0.889 RESID 42 (R): CB 29.559 29.559 30.475 -0.916 RESID 42 (R): H 8.436 8.436 8.682 -0.246 RESID 43 (G): N 108.436 108.436 107.801 0.635 RESID 43 (G): C 173.531 173.531 173.909 -0.378 RESID 43 (G): CA 45.512 45.512 44.948 0.564 RESID 43 (G): H 7.740 7.740 8.459 -0.719 RESID 44 (A): N 122.462 122.462 123.503 -1.041 RESID 44 (A): HA 4.518 4.518 4.383 0.135 RESID 44 (A): C 176.735 176.735 175.740 0.995 RESID 44 (A): CA 52.442 52.442 51.791 0.651 RESID 44 (A): CB 20.752 20.752 20.575 0.177 RESID 44 (A): H 8.401 8.401 8.521 -0.120 RESID 45 (R): N 114.663 114.663 118.563 -3.900 RESID 45 (R): HA 4.981 4.981 4.548 0.433 RESID 45 (R): C 177.959 177.959 176.178 1.781 RESID 45 (R): CA 53.884 53.884 55.594 -1.710 RESID 45 (R): CB 32.076 32.076 32.590 -0.514 RESID 45 (R): H 8.016 8.016 7.740 0.276 RESID 46 (L): N 124.360 124.360 125.168 -0.808 RESID 46 (L): HA 4.051 4.051 4.220 -0.169 RESID 46 (L): C 179.163 179.163 177.939 1.224 RESID 46 (L): CA 58.823 58.823 56.606 2.217 RESID 46 (L): CB 41.630 41.630 42.032 -0.402 RESID 46 (L): H 8.934 8.934 8.709 0.225 RESID 47 (G): N 103.202 103.202 106.013 -2.811 RESID 47 (G): C 175.652 175.652 175.781 -0.129 RESID 47 (G): CA 46.941 46.941 47.012 -0.071 RESID 47 (G): H 9.370 9.370 8.486 0.884 RESID 48 (D): N 121.215 121.215 120.645 0.570 RESID 48 (D): HA 4.353 4.353 4.494 -0.141 RESID 48 (D): C 178.160 178.160 177.772 0.388 RESID 48 (D): CA 57.534 57.534 56.987 0.547 RESID 48 (D): CB 40.579 40.579 41.242 -0.663 RESID 48 (D): H 7.664 7.664 8.116 -0.452 RESID 49 (Y): N 120.041 120.041 119.484 0.557 RESID 49 (Y): HA 3.953 3.953 4.423 -0.470 RESID 49 (Y): C 177.558 177.558 178.188 -0.630 RESID 49 (Y): CA 60.713 60.713 60.861 -0.148 RESID 49 (Y): CB 37.613 37.613 38.642 -1.029 RESID 49 (Y): H 7.226 7.226 7.449 -0.223 RESID 50 (L): N 120.180 120.180 120.263 -0.083 RESID 50 (L): HA 4.077 4.077 4.050 0.027 RESID 50 (L): C 177.830 177.830 178.722 -0.892 RESID 50 (L): CA 58.139 58.139 57.990 0.149 RESID 50 (L): CB 41.229 41.229 42.043 -0.814 RESID 50 (L): H 7.456 7.456 7.889 -0.433 RESID 51 (T): N 115.985 115.985 114.713 1.272 RESID 51 (T): HA 3.961 3.961 4.165 -0.204 RESID 51 (T): C 176.085 176.085 176.723 -0.638 RESID 51 (T): CA 66.997 66.997 66.584 0.413 RESID 51 (T): CB 68.571 68.571 68.622 -0.051 RESID 51 (T): H 8.048 8.048 7.872 0.176 RESID 52 (E): N 121.979 121.979 120.584 1.395 RESID 52 (E): HA 4.183 4.183 4.178 0.005 RESID 52 (E): C 178.558 178.558 178.164 0.394 RESID 52 (E): CA 60.443 60.443 58.977 1.466 RESID 52 (E): CB 28.770 28.770 29.699 -0.929 RESID 52 (E): H 7.467 7.467 7.820 -0.353 RESID 53 (A): N 123.055 123.055 122.819 0.236 RESID 53 (A): HA 4.332 4.332 4.176 0.156 RESID 53 (A): C 179.511 179.511 179.812 -0.301 RESID 53 (A): CA 55.429 55.429 55.149 0.280 RESID 53 (A): CB 17.029 17.029 18.273 -1.244 RESID 53 (A): H 8.063 8.063 7.664 0.399 RESID 54 (E): N 116.721 116.721 118.893 -2.172 RESID 54 (E): HA 3.898 3.898 4.068 -0.170 RESID 54 (E): C 180.024 180.024 179.186 0.838 RESID 54 (E): CA 60.324 60.324 59.438 0.886 RESID 54 (E): CB 28.967 28.967 29.771 -0.804 RESID 54 (E): H 8.396 8.396 8.234 0.162 RESID 55 (E): N 122.383 122.383 118.849 3.534 RESID 55 (E): HA 4.024 4.024 4.269 -0.245 RESID 55 (E): C 179.390 179.390 179.162 0.228 RESID 55 (E): CA 59.609 59.609 58.652 0.957 RESID 55 (E): CB 29.203 29.203 29.688 -0.485 RESID 55 (E): H 8.509 8.509 7.798 0.711 RESID 56 (S): N 118.392 118.392 115.730 2.662 RESID 56 (S): HA 3.806 3.806 4.251 -0.445 RESID 56 (S): C 176.327 176.327 175.853 0.474 RESID 56 (S): CA 62.239 62.239 61.877 0.362 RESID 56 (S): CB 63.549 63.549 63.051 0.498 RESID 56 (S): H 8.920 8.920 7.607 1.313 RESID 57 (L): N 122.726 122.726 122.179 0.547 RESID 57 (L): HA 4.069 4.069 4.163 -0.094 RESID 57 (L): C 178.015 178.015 177.775 0.240 RESID 57 (L): CA 58.403 58.403 57.598 0.805 RESID 57 (L): CB 40.841 40.841 42.125 -1.284 RESID 57 (L): H 7.990 7.990 7.429 0.561 RESID 58 (T): N 117.384 117.384 110.417 6.967 RESID 58 (T): HA 4.237 4.237 4.243 -0.006 RESID 58 (T): C 177.853 177.853 176.760 1.093 RESID 58 (T): CA 66.700 66.700 65.754 0.946 RESID 58 (T): CB 68.472 68.472 68.745 -0.272 RESID 58 (T): H 8.036 8.036 7.646 0.390 RESID 59 (H): N 121.598 121.598 120.518 1.080 RESID 59 (H): CA 58.257 58.257 59.288 -1.031 RESID 59 (H): CB 30.241 30.241 30.236 0.005 RESID 59 (H): H 8.306 8.306 7.755 0.551 RESID 61 (E): HA 3.731 3.731 3.905 -0.174 RESID 61 (E): C 178.397 178.397 178.324 0.073 RESID 61 (E): CA 60.559 60.559 59.315 1.244 RESID 61 (E): CB 29.474 29.474 29.425 0.049 RESID 62 (A): N 120.523 120.523 121.382 -0.859 RESID 62 (A): HA 4.206 4.206 4.000 0.206 RESID 62 (A): C 178.841 178.841 178.675 0.166 RESID 62 (A): CA 55.461 55.461 54.600 0.861 RESID 62 (A): CB 17.776 17.776 18.484 -0.708 RESID 62 (A): H 7.727 7.727 7.416 0.311 RESID 63 (A): N 120.024 120.024 119.186 0.838 RESID 63 (A): HA 4.182 4.182 4.063 0.119 RESID 63 (A): C 179.925 179.925 179.331 0.594 RESID 63 (A): CA 55.331 55.331 54.465 0.866 RESID 63 (A): CB 18.250 18.250 18.725 -0.475 RESID 63 (A): H 7.834 7.834 7.419 0.415 RESID 64 (V): N 119.517 119.517 118.054 1.463 RESID 64 (V): HA 3.517 3.517 3.741 -0.224 RESID 64 (V): C 179.711 179.711 178.205 1.506 RESID 64 (V): CA 66.214 66.214 66.339 -0.125 RESID 64 (V): CB 31.623 31.623 31.191 0.432 RESID 64 (V): H 8.505 8.505 7.494 1.011 RESID 65 (N): N 119.510 119.510 117.931 1.579 RESID 65 (N): HA 4.443 4.443 4.428 0.015 RESID 65 (N): C 177.042 177.042 177.247 -0.205 RESID 65 (N): CA 55.956 55.956 55.667 0.289 RESID 65 (N): CB 38.308 38.308 38.336 -0.028 RESID 65 (N): H 8.104 8.104 7.696 0.408 RESID 66 (Q): N 116.880 116.880 117.862 -0.982 RESID 66 (Q): HA 4.247 4.247 4.437 -0.190 RESID 66 (Q): C 176.836 176.836 176.674 0.162 RESID 66 (Q): CA 56.373 56.373 56.408 -0.035 RESID 66 (Q): CB 29.380 29.380 29.223 0.157 RESID 66 (Q): H 7.936 7.936 7.303 0.633 RESID 67 (G): N 108.555 108.555 109.176 -0.621 RESID 67 (G): C 174.530 174.530 174.172 0.358 RESID 67 (G): CA 46.264 46.264 45.089 1.175 RESID 67 (G): H 7.878 7.878 7.746 0.132 RESID 68 (D): N 119.205 119.205 121.610 -2.405 RESID 68 (D): HA 4.768 4.768 4.887 -0.119 RESID 68 (D): C 175.429 175.429 175.233 0.196 RESID 68 (D): CA 52.329 52.329 53.862 -1.533 RESID 68 (D): CB 40.169 40.169 41.054 -0.885 RESID 68 (D): H 7.719 7.719 7.823 -0.104 RESID 69 (A): N 127.348 127.348 127.158 0.190 RESID 69 (A): HA 3.926 3.926 4.181 -0.255 RESID 69 (A): C 180.433 180.433 178.712 1.721 RESID 69 (A): CA 55.674 55.674 54.504 1.170 RESID 69 (A): CB 19.046 19.046 19.188 -0.142 RESID 69 (A): H 8.192 8.192 8.559 -0.367 RESID 70 (T): N 114.481 114.481 114.658 -0.177 RESID 70 (T): HA 4.002 4.002 4.096 -0.094 RESID 70 (T): C 176.469 176.469 176.639 -0.170 RESID 70 (T): CA 66.005 66.005 66.849 -0.844 RESID 70 (T): CB 68.600 68.600 68.723 -0.123 RESID 70 (T): H 8.411 8.411 8.442 -0.031 RESID 71 (R): N 123.465 123.465 121.049 2.416 RESID 71 (R): HA 4.146 4.146 4.497 -0.351 RESID 71 (R): C 178.134 178.134 178.568 -0.434 RESID 71 (R): CA 58.685 58.685 59.048 -0.363 RESID 71 (R): CB 30.608 30.608 30.076 0.532 RESID 71 (R): H 7.479 7.479 7.655 -0.176 RESID 72 (V): N 118.464 118.464 120.199 -1.735 RESID 72 (V): HA 3.317 3.317 3.772 -0.455 RESID 72 (V): C 176.705 176.705 177.687 -0.982 RESID 72 (V): CA 67.074 67.074 66.521 0.553 RESID 72 (V): CB 31.990 31.990 31.816 0.174 RESID 72 (V): H 8.226 8.226 7.521 0.705 RESID 73 (A): N 118.705 118.705 122.298 -3.593 RESID 73 (A): HA 4.004 4.004 4.056 -0.052 RESID 73 (A): C 180.225 180.225 179.180 1.045 RESID 73 (A): CA 55.396 55.396 55.283 0.113 RESID 73 (A): CB 18.051 18.051 18.529 -0.478 RESID 73 (A): H 7.569 7.569 7.793 -0.224 RESID 74 (W): N 117.992 117.992 119.838 -1.846 RESID 74 (W): HA 4.290 4.290 4.373 -0.083 RESID 74 (W): C 179.152 179.152 177.327 1.825 RESID 74 (W): CA 61.147 61.147 59.903 1.244 RESID 74 (W): CB 29.408 29.408 29.334 0.074 RESID 74 (W): H 7.698 7.698 8.012 -0.314 RESID 75 (L): N 120.018 120.018 120.184 -0.166 RESID 75 (L): HA 3.802 3.802 3.527 0.275 RESID 75 (L): C 179.167 179.167 178.531 0.636 RESID 75 (L): CA 57.770 57.770 56.791 0.979 RESID 75 (L): CB 43.478 43.478 41.610 1.868 RESID 75 (L): H 8.701 8.701 7.488 1.213 RESID 76 (A): N 121.674 121.674 121.595 0.079 RESID 76 (A): HA 3.849 3.849 3.901 -0.052 RESID 76 (A): C 179.966 179.966 179.781 0.185 RESID 76 (A): CA 55.837 55.837 55.222 0.615 RESID 76 (A): CB 18.139 18.139 17.992 0.147 RESID 76 (A): H 8.918 8.918 7.973 0.945 RESID 77 (E): N 118.509 118.509 117.754 0.755 RESID 77 (E): HA 3.909 3.909 3.994 -0.085 RESID 77 (E): C 178.967 178.967 179.115 -0.148 RESID 77 (E): CA 59.363 59.363 59.036 0.327 RESID 77 (E): CB 29.436 29.436 29.673 -0.237 RESID 77 (E): H 7.495 7.495 7.887 -0.392 RESID 78 (R): N 121.040 121.040 119.580 1.460 RESID 78 (R): HA 3.796 3.796 4.025 -0.229 RESID 78 (R): C 178.108 178.108 178.510 -0.402 RESID 78 (R): CA 58.581 58.581 58.889 -0.308 RESID 78 (R): CB 29.491 29.491 30.009 -0.518 RESID 78 (R): H 7.709 7.709 7.422 0.287 RESID 79 (L): N 119.560 119.560 120.143 -0.583 RESID 79 (L): HA 4.253 4.253 4.005 0.248 RESID 79 (L): C 178.451 178.451 178.200 0.251 RESID 79 (L): CA 57.432 57.432 57.611 -0.179 RESID 79 (L): CB 41.446 41.446 41.995 -0.549 RESID 79 (L): H 8.562 8.562 8.164 0.398 RESID 80 (A): N 120.047 120.047 120.488 -0.441 RESID 80 (A): HA 3.822 3.822 4.021 -0.199 RESID 80 (A): C 179.778 179.778 179.374 0.404 RESID 80 (A): CA 56.013 56.013 54.836 1.177 RESID 80 (A): CB 17.750 17.750 18.040 -0.290 RESID 80 (A): H 8.073 8.073 7.534 0.539 RESID 81 (A): N 119.605 119.605 120.837 -1.232 RESID 81 (A): HA 4.121 4.121 4.300 -0.179 RESID 81 (A): C 180.969 180.969 179.687 1.282 RESID 81 (A): CA 55.027 55.027 54.416 0.611 RESID 81 (A): CB 18.265 18.265 18.581 -0.316 RESID 81 (A): H 7.517 7.517 7.575 -0.058 RESID 82 (Q): N 120.268 120.268 117.268 3.000 RESID 82 (Q): HA 3.577 3.577 4.043 -0.466 RESID 82 (Q): C 178.713 178.713 178.358 0.355 RESID 82 (Q): CA 59.724 59.724 58.614 1.110 RESID 82 (Q): CB 28.109 28.109 28.939 -0.830 RESID 82 (Q): H 8.290 8.290 7.632 0.658 RESID 83 (I): N 118.450 118.450 118.741 -0.291 RESID 83 (I): HA 3.541 3.541 3.731 -0.190 RESID 83 (I): C 177.811 177.811 177.491 0.320 RESID 83 (I): CA 65.755 65.755 64.716 1.039 RESID 83 (I): CB 38.379 38.379 37.553 0.826 RESID 83 (I): H 8.779 8.779 7.545 1.234 RESID 84 (E): N 118.709 118.709 120.157 -1.448 RESID 84 (E): HA 3.953 3.953 4.006 -0.053 RESID 84 (E): C 178.940 178.940 179.136 -0.196 RESID 84 (E): CA 59.557 59.557 59.178 0.379 RESID 84 (E): CB 29.321 29.321 29.113 0.208 RESID 84 (E): H 7.885 7.885 7.792 0.093 RESID 85 (A): N 120.392 120.392 121.742 -1.350 RESID 85 (A): HA 4.156 4.156 4.167 -0.011 RESID 85 (A): C 181.291 181.291 179.542 1.749 RESID 85 (A): CA 55.262 55.262 54.852 0.410 RESID 85 (A): CB 18.839 18.839 18.839 0.000 RESID 85 (A): H 8.013 8.013 7.498 0.515 RESID 86 (L): N 118.589 118.589 117.415 1.174 RESID 86 (L): HA 4.051 4.051 4.079 -0.028 RESID 86 (L): C 178.323 178.323 179.386 -1.063 RESID 86 (L): CA 58.121 58.121 57.209 0.912 RESID 86 (L): CB 42.757 42.757 42.051 0.706 RESID 86 (L): H 8.266 8.266 8.091 0.175 RESID 87 (Q): N 119.915 119.915 117.709 2.206 RESID 87 (Q): HA 3.716 3.716 4.018 -0.302 RESID 87 (Q): C 178.971 178.971 178.632 0.339 RESID 87 (Q): CA 59.810 59.810 59.013 0.798 RESID 87 (Q): CB 28.316 28.316 28.536 -0.220 RESID 87 (Q): H 8.933 8.933 7.823 1.110 RESID 88 (R): N 118.312 118.312 119.444 -1.132 RESID 88 (R): HA 4.058 4.058 4.143 -0.085 RESID 88 (R): C 179.306 179.306 178.595 0.711 RESID 88 (R): CA 59.434 59.434 58.947 0.487 RESID 88 (R): CB 30.288 30.288 30.398 -0.110 RESID 88 (R): H 7.975 7.975 7.763 0.212 RESID 89 (E): N 119.678 119.678 119.455 0.223 RESID 89 (E): HA 4.180 4.180 4.141 0.039 RESID 89 (E): C 178.781 178.781 178.421 0.360 RESID 89 (E): CA 58.180 58.180 58.968 -0.788 RESID 89 (E): CB 29.526 29.526 29.679 -0.153 RESID 89 (E): H 7.729 7.729 7.680 0.049 RESID 90 (A): N 121.010 121.010 121.250 -0.240 RESID 90 (A): HA 3.918 3.918 4.231 -0.313 RESID 90 (A): C 177.601 177.601 178.900 -1.299 RESID 90 (A): CA 54.499 54.499 54.639 -0.140 RESID 90 (A): CB 18.320 18.320 18.597 -0.277 RESID 90 (A): H 8.294 8.294 7.649 0.645 RESID 91 (A): N 119.888 119.888 120.843 -0.955 RESID 91 (A): HA 4.167 4.167 4.242 -0.075 RESID 91 (A): C 179.459 179.459 179.240 0.219 RESID 91 (A): CA 54.453 54.453 54.466 -0.013 RESID 91 (A): CB 18.452 18.452 18.612 -0.160 RESID 91 (A): H 7.809 7.809 7.784 0.025 RESID 92 (T): N 112.361 112.361 110.026 2.335 RESID 92 (T): HA 4.079 4.079 4.236 -0.157 RESID 92 (T): C 175.581 175.581 176.250 -0.669 RESID 92 (T): CA 64.462 64.462 63.975 0.487 RESID 92 (T): CB 69.311 69.311 69.183 0.128 RESID 92 (T): H 7.746 7.746 7.808 -0.062 RESID 93 (A): N 124.435 124.435 124.040 0.395 RESID 93 (A): HA 4.160 4.160 4.376 -0.216 RESID 93 (A): C 178.916 178.916 178.754 0.162 RESID 93 (A): CA 54.192 54.192 54.448 -0.256 RESID 93 (A): CB 19.195 19.195 18.284 0.911 RESID 93 (A): H 8.014 8.014 7.771 0.243 RESID 94 (T): N 111.825 111.825 111.853 -0.028 RESID 94 (T): HA 4.081 4.081 3.888 0.193 RESID 94 (T): C 175.073 175.073 174.949 0.124 RESID 94 (T): CA 63.792 63.792 64.055 -0.263 RESID 94 (T): CB 69.500 69.500 68.695 0.805 RESID 94 (T): H 7.831 7.831 7.758 0.073 RESID 95 (L): N 122.996 122.996 120.282 2.714 RESID 95 (L): HA 4.220 4.220 4.369 -0.149 RESID 95 (L): C 177.650 177.650 177.993 -0.343 RESID 95 (L): CA 56.214 56.214 56.110 0.104 RESID 95 (L): CB 42.163 42.163 42.332 -0.169 RESID 95 (L): H 7.725 7.725 7.244 0.481 RESID 96 (R): N 119.935 119.935 116.441 3.494 RESID 96 (R): CA 56.498 56.498 57.639 -1.141 RESID 96 (R): CB 30.354 30.354 30.373 -0.019 RESID 96 (R): H 7.986 7.986 7.772 0.214 RESID 97 (R): HA 4.214 4.214 4.576 -0.362 RESID 97 (R): C 176.534 176.534 175.632 0.902 RESID 97 (R): CA 57.993 57.993 55.777 2.216 RESID 97 (R): CB 30.462 30.462 30.020 0.442 RESID 98 (H): N 120.885 120.885 116.931 3.954 RESID 98 (H): HA 4.531 4.531 4.887 -0.356 RESID 98 (H): C 175.616 175.616 175.387 0.229 RESID 98 (H): CA 56.712 56.712 56.008 0.704 RESID 98 (H): CB 30.436 30.436 30.186 0.250 RESID 98 (H): H 7.985 7.985 8.405 -0.420 RESID 99 (E): N 121.579 121.579 119.989 1.590 RESID 99 (E): HA 4.170 4.170 4.279 -0.109 RESID 99 (E): C 176.359 176.359 176.724 -0.365 RESID 99 (E): CA 57.113 57.113 57.863 -0.750 RESID 99 (E): CB 30.204 30.204 30.392 -0.188 RESID 99 (E): H 8.333 8.333 8.285 0.048 RESID 100 (N): N 118.944 118.944 116.776 2.168 RESID 100 (N): HA 4.622 4.622 4.837 -0.215 RESID 100 (N): C 175.239 175.239 176.008 -0.769 RESID 100 (N): CA 53.455 53.455 54.251 -0.796 RESID 100 (N): CB 38.866 38.866 39.135 -0.269 RESID 100 (N): H 8.394 8.394 8.724 -0.330 RESID 101 (A): N 123.286 123.286 123.005 0.281 RESID 101 (A): HA 4.161 4.161 4.330 -0.169 RESID 101 (A): C 177.232 177.232 178.155 -0.923 RESID 101 (A): CA 53.210 53.210 53.294 -0.084 RESID 101 (A): CB 19.177 19.177 18.509 0.668 RESID 101 (A): H 8.063 8.063 8.288 -0.225 RESID 102 (H): N 116.894 116.894 117.967 -1.073 RESID 102 (H): HA 4.556 4.556 4.418 0.138 RESID 102 (H): C 178.255 178.255 177.617 0.638 RESID 102 (H): CA 58.376 58.376 59.168 -0.792 RESID 102 (H): CB 30.152 30.152 29.695 0.457 RESID 102 (H): H 8.200 8.200 8.230 -0.030 RESID 103 (L): N 124.186 124.186 120.221 3.965 RESID 103 (L): HA 4.090 4.090 4.157 -0.067 RESID 103 (L): CA 58.459 58.459 59.183 -0.724 RESID 103 (L): CB 41.211 41.211 40.101 1.110 RESID 103 (L): H 8.661 8.661 8.460 0.201 RESID 104 (P): HA 4.309 4.309 4.539 -0.230 RESID 104 (P): C 177.863 177.863 176.918 0.945 RESID 104 (P): CA 64.059 64.059 63.406 0.653 RESID 104 (P): CB 31.861 31.861 30.657 1.204 RESID 105 (G): N 108.757 108.757 105.907 2.850 RESID 105 (G): C 175.315 175.315 174.856 0.459 RESID 105 (G): CA 46.047 46.047 44.985 1.062 RESID 105 (G): H 8.699 8.699 7.445 1.254 RESID 106 (G): N 108.954 108.954 108.325 0.629 RESID 106 (G): CA 46.566 46.566 44.966 1.600 RESID 106 (G): H 8.267 8.267 7.532 0.735 RESID 108 (L): HA 4.004 4.004 4.018 -0.014 RESID 108 (L): C 178.535 178.535 178.797 -0.262 RESID 108 (L): CA 57.940 57.940 57.667 0.273 RESID 108 (L): CB 42.040 42.040 41.761 0.279 RESID 109 (H): N 117.872 117.872 117.254 0.618 RESID 109 (H): HA 4.074 4.074 4.165 -0.091 RESID 109 (H): C 178.079 178.079 176.879 1.200 RESID 109 (H): CA 60.604 60.604 60.492 0.112 RESID 109 (H): CB 30.100 30.100 29.410 0.690 RESID 109 (H): H 8.122 8.122 8.170 -0.048 RESID 110 (A): N 122.573 122.573 121.229 1.344 RESID 110 (A): HA 4.144 4.144 4.268 -0.124 RESID 110 (A): C 179.952 179.952 179.164 0.788 RESID 110 (A): CA 54.979 54.979 54.707 0.272 RESID 110 (A): CB 17.982 17.982 18.637 -0.655 RESID 110 (A): H 7.850 7.850 8.525 -0.675 RESID 111 (R): N 119.357 119.357 118.658 0.699 RESID 111 (R): HA 3.888 3.888 4.148 -0.260 RESID 111 (R): C 177.596 177.596 179.035 -1.439 RESID 111 (R): CA 58.417 58.417 58.389 0.028 RESID 111 (R): CB 30.090 30.090 30.033 0.057 RESID 111 (R): H 7.904 7.904 7.443 0.461 RESID 112 (L): N 119.046 119.046 119.865 -0.819 RESID 112 (L): HA 4.013 4.013 3.991 0.022 RESID 112 (L): C 178.001 178.001 178.802 -0.801 RESID 112 (L): CA 58.597 58.597 58.447 0.150 RESID 112 (L): CB 41.529 41.529 41.923 -0.394 RESID 112 (L): H 8.174 8.174 8.425 -0.251 RESID 113 (A): N 119.436 119.436 119.298 0.138 RESID 113 (A): CA 55.060 55.060 54.925 0.136 RESID 113 (A): CB 17.887 17.887 18.572 -0.685 RESID 113 (A): H 7.676 7.676 7.983 -0.307 RESID 121 (R): HA 4.077 4.077 4.122 -0.045 RESID 121 (R): C 179.291 179.291 178.677 0.614 RESID 121 (R): CA 59.527 59.527 58.792 0.735 RESID 121 (R): CB 30.210 30.210 30.103 0.107 RESID 122 (L): N 121.026 121.026 119.794 1.232 RESID 122 (L): HA 3.966 3.966 4.091 -0.125 RESID 122 (L): C 179.517 179.517 178.865 0.652 RESID 122 (L): CA 58.000 58.000 57.660 0.340 RESID 122 (L): CB 42.883 42.883 41.764 1.119 RESID 122 (L): H 8.661 8.661 7.650 1.011 RESID 123 (L): N 119.671 119.671 119.290 0.381 RESID 123 (L): HA 3.901 3.901 4.083 -0.182 RESID 123 (L): C 179.233 179.233 178.618 0.615 RESID 123 (L): CA 58.229 58.229 57.285 0.944 RESID 123 (L): CB 42.000 42.000 40.887 1.113 RESID 123 (L): H 8.579 8.579 7.609 0.970 RESID 124 (A): N 121.750 121.750 122.501 -0.751 RESID 124 (A): HA 4.178 4.178 3.971 0.207 RESID 124 (A): C 181.255 181.255 179.796 1.459 RESID 124 (A): CA 55.338 55.338 55.025 0.313 RESID 124 (A): CB 17.837 17.837 18.113 -0.276 RESID 124 (A): H 7.780 7.780 7.460 0.320 RESID 125 (M): N 118.687 118.687 117.138 1.549 RESID 125 (M): HA 4.127 4.127 4.065 0.062 RESID 125 (M): C 178.615 178.615 178.713 -0.098 RESID 125 (M): CA 59.278 59.278 59.101 0.177 RESID 125 (M): CB 34.085 34.085 32.712 1.373 RESID 125 (M): H 8.104 8.104 7.761 0.344 RESID 126 (K): N 121.762 121.762 118.236 3.526 RESID 126 (K): HA 3.700 3.700 3.927 -0.227 RESID 126 (K): C 177.479 177.479 178.845 -1.366 RESID 126 (K): CA 60.775 60.775 59.671 1.104 RESID 126 (K): CB 32.952 32.952 32.059 0.893 RESID 126 (K): H 8.824 8.824 7.608 1.216 RESID 127 (N): N 117.520 117.520 118.296 -0.776 RESID 127 (N): CA 56.627 56.627 56.439 0.188 RESID 127 (N): CB 38.716 38.716 38.611 0.105 RESID 127 (N): H 8.578 8.578 8.056 0.522 RESID 130 (E): C 179.911 179.911 178.757 1.154 RESID 130 (E): CA 60.226 60.226 59.616 0.610 RESID 131 (Q): N 120.204 120.204 118.569 1.635 RESID 131 (Q): HA 4.075 4.075 4.065 0.010 RESID 131 (Q): C 178.766 178.766 178.662 0.104 RESID 131 (Q): CA 59.058 59.058 58.838 0.220 RESID 131 (Q): CB 28.111 28.111 28.639 -0.528 RESID 131 (Q): H 7.990 7.990 7.723 0.267 RESID 132 (R): N 118.672 118.672 119.519 -0.847 RESID 132 (R): CA 58.869 58.869 59.209 -0.340 RESID 132 (R): CB 30.943 30.943 30.293 0.650 RESID 132 (R): H 7.697 7.697 7.616 0.081 RESID 134 (A): HA 3.900 3.900 3.827 0.073 RESID 134 (A): C 178.828 178.828 179.001 -0.173 RESID 134 (A): CA 54.432 54.432 54.451 -0.019 RESID 134 (A): CB 18.043 18.043 18.395 -0.352 RESID 135 (E): N 115.151 115.151 117.260 -2.109 RESID 135 (E): HA 4.027 4.027 4.218 -0.191 RESID 135 (E): C 177.360 177.360 178.517 -1.157 RESID 135 (E): CA 58.338 58.338 57.682 0.656 RESID 135 (E): CB 30.388 30.388 30.412 -0.024 RESID 135 (E): H 7.148 7.148 7.836 -0.688 RESID 136 (R): N 116.876 116.876 117.771 -0.895 RESID 136 (R): HA 4.219 4.219 4.356 -0.137 RESID 136 (R): C 175.302 175.302 176.523 -1.221 RESID 136 (R): CA 56.057 56.057 56.383 -0.326 RESID 136 (R): CB 31.929 31.929 31.603 0.326 RESID 136 (R): H 7.712 7.712 7.687 0.025 RESID 137 (H): N 120.683 120.683 117.011 3.672 RESID 137 (H): HA 3.452 3.452 4.039 -0.587 RESID 137 (H): C 174.329 174.329 174.334 -0.005 RESID 137 (H): CA 55.542 55.542 57.251 -1.709 RESID 137 (H): CB 26.790 26.790 27.419 -0.628 RESID 137 (H): H 8.557 8.557 7.733 0.824 RESID 138 (D): N 121.628 121.628 120.021 1.607 RESID 138 (D): HA 4.950 4.950 4.887 0.063 RESID 138 (D): CA 52.035 52.035 53.440 -1.405 RESID 138 (D): CB 43.368 43.368 41.848 1.520 RESID 138 (D): H 7.174 7.174 8.088 -0.914 RESID 139 (P): HA 4.510 4.510 4.353 0.157 RESID 139 (P): C 179.265 179.265 178.177 1.088 RESID 139 (P): CA 64.951 64.951 65.113 -0.162 RESID 139 (P): CB 32.417 32.417 32.030 0.387 RESID 140 (Q): N 118.823 118.823 117.021 1.802 RESID 140 (Q): HA 4.088 4.088 4.188 -0.100 RESID 140 (Q): C 179.061 179.061 178.358 0.703 RESID 140 (Q): CA 58.815 58.815 58.853 -0.038 RESID 140 (Q): CB 27.887 27.887 28.391 -0.504 RESID 140 (Q): H 8.669 8.669 8.756 -0.087 RESID 141 (L): N 120.109 120.109 118.148 1.961 RESID 141 (L): HA 4.151 4.151 4.541 -0.390 RESID 141 (L): C 178.743 178.743 178.566 0.177 RESID 141 (L): CA 57.359 57.359 56.832 0.527 RESID 141 (L): CB 42.759 42.759 41.558 1.201 RESID 141 (L): H 7.661 7.661 7.527 0.134 RESID 142 (A): N 120.460 120.460 122.486 -2.026 RESID 142 (A): HA 3.613 3.613 3.874 -0.261 RESID 142 (A): C 180.268 180.268 179.332 0.936 RESID 142 (A): CA 55.433 55.433 54.868 0.565 RESID 142 (A): CB 17.591 17.591 18.408 -0.817 RESID 142 (A): H 7.437 7.437 7.975 -0.538 RESID 143 (R): N 117.259 117.259 118.109 -0.850 RESID 143 (R): CA 59.331 59.331 59.738 -0.407 RESID 143 (R): H 7.534 7.534 7.942 -0.408 RESID 144 (E): C 179.443 179.443 179.106 0.337 RESID 144 (E): CA 59.745 59.745 59.139 0.606 RESID 144 (E): H 7.810 7.810 7.566 0.244 RESID 145 (I): N 121.035 121.035 119.663 1.372 RESID 145 (I): HA 3.410 3.410 3.617 -0.207 RESID 145 (I): C 177.819 177.819 177.841 -0.022 RESID 145 (I): CA 66.770 66.770 65.671 1.099 RESID 145 (I): CB 38.000 38.000 37.800 0.200 RESID 145 (I): H 8.316 8.316 8.332 -0.016 RESID 146 (T): N 116.220 116.220 115.745 0.475 RESID 146 (T): HA 3.983 3.983 3.938 0.045 RESID 146 (T): C 176.625 176.625 176.252 0.373 RESID 146 (T): CA 66.794 66.794 66.249 0.545 RESID 146 (T): CB 68.784 68.784 68.231 0.553 RESID 146 (T): H 7.952 7.952 7.519 0.433 RESID 147 (A): N 123.814 123.814 123.860 -0.046 RESID 147 (A): CA 55.152 55.152 54.915 0.237 RESID 147 (A): CB 18.042 18.042 18.209 -0.167 RESID 147 (A): H 7.770 7.770 7.752 0.018 RESID 149 (D): HA 4.467 4.467 4.357 0.110 RESID 149 (D): C 179.324 179.324 178.597 0.727 RESID 149 (D): CA 56.626 56.626 58.232 -1.606 RESID 149 (D): CB 40.891 40.891 40.864 0.027 RESID 150 (E): N 120.914 120.914 119.206 1.708 RESID 150 (E): HA 4.071 4.071 4.120 -0.049 RESID 150 (E): C 179.556 179.556 179.102 0.454 RESID 150 (E): CA 59.908 59.908 58.694 1.214 RESID 150 (E): CB 29.215 29.215 29.649 -0.434 RESID 150 (E): H 7.982 7.982 7.603 0.379 RESID 151 (R): N 119.607 119.607 119.445 0.162 RESID 151 (R): HA 3.935 3.935 4.124 -0.189 RESID 151 (R): C 179.660 179.660 178.579 1.081 RESID 151 (R): CA 59.742 59.742 58.182 1.560 RESID 151 (R): CB 30.972 30.972 29.984 0.988 RESID 151 (R): H 7.841 7.841 7.572 0.269 RESID 152 (L): N 123.664 123.664 120.103 3.561 RESID 152 (L): HA 3.856 3.856 4.120 -0.264 RESID 152 (L): C 178.669 178.669 178.023 0.646 RESID 152 (L): CA 58.514 58.514 58.533 -0.019 RESID 152 (L): CB 42.154 42.154 41.881 0.273 RESID 152 (L): H 8.990 8.990 7.967 1.023 RESID 153 (T): N 118.182 118.182 111.022 7.160 RESID 153 (T): HA 3.820 3.820 4.031 -0.211 RESID 153 (T): C 177.109 177.109 176.358 0.751 RESID 153 (T): CA 67.143 67.143 65.454 1.688 RESID 153 (T): CB 68.466 68.466 68.882 -0.416 RESID 153 (T): H 8.466 8.466 7.485 0.981 RESID 154 (R): N 121.725 121.725 121.650 0.075 RESID 154 (R): HA 4.039 4.039 4.149 -0.110 RESID 154 (R): C 178.900 178.900 178.662 0.238 RESID 154 (R): CA 59.984 59.984 59.248 0.736 RESID 154 (R): H 7.819 7.819 8.054 -0.235 RESID 155 (C): N 121.649 121.649 117.238 4.411 RESID 155 (C): HA 4.081 4.081 4.102 -0.021 RESID 155 (C): C 176.250 176.250 176.088 0.162 RESID 155 (C): CA 62.185 62.185 63.586 -1.401 RESID 155 (C): CB 26.681 26.681 27.419 -0.738 RESID 155 (C): H 8.348 8.348 8.296 0.052 RESID 156 (R): N 119.140 119.140 119.216 -0.076 RESID 156 (R): HA 3.909 3.909 3.772 0.137 RESID 156 (R): C 179.713 179.713 178.209 1.504 RESID 156 (R): CA 60.642 60.642 59.097 1.545 RESID 156 (R): CB 29.554 29.554 28.884 0.670 RESID 156 (R): H 8.750 8.750 7.641 1.109 RESID 157 (T): N 118.686 118.686 115.981 2.705 RESID 157 (T): HA 4.212 4.212 4.233 -0.021 RESID 157 (T): C 175.633 175.633 175.818 -0.185 RESID 157 (T): CA 66.644 66.644 65.476 1.168 RESID 157 (T): CB 68.616 68.616 68.415 0.202 RESID 157 (T): H 8.262 8.262 7.475 0.787 RESID 158 (A): N 125.837 125.837 124.464 1.373 RESID 158 (A): C 181.302 181.302 179.707 1.595 RESID 158 (A): CA 55.429 55.429 54.780 0.649 RESID 158 (A): CB 16.778 16.778 18.168 -1.390 RESID 158 (A): H 7.578 7.578 7.417 0.161 RESID 159 (I): N 122.301 122.301 119.089 3.212 RESID 159 (I): HA 3.384 3.384 3.702 -0.318 RESID 159 (I): C 176.987 176.987 177.873 -0.886 RESID 159 (I): CA 66.971 66.971 64.653 2.318 RESID 159 (I): H 8.488 8.488 7.862 0.626 RESID 160 (A): N 122.204 122.204 122.414 -0.210 RESID 160 (A): CA 55.284 55.284 55.132 0.152 RESID 160 (A): CB 17.952 17.952 18.398 -0.446 RESID 160 (A): H 7.918 7.918 7.535 0.383 RESID 164 (R): HA 4.101 4.101 4.092 0.009 RESID 164 (R): C 178.642 178.642 178.465 0.177 RESID 164 (R): CA 58.824 58.824 59.272 -0.448 RESID 164 (R): CB 30.200 30.200 30.199 0.001 RESID 164 (R): H 7.960 7.960 7.695 0.265 RESID 165 (A): N 122.080 122.080 121.572 0.508 RESID 165 (A): HA 4.117 4.117 4.174 -0.057 RESID 165 (A): C 180.031 180.031 178.802 1.229 RESID 165 (A): CA 54.751 54.751 54.466 0.285 RESID 165 (A): CB 18.680 18.680 18.334 0.346 RESID 165 (A): H 7.642 7.642 7.512 0.130 RESID 166 (L): N 118.952 118.952 117.601 1.351 RESID 166 (L): CA 57.102 57.102 57.175 -0.073 RESID 166 (L): CB 42.559 42.559 42.163 0.396 RESID 166 (L): H 7.997 7.997 7.532 0.465 RESID 167 (E): HA 4.037 4.037 4.094 -0.057 RESID 167 (E): C 177.524 177.524 178.356 -0.832 RESID 167 (E): CA 58.378 58.378 58.564 -0.186 RESID 167 (E): CB 29.797 29.797 29.558 0.239 RESID 168 (R): N 117.043 117.043 117.382 -0.339 RESID 168 (R): HA 4.228 4.228 4.309 -0.081 RESID 168 (R): C 176.836 176.836 177.774 -0.938 RESID 168 (R): CA 57.002 57.002 57.084 -0.082 RESID 168 (R): CB 30.553 30.553 30.709 -0.156 RESID 168 (R): H 7.561 7.561 7.791 -0.230 RESID 169 (I): N 118.035 118.035 112.632 5.403 RESID 169 (I): HA 4.218 4.218 4.396 -0.178 RESID 169 (I): C 176.330 176.330 177.114 -0.784 RESID 169 (I): CA 61.797 61.797 62.437 -0.640 RESID 169 (I): CB 38.625 38.625 38.151 0.474 RESID 169 (I): H 7.581 7.581 7.280 0.301 RESID 170 (T): N 116.777 116.777 115.003 1.774 RESID 170 (T): HA 4.284 4.284 4.405 -0.121 RESID 170 (T): C 173.561 173.561 174.301 -0.740 RESID 170 (T): CA 62.181 62.181 62.104 0.077 RESID 170 (T): CB 69.953 69.953 69.138 0.815 RESID 170 (T): H 7.915 7.915 8.074 -0.159 N HA C CA CB H RESID 5 (L): 3.319 ----- ----- -0.648 -0.092 -0.064 RESID 6 (L): ----- ----- -0.688 -0.036 1.111 ----- RESID 7 (L): -1.107 -0.007 -0.865 0.458 0.064 0.177 RESID 8 (Q): -1.167 -0.114 0.239 -0.374 -0.373 -0.064 RESID 9 (S): -2.377 -0.039 -2.946 -1.071 -0.069 0.383 RESID 10 (L): -0.645 ----- -1.323 0.280 -0.383 0.115 RESID 11 (K): 1.157 -0.191 0.626 1.480 0.293 0.468 RESID 12 (T): 0.076 -0.071 0.637 -0.285 0.236 0.280 RESID 13 (R): 0.443 0.063 0.782 0.204 1.371 0.289 RESID 14 (V): 1.112 -0.258 -0.348 2.246 0.173 1.100 RESID 15 (A): 0.793 0.137 0.572 0.612 -0.371 0.139 RESID 16 (A): -0.617 -0.275 -2.291 0.121 -0.514 -0.038 RESID 17 (L): 1.059 0.117 0.323 -0.332 0.545 0.203 RESID 18 (H): -0.171 -0.023 1.046 0.151 -1.242 0.178 RESID 19 (T): 2.790 0.004 -0.452 1.177 -0.060 -0.094 RESID 20 (L): 0.616 -0.236 0.692 1.539 0.375 0.194 RESID 21 (I): 2.705 -0.508 0.539 2.126 -1.113 1.113 RESID 22 (G): -1.829 ----- ----- 1.341 ----- -0.338 RESID 23 (P): ----- 0.110 -0.176 0.445 0.991 ----- RESID 24 (L): 0.743 -0.066 0.564 -0.763 1.150 0.292 RESID 25 (A): 0.162 -0.392 -0.133 -0.088 0.376 0.289 RESID 26 (S): -0.563 -0.428 -0.654 0.258 -0.507 -0.192 RESID 27 (Q): 2.750 ----- ----- 1.752 -0.124 0.039 RESID 30 (F): ----- -0.201 0.582 -1.402 -0.519 ----- RESID 31 (S): 4.163 ----- ----- 2.885 -2.323 1.551 RESID 32 (P): ----- -0.088 0.438 0.467 -0.072 ----- RESID 33 (R): -3.643 -0.141 0.222 0.205 0.123 -0.183 RESID 34 (F): 0.304 -0.028 0.122 -0.566 -0.246 -0.250 RESID 35 (D): 0.050 -0.401 -0.902 -0.697 -1.279 -1.268 RESID 36 (R): 0.635 -0.990 0.880 1.510 -0.173 -0.226 RESID 37 (Q): -1.723 -0.027 -0.510 -0.112 -0.938 0.129 RESID 38 (L): -0.677 -0.485 -2.064 0.108 -0.167 -0.708 RESID 39 (F): -2.266 -0.067 -0.058 -0.923 0.045 0.293 RESID 40 (A): 1.129 -0.288 3.637 1.524 0.907 2.774 RESID 41 (C): -0.892 -0.287 -0.959 -0.300 -1.084 1.141 RESID 42 (R): 1.817 0.017 1.248 -0.889 -0.916 -0.246 RESID 43 (G): 0.635 ----- -0.378 0.564 ----- -0.719 RESID 44 (A): -1.041 0.135 0.995 0.651 0.177 -0.120 RESID 45 (R): -3.900 0.433 1.781 -1.710 -0.514 0.276 RESID 46 (L): -0.808 -0.169 1.224 2.217 -0.402 0.225 RESID 47 (G): -2.811 ----- -0.129 -0.071 ----- 0.884 RESID 48 (D): 0.570 -0.141 0.388 0.547 -0.663 -0.452 RESID 49 (Y): 0.557 -0.470 -0.630 -0.148 -1.029 -0.223 RESID 50 (L): -0.083 0.027 -0.892 0.149 -0.814 -0.433 RESID 51 (T): 1.272 -0.204 -0.638 0.413 -0.051 0.176 RESID 52 (E): 1.395 0.005 0.394 1.466 -0.929 -0.353 RESID 53 (A): 0.236 0.156 -0.301 0.280 -1.244 0.399 RESID 54 (E): -2.172 -0.170 0.838 0.886 -0.804 0.162 RESID 55 (E): 3.534 -0.245 0.228 0.957 -0.485 0.711 RESID 56 (S): 2.662 -0.445 0.474 0.362 0.498 1.313 RESID 57 (L): 0.547 -0.094 0.240 0.805 -1.284 0.561 RESID 58 (T): 6.967 -0.006 1.093 0.946 -0.272 0.390 RESID 59 (H): 1.080 ----- ----- -1.031 0.005 0.551 RESID 61 (E): ----- -0.174 0.073 1.244 0.049 ----- RESID 62 (A): -0.859 0.206 0.166 0.861 -0.708 0.311 RESID 63 (A): 0.838 0.119 0.594 0.866 -0.475 0.415 RESID 64 (V): 1.463 -0.224 1.506 -0.125 0.432 1.011 RESID 65 (N): 1.579 0.015 -0.205 0.289 -0.028 0.408 RESID 66 (Q): -0.982 -0.190 0.162 -0.035 0.157 0.633 RESID 67 (G): -0.621 ----- 0.358 1.175 ----- 0.132 RESID 68 (D): -2.405 -0.119 0.196 -1.533 -0.885 -0.104 RESID 69 (A): 0.190 -0.255 1.721 1.170 -0.142 -0.367 RESID 70 (T): -0.177 -0.094 -0.170 -0.844 -0.123 -0.031 RESID 71 (R): 2.416 -0.351 -0.434 -0.363 0.532 -0.176 RESID 72 (V): -1.735 -0.455 -0.982 0.553 0.174 0.705 RESID 73 (A): -3.593 -0.052 1.045 0.113 -0.478 -0.224 RESID 74 (W): -1.846 -0.083 1.825 1.244 0.074 -0.314 RESID 75 (L): -0.166 0.275 0.636 0.979 1.868 1.213 RESID 76 (A): 0.079 -0.052 0.185 0.615 0.147 0.945 RESID 77 (E): 0.755 -0.085 -0.148 0.327 -0.237 -0.392 RESID 78 (R): 1.460 -0.229 -0.402 -0.308 -0.518 0.287 RESID 79 (L): -0.583 0.248 0.251 -0.179 -0.549 0.398 RESID 80 (A): -0.441 -0.199 0.404 1.177 -0.290 0.539 RESID 81 (A): -1.232 -0.179 1.282 0.611 -0.316 -0.058 RESID 82 (Q): 3.000 -0.466 0.355 1.110 -0.830 0.658 RESID 83 (I): -0.291 -0.190 0.320 1.039 0.826 1.234 RESID 84 (E): -1.448 -0.053 -0.196 0.379 0.208 0.093 RESID 85 (A): -1.350 -0.011 1.749 0.410 0.000 0.515 RESID 86 (L): 1.174 -0.028 -1.063 0.912 0.706 0.175 RESID 87 (Q): 2.206 -0.302 0.339 0.798 -0.220 1.110 RESID 88 (R): -1.132 -0.085 0.711 0.487 -0.110 0.212 RESID 89 (E): 0.223 0.039 0.360 -0.788 -0.153 0.049 RESID 90 (A): -0.240 -0.313 -1.299 -0.140 -0.277 0.645 RESID 91 (A): -0.955 -0.075 0.219 -0.013 -0.160 0.025 RESID 92 (T): 2.335 -0.157 -0.669 0.487 0.128 -0.062 RESID 93 (A): 0.395 -0.216 0.162 -0.256 0.911 0.243 RESID 94 (T): -0.028 0.193 0.124 -0.263 0.805 0.073 RESID 95 (L): 2.714 -0.149 -0.343 0.104 -0.169 0.481 RESID 96 (R): 3.494 ----- ----- -1.141 -0.019 0.214 RESID 97 (R): ----- -0.362 0.902 2.216 0.442 ----- RESID 98 (H): 3.954 -0.356 0.229 0.704 0.250 -0.420 RESID 99 (E): 1.590 -0.109 -0.365 -0.750 -0.188 0.048 RESID 100 (N): 2.168 -0.215 -0.769 -0.796 -0.269 -0.330 RESID 101 (A): 0.281 -0.169 -0.923 -0.084 0.668 -0.225 RESID 102 (H): -1.073 0.138 0.638 -0.792 0.457 -0.030 RESID 103 (L): 3.965 -0.067 ----- -0.724 1.110 0.201 RESID 104 (P): ----- -0.230 0.945 0.653 1.204 ----- RESID 105 (G): 2.850 ----- 0.459 1.062 ----- 1.254 RESID 106 (G): 0.629 ----- ----- 1.600 ----- 0.735 RESID 108 (L): ----- -0.014 -0.262 0.273 0.279 ----- RESID 109 (H): 0.618 -0.091 1.200 0.112 0.690 -0.048 RESID 110 (A): 1.344 -0.124 0.788 0.272 -0.655 -0.675 RESID 111 (R): 0.699 -0.260 -1.439 0.028 0.057 0.461 RESID 112 (L): -0.819 0.022 -0.801 0.150 -0.394 -0.251 RESID 113 (A): 0.138 ----- ----- 0.136 -0.685 -0.307 RESID 121 (R): ----- -0.045 0.614 0.735 0.107 ----- RESID 122 (L): 1.232 -0.125 0.652 0.340 1.119 1.011 RESID 123 (L): 0.381 -0.182 0.615 0.944 1.113 0.970 RESID 124 (A): -0.751 0.207 1.459 0.313 -0.276 0.320 RESID 125 (M): 1.549 0.062 -0.098 0.177 1.373 0.344 RESID 126 (K): 3.526 -0.227 -1.366 1.104 0.893 1.216 RESID 127 (N): -0.776 ----- ----- 0.188 0.105 0.522 RESID 130 (E): ----- ----- 1.154 0.610 ----- ----- RESID 131 (Q): 1.635 0.010 0.104 0.220 -0.528 0.267 RESID 132 (R): -0.847 ----- ----- -0.340 0.650 0.081 RESID 134 (A): ----- 0.073 -0.173 -0.019 -0.352 ----- RESID 135 (E): -2.109 -0.191 -1.157 0.656 -0.024 -0.688 RESID 136 (R): -0.895 -0.137 -1.221 -0.326 0.326 0.025 RESID 137 (H): 3.672 -0.587 -0.005 -1.709 -0.628 0.824 RESID 138 (D): 1.607 0.063 ----- -1.405 1.520 -0.914 RESID 139 (P): ----- 0.157 1.088 -0.162 0.387 ----- RESID 140 (Q): 1.802 -0.100 0.703 -0.038 -0.504 -0.087 RESID 141 (L): 1.961 -0.390 0.177 0.527 1.201 0.134 RESID 142 (A): -2.026 -0.261 0.936 0.565 -0.817 -0.538 RESID 143 (R): -0.850 ----- ----- -0.407 ----- -0.408 RESID 144 (E): ----- ----- 0.337 0.606 ----- 0.244 RESID 145 (I): 1.372 -0.207 -0.022 1.099 0.200 -0.016 RESID 146 (T): 0.475 0.045 0.373 0.545 0.553 0.433 RESID 147 (A): -0.046 ----- ----- 0.237 -0.167 0.018 RESID 149 (D): ----- 0.110 0.727 -1.606 0.027 ----- RESID 150 (E): 1.708 -0.049 0.454 1.214 -0.434 0.379 RESID 151 (R): 0.162 -0.189 1.081 1.560 0.988 0.269 RESID 152 (L): 3.561 -0.264 0.646 -0.019 0.273 1.023 RESID 153 (T): 7.160 -0.211 0.751 1.688 -0.416 0.981 RESID 154 (R): 0.075 -0.110 0.238 0.736 ----- -0.235 RESID 155 (C): 4.411 -0.021 0.162 -1.401 -0.738 0.052 RESID 156 (R): -0.076 0.137 1.504 1.545 0.670 1.109 RESID 157 (T): 2.705 -0.021 -0.185 1.168 0.202 0.787 RESID 158 (A): 1.373 ----- 1.595 0.649 -1.390 0.161 RESID 159 (I): 3.212 -0.318 -0.886 2.318 ----- 0.626 RESID 160 (A): -0.210 ----- ----- 0.152 -0.446 0.383 RESID 164 (R): ----- 0.009 0.177 -0.448 0.001 0.265 RESID 165 (A): 0.508 -0.057 1.229 0.285 0.346 0.130 RESID 166 (L): 1.351 ----- ----- -0.073 0.396 0.465 RESID 167 (E): ----- -0.057 -0.832 -0.186 0.239 ----- RESID 168 (R): -0.339 -0.081 -0.938 -0.082 -0.156 -0.230 RESID 169 (I): 5.403 -0.178 -0.784 -0.640 0.474 0.301 RESID 170 (T): 1.774 -0.121 -0.740 0.077 0.815 -0.159 DATA CS_STAT_INFO N RMS: 2.021 ppm Count: 132 Average Difference: -0.614 +/- 1.933 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 136 Average Difference: 0.107 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 133 Average Difference: -0.158 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 149 Average Difference: -0.308 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 0.671 ppm Count: 138 Average Difference: 0.017 +/- 0.673 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 134 Average Difference: -0.241 +/- 0.549 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.341 0.011 RESID 4 (P): C 177.939 177.939 178.302 -0.363 RESID 4 (P): CA 64.407 64.407 64.470 -0.063 RESID 4 (P): CB 31.729 31.729 31.948 -0.219 RESID 5 (L): N 121.414 121.414 117.836 3.578 RESID 5 (L): CA 56.929 56.929 56.993 -0.064 RESID 5 (L): CB 41.653 41.653 41.940 -0.287 RESID 5 (L): H 7.873 7.873 7.879 -0.006 RESID 6 (L): C 178.392 178.392 179.045 -0.653 RESID 6 (L): CA 57.486 57.486 57.583 -0.097 RESID 6 (L): CB 42.246 42.246 41.197 1.049 RESID 7 (L): N 118.853 118.853 119.312 -0.459 RESID 7 (L): HA 3.943 3.943 3.938 0.005 RESID 7 (L): C 178.010 178.010 178.807 -0.797 RESID 7 (L): CA 58.239 58.239 57.630 0.609 RESID 7 (L): CB 41.849 41.849 41.825 0.024 RESID 7 (L): H 7.899 7.899 7.920 -0.021 RESID 8 (Q): N 117.538 117.538 118.682 -1.144 RESID 8 (Q): HA 3.942 3.942 4.058 -0.116 RESID 8 (Q): C 178.603 178.603 178.275 0.328 RESID 8 (Q): CA 59.298 59.298 59.654 -0.356 RESID 8 (Q): CB 28.369 28.369 28.745 -0.376 RESID 8 (Q): H 8.011 8.011 8.065 -0.054 RESID 9 (S): N 114.297 114.297 116.919 -2.622 RESID 9 (S): HA 4.232 4.232 4.271 -0.039 RESID 9 (S): C 173.615 173.615 176.608 -2.993 RESID 9 (S): CA 61.259 61.259 62.353 -1.094 RESID 9 (S): CB 62.889 62.889 62.907 -0.018 RESID 9 (S): H 8.100 8.100 7.651 0.449 RESID 10 (L): N 121.752 121.752 122.487 -0.735 RESID 10 (L): C 177.475 177.475 178.763 -1.288 RESID 10 (L): CA 58.483 58.483 58.325 0.158 RESID 10 (L): CB 41.438 41.438 41.865 -0.427 RESID 10 (L): H 7.996 7.996 7.898 0.098 RESID 11 (K): N 119.475 119.475 118.532 0.943 RESID 11 (K): HA 3.913 3.913 4.111 -0.198 RESID 11 (K): C 179.915 179.915 179.292 0.623 RESID 11 (K): CA 60.776 60.776 59.270 1.506 RESID 11 (K): CB 32.481 32.481 32.203 0.278 RESID 11 (K): H 8.621 8.621 8.066 0.555 RESID 12 (T): N 115.770 115.770 115.811 -0.041 RESID 12 (T): HA 3.981 3.981 4.046 -0.065 RESID 12 (T): C 177.131 177.131 176.543 0.588 RESID 12 (T): CA 66.418 66.418 67.052 -0.634 RESID 12 (T): CB 68.863 68.863 68.676 0.187 RESID 12 (T): H 8.068 8.068 7.917 0.151 RESID 13 (R): N 122.076 122.076 121.494 0.582 RESID 13 (R): HA 4.128 4.128 4.088 0.040 RESID 13 (R): C 179.627 179.627 178.996 0.631 RESID 13 (R): CA 59.681 59.681 59.471 0.210 RESID 13 (R): CB 31.366 31.366 30.046 1.320 RESID 13 (R): H 7.998 7.998 7.781 0.217 RESID 14 (V): N 120.800 120.800 119.759 1.041 RESID 14 (V): HA 3.579 3.579 3.827 -0.248 RESID 14 (V): C 177.399 177.399 177.570 -0.171 RESID 14 (V): CA 67.328 67.328 66.195 1.133 RESID 14 (V): CB 31.290 31.290 31.746 -0.456 RESID 14 (V): H 8.534 8.534 7.454 1.080 RESID 15 (A): N 122.924 122.924 121.924 1.000 RESID 15 (A): HA 4.191 4.191 4.076 0.115 RESID 15 (A): C 179.766 179.766 179.271 0.495 RESID 15 (A): CA 55.406 55.406 54.827 0.579 RESID 15 (A): CB 17.798 17.798 18.223 -0.425 RESID 15 (A): H 7.970 7.970 7.800 0.170 RESID 16 (A): N 121.404 121.404 121.623 -0.219 RESID 16 (A): HA 3.910 3.910 4.468 -0.558 RESID 16 (A): C 177.533 177.533 179.763 -2.230 RESID 16 (A): CA 54.718 54.718 54.555 0.163 RESID 16 (A): CB 18.066 18.066 18.486 -0.420 RESID 16 (A): H 8.038 8.038 8.123 -0.085 RESID 17 (L): N 120.033 120.033 118.569 1.464 RESID 17 (L): HA 4.064 4.064 3.913 0.151 RESID 17 (L): C 178.705 178.705 178.655 0.050 RESID 17 (L): CA 57.493 57.493 57.535 -0.042 RESID 17 (L): CB 42.607 42.607 41.985 0.622 RESID 17 (L): H 7.951 7.951 7.704 0.247 RESID 18 (H): N 118.009 118.009 118.612 -0.603 RESID 18 (H): HA 4.014 4.014 4.057 -0.043 RESID 18 (H): C 177.934 177.934 176.757 1.177 RESID 18 (H): CA 60.325 60.325 60.167 0.158 RESID 18 (H): CB 28.703 28.703 30.070 -1.367 RESID 18 (H): H 8.339 8.339 8.135 0.204 RESID 19 (T): N 114.200 114.200 112.712 1.488 RESID 19 (T): HA 4.032 4.032 3.919 0.113 RESID 19 (T): C 175.507 175.507 176.973 -1.466 RESID 19 (T): CA 65.558 65.558 64.938 0.620 RESID 19 (T): CB 68.853 68.853 68.813 0.040 RESID 19 (T): H 7.667 7.667 7.626 0.041 RESID 20 (L): N 121.500 121.500 121.780 -0.280 RESID 20 (L): HA 4.135 4.135 4.181 -0.046 RESID 20 (L): C 177.597 177.597 177.082 0.515 RESID 20 (L): CA 57.326 57.326 56.912 0.414 RESID 20 (L): CB 43.485 43.485 42.467 1.018 RESID 20 (L): H 7.550 7.550 7.408 0.142 RESID 21 (I): N 114.410 114.410 115.311 -0.901 RESID 21 (I): HA 3.837 3.837 3.980 -0.143 RESID 21 (I): C 176.555 176.555 175.857 0.698 RESID 21 (I): CA 61.401 61.401 59.957 1.444 RESID 21 (I): CB 36.924 36.924 37.497 -0.573 RESID 21 (I): H 8.381 8.381 7.390 0.991 RESID 22 (G): N 108.631 108.631 110.204 -1.573 RESID 22 (G): CA 48.174 48.174 47.071 1.103 RESID 22 (G): H 7.671 7.671 7.492 0.179 RESID 23 (P): HA 4.427 4.427 4.215 0.212 RESID 23 (P): C 177.167 177.167 177.523 -0.356 RESID 23 (P): CA 64.692 64.692 64.166 0.526 RESID 23 (P): CB 32.179 32.179 31.130 1.049 RESID 24 (L): N 117.331 117.331 119.073 -1.742 RESID 24 (L): HA 4.428 4.428 4.201 0.227 RESID 24 (L): C 178.065 178.065 178.289 -0.224 RESID 24 (L): CA 54.289 54.289 57.897 -3.608 RESID 24 (L): CB 42.787 42.787 42.116 0.671 RESID 24 (L): H 7.894 7.894 7.541 0.353 RESID 25 (A): N 121.648 121.648 117.987 3.661 RESID 25 (A): HA 3.642 3.642 3.984 -0.342 RESID 25 (A): C 178.615 178.615 178.199 0.416 RESID 25 (A): CA 55.294 55.294 53.310 1.984 RESID 25 (A): CB 19.113 19.113 18.289 0.824 RESID 25 (A): H 7.586 7.586 7.603 -0.017 RESID 26 (S): N 109.404 109.404 111.598 -2.194 RESID 26 (S): HA 4.204 4.204 4.341 -0.137 RESID 26 (S): C 174.433 174.433 175.236 -0.803 RESID 26 (S): CA 58.969 58.969 59.596 -0.627 RESID 26 (S): CB 63.568 63.568 62.879 0.689 RESID 26 (S): H 8.090 8.090 8.059 0.031 RESID 27 (Q): N 122.159 122.159 119.564 2.595 RESID 27 (Q): CA 57.101 57.101 57.148 -0.047 RESID 27 (Q): CB 29.625 29.625 29.759 -0.134 RESID 27 (Q): H 7.889 7.889 7.302 0.587 RESID 30 (F): HA 4.581 4.581 4.628 -0.047 RESID 30 (F): C 175.397 175.397 175.939 -0.542 RESID 30 (F): CA 55.975 55.975 58.404 -2.429 RESID 30 (F): CB 41.477 41.477 40.748 0.729 RESID 31 (S): N 122.483 122.483 117.612 4.871 RESID 31 (S): CA 58.044 58.044 55.141 2.904 RESID 31 (S): CB 62.334 62.334 64.033 -1.699 RESID 31 (S): H 10.332 10.332 8.649 1.683 RESID 32 (P): HA 4.427 4.427 4.512 -0.085 RESID 32 (P): C 177.165 177.165 176.761 0.404 RESID 32 (P): CA 64.391 64.391 63.754 0.637 RESID 32 (P): CB 32.073 32.073 31.801 0.272 RESID 33 (R): N 114.830 114.830 117.031 -2.201 RESID 33 (R): HA 4.298 4.298 4.416 -0.118 RESID 33 (R): C 175.978 175.978 176.066 -0.088 RESID 33 (R): CA 55.219 55.219 55.331 -0.112 RESID 33 (R): CB 30.192 30.192 30.370 -0.178 RESID 33 (R): H 7.627 7.627 7.767 -0.140 RESID 34 (F): N 121.713 121.713 121.047 0.666 RESID 34 (F): HA 4.373 4.373 4.314 0.059 RESID 34 (F): C 175.522 175.522 175.772 -0.250 RESID 34 (F): CA 58.188 58.188 59.080 -0.892 RESID 34 (F): CB 39.252 39.252 39.426 -0.174 RESID 34 (F): H 7.435 7.435 7.554 -0.119 RESID 35 (D): N 128.517 128.517 127.651 0.866 RESID 35 (D): HA 4.542 4.542 4.816 -0.274 RESID 35 (D): C 175.542 175.542 176.728 -1.186 RESID 35 (D): CA 53.301 53.301 54.538 -1.237 RESID 35 (D): CB 39.897 39.897 40.935 -1.038 RESID 35 (D): H 7.716 7.716 9.033 -1.317 RESID 36 (R): N 123.319 123.319 122.951 0.368 RESID 36 (R): HA 3.591 3.591 4.469 -0.878 RESID 36 (R): C 177.713 177.713 177.064 0.649 RESID 36 (R): CA 58.393 58.393 57.615 0.778 RESID 36 (R): CB 30.127 30.127 30.553 -0.426 RESID 36 (R): H 7.986 7.986 8.082 -0.096 RESID 37 (Q): N 115.995 115.995 117.404 -1.409 RESID 37 (Q): HA 4.216 4.216 4.242 -0.026 RESID 37 (Q): C 176.758 176.758 177.352 -0.594 RESID 37 (Q): CA 57.449 57.449 57.585 -0.136 RESID 37 (Q): CB 27.855 27.855 28.795 -0.940 RESID 37 (Q): H 8.404 8.404 8.352 0.052 RESID 38 (L): N 118.578 118.578 118.201 0.377 RESID 38 (L): HA 3.877 3.877 4.280 -0.403 RESID 38 (L): C 174.588 174.588 175.798 -1.210 RESID 38 (L): CA 55.229 55.229 54.932 0.297 RESID 38 (L): CB 42.962 42.962 42.921 0.041 RESID 38 (L): H 7.200 7.200 7.771 -0.571 RESID 39 (F): N 116.297 116.297 117.222 -0.925 RESID 39 (F): HA 4.654 4.654 4.618 0.036 RESID 39 (F): C 174.819 174.819 174.781 0.038 RESID 39 (F): CA 56.468 56.468 57.319 -0.851 RESID 39 (F): CB 42.167 42.167 41.968 0.199 RESID 39 (F): H 7.643 7.643 7.364 0.279 RESID 40 (A): N 129.265 129.265 127.924 1.341 RESID 40 (A): HA 4.362 4.362 4.630 -0.268 RESID 40 (A): C 179.902 179.902 176.171 3.731 RESID 40 (A): CA 53.050 53.050 51.291 1.759 RESID 40 (A): CB 19.621 19.621 19.128 0.493 RESID 40 (A): H 11.522 11.522 8.657 2.865 RESID 41 (C): N 119.133 119.133 119.827 -0.694 RESID 41 (C): HA 4.157 4.157 4.664 -0.507 RESID 41 (C): C 174.235 174.235 175.301 -1.066 RESID 41 (C): CA 58.841 58.841 57.188 1.653 RESID 41 (C): CB 28.192 28.192 30.042 -1.850 RESID 41 (C): H 9.485 9.485 8.446 1.039 RESID 42 (R): N 122.708 122.708 124.459 -1.751 RESID 42 (R): HA 4.452 4.452 4.293 0.159 RESID 42 (R): C 177.110 177.110 176.409 0.701 RESID 42 (R): CA 55.230 55.230 56.440 -1.210 RESID 42 (R): CB 29.559 29.559 30.446 -0.887 RESID 42 (R): H 8.436 8.436 8.968 -0.532 RESID 43 (G): N 108.436 108.436 106.351 2.085 RESID 43 (G): C 173.531 173.531 173.479 0.052 RESID 43 (G): CA 45.512 45.512 44.745 0.767 RESID 43 (G): H 7.740 7.740 7.909 -0.169 RESID 44 (A): N 122.462 122.462 127.350 -4.888 RESID 44 (A): HA 4.518 4.518 4.833 -0.315 RESID 44 (A): C 176.735 176.735 177.013 -0.278 RESID 44 (A): CA 52.442 52.442 52.472 -0.030 RESID 44 (A): CB 20.752 20.752 20.494 0.258 RESID 44 (A): H 8.401 8.401 8.383 0.018 RESID 45 (R): N 114.663 114.663 116.592 -1.929 RESID 45 (R): HA 4.981 4.981 4.768 0.213 RESID 45 (R): C 177.959 177.959 176.930 1.029 RESID 45 (R): CA 53.884 53.884 54.625 -0.741 RESID 45 (R): CB 32.076 32.076 31.151 0.925 RESID 45 (R): H 8.016 8.016 7.923 0.093 RESID 46 (L): N 124.360 124.360 121.307 3.053 RESID 46 (L): HA 4.051 4.051 4.177 -0.126 RESID 46 (L): C 179.163 179.163 178.068 1.095 RESID 46 (L): CA 58.823 58.823 56.320 2.503 RESID 46 (L): CB 41.630 41.630 42.221 -0.591 RESID 46 (L): H 8.934 8.934 8.664 0.270 RESID 47 (G): N 103.202 103.202 106.080 -2.878 RESID 47 (G): C 175.652 175.652 175.913 -0.261 RESID 47 (G): CA 46.941 46.941 47.273 -0.332 RESID 47 (G): H 9.370 9.370 8.541 0.829 RESID 48 (D): N 121.215 121.215 121.271 -0.056 RESID 48 (D): HA 4.353 4.353 4.514 -0.161 RESID 48 (D): C 178.160 178.160 177.878 0.282 RESID 48 (D): CA 57.534 57.534 57.604 -0.070 RESID 48 (D): CB 40.579 40.579 41.072 -0.493 RESID 48 (D): H 7.664 7.664 7.922 -0.258 RESID 49 (Y): N 120.041 120.041 119.635 0.406 RESID 49 (Y): HA 3.953 3.953 4.412 -0.459 RESID 49 (Y): C 177.558 177.558 177.786 -0.228 RESID 49 (Y): CA 60.713 60.713 60.970 -0.257 RESID 49 (Y): CB 37.613 37.613 38.846 -1.232 RESID 49 (Y): H 7.226 7.226 7.569 -0.343 RESID 50 (L): N 120.180 120.180 120.145 0.035 RESID 50 (L): HA 4.077 4.077 4.239 -0.162 RESID 50 (L): C 177.830 177.830 179.313 -1.483 RESID 50 (L): CA 58.139 58.139 57.232 0.907 RESID 50 (L): CB 41.229 41.229 40.903 0.326 RESID 50 (L): H 7.456 7.456 7.946 -0.490 RESID 51 (T): N 115.985 115.985 115.104 0.881 RESID 51 (T): HA 3.961 3.961 4.107 -0.146 RESID 51 (T): C 176.085 176.085 176.629 -0.544 RESID 51 (T): CA 66.997 66.997 66.512 0.485 RESID 51 (T): CB 68.571 68.571 68.706 -0.135 RESID 51 (T): H 8.048 8.048 7.909 0.139 RESID 52 (E): N 121.979 121.979 120.697 1.282 RESID 52 (E): HA 4.183 4.183 4.150 0.033 RESID 52 (E): C 178.558 178.558 178.325 0.233 RESID 52 (E): CA 60.443 60.443 59.058 1.385 RESID 52 (E): CB 28.770 28.770 29.551 -0.781 RESID 52 (E): H 7.467 7.467 7.813 -0.346 RESID 53 (A): N 123.055 123.055 122.698 0.357 RESID 53 (A): HA 4.332 4.332 4.167 0.165 RESID 53 (A): C 179.511 179.511 179.579 -0.068 RESID 53 (A): CA 55.429 55.429 55.171 0.258 RESID 53 (A): CB 17.029 17.029 18.154 -1.125 RESID 53 (A): H 8.063 8.063 7.713 0.350 RESID 54 (E): N 116.721 116.721 118.536 -1.815 RESID 54 (E): HA 3.898 3.898 4.068 -0.170 RESID 54 (E): C 180.024 180.024 178.815 1.209 RESID 54 (E): CA 60.324 60.324 59.664 0.660 RESID 54 (E): CB 28.967 28.967 29.738 -0.771 RESID 54 (E): H 8.396 8.396 8.157 0.239 RESID 55 (E): N 122.383 122.383 118.824 3.559 RESID 55 (E): HA 4.024 4.024 4.274 -0.250 RESID 55 (E): C 179.390 179.390 179.315 0.075 RESID 55 (E): CA 59.609 59.609 58.834 0.775 RESID 55 (E): CB 29.203 29.203 29.543 -0.340 RESID 55 (E): H 8.509 8.509 7.857 0.652 RESID 56 (S): N 118.392 118.392 115.715 2.677 RESID 56 (S): HA 3.806 3.806 4.269 -0.463 RESID 56 (S): C 176.327 176.327 175.819 0.508 RESID 56 (S): CA 62.239 62.239 61.853 0.386 RESID 56 (S): CB 63.549 63.549 62.998 0.551 RESID 56 (S): H 8.920 8.920 7.558 1.362 RESID 57 (L): N 122.726 122.726 121.998 0.728 RESID 57 (L): HA 4.069 4.069 4.213 -0.144 RESID 57 (L): C 178.015 178.015 178.619 -0.604 RESID 57 (L): CA 58.403 58.403 56.998 1.405 RESID 57 (L): CB 40.841 40.841 41.318 -0.477 RESID 57 (L): H 7.990 7.990 7.520 0.470 RESID 58 (T): N 117.384 117.384 110.417 6.967 RESID 58 (T): HA 4.237 4.237 4.266 -0.029 RESID 58 (T): C 177.853 177.853 176.983 0.870 RESID 58 (T): CA 66.700 66.700 65.593 1.107 RESID 58 (T): CB 68.472 68.472 68.836 -0.364 RESID 58 (T): H 8.036 8.036 7.752 0.284 RESID 59 (H): N 121.598 121.598 120.706 0.892 RESID 59 (H): CA 58.257 58.257 59.117 -0.860 RESID 59 (H): CB 30.241 30.241 30.261 -0.020 RESID 59 (H): H 8.306 8.306 7.766 0.540 RESID 61 (E): HA 3.731 3.731 4.008 -0.277 RESID 61 (E): C 178.397 178.397 178.713 -0.316 RESID 61 (E): CA 60.559 60.559 59.568 0.991 RESID 61 (E): CB 29.474 29.474 29.404 0.070 RESID 62 (A): N 120.523 120.523 121.694 -1.171 RESID 62 (A): HA 4.206 4.206 3.990 0.216 RESID 62 (A): C 178.841 178.841 179.151 -0.310 RESID 62 (A): CA 55.461 55.461 54.828 0.633 RESID 62 (A): CB 17.776 17.776 18.394 -0.618 RESID 62 (A): H 7.727 7.727 7.443 0.284 RESID 63 (A): N 120.024 120.024 120.588 -0.564 RESID 63 (A): HA 4.182 4.182 4.353 -0.171 RESID 63 (A): C 179.925 179.925 179.472 0.453 RESID 63 (A): CA 55.331 55.331 54.368 0.963 RESID 63 (A): CB 18.250 18.250 18.410 -0.160 RESID 63 (A): H 7.834 7.834 7.485 0.349 RESID 64 (V): N 119.517 119.517 118.723 0.794 RESID 64 (V): HA 3.517 3.517 3.556 -0.039 RESID 64 (V): C 179.711 179.711 177.523 2.188 RESID 64 (V): CA 66.214 66.214 66.544 -0.330 RESID 64 (V): CB 31.623 31.623 31.669 -0.046 RESID 64 (V): H 8.505 8.505 7.469 1.036 RESID 65 (N): N 119.510 119.510 114.773 4.737 RESID 65 (N): HA 4.443 4.443 4.704 -0.261 RESID 65 (N): C 177.042 177.042 176.258 0.784 RESID 65 (N): CA 55.956 55.956 55.367 0.589 RESID 65 (N): CB 38.308 38.308 38.481 -0.173 RESID 65 (N): H 8.104 8.104 7.692 0.412 RESID 66 (Q): N 116.880 116.880 117.090 -0.210 RESID 66 (Q): HA 4.247 4.247 4.309 -0.062 RESID 66 (Q): C 176.836 176.836 177.209 -0.373 RESID 66 (Q): CA 56.373 56.373 56.851 -0.478 RESID 66 (Q): CB 29.380 29.380 29.843 -0.463 RESID 66 (Q): H 7.936 7.936 7.545 0.391 RESID 67 (G): N 108.555 108.555 107.777 0.778 RESID 67 (G): C 174.530 174.530 173.675 0.855 RESID 67 (G): CA 46.264 46.264 44.504 1.760 RESID 67 (G): H 7.878 7.878 7.802 0.076 RESID 68 (D): N 119.205 119.205 121.730 -2.525 RESID 68 (D): HA 4.768 4.768 4.841 -0.073 RESID 68 (D): C 175.429 175.429 175.596 -0.167 RESID 68 (D): CA 52.329 52.329 53.920 -1.591 RESID 68 (D): CB 40.169 40.169 41.845 -1.676 RESID 68 (D): H 7.719 7.719 7.754 -0.035 RESID 69 (A): N 127.348 127.348 128.884 -1.536 RESID 69 (A): HA 3.926 3.926 4.101 -0.175 RESID 69 (A): C 180.433 180.433 178.734 1.699 RESID 69 (A): CA 55.674 55.674 54.664 1.010 RESID 69 (A): CB 19.046 19.046 18.985 0.061 RESID 69 (A): H 8.192 8.192 8.766 -0.574 RESID 70 (T): N 114.481 114.481 114.594 -0.113 RESID 70 (T): HA 4.002 4.002 4.107 -0.105 RESID 70 (T): C 176.469 176.469 176.669 -0.200 RESID 70 (T): CA 66.005 66.005 66.808 -0.803 RESID 70 (T): CB 68.600 68.600 68.709 -0.109 RESID 70 (T): H 8.411 8.411 8.454 -0.043 RESID 71 (R): N 123.465 123.465 120.817 2.648 RESID 71 (R): HA 4.146 4.146 4.404 -0.258 RESID 71 (R): C 178.134 178.134 178.444 -0.310 RESID 71 (R): CA 58.685 58.685 59.337 -0.652 RESID 71 (R): CB 30.608 30.608 30.048 0.560 RESID 71 (R): H 7.479 7.479 7.886 -0.407 RESID 72 (V): N 118.464 118.464 120.723 -2.259 RESID 72 (V): HA 3.317 3.317 3.816 -0.499 RESID 72 (V): C 176.705 176.705 177.700 -0.995 RESID 72 (V): CA 67.074 67.074 65.969 1.105 RESID 72 (V): CB 31.990 31.990 31.922 0.068 RESID 72 (V): H 8.226 8.226 7.510 0.716 RESID 73 (A): N 118.705 118.705 122.534 -3.829 RESID 73 (A): HA 4.004 4.004 4.146 -0.142 RESID 73 (A): C 180.225 180.225 179.367 0.858 RESID 73 (A): CA 55.396 55.396 55.025 0.371 RESID 73 (A): CB 18.051 18.051 18.204 -0.153 RESID 73 (A): H 7.569 7.569 7.884 -0.315 RESID 74 (W): N 117.992 117.992 120.405 -2.413 RESID 74 (W): HA 4.290 4.290 4.347 -0.057 RESID 74 (W): C 179.152 179.152 177.526 1.626 RESID 74 (W): CA 61.147 61.147 59.565 1.582 RESID 74 (W): CB 29.408 29.408 29.302 0.106 RESID 74 (W): H 7.698 7.698 8.053 -0.355 RESID 75 (L): N 120.018 120.018 121.139 -1.121 RESID 75 (L): HA 3.802 3.802 3.408 0.394 RESID 75 (L): C 179.167 179.167 178.495 0.672 RESID 75 (L): CA 57.770 57.770 57.441 0.329 RESID 75 (L): CB 43.478 43.478 41.764 1.714 RESID 75 (L): H 8.701 8.701 7.530 1.171 RESID 76 (A): N 121.674 121.674 121.180 0.494 RESID 76 (A): HA 3.849 3.849 3.912 -0.063 RESID 76 (A): C 179.966 179.966 179.813 0.153 RESID 76 (A): CA 55.837 55.837 55.061 0.776 RESID 76 (A): CB 18.139 18.139 18.004 0.135 RESID 76 (A): H 8.918 8.918 7.972 0.946 RESID 77 (E): N 118.509 118.509 118.034 0.475 RESID 77 (E): HA 3.909 3.909 4.024 -0.115 RESID 77 (E): C 178.967 178.967 179.181 -0.214 RESID 77 (E): CA 59.363 59.363 59.188 0.175 RESID 77 (E): CB 29.436 29.436 29.604 -0.168 RESID 77 (E): H 7.495 7.495 8.002 -0.507 RESID 78 (R): N 121.040 121.040 119.377 1.663 RESID 78 (R): HA 3.796 3.796 4.005 -0.209 RESID 78 (R): C 178.108 178.108 178.326 -0.218 RESID 78 (R): CA 58.581 58.581 59.025 -0.444 RESID 78 (R): CB 29.491 29.491 29.948 -0.457 RESID 78 (R): H 7.709 7.709 7.704 0.005 RESID 79 (L): N 119.560 119.560 119.904 -0.344 RESID 79 (L): HA 4.253 4.253 4.093 0.160 RESID 79 (L): C 178.451 178.451 178.246 0.205 RESID 79 (L): CA 57.432 57.432 57.635 -0.203 RESID 79 (L): CB 41.446 41.446 42.009 -0.563 RESID 79 (L): H 8.562 8.562 7.830 0.732 RESID 80 (A): N 120.047 120.047 120.726 -0.679 RESID 80 (A): HA 3.822 3.822 3.999 -0.177 RESID 80 (A): C 179.778 179.778 179.394 0.384 RESID 80 (A): CA 56.013 56.013 54.926 1.087 RESID 80 (A): CB 17.750 17.750 18.051 -0.301 RESID 80 (A): H 8.073 8.073 7.592 0.481 RESID 81 (A): N 119.605 119.605 120.715 -1.110 RESID 81 (A): HA 4.121 4.121 4.348 -0.227 RESID 81 (A): C 180.969 180.969 179.734 1.235 RESID 81 (A): CA 55.027 55.027 54.399 0.628 RESID 81 (A): CB 18.265 18.265 18.610 -0.345 RESID 81 (A): H 7.517 7.517 7.569 -0.052 RESID 82 (Q): N 120.268 120.268 117.609 2.659 RESID 82 (Q): HA 3.577 3.577 4.042 -0.465 RESID 82 (Q): C 178.713 178.713 178.423 0.290 RESID 82 (Q): CA 59.724 59.724 58.548 1.176 RESID 82 (Q): CB 28.109 28.109 28.808 -0.700 RESID 82 (Q): H 8.290 8.290 7.643 0.647 RESID 83 (I): N 118.450 118.450 120.664 -2.214 RESID 83 (I): HA 3.541 3.541 3.714 -0.173 RESID 83 (I): C 177.811 177.811 178.166 -0.355 RESID 83 (I): CA 65.755 65.755 65.259 0.496 RESID 83 (I): CB 38.379 38.379 38.027 0.352 RESID 83 (I): H 8.779 8.779 7.528 1.251 RESID 84 (E): N 118.709 118.709 118.836 -0.127 RESID 84 (E): HA 3.953 3.953 4.014 -0.061 RESID 84 (E): C 178.940 178.940 179.101 -0.161 RESID 84 (E): CA 59.557 59.557 59.284 0.273 RESID 84 (E): CB 29.321 29.321 29.221 0.099 RESID 84 (E): H 7.885 7.885 7.687 0.198 RESID 85 (A): N 120.392 120.392 121.743 -1.351 RESID 85 (A): HA 4.156 4.156 4.193 -0.037 RESID 85 (A): C 181.291 181.291 179.478 1.813 RESID 85 (A): CA 55.262 55.262 54.818 0.444 RESID 85 (A): CB 18.839 18.839 18.946 -0.107 RESID 85 (A): H 8.013 8.013 7.534 0.479 RESID 86 (L): N 118.589 118.589 117.820 0.769 RESID 86 (L): HA 4.051 4.051 4.106 -0.055 RESID 86 (L): C 178.323 178.323 179.515 -1.192 RESID 86 (L): CA 58.121 58.121 57.229 0.892 RESID 86 (L): CB 42.757 42.757 42.120 0.637 RESID 86 (L): H 8.266 8.266 7.957 0.309 RESID 87 (Q): N 119.915 119.915 118.006 1.909 RESID 87 (Q): HA 3.716 3.716 4.032 -0.316 RESID 87 (Q): C 178.971 178.971 178.591 0.380 RESID 87 (Q): CA 59.810 59.810 59.105 0.705 RESID 87 (Q): CB 28.316 28.316 28.564 -0.248 RESID 87 (Q): H 8.933 8.933 7.857 1.076 RESID 88 (R): N 118.312 118.312 119.483 -1.171 RESID 88 (R): HA 4.058 4.058 4.157 -0.099 RESID 88 (R): C 179.306 179.306 178.692 0.614 RESID 88 (R): CA 59.434 59.434 59.065 0.369 RESID 88 (R): CB 30.288 30.288 30.403 -0.115 RESID 88 (R): H 7.975 7.975 7.753 0.222 RESID 89 (E): N 119.678 119.678 119.665 0.013 RESID 89 (E): HA 4.180 4.180 4.162 0.018 RESID 89 (E): C 178.781 178.781 178.247 0.534 RESID 89 (E): CA 58.180 58.180 58.984 -0.804 RESID 89 (E): CB 29.526 29.526 29.698 -0.172 RESID 89 (E): H 7.729 7.729 7.727 0.002 RESID 90 (A): N 121.010 121.010 120.879 0.131 RESID 90 (A): HA 3.918 3.918 4.277 -0.359 RESID 90 (A): C 177.601 177.601 178.984 -1.383 RESID 90 (A): CA 54.499 54.499 54.620 -0.121 RESID 90 (A): CB 18.320 18.320 18.693 -0.373 RESID 90 (A): H 8.294 8.294 7.584 0.710 RESID 91 (A): N 119.888 119.888 121.201 -1.313 RESID 91 (A): HA 4.167 4.167 4.263 -0.096 RESID 91 (A): C 179.459 179.459 179.015 0.444 RESID 91 (A): CA 54.453 54.453 54.691 -0.238 RESID 91 (A): CB 18.452 18.452 18.662 -0.210 RESID 91 (A): H 7.809 7.809 7.869 -0.060 RESID 92 (T): N 112.361 112.361 110.690 1.671 RESID 92 (T): HA 4.079 4.079 4.239 -0.160 RESID 92 (T): C 175.581 175.581 176.137 -0.556 RESID 92 (T): CA 64.462 64.462 64.048 0.414 RESID 92 (T): CB 69.311 69.311 68.791 0.520 RESID 92 (T): H 7.746 7.746 7.754 -0.008 RESID 93 (A): N 124.435 124.435 123.810 0.625 RESID 93 (A): HA 4.160 4.160 4.346 -0.186 RESID 93 (A): C 178.916 178.916 178.529 0.387 RESID 93 (A): CA 54.192 54.192 54.491 -0.299 RESID 93 (A): CB 19.195 19.195 18.236 0.959 RESID 93 (A): H 8.014 8.014 7.560 0.454 RESID 94 (T): N 111.825 111.825 110.258 1.567 RESID 94 (T): HA 4.081 4.081 4.041 0.040 RESID 94 (T): C 175.073 175.073 175.906 -0.833 RESID 94 (T): CA 63.792 63.792 63.994 -0.202 RESID 94 (T): CB 69.500 69.500 68.880 0.620 RESID 94 (T): H 7.831 7.831 7.644 0.187 RESID 95 (L): N 122.996 122.996 121.110 1.886 RESID 95 (L): HA 4.220 4.220 4.279 -0.059 RESID 95 (L): C 177.650 177.650 178.038 -0.388 RESID 95 (L): CA 56.214 56.214 56.252 -0.038 RESID 95 (L): CB 42.163 42.163 42.213 -0.050 RESID 95 (L): H 7.725 7.725 7.365 0.360 RESID 96 (R): N 119.935 119.935 116.351 3.584 RESID 96 (R): CA 56.498 56.498 57.879 -1.381 RESID 96 (R): CB 30.354 30.354 30.554 -0.200 RESID 96 (R): H 7.986 7.986 7.584 0.402 RESID 97 (R): HA 4.214 4.214 4.637 -0.423 RESID 97 (R): C 176.534 176.534 176.062 0.472 RESID 97 (R): CA 57.993 57.993 55.609 2.384 RESID 97 (R): CB 30.462 30.462 29.551 0.911 RESID 98 (H): N 120.885 120.885 116.961 3.924 RESID 98 (H): HA 4.531 4.531 4.908 -0.377 RESID 98 (H): C 175.616 175.616 175.638 -0.022 RESID 98 (H): CA 56.712 56.712 57.051 -0.339 RESID 98 (H): CB 30.436 30.436 31.247 -0.811 RESID 98 (H): H 7.985 7.985 8.358 -0.373 RESID 99 (E): N 121.579 121.579 119.340 2.239 RESID 99 (E): HA 4.170 4.170 4.248 -0.078 RESID 99 (E): C 176.359 176.359 177.222 -0.863 RESID 99 (E): CA 57.113 57.113 57.677 -0.564 RESID 99 (E): CB 30.204 30.204 30.333 -0.129 RESID 99 (E): H 8.333 8.333 8.330 0.003 RESID 100 (N): N 118.944 118.944 116.250 2.694 RESID 100 (N): HA 4.622 4.622 4.895 -0.273 RESID 100 (N): C 175.239 175.239 176.497 -1.258 RESID 100 (N): CA 53.455 53.455 53.835 -0.380 RESID 100 (N): CB 38.866 38.866 39.736 -0.870 RESID 100 (N): H 8.394 8.394 8.746 -0.352 RESID 101 (A): N 123.286 123.286 122.603 0.683 RESID 101 (A): HA 4.161 4.161 4.337 -0.176 RESID 101 (A): C 177.232 177.232 177.815 -0.583 RESID 101 (A): CA 53.210 53.210 53.431 -0.221 RESID 101 (A): CB 19.177 19.177 18.861 0.316 RESID 101 (A): H 8.063 8.063 8.187 -0.124 RESID 102 (H): N 116.894 116.894 118.466 -1.572 RESID 102 (H): HA 4.556 4.556 4.319 0.237 RESID 102 (H): C 178.255 178.255 176.901 1.354 RESID 102 (H): CA 58.376 58.376 58.845 -0.469 RESID 102 (H): CB 30.152 30.152 29.637 0.515 RESID 102 (H): H 8.200 8.200 8.373 -0.173 RESID 103 (L): N 124.186 124.186 118.997 5.189 RESID 103 (L): HA 4.090 4.090 3.962 0.128 RESID 103 (L): CA 58.459 58.459 58.152 0.307 RESID 103 (L): CB 41.211 41.211 40.276 0.935 RESID 103 (L): H 8.661 8.661 8.571 0.090 RESID 104 (P): HA 4.309 4.309 4.290 0.019 RESID 104 (P): C 177.863 177.863 178.284 -0.421 RESID 104 (P): CA 64.059 64.059 64.396 -0.337 RESID 104 (P): CB 31.861 31.861 31.497 0.364 RESID 105 (G): N 108.757 108.757 104.500 4.257 RESID 105 (G): C 175.315 175.315 175.772 -0.457 RESID 105 (G): CA 46.047 46.047 45.040 1.007 RESID 105 (G): H 8.699 8.699 7.759 0.940 RESID 106 (G): N 108.954 108.954 110.351 -1.397 RESID 106 (G): CA 46.566 46.566 46.379 0.187 RESID 106 (G): H 8.267 8.267 7.558 0.709 RESID 108 (L): HA 4.004 4.004 3.969 0.035 RESID 108 (L): C 178.535 178.535 177.853 0.682 RESID 108 (L): CA 57.940 57.940 57.625 0.315 RESID 108 (L): CB 42.040 42.040 41.947 0.093 RESID 109 (H): N 117.872 117.872 117.243 0.629 RESID 109 (H): HA 4.074 4.074 4.351 -0.277 RESID 109 (H): C 178.079 178.079 176.521 1.558 RESID 109 (H): CA 60.604 60.604 60.568 0.036 RESID 109 (H): CB 30.100 30.100 29.073 1.027 RESID 109 (H): H 8.122 8.122 8.302 -0.180 RESID 110 (A): N 122.573 122.573 122.001 0.572 RESID 110 (A): HA 4.144 4.144 4.324 -0.180 RESID 110 (A): C 179.952 179.952 179.850 0.102 RESID 110 (A): CA 54.979 54.979 54.996 -0.017 RESID 110 (A): CB 17.982 17.982 18.551 -0.569 RESID 110 (A): H 7.850 7.850 8.466 -0.616 RESID 111 (R): N 119.357 119.357 118.618 0.739 RESID 111 (R): HA 3.888 3.888 3.651 0.237 RESID 111 (R): C 177.596 177.596 178.648 -1.052 RESID 111 (R): CA 58.417 58.417 58.686 -0.269 RESID 111 (R): CB 30.090 30.090 29.707 0.383 RESID 111 (R): H 7.904 7.904 7.428 0.476 RESID 112 (L): N 119.046 119.046 119.226 -0.180 RESID 112 (L): HA 4.013 4.013 3.988 0.025 RESID 112 (L): C 178.001 178.001 179.056 -1.055 RESID 112 (L): CA 58.597 58.597 58.628 -0.031 RESID 112 (L): CB 41.529 41.529 41.942 -0.413 RESID 112 (L): H 8.174 8.174 7.862 0.312 RESID 113 (A): N 119.436 119.436 119.448 -0.012 RESID 113 (A): CA 55.060 55.060 54.958 0.102 RESID 113 (A): CB 17.887 17.887 18.707 -0.820 RESID 113 (A): H 7.676 7.676 8.067 -0.391 RESID 121 (R): HA 4.077 4.077 4.108 -0.031 RESID 121 (R): C 179.291 179.291 178.572 0.719 RESID 121 (R): CA 59.527 59.527 58.836 0.691 RESID 121 (R): CB 30.210 30.210 30.089 0.121 RESID 122 (L): N 121.026 121.026 119.800 1.226 RESID 122 (L): HA 3.966 3.966 4.073 -0.107 RESID 122 (L): C 179.517 179.517 179.216 0.301 RESID 122 (L): CA 58.000 58.000 57.721 0.279 RESID 122 (L): CB 42.883 42.883 41.866 1.017 RESID 122 (L): H 8.661 8.661 7.558 1.103 RESID 123 (L): N 119.671 119.671 118.545 1.126 RESID 123 (L): HA 3.901 3.901 3.957 -0.056 RESID 123 (L): C 179.233 179.233 178.397 0.836 RESID 123 (L): CA 58.229 58.229 57.397 0.832 RESID 123 (L): CB 42.000 42.000 41.767 0.233 RESID 123 (L): H 8.579 8.579 7.715 0.864 RESID 124 (A): N 121.750 121.750 122.354 -0.604 RESID 124 (A): HA 4.178 4.178 3.974 0.204 RESID 124 (A): C 181.255 181.255 179.614 1.641 RESID 124 (A): CA 55.338 55.338 55.027 0.311 RESID 124 (A): CB 17.837 17.837 18.021 -0.184 RESID 124 (A): H 7.780 7.780 7.478 0.302 RESID 125 (M): N 118.687 118.687 116.880 1.807 RESID 125 (M): HA 4.127 4.127 4.029 0.098 RESID 125 (M): C 178.615 178.615 178.652 -0.037 RESID 125 (M): CA 59.278 59.278 59.306 -0.028 RESID 125 (M): CB 34.085 34.085 32.580 1.505 RESID 125 (M): H 8.104 8.104 7.752 0.352 RESID 126 (K): N 121.762 121.762 118.254 3.508 RESID 126 (K): HA 3.700 3.700 3.943 -0.243 RESID 126 (K): C 177.479 177.479 178.994 -1.515 RESID 126 (K): CA 60.775 60.775 59.780 0.995 RESID 126 (K): CB 32.952 32.952 32.130 0.822 RESID 126 (K): H 8.824 8.824 7.642 1.182 RESID 127 (N): N 117.520 117.520 118.385 -0.865 RESID 127 (N): CA 56.627 56.627 56.273 0.354 RESID 127 (N): CB 38.716 38.716 38.703 0.013 RESID 127 (N): H 8.578 8.578 7.919 0.659 RESID 130 (E): C 179.911 179.911 178.376 1.535 RESID 130 (E): CA 60.226 60.226 58.345 1.881 RESID 131 (Q): N 120.204 120.204 118.817 1.387 RESID 131 (Q): HA 4.075 4.075 4.044 0.031 RESID 131 (Q): C 178.766 178.766 178.209 0.557 RESID 131 (Q): CA 59.058 59.058 59.132 -0.074 RESID 131 (Q): CB 28.111 28.111 28.800 -0.689 RESID 131 (Q): H 7.990 7.990 7.753 0.237 RESID 132 (R): N 118.672 118.672 118.313 0.359 RESID 132 (R): CA 58.869 58.869 58.659 0.210 RESID 132 (R): CB 30.943 30.943 30.602 0.341 RESID 132 (R): H 7.697 7.697 7.505 0.192 RESID 134 (A): HA 3.900 3.900 3.870 0.030 RESID 134 (A): C 178.828 178.828 178.521 0.307 RESID 134 (A): CA 54.432 54.432 54.524 -0.092 RESID 134 (A): CB 18.043 18.043 18.140 -0.097 RESID 135 (E): N 115.151 115.151 117.316 -2.165 RESID 135 (E): HA 4.027 4.027 3.994 0.033 RESID 135 (E): C 177.360 177.360 178.586 -1.226 RESID 135 (E): CA 58.338 58.338 58.519 -0.181 RESID 135 (E): CB 30.388 30.388 29.503 0.885 RESID 135 (E): H 7.148 7.148 8.021 -0.873 RESID 136 (R): N 116.876 116.876 118.439 -1.563 RESID 136 (R): HA 4.219 4.219 4.155 0.064 RESID 136 (R): C 175.302 175.302 177.097 -1.795 RESID 136 (R): CA 56.057 56.057 56.883 -0.826 RESID 136 (R): CB 31.929 31.929 30.544 1.385 RESID 136 (R): H 7.712 7.712 7.904 -0.192 RESID 137 (H): N 120.683 120.683 115.035 5.648 RESID 137 (H): HA 3.452 3.452 4.379 -0.927 RESID 137 (H): C 174.329 174.329 174.433 -0.104 RESID 137 (H): CA 55.542 55.542 57.645 -2.103 RESID 137 (H): CB 26.790 26.790 27.732 -0.942 RESID 137 (H): H 8.557 8.557 7.838 0.719 RESID 138 (D): N 121.628 121.628 120.058 1.570 RESID 138 (D): HA 4.950 4.950 5.036 -0.086 RESID 138 (D): CA 52.035 52.035 52.833 -0.798 RESID 138 (D): CB 43.368 43.368 42.079 1.289 RESID 138 (D): H 7.174 7.174 8.138 -0.964 RESID 139 (P): HA 4.510 4.510 4.306 0.204 RESID 139 (P): C 179.265 179.265 177.739 1.526 RESID 139 (P): CA 64.951 64.951 64.806 0.145 RESID 139 (P): CB 32.417 32.417 31.948 0.469 RESID 140 (Q): N 118.823 118.823 116.085 2.738 RESID 140 (Q): HA 4.088 4.088 4.147 -0.059 RESID 140 (Q): C 179.061 179.061 177.793 1.268 RESID 140 (Q): CA 58.815 58.815 58.305 0.510 RESID 140 (Q): CB 27.887 27.887 28.058 -0.171 RESID 140 (Q): H 8.669 8.669 8.751 -0.082 RESID 141 (L): N 120.109 120.109 116.109 4.000 RESID 141 (L): HA 4.151 4.151 4.501 -0.350 RESID 141 (L): C 178.743 178.743 178.443 0.300 RESID 141 (L): CA 57.359 57.359 57.045 0.314 RESID 141 (L): CB 42.759 42.759 41.254 1.506 RESID 141 (L): H 7.661 7.661 7.435 0.226 RESID 142 (A): N 120.460 120.460 121.905 -1.445 RESID 142 (A): HA 3.613 3.613 4.184 -0.571 RESID 142 (A): C 180.268 180.268 179.682 0.586 RESID 142 (A): CA 55.433 55.433 54.471 0.962 RESID 142 (A): CB 17.591 17.591 18.634 -1.043 RESID 142 (A): H 7.437 7.437 7.654 -0.217 RESID 143 (R): N 117.259 117.259 118.162 -0.903 RESID 143 (R): CA 59.331 59.331 59.527 -0.196 RESID 143 (R): H 7.534 7.534 7.838 -0.304 RESID 144 (E): C 179.443 179.443 178.989 0.454 RESID 144 (E): CA 59.745 59.745 59.004 0.741 RESID 144 (E): H 7.810 7.810 7.557 0.253 RESID 145 (I): N 121.035 121.035 119.954 1.081 RESID 145 (I): HA 3.410 3.410 3.731 -0.321 RESID 145 (I): C 177.819 177.819 177.899 -0.080 RESID 145 (I): CA 66.770 66.770 65.049 1.720 RESID 145 (I): CB 38.000 38.000 38.154 -0.154 RESID 145 (I): H 8.316 8.316 7.842 0.474 RESID 146 (T): N 116.220 116.220 116.111 0.109 RESID 146 (T): HA 3.983 3.983 3.913 0.070 RESID 146 (T): C 176.625 176.625 176.093 0.532 RESID 146 (T): CA 66.794 66.794 67.668 -0.874 RESID 146 (T): CB 68.784 68.784 68.572 0.212 RESID 146 (T): H 7.952 7.952 7.715 0.237 RESID 147 (A): N 123.814 123.814 123.656 0.158 RESID 147 (A): CA 55.152 55.152 54.767 0.385 RESID 147 (A): CB 18.042 18.042 18.273 -0.231 RESID 147 (A): H 7.770 7.770 7.497 0.273 RESID 149 (D): HA 4.467 4.467 4.366 0.101 RESID 149 (D): C 179.324 179.324 178.442 0.882 RESID 149 (D): CA 56.626 56.626 58.100 -1.474 RESID 149 (D): CB 40.891 40.891 40.898 -0.007 RESID 150 (E): N 120.914 120.914 119.868 1.046 RESID 150 (E): HA 4.071 4.071 4.145 -0.074 RESID 150 (E): C 179.556 179.556 179.024 0.532 RESID 150 (E): CA 59.908 59.908 58.872 1.036 RESID 150 (E): CB 29.215 29.215 29.762 -0.547 RESID 150 (E): H 7.982 7.982 7.636 0.346 RESID 151 (R): N 119.607 119.607 119.120 0.487 RESID 151 (R): HA 3.935 3.935 4.141 -0.206 RESID 151 (R): C 179.660 179.660 178.748 0.912 RESID 151 (R): CA 59.742 59.742 58.191 1.551 RESID 151 (R): CB 30.972 30.972 29.944 1.028 RESID 151 (R): H 7.841 7.841 7.504 0.337 RESID 152 (L): N 123.664 123.664 120.376 3.288 RESID 152 (L): HA 3.856 3.856 4.148 -0.292 RESID 152 (L): C 178.669 178.669 178.307 0.362 RESID 152 (L): CA 58.514 58.514 58.327 0.187 RESID 152 (L): CB 42.154 42.154 41.999 0.155 RESID 152 (L): H 8.990 8.990 7.834 1.156 RESID 153 (T): N 118.182 118.182 113.060 5.122 RESID 153 (T): HA 3.820 3.820 4.123 -0.303 RESID 153 (T): C 177.109 177.109 176.685 0.424 RESID 153 (T): CA 67.143 67.143 65.951 1.192 RESID 153 (T): CB 68.466 68.466 68.624 -0.157 RESID 153 (T): H 8.466 8.466 7.564 0.902 RESID 154 (R): N 121.725 121.725 122.198 -0.473 RESID 154 (R): HA 4.039 4.039 4.158 -0.119 RESID 154 (R): C 178.900 178.900 178.843 0.057 RESID 154 (R): CA 59.984 59.984 59.541 0.443 RESID 154 (R): H 7.819 7.819 8.241 -0.422 RESID 155 (C): N 121.649 121.649 117.374 4.275 RESID 155 (C): HA 4.081 4.081 4.170 -0.089 RESID 155 (C): C 176.250 176.250 176.200 0.050 RESID 155 (C): CA 62.185 62.185 63.633 -1.448 RESID 155 (C): CB 26.681 26.681 27.519 -0.838 RESID 155 (C): H 8.348 8.348 8.143 0.205 RESID 156 (R): N 119.140 119.140 120.328 -1.188 RESID 156 (R): HA 3.909 3.909 4.016 -0.107 RESID 156 (R): C 179.713 179.713 178.336 1.377 RESID 156 (R): CA 60.642 60.642 59.508 1.134 RESID 156 (R): CB 29.554 29.554 30.097 -0.543 RESID 156 (R): H 8.750 8.750 7.575 1.175 RESID 157 (T): N 118.686 118.686 115.349 3.337 RESID 157 (T): HA 4.212 4.212 4.166 0.046 RESID 157 (T): C 175.633 175.633 176.163 -0.530 RESID 157 (T): CA 66.644 66.644 65.903 0.741 RESID 157 (T): CB 68.616 68.616 68.473 0.143 RESID 157 (T): H 8.262 8.262 7.532 0.730 RESID 158 (A): N 125.837 125.837 124.216 1.621 RESID 158 (A): C 181.302 181.302 179.732 1.570 RESID 158 (A): CA 55.429 55.429 54.898 0.531 RESID 158 (A): CB 16.778 16.778 18.202 -1.424 RESID 158 (A): H 7.578 7.578 7.454 0.124 RESID 159 (I): N 122.301 122.301 118.848 3.453 RESID 159 (I): HA 3.384 3.384 3.794 -0.410 RESID 159 (I): C 176.987 176.987 178.574 -1.587 RESID 159 (I): CA 66.971 66.971 64.539 2.432 RESID 159 (I): H 8.488 8.488 7.742 0.746 RESID 160 (A): N 122.204 122.204 123.152 -0.948 RESID 160 (A): CA 55.284 55.284 54.780 0.504 RESID 160 (A): CB 17.952 17.952 18.643 -0.691 RESID 160 (A): H 7.918 7.918 7.684 0.234 RESID 164 (R): HA 4.101 4.101 4.271 -0.170 RESID 164 (R): C 178.642 178.642 178.451 0.191 RESID 164 (R): CA 58.824 58.824 59.204 -0.380 RESID 164 (R): CB 30.200 30.200 30.249 -0.049 RESID 164 (R): H 7.960 7.960 7.649 0.311 RESID 165 (A): N 122.080 122.080 121.484 0.596 RESID 165 (A): HA 4.117 4.117 4.185 -0.068 RESID 165 (A): C 180.031 180.031 178.953 1.078 RESID 165 (A): CA 54.751 54.751 54.454 0.297 RESID 165 (A): CB 18.680 18.680 18.381 0.298 RESID 165 (A): H 7.642 7.642 7.491 0.151 RESID 166 (L): N 118.952 118.952 118.412 0.540 RESID 166 (L): CA 57.102 57.102 57.449 -0.347 RESID 166 (L): CB 42.559 42.559 42.284 0.275 RESID 166 (L): H 7.997 7.997 7.588 0.409 RESID 167 (E): HA 4.037 4.037 4.084 -0.047 RESID 167 (E): C 177.524 177.524 179.104 -1.580 RESID 167 (E): CA 58.378 58.378 59.161 -0.783 RESID 167 (E): CB 29.797 29.797 29.223 0.574 RESID 168 (R): N 117.043 117.043 117.174 -0.131 RESID 168 (R): HA 4.228 4.228 4.231 -0.003 RESID 168 (R): C 176.836 176.836 177.418 -0.582 RESID 168 (R): CA 57.002 57.002 57.932 -0.930 RESID 168 (R): CB 30.553 30.553 30.567 -0.014 RESID 168 (R): H 7.561 7.561 7.681 -0.120 RESID 169 (I): N 118.035 118.035 114.850 3.185 RESID 169 (I): HA 4.218 4.218 4.391 -0.173 RESID 169 (I): C 176.330 176.330 177.071 -0.741 RESID 169 (I): CA 61.797 61.797 62.038 -0.241 RESID 169 (I): CB 38.625 38.625 37.912 0.713 RESID 169 (I): H 7.581 7.581 7.454 0.127 RESID 170 (T): N 116.777 116.777 116.399 0.378 RESID 170 (T): HA 4.284 4.284 4.420 -0.136 RESID 170 (T): C 173.561 173.561 174.715 -1.154 RESID 170 (T): CA 62.181 62.181 63.280 -1.099 RESID 170 (T): CB 69.953 69.953 69.675 0.278 RESID 170 (T): H 7.915 7.915 7.722 0.193 N HA C CA CB H RESID 5 (L): 3.578 ----- ----- -0.064 -0.287 -0.006 RESID 6 (L): ----- ----- -0.653 -0.097 1.049 ----- RESID 7 (L): -0.459 0.005 -0.797 0.609 0.024 -0.021 RESID 8 (Q): -1.144 -0.116 0.328 -0.356 -0.376 -0.054 RESID 9 (S): -2.622 -0.039 -2.993 -1.094 -0.018 0.449 RESID 10 (L): -0.735 ----- -1.288 0.158 -0.427 0.098 RESID 11 (K): 0.943 -0.198 0.623 1.506 0.278 0.555 RESID 12 (T): -0.041 -0.065 0.588 -0.634 0.187 0.151 RESID 13 (R): 0.582 0.040 0.631 0.210 1.320 0.217 RESID 14 (V): 1.041 -0.248 -0.171 1.133 -0.456 1.080 RESID 15 (A): 1.000 0.115 0.495 0.579 -0.425 0.170 RESID 16 (A): -0.219 -0.558 -2.230 0.163 -0.420 -0.085 RESID 17 (L): 1.464 0.151 0.050 -0.042 0.622 0.247 RESID 18 (H): -0.603 -0.043 1.177 0.158 -1.367 0.204 RESID 19 (T): 1.488 0.113 -1.466 0.620 0.040 0.041 RESID 20 (L): -0.280 -0.046 0.515 0.414 1.018 0.142 RESID 21 (I): -0.901 -0.143 0.698 1.444 -0.573 0.991 RESID 22 (G): -1.573 ----- ----- 1.103 ----- 0.179 RESID 23 (P): ----- 0.212 -0.356 0.526 1.049 ----- RESID 24 (L): -1.742 0.227 -0.224 -3.608 0.671 0.353 RESID 25 (A): 3.661 -0.342 0.416 1.984 0.824 -0.017 RESID 26 (S): -2.194 -0.137 -0.803 -0.627 0.689 0.031 RESID 27 (Q): 2.595 ----- ----- -0.047 -0.134 0.587 RESID 30 (F): ----- -0.047 -0.542 -2.429 0.729 ----- RESID 31 (S): 4.871 ----- ----- 2.904 -1.699 1.683 RESID 32 (P): ----- -0.085 0.404 0.637 0.272 ----- RESID 33 (R): -2.201 -0.118 -0.088 -0.112 -0.178 -0.140 RESID 34 (F): 0.666 0.059 -0.250 -0.892 -0.174 -0.119 RESID 35 (D): 0.866 -0.274 -1.186 -1.237 -1.038 -1.317 RESID 36 (R): 0.368 -0.878 0.649 0.778 -0.426 -0.096 RESID 37 (Q): -1.409 -0.026 -0.594 -0.136 -0.940 0.052 RESID 38 (L): 0.377 -0.403 -1.210 0.297 0.041 -0.571 RESID 39 (F): -0.925 0.036 0.038 -0.851 0.199 0.279 RESID 40 (A): 1.341 -0.268 3.731 1.759 0.493 2.865 RESID 41 (C): -0.694 -0.507 -1.066 1.653 -1.850 1.039 RESID 42 (R): -1.751 0.159 0.701 -1.210 -0.887 -0.532 RESID 43 (G): 2.085 ----- 0.052 0.767 ----- -0.169 RESID 44 (A): -4.888 -0.315 -0.278 -0.030 0.258 0.018 RESID 45 (R): -1.929 0.213 1.029 -0.741 0.925 0.093 RESID 46 (L): 3.053 -0.126 1.095 2.503 -0.591 0.270 RESID 47 (G): -2.878 ----- -0.261 -0.332 ----- 0.829 RESID 48 (D): -0.056 -0.161 0.282 -0.070 -0.493 -0.258 RESID 49 (Y): 0.406 -0.459 -0.228 -0.257 -1.232 -0.343 RESID 50 (L): 0.035 -0.162 -1.483 0.907 0.326 -0.490 RESID 51 (T): 0.881 -0.146 -0.544 0.485 -0.135 0.139 RESID 52 (E): 1.282 0.033 0.233 1.385 -0.781 -0.346 RESID 53 (A): 0.357 0.165 -0.068 0.258 -1.125 0.350 RESID 54 (E): -1.815 -0.170 1.209 0.660 -0.771 0.239 RESID 55 (E): 3.559 -0.250 0.075 0.775 -0.340 0.652 RESID 56 (S): 2.677 -0.463 0.508 0.386 0.551 1.362 RESID 57 (L): 0.728 -0.144 -0.604 1.405 -0.477 0.470 RESID 58 (T): 6.967 -0.029 0.870 1.107 -0.364 0.284 RESID 59 (H): 0.892 ----- ----- -0.860 -0.020 0.540 RESID 61 (E): ----- -0.277 -0.316 0.991 0.070 ----- RESID 62 (A): -1.171 0.216 -0.310 0.633 -0.618 0.284 RESID 63 (A): -0.564 -0.171 0.453 0.963 -0.160 0.349 RESID 64 (V): 0.794 -0.039 2.188 -0.330 -0.046 1.036 RESID 65 (N): 4.737 -0.261 0.784 0.589 -0.173 0.412 RESID 66 (Q): -0.210 -0.062 -0.373 -0.478 -0.463 0.391 RESID 67 (G): 0.778 ----- 0.855 1.760 ----- 0.076 RESID 68 (D): -2.525 -0.073 -0.167 -1.591 -1.676 -0.035 RESID 69 (A): -1.536 -0.175 1.699 1.010 0.061 -0.574 RESID 70 (T): -0.113 -0.105 -0.200 -0.803 -0.109 -0.043 RESID 71 (R): 2.648 -0.258 -0.310 -0.652 0.560 -0.407 RESID 72 (V): -2.259 -0.499 -0.995 1.105 0.068 0.716 RESID 73 (A): -3.829 -0.142 0.858 0.371 -0.153 -0.315 RESID 74 (W): -2.413 -0.057 1.626 1.582 0.106 -0.355 RESID 75 (L): -1.121 0.394 0.672 0.329 1.714 1.171 RESID 76 (A): 0.494 -0.063 0.153 0.776 0.135 0.946 RESID 77 (E): 0.475 -0.115 -0.214 0.175 -0.168 -0.507 RESID 78 (R): 1.663 -0.209 -0.218 -0.444 -0.457 0.005 RESID 79 (L): -0.344 0.160 0.205 -0.203 -0.563 0.732 RESID 80 (A): -0.679 -0.177 0.384 1.087 -0.301 0.481 RESID 81 (A): -1.110 -0.227 1.235 0.628 -0.345 -0.052 RESID 82 (Q): 2.659 -0.465 0.290 1.176 -0.700 0.647 RESID 83 (I): -2.214 -0.173 -0.355 0.496 0.352 1.251 RESID 84 (E): -0.127 -0.061 -0.161 0.273 0.099 0.198 RESID 85 (A): -1.351 -0.037 1.813 0.444 -0.107 0.479 RESID 86 (L): 0.769 -0.055 -1.192 0.892 0.637 0.309 RESID 87 (Q): 1.909 -0.316 0.380 0.705 -0.248 1.076 RESID 88 (R): -1.171 -0.099 0.614 0.369 -0.115 0.222 RESID 89 (E): 0.013 0.018 0.534 -0.804 -0.172 0.002 RESID 90 (A): 0.131 -0.359 -1.383 -0.121 -0.373 0.710 RESID 91 (A): -1.313 -0.096 0.444 -0.238 -0.210 -0.060 RESID 92 (T): 1.671 -0.160 -0.556 0.414 0.520 -0.008 RESID 93 (A): 0.625 -0.186 0.387 -0.299 0.959 0.454 RESID 94 (T): 1.567 0.040 -0.833 -0.202 0.620 0.187 RESID 95 (L): 1.886 -0.059 -0.388 -0.038 -0.050 0.360 RESID 96 (R): 3.584 ----- ----- -1.381 -0.200 0.402 RESID 97 (R): ----- -0.423 0.472 2.384 0.911 ----- RESID 98 (H): 3.924 -0.377 -0.022 -0.339 -0.811 -0.373 RESID 99 (E): 2.239 -0.078 -0.863 -0.564 -0.129 0.003 RESID 100 (N): 2.694 -0.273 -1.258 -0.380 -0.870 -0.352 RESID 101 (A): 0.683 -0.176 -0.583 -0.221 0.316 -0.124 RESID 102 (H): -1.572 0.237 1.354 -0.469 0.515 -0.173 RESID 103 (L): 5.189 0.128 ----- 0.307 0.935 0.090 RESID 104 (P): ----- 0.019 -0.421 -0.337 0.364 ----- RESID 105 (G): 4.257 ----- -0.457 1.007 ----- 0.940 RESID 106 (G): -1.397 ----- ----- 0.187 ----- 0.709 RESID 108 (L): ----- 0.035 0.682 0.315 0.093 ----- RESID 109 (H): 0.629 -0.277 1.558 0.036 1.027 -0.180 RESID 110 (A): 0.572 -0.180 0.102 -0.017 -0.569 -0.616 RESID 111 (R): 0.739 0.237 -1.052 -0.269 0.383 0.476 RESID 112 (L): -0.180 0.025 -1.055 -0.031 -0.413 0.312 RESID 113 (A): -0.012 ----- ----- 0.102 -0.820 -0.391 RESID 121 (R): ----- -0.031 0.719 0.691 0.121 ----- RESID 122 (L): 1.226 -0.107 0.301 0.279 1.017 1.103 RESID 123 (L): 1.126 -0.056 0.836 0.832 0.233 0.864 RESID 124 (A): -0.604 0.204 1.641 0.311 -0.184 0.302 RESID 125 (M): 1.807 0.098 -0.037 -0.028 1.505 0.352 RESID 126 (K): 3.508 -0.243 -1.515 0.995 0.822 1.182 RESID 127 (N): -0.865 ----- ----- 0.354 0.013 0.659 RESID 130 (E): ----- ----- 1.535 1.881 ----- ----- RESID 131 (Q): 1.387 0.031 0.557 -0.074 -0.689 0.237 RESID 132 (R): 0.359 ----- ----- 0.210 0.341 0.192 RESID 134 (A): ----- 0.030 0.307 -0.092 -0.097 ----- RESID 135 (E): -2.165 0.033 -1.226 -0.181 0.885 -0.873 RESID 136 (R): -1.563 0.064 -1.795 -0.826 1.385 -0.192 RESID 137 (H): 5.648 -0.927 -0.104 -2.103 -0.942 0.719 RESID 138 (D): 1.570 -0.086 ----- -0.798 1.289 -0.964 RESID 139 (P): ----- 0.204 1.526 0.145 0.469 ----- RESID 140 (Q): 2.738 -0.059 1.268 0.510 -0.171 -0.082 RESID 141 (L): 4.000 -0.350 0.300 0.314 1.506 0.226 RESID 142 (A): -1.445 -0.571 0.586 0.962 -1.043 -0.217 RESID 143 (R): -0.903 ----- ----- -0.196 ----- -0.304 RESID 144 (E): ----- ----- 0.454 0.741 ----- 0.253 RESID 145 (I): 1.081 -0.321 -0.080 1.720 -0.154 0.474 RESID 146 (T): 0.109 0.070 0.532 -0.874 0.212 0.237 RESID 147 (A): 0.158 ----- ----- 0.385 -0.231 0.273 RESID 149 (D): ----- 0.101 0.882 -1.474 -0.007 ----- RESID 150 (E): 1.046 -0.074 0.532 1.036 -0.547 0.346 RESID 151 (R): 0.487 -0.206 0.912 1.551 1.028 0.337 RESID 152 (L): 3.288 -0.292 0.362 0.187 0.155 1.156 RESID 153 (T): 5.122 -0.303 0.424 1.192 -0.157 0.902 RESID 154 (R): -0.473 -0.119 0.057 0.443 ----- -0.422 RESID 155 (C): 4.275 -0.089 0.050 -1.448 -0.838 0.205 RESID 156 (R): -1.188 -0.107 1.377 1.134 -0.543 1.175 RESID 157 (T): 3.337 0.046 -0.530 0.741 0.143 0.730 RESID 158 (A): 1.621 ----- 1.570 0.531 -1.424 0.124 RESID 159 (I): 3.453 -0.410 -1.587 2.432 ----- 0.746 RESID 160 (A): -0.948 ----- ----- 0.504 -0.691 0.234 RESID 164 (R): ----- -0.170 0.191 -0.380 -0.049 0.311 RESID 165 (A): 0.596 -0.068 1.078 0.297 0.298 0.151 RESID 166 (L): 0.540 ----- ----- -0.347 0.275 0.409 RESID 167 (E): ----- -0.047 -1.580 -0.783 0.574 ----- RESID 168 (R): -0.131 -0.003 -0.582 -0.930 -0.014 -0.120 RESID 169 (I): 3.185 -0.173 -0.741 -0.241 0.713 0.127 RESID 170 (T): 0.378 -0.136 -1.154 -1.099 0.278 0.193 DATA CS_STAT_INFO N RMS: 2.143 ppm Count: 132 Average Difference: -0.595 +/- 2.067 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 136 Average Difference: 0.096 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 133 Average Difference: -0.074 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 149 Average Difference: -0.221 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 0.676 ppm Count: 138 Average Difference: 0.013 +/- 0.679 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 134 Average Difference: -0.254 +/- 0.545 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.514 -0.162 RESID 4 (P): C 177.939 177.939 178.681 -0.742 RESID 4 (P): CA 64.407 64.407 64.759 -0.352 RESID 4 (P): CB 31.729 31.729 31.504 0.225 RESID 5 (L): N 121.414 121.414 117.910 3.504 RESID 5 (L): CA 56.929 56.929 57.351 -0.422 RESID 5 (L): CB 41.653 41.653 42.033 -0.380 RESID 5 (L): H 7.873 7.873 7.790 0.083 RESID 6 (L): C 178.392 178.392 178.675 -0.283 RESID 6 (L): CA 57.486 57.486 57.714 -0.228 RESID 6 (L): CB 42.246 42.246 41.834 0.412 RESID 7 (L): N 118.853 118.853 119.185 -0.332 RESID 7 (L): HA 3.943 3.943 3.982 -0.039 RESID 7 (L): C 178.010 178.010 178.686 -0.676 RESID 7 (L): CA 58.239 58.239 57.817 0.422 RESID 7 (L): CB 41.849 41.849 41.783 0.066 RESID 7 (L): H 7.899 7.899 7.899 -0.000 RESID 8 (Q): N 117.538 117.538 118.551 -1.013 RESID 8 (Q): HA 3.942 3.942 4.035 -0.093 RESID 8 (Q): C 178.603 178.603 178.251 0.352 RESID 8 (Q): CA 59.298 59.298 59.752 -0.454 RESID 8 (Q): CB 28.369 28.369 28.682 -0.313 RESID 8 (Q): H 8.011 8.011 8.174 -0.163 RESID 9 (S): N 114.297 114.297 116.914 -2.617 RESID 9 (S): HA 4.232 4.232 4.260 -0.028 RESID 9 (S): C 173.615 173.615 176.672 -3.057 RESID 9 (S): CA 61.259 61.259 62.397 -1.138 RESID 9 (S): CB 62.889 62.889 62.874 0.015 RESID 9 (S): H 8.100 8.100 7.649 0.451 RESID 10 (L): N 121.752 121.752 122.419 -0.667 RESID 10 (L): C 177.475 177.475 178.813 -1.338 RESID 10 (L): CA 58.483 58.483 58.227 0.256 RESID 10 (L): CB 41.438 41.438 41.786 -0.348 RESID 10 (L): H 7.996 7.996 7.953 0.043 RESID 11 (K): N 119.475 119.475 118.228 1.247 RESID 11 (K): HA 3.913 3.913 4.093 -0.180 RESID 11 (K): C 179.915 179.915 179.298 0.617 RESID 11 (K): CA 60.776 60.776 59.231 1.545 RESID 11 (K): CB 32.481 32.481 32.105 0.376 RESID 11 (K): H 8.621 8.621 8.122 0.499 RESID 12 (T): N 115.770 115.770 115.688 0.082 RESID 12 (T): HA 3.981 3.981 4.138 -0.157 RESID 12 (T): C 177.131 177.131 176.544 0.587 RESID 12 (T): CA 66.418 66.418 65.990 0.428 RESID 12 (T): CB 68.863 68.863 68.245 0.618 RESID 12 (T): H 8.068 8.068 7.923 0.145 RESID 13 (R): N 122.076 122.076 121.360 0.716 RESID 13 (R): HA 4.128 4.128 4.098 0.030 RESID 13 (R): C 179.627 179.627 178.958 0.669 RESID 13 (R): CA 59.681 59.681 59.352 0.329 RESID 13 (R): CB 31.366 31.366 30.025 1.341 RESID 13 (R): H 7.998 7.998 7.792 0.206 RESID 14 (V): N 120.800 120.800 120.006 0.794 RESID 14 (V): HA 3.579 3.579 3.799 -0.220 RESID 14 (V): C 177.399 177.399 177.356 0.043 RESID 14 (V): CA 67.328 67.328 66.565 0.763 RESID 14 (V): CB 31.290 31.290 31.751 -0.461 RESID 14 (V): H 8.534 8.534 7.423 1.111 RESID 15 (A): N 122.924 122.924 121.775 1.149 RESID 15 (A): HA 4.191 4.191 4.110 0.081 RESID 15 (A): C 179.766 179.766 179.154 0.612 RESID 15 (A): CA 55.406 55.406 54.699 0.707 RESID 15 (A): CB 17.798 17.798 18.191 -0.393 RESID 15 (A): H 7.970 7.970 7.828 0.142 RESID 16 (A): N 121.404 121.404 121.754 -0.350 RESID 16 (A): HA 3.910 3.910 4.343 -0.433 RESID 16 (A): C 177.533 177.533 179.655 -2.122 RESID 16 (A): CA 54.718 54.718 54.516 0.202 RESID 16 (A): CB 18.066 18.066 18.629 -0.563 RESID 16 (A): H 8.038 8.038 8.135 -0.097 RESID 17 (L): N 120.033 120.033 118.573 1.460 RESID 17 (L): HA 4.064 4.064 3.968 0.096 RESID 17 (L): C 178.705 178.705 178.517 0.188 RESID 17 (L): CA 57.493 57.493 57.613 -0.120 RESID 17 (L): CB 42.607 42.607 42.151 0.456 RESID 17 (L): H 7.951 7.951 7.696 0.255 RESID 18 (H): N 118.009 118.009 118.588 -0.579 RESID 18 (H): HA 4.014 4.014 4.031 -0.017 RESID 18 (H): C 177.934 177.934 176.607 1.327 RESID 18 (H): CA 60.325 60.325 60.330 -0.005 RESID 18 (H): CB 28.703 28.703 29.957 -1.254 RESID 18 (H): H 8.339 8.339 8.248 0.090 RESID 19 (T): N 114.200 114.200 111.748 2.452 RESID 19 (T): HA 4.032 4.032 4.042 -0.010 RESID 19 (T): C 175.507 175.507 175.892 -0.385 RESID 19 (T): CA 65.558 65.558 64.034 1.524 RESID 19 (T): CB 68.853 68.853 68.654 0.199 RESID 19 (T): H 7.667 7.667 7.794 -0.127 RESID 20 (L): N 121.500 121.500 120.272 1.228 RESID 20 (L): HA 4.135 4.135 4.378 -0.243 RESID 20 (L): C 177.597 177.597 176.594 1.003 RESID 20 (L): CA 57.326 57.326 55.664 1.661 RESID 20 (L): CB 43.485 43.485 42.989 0.496 RESID 20 (L): H 7.550 7.550 7.262 0.288 RESID 21 (I): N 114.410 114.410 111.864 2.546 RESID 21 (I): HA 3.837 3.837 4.195 -0.358 RESID 21 (I): C 176.555 176.555 175.799 0.756 RESID 21 (I): CA 61.401 61.401 59.219 2.182 RESID 21 (I): CB 36.924 36.924 37.511 -0.587 RESID 21 (I): H 8.381 8.381 7.303 1.078 RESID 22 (G): N 108.631 108.631 110.469 -1.838 RESID 22 (G): CA 48.174 48.174 46.791 1.383 RESID 22 (G): H 7.671 7.671 7.976 -0.305 RESID 23 (P): HA 4.427 4.427 4.266 0.161 RESID 23 (P): C 177.167 177.167 177.367 -0.200 RESID 23 (P): CA 64.692 64.692 64.329 0.363 RESID 23 (P): CB 32.179 32.179 31.430 0.749 RESID 24 (L): N 117.331 117.331 116.816 0.515 RESID 24 (L): HA 4.428 4.428 4.826 -0.398 RESID 24 (L): C 178.065 178.065 178.055 0.010 RESID 24 (L): CA 54.289 54.289 55.218 -0.929 RESID 24 (L): CB 42.787 42.787 41.669 1.118 RESID 24 (L): H 7.894 7.894 7.645 0.249 RESID 25 (A): N 121.648 121.648 122.291 -0.643 RESID 25 (A): HA 3.642 3.642 4.118 -0.476 RESID 25 (A): C 178.615 178.615 178.471 0.144 RESID 25 (A): CA 55.294 55.294 55.419 -0.125 RESID 25 (A): CB 19.113 19.113 18.698 0.415 RESID 25 (A): H 7.586 7.586 7.470 0.116 RESID 26 (S): N 109.404 109.404 110.576 -1.172 RESID 26 (S): HA 4.204 4.204 4.641 -0.437 RESID 26 (S): C 174.433 174.433 174.822 -0.389 RESID 26 (S): CA 58.969 58.969 59.794 -0.825 RESID 26 (S): CB 63.568 63.568 64.095 -0.527 RESID 26 (S): H 8.090 8.090 8.338 -0.247 RESID 27 (Q): N 122.159 122.159 120.943 1.216 RESID 27 (Q): CA 57.101 57.101 54.945 2.156 RESID 27 (Q): CB 29.625 29.625 30.782 -1.157 RESID 27 (Q): H 7.889 7.889 7.850 0.039 RESID 30 (F): HA 4.581 4.581 4.926 -0.345 RESID 30 (F): C 175.397 175.397 174.790 0.607 RESID 30 (F): CA 55.975 55.975 58.150 -2.175 RESID 30 (F): CB 41.477 41.477 39.894 1.583 RESID 31 (S): N 122.483 122.483 122.646 -0.163 RESID 31 (S): CA 58.044 58.044 55.626 2.418 RESID 31 (S): CB 62.334 62.334 64.502 -2.168 RESID 31 (S): H 10.332 10.332 8.410 1.922 RESID 32 (P): HA 4.427 4.427 4.484 -0.057 RESID 32 (P): C 177.165 177.165 177.283 -0.118 RESID 32 (P): CA 64.391 64.391 64.094 0.297 RESID 32 (P): CB 32.073 32.073 32.115 -0.042 RESID 33 (R): N 114.830 114.830 117.477 -2.647 RESID 33 (R): HA 4.298 4.298 4.468 -0.170 RESID 33 (R): C 175.978 175.978 174.940 1.038 RESID 33 (R): CA 55.219 55.219 55.221 -0.002 RESID 33 (R): CB 30.192 30.192 30.177 0.015 RESID 33 (R): H 7.627 7.627 7.940 -0.313 RESID 34 (F): N 121.713 121.713 121.812 -0.099 RESID 34 (F): HA 4.373 4.373 4.436 -0.063 RESID 34 (F): C 175.522 175.522 174.983 0.539 RESID 34 (F): CA 58.188 58.188 57.774 0.414 RESID 34 (F): CB 39.252 39.252 39.248 0.004 RESID 34 (F): H 7.435 7.435 7.720 -0.285 RESID 35 (D): N 128.517 128.517 128.154 0.363 RESID 35 (D): HA 4.542 4.542 4.954 -0.412 RESID 35 (D): C 175.542 175.542 176.480 -0.938 RESID 35 (D): CA 53.301 53.301 53.925 -0.625 RESID 35 (D): CB 39.897 39.897 42.101 -2.204 RESID 35 (D): H 7.716 7.716 8.698 -0.982 RESID 36 (R): N 123.319 123.319 122.719 0.600 RESID 36 (R): HA 3.591 3.591 4.517 -0.926 RESID 36 (R): C 177.713 177.713 177.633 0.080 RESID 36 (R): CA 58.393 58.393 57.219 1.174 RESID 36 (R): CB 30.127 30.127 30.432 -0.305 RESID 36 (R): H 7.986 7.986 8.835 -0.849 RESID 37 (Q): N 115.995 115.995 118.731 -2.736 RESID 37 (Q): HA 4.216 4.216 4.238 -0.022 RESID 37 (Q): C 176.758 176.758 177.058 -0.300 RESID 37 (Q): CA 57.449 57.449 57.969 -0.520 RESID 37 (Q): CB 27.855 27.855 28.694 -0.839 RESID 37 (Q): H 8.404 8.404 8.358 0.046 RESID 38 (L): N 118.578 118.578 120.055 -1.477 RESID 38 (L): HA 3.877 3.877 4.266 -0.389 RESID 38 (L): C 174.588 174.588 175.956 -1.368 RESID 38 (L): CA 55.229 55.229 54.983 0.246 RESID 38 (L): CB 42.962 42.962 42.877 0.085 RESID 38 (L): H 7.200 7.200 7.767 -0.567 RESID 39 (F): N 116.297 116.297 118.876 -2.579 RESID 39 (F): HA 4.654 4.654 4.813 -0.159 RESID 39 (F): C 174.819 174.819 174.817 0.002 RESID 39 (F): CA 56.468 56.468 56.608 -0.140 RESID 39 (F): CB 42.167 42.167 42.697 -0.530 RESID 39 (F): H 7.643 7.643 7.285 0.358 RESID 40 (A): N 129.265 129.265 127.520 1.745 RESID 40 (A): HA 4.362 4.362 4.788 -0.426 RESID 40 (A): C 179.902 179.902 175.596 4.306 RESID 40 (A): CA 53.050 53.050 51.283 1.767 RESID 40 (A): CB 19.621 19.621 19.910 -0.288 RESID 40 (A): H 11.522 11.522 8.878 2.644 RESID 41 (C): N 119.133 119.133 119.819 -0.686 RESID 41 (C): HA 4.157 4.157 4.851 -0.694 RESID 41 (C): C 174.235 174.235 174.104 0.131 RESID 41 (C): CA 58.841 58.841 57.757 1.084 RESID 41 (C): CB 28.192 28.192 30.150 -1.958 RESID 41 (C): H 9.485 9.485 8.624 0.861 RESID 42 (R): N 122.708 122.708 124.407 -1.699 RESID 42 (R): HA 4.452 4.452 4.449 0.003 RESID 42 (R): C 177.110 177.110 175.965 1.145 RESID 42 (R): CA 55.230 55.230 55.582 -0.352 RESID 42 (R): CB 29.559 29.559 30.209 -0.650 RESID 42 (R): H 8.436 8.436 8.712 -0.276 RESID 43 (G): N 108.436 108.436 109.217 -0.781 RESID 43 (G): C 173.531 173.531 173.115 0.416 RESID 43 (G): CA 45.512 45.512 45.084 0.428 RESID 43 (G): H 7.740 7.740 7.933 -0.193 RESID 44 (A): N 122.462 122.462 125.303 -2.841 RESID 44 (A): HA 4.518 4.518 4.700 -0.182 RESID 44 (A): C 176.735 176.735 175.576 1.159 RESID 44 (A): CA 52.442 52.442 52.414 0.028 RESID 44 (A): CB 20.752 20.752 19.732 1.020 RESID 44 (A): H 8.401 8.401 8.233 0.168 RESID 45 (R): N 114.663 114.663 121.225 -6.562 RESID 45 (R): HA 4.981 4.981 4.809 0.172 RESID 45 (R): C 177.959 177.959 176.021 1.938 RESID 45 (R): CA 53.884 53.884 55.756 -1.872 RESID 45 (R): CB 32.076 32.076 33.343 -1.267 RESID 45 (R): H 8.016 8.016 8.148 -0.132 RESID 46 (L): N 124.360 124.360 125.330 -0.970 RESID 46 (L): HA 4.051 4.051 4.416 -0.365 RESID 46 (L): C 179.163 179.163 177.824 1.339 RESID 46 (L): CA 58.823 58.823 56.684 2.139 RESID 46 (L): CB 41.630 41.630 42.430 -0.800 RESID 46 (L): H 8.934 8.934 8.373 0.561 RESID 47 (G): N 103.202 103.202 106.372 -3.170 RESID 47 (G): C 175.652 175.652 175.404 0.248 RESID 47 (G): CA 46.941 46.941 47.059 -0.118 RESID 47 (G): H 9.370 9.370 8.707 0.663 RESID 48 (D): N 121.215 121.215 120.967 0.248 RESID 48 (D): HA 4.353 4.353 4.563 -0.210 RESID 48 (D): C 178.160 178.160 178.072 0.088 RESID 48 (D): CA 57.534 57.534 56.941 0.593 RESID 48 (D): CB 40.579 40.579 41.199 -0.620 RESID 48 (D): H 7.664 7.664 7.701 -0.037 RESID 49 (Y): N 120.041 120.041 119.047 0.994 RESID 49 (Y): HA 3.953 3.953 4.437 -0.484 RESID 49 (Y): C 177.558 177.558 177.877 -0.319 RESID 49 (Y): CA 60.713 60.713 60.663 0.050 RESID 49 (Y): CB 37.613 37.613 38.502 -0.889 RESID 49 (Y): H 7.226 7.226 7.325 -0.099 RESID 50 (L): N 120.180 120.180 120.019 0.161 RESID 50 (L): HA 4.077 4.077 4.201 -0.124 RESID 50 (L): C 177.830 177.830 179.226 -1.396 RESID 50 (L): CA 58.139 58.139 57.317 0.822 RESID 50 (L): CB 41.229 41.229 40.994 0.235 RESID 50 (L): H 7.456 7.456 7.720 -0.264 RESID 51 (T): N 115.985 115.985 114.868 1.117 RESID 51 (T): HA 3.961 3.961 4.068 -0.107 RESID 51 (T): C 176.085 176.085 176.921 -0.836 RESID 51 (T): CA 66.997 66.997 67.175 -0.178 RESID 51 (T): CB 68.571 68.571 68.725 -0.154 RESID 51 (T): H 8.048 8.048 7.770 0.278 RESID 52 (E): N 121.979 121.979 120.553 1.426 RESID 52 (E): HA 4.183 4.183 4.184 -0.001 RESID 52 (E): C 178.558 178.558 178.359 0.199 RESID 52 (E): CA 60.443 60.443 59.019 1.424 RESID 52 (E): CB 28.770 28.770 29.407 -0.637 RESID 52 (E): H 7.467 7.467 7.840 -0.373 RESID 53 (A): N 123.055 123.055 122.657 0.398 RESID 53 (A): HA 4.332 4.332 4.187 0.145 RESID 53 (A): C 179.511 179.511 179.372 0.139 RESID 53 (A): CA 55.429 55.429 55.093 0.336 RESID 53 (A): CB 17.029 17.029 18.199 -1.170 RESID 53 (A): H 8.063 8.063 7.780 0.283 RESID 54 (E): N 116.721 116.721 119.355 -2.634 RESID 54 (E): HA 3.898 3.898 4.038 -0.140 RESID 54 (E): C 180.024 180.024 178.804 1.220 RESID 54 (E): CA 60.324 60.324 59.586 0.738 RESID 54 (E): CB 28.967 28.967 29.715 -0.748 RESID 54 (E): H 8.396 8.396 8.193 0.203 RESID 55 (E): N 122.383 122.383 119.465 2.918 RESID 55 (E): HA 4.024 4.024 4.245 -0.221 RESID 55 (E): C 179.390 179.390 179.640 -0.250 RESID 55 (E): CA 59.609 59.609 59.006 0.603 RESID 55 (E): CB 29.203 29.203 29.754 -0.551 RESID 55 (E): H 8.509 8.509 7.768 0.741 RESID 56 (S): N 118.392 118.392 116.624 1.768 RESID 56 (S): HA 3.806 3.806 4.160 -0.354 RESID 56 (S): C 176.327 176.327 176.160 0.167 RESID 56 (S): CA 62.239 62.239 62.376 -0.137 RESID 56 (S): CB 63.549 63.549 63.146 0.403 RESID 56 (S): H 8.920 8.920 8.135 0.785 RESID 57 (L): N 122.726 122.726 121.696 1.030 RESID 57 (L): HA 4.069 4.069 4.135 -0.066 RESID 57 (L): C 178.015 178.015 178.106 -0.091 RESID 57 (L): CA 58.403 58.403 57.856 0.547 RESID 57 (L): CB 40.841 40.841 42.068 -1.227 RESID 57 (L): H 7.990 7.990 7.533 0.457 RESID 58 (T): N 117.384 117.384 110.997 6.387 RESID 58 (T): HA 4.237 4.237 4.059 0.177 RESID 58 (T): C 177.853 177.853 176.769 1.084 RESID 58 (T): CA 66.700 66.700 65.798 0.902 RESID 58 (T): CB 68.472 68.472 68.701 -0.229 RESID 58 (T): H 8.036 8.036 7.615 0.421 RESID 59 (H): N 121.598 121.598 121.293 0.305 RESID 59 (H): CA 58.257 58.257 59.271 -1.014 RESID 59 (H): CB 30.241 30.241 30.278 -0.037 RESID 59 (H): H 8.306 8.306 7.782 0.523 RESID 61 (E): HA 3.731 3.731 3.921 -0.190 RESID 61 (E): C 178.397 178.397 178.345 0.052 RESID 61 (E): CA 60.559 60.559 59.437 1.122 RESID 61 (E): CB 29.474 29.474 29.489 -0.015 RESID 62 (A): N 120.523 120.523 121.572 -1.049 RESID 62 (A): HA 4.206 4.206 4.007 0.199 RESID 62 (A): C 178.841 178.841 178.827 0.014 RESID 62 (A): CA 55.461 55.461 54.739 0.722 RESID 62 (A): CB 17.776 17.776 18.475 -0.699 RESID 62 (A): H 7.727 7.727 7.428 0.299 RESID 63 (A): N 120.024 120.024 119.435 0.589 RESID 63 (A): HA 4.182 4.182 4.048 0.134 RESID 63 (A): C 179.925 179.925 179.374 0.551 RESID 63 (A): CA 55.331 55.331 54.489 0.842 RESID 63 (A): CB 18.250 18.250 18.765 -0.515 RESID 63 (A): H 7.834 7.834 7.425 0.409 RESID 64 (V): N 119.517 119.517 118.670 0.847 RESID 64 (V): HA 3.517 3.517 3.731 -0.214 RESID 64 (V): C 179.711 179.711 177.442 2.269 RESID 64 (V): CA 66.214 66.214 65.379 0.835 RESID 64 (V): CB 31.623 31.623 31.316 0.307 RESID 64 (V): H 8.505 8.505 7.515 0.990 RESID 65 (N): N 119.510 119.510 117.485 2.025 RESID 65 (N): HA 4.443 4.443 4.412 0.031 RESID 65 (N): C 177.042 177.042 176.857 0.185 RESID 65 (N): CA 55.956 55.956 55.363 0.593 RESID 65 (N): CB 38.308 38.308 38.406 -0.098 RESID 65 (N): H 8.104 8.104 7.640 0.464 RESID 66 (Q): N 116.880 116.880 118.310 -1.430 RESID 66 (Q): HA 4.247 4.247 4.361 -0.114 RESID 66 (Q): C 176.836 176.836 176.870 -0.034 RESID 66 (Q): CA 56.373 56.373 57.468 -1.095 RESID 66 (Q): CB 29.380 29.380 29.860 -0.480 RESID 66 (Q): H 7.936 7.936 7.408 0.528 RESID 67 (G): N 108.555 108.555 107.498 1.057 RESID 67 (G): C 174.530 174.530 173.862 0.668 RESID 67 (G): CA 46.264 46.264 44.746 1.518 RESID 67 (G): H 7.878 7.878 7.867 0.011 RESID 68 (D): N 119.205 119.205 121.781 -2.576 RESID 68 (D): HA 4.768 4.768 4.895 -0.127 RESID 68 (D): C 175.429 175.429 175.383 0.046 RESID 68 (D): CA 52.329 52.329 54.206 -1.877 RESID 68 (D): CB 40.169 40.169 41.639 -1.470 RESID 68 (D): H 7.719 7.719 7.837 -0.118 RESID 69 (A): N 127.348 127.348 128.452 -1.104 RESID 69 (A): HA 3.926 3.926 4.166 -0.240 RESID 69 (A): C 180.433 180.433 178.735 1.698 RESID 69 (A): CA 55.674 55.674 54.384 1.290 RESID 69 (A): CB 19.046 19.046 18.994 0.052 RESID 69 (A): H 8.192 8.192 8.786 -0.594 RESID 70 (T): N 114.481 114.481 114.419 0.062 RESID 70 (T): HA 4.002 4.002 4.123 -0.121 RESID 70 (T): C 176.469 176.469 176.767 -0.298 RESID 70 (T): CA 66.005 66.005 66.223 -0.218 RESID 70 (T): CB 68.600 68.600 68.683 -0.083 RESID 70 (T): H 8.411 8.411 8.469 -0.058 RESID 71 (R): N 123.465 123.465 121.248 2.217 RESID 71 (R): HA 4.146 4.146 4.518 -0.372 RESID 71 (R): C 178.134 178.134 178.862 -0.728 RESID 71 (R): CA 58.685 58.685 58.946 -0.261 RESID 71 (R): CB 30.608 30.608 30.105 0.503 RESID 71 (R): H 7.479 7.479 7.753 -0.274 RESID 72 (V): N 118.464 118.464 120.715 -2.251 RESID 72 (V): HA 3.317 3.317 3.814 -0.497 RESID 72 (V): C 176.705 176.705 177.707 -1.002 RESID 72 (V): CA 67.074 67.074 66.075 0.999 RESID 72 (V): CB 31.990 31.990 31.892 0.098 RESID 72 (V): H 8.226 8.226 7.523 0.703 RESID 73 (A): N 118.705 118.705 122.392 -3.687 RESID 73 (A): HA 4.004 4.004 4.059 -0.055 RESID 73 (A): C 180.225 180.225 179.017 1.208 RESID 73 (A): CA 55.396 55.396 55.300 0.096 RESID 73 (A): CB 18.051 18.051 18.445 -0.394 RESID 73 (A): H 7.569 7.569 7.868 -0.299 RESID 74 (W): N 117.992 117.992 120.376 -2.384 RESID 74 (W): HA 4.290 4.290 4.343 -0.053 RESID 74 (W): C 179.152 179.152 177.461 1.691 RESID 74 (W): CA 61.147 61.147 59.724 1.423 RESID 74 (W): CB 29.408 29.408 29.366 0.043 RESID 74 (W): H 7.698 7.698 8.042 -0.344 RESID 75 (L): N 120.018 120.018 121.149 -1.131 RESID 75 (L): HA 3.802 3.802 3.431 0.371 RESID 75 (L): C 179.167 179.167 178.497 0.670 RESID 75 (L): CA 57.770 57.770 57.508 0.262 RESID 75 (L): CB 43.478 43.478 41.782 1.696 RESID 75 (L): H 8.701 8.701 7.595 1.106 RESID 76 (A): N 121.674 121.674 121.145 0.529 RESID 76 (A): HA 3.849 3.849 3.921 -0.072 RESID 76 (A): C 179.966 179.966 179.800 0.166 RESID 76 (A): CA 55.837 55.837 55.043 0.794 RESID 76 (A): CB 18.139 18.139 18.008 0.131 RESID 76 (A): H 8.918 8.918 7.926 0.992 RESID 77 (E): N 118.509 118.509 118.142 0.367 RESID 77 (E): HA 3.909 3.909 4.022 -0.113 RESID 77 (E): C 178.967 178.967 179.200 -0.233 RESID 77 (E): CA 59.363 59.363 59.276 0.087 RESID 77 (E): CB 29.436 29.436 29.590 -0.154 RESID 77 (E): H 7.495 7.495 8.022 -0.527 RESID 78 (R): N 121.040 121.040 119.108 1.932 RESID 78 (R): HA 3.796 3.796 4.027 -0.231 RESID 78 (R): C 178.108 178.108 178.351 -0.243 RESID 78 (R): CA 58.581 58.581 58.653 -0.072 RESID 78 (R): CB 29.491 29.491 29.902 -0.411 RESID 78 (R): H 7.709 7.709 7.685 0.024 RESID 79 (L): N 119.560 119.560 119.998 -0.438 RESID 79 (L): HA 4.253 4.253 4.077 0.176 RESID 79 (L): C 178.451 178.451 178.394 0.057 RESID 79 (L): CA 57.432 57.432 57.566 -0.134 RESID 79 (L): CB 41.446 41.446 41.946 -0.500 RESID 79 (L): H 8.562 8.562 7.871 0.691 RESID 80 (A): N 120.047 120.047 120.655 -0.608 RESID 80 (A): HA 3.822 3.822 4.005 -0.183 RESID 80 (A): C 179.778 179.778 179.390 0.388 RESID 80 (A): CA 56.013 56.013 54.902 1.111 RESID 80 (A): CB 17.750 17.750 18.070 -0.320 RESID 80 (A): H 8.073 8.073 7.593 0.480 RESID 81 (A): N 119.605 119.605 120.741 -1.136 RESID 81 (A): HA 4.121 4.121 4.329 -0.208 RESID 81 (A): C 180.969 180.969 179.693 1.276 RESID 81 (A): CA 55.027 55.027 54.403 0.624 RESID 81 (A): CB 18.265 18.265 18.599 -0.334 RESID 81 (A): H 7.517 7.517 7.583 -0.066 RESID 82 (Q): N 120.268 120.268 117.658 2.610 RESID 82 (Q): HA 3.577 3.577 4.053 -0.476 RESID 82 (Q): C 178.713 178.713 178.523 0.190 RESID 82 (Q): CA 59.724 59.724 58.512 1.212 RESID 82 (Q): CB 28.109 28.109 28.708 -0.599 RESID 82 (Q): H 8.290 8.290 7.638 0.652 RESID 83 (I): N 118.450 118.450 120.833 -2.383 RESID 83 (I): HA 3.541 3.541 3.631 -0.090 RESID 83 (I): C 177.811 177.811 178.027 -0.216 RESID 83 (I): CA 65.755 65.755 65.520 0.235 RESID 83 (I): CB 38.379 38.379 37.923 0.456 RESID 83 (I): H 8.779 8.779 7.538 1.241 RESID 84 (E): N 118.709 118.709 118.958 -0.249 RESID 84 (E): HA 3.953 3.953 4.015 -0.062 RESID 84 (E): C 178.940 178.940 179.101 -0.161 RESID 84 (E): CA 59.557 59.557 59.293 0.264 RESID 84 (E): CB 29.321 29.321 29.225 0.096 RESID 84 (E): H 7.885 7.885 7.690 0.195 RESID 85 (A): N 120.392 120.392 121.586 -1.194 RESID 85 (A): HA 4.156 4.156 4.199 -0.043 RESID 85 (A): C 181.291 181.291 179.730 1.561 RESID 85 (A): CA 55.262 55.262 54.750 0.512 RESID 85 (A): CB 18.839 18.839 18.727 0.112 RESID 85 (A): H 8.013 8.013 7.617 0.396 RESID 86 (L): N 118.589 118.589 117.754 0.835 RESID 86 (L): HA 4.051 4.051 4.076 -0.025 RESID 86 (L): C 178.323 178.323 179.358 -1.035 RESID 86 (L): CA 58.121 58.121 57.157 0.964 RESID 86 (L): CB 42.757 42.757 42.069 0.688 RESID 86 (L): H 8.266 8.266 7.967 0.299 RESID 87 (Q): N 119.915 119.915 117.897 2.018 RESID 87 (Q): HA 3.716 3.716 4.042 -0.326 RESID 87 (Q): C 178.971 178.971 178.142 0.829 RESID 87 (Q): CA 59.810 59.810 58.798 1.012 RESID 87 (Q): CB 28.316 28.316 28.475 -0.159 RESID 87 (Q): H 8.933 8.933 7.804 1.129 RESID 88 (R): N 118.312 118.312 118.831 -0.519 RESID 88 (R): HA 4.058 4.058 4.166 -0.108 RESID 88 (R): C 179.306 179.306 178.346 0.960 RESID 88 (R): CA 59.434 59.434 58.890 0.544 RESID 88 (R): CB 30.288 30.288 30.580 -0.292 RESID 88 (R): H 7.975 7.975 7.716 0.259 RESID 89 (E): N 119.678 119.678 119.073 0.605 RESID 89 (E): HA 4.180 4.180 4.208 -0.028 RESID 89 (E): C 178.781 178.781 178.342 0.439 RESID 89 (E): CA 58.180 58.180 58.862 -0.682 RESID 89 (E): CB 29.526 29.526 29.727 -0.201 RESID 89 (E): H 7.729 7.729 7.662 0.067 RESID 90 (A): N 121.010 121.010 121.886 -0.876 RESID 90 (A): HA 3.918 3.918 4.148 -0.230 RESID 90 (A): C 177.601 177.601 178.825 -1.224 RESID 90 (A): CA 54.499 54.499 54.538 -0.039 RESID 90 (A): CB 18.320 18.320 18.510 -0.190 RESID 90 (A): H 8.294 8.294 7.934 0.360 RESID 91 (A): N 119.888 119.888 121.558 -1.670 RESID 91 (A): HA 4.167 4.167 4.129 0.038 RESID 91 (A): C 179.459 179.459 180.092 -0.633 RESID 91 (A): CA 54.453 54.453 54.849 -0.396 RESID 91 (A): CB 18.452 18.452 18.453 -0.001 RESID 91 (A): H 7.809 7.809 7.589 0.220 RESID 92 (T): N 112.361 112.361 112.314 0.047 RESID 92 (T): HA 4.079 4.079 4.134 -0.055 RESID 92 (T): C 175.581 175.581 176.653 -1.072 RESID 92 (T): CA 64.462 64.462 64.862 -0.401 RESID 92 (T): CB 69.311 69.311 68.734 0.577 RESID 92 (T): H 7.746 7.746 7.694 0.052 RESID 93 (A): N 124.435 124.435 124.707 -0.272 RESID 93 (A): HA 4.160 4.160 4.181 -0.021 RESID 93 (A): C 178.916 178.916 179.185 -0.269 RESID 93 (A): CA 54.192 54.192 54.756 -0.564 RESID 93 (A): CB 19.195 19.195 18.163 1.032 RESID 93 (A): H 8.014 8.014 7.727 0.287 RESID 94 (T): N 111.825 111.825 113.998 -2.173 RESID 94 (T): HA 4.081 4.081 4.027 0.054 RESID 94 (T): C 175.073 175.073 175.511 -0.438 RESID 94 (T): CA 63.792 63.792 64.436 -0.644 RESID 94 (T): CB 69.500 69.500 68.608 0.892 RESID 94 (T): H 7.831 7.831 7.635 0.196 RESID 95 (L): N 122.996 122.996 120.122 2.874 RESID 95 (L): HA 4.220 4.220 4.223 -0.003 RESID 95 (L): C 177.650 177.650 177.322 0.328 RESID 95 (L): CA 56.214 56.214 56.379 -0.165 RESID 95 (L): CB 42.163 42.163 41.789 0.374 RESID 95 (L): H 7.725 7.725 7.615 0.110 RESID 96 (R): N 119.935 119.935 117.985 1.950 RESID 96 (R): CA 56.498 56.498 56.931 -0.433 RESID 96 (R): CB 30.354 30.354 27.768 2.586 RESID 96 (R): H 7.986 7.986 7.759 0.227 RESID 97 (R): HA 4.214 4.214 4.462 -0.248 RESID 97 (R): C 176.534 176.534 177.131 -0.597 RESID 97 (R): CA 57.993 57.993 56.667 1.326 RESID 97 (R): CB 30.462 30.462 30.672 -0.211 RESID 98 (H): N 120.885 120.885 119.388 1.497 RESID 98 (H): HA 4.531 4.531 4.585 -0.054 RESID 98 (H): C 175.616 175.616 175.686 -0.070 RESID 98 (H): CA 56.712 56.712 58.365 -1.653 RESID 98 (H): CB 30.436 30.436 31.025 -0.589 RESID 98 (H): H 7.985 7.985 8.031 -0.046 RESID 99 (E): N 121.579 121.579 117.461 4.118 RESID 99 (E): HA 4.170 4.170 4.504 -0.334 RESID 99 (E): C 176.359 176.359 178.030 -1.671 RESID 99 (E): CA 57.113 57.113 56.352 0.761 RESID 99 (E): CB 30.204 30.204 31.082 -0.878 RESID 99 (E): H 8.333 8.333 8.708 -0.375 RESID 100 (N): N 118.944 118.944 120.172 -1.228 RESID 100 (N): HA 4.622 4.622 4.570 0.052 RESID 100 (N): C 175.239 175.239 176.118 -0.879 RESID 100 (N): CA 53.455 53.455 55.402 -1.947 RESID 100 (N): CB 38.866 38.866 38.336 0.530 RESID 100 (N): H 8.394 8.394 8.783 -0.389 RESID 101 (A): N 123.286 123.286 122.073 1.213 RESID 101 (A): HA 4.161 4.161 4.276 -0.115 RESID 101 (A): C 177.232 177.232 178.839 -1.607 RESID 101 (A): CA 53.210 53.210 53.389 -0.179 RESID 101 (A): CB 19.177 19.177 18.649 0.528 RESID 101 (A): H 8.063 8.063 8.138 -0.075 RESID 102 (H): N 116.894 116.894 119.290 -2.396 RESID 102 (H): HA 4.556 4.556 4.369 0.187 RESID 102 (H): C 178.255 178.255 176.963 1.292 RESID 102 (H): CA 58.376 58.376 58.769 -0.393 RESID 102 (H): CB 30.152 30.152 29.900 0.252 RESID 102 (H): H 8.200 8.200 7.650 0.550 RESID 103 (L): N 124.186 124.186 119.387 4.799 RESID 103 (L): HA 4.090 4.090 4.117 -0.027 RESID 103 (L): CA 58.459 58.459 57.152 1.307 RESID 103 (L): CB 41.211 41.211 40.621 0.590 RESID 103 (L): H 8.661 8.661 8.092 0.569 RESID 104 (P): HA 4.309 4.309 4.409 -0.100 RESID 104 (P): C 177.863 177.863 177.135 0.728 RESID 104 (P): CA 64.059 64.059 63.718 0.341 RESID 104 (P): CB 31.861 31.861 32.007 -0.146 RESID 105 (G): N 108.757 108.757 104.419 4.338 RESID 105 (G): C 175.315 175.315 175.012 0.303 RESID 105 (G): CA 46.047 46.047 43.998 2.049 RESID 105 (G): H 8.699 8.699 7.698 1.001 RESID 106 (G): N 108.954 108.954 109.211 -0.257 RESID 106 (G): CA 46.566 46.566 45.917 0.649 RESID 106 (G): H 8.267 8.267 8.086 0.181 RESID 108 (L): HA 4.004 4.004 4.031 -0.027 RESID 108 (L): C 178.535 178.535 178.701 -0.166 RESID 108 (L): CA 57.940 57.940 57.987 -0.047 RESID 108 (L): CB 42.040 42.040 41.419 0.621 RESID 109 (H): N 117.872 117.872 117.148 0.724 RESID 109 (H): HA 4.074 4.074 4.295 -0.221 RESID 109 (H): C 178.079 178.079 176.677 1.402 RESID 109 (H): CA 60.604 60.604 60.560 0.044 RESID 109 (H): CB 30.100 30.100 28.970 1.131 RESID 109 (H): H 8.122 8.122 8.318 -0.196 RESID 110 (A): N 122.573 122.573 121.543 1.030 RESID 110 (A): HA 4.144 4.144 4.316 -0.172 RESID 110 (A): C 179.952 179.952 179.361 0.591 RESID 110 (A): CA 54.979 54.979 54.727 0.252 RESID 110 (A): CB 17.982 17.982 18.665 -0.683 RESID 110 (A): H 7.850 7.850 8.453 -0.603 RESID 111 (R): N 119.357 119.357 118.579 0.778 RESID 111 (R): HA 3.888 3.888 3.816 0.072 RESID 111 (R): C 177.596 177.596 178.942 -1.346 RESID 111 (R): CA 58.417 58.417 58.310 0.107 RESID 111 (R): CB 30.090 30.090 29.882 0.208 RESID 111 (R): H 7.904 7.904 7.445 0.459 RESID 112 (L): N 119.046 119.046 119.694 -0.648 RESID 112 (L): HA 4.013 4.013 3.946 0.067 RESID 112 (L): C 178.001 178.001 178.789 -0.788 RESID 112 (L): CA 58.597 58.597 58.692 -0.095 RESID 112 (L): CB 41.529 41.529 41.992 -0.463 RESID 112 (L): H 8.174 8.174 8.190 -0.016 RESID 113 (A): N 119.436 119.436 119.471 -0.035 RESID 113 (A): CA 55.060 55.060 55.189 -0.129 RESID 113 (A): CB 17.887 17.887 18.481 -0.594 RESID 113 (A): H 7.676 7.676 8.124 -0.448 RESID 121 (R): HA 4.077 4.077 4.121 -0.044 RESID 121 (R): C 179.291 179.291 178.686 0.605 RESID 121 (R): CA 59.527 59.527 58.843 0.684 RESID 121 (R): CB 30.210 30.210 30.090 0.120 RESID 122 (L): N 121.026 121.026 120.232 0.794 RESID 122 (L): HA 3.966 3.966 4.079 -0.113 RESID 122 (L): C 179.517 179.517 179.049 0.468 RESID 122 (L): CA 58.000 58.000 57.743 0.257 RESID 122 (L): CB 42.883 42.883 41.754 1.129 RESID 122 (L): H 8.661 8.661 7.637 1.024 RESID 123 (L): N 119.671 119.671 119.512 0.159 RESID 123 (L): HA 3.901 3.901 4.083 -0.182 RESID 123 (L): C 179.233 179.233 178.725 0.508 RESID 123 (L): CA 58.229 58.229 57.130 1.099 RESID 123 (L): CB 42.000 42.000 40.650 1.350 RESID 123 (L): H 8.579 8.579 7.890 0.689 RESID 124 (A): N 121.750 121.750 122.496 -0.746 RESID 124 (A): HA 4.178 4.178 3.975 0.203 RESID 124 (A): C 181.255 181.255 179.846 1.409 RESID 124 (A): CA 55.338 55.338 55.043 0.295 RESID 124 (A): CB 17.837 17.837 18.140 -0.303 RESID 124 (A): H 7.780 7.780 7.500 0.280 RESID 125 (M): N 118.687 118.687 117.137 1.550 RESID 125 (M): HA 4.127 4.127 4.084 0.043 RESID 125 (M): C 178.615 178.615 178.759 -0.144 RESID 125 (M): CA 59.278 59.278 59.063 0.215 RESID 125 (M): CB 34.085 34.085 32.739 1.346 RESID 125 (M): H 8.104 8.104 7.773 0.331 RESID 126 (K): N 121.762 121.762 118.268 3.494 RESID 126 (K): HA 3.700 3.700 3.939 -0.239 RESID 126 (K): C 177.479 177.479 178.877 -1.398 RESID 126 (K): CA 60.775 60.775 59.670 1.105 RESID 126 (K): CB 32.952 32.952 32.095 0.857 RESID 126 (K): H 8.824 8.824 7.602 1.222 RESID 127 (N): N 117.520 117.520 118.224 -0.704 RESID 127 (N): CA 56.627 56.627 56.356 0.271 RESID 127 (N): CB 38.716 38.716 38.678 0.038 RESID 127 (N): H 8.578 8.578 8.088 0.490 RESID 130 (E): C 179.911 179.911 178.737 1.174 RESID 130 (E): CA 60.226 60.226 59.610 0.616 RESID 131 (Q): N 120.204 120.204 118.535 1.669 RESID 131 (Q): HA 4.075 4.075 4.068 0.007 RESID 131 (Q): C 178.766 178.766 178.644 0.122 RESID 131 (Q): CA 59.058 59.058 58.817 0.241 RESID 131 (Q): CB 28.111 28.111 28.641 -0.530 RESID 131 (Q): H 7.990 7.990 7.715 0.275 RESID 132 (R): N 118.672 118.672 119.582 -0.910 RESID 132 (R): CA 58.869 58.869 59.235 -0.366 RESID 132 (R): CB 30.943 30.943 30.310 0.633 RESID 132 (R): H 7.697 7.697 7.614 0.083 RESID 134 (A): HA 3.900 3.900 3.807 0.093 RESID 134 (A): C 178.828 178.828 178.981 -0.153 RESID 134 (A): CA 54.432 54.432 54.465 -0.033 RESID 134 (A): CB 18.043 18.043 18.367 -0.325 RESID 135 (E): N 115.151 115.151 117.254 -2.103 RESID 135 (E): HA 4.027 4.027 4.219 -0.192 RESID 135 (E): C 177.360 177.360 178.514 -1.154 RESID 135 (E): CA 58.338 58.338 57.684 0.654 RESID 135 (E): CB 30.388 30.388 30.417 -0.029 RESID 135 (E): H 7.148 7.148 7.829 -0.681 RESID 136 (R): N 116.876 116.876 117.817 -0.941 RESID 136 (R): HA 4.219 4.219 4.360 -0.141 RESID 136 (R): C 175.302 175.302 176.455 -1.153 RESID 136 (R): CA 56.057 56.057 56.425 -0.368 RESID 136 (R): CB 31.929 31.929 31.557 0.372 RESID 136 (R): H 7.712 7.712 7.714 -0.002 RESID 137 (H): N 120.683 120.683 116.831 3.852 RESID 137 (H): HA 3.452 3.452 4.004 -0.552 RESID 137 (H): C 174.329 174.329 174.283 0.046 RESID 137 (H): CA 55.542 55.542 57.240 -1.698 RESID 137 (H): CB 26.790 26.790 27.407 -0.617 RESID 137 (H): H 8.557 8.557 7.698 0.859 RESID 138 (D): N 121.628 121.628 120.325 1.303 RESID 138 (D): HA 4.950 4.950 4.923 0.027 RESID 138 (D): CA 52.035 52.035 53.606 -1.571 RESID 138 (D): CB 43.368 43.368 41.679 1.689 RESID 138 (D): H 7.174 7.174 8.075 -0.901 RESID 139 (P): HA 4.510 4.510 4.297 0.213 RESID 139 (P): C 179.265 179.265 178.051 1.214 RESID 139 (P): CA 64.951 64.951 64.962 -0.011 RESID 139 (P): CB 32.417 32.417 31.997 0.420 RESID 140 (Q): N 118.823 118.823 116.422 2.401 RESID 140 (Q): HA 4.088 4.088 4.161 -0.073 RESID 140 (Q): C 179.061 179.061 178.278 0.783 RESID 140 (Q): CA 58.815 58.815 58.934 -0.119 RESID 140 (Q): CB 27.887 27.887 28.384 -0.497 RESID 140 (Q): H 8.669 8.669 8.755 -0.086 RESID 141 (L): N 120.109 120.109 118.292 1.817 RESID 141 (L): HA 4.151 4.151 4.520 -0.369 RESID 141 (L): C 178.743 178.743 178.548 0.195 RESID 141 (L): CA 57.359 57.359 56.806 0.553 RESID 141 (L): CB 42.759 42.759 41.580 1.179 RESID 141 (L): H 7.661 7.661 7.543 0.118 RESID 142 (A): N 120.460 120.460 122.432 -1.972 RESID 142 (A): HA 3.613 3.613 3.801 -0.188 RESID 142 (A): C 180.268 180.268 179.284 0.984 RESID 142 (A): CA 55.433 55.433 54.704 0.729 RESID 142 (A): CB 17.591 17.591 18.331 -0.740 RESID 142 (A): H 7.437 7.437 7.860 -0.423 RESID 143 (R): N 117.259 117.259 118.020 -0.761 RESID 143 (R): CA 59.331 59.331 59.702 -0.371 RESID 143 (R): H 7.534 7.534 7.928 -0.394 RESID 144 (E): C 179.443 179.443 179.089 0.354 RESID 144 (E): CA 59.745 59.745 59.142 0.604 RESID 144 (E): H 7.810 7.810 7.551 0.259 RESID 145 (I): N 121.035 121.035 119.648 1.387 RESID 145 (I): HA 3.410 3.410 3.627 -0.217 RESID 145 (I): C 177.819 177.819 177.954 -0.135 RESID 145 (I): CA 66.770 66.770 65.658 1.112 RESID 145 (I): CB 38.000 38.000 37.925 0.075 RESID 145 (I): H 8.316 8.316 8.246 0.070 RESID 146 (T): N 116.220 116.220 115.951 0.269 RESID 146 (T): HA 3.983 3.983 3.878 0.105 RESID 146 (T): C 176.625 176.625 176.129 0.496 RESID 146 (T): CA 66.794 66.794 67.647 -0.853 RESID 146 (T): CB 68.784 68.784 68.619 0.165 RESID 146 (T): H 7.952 7.952 7.515 0.437 RESID 147 (A): N 123.814 123.814 123.696 0.118 RESID 147 (A): CA 55.152 55.152 54.822 0.330 RESID 147 (A): CB 18.042 18.042 18.309 -0.267 RESID 147 (A): H 7.770 7.770 7.670 0.100 RESID 149 (D): HA 4.467 4.467 4.337 0.130 RESID 149 (D): C 179.324 179.324 178.461 0.863 RESID 149 (D): CA 56.626 56.626 58.426 -1.800 RESID 149 (D): CB 40.891 40.891 40.818 0.073 RESID 150 (E): N 120.914 120.914 119.369 1.545 RESID 150 (E): HA 4.071 4.071 4.111 -0.040 RESID 150 (E): C 179.556 179.556 178.768 0.788 RESID 150 (E): CA 59.908 59.908 58.745 1.163 RESID 150 (E): CB 29.215 29.215 29.664 -0.449 RESID 150 (E): H 7.982 7.982 7.607 0.375 RESID 151 (R): N 119.607 119.607 119.082 0.525 RESID 151 (R): HA 3.935 3.935 4.127 -0.192 RESID 151 (R): C 179.660 179.660 178.722 0.938 RESID 151 (R): CA 59.742 59.742 58.238 1.504 RESID 151 (R): CB 30.972 30.972 29.965 1.007 RESID 151 (R): H 7.841 7.841 7.564 0.277 RESID 152 (L): N 123.664 123.664 120.004 3.660 RESID 152 (L): HA 3.856 3.856 4.132 -0.276 RESID 152 (L): C 178.669 178.669 178.090 0.579 RESID 152 (L): CA 58.514 58.514 58.479 0.035 RESID 152 (L): CB 42.154 42.154 41.890 0.264 RESID 152 (L): H 8.990 8.990 7.920 1.070 RESID 153 (T): N 118.182 118.182 111.992 6.190 RESID 153 (T): HA 3.820 3.820 4.041 -0.221 RESID 153 (T): C 177.109 177.109 176.772 0.337 RESID 153 (T): CA 67.143 67.143 65.682 1.461 RESID 153 (T): CB 68.466 68.466 68.663 -0.197 RESID 153 (T): H 8.466 8.466 7.571 0.895 RESID 154 (R): N 121.725 121.725 122.295 -0.570 RESID 154 (R): HA 4.039 4.039 4.126 -0.087 RESID 154 (R): C 178.900 178.900 178.682 0.218 RESID 154 (R): CA 59.984 59.984 59.610 0.374 RESID 154 (R): H 7.819 7.819 8.206 -0.387 RESID 155 (C): N 121.649 121.649 117.390 4.259 RESID 155 (C): HA 4.081 4.081 4.126 -0.045 RESID 155 (C): C 176.250 176.250 176.186 0.064 RESID 155 (C): CA 62.185 62.185 63.660 -1.475 RESID 155 (C): CB 26.681 26.681 27.488 -0.807 RESID 155 (C): H 8.348 8.348 8.172 0.176 RESID 156 (R): N 119.140 119.140 119.843 -0.703 RESID 156 (R): HA 3.909 3.909 3.767 0.142 RESID 156 (R): C 179.713 179.713 178.022 1.691 RESID 156 (R): CA 60.642 60.642 59.869 0.773 RESID 156 (R): CB 29.554 29.554 30.006 -0.452 RESID 156 (R): H 8.750 8.750 7.731 1.019 RESID 157 (T): N 118.686 118.686 115.150 3.536 RESID 157 (T): HA 4.212 4.212 4.012 0.200 RESID 157 (T): C 175.633 175.633 175.920 -0.287 RESID 157 (T): CA 66.644 66.644 66.888 -0.244 RESID 157 (T): CB 68.616 68.616 68.458 0.158 RESID 157 (T): H 8.262 8.262 7.544 0.718 RESID 158 (A): N 125.837 125.837 123.867 1.970 RESID 158 (A): C 181.302 181.302 179.526 1.776 RESID 158 (A): CA 55.429 55.429 54.740 0.689 RESID 158 (A): CB 16.778 16.778 18.159 -1.381 RESID 158 (A): H 7.578 7.578 7.405 0.173 RESID 159 (I): N 122.301 122.301 119.711 2.590 RESID 159 (I): HA 3.384 3.384 3.690 -0.306 RESID 159 (I): C 176.987 176.987 177.868 -0.881 RESID 159 (I): CA 66.971 66.971 64.663 2.308 RESID 159 (I): H 8.488 8.488 7.877 0.611 RESID 160 (A): N 122.204 122.204 122.360 -0.156 RESID 160 (A): CA 55.284 55.284 54.904 0.380 RESID 160 (A): CB 17.952 17.952 18.459 -0.507 RESID 160 (A): H 7.918 7.918 7.798 0.120 RESID 164 (R): HA 4.101 4.101 4.114 -0.013 RESID 164 (R): C 178.642 178.642 178.598 0.044 RESID 164 (R): CA 58.824 58.824 59.026 -0.202 RESID 164 (R): CB 30.200 30.200 30.215 -0.015 RESID 164 (R): H 7.960 7.960 7.624 0.336 RESID 165 (A): N 122.080 122.080 122.105 -0.025 RESID 165 (A): HA 4.117 4.117 4.176 -0.059 RESID 165 (A): C 180.031 180.031 179.253 0.778 RESID 165 (A): CA 54.751 54.751 54.672 0.079 RESID 165 (A): CB 18.680 18.680 18.369 0.311 RESID 165 (A): H 7.642 7.642 7.526 0.116 RESID 166 (L): N 118.952 118.952 117.947 1.005 RESID 166 (L): CA 57.102 57.102 57.364 -0.262 RESID 166 (L): CB 42.559 42.559 41.494 1.065 RESID 166 (L): H 7.997 7.997 7.537 0.460 RESID 167 (E): HA 4.037 4.037 4.179 -0.142 RESID 167 (E): C 177.524 177.524 179.874 -2.350 RESID 167 (E): CA 58.378 58.378 58.675 -0.297 RESID 167 (E): CB 29.797 29.797 29.393 0.404 RESID 168 (R): N 117.043 117.043 118.586 -1.543 RESID 168 (R): HA 4.228 4.228 4.298 -0.070 RESID 168 (R): C 176.836 176.836 177.291 -0.455 RESID 168 (R): CA 57.002 57.002 57.471 -0.469 RESID 168 (R): CB 30.553 30.553 30.380 0.173 RESID 168 (R): H 7.561 7.561 7.590 -0.029 RESID 169 (I): N 118.035 118.035 114.067 3.968 RESID 169 (I): HA 4.218 4.218 4.569 -0.351 RESID 169 (I): C 176.330 176.330 176.920 -0.590 RESID 169 (I): CA 61.797 61.797 60.537 1.260 RESID 169 (I): CB 38.625 38.625 37.255 1.370 RESID 169 (I): H 7.581 7.581 7.464 0.117 RESID 170 (T): N 116.777 116.777 116.539 0.238 RESID 170 (T): HA 4.284 4.284 4.077 0.207 RESID 170 (T): C 173.561 173.561 175.047 -1.486 RESID 170 (T): CA 62.181 62.181 65.287 -3.106 RESID 170 (T): CB 69.953 69.953 69.095 0.858 RESID 170 (T): H 7.915 7.915 8.122 -0.207 N HA C CA CB H RESID 5 (L): 3.504 ----- ----- -0.422 -0.380 0.083 RESID 6 (L): ----- ----- -0.283 -0.228 0.412 ----- RESID 7 (L): -0.332 -0.039 -0.676 0.422 0.066 -0.000 RESID 8 (Q): -1.013 -0.093 0.352 -0.454 -0.313 -0.163 RESID 9 (S): -2.617 -0.028 -3.057 -1.138 0.015 0.451 RESID 10 (L): -0.667 ----- -1.338 0.256 -0.348 0.043 RESID 11 (K): 1.247 -0.180 0.617 1.545 0.376 0.499 RESID 12 (T): 0.082 -0.157 0.587 0.428 0.618 0.145 RESID 13 (R): 0.716 0.030 0.669 0.329 1.341 0.206 RESID 14 (V): 0.794 -0.220 0.043 0.763 -0.461 1.111 RESID 15 (A): 1.149 0.081 0.612 0.707 -0.393 0.142 RESID 16 (A): -0.350 -0.433 -2.122 0.202 -0.563 -0.097 RESID 17 (L): 1.460 0.096 0.188 -0.120 0.456 0.255 RESID 18 (H): -0.579 -0.017 1.327 -0.005 -1.254 0.090 RESID 19 (T): 2.452 -0.010 -0.385 1.524 0.199 -0.127 RESID 20 (L): 1.228 -0.243 1.003 1.661 0.496 0.288 RESID 21 (I): 2.546 -0.358 0.756 2.182 -0.587 1.078 RESID 22 (G): -1.838 ----- ----- 1.383 ----- -0.305 RESID 23 (P): ----- 0.161 -0.200 0.363 0.749 ----- RESID 24 (L): 0.515 -0.398 0.010 -0.929 1.118 0.249 RESID 25 (A): -0.643 -0.476 0.144 -0.125 0.415 0.116 RESID 26 (S): -1.172 -0.437 -0.389 -0.825 -0.527 -0.247 RESID 27 (Q): 1.216 ----- ----- 2.156 -1.157 0.039 RESID 30 (F): ----- -0.345 0.607 -2.175 1.583 ----- RESID 31 (S): -0.163 ----- ----- 2.418 -2.168 1.922 RESID 32 (P): ----- -0.057 -0.118 0.297 -0.042 ----- RESID 33 (R): -2.647 -0.170 1.038 -0.002 0.015 -0.313 RESID 34 (F): -0.099 -0.063 0.539 0.414 0.004 -0.285 RESID 35 (D): 0.363 -0.412 -0.938 -0.625 -2.204 -0.982 RESID 36 (R): 0.600 -0.926 0.080 1.174 -0.305 -0.849 RESID 37 (Q): -2.736 -0.022 -0.300 -0.520 -0.839 0.046 RESID 38 (L): -1.477 -0.389 -1.368 0.246 0.085 -0.567 RESID 39 (F): -2.579 -0.159 0.002 -0.140 -0.530 0.358 RESID 40 (A): 1.745 -0.426 4.306 1.767 -0.288 2.644 RESID 41 (C): -0.686 -0.694 0.131 1.084 -1.958 0.861 RESID 42 (R): -1.699 0.003 1.145 -0.352 -0.650 -0.276 RESID 43 (G): -0.781 ----- 0.416 0.428 ----- -0.193 RESID 44 (A): -2.841 -0.182 1.159 0.028 1.020 0.168 RESID 45 (R): -6.562 0.172 1.938 -1.872 -1.267 -0.132 RESID 46 (L): -0.970 -0.365 1.339 2.139 -0.800 0.561 RESID 47 (G): -3.170 ----- 0.248 -0.118 ----- 0.663 RESID 48 (D): 0.248 -0.210 0.088 0.593 -0.620 -0.037 RESID 49 (Y): 0.994 -0.484 -0.319 0.050 -0.889 -0.099 RESID 50 (L): 0.161 -0.124 -1.396 0.822 0.235 -0.264 RESID 51 (T): 1.117 -0.107 -0.836 -0.178 -0.154 0.278 RESID 52 (E): 1.426 -0.001 0.199 1.424 -0.637 -0.373 RESID 53 (A): 0.398 0.145 0.139 0.336 -1.170 0.283 RESID 54 (E): -2.634 -0.140 1.220 0.738 -0.748 0.203 RESID 55 (E): 2.918 -0.221 -0.250 0.603 -0.551 0.741 RESID 56 (S): 1.768 -0.354 0.167 -0.137 0.403 0.785 RESID 57 (L): 1.030 -0.066 -0.091 0.547 -1.227 0.457 RESID 58 (T): 6.387 0.177 1.084 0.902 -0.229 0.421 RESID 59 (H): 0.305 ----- ----- -1.014 -0.037 0.523 RESID 61 (E): ----- -0.190 0.052 1.122 -0.015 ----- RESID 62 (A): -1.049 0.199 0.014 0.722 -0.699 0.299 RESID 63 (A): 0.589 0.134 0.551 0.842 -0.515 0.409 RESID 64 (V): 0.847 -0.214 2.269 0.835 0.307 0.990 RESID 65 (N): 2.025 0.031 0.185 0.593 -0.098 0.464 RESID 66 (Q): -1.430 -0.114 -0.034 -1.095 -0.480 0.528 RESID 67 (G): 1.057 ----- 0.668 1.518 ----- 0.011 RESID 68 (D): -2.576 -0.127 0.046 -1.877 -1.470 -0.118 RESID 69 (A): -1.104 -0.240 1.698 1.290 0.052 -0.594 RESID 70 (T): 0.062 -0.121 -0.298 -0.218 -0.083 -0.058 RESID 71 (R): 2.217 -0.372 -0.728 -0.261 0.503 -0.274 RESID 72 (V): -2.251 -0.497 -1.002 0.999 0.098 0.703 RESID 73 (A): -3.687 -0.055 1.208 0.096 -0.394 -0.299 RESID 74 (W): -2.384 -0.053 1.691 1.423 0.043 -0.344 RESID 75 (L): -1.131 0.371 0.670 0.262 1.696 1.106 RESID 76 (A): 0.529 -0.072 0.166 0.794 0.131 0.992 RESID 77 (E): 0.367 -0.113 -0.233 0.087 -0.154 -0.527 RESID 78 (R): 1.932 -0.231 -0.243 -0.072 -0.411 0.024 RESID 79 (L): -0.438 0.176 0.057 -0.134 -0.500 0.691 RESID 80 (A): -0.608 -0.183 0.388 1.111 -0.320 0.480 RESID 81 (A): -1.136 -0.208 1.276 0.624 -0.334 -0.066 RESID 82 (Q): 2.610 -0.476 0.190 1.212 -0.599 0.652 RESID 83 (I): -2.383 -0.090 -0.216 0.235 0.456 1.241 RESID 84 (E): -0.249 -0.062 -0.161 0.264 0.096 0.195 RESID 85 (A): -1.194 -0.043 1.561 0.512 0.112 0.396 RESID 86 (L): 0.835 -0.025 -1.035 0.964 0.688 0.299 RESID 87 (Q): 2.018 -0.326 0.829 1.012 -0.159 1.129 RESID 88 (R): -0.519 -0.108 0.960 0.544 -0.292 0.259 RESID 89 (E): 0.605 -0.028 0.439 -0.682 -0.201 0.067 RESID 90 (A): -0.876 -0.230 -1.224 -0.039 -0.190 0.360 RESID 91 (A): -1.670 0.038 -0.633 -0.396 -0.001 0.220 RESID 92 (T): 0.047 -0.055 -1.072 -0.401 0.577 0.052 RESID 93 (A): -0.272 -0.021 -0.269 -0.564 1.032 0.287 RESID 94 (T): -2.173 0.054 -0.438 -0.644 0.892 0.196 RESID 95 (L): 2.874 -0.003 0.328 -0.165 0.374 0.110 RESID 96 (R): 1.950 ----- ----- -0.433 2.586 0.227 RESID 97 (R): ----- -0.248 -0.597 1.326 -0.211 ----- RESID 98 (H): 1.497 -0.054 -0.070 -1.653 -0.589 -0.046 RESID 99 (E): 4.118 -0.334 -1.671 0.761 -0.878 -0.375 RESID 100 (N): -1.228 0.052 -0.879 -1.947 0.530 -0.389 RESID 101 (A): 1.213 -0.115 -1.607 -0.179 0.528 -0.075 RESID 102 (H): -2.396 0.187 1.292 -0.393 0.252 0.550 RESID 103 (L): 4.799 -0.027 ----- 1.307 0.590 0.569 RESID 104 (P): ----- -0.100 0.728 0.341 -0.146 ----- RESID 105 (G): 4.338 ----- 0.303 2.049 ----- 1.001 RESID 106 (G): -0.257 ----- ----- 0.649 ----- 0.181 RESID 108 (L): ----- -0.027 -0.166 -0.047 0.621 ----- RESID 109 (H): 0.724 -0.221 1.402 0.044 1.131 -0.196 RESID 110 (A): 1.030 -0.172 0.591 0.252 -0.683 -0.603 RESID 111 (R): 0.778 0.072 -1.346 0.107 0.208 0.459 RESID 112 (L): -0.648 0.067 -0.788 -0.095 -0.463 -0.016 RESID 113 (A): -0.035 ----- ----- -0.129 -0.594 -0.448 RESID 121 (R): ----- -0.044 0.605 0.684 0.120 ----- RESID 122 (L): 0.794 -0.113 0.468 0.257 1.129 1.024 RESID 123 (L): 0.159 -0.182 0.508 1.099 1.350 0.689 RESID 124 (A): -0.746 0.203 1.409 0.295 -0.303 0.280 RESID 125 (M): 1.550 0.043 -0.144 0.215 1.346 0.331 RESID 126 (K): 3.494 -0.239 -1.398 1.105 0.857 1.222 RESID 127 (N): -0.704 ----- ----- 0.271 0.038 0.490 RESID 130 (E): ----- ----- 1.174 0.616 ----- ----- RESID 131 (Q): 1.669 0.007 0.122 0.241 -0.530 0.275 RESID 132 (R): -0.910 ----- ----- -0.366 0.633 0.083 RESID 134 (A): ----- 0.093 -0.153 -0.033 -0.325 ----- RESID 135 (E): -2.103 -0.192 -1.154 0.654 -0.029 -0.681 RESID 136 (R): -0.941 -0.141 -1.153 -0.368 0.372 -0.002 RESID 137 (H): 3.852 -0.552 0.046 -1.698 -0.617 0.859 RESID 138 (D): 1.303 0.027 ----- -1.571 1.689 -0.901 RESID 139 (P): ----- 0.213 1.214 -0.011 0.420 ----- RESID 140 (Q): 2.401 -0.073 0.783 -0.119 -0.497 -0.086 RESID 141 (L): 1.817 -0.369 0.195 0.553 1.179 0.118 RESID 142 (A): -1.972 -0.188 0.984 0.729 -0.740 -0.423 RESID 143 (R): -0.761 ----- ----- -0.371 ----- -0.394 RESID 144 (E): ----- ----- 0.354 0.604 ----- 0.259 RESID 145 (I): 1.387 -0.217 -0.135 1.112 0.075 0.070 RESID 146 (T): 0.269 0.105 0.496 -0.853 0.165 0.437 RESID 147 (A): 0.118 ----- ----- 0.330 -0.267 0.100 RESID 149 (D): ----- 0.130 0.863 -1.800 0.073 ----- RESID 150 (E): 1.545 -0.040 0.788 1.163 -0.449 0.375 RESID 151 (R): 0.525 -0.192 0.938 1.504 1.007 0.277 RESID 152 (L): 3.660 -0.276 0.579 0.035 0.264 1.070 RESID 153 (T): 6.190 -0.221 0.337 1.461 -0.197 0.895 RESID 154 (R): -0.570 -0.087 0.218 0.374 ----- -0.387 RESID 155 (C): 4.259 -0.045 0.064 -1.475 -0.807 0.176 RESID 156 (R): -0.703 0.142 1.691 0.773 -0.452 1.019 RESID 157 (T): 3.536 0.200 -0.287 -0.244 0.158 0.718 RESID 158 (A): 1.970 ----- 1.776 0.689 -1.381 0.173 RESID 159 (I): 2.590 -0.306 -0.881 2.308 ----- 0.611 RESID 160 (A): -0.156 ----- ----- 0.380 -0.507 0.120 RESID 164 (R): ----- -0.013 0.044 -0.202 -0.015 0.336 RESID 165 (A): -0.025 -0.059 0.778 0.079 0.311 0.116 RESID 166 (L): 1.005 ----- ----- -0.262 1.065 0.460 RESID 167 (E): ----- -0.142 -2.350 -0.297 0.404 ----- RESID 168 (R): -1.543 -0.070 -0.455 -0.469 0.173 -0.029 RESID 169 (I): 3.968 -0.351 -0.590 1.260 1.370 0.117 RESID 170 (T): 0.238 0.207 -1.486 -3.106 0.858 -0.207 DATA CS_STAT_INFO N RMS: 2.032 ppm Count: 132 Average Difference: -0.323 +/- 2.014 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 136 Average Difference: 0.106 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 133 Average Difference: -0.139 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 149 Average Difference: -0.243 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.757 ppm Count: 138 Average Difference: 0.018 +/- 0.760 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 134 Average Difference: -0.229 +/- 0.527 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.494 -0.142 RESID 4 (P): C 177.939 177.939 176.189 1.750 RESID 4 (P): CA 64.407 64.407 62.867 1.540 RESID 4 (P): CB 31.729 31.729 32.069 -0.340 RESID 5 (L): N 121.414 121.414 125.017 -3.603 RESID 5 (L): CA 56.929 56.929 55.876 1.053 RESID 5 (L): CB 41.653 41.653 42.829 -1.176 RESID 5 (L): H 7.873 7.873 8.484 -0.611 RESID 6 (L): C 178.392 178.392 179.034 -0.642 RESID 6 (L): CA 57.486 57.486 57.283 0.203 RESID 6 (L): CB 42.246 42.246 41.965 0.281 RESID 7 (L): N 118.853 118.853 120.033 -1.180 RESID 7 (L): HA 3.943 3.943 4.077 -0.134 RESID 7 (L): C 178.010 178.010 178.896 -0.886 RESID 7 (L): CA 58.239 58.239 57.677 0.562 RESID 7 (L): CB 41.849 41.849 41.525 0.324 RESID 7 (L): H 7.899 7.899 8.062 -0.163 RESID 8 (Q): N 117.538 117.538 118.220 -0.682 RESID 8 (Q): HA 3.942 3.942 4.079 -0.137 RESID 8 (Q): C 178.603 178.603 178.256 0.347 RESID 8 (Q): CA 59.298 59.298 59.564 -0.266 RESID 8 (Q): CB 28.369 28.369 28.707 -0.338 RESID 8 (Q): H 8.011 8.011 8.883 -0.872 RESID 9 (S): N 114.297 114.297 116.974 -2.677 RESID 9 (S): HA 4.232 4.232 4.282 -0.050 RESID 9 (S): C 173.615 173.615 176.626 -3.011 RESID 9 (S): CA 61.259 61.259 62.033 -0.774 RESID 9 (S): CB 62.889 62.889 62.798 0.091 RESID 9 (S): H 8.100 8.100 7.634 0.466 RESID 10 (L): N 121.752 121.752 122.384 -0.632 RESID 10 (L): C 177.475 177.475 178.785 -1.310 RESID 10 (L): CA 58.483 58.483 58.242 0.241 RESID 10 (L): CB 41.438 41.438 41.783 -0.345 RESID 10 (L): H 7.996 7.996 8.112 -0.116 RESID 11 (K): N 119.475 119.475 118.207 1.268 RESID 11 (K): HA 3.913 3.913 4.055 -0.142 RESID 11 (K): C 179.915 179.915 179.263 0.652 RESID 11 (K): CA 60.776 60.776 59.252 1.524 RESID 11 (K): CB 32.481 32.481 32.157 0.324 RESID 11 (K): H 8.621 8.621 7.946 0.675 RESID 12 (T): N 115.770 115.770 115.850 -0.080 RESID 12 (T): HA 3.981 3.981 4.026 -0.045 RESID 12 (T): C 177.131 177.131 176.462 0.669 RESID 12 (T): CA 66.418 66.418 66.922 -0.504 RESID 12 (T): CB 68.863 68.863 68.639 0.224 RESID 12 (T): H 8.068 8.068 7.814 0.254 RESID 13 (R): N 122.076 122.076 121.456 0.620 RESID 13 (R): HA 4.128 4.128 4.057 0.071 RESID 13 (R): C 179.627 179.627 178.939 0.688 RESID 13 (R): CA 59.681 59.681 59.379 0.302 RESID 13 (R): CB 31.366 31.366 30.051 1.315 RESID 13 (R): H 7.998 7.998 7.719 0.279 RESID 14 (V): N 120.800 120.800 119.911 0.889 RESID 14 (V): HA 3.579 3.579 3.740 -0.161 RESID 14 (V): C 177.399 177.399 177.370 0.029 RESID 14 (V): CA 67.328 67.328 66.506 0.822 RESID 14 (V): CB 31.290 31.290 31.682 -0.392 RESID 14 (V): H 8.534 8.534 7.388 1.146 RESID 15 (A): N 122.924 122.924 121.716 1.208 RESID 15 (A): HA 4.191 4.191 4.069 0.122 RESID 15 (A): C 179.766 179.766 179.161 0.605 RESID 15 (A): CA 55.406 55.406 54.708 0.698 RESID 15 (A): CB 17.798 17.798 18.173 -0.375 RESID 15 (A): H 7.970 7.970 7.758 0.212 RESID 16 (A): N 121.404 121.404 121.977 -0.573 RESID 16 (A): HA 3.910 3.910 4.326 -0.416 RESID 16 (A): C 177.533 177.533 179.889 -2.356 RESID 16 (A): CA 54.718 54.718 54.592 0.126 RESID 16 (A): CB 18.066 18.066 18.487 -0.421 RESID 16 (A): H 8.038 8.038 8.211 -0.173 RESID 17 (L): N 120.033 120.033 118.802 1.231 RESID 17 (L): HA 4.064 4.064 3.891 0.173 RESID 17 (L): C 178.705 178.705 178.496 0.209 RESID 17 (L): CA 57.493 57.493 57.511 -0.018 RESID 17 (L): CB 42.607 42.607 41.961 0.646 RESID 17 (L): H 7.951 7.951 7.671 0.280 RESID 18 (H): N 118.009 118.009 118.268 -0.259 RESID 18 (H): HA 4.014 4.014 4.017 -0.003 RESID 18 (H): C 177.934 177.934 176.949 0.985 RESID 18 (H): CA 60.325 60.325 60.089 0.236 RESID 18 (H): CB 28.703 28.703 29.971 -1.268 RESID 18 (H): H 8.339 8.339 8.099 0.240 RESID 19 (T): N 114.200 114.200 111.725 2.475 RESID 19 (T): HA 4.032 4.032 4.084 -0.052 RESID 19 (T): C 175.507 175.507 176.102 -0.595 RESID 19 (T): CA 65.558 65.558 64.428 1.130 RESID 19 (T): CB 68.853 68.853 68.779 0.073 RESID 19 (T): H 7.667 7.667 7.744 -0.077 RESID 20 (L): N 121.500 121.500 120.742 0.758 RESID 20 (L): HA 4.135 4.135 4.457 -0.322 RESID 20 (L): C 177.597 177.597 177.011 0.586 RESID 20 (L): CA 57.326 57.326 55.602 1.724 RESID 20 (L): CB 43.485 43.485 42.956 0.528 RESID 20 (L): H 7.550 7.550 7.434 0.116 RESID 21 (I): N 114.410 114.410 109.997 4.413 RESID 21 (I): HA 3.837 3.837 4.428 -0.591 RESID 21 (I): C 176.555 176.555 176.422 0.133 RESID 21 (I): CA 61.401 61.401 59.696 1.705 RESID 21 (I): CB 36.924 36.924 38.127 -1.203 RESID 21 (I): H 8.381 8.381 7.349 1.032 RESID 22 (G): N 108.631 108.631 110.465 -1.834 RESID 22 (G): CA 48.174 48.174 46.483 1.691 RESID 22 (G): H 7.671 7.671 8.161 -0.490 RESID 23 (P): HA 4.427 4.427 4.131 0.296 RESID 23 (P): C 177.167 177.167 178.076 -0.909 RESID 23 (P): CA 64.692 64.692 65.020 -0.328 RESID 23 (P): CB 32.179 32.179 31.585 0.594 RESID 24 (L): N 117.331 117.331 115.971 1.360 RESID 24 (L): HA 4.428 4.428 3.955 0.473 RESID 24 (L): C 178.065 178.065 177.910 0.155 RESID 24 (L): CA 54.289 54.289 57.359 -3.070 RESID 24 (L): CB 42.787 42.787 41.668 1.119 RESID 24 (L): H 7.894 7.894 7.783 0.111 RESID 25 (A): N 121.648 121.648 117.788 3.860 RESID 25 (A): HA 3.642 3.642 4.230 -0.588 RESID 25 (A): C 178.615 178.615 178.753 -0.138 RESID 25 (A): CA 55.294 55.294 53.656 1.639 RESID 25 (A): CB 19.113 19.113 18.756 0.357 RESID 25 (A): H 7.586 7.586 7.428 0.158 RESID 26 (S): N 109.404 109.404 112.569 -3.165 RESID 26 (S): HA 4.204 4.204 4.394 -0.190 RESID 26 (S): C 174.433 174.433 175.141 -0.708 RESID 26 (S): CA 58.969 58.969 60.040 -1.071 RESID 26 (S): CB 63.568 63.568 63.483 0.085 RESID 26 (S): H 8.090 8.090 7.983 0.107 RESID 27 (Q): N 122.159 122.159 119.493 2.666 RESID 27 (Q): CA 57.101 57.101 54.465 2.635 RESID 27 (Q): CB 29.625 29.625 31.269 -1.644 RESID 27 (Q): H 7.889 7.889 7.622 0.267 RESID 30 (F): HA 4.581 4.581 4.648 -0.067 RESID 30 (F): C 175.397 175.397 175.722 -0.325 RESID 30 (F): CA 55.975 55.975 57.767 -1.792 RESID 30 (F): CB 41.477 41.477 38.836 2.641 RESID 31 (S): N 122.483 122.483 120.997 1.486 RESID 31 (S): CA 58.044 58.044 54.982 3.062 RESID 31 (S): CB 62.334 62.334 63.990 -1.656 RESID 31 (S): H 10.332 10.332 8.440 1.892 RESID 32 (P): HA 4.427 4.427 4.621 -0.194 RESID 32 (P): C 177.165 177.165 176.907 0.258 RESID 32 (P): CA 64.391 64.391 63.186 1.205 RESID 32 (P): CB 32.073 32.073 31.984 0.089 RESID 33 (R): N 114.830 114.830 118.712 -3.882 RESID 33 (R): HA 4.298 4.298 4.498 -0.200 RESID 33 (R): C 175.978 175.978 175.440 0.538 RESID 33 (R): CA 55.219 55.219 55.199 0.020 RESID 33 (R): CB 30.192 30.192 30.363 -0.172 RESID 33 (R): H 7.627 7.627 8.057 -0.430 RESID 34 (F): N 121.713 121.713 121.454 0.259 RESID 34 (F): HA 4.373 4.373 4.415 -0.042 RESID 34 (F): C 175.522 175.522 175.152 0.370 RESID 34 (F): CA 58.188 58.188 58.463 -0.275 RESID 34 (F): CB 39.252 39.252 39.633 -0.381 RESID 34 (F): H 7.435 7.435 7.840 -0.405 RESID 35 (D): N 128.517 128.517 128.612 -0.095 RESID 35 (D): HA 4.542 4.542 4.806 -0.264 RESID 35 (D): C 175.542 175.542 176.441 -0.899 RESID 35 (D): CA 53.301 53.301 54.300 -0.999 RESID 35 (D): CB 39.897 39.897 40.935 -1.038 RESID 35 (D): H 7.716 7.716 8.761 -1.044 RESID 36 (R): N 123.319 123.319 123.096 0.223 RESID 36 (R): HA 3.591 3.591 4.568 -0.977 RESID 36 (R): C 177.713 177.713 178.132 -0.419 RESID 36 (R): CA 58.393 58.393 58.207 0.186 RESID 36 (R): CB 30.127 30.127 30.703 -0.576 RESID 36 (R): H 7.986 7.986 8.353 -0.367 RESID 37 (Q): N 115.995 115.995 118.325 -2.330 RESID 37 (Q): HA 4.216 4.216 4.230 -0.014 RESID 37 (Q): C 176.758 176.758 177.247 -0.489 RESID 37 (Q): CA 57.449 57.449 58.024 -0.575 RESID 37 (Q): CB 27.855 27.855 28.786 -0.931 RESID 37 (Q): H 8.404 8.404 8.482 -0.078 RESID 38 (L): N 118.578 118.578 118.734 -0.156 RESID 38 (L): HA 3.877 3.877 4.278 -0.401 RESID 38 (L): C 174.588 174.588 176.252 -1.664 RESID 38 (L): CA 55.229 55.229 54.725 0.504 RESID 38 (L): CB 42.962 42.962 42.622 0.340 RESID 38 (L): H 7.200 7.200 7.787 -0.587 RESID 39 (F): N 116.297 116.297 119.214 -2.917 RESID 39 (F): HA 4.654 4.654 4.697 -0.043 RESID 39 (F): C 174.819 174.819 175.006 -0.187 RESID 39 (F): CA 56.468 56.468 57.223 -0.755 RESID 39 (F): CB 42.167 42.167 42.093 0.074 RESID 39 (F): H 7.643 7.643 7.253 0.390 RESID 40 (A): N 129.265 129.265 126.763 2.502 RESID 40 (A): HA 4.362 4.362 4.729 -0.367 RESID 40 (A): C 179.902 179.902 175.692 4.210 RESID 40 (A): CA 53.050 53.050 51.372 1.678 RESID 40 (A): CB 19.621 19.621 19.516 0.105 RESID 40 (A): H 11.522 11.522 8.654 2.868 RESID 41 (C): N 119.133 119.133 119.811 -0.678 RESID 41 (C): HA 4.157 4.157 4.676 -0.519 RESID 41 (C): C 174.235 174.235 174.464 -0.229 RESID 41 (C): CA 58.841 58.841 58.350 0.491 RESID 41 (C): CB 28.192 28.192 30.401 -2.209 RESID 41 (C): H 9.485 9.485 8.678 0.807 RESID 42 (R): N 122.708 122.708 124.654 -1.946 RESID 42 (R): HA 4.452 4.452 4.464 -0.012 RESID 42 (R): C 177.110 177.110 175.088 2.022 RESID 42 (R): CA 55.230 55.230 55.714 -0.484 RESID 42 (R): CB 29.559 29.559 30.373 -0.814 RESID 42 (R): H 8.436 8.436 8.732 -0.296 RESID 43 (G): N 108.436 108.436 107.396 1.040 RESID 43 (G): C 173.531 173.531 174.135 -0.604 RESID 43 (G): CA 45.512 45.512 44.656 0.856 RESID 43 (G): H 7.740 7.740 7.793 -0.053 RESID 44 (A): N 122.462 122.462 124.469 -2.007 RESID 44 (A): HA 4.518 4.518 3.823 0.695 RESID 44 (A): C 176.735 176.735 176.485 0.250 RESID 44 (A): CA 52.442 52.442 53.166 -0.724 RESID 44 (A): CB 20.752 20.752 18.083 2.669 RESID 44 (A): H 8.401 8.401 8.246 0.155 RESID 45 (R): N 114.663 114.663 118.712 -4.049 RESID 45 (R): HA 4.981 4.981 4.713 0.268 RESID 45 (R): C 177.959 177.959 175.772 2.187 RESID 45 (R): CA 53.884 53.884 54.867 -0.983 RESID 45 (R): CB 32.076 32.076 32.761 -0.685 RESID 45 (R): H 8.016 8.016 7.421 0.595 RESID 46 (L): N 124.360 124.360 125.454 -1.094 RESID 46 (L): HA 4.051 4.051 4.390 -0.339 RESID 46 (L): C 179.163 179.163 177.989 1.174 RESID 46 (L): CA 58.823 58.823 56.675 2.148 RESID 46 (L): CB 41.630 41.630 42.382 -0.752 RESID 46 (L): H 8.934 8.934 8.555 0.379 RESID 47 (G): N 103.202 103.202 106.280 -3.078 RESID 47 (G): C 175.652 175.652 175.756 -0.104 RESID 47 (G): CA 46.941 46.941 47.252 -0.311 RESID 47 (G): H 9.370 9.370 8.635 0.735 RESID 48 (D): N 121.215 121.215 119.536 1.679 RESID 48 (D): HA 4.353 4.353 4.401 -0.048 RESID 48 (D): C 178.160 178.160 177.659 0.501 RESID 48 (D): CA 57.534 57.534 57.592 -0.057 RESID 48 (D): CB 40.579 40.579 40.976 -0.397 RESID 48 (D): H 7.664 7.664 7.690 -0.026 RESID 49 (Y): N 120.041 120.041 118.453 1.588 RESID 49 (Y): HA 3.953 3.953 4.471 -0.518 RESID 49 (Y): C 177.558 177.558 178.014 -0.456 RESID 49 (Y): CA 60.713 60.713 59.804 0.909 RESID 49 (Y): CB 37.613 37.613 38.561 -0.948 RESID 49 (Y): H 7.226 7.226 7.287 -0.061 RESID 50 (L): N 120.180 120.180 120.146 0.034 RESID 50 (L): HA 4.077 4.077 4.123 -0.046 RESID 50 (L): C 177.830 177.830 178.812 -0.982 RESID 50 (L): CA 58.139 58.139 57.881 0.258 RESID 50 (L): CB 41.229 41.229 41.930 -0.701 RESID 50 (L): H 7.456 7.456 8.010 -0.554 RESID 51 (T): N 115.985 115.985 114.682 1.303 RESID 51 (T): HA 3.961 3.961 4.005 -0.044 RESID 51 (T): C 176.085 176.085 176.789 -0.704 RESID 51 (T): CA 66.997 66.997 67.223 -0.226 RESID 51 (T): CB 68.571 68.571 68.626 -0.055 RESID 51 (T): H 8.048 8.048 7.829 0.219 RESID 52 (E): N 121.979 121.979 120.727 1.252 RESID 52 (E): HA 4.183 4.183 4.207 -0.024 RESID 52 (E): C 178.558 178.558 178.067 0.491 RESID 52 (E): CA 60.443 60.443 58.942 1.501 RESID 52 (E): CB 28.770 28.770 29.622 -0.852 RESID 52 (E): H 7.467 7.467 7.790 -0.323 RESID 53 (A): N 123.055 123.055 122.857 0.198 RESID 53 (A): HA 4.332 4.332 4.148 0.184 RESID 53 (A): C 179.511 179.511 179.829 -0.318 RESID 53 (A): CA 55.429 55.429 55.113 0.316 RESID 53 (A): CB 17.029 17.029 18.310 -1.281 RESID 53 (A): H 8.063 8.063 7.649 0.414 RESID 54 (E): N 116.721 116.721 118.524 -1.803 RESID 54 (E): HA 3.898 3.898 4.069 -0.171 RESID 54 (E): C 180.024 180.024 179.084 0.940 RESID 54 (E): CA 60.324 60.324 59.601 0.723 RESID 54 (E): CB 28.967 28.967 29.817 -0.851 RESID 54 (E): H 8.396 8.396 8.326 0.070 RESID 55 (E): N 122.383 122.383 119.045 3.338 RESID 55 (E): HA 4.024 4.024 4.267 -0.243 RESID 55 (E): C 179.390 179.390 179.112 0.278 RESID 55 (E): CA 59.609 59.609 58.742 0.867 RESID 55 (E): CB 29.203 29.203 29.697 -0.494 RESID 55 (E): H 8.509 8.509 7.783 0.726 RESID 56 (S): N 118.392 118.392 115.809 2.583 RESID 56 (S): HA 3.806 3.806 4.288 -0.482 RESID 56 (S): C 176.327 176.327 175.768 0.559 RESID 56 (S): CA 62.239 62.239 61.824 0.415 RESID 56 (S): CB 63.549 63.549 62.950 0.599 RESID 56 (S): H 8.920 8.920 7.597 1.323 RESID 57 (L): N 122.726 122.726 121.928 0.798 RESID 57 (L): HA 4.069 4.069 4.230 -0.161 RESID 57 (L): C 178.015 178.015 178.542 -0.527 RESID 57 (L): CA 58.403 58.403 57.085 1.318 RESID 57 (L): CB 40.841 40.841 41.359 -0.518 RESID 57 (L): H 7.990 7.990 7.527 0.463 RESID 58 (T): N 117.384 117.384 110.708 6.676 RESID 58 (T): HA 4.237 4.237 4.075 0.162 RESID 58 (T): C 177.853 177.853 176.802 1.051 RESID 58 (T): CA 66.700 66.700 65.946 0.754 RESID 58 (T): CB 68.472 68.472 68.954 -0.482 RESID 58 (T): H 8.036 8.036 7.695 0.341 RESID 59 (H): N 121.598 121.598 120.548 1.050 RESID 59 (H): CA 58.257 58.257 59.320 -1.063 RESID 59 (H): CB 30.241 30.241 30.256 -0.015 RESID 59 (H): H 8.306 8.306 7.753 0.553 RESID 61 (E): HA 3.731 3.731 3.907 -0.176 RESID 61 (E): C 178.397 178.397 178.483 -0.086 RESID 61 (E): CA 60.559 60.559 59.512 1.047 RESID 61 (E): CB 29.474 29.474 29.471 0.003 RESID 62 (A): N 120.523 120.523 121.643 -1.120 RESID 62 (A): HA 4.206 4.206 4.154 0.052 RESID 62 (A): C 178.841 178.841 178.912 -0.071 RESID 62 (A): CA 55.461 55.461 54.671 0.790 RESID 62 (A): CB 17.776 17.776 18.496 -0.720 RESID 62 (A): H 7.727 7.727 7.356 0.371 RESID 63 (A): N 120.024 120.024 120.193 -0.169 RESID 63 (A): HA 4.182 4.182 4.354 -0.172 RESID 63 (A): C 179.925 179.925 179.423 0.502 RESID 63 (A): CA 55.331 55.331 54.076 1.255 RESID 63 (A): CB 18.250 18.250 18.688 -0.438 RESID 63 (A): H 7.834 7.834 7.475 0.359 RESID 64 (V): N 119.517 119.517 118.845 0.672 RESID 64 (V): HA 3.517 3.517 3.516 0.001 RESID 64 (V): C 179.711 179.711 177.422 2.289 RESID 64 (V): CA 66.214 66.214 66.356 -0.142 RESID 64 (V): CB 31.623 31.623 31.822 -0.199 RESID 64 (V): H 8.505 8.505 7.546 0.959 RESID 65 (N): N 119.510 119.510 114.705 4.805 RESID 65 (N): HA 4.443 4.443 4.557 -0.114 RESID 65 (N): C 177.042 177.042 176.326 0.716 RESID 65 (N): CA 55.956 55.956 55.782 0.174 RESID 65 (N): CB 38.308 38.308 38.642 -0.334 RESID 65 (N): H 8.104 8.104 7.764 0.340 RESID 66 (Q): N 116.880 116.880 117.358 -0.478 RESID 66 (Q): HA 4.247 4.247 4.207 0.040 RESID 66 (Q): C 176.836 176.836 176.575 0.261 RESID 66 (Q): CA 56.373 56.373 57.358 -0.985 RESID 66 (Q): CB 29.380 29.380 29.352 0.028 RESID 66 (Q): H 7.936 7.936 7.505 0.431 RESID 67 (G): N 108.555 108.555 106.494 2.061 RESID 67 (G): C 174.530 174.530 173.606 0.924 RESID 67 (G): CA 46.264 46.264 44.413 1.851 RESID 67 (G): H 7.878 7.878 7.872 0.006 RESID 68 (D): N 119.205 119.205 122.259 -3.054 RESID 68 (D): HA 4.768 4.768 4.821 -0.053 RESID 68 (D): C 175.429 175.429 175.822 -0.393 RESID 68 (D): CA 52.329 52.329 54.299 -1.970 RESID 68 (D): CB 40.169 40.169 41.673 -1.504 RESID 68 (D): H 7.719 7.719 7.920 -0.201 RESID 69 (A): N 127.348 127.348 128.605 -1.257 RESID 69 (A): HA 3.926 3.926 4.122 -0.196 RESID 69 (A): C 180.433 180.433 178.773 1.660 RESID 69 (A): CA 55.674 55.674 54.519 1.155 RESID 69 (A): CB 19.046 19.046 18.959 0.087 RESID 69 (A): H 8.192 8.192 8.784 -0.592 RESID 70 (T): N 114.481 114.481 113.513 0.968 RESID 70 (T): HA 4.002 4.002 4.098 -0.096 RESID 70 (T): C 176.469 176.469 176.522 -0.053 RESID 70 (T): CA 66.005 66.005 66.106 -0.101 RESID 70 (T): CB 68.600 68.600 68.748 -0.148 RESID 70 (T): H 8.411 8.411 8.579 -0.168 RESID 71 (R): N 123.465 123.465 121.040 2.425 RESID 71 (R): HA 4.146 4.146 4.503 -0.357 RESID 71 (R): C 178.134 178.134 178.696 -0.562 RESID 71 (R): CA 58.685 58.685 58.888 -0.203 RESID 71 (R): CB 30.608 30.608 30.027 0.581 RESID 71 (R): H 7.479 7.479 7.959 -0.480 RESID 72 (V): N 118.464 118.464 120.250 -1.786 RESID 72 (V): HA 3.317 3.317 3.773 -0.456 RESID 72 (V): C 176.705 176.705 177.555 -0.850 RESID 72 (V): CA 67.074 67.074 66.468 0.606 RESID 72 (V): CB 31.990 31.990 31.901 0.089 RESID 72 (V): H 8.226 8.226 7.571 0.655 RESID 73 (A): N 118.705 118.705 122.709 -4.004 RESID 73 (A): HA 4.004 4.004 4.153 -0.149 RESID 73 (A): C 180.225 180.225 179.525 0.700 RESID 73 (A): CA 55.396 55.396 55.000 0.396 RESID 73 (A): CB 18.051 18.051 18.243 -0.192 RESID 73 (A): H 7.569 7.569 7.806 -0.237 RESID 74 (W): N 117.992 117.992 119.918 -1.926 RESID 74 (W): HA 4.290 4.290 4.363 -0.073 RESID 74 (W): C 179.152 179.152 177.339 1.813 RESID 74 (W): CA 61.147 61.147 59.822 1.325 RESID 74 (W): CB 29.408 29.408 29.296 0.113 RESID 74 (W): H 7.698 7.698 8.001 -0.303 RESID 75 (L): N 120.018 120.018 120.802 -0.784 RESID 75 (L): HA 3.802 3.802 3.491 0.311 RESID 75 (L): C 179.167 179.167 178.511 0.656 RESID 75 (L): CA 57.770 57.770 56.749 1.021 RESID 75 (L): CB 43.478 43.478 41.607 1.871 RESID 75 (L): H 8.701 8.701 7.498 1.203 RESID 76 (A): N 121.674 121.674 121.602 0.072 RESID 76 (A): HA 3.849 3.849 3.906 -0.057 RESID 76 (A): C 179.966 179.966 179.789 0.177 RESID 76 (A): CA 55.837 55.837 55.201 0.636 RESID 76 (A): CB 18.139 18.139 17.986 0.153 RESID 76 (A): H 8.918 8.918 7.998 0.920 RESID 77 (E): N 118.509 118.509 117.919 0.590 RESID 77 (E): HA 3.909 3.909 4.029 -0.120 RESID 77 (E): C 178.967 178.967 179.191 -0.224 RESID 77 (E): CA 59.363 59.363 59.184 0.179 RESID 77 (E): CB 29.436 29.436 29.594 -0.158 RESID 77 (E): H 7.495 7.495 7.964 -0.469 RESID 78 (R): N 121.040 121.040 119.564 1.476 RESID 78 (R): HA 3.796 3.796 4.005 -0.209 RESID 78 (R): C 178.108 178.108 178.437 -0.329 RESID 78 (R): CA 58.581 58.581 59.065 -0.484 RESID 78 (R): CB 29.491 29.491 29.982 -0.491 RESID 78 (R): H 7.709 7.709 7.521 0.188 RESID 79 (L): N 119.560 119.560 119.685 -0.125 RESID 79 (L): HA 4.253 4.253 4.090 0.163 RESID 79 (L): C 178.451 178.451 178.438 0.013 RESID 79 (L): CA 57.432 57.432 57.447 -0.014 RESID 79 (L): CB 41.446 41.446 42.007 -0.561 RESID 79 (L): H 8.562 8.562 8.076 0.486 RESID 80 (A): N 120.047 120.047 120.939 -0.892 RESID 80 (A): HA 3.822 3.822 4.012 -0.190 RESID 80 (A): C 179.778 179.778 179.363 0.415 RESID 80 (A): CA 56.013 56.013 54.936 1.077 RESID 80 (A): CB 17.750 17.750 18.049 -0.299 RESID 80 (A): H 8.073 8.073 7.628 0.445 RESID 81 (A): N 119.605 119.605 120.716 -1.111 RESID 81 (A): HA 4.121 4.121 4.364 -0.243 RESID 81 (A): C 180.969 180.969 179.729 1.240 RESID 81 (A): CA 55.027 55.027 54.369 0.658 RESID 81 (A): CB 18.265 18.265 18.614 -0.349 RESID 81 (A): H 7.517 7.517 7.576 -0.059 RESID 82 (Q): N 120.268 120.268 117.636 2.632 RESID 82 (Q): HA 3.577 3.577 4.025 -0.448 RESID 82 (Q): C 178.713 178.713 178.403 0.310 RESID 82 (Q): CA 59.724 59.724 58.538 1.186 RESID 82 (Q): CB 28.109 28.109 28.788 -0.680 RESID 82 (Q): H 8.290 8.290 7.632 0.658 RESID 83 (I): N 118.450 118.450 120.763 -2.313 RESID 83 (I): HA 3.541 3.541 3.675 -0.134 RESID 83 (I): C 177.811 177.811 178.079 -0.268 RESID 83 (I): CA 65.755 65.755 65.430 0.325 RESID 83 (I): CB 38.379 38.379 37.946 0.433 RESID 83 (I): H 8.779 8.779 7.554 1.225 RESID 84 (E): N 118.709 118.709 118.919 -0.210 RESID 84 (E): HA 3.953 3.953 4.011 -0.058 RESID 84 (E): C 178.940 178.940 179.114 -0.174 RESID 84 (E): CA 59.557 59.557 59.312 0.245 RESID 84 (E): CB 29.321 29.321 29.198 0.123 RESID 84 (E): H 7.885 7.885 7.704 0.181 RESID 85 (A): N 120.392 120.392 121.660 -1.268 RESID 85 (A): HA 4.156 4.156 4.204 -0.048 RESID 85 (A): C 181.291 181.291 179.734 1.557 RESID 85 (A): CA 55.262 55.262 54.751 0.511 RESID 85 (A): CB 18.839 18.839 18.731 0.108 RESID 85 (A): H 8.013 8.013 7.594 0.419 RESID 86 (L): N 118.589 118.589 117.763 0.826 RESID 86 (L): HA 4.051 4.051 4.097 -0.046 RESID 86 (L): C 178.323 178.323 179.442 -1.119 RESID 86 (L): CA 58.121 58.121 57.188 0.933 RESID 86 (L): CB 42.757 42.757 42.097 0.660 RESID 86 (L): H 8.266 8.266 8.006 0.260 RESID 87 (Q): N 119.915 119.915 117.823 2.092 RESID 87 (Q): HA 3.716 3.716 4.023 -0.307 RESID 87 (Q): C 178.971 178.971 178.532 0.439 RESID 87 (Q): CA 59.810 59.810 59.111 0.700 RESID 87 (Q): CB 28.316 28.316 28.650 -0.334 RESID 87 (Q): H 8.933 8.933 7.925 1.008 RESID 88 (R): N 118.312 118.312 119.453 -1.141 RESID 88 (R): HA 4.058 4.058 4.160 -0.102 RESID 88 (R): C 179.306 179.306 178.656 0.650 RESID 88 (R): CA 59.434 59.434 59.084 0.350 RESID 88 (R): CB 30.288 30.288 30.392 -0.103 RESID 88 (R): H 7.975 7.975 7.748 0.227 RESID 89 (E): N 119.678 119.678 119.421 0.257 RESID 89 (E): HA 4.180 4.180 4.190 -0.010 RESID 89 (E): C 178.781 178.781 177.996 0.785 RESID 89 (E): CA 58.180 58.180 58.824 -0.644 RESID 89 (E): CB 29.526 29.526 29.699 -0.173 RESID 89 (E): H 7.729 7.729 7.680 0.049 RESID 90 (A): N 121.010 121.010 120.786 0.224 RESID 90 (A): HA 3.918 3.918 4.252 -0.334 RESID 90 (A): C 177.601 177.601 179.062 -1.461 RESID 90 (A): CA 54.499 54.499 54.660 -0.161 RESID 90 (A): CB 18.320 18.320 18.634 -0.314 RESID 90 (A): H 8.294 8.294 7.620 0.674 RESID 91 (A): N 119.888 119.888 121.206 -1.318 RESID 91 (A): HA 4.167 4.167 4.285 -0.118 RESID 91 (A): C 179.459 179.459 179.021 0.438 RESID 91 (A): CA 54.453 54.453 54.693 -0.240 RESID 91 (A): CB 18.452 18.452 18.691 -0.239 RESID 91 (A): H 7.809 7.809 7.853 -0.044 RESID 92 (T): N 112.361 112.361 110.711 1.650 RESID 92 (T): HA 4.079 4.079 4.250 -0.171 RESID 92 (T): C 175.581 175.581 176.165 -0.584 RESID 92 (T): CA 64.462 64.462 63.932 0.530 RESID 92 (T): CB 69.311 69.311 68.818 0.493 RESID 92 (T): H 7.746 7.746 7.755 -0.009 RESID 93 (A): N 124.435 124.435 123.461 0.974 RESID 93 (A): HA 4.160 4.160 4.376 -0.216 RESID 93 (A): C 178.916 178.916 178.774 0.142 RESID 93 (A): CA 54.192 54.192 54.553 -0.360 RESID 93 (A): CB 19.195 19.195 18.157 1.038 RESID 93 (A): H 8.014 8.014 7.654 0.360 RESID 94 (T): N 111.825 111.825 110.486 1.339 RESID 94 (T): HA 4.081 4.081 3.970 0.111 RESID 94 (T): C 175.073 175.073 175.265 -0.192 RESID 94 (T): CA 63.792 63.792 64.098 -0.306 RESID 94 (T): CB 69.500 69.500 68.824 0.676 RESID 94 (T): H 7.831 7.831 7.684 0.147 RESID 95 (L): N 122.996 122.996 120.461 2.535 RESID 95 (L): HA 4.220 4.220 4.390 -0.170 RESID 95 (L): C 177.650 177.650 178.257 -0.607 RESID 95 (L): CA 56.214 56.214 56.164 0.050 RESID 95 (L): CB 42.163 42.163 42.259 -0.096 RESID 95 (L): H 7.725 7.725 7.282 0.443 RESID 96 (R): N 119.935 119.935 116.375 3.560 RESID 96 (R): CA 56.498 56.498 57.743 -1.245 RESID 96 (R): CB 30.354 30.354 30.600 -0.246 RESID 96 (R): H 7.986 7.986 7.722 0.264 RESID 97 (R): HA 4.214 4.214 4.594 -0.380 RESID 97 (R): C 176.534 176.534 175.636 0.898 RESID 97 (R): CA 57.993 57.993 55.664 2.329 RESID 97 (R): CB 30.462 30.462 30.009 0.453 RESID 98 (H): N 120.885 120.885 116.940 3.945 RESID 98 (H): HA 4.531 4.531 4.718 -0.187 RESID 98 (H): C 175.616 175.616 175.408 0.208 RESID 98 (H): CA 56.712 56.712 56.109 0.603 RESID 98 (H): CB 30.436 30.436 30.306 0.130 RESID 98 (H): H 7.985 7.985 8.174 -0.189 RESID 99 (E): N 121.579 121.579 119.440 2.139 RESID 99 (E): HA 4.170 4.170 4.298 -0.128 RESID 99 (E): C 176.359 176.359 176.847 -0.488 RESID 99 (E): CA 57.113 57.113 57.570 -0.457 RESID 99 (E): CB 30.204 30.204 30.484 -0.280 RESID 99 (E): H 8.333 8.333 8.139 0.194 RESID 100 (N): N 118.944 118.944 116.322 2.622 RESID 100 (N): HA 4.622 4.622 4.871 -0.249 RESID 100 (N): C 175.239 175.239 176.251 -1.012 RESID 100 (N): CA 53.455 53.455 53.966 -0.511 RESID 100 (N): CB 38.866 38.866 39.553 -0.687 RESID 100 (N): H 8.394 8.394 8.757 -0.363 RESID 101 (A): N 123.286 123.286 122.384 0.902 RESID 101 (A): HA 4.161 4.161 4.343 -0.182 RESID 101 (A): C 177.232 177.232 178.250 -1.018 RESID 101 (A): CA 53.210 53.210 53.607 -0.397 RESID 101 (A): CB 19.177 19.177 19.026 0.151 RESID 101 (A): H 8.063 8.063 8.464 -0.401 RESID 102 (H): N 116.894 116.894 118.017 -1.123 RESID 102 (H): HA 4.556 4.556 4.486 0.070 RESID 102 (H): C 178.255 178.255 176.893 1.362 RESID 102 (H): CA 58.376 58.376 59.313 -0.937 RESID 102 (H): CB 30.152 30.152 29.617 0.535 RESID 102 (H): H 8.200 8.200 8.242 -0.042 RESID 103 (L): N 124.186 124.186 118.489 5.697 RESID 103 (L): HA 4.090 4.090 4.149 -0.059 RESID 103 (L): CA 58.459 58.459 59.160 -0.701 RESID 103 (L): CB 41.211 41.211 40.281 0.930 RESID 103 (L): H 8.661 8.661 8.447 0.214 RESID 104 (P): HA 4.309 4.309 4.467 -0.158 RESID 104 (P): C 177.863 177.863 177.019 0.844 RESID 104 (P): CA 64.059 64.059 62.948 1.111 RESID 104 (P): CB 31.861 31.861 31.840 0.021 RESID 105 (G): N 108.757 108.757 106.781 1.976 RESID 105 (G): C 175.315 175.315 173.365 1.950 RESID 105 (G): CA 46.047 46.047 45.309 0.738 RESID 105 (G): H 8.699 8.699 7.650 1.049 RESID 106 (G): N 108.954 108.954 111.369 -2.415 RESID 106 (G): CA 46.566 46.566 46.008 0.558 RESID 106 (G): H 8.267 8.267 8.291 -0.024 RESID 108 (L): HA 4.004 4.004 3.987 0.017 RESID 108 (L): C 178.535 178.535 178.229 0.306 RESID 108 (L): CA 57.940 57.940 57.762 0.178 RESID 108 (L): CB 42.040 42.040 40.850 1.190 RESID 109 (H): N 117.872 117.872 118.015 -0.143 RESID 109 (H): HA 4.074 4.074 4.253 -0.179 RESID 109 (H): C 178.079 178.079 176.640 1.439 RESID 109 (H): CA 60.604 60.604 59.963 0.641 RESID 109 (H): CB 30.100 30.100 29.434 0.666 RESID 109 (H): H 8.122 8.122 7.887 0.235 RESID 110 (A): N 122.573 122.573 121.410 1.163 RESID 110 (A): HA 4.144 4.144 4.181 -0.037 RESID 110 (A): C 179.952 179.952 179.458 0.494 RESID 110 (A): CA 54.979 54.979 54.856 0.123 RESID 110 (A): CB 17.982 17.982 18.585 -0.603 RESID 110 (A): H 7.850 7.850 7.727 0.123 RESID 111 (R): N 119.357 119.357 118.405 0.952 RESID 111 (R): HA 3.888 3.888 3.758 0.130 RESID 111 (R): C 177.596 177.596 178.511 -0.915 RESID 111 (R): CA 58.417 58.417 58.280 0.137 RESID 111 (R): CB 30.090 30.090 29.750 0.340 RESID 111 (R): H 7.904 7.904 7.445 0.459 RESID 112 (L): N 119.046 119.046 119.193 -0.147 RESID 112 (L): HA 4.013 4.013 3.950 0.063 RESID 112 (L): C 178.001 178.001 178.859 -0.858 RESID 112 (L): CA 58.597 58.597 58.708 -0.111 RESID 112 (L): CB 41.529 41.529 42.090 -0.561 RESID 112 (L): H 8.174 8.174 8.069 0.105 RESID 113 (A): N 119.436 119.436 118.968 0.468 RESID 113 (A): CA 55.060 55.060 54.889 0.171 RESID 113 (A): CB 17.887 17.887 18.589 -0.702 RESID 113 (A): H 7.676 7.676 8.038 -0.362 RESID 121 (R): HA 4.077 4.077 4.060 0.017 RESID 121 (R): C 179.291 179.291 178.559 0.732 RESID 121 (R): CA 59.527 59.527 59.110 0.417 RESID 121 (R): CB 30.210 30.210 30.093 0.117 RESID 122 (L): N 121.026 121.026 119.718 1.308 RESID 122 (L): HA 3.966 3.966 4.079 -0.113 RESID 122 (L): C 179.517 179.517 179.210 0.307 RESID 122 (L): CA 58.000 58.000 57.717 0.283 RESID 122 (L): CB 42.883 42.883 41.894 0.989 RESID 122 (L): H 8.661 8.661 7.561 1.100 RESID 123 (L): N 119.671 119.671 118.519 1.152 RESID 123 (L): HA 3.901 3.901 3.972 -0.071 RESID 123 (L): C 179.233 179.233 178.464 0.769 RESID 123 (L): CA 58.229 58.229 57.408 0.821 RESID 123 (L): CB 42.000 42.000 41.754 0.246 RESID 123 (L): H 8.579 8.579 7.734 0.845 RESID 124 (A): N 121.750 121.750 122.480 -0.730 RESID 124 (A): HA 4.178 4.178 3.979 0.199 RESID 124 (A): C 181.255 181.255 179.623 1.632 RESID 124 (A): CA 55.338 55.338 55.059 0.279 RESID 124 (A): CB 17.837 17.837 18.003 -0.166 RESID 124 (A): H 7.780 7.780 7.514 0.266 RESID 125 (M): N 118.687 118.687 116.893 1.794 RESID 125 (M): HA 4.127 4.127 4.025 0.102 RESID 125 (M): C 178.615 178.615 178.669 -0.054 RESID 125 (M): CA 59.278 59.278 59.365 -0.087 RESID 125 (M): CB 34.085 34.085 32.553 1.532 RESID 125 (M): H 8.104 8.104 7.767 0.337 RESID 126 (K): N 121.762 121.762 118.299 3.463 RESID 126 (K): HA 3.700 3.700 3.957 -0.257 RESID 126 (K): C 177.479 177.479 179.044 -1.565 RESID 126 (K): CA 60.775 60.775 59.774 1.001 RESID 126 (K): CB 32.952 32.952 32.161 0.791 RESID 126 (K): H 8.824 8.824 7.643 1.181 RESID 127 (N): N 117.520 117.520 118.359 -0.839 RESID 127 (N): CA 56.627 56.627 56.195 0.432 RESID 127 (N): CB 38.716 38.716 38.658 0.057 RESID 127 (N): H 8.578 8.578 7.976 0.602 RESID 130 (E): C 179.911 179.911 178.628 1.283 RESID 130 (E): CA 60.226 60.226 58.496 1.730 RESID 131 (Q): N 120.204 120.204 118.815 1.389 RESID 131 (Q): HA 4.075 4.075 4.139 -0.064 RESID 131 (Q): C 178.766 178.766 178.564 0.202 RESID 131 (Q): CA 59.058 59.058 58.865 0.193 RESID 131 (Q): CB 28.111 28.111 29.010 -0.899 RESID 131 (Q): H 7.990 7.990 7.691 0.299 RESID 132 (R): N 118.672 118.672 117.876 0.796 RESID 132 (R): CA 58.869 58.869 58.603 0.266 RESID 132 (R): CB 30.943 30.943 30.511 0.432 RESID 132 (R): H 7.697 7.697 7.504 0.193 RESID 134 (A): HA 3.900 3.900 3.971 -0.071 RESID 134 (A): C 178.828 178.828 178.776 0.052 RESID 134 (A): CA 54.432 54.432 55.224 -0.792 RESID 134 (A): CB 18.043 18.043 18.369 -0.327 RESID 135 (E): N 115.151 115.151 117.434 -2.283 RESID 135 (E): HA 4.027 4.027 4.154 -0.127 RESID 135 (E): C 177.360 177.360 177.997 -0.637 RESID 135 (E): CA 58.338 58.338 58.426 -0.088 RESID 135 (E): CB 30.388 30.388 29.486 0.902 RESID 135 (E): H 7.148 7.148 8.393 -1.245 RESID 136 (R): N 116.876 116.876 118.518 -1.642 RESID 136 (R): HA 4.219 4.219 4.335 -0.117 RESID 136 (R): C 175.302 175.302 176.987 -1.685 RESID 136 (R): CA 56.057 56.057 56.431 -0.374 RESID 136 (R): CB 31.929 31.929 31.126 0.803 RESID 136 (R): H 7.712 7.712 7.406 0.306 RESID 137 (H): N 120.683 120.683 117.247 3.436 RESID 137 (H): HA 3.452 3.452 4.379 -0.927 RESID 137 (H): C 174.329 174.329 174.530 -0.201 RESID 137 (H): CA 55.542 55.542 57.511 -1.969 RESID 137 (H): CB 26.790 26.790 28.131 -1.341 RESID 137 (H): H 8.557 8.557 7.968 0.589 RESID 138 (D): N 121.628 121.628 119.411 2.217 RESID 138 (D): HA 4.950 4.950 4.905 0.045 RESID 138 (D): CA 52.035 52.035 52.652 -0.617 RESID 138 (D): CB 43.368 43.368 42.187 1.181 RESID 138 (D): H 7.174 7.174 8.132 -0.958 RESID 139 (P): HA 4.510 4.510 4.280 0.230 RESID 139 (P): C 179.265 179.265 177.873 1.392 RESID 139 (P): CA 64.951 64.951 64.765 0.186 RESID 139 (P): CB 32.417 32.417 32.036 0.381 RESID 140 (Q): N 118.823 118.823 116.868 1.955 RESID 140 (Q): HA 4.088 4.088 4.149 -0.061 RESID 140 (Q): C 179.061 179.061 178.046 1.015 RESID 140 (Q): CA 58.815 58.815 58.558 0.257 RESID 140 (Q): CB 27.887 27.887 28.331 -0.445 RESID 140 (Q): H 8.669 8.669 8.703 -0.034 RESID 141 (L): N 120.109 120.109 117.192 2.917 RESID 141 (L): HA 4.151 4.151 4.431 -0.280 RESID 141 (L): C 178.743 178.743 178.443 0.300 RESID 141 (L): CA 57.359 57.359 56.827 0.532 RESID 141 (L): CB 42.759 42.759 41.357 1.402 RESID 141 (L): H 7.661 7.661 7.436 0.225 RESID 142 (A): N 120.460 120.460 122.112 -1.652 RESID 142 (A): HA 3.613 3.613 4.032 -0.419 RESID 142 (A): C 180.268 180.268 179.442 0.826 RESID 142 (A): CA 55.433 55.433 54.814 0.619 RESID 142 (A): CB 17.591 17.591 18.329 -0.738 RESID 142 (A): H 7.437 7.437 7.479 -0.042 RESID 143 (R): N 117.259 117.259 118.008 -0.749 RESID 143 (R): CA 59.331 59.331 59.583 -0.252 RESID 143 (R): H 7.534 7.534 7.830 -0.296 RESID 144 (E): C 179.443 179.443 179.019 0.424 RESID 144 (E): CA 59.745 59.745 59.008 0.737 RESID 144 (E): H 7.810 7.810 7.538 0.272 RESID 145 (I): N 121.035 121.035 119.897 1.138 RESID 145 (I): HA 3.410 3.410 3.699 -0.289 RESID 145 (I): C 177.819 177.819 177.862 -0.043 RESID 145 (I): CA 66.770 66.770 65.410 1.360 RESID 145 (I): CB 38.000 38.000 38.017 -0.017 RESID 145 (I): H 8.316 8.316 8.368 -0.052 RESID 146 (T): N 116.220 116.220 115.748 0.472 RESID 146 (T): HA 3.983 3.983 3.973 0.010 RESID 146 (T): C 176.625 176.625 176.101 0.524 RESID 146 (T): CA 66.794 66.794 66.070 0.724 RESID 146 (T): CB 68.784 68.784 68.192 0.592 RESID 146 (T): H 7.952 7.952 7.540 0.412 RESID 147 (A): N 123.814 123.814 123.640 0.174 RESID 147 (A): CA 55.152 55.152 54.735 0.417 RESID 147 (A): CB 18.042 18.042 18.183 -0.141 RESID 147 (A): H 7.770 7.770 7.485 0.285 RESID 149 (D): HA 4.467 4.467 4.375 0.092 RESID 149 (D): C 179.324 179.324 178.330 0.994 RESID 149 (D): CA 56.626 56.626 57.962 -1.336 RESID 149 (D): CB 40.891 40.891 41.059 -0.169 RESID 150 (E): N 120.914 120.914 119.824 1.090 RESID 150 (E): HA 4.071 4.071 4.141 -0.070 RESID 150 (E): C 179.556 179.556 178.807 0.749 RESID 150 (E): CA 59.908 59.908 58.830 1.078 RESID 150 (E): CB 29.215 29.215 29.673 -0.458 RESID 150 (E): H 7.982 7.982 7.659 0.323 RESID 151 (R): N 119.607 119.607 119.156 0.451 RESID 151 (R): HA 3.935 3.935 4.134 -0.199 RESID 151 (R): C 179.660 179.660 178.941 0.719 RESID 151 (R): CA 59.742 59.742 58.206 1.536 RESID 151 (R): CB 30.972 30.972 29.978 0.994 RESID 151 (R): H 7.841 7.841 7.526 0.315 RESID 152 (L): N 123.664 123.664 120.190 3.474 RESID 152 (L): HA 3.856 3.856 4.148 -0.292 RESID 152 (L): C 178.669 178.669 177.974 0.695 RESID 152 (L): CA 58.514 58.514 58.436 0.078 RESID 152 (L): CB 42.154 42.154 41.949 0.205 RESID 152 (L): H 8.990 8.990 7.761 1.229 RESID 153 (T): N 118.182 118.182 112.506 5.676 RESID 153 (T): HA 3.820 3.820 4.143 -0.323 RESID 153 (T): C 177.109 177.109 176.571 0.538 RESID 153 (T): CA 67.143 67.143 65.745 1.398 RESID 153 (T): CB 68.466 68.466 68.365 0.101 RESID 153 (T): H 8.466 8.466 7.612 0.854 RESID 154 (R): N 121.725 121.725 121.989 -0.264 RESID 154 (R): HA 4.039 4.039 4.370 -0.331 RESID 154 (R): C 178.900 178.900 178.506 0.394 RESID 154 (R): CA 59.984 59.984 59.049 0.935 RESID 154 (R): H 7.819 7.819 8.205 -0.386 RESID 155 (C): N 121.649 121.649 117.989 3.660 RESID 155 (C): HA 4.081 4.081 4.219 -0.138 RESID 155 (C): C 176.250 176.250 176.218 0.032 RESID 155 (C): CA 62.185 62.185 60.968 1.217 RESID 155 (C): CB 26.681 26.681 27.094 -0.413 RESID 155 (C): H 8.348 8.348 8.073 0.275 RESID 156 (R): N 119.140 119.140 119.656 -0.516 RESID 156 (R): HA 3.909 3.909 4.016 -0.107 RESID 156 (R): C 179.713 179.713 178.096 1.617 RESID 156 (R): CA 60.642 60.642 58.954 1.688 RESID 156 (R): CB 29.554 29.554 29.503 0.051 RESID 156 (R): H 8.750 8.750 7.591 1.159 RESID 157 (T): N 118.686 118.686 115.224 3.462 RESID 157 (T): HA 4.212 4.212 4.160 0.052 RESID 157 (T): C 175.633 175.633 176.117 -0.484 RESID 157 (T): CA 66.644 66.644 65.413 1.231 RESID 157 (T): CB 68.616 68.616 68.265 0.351 RESID 157 (T): H 8.262 8.262 7.512 0.750 RESID 158 (A): N 125.837 125.837 123.647 2.190 RESID 158 (A): C 181.302 181.302 179.551 1.751 RESID 158 (A): CA 55.429 55.429 54.718 0.711 RESID 158 (A): CB 16.778 16.778 18.253 -1.475 RESID 158 (A): H 7.578 7.578 7.504 0.074 RESID 159 (I): N 122.301 122.301 118.892 3.409 RESID 159 (I): HA 3.384 3.384 3.792 -0.408 RESID 159 (I): C 176.987 176.987 177.906 -0.919 RESID 159 (I): CA 66.971 66.971 64.509 2.462 RESID 159 (I): H 8.488 8.488 7.497 0.991 RESID 160 (A): N 122.204 122.204 122.881 -0.677 RESID 160 (A): CA 55.284 55.284 54.859 0.424 RESID 160 (A): CB 17.952 17.952 18.602 -0.650 RESID 160 (A): H 7.918 7.918 7.610 0.308 RESID 164 (R): HA 4.101 4.101 4.154 -0.053 RESID 164 (R): C 178.642 178.642 178.316 0.326 RESID 164 (R): CA 58.824 58.824 59.009 -0.185 RESID 164 (R): CB 30.200 30.200 30.286 -0.086 RESID 164 (R): H 7.960 7.960 7.585 0.375 RESID 165 (A): N 122.080 122.080 121.886 0.194 RESID 165 (A): HA 4.117 4.117 4.168 -0.051 RESID 165 (A): C 180.031 180.031 178.784 1.247 RESID 165 (A): CA 54.751 54.751 54.452 0.299 RESID 165 (A): CB 18.680 18.680 18.282 0.398 RESID 165 (A): H 7.642 7.642 7.536 0.106 RESID 166 (L): N 118.952 118.952 117.821 1.131 RESID 166 (L): CA 57.102 57.102 57.367 -0.265 RESID 166 (L): CB 42.559 42.559 42.220 0.339 RESID 166 (L): H 7.997 7.997 7.551 0.446 RESID 167 (E): HA 4.037 4.037 4.131 -0.094 RESID 167 (E): C 177.524 177.524 179.184 -1.660 RESID 167 (E): CA 58.378 58.378 58.736 -0.358 RESID 167 (E): CB 29.797 29.797 29.226 0.571 RESID 168 (R): N 117.043 117.043 118.256 -1.213 RESID 168 (R): HA 4.228 4.228 4.262 -0.034 RESID 168 (R): C 176.836 176.836 177.398 -0.562 RESID 168 (R): CA 57.002 57.002 57.270 -0.268 RESID 168 (R): CB 30.553 30.553 30.593 -0.041 RESID 168 (R): H 7.561 7.561 7.737 -0.176 RESID 169 (I): N 118.035 118.035 115.715 2.320 RESID 169 (I): HA 4.218 4.218 4.521 -0.303 RESID 169 (I): C 176.330 176.330 176.738 -0.408 RESID 169 (I): CA 61.797 61.797 60.235 1.562 RESID 169 (I): CB 38.625 38.625 37.154 1.472 RESID 169 (I): H 7.581 7.581 7.479 0.102 RESID 170 (T): N 116.777 116.777 115.945 0.832 RESID 170 (T): HA 4.284 4.284 4.002 0.282 RESID 170 (T): C 173.561 173.561 175.020 -1.459 RESID 170 (T): CA 62.181 62.181 64.587 -2.406 RESID 170 (T): CB 69.953 69.953 69.091 0.862 RESID 170 (T): H 7.915 7.915 7.855 0.060 N HA C CA CB H RESID 5 (L): -3.603 ----- ----- 1.053 -1.176 -0.611 RESID 6 (L): ----- ----- -0.642 0.203 0.281 ----- RESID 7 (L): -1.180 -0.134 -0.886 0.562 0.324 -0.163 RESID 8 (Q): -0.682 -0.137 0.347 -0.266 -0.338 -0.872 RESID 9 (S): -2.677 -0.050 -3.011 -0.774 0.091 0.466 RESID 10 (L): -0.632 ----- -1.310 0.241 -0.345 -0.116 RESID 11 (K): 1.268 -0.142 0.652 1.524 0.324 0.675 RESID 12 (T): -0.080 -0.045 0.669 -0.504 0.224 0.254 RESID 13 (R): 0.620 0.071 0.688 0.302 1.315 0.279 RESID 14 (V): 0.889 -0.161 0.029 0.822 -0.392 1.146 RESID 15 (A): 1.208 0.122 0.605 0.698 -0.375 0.212 RESID 16 (A): -0.573 -0.416 -2.356 0.126 -0.421 -0.173 RESID 17 (L): 1.231 0.173 0.209 -0.018 0.646 0.280 RESID 18 (H): -0.259 -0.003 0.985 0.236 -1.268 0.240 RESID 19 (T): 2.475 -0.052 -0.595 1.130 0.073 -0.077 RESID 20 (L): 0.758 -0.322 0.586 1.724 0.528 0.116 RESID 21 (I): 4.413 -0.591 0.133 1.705 -1.203 1.032 RESID 22 (G): -1.834 ----- ----- 1.691 ----- -0.490 RESID 23 (P): ----- 0.296 -0.909 -0.328 0.594 ----- RESID 24 (L): 1.360 0.473 0.155 -3.070 1.119 0.111 RESID 25 (A): 3.860 -0.588 -0.138 1.639 0.357 0.158 RESID 26 (S): -3.165 -0.190 -0.708 -1.071 0.085 0.107 RESID 27 (Q): 2.666 ----- ----- 2.635 -1.644 0.267 RESID 30 (F): ----- -0.067 -0.325 -1.792 2.641 ----- RESID 31 (S): 1.486 ----- ----- 3.062 -1.656 1.892 RESID 32 (P): ----- -0.194 0.258 1.205 0.089 ----- RESID 33 (R): -3.882 -0.200 0.538 0.020 -0.172 -0.430 RESID 34 (F): 0.259 -0.042 0.370 -0.275 -0.381 -0.405 RESID 35 (D): -0.095 -0.264 -0.899 -0.999 -1.038 -1.044 RESID 36 (R): 0.223 -0.977 -0.419 0.186 -0.576 -0.367 RESID 37 (Q): -2.330 -0.014 -0.489 -0.575 -0.931 -0.078 RESID 38 (L): -0.156 -0.401 -1.664 0.504 0.340 -0.587 RESID 39 (F): -2.917 -0.043 -0.187 -0.755 0.074 0.390 RESID 40 (A): 2.502 -0.367 4.210 1.678 0.105 2.868 RESID 41 (C): -0.678 -0.519 -0.229 0.491 -2.209 0.807 RESID 42 (R): -1.946 -0.012 2.022 -0.484 -0.814 -0.296 RESID 43 (G): 1.040 ----- -0.604 0.856 ----- -0.053 RESID 44 (A): -2.007 0.695 0.250 -0.724 2.669 0.155 RESID 45 (R): -4.049 0.268 2.187 -0.983 -0.685 0.595 RESID 46 (L): -1.094 -0.339 1.174 2.148 -0.752 0.379 RESID 47 (G): -3.078 ----- -0.104 -0.311 ----- 0.735 RESID 48 (D): 1.679 -0.048 0.501 -0.057 -0.397 -0.026 RESID 49 (Y): 1.588 -0.518 -0.456 0.909 -0.948 -0.061 RESID 50 (L): 0.034 -0.046 -0.982 0.258 -0.701 -0.554 RESID 51 (T): 1.303 -0.044 -0.704 -0.226 -0.055 0.219 RESID 52 (E): 1.252 -0.024 0.491 1.501 -0.852 -0.323 RESID 53 (A): 0.198 0.184 -0.318 0.316 -1.281 0.414 RESID 54 (E): -1.803 -0.171 0.940 0.723 -0.851 0.070 RESID 55 (E): 3.338 -0.243 0.278 0.867 -0.494 0.726 RESID 56 (S): 2.583 -0.482 0.559 0.415 0.599 1.323 RESID 57 (L): 0.798 -0.161 -0.527 1.318 -0.518 0.463 RESID 58 (T): 6.676 0.162 1.051 0.754 -0.482 0.341 RESID 59 (H): 1.050 ----- ----- -1.063 -0.015 0.553 RESID 61 (E): ----- -0.176 -0.086 1.047 0.003 ----- RESID 62 (A): -1.120 0.052 -0.071 0.790 -0.720 0.371 RESID 63 (A): -0.169 -0.172 0.502 1.255 -0.438 0.359 RESID 64 (V): 0.672 0.001 2.289 -0.142 -0.199 0.959 RESID 65 (N): 4.805 -0.114 0.716 0.174 -0.334 0.340 RESID 66 (Q): -0.478 0.040 0.261 -0.985 0.028 0.431 RESID 67 (G): 2.061 ----- 0.924 1.851 ----- 0.006 RESID 68 (D): -3.054 -0.053 -0.393 -1.970 -1.504 -0.201 RESID 69 (A): -1.257 -0.196 1.660 1.155 0.087 -0.592 RESID 70 (T): 0.968 -0.096 -0.053 -0.101 -0.148 -0.168 RESID 71 (R): 2.425 -0.357 -0.562 -0.203 0.581 -0.480 RESID 72 (V): -1.786 -0.456 -0.850 0.606 0.089 0.655 RESID 73 (A): -4.004 -0.149 0.700 0.396 -0.192 -0.237 RESID 74 (W): -1.926 -0.073 1.813 1.325 0.113 -0.303 RESID 75 (L): -0.784 0.311 0.656 1.021 1.871 1.203 RESID 76 (A): 0.072 -0.057 0.177 0.636 0.153 0.920 RESID 77 (E): 0.590 -0.120 -0.224 0.179 -0.158 -0.469 RESID 78 (R): 1.476 -0.209 -0.329 -0.484 -0.491 0.188 RESID 79 (L): -0.125 0.163 0.013 -0.014 -0.561 0.486 RESID 80 (A): -0.892 -0.190 0.415 1.077 -0.299 0.445 RESID 81 (A): -1.111 -0.243 1.240 0.658 -0.349 -0.059 RESID 82 (Q): 2.632 -0.448 0.310 1.186 -0.680 0.658 RESID 83 (I): -2.313 -0.134 -0.268 0.325 0.433 1.225 RESID 84 (E): -0.210 -0.058 -0.174 0.245 0.123 0.181 RESID 85 (A): -1.268 -0.048 1.557 0.511 0.108 0.419 RESID 86 (L): 0.826 -0.046 -1.119 0.933 0.660 0.260 RESID 87 (Q): 2.092 -0.307 0.439 0.700 -0.334 1.008 RESID 88 (R): -1.141 -0.102 0.650 0.350 -0.103 0.227 RESID 89 (E): 0.257 -0.010 0.785 -0.644 -0.173 0.049 RESID 90 (A): 0.224 -0.334 -1.461 -0.161 -0.314 0.674 RESID 91 (A): -1.318 -0.118 0.438 -0.240 -0.239 -0.044 RESID 92 (T): 1.650 -0.171 -0.584 0.530 0.493 -0.009 RESID 93 (A): 0.974 -0.216 0.142 -0.360 1.038 0.360 RESID 94 (T): 1.339 0.111 -0.192 -0.306 0.676 0.147 RESID 95 (L): 2.535 -0.170 -0.607 0.050 -0.096 0.443 RESID 96 (R): 3.560 ----- ----- -1.245 -0.246 0.264 RESID 97 (R): ----- -0.380 0.898 2.329 0.453 ----- RESID 98 (H): 3.945 -0.187 0.208 0.603 0.130 -0.189 RESID 99 (E): 2.139 -0.128 -0.488 -0.457 -0.280 0.194 RESID 100 (N): 2.622 -0.249 -1.012 -0.511 -0.687 -0.363 RESID 101 (A): 0.902 -0.182 -1.018 -0.397 0.151 -0.401 RESID 102 (H): -1.123 0.070 1.362 -0.937 0.535 -0.042 RESID 103 (L): 5.697 -0.059 ----- -0.701 0.930 0.214 RESID 104 (P): ----- -0.158 0.844 1.111 0.021 ----- RESID 105 (G): 1.976 ----- 1.950 0.738 ----- 1.049 RESID 106 (G): -2.415 ----- ----- 0.558 ----- -0.024 RESID 108 (L): ----- 0.017 0.306 0.178 1.190 ----- RESID 109 (H): -0.143 -0.179 1.439 0.641 0.666 0.235 RESID 110 (A): 1.163 -0.037 0.494 0.123 -0.603 0.123 RESID 111 (R): 0.952 0.130 -0.915 0.137 0.340 0.459 RESID 112 (L): -0.147 0.063 -0.858 -0.111 -0.561 0.105 RESID 113 (A): 0.468 ----- ----- 0.171 -0.702 -0.362 RESID 121 (R): ----- 0.017 0.732 0.417 0.117 ----- RESID 122 (L): 1.308 -0.113 0.307 0.283 0.989 1.100 RESID 123 (L): 1.152 -0.071 0.769 0.821 0.246 0.845 RESID 124 (A): -0.730 0.199 1.632 0.279 -0.166 0.266 RESID 125 (M): 1.794 0.102 -0.054 -0.087 1.532 0.337 RESID 126 (K): 3.463 -0.257 -1.565 1.001 0.791 1.181 RESID 127 (N): -0.839 ----- ----- 0.432 0.057 0.602 RESID 130 (E): ----- ----- 1.283 1.730 ----- ----- RESID 131 (Q): 1.389 -0.064 0.202 0.193 -0.899 0.299 RESID 132 (R): 0.796 ----- ----- 0.266 0.432 0.193 RESID 134 (A): ----- -0.071 0.052 -0.792 -0.327 ----- RESID 135 (E): -2.283 -0.127 -0.637 -0.088 0.902 -1.245 RESID 136 (R): -1.642 -0.117 -1.685 -0.374 0.803 0.306 RESID 137 (H): 3.436 -0.927 -0.201 -1.969 -1.341 0.589 RESID 138 (D): 2.217 0.045 ----- -0.617 1.181 -0.958 RESID 139 (P): ----- 0.230 1.392 0.186 0.381 ----- RESID 140 (Q): 1.955 -0.061 1.015 0.257 -0.445 -0.034 RESID 141 (L): 2.917 -0.280 0.300 0.532 1.402 0.225 RESID 142 (A): -1.652 -0.419 0.826 0.619 -0.738 -0.042 RESID 143 (R): -0.749 ----- ----- -0.252 ----- -0.296 RESID 144 (E): ----- ----- 0.424 0.737 ----- 0.272 RESID 145 (I): 1.138 -0.289 -0.043 1.360 -0.017 -0.052 RESID 146 (T): 0.472 0.010 0.524 0.724 0.592 0.412 RESID 147 (A): 0.174 ----- ----- 0.417 -0.141 0.285 RESID 149 (D): ----- 0.092 0.994 -1.336 -0.169 ----- RESID 150 (E): 1.090 -0.070 0.749 1.078 -0.458 0.323 RESID 151 (R): 0.451 -0.199 0.719 1.536 0.994 0.315 RESID 152 (L): 3.474 -0.292 0.695 0.078 0.205 1.229 RESID 153 (T): 5.676 -0.323 0.538 1.398 0.101 0.854 RESID 154 (R): -0.264 -0.331 0.394 0.935 ----- -0.386 RESID 155 (C): 3.660 -0.138 0.032 1.217 -0.413 0.275 RESID 156 (R): -0.516 -0.107 1.617 1.688 0.051 1.159 RESID 157 (T): 3.462 0.052 -0.484 1.231 0.351 0.750 RESID 158 (A): 2.190 ----- 1.751 0.711 -1.475 0.074 RESID 159 (I): 3.409 -0.408 -0.919 2.462 ----- 0.991 RESID 160 (A): -0.677 ----- ----- 0.424 -0.650 0.308 RESID 164 (R): ----- -0.053 0.326 -0.185 -0.086 0.375 RESID 165 (A): 0.194 -0.051 1.247 0.299 0.398 0.106 RESID 166 (L): 1.131 ----- ----- -0.265 0.339 0.446 RESID 167 (E): ----- -0.094 -1.660 -0.358 0.571 ----- RESID 168 (R): -1.213 -0.034 -0.562 -0.268 -0.041 -0.176 RESID 169 (I): 2.320 -0.303 -0.408 1.562 1.472 0.102 RESID 170 (T): 0.832 0.282 -1.459 -2.406 0.862 0.060 DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 132 Average Difference: -0.529 +/- 2.071 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 136 Average Difference: 0.107 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 133 Average Difference: -0.180 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 149 Average Difference: -0.337 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 0.767 ppm Count: 138 Average Difference: 0.021 +/- 0.769 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 134 Average Difference: -0.241 +/- 0.559 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.452 -0.100 RESID 4 (P): C 177.939 177.939 176.289 1.650 RESID 4 (P): CA 64.407 64.407 62.821 1.587 RESID 4 (P): CB 31.729 31.729 32.218 -0.489 RESID 5 (L): N 121.414 121.414 124.996 -3.582 RESID 5 (L): CA 56.929 56.929 56.024 0.905 RESID 5 (L): CB 41.653 41.653 42.776 -1.123 RESID 5 (L): H 7.873 7.873 8.482 -0.609 RESID 6 (L): C 178.392 178.392 179.089 -0.697 RESID 6 (L): CA 57.486 57.486 57.562 -0.076 RESID 6 (L): CB 42.246 42.246 40.877 1.369 RESID 7 (L): N 118.853 118.853 120.623 -1.770 RESID 7 (L): HA 3.943 3.943 4.219 -0.276 RESID 7 (L): C 178.010 178.010 179.579 -1.569 RESID 7 (L): CA 58.239 58.239 57.682 0.557 RESID 7 (L): CB 41.849 41.849 40.533 1.316 RESID 7 (L): H 7.899 7.899 8.200 -0.301 RESID 8 (Q): N 117.538 117.538 118.342 -0.804 RESID 8 (Q): HA 3.942 3.942 4.111 -0.169 RESID 8 (Q): C 178.603 178.603 178.458 0.145 RESID 8 (Q): CA 59.298 59.298 59.891 -0.593 RESID 8 (Q): CB 28.369 28.369 28.739 -0.371 RESID 8 (Q): H 8.011 8.011 8.896 -0.885 RESID 9 (S): N 114.297 114.297 116.650 -2.353 RESID 9 (S): HA 4.232 4.232 4.271 -0.039 RESID 9 (S): C 173.615 173.615 176.476 -2.861 RESID 9 (S): CA 61.259 61.259 62.295 -1.036 RESID 9 (S): CB 62.889 62.889 62.894 -0.005 RESID 9 (S): H 8.100 8.100 7.713 0.387 RESID 10 (L): N 121.752 121.752 122.327 -0.575 RESID 10 (L): C 177.475 177.475 178.819 -1.344 RESID 10 (L): CA 58.483 58.483 58.047 0.436 RESID 10 (L): CB 41.438 41.438 41.403 0.035 RESID 10 (L): H 7.996 7.996 8.025 -0.029 RESID 11 (K): N 119.475 119.475 118.443 1.032 RESID 11 (K): HA 3.913 3.913 4.109 -0.196 RESID 11 (K): C 179.915 179.915 179.219 0.696 RESID 11 (K): CA 60.776 60.776 59.335 1.441 RESID 11 (K): CB 32.481 32.481 32.250 0.231 RESID 11 (K): H 8.621 8.621 8.052 0.569 RESID 12 (T): N 115.770 115.770 116.026 -0.256 RESID 12 (T): HA 3.981 3.981 4.070 -0.089 RESID 12 (T): C 177.131 177.131 176.458 0.673 RESID 12 (T): CA 66.418 66.418 66.919 -0.501 RESID 12 (T): CB 68.863 68.863 68.511 0.352 RESID 12 (T): H 8.068 8.068 7.873 0.195 RESID 13 (R): N 122.076 122.076 121.475 0.601 RESID 13 (R): HA 4.128 4.128 4.066 0.062 RESID 13 (R): C 179.627 179.627 178.790 0.837 RESID 13 (R): CA 59.681 59.681 59.459 0.222 RESID 13 (R): CB 31.366 31.366 30.056 1.310 RESID 13 (R): H 7.998 7.998 7.806 0.192 RESID 14 (V): N 120.800 120.800 119.865 0.935 RESID 14 (V): HA 3.579 3.579 3.770 -0.191 RESID 14 (V): C 177.399 177.399 177.357 0.042 RESID 14 (V): CA 67.328 67.328 66.508 0.820 RESID 14 (V): CB 31.290 31.290 31.796 -0.506 RESID 14 (V): H 8.534 8.534 7.416 1.118 RESID 15 (A): N 122.924 122.924 121.545 1.379 RESID 15 (A): HA 4.191 4.191 4.087 0.104 RESID 15 (A): C 179.766 179.766 179.021 0.745 RESID 15 (A): CA 55.406 55.406 54.630 0.775 RESID 15 (A): CB 17.798 17.798 18.225 -0.427 RESID 15 (A): H 7.970 7.970 7.765 0.205 RESID 16 (A): N 121.404 121.404 121.637 -0.233 RESID 16 (A): HA 3.910 3.910 4.163 -0.253 RESID 16 (A): C 177.533 177.533 179.451 -1.918 RESID 16 (A): CA 54.718 54.718 54.735 -0.017 RESID 16 (A): CB 18.066 18.066 18.584 -0.518 RESID 16 (A): H 8.038 8.038 8.114 -0.076 RESID 17 (L): N 120.033 120.033 117.740 2.293 RESID 17 (L): HA 4.064 4.064 3.933 0.131 RESID 17 (L): C 178.705 178.705 178.790 -0.085 RESID 17 (L): CA 57.493 57.493 57.304 0.189 RESID 17 (L): CB 42.607 42.607 41.847 0.760 RESID 17 (L): H 7.951 7.951 7.582 0.369 RESID 18 (H): N 118.009 118.009 118.568 -0.559 RESID 18 (H): HA 4.014 4.014 4.133 -0.119 RESID 18 (H): C 177.934 177.934 176.743 1.191 RESID 18 (H): CA 60.325 60.325 60.031 0.294 RESID 18 (H): CB 28.703 28.703 30.083 -1.380 RESID 18 (H): H 8.339 8.339 7.868 0.471 RESID 19 (T): N 114.200 114.200 111.605 2.595 RESID 19 (T): HA 4.032 4.032 4.066 -0.034 RESID 19 (T): C 175.507 175.507 176.023 -0.516 RESID 19 (T): CA 65.558 65.558 63.872 1.686 RESID 19 (T): CB 68.853 68.853 68.955 -0.102 RESID 19 (T): H 7.667 7.667 7.656 0.011 RESID 20 (L): N 121.500 121.500 120.844 0.656 RESID 20 (L): HA 4.135 4.135 4.363 -0.228 RESID 20 (L): C 177.597 177.597 176.891 0.706 RESID 20 (L): CA 57.326 57.326 55.936 1.390 RESID 20 (L): CB 43.485 43.485 42.585 0.900 RESID 20 (L): H 7.550 7.550 7.241 0.309 RESID 21 (I): N 114.410 114.410 116.246 -1.836 RESID 21 (I): HA 3.837 3.837 4.181 -0.344 RESID 21 (I): C 176.555 176.555 177.002 -0.447 RESID 21 (I): CA 61.401 61.401 61.383 0.019 RESID 21 (I): CB 36.924 36.924 39.189 -2.265 RESID 21 (I): H 8.381 8.381 7.421 0.960 RESID 22 (G): N 108.631 108.631 110.739 -2.108 RESID 22 (G): CA 48.174 48.174 48.194 -0.021 RESID 22 (G): H 7.671 7.671 7.829 -0.158 RESID 23 (P): HA 4.427 4.427 4.338 0.089 RESID 23 (P): C 177.167 177.167 177.906 -0.739 RESID 23 (P): CA 64.692 64.692 64.587 0.105 RESID 23 (P): CB 32.179 32.179 31.445 0.734 RESID 24 (L): N 117.331 117.331 119.235 -1.904 RESID 24 (L): HA 4.428 4.428 4.158 0.270 RESID 24 (L): C 178.065 178.065 178.720 -0.655 RESID 24 (L): CA 54.289 54.289 58.292 -4.003 RESID 24 (L): CB 42.787 42.787 41.626 1.161 RESID 24 (L): H 7.894 7.894 7.682 0.212 RESID 25 (A): N 121.648 121.648 119.560 2.088 RESID 25 (A): HA 3.642 3.642 4.212 -0.570 RESID 25 (A): C 178.615 178.615 179.286 -0.671 RESID 25 (A): CA 55.294 55.294 53.950 1.344 RESID 25 (A): CB 19.113 19.113 18.297 0.816 RESID 25 (A): H 7.586 7.586 7.757 -0.171 RESID 26 (S): N 109.404 109.404 113.996 -4.592 RESID 26 (S): HA 4.204 4.204 4.344 -0.140 RESID 26 (S): C 174.433 174.433 175.923 -1.490 RESID 26 (S): CA 58.969 58.969 61.261 -2.292 RESID 26 (S): CB 63.568 63.568 63.347 0.221 RESID 26 (S): H 8.090 8.090 8.446 -0.356 RESID 27 (Q): N 122.159 122.159 118.572 3.587 RESID 27 (Q): CA 57.101 57.101 55.641 1.460 RESID 27 (Q): CB 29.625 29.625 29.889 -0.264 RESID 27 (Q): H 7.889 7.889 7.637 0.252 RESID 30 (F): HA 4.581 4.581 4.685 -0.104 RESID 30 (F): C 175.397 175.397 175.074 0.323 RESID 30 (F): CA 55.975 55.975 57.670 -1.695 RESID 30 (F): CB 41.477 41.477 40.737 0.740 RESID 31 (S): N 122.483 122.483 122.587 -0.104 RESID 31 (S): CA 58.044 58.044 56.012 2.032 RESID 31 (S): CB 62.334 62.334 63.675 -1.341 RESID 31 (S): H 10.332 10.332 8.363 1.969 RESID 32 (P): HA 4.427 4.427 4.443 -0.016 RESID 32 (P): C 177.165 177.165 177.374 -0.209 RESID 32 (P): CA 64.391 64.391 63.909 0.482 RESID 32 (P): CB 32.073 32.073 32.204 -0.131 RESID 33 (R): N 114.830 114.830 118.450 -3.620 RESID 33 (R): HA 4.298 4.298 4.452 -0.154 RESID 33 (R): C 175.978 175.978 175.514 0.464 RESID 33 (R): CA 55.219 55.219 55.007 0.212 RESID 33 (R): CB 30.192 30.192 29.705 0.487 RESID 33 (R): H 7.627 7.627 8.027 -0.400 RESID 34 (F): N 121.713 121.713 121.697 0.016 RESID 34 (F): HA 4.373 4.373 4.338 0.035 RESID 34 (F): C 175.522 175.522 174.971 0.551 RESID 34 (F): CA 58.188 58.188 58.411 -0.223 RESID 34 (F): CB 39.252 39.252 39.437 -0.185 RESID 34 (F): H 7.435 7.435 7.958 -0.523 RESID 35 (D): N 128.517 128.517 128.572 -0.055 RESID 35 (D): HA 4.542 4.542 4.879 -0.337 RESID 35 (D): C 175.542 175.542 176.296 -0.754 RESID 35 (D): CA 53.301 53.301 53.923 -0.622 RESID 35 (D): CB 39.897 39.897 41.609 -1.712 RESID 35 (D): H 7.716 7.716 8.652 -0.936 RESID 36 (R): N 123.319 123.319 123.286 0.033 RESID 36 (R): HA 3.591 3.591 4.549 -0.958 RESID 36 (R): C 177.713 177.713 177.906 -0.193 RESID 36 (R): CA 58.393 58.393 57.439 0.954 RESID 36 (R): CB 30.127 30.127 30.689 -0.561 RESID 36 (R): H 7.986 7.986 8.622 -0.636 RESID 37 (Q): N 115.995 115.995 118.421 -2.426 RESID 37 (Q): HA 4.216 4.216 4.217 -0.001 RESID 37 (Q): C 176.758 176.758 177.210 -0.452 RESID 37 (Q): CA 57.449 57.449 58.088 -0.639 RESID 37 (Q): CB 27.855 27.855 28.846 -0.991 RESID 37 (Q): H 8.404 8.404 8.407 -0.003 RESID 38 (L): N 118.578 118.578 118.808 -0.230 RESID 38 (L): HA 3.877 3.877 4.317 -0.440 RESID 38 (L): C 174.588 174.588 176.452 -1.864 RESID 38 (L): CA 55.229 55.229 54.741 0.488 RESID 38 (L): CB 42.962 42.962 42.821 0.141 RESID 38 (L): H 7.200 7.200 7.922 -0.722 RESID 39 (F): N 116.297 116.297 118.491 -2.194 RESID 39 (F): HA 4.654 4.654 4.562 0.092 RESID 39 (F): C 174.819 174.819 174.840 -0.021 RESID 39 (F): CA 56.468 56.468 57.357 -0.889 RESID 39 (F): CB 42.167 42.167 42.025 0.142 RESID 39 (F): H 7.643 7.643 7.243 0.400 RESID 40 (A): N 129.265 129.265 127.945 1.320 RESID 40 (A): HA 4.362 4.362 4.603 -0.241 RESID 40 (A): C 179.902 179.902 176.261 3.641 RESID 40 (A): CA 53.050 53.050 51.466 1.584 RESID 40 (A): CB 19.621 19.621 18.545 1.076 RESID 40 (A): H 11.522 11.522 8.595 2.927 RESID 41 (C): N 119.133 119.133 119.924 -0.791 RESID 41 (C): HA 4.157 4.157 4.444 -0.287 RESID 41 (C): C 174.235 174.235 175.218 -0.983 RESID 41 (C): CA 58.841 58.841 59.193 -0.352 RESID 41 (C): CB 28.192 28.192 29.090 -0.898 RESID 41 (C): H 9.485 9.485 8.322 1.163 RESID 42 (R): N 122.708 122.708 121.340 1.368 RESID 42 (R): HA 4.452 4.452 4.428 0.024 RESID 42 (R): C 177.110 177.110 175.984 1.126 RESID 42 (R): CA 55.230 55.230 56.273 -1.044 RESID 42 (R): CB 29.559 29.559 30.449 -0.890 RESID 42 (R): H 8.436 8.436 8.716 -0.280 RESID 43 (G): N 108.436 108.436 108.994 -0.558 RESID 43 (G): C 173.531 173.531 174.474 -0.943 RESID 43 (G): CA 45.512 45.512 45.256 0.256 RESID 43 (G): H 7.740 7.740 8.400 -0.660 RESID 44 (A): N 122.462 122.462 124.463 -2.001 RESID 44 (A): HA 4.518 4.518 4.305 0.213 RESID 44 (A): C 176.735 176.735 175.858 0.877 RESID 44 (A): CA 52.442 52.442 52.093 0.349 RESID 44 (A): CB 20.752 20.752 20.834 -0.082 RESID 44 (A): H 8.401 8.401 8.602 -0.201 RESID 45 (R): N 114.663 114.663 117.463 -2.800 RESID 45 (R): HA 4.981 4.981 5.041 -0.060 RESID 45 (R): C 177.959 177.959 177.191 0.768 RESID 45 (R): CA 53.884 53.884 54.410 -0.526 RESID 45 (R): CB 32.076 32.076 32.629 -0.553 RESID 45 (R): H 8.016 8.016 7.822 0.194 RESID 46 (L): N 124.360 124.360 124.673 -0.313 RESID 46 (L): HA 4.051 4.051 4.250 -0.199 RESID 46 (L): C 179.163 179.163 177.784 1.379 RESID 46 (L): CA 58.823 58.823 56.393 2.430 RESID 46 (L): CB 41.630 41.630 42.354 -0.724 RESID 46 (L): H 8.934 8.934 8.851 0.083 RESID 47 (G): N 103.202 103.202 106.022 -2.820 RESID 47 (G): C 175.652 175.652 175.920 -0.268 RESID 47 (G): CA 46.941 46.941 47.215 -0.274 RESID 47 (G): H 9.370 9.370 8.527 0.843 RESID 48 (D): N 121.215 121.215 121.355 -0.140 RESID 48 (D): HA 4.353 4.353 4.582 -0.229 RESID 48 (D): C 178.160 178.160 178.293 -0.133 RESID 48 (D): CA 57.534 57.534 57.037 0.497 RESID 48 (D): CB 40.579 40.579 41.243 -0.664 RESID 48 (D): H 7.664 7.664 8.000 -0.336 RESID 49 (Y): N 120.041 120.041 119.629 0.412 RESID 49 (Y): HA 3.953 3.953 4.392 -0.439 RESID 49 (Y): C 177.558 177.558 178.159 -0.601 RESID 49 (Y): CA 60.713 60.713 60.925 -0.212 RESID 49 (Y): CB 37.613 37.613 38.528 -0.915 RESID 49 (Y): H 7.226 7.226 7.344 -0.118 RESID 50 (L): N 120.180 120.180 120.121 0.059 RESID 50 (L): HA 4.077 4.077 4.135 -0.058 RESID 50 (L): C 177.830 177.830 178.906 -1.076 RESID 50 (L): CA 58.139 58.139 57.883 0.256 RESID 50 (L): CB 41.229 41.229 42.028 -0.799 RESID 50 (L): H 7.456 7.456 8.176 -0.720 RESID 51 (T): N 115.985 115.985 114.645 1.340 RESID 51 (T): HA 3.961 3.961 4.239 -0.278 RESID 51 (T): C 176.085 176.085 176.740 -0.655 RESID 51 (T): CA 66.997 66.997 66.364 0.633 RESID 51 (T): CB 68.571 68.571 68.535 0.036 RESID 51 (T): H 8.048 8.048 7.919 0.129 RESID 52 (E): N 121.979 121.979 120.542 1.437 RESID 52 (E): HA 4.183 4.183 4.197 -0.014 RESID 52 (E): C 178.558 178.558 178.143 0.415 RESID 52 (E): CA 60.443 60.443 58.920 1.523 RESID 52 (E): CB 28.770 28.770 29.555 -0.785 RESID 52 (E): H 7.467 7.467 7.845 -0.378 RESID 53 (A): N 123.055 123.055 122.841 0.214 RESID 53 (A): HA 4.332 4.332 4.142 0.190 RESID 53 (A): C 179.511 179.511 179.787 -0.276 RESID 53 (A): CA 55.429 55.429 55.102 0.327 RESID 53 (A): CB 17.029 17.029 18.241 -1.212 RESID 53 (A): H 8.063 8.063 7.645 0.418 RESID 54 (E): N 116.721 116.721 118.842 -2.121 RESID 54 (E): HA 3.898 3.898 4.031 -0.133 RESID 54 (E): C 180.024 180.024 179.162 0.862 RESID 54 (E): CA 60.324 60.324 59.536 0.788 RESID 54 (E): CB 28.967 28.967 29.709 -0.742 RESID 54 (E): H 8.396 8.396 8.319 0.077 RESID 55 (E): N 122.383 122.383 118.766 3.617 RESID 55 (E): HA 4.024 4.024 4.263 -0.239 RESID 55 (E): C 179.390 179.390 179.136 0.254 RESID 55 (E): CA 59.609 59.609 58.614 0.996 RESID 55 (E): CB 29.203 29.203 29.675 -0.472 RESID 55 (E): H 8.509 8.509 7.776 0.733 RESID 56 (S): N 118.392 118.392 115.746 2.646 RESID 56 (S): HA 3.806 3.806 4.243 -0.437 RESID 56 (S): C 176.327 176.327 175.848 0.479 RESID 56 (S): CA 62.239 62.239 61.871 0.367 RESID 56 (S): CB 63.549 63.549 63.056 0.493 RESID 56 (S): H 8.920 8.920 7.582 1.338 RESID 57 (L): N 122.726 122.726 122.124 0.602 RESID 57 (L): HA 4.069 4.069 4.178 -0.109 RESID 57 (L): C 178.015 178.015 178.128 -0.113 RESID 57 (L): CA 58.403 58.403 57.723 0.680 RESID 57 (L): CB 40.841 40.841 42.019 -1.178 RESID 57 (L): H 7.990 7.990 7.444 0.546 RESID 58 (T): N 117.384 117.384 112.489 4.895 RESID 58 (T): HA 4.237 4.237 4.108 0.129 RESID 58 (T): C 177.853 177.853 176.672 1.181 RESID 58 (T): CA 66.700 66.700 65.853 0.847 RESID 58 (T): CB 68.472 68.472 68.312 0.160 RESID 58 (T): H 8.036 8.036 7.753 0.283 RESID 59 (H): N 121.598 121.598 120.965 0.633 RESID 59 (H): CA 58.257 58.257 59.286 -1.029 RESID 59 (H): CB 30.241 30.241 30.138 0.103 RESID 59 (H): H 8.306 8.306 7.702 0.604 RESID 61 (E): HA 3.731 3.731 3.979 -0.248 RESID 61 (E): C 178.397 178.397 178.601 -0.204 RESID 61 (E): CA 60.559 60.559 59.632 0.927 RESID 61 (E): CB 29.474 29.474 29.446 0.028 RESID 62 (A): N 120.523 120.523 121.593 -1.070 RESID 62 (A): HA 4.206 4.206 3.984 0.222 RESID 62 (A): C 178.841 178.841 178.940 -0.099 RESID 62 (A): CA 55.461 55.461 54.827 0.634 RESID 62 (A): CB 17.776 17.776 18.398 -0.622 RESID 62 (A): H 7.727 7.727 7.445 0.282 RESID 63 (A): N 120.024 120.024 119.808 0.216 RESID 63 (A): HA 4.182 4.182 4.023 0.159 RESID 63 (A): C 179.925 179.925 179.431 0.494 RESID 63 (A): CA 55.331 55.331 54.417 0.914 RESID 63 (A): CB 18.250 18.250 18.637 -0.386 RESID 63 (A): H 7.834 7.834 7.467 0.367 RESID 64 (V): N 119.517 119.517 118.489 1.028 RESID 64 (V): HA 3.517 3.517 3.555 -0.038 RESID 64 (V): C 179.711 179.711 177.405 2.306 RESID 64 (V): CA 66.214 66.214 66.437 -0.223 RESID 64 (V): CB 31.623 31.623 31.691 -0.068 RESID 64 (V): H 8.505 8.505 7.417 1.088 RESID 65 (N): N 119.510 119.510 116.627 2.883 RESID 65 (N): HA 4.443 4.443 4.489 -0.046 RESID 65 (N): C 177.042 177.042 177.072 -0.030 RESID 65 (N): CA 55.956 55.956 55.327 0.629 RESID 65 (N): CB 38.308 38.308 38.405 -0.097 RESID 65 (N): H 8.104 8.104 7.687 0.417 RESID 66 (Q): N 116.880 116.880 117.957 -1.077 RESID 66 (Q): HA 4.247 4.247 4.357 -0.110 RESID 66 (Q): C 176.836 176.836 176.763 0.073 RESID 66 (Q): CA 56.373 56.373 56.969 -0.597 RESID 66 (Q): CB 29.380 29.380 29.821 -0.441 RESID 66 (Q): H 7.936 7.936 7.824 0.112 RESID 67 (G): N 108.555 108.555 107.577 0.978 RESID 67 (G): C 174.530 174.530 173.763 0.767 RESID 67 (G): CA 46.264 46.264 44.490 1.774 RESID 67 (G): H 7.878 7.878 7.773 0.105 RESID 68 (D): N 119.205 119.205 122.418 -3.213 RESID 68 (D): HA 4.768 4.768 4.820 -0.052 RESID 68 (D): C 175.429 175.429 175.780 -0.351 RESID 68 (D): CA 52.329 52.329 54.333 -2.004 RESID 68 (D): CB 40.169 40.169 41.661 -1.492 RESID 68 (D): H 7.719 7.719 7.726 -0.007 RESID 69 (A): N 127.348 127.348 128.237 -0.889 RESID 69 (A): HA 3.926 3.926 4.117 -0.191 RESID 69 (A): C 180.433 180.433 178.728 1.705 RESID 69 (A): CA 55.674 55.674 54.502 1.172 RESID 69 (A): CB 19.046 19.046 19.012 0.034 RESID 69 (A): H 8.192 8.192 8.745 -0.553 RESID 70 (T): N 114.481 114.481 112.572 1.909 RESID 70 (T): HA 4.002 4.002 4.090 -0.088 RESID 70 (T): C 176.469 176.469 176.547 -0.078 RESID 70 (T): CA 66.005 66.005 65.151 0.854 RESID 70 (T): CB 68.600 68.600 68.794 -0.194 RESID 70 (T): H 8.411 8.411 8.528 -0.117 RESID 71 (R): N 123.465 123.465 120.538 2.927 RESID 71 (R): HA 4.146 4.146 4.474 -0.328 RESID 71 (R): C 178.134 178.134 178.598 -0.464 RESID 71 (R): CA 58.685 58.685 59.006 -0.321 RESID 71 (R): CB 30.608 30.608 30.232 0.376 RESID 71 (R): H 7.479 7.479 7.852 -0.373 RESID 72 (V): N 118.464 118.464 120.481 -2.017 RESID 72 (V): HA 3.317 3.317 3.757 -0.440 RESID 72 (V): C 176.705 176.705 177.534 -0.829 RESID 72 (V): CA 67.074 67.074 66.562 0.512 RESID 72 (V): CB 31.990 31.990 31.870 0.120 RESID 72 (V): H 8.226 8.226 7.617 0.609 RESID 73 (A): N 118.705 118.705 122.581 -3.876 RESID 73 (A): HA 4.004 4.004 4.149 -0.145 RESID 73 (A): C 180.225 180.225 179.477 0.748 RESID 73 (A): CA 55.396 55.396 55.017 0.379 RESID 73 (A): CB 18.051 18.051 18.244 -0.193 RESID 73 (A): H 7.569 7.569 7.774 -0.205 RESID 74 (W): N 117.992 117.992 120.433 -2.441 RESID 74 (W): HA 4.290 4.290 4.377 -0.087 RESID 74 (W): C 179.152 179.152 177.620 1.532 RESID 74 (W): CA 61.147 61.147 59.513 1.634 RESID 74 (W): CB 29.408 29.408 29.218 0.190 RESID 74 (W): H 7.698 7.698 8.015 -0.318 RESID 75 (L): N 120.018 120.018 121.141 -1.123 RESID 75 (L): HA 3.802 3.802 3.442 0.360 RESID 75 (L): C 179.167 179.167 178.499 0.668 RESID 75 (L): CA 57.770 57.770 57.467 0.303 RESID 75 (L): CB 43.478 43.478 41.786 1.692 RESID 75 (L): H 8.701 8.701 7.578 1.123 RESID 76 (A): N 121.674 121.674 121.156 0.518 RESID 76 (A): HA 3.849 3.849 3.922 -0.073 RESID 76 (A): C 179.966 179.966 179.801 0.165 RESID 76 (A): CA 55.837 55.837 55.036 0.801 RESID 76 (A): CB 18.139 18.139 18.003 0.136 RESID 76 (A): H 8.918 8.918 7.918 1.000 RESID 77 (E): N 118.509 118.509 118.155 0.354 RESID 77 (E): HA 3.909 3.909 4.016 -0.107 RESID 77 (E): C 178.967 178.967 179.227 -0.260 RESID 77 (E): CA 59.363 59.363 59.238 0.125 RESID 77 (E): CB 29.436 29.436 29.592 -0.156 RESID 77 (E): H 7.495 7.495 8.051 -0.556 RESID 78 (R): N 121.040 121.040 119.210 1.830 RESID 78 (R): HA 3.796 3.796 4.005 -0.209 RESID 78 (R): C 178.108 178.108 178.337 -0.229 RESID 78 (R): CA 58.581 58.581 58.966 -0.385 RESID 78 (R): CB 29.491 29.491 29.989 -0.498 RESID 78 (R): H 7.709 7.709 7.644 0.065 RESID 79 (L): N 119.560 119.560 120.078 -0.518 RESID 79 (L): HA 4.253 4.253 4.084 0.169 RESID 79 (L): C 178.451 178.451 178.263 0.188 RESID 79 (L): CA 57.432 57.432 57.623 -0.191 RESID 79 (L): CB 41.446 41.446 42.013 -0.567 RESID 79 (L): H 8.562 8.562 7.833 0.729 RESID 80 (A): N 120.047 120.047 120.595 -0.548 RESID 80 (A): HA 3.822 3.822 4.006 -0.184 RESID 80 (A): C 179.778 179.778 179.389 0.389 RESID 80 (A): CA 56.013 56.013 54.900 1.113 RESID 80 (A): CB 17.750 17.750 18.075 -0.325 RESID 80 (A): H 8.073 8.073 7.596 0.477 RESID 81 (A): N 119.605 119.605 120.683 -1.078 RESID 81 (A): HA 4.121 4.121 4.337 -0.216 RESID 81 (A): C 180.969 180.969 179.707 1.262 RESID 81 (A): CA 55.027 55.027 54.370 0.657 RESID 81 (A): CB 18.265 18.265 18.601 -0.336 RESID 81 (A): H 7.517 7.517 7.566 -0.049 RESID 82 (Q): N 120.268 120.268 117.601 2.667 RESID 82 (Q): HA 3.577 3.577 4.041 -0.464 RESID 82 (Q): C 178.713 178.713 178.402 0.311 RESID 82 (Q): CA 59.724 59.724 58.516 1.208 RESID 82 (Q): CB 28.109 28.109 28.795 -0.686 RESID 82 (Q): H 8.290 8.290 7.641 0.649 RESID 83 (I): N 118.450 118.450 120.735 -2.285 RESID 83 (I): HA 3.541 3.541 3.718 -0.177 RESID 83 (I): C 177.811 177.811 178.173 -0.362 RESID 83 (I): CA 65.755 65.755 65.251 0.504 RESID 83 (I): CB 38.379 38.379 38.023 0.357 RESID 83 (I): H 8.779 8.779 7.499 1.280 RESID 84 (E): N 118.709 118.709 118.900 -0.191 RESID 84 (E): HA 3.953 3.953 4.014 -0.061 RESID 84 (E): C 178.940 178.940 179.100 -0.160 RESID 84 (E): CA 59.557 59.557 59.300 0.257 RESID 84 (E): CB 29.321 29.321 29.214 0.107 RESID 84 (E): H 7.885 7.885 7.698 0.187 RESID 85 (A): N 120.392 120.392 121.961 -1.569 RESID 85 (A): HA 4.156 4.156 4.191 -0.035 RESID 85 (A): C 181.291 181.291 179.503 1.788 RESID 85 (A): CA 55.262 55.262 54.710 0.552 RESID 85 (A): CB 18.839 18.839 18.936 -0.097 RESID 85 (A): H 8.013 8.013 7.571 0.442 RESID 86 (L): N 118.589 118.589 118.431 0.158 RESID 86 (L): HA 4.051 4.051 4.209 -0.158 RESID 86 (L): C 178.323 178.323 179.379 -1.056 RESID 86 (L): CA 58.121 58.121 57.283 0.838 RESID 86 (L): CB 42.757 42.757 41.710 1.047 RESID 86 (L): H 8.266 8.266 8.043 0.223 RESID 87 (Q): N 119.915 119.915 117.961 1.954 RESID 87 (Q): HA 3.716 3.716 4.000 -0.284 RESID 87 (Q): C 178.971 178.971 178.652 0.319 RESID 87 (Q): CA 59.810 59.810 59.140 0.670 RESID 87 (Q): CB 28.316 28.316 28.560 -0.244 RESID 87 (Q): H 8.933 8.933 7.792 1.141 RESID 88 (R): N 118.312 118.312 119.561 -1.249 RESID 88 (R): HA 4.058 4.058 4.142 -0.084 RESID 88 (R): C 179.306 179.306 178.599 0.707 RESID 88 (R): CA 59.434 59.434 58.993 0.441 RESID 88 (R): CB 30.288 30.288 30.394 -0.106 RESID 88 (R): H 7.975 7.975 7.747 0.228 RESID 89 (E): N 119.678 119.678 119.174 0.504 RESID 89 (E): HA 4.180 4.180 4.186 -0.006 RESID 89 (E): C 178.781 178.781 177.895 0.886 RESID 89 (E): CA 58.180 58.180 58.754 -0.574 RESID 89 (E): CB 29.526 29.526 29.689 -0.163 RESID 89 (E): H 7.729 7.729 7.656 0.073 RESID 90 (A): N 121.010 121.010 120.539 0.471 RESID 90 (A): HA 3.918 3.918 4.240 -0.322 RESID 90 (A): C 177.601 177.601 178.617 -1.016 RESID 90 (A): CA 54.499 54.499 54.367 0.132 RESID 90 (A): CB 18.320 18.320 18.928 -0.608 RESID 90 (A): H 8.294 8.294 7.632 0.662 RESID 91 (A): N 119.888 119.888 120.297 -0.409 RESID 91 (A): HA 4.167 4.167 4.146 0.021 RESID 91 (A): C 179.459 179.459 179.544 -0.085 RESID 91 (A): CA 54.453 54.453 54.938 -0.485 RESID 91 (A): CB 18.452 18.452 18.284 0.168 RESID 91 (A): H 7.809 7.809 7.715 0.094 RESID 92 (T): N 112.361 112.361 111.699 0.662 RESID 92 (T): HA 4.079 4.079 4.186 -0.107 RESID 92 (T): C 175.581 175.581 175.869 -0.288 RESID 92 (T): CA 64.462 64.462 64.452 0.010 RESID 92 (T): CB 69.311 69.311 68.667 0.644 RESID 92 (T): H 7.746 7.746 7.796 -0.050 RESID 93 (A): N 124.435 124.435 124.675 -0.240 RESID 93 (A): HA 4.160 4.160 4.406 -0.246 RESID 93 (A): C 178.916 178.916 179.178 -0.262 RESID 93 (A): CA 54.192 54.192 54.505 -0.313 RESID 93 (A): CB 19.195 19.195 18.216 0.979 RESID 93 (A): H 8.014 8.014 7.833 0.181 RESID 94 (T): N 111.825 111.825 113.436 -1.611 RESID 94 (T): HA 4.081 4.081 3.744 0.337 RESID 94 (T): C 175.073 175.073 175.977 -0.904 RESID 94 (T): CA 63.792 63.792 64.783 -0.991 RESID 94 (T): CB 69.500 69.500 68.269 1.230 RESID 94 (T): H 7.831 7.831 7.660 0.171 RESID 95 (L): N 122.996 122.996 120.277 2.719 RESID 95 (L): HA 4.220 4.220 4.045 0.175 RESID 95 (L): C 177.650 177.650 178.878 -1.228 RESID 95 (L): CA 56.214 56.214 56.756 -0.542 RESID 95 (L): CB 42.163 42.163 40.903 1.260 RESID 95 (L): H 7.725 7.725 7.449 0.276 RESID 96 (R): N 119.935 119.935 116.959 2.976 RESID 96 (R): CA 56.498 56.498 58.917 -2.419 RESID 96 (R): CB 30.354 30.354 30.520 -0.166 RESID 96 (R): H 7.986 7.986 7.407 0.579 RESID 97 (R): HA 4.214 4.214 4.401 -0.187 RESID 97 (R): C 176.534 176.534 175.958 0.576 RESID 97 (R): CA 57.993 57.993 55.990 2.003 RESID 97 (R): CB 30.462 30.462 28.817 1.645 RESID 98 (H): N 120.885 120.885 117.217 3.668 RESID 98 (H): HA 4.531 4.531 4.690 -0.159 RESID 98 (H): C 175.616 175.616 175.073 0.543 RESID 98 (H): CA 56.712 56.712 56.574 0.138 RESID 98 (H): CB 30.436 30.436 30.482 -0.046 RESID 98 (H): H 7.985 7.985 8.357 -0.372 RESID 99 (E): N 121.579 121.579 118.990 2.589 RESID 99 (E): HA 4.170 4.170 4.418 -0.248 RESID 99 (E): C 176.359 176.359 176.805 -0.446 RESID 99 (E): CA 57.113 57.113 57.198 -0.085 RESID 99 (E): CB 30.204 30.204 30.901 -0.697 RESID 99 (E): H 8.333 8.333 8.257 0.076 RESID 100 (N): N 118.944 118.944 117.257 1.687 RESID 100 (N): HA 4.622 4.622 4.897 -0.275 RESID 100 (N): C 175.239 175.239 176.295 -1.056 RESID 100 (N): CA 53.455 53.455 54.201 -0.746 RESID 100 (N): CB 38.866 38.866 39.578 -0.712 RESID 100 (N): H 8.394 8.394 8.744 -0.350 RESID 101 (A): N 123.286 123.286 122.809 0.477 RESID 101 (A): HA 4.161 4.161 4.340 -0.179 RESID 101 (A): C 177.232 177.232 178.018 -0.786 RESID 101 (A): CA 53.210 53.210 53.329 -0.119 RESID 101 (A): CB 19.177 19.177 18.727 0.450 RESID 101 (A): H 8.063 8.063 8.318 -0.255 RESID 102 (H): N 116.894 116.894 118.384 -1.490 RESID 102 (H): HA 4.556 4.556 4.444 0.112 RESID 102 (H): C 178.255 178.255 177.056 1.199 RESID 102 (H): CA 58.376 58.376 59.323 -0.947 RESID 102 (H): CB 30.152 30.152 29.456 0.696 RESID 102 (H): H 8.200 8.200 8.299 -0.099 RESID 103 (L): N 124.186 124.186 118.525 5.661 RESID 103 (L): HA 4.090 4.090 4.304 -0.214 RESID 103 (L): CA 58.459 58.459 58.331 0.128 RESID 103 (L): CB 41.211 41.211 40.629 0.582 RESID 103 (L): H 8.661 8.661 8.468 0.193 RESID 104 (P): HA 4.309 4.309 4.501 -0.192 RESID 104 (P): C 177.863 177.863 177.671 0.192 RESID 104 (P): CA 64.059 64.059 63.241 0.818 RESID 104 (P): CB 31.861 31.861 31.787 0.074 RESID 105 (G): N 108.757 108.757 107.114 1.643 RESID 105 (G): C 175.315 175.315 174.512 0.803 RESID 105 (G): CA 46.047 46.047 45.457 0.590 RESID 105 (G): H 8.699 8.699 8.107 0.592 RESID 106 (G): N 108.954 108.954 107.817 1.137 RESID 106 (G): CA 46.566 46.566 45.352 1.214 RESID 106 (G): H 8.267 8.267 7.806 0.461 RESID 108 (L): HA 4.004 4.004 4.063 -0.059 RESID 108 (L): C 178.535 178.535 178.372 0.163 RESID 108 (L): CA 57.940 57.940 57.546 0.394 RESID 108 (L): CB 42.040 42.040 41.742 0.298 RESID 109 (H): N 117.872 117.872 117.674 0.198 RESID 109 (H): HA 4.074 4.074 4.352 -0.278 RESID 109 (H): C 178.079 178.079 177.119 0.960 RESID 109 (H): CA 60.604 60.604 60.484 0.120 RESID 109 (H): CB 30.100 30.100 29.191 0.909 RESID 109 (H): H 8.122 8.122 8.004 0.118 RESID 110 (A): N 122.573 122.573 122.087 0.486 RESID 110 (A): HA 4.144 4.144 4.413 -0.269 RESID 110 (A): C 179.952 179.952 179.519 0.433 RESID 110 (A): CA 54.979 54.979 54.772 0.207 RESID 110 (A): CB 17.982 17.982 18.725 -0.743 RESID 110 (A): H 7.850 7.850 8.196 -0.346 RESID 111 (R): N 119.357 119.357 118.534 0.823 RESID 111 (R): HA 3.888 3.888 3.739 0.149 RESID 111 (R): C 177.596 177.596 178.730 -1.134 RESID 111 (R): CA 58.417 58.417 58.711 -0.294 RESID 111 (R): CB 30.090 30.090 29.830 0.260 RESID 111 (R): H 7.904 7.904 7.448 0.456 RESID 112 (L): N 119.046 119.046 119.027 0.019 RESID 112 (L): HA 4.013 4.013 4.005 0.008 RESID 112 (L): C 178.001 178.001 179.062 -1.061 RESID 112 (L): CA 58.597 58.597 58.657 -0.060 RESID 112 (L): CB 41.529 41.529 41.937 -0.408 RESID 112 (L): H 8.174 8.174 8.223 -0.049 RESID 113 (A): N 119.436 119.436 119.531 -0.095 RESID 113 (A): CA 55.060 55.060 55.211 -0.151 RESID 113 (A): CB 17.887 17.887 18.571 -0.684 RESID 113 (A): H 7.676 7.676 7.933 -0.257 RESID 121 (R): HA 4.077 4.077 4.114 -0.037 RESID 121 (R): C 179.291 179.291 178.568 0.723 RESID 121 (R): CA 59.527 59.527 58.815 0.712 RESID 121 (R): CB 30.210 30.210 30.103 0.107 RESID 122 (L): N 121.026 121.026 119.857 1.169 RESID 122 (L): HA 3.966 3.966 4.082 -0.116 RESID 122 (L): C 179.517 179.517 179.188 0.329 RESID 122 (L): CA 58.000 58.000 57.718 0.282 RESID 122 (L): CB 42.883 42.883 41.876 1.007 RESID 122 (L): H 8.661 8.661 7.571 1.090 RESID 123 (L): N 119.671 119.671 119.050 0.621 RESID 123 (L): HA 3.901 3.901 4.007 -0.106 RESID 123 (L): C 179.233 179.233 178.314 0.919 RESID 123 (L): CA 58.229 58.229 57.424 0.805 RESID 123 (L): CB 42.000 42.000 41.768 0.232 RESID 123 (L): H 8.579 8.579 7.658 0.921 RESID 124 (A): N 121.750 121.750 122.342 -0.592 RESID 124 (A): HA 4.178 4.178 3.985 0.193 RESID 124 (A): C 181.255 181.255 179.605 1.650 RESID 124 (A): CA 55.338 55.338 55.016 0.322 RESID 124 (A): CB 17.837 17.837 18.019 -0.182 RESID 124 (A): H 7.780 7.780 7.470 0.310 RESID 125 (M): N 118.687 118.687 117.025 1.662 RESID 125 (M): HA 4.127 4.127 4.033 0.094 RESID 125 (M): C 178.615 178.615 178.685 -0.070 RESID 125 (M): CA 59.278 59.278 59.356 -0.078 RESID 125 (M): CB 34.085 34.085 32.579 1.506 RESID 125 (M): H 8.104 8.104 7.790 0.314 RESID 126 (K): N 121.762 121.762 118.115 3.647 RESID 126 (K): HA 3.700 3.700 3.950 -0.250 RESID 126 (K): C 177.479 177.479 179.003 -1.524 RESID 126 (K): CA 60.775 60.775 59.754 1.021 RESID 126 (K): CB 32.952 32.952 32.145 0.806 RESID 126 (K): H 8.824 8.824 7.650 1.174 RESID 127 (N): N 117.520 117.520 118.411 -0.891 RESID 127 (N): CA 56.627 56.627 56.017 0.610 RESID 127 (N): CB 38.716 38.716 38.536 0.180 RESID 127 (N): H 8.578 8.578 7.903 0.675 RESID 130 (E): C 179.911 179.911 178.758 1.153 RESID 130 (E): CA 60.226 60.226 58.801 1.425 RESID 131 (Q): N 120.204 120.204 118.645 1.559 RESID 131 (Q): HA 4.075 4.075 4.069 0.006 RESID 131 (Q): C 178.766 178.766 178.657 0.109 RESID 131 (Q): CA 59.058 59.058 58.790 0.268 RESID 131 (Q): CB 28.111 28.111 28.782 -0.671 RESID 131 (Q): H 7.990 7.990 7.583 0.407 RESID 132 (R): N 118.672 118.672 117.737 0.935 RESID 132 (R): CA 58.869 58.869 58.531 0.338 RESID 132 (R): CB 30.943 30.943 30.480 0.463 RESID 132 (R): H 7.697 7.697 7.476 0.221 RESID 134 (A): HA 3.900 3.900 3.907 -0.007 RESID 134 (A): C 178.828 178.828 178.352 0.476 RESID 134 (A): CA 54.432 54.432 54.591 -0.159 RESID 134 (A): CB 18.043 18.043 18.108 -0.065 RESID 135 (E): N 115.151 115.151 116.521 -1.370 RESID 135 (E): HA 4.027 4.027 4.126 -0.099 RESID 135 (E): C 177.360 177.360 178.047 -0.687 RESID 135 (E): CA 58.338 58.338 58.090 0.248 RESID 135 (E): CB 30.388 30.388 29.749 0.639 RESID 135 (E): H 7.148 7.148 8.169 -1.021 RESID 136 (R): N 116.876 116.876 118.619 -1.743 RESID 136 (R): HA 4.219 4.219 4.304 -0.085 RESID 136 (R): C 175.302 175.302 177.059 -1.757 RESID 136 (R): CA 56.057 56.057 56.500 -0.443 RESID 136 (R): CB 31.929 31.929 31.164 0.765 RESID 136 (R): H 7.712 7.712 7.380 0.332 RESID 137 (H): N 120.683 120.683 116.097 4.586 RESID 137 (H): HA 3.452 3.452 4.373 -0.921 RESID 137 (H): C 174.329 174.329 174.413 -0.084 RESID 137 (H): CA 55.542 55.542 57.754 -2.212 RESID 137 (H): CB 26.790 26.790 27.961 -1.171 RESID 137 (H): H 8.557 8.557 7.877 0.680 RESID 138 (D): N 121.628 121.628 120.142 1.486 RESID 138 (D): HA 4.950 4.950 5.012 -0.062 RESID 138 (D): CA 52.035 52.035 53.130 -1.095 RESID 138 (D): CB 43.368 43.368 41.957 1.411 RESID 138 (D): H 7.174 7.174 8.163 -0.989 RESID 139 (P): HA 4.510 4.510 4.281 0.229 RESID 139 (P): C 179.265 179.265 177.850 1.415 RESID 139 (P): CA 64.951 64.951 64.867 0.084 RESID 139 (P): CB 32.417 32.417 31.954 0.463 RESID 140 (Q): N 118.823 118.823 116.084 2.739 RESID 140 (Q): HA 4.088 4.088 4.142 -0.054 RESID 140 (Q): C 179.061 179.061 178.033 1.028 RESID 140 (Q): CA 58.815 58.815 58.479 0.336 RESID 140 (Q): CB 27.887 27.887 28.248 -0.362 RESID 140 (Q): H 8.669 8.669 8.696 -0.027 RESID 141 (L): N 120.109 120.109 116.571 3.538 RESID 141 (L): HA 4.151 4.151 4.499 -0.348 RESID 141 (L): C 178.743 178.743 178.353 0.390 RESID 141 (L): CA 57.359 57.359 56.764 0.595 RESID 141 (L): CB 42.759 42.759 41.294 1.465 RESID 141 (L): H 7.661 7.661 7.430 0.231 RESID 142 (A): N 120.460 120.460 122.059 -1.599 RESID 142 (A): HA 3.613 3.613 4.109 -0.496 RESID 142 (A): C 180.268 180.268 179.444 0.824 RESID 142 (A): CA 55.433 55.433 54.627 0.806 RESID 142 (A): CB 17.591 17.591 18.576 -0.985 RESID 142 (A): H 7.437 7.437 7.536 -0.099 RESID 143 (R): N 117.259 117.259 118.185 -0.926 RESID 143 (R): CA 59.331 59.331 59.641 -0.310 RESID 143 (R): H 7.534 7.534 7.798 -0.264 RESID 144 (E): C 179.443 179.443 179.115 0.328 RESID 144 (E): CA 59.745 59.745 59.108 0.637 RESID 144 (E): H 7.810 7.810 7.519 0.291 RESID 145 (I): N 121.035 121.035 119.557 1.478 RESID 145 (I): HA 3.410 3.410 3.680 -0.270 RESID 145 (I): C 177.819 177.819 177.923 -0.104 RESID 145 (I): CA 66.770 66.770 65.557 1.213 RESID 145 (I): CB 38.000 38.000 38.082 -0.082 RESID 145 (I): H 8.316 8.316 8.016 0.300 RESID 146 (T): N 116.220 116.220 116.083 0.137 RESID 146 (T): HA 3.983 3.983 3.886 0.097 RESID 146 (T): C 176.625 176.625 176.122 0.503 RESID 146 (T): CA 66.794 66.794 67.678 -0.884 RESID 146 (T): CB 68.784 68.784 68.613 0.171 RESID 146 (T): H 7.952 7.952 7.570 0.382 RESID 147 (A): N 123.814 123.814 123.612 0.202 RESID 147 (A): CA 55.152 55.152 54.794 0.358 RESID 147 (A): CB 18.042 18.042 18.280 -0.238 RESID 147 (A): H 7.770 7.770 7.584 0.186 RESID 149 (D): HA 4.467 4.467 4.351 0.116 RESID 149 (D): C 179.324 179.324 178.393 0.931 RESID 149 (D): CA 56.626 56.626 58.382 -1.756 RESID 149 (D): CB 40.891 40.891 40.795 0.096 RESID 150 (E): N 120.914 120.914 119.514 1.400 RESID 150 (E): HA 4.071 4.071 4.099 -0.028 RESID 150 (E): C 179.556 179.556 178.702 0.854 RESID 150 (E): CA 59.908 59.908 58.787 1.121 RESID 150 (E): CB 29.215 29.215 29.647 -0.432 RESID 150 (E): H 7.982 7.982 7.602 0.380 RESID 151 (R): N 119.607 119.607 118.974 0.633 RESID 151 (R): HA 3.935 3.935 4.131 -0.196 RESID 151 (R): C 179.660 179.660 178.728 0.932 RESID 151 (R): CA 59.742 59.742 58.210 1.532 RESID 151 (R): CB 30.972 30.972 29.930 1.042 RESID 151 (R): H 7.841 7.841 7.565 0.276 RESID 152 (L): N 123.664 123.664 120.236 3.428 RESID 152 (L): HA 3.856 3.856 4.139 -0.283 RESID 152 (L): C 178.669 178.669 178.040 0.629 RESID 152 (L): CA 58.514 58.514 58.439 0.075 RESID 152 (L): CB 42.154 42.154 41.925 0.229 RESID 152 (L): H 8.990 8.990 7.731 1.259 RESID 153 (T): N 118.182 118.182 112.582 5.600 RESID 153 (T): HA 3.820 3.820 4.173 -0.353 RESID 153 (T): C 177.109 177.109 176.556 0.553 RESID 153 (T): CA 67.143 67.143 65.650 1.493 RESID 153 (T): CB 68.466 68.466 68.353 0.113 RESID 153 (T): H 8.466 8.466 7.587 0.879 RESID 154 (R): N 121.725 121.725 122.291 -0.566 RESID 154 (R): HA 4.039 4.039 4.168 -0.129 RESID 154 (R): C 178.900 178.900 178.610 0.290 RESID 154 (R): CA 59.984 59.984 59.715 0.269 RESID 154 (R): H 7.819 7.819 8.165 -0.346 RESID 155 (C): N 121.649 121.649 117.477 4.172 RESID 155 (C): HA 4.081 4.081 4.156 -0.075 RESID 155 (C): C 176.250 176.250 176.206 0.044 RESID 155 (C): CA 62.185 62.185 63.705 -1.520 RESID 155 (C): CB 26.681 26.681 27.480 -0.799 RESID 155 (C): H 8.348 8.348 8.171 0.177 RESID 156 (R): N 119.140 119.140 120.521 -1.381 RESID 156 (R): HA 3.909 3.909 3.952 -0.043 RESID 156 (R): C 179.713 179.713 178.383 1.330 RESID 156 (R): CA 60.642 60.642 59.393 1.249 RESID 156 (R): CB 29.554 29.554 30.085 -0.531 RESID 156 (R): H 8.750 8.750 7.677 1.073 RESID 157 (T): N 118.686 118.686 115.462 3.224 RESID 157 (T): HA 4.212 4.212 4.127 0.085 RESID 157 (T): C 175.633 175.633 176.071 -0.438 RESID 157 (T): CA 66.644 66.644 65.999 0.645 RESID 157 (T): CB 68.616 68.616 68.733 -0.117 RESID 157 (T): H 8.262 8.262 7.531 0.731 RESID 158 (A): N 125.837 125.837 124.395 1.442 RESID 158 (A): C 181.302 181.302 179.671 1.631 RESID 158 (A): CA 55.429 55.429 54.925 0.504 RESID 158 (A): CB 16.778 16.778 18.183 -1.405 RESID 158 (A): H 7.578 7.578 7.489 0.089 RESID 159 (I): N 122.301 122.301 118.995 3.306 RESID 159 (I): HA 3.384 3.384 3.763 -0.379 RESID 159 (I): C 176.987 176.987 178.051 -1.064 RESID 159 (I): CA 66.971 66.971 64.648 2.323 RESID 159 (I): H 8.488 8.488 7.690 0.798 RESID 160 (A): N 122.204 122.204 122.555 -0.351 RESID 160 (A): CA 55.284 55.284 54.745 0.540 RESID 160 (A): CB 17.952 17.952 18.719 -0.767 RESID 160 (A): H 7.918 7.918 7.574 0.344 RESID 164 (R): HA 4.101 4.101 4.349 -0.248 RESID 164 (R): C 178.642 178.642 178.430 0.212 RESID 164 (R): CA 58.824 58.824 59.067 -0.243 RESID 164 (R): CB 30.200 30.200 30.263 -0.063 RESID 164 (R): H 7.960 7.960 7.529 0.431 RESID 165 (A): N 122.080 122.080 121.338 0.742 RESID 165 (A): HA 4.117 4.117 4.203 -0.086 RESID 165 (A): C 180.031 180.031 179.541 0.490 RESID 165 (A): CA 54.751 54.751 54.383 0.368 RESID 165 (A): CB 18.680 18.680 18.273 0.406 RESID 165 (A): H 7.642 7.642 7.530 0.112 RESID 166 (L): N 118.952 118.952 118.171 0.781 RESID 166 (L): CA 57.102 57.102 57.302 -0.200 RESID 166 (L): CB 42.559 42.559 42.197 0.362 RESID 166 (L): H 7.997 7.997 7.569 0.428 RESID 167 (E): HA 4.037 4.037 4.176 -0.139 RESID 167 (E): C 177.524 177.524 179.244 -1.720 RESID 167 (E): CA 58.378 58.378 58.937 -0.559 RESID 167 (E): CB 29.797 29.797 29.475 0.322 RESID 168 (R): N 117.043 117.043 118.349 -1.306 RESID 168 (R): HA 4.228 4.228 4.267 -0.039 RESID 168 (R): C 176.836 176.836 177.201 -0.365 RESID 168 (R): CA 57.002 57.002 57.336 -0.334 RESID 168 (R): CB 30.553 30.553 30.435 0.118 RESID 168 (R): H 7.561 7.561 7.809 -0.248 RESID 169 (I): N 118.035 118.035 116.445 1.590 RESID 169 (I): HA 4.218 4.218 4.427 -0.209 RESID 169 (I): C 176.330 176.330 176.450 -0.120 RESID 169 (I): CA 61.797 61.797 60.642 1.155 RESID 169 (I): CB 38.625 38.625 37.321 1.304 RESID 169 (I): H 7.581 7.581 7.513 0.068 RESID 170 (T): N 116.777 116.777 116.185 0.592 RESID 170 (T): HA 4.284 4.284 4.084 0.200 RESID 170 (T): C 173.561 173.561 174.954 -1.393 RESID 170 (T): CA 62.181 62.181 65.600 -3.419 RESID 170 (T): CB 69.953 69.953 69.110 0.843 RESID 170 (T): H 7.915 7.915 8.053 -0.138 N HA C CA CB H RESID 5 (L): -3.582 ----- ----- 0.905 -1.123 -0.609 RESID 6 (L): ----- ----- -0.697 -0.076 1.369 ----- RESID 7 (L): -1.770 -0.276 -1.569 0.557 1.316 -0.301 RESID 8 (Q): -0.804 -0.169 0.145 -0.593 -0.371 -0.885 RESID 9 (S): -2.353 -0.039 -2.861 -1.036 -0.005 0.387 RESID 10 (L): -0.575 ----- -1.344 0.436 0.035 -0.029 RESID 11 (K): 1.032 -0.196 0.696 1.441 0.231 0.569 RESID 12 (T): -0.256 -0.089 0.673 -0.501 0.352 0.195 RESID 13 (R): 0.601 0.062 0.837 0.222 1.310 0.192 RESID 14 (V): 0.935 -0.191 0.042 0.820 -0.506 1.118 RESID 15 (A): 1.379 0.104 0.745 0.775 -0.427 0.205 RESID 16 (A): -0.233 -0.253 -1.918 -0.017 -0.518 -0.076 RESID 17 (L): 2.293 0.131 -0.085 0.189 0.760 0.369 RESID 18 (H): -0.559 -0.119 1.191 0.294 -1.380 0.471 RESID 19 (T): 2.595 -0.034 -0.516 1.686 -0.102 0.011 RESID 20 (L): 0.656 -0.228 0.706 1.390 0.900 0.309 RESID 21 (I): -1.836 -0.344 -0.447 0.019 -2.265 0.960 RESID 22 (G): -2.108 ----- ----- -0.021 ----- -0.158 RESID 23 (P): ----- 0.089 -0.739 0.105 0.734 ----- RESID 24 (L): -1.904 0.270 -0.655 -4.003 1.161 0.212 RESID 25 (A): 2.088 -0.570 -0.671 1.344 0.816 -0.171 RESID 26 (S): -4.592 -0.140 -1.490 -2.292 0.221 -0.356 RESID 27 (Q): 3.587 ----- ----- 1.460 -0.264 0.252 RESID 30 (F): ----- -0.104 0.323 -1.695 0.740 ----- RESID 31 (S): -0.104 ----- ----- 2.032 -1.341 1.969 RESID 32 (P): ----- -0.016 -0.209 0.482 -0.131 ----- RESID 33 (R): -3.620 -0.154 0.464 0.212 0.487 -0.400 RESID 34 (F): 0.016 0.035 0.551 -0.223 -0.185 -0.523 RESID 35 (D): -0.055 -0.337 -0.754 -0.622 -1.712 -0.936 RESID 36 (R): 0.033 -0.958 -0.193 0.954 -0.561 -0.636 RESID 37 (Q): -2.426 -0.001 -0.452 -0.639 -0.991 -0.003 RESID 38 (L): -0.230 -0.440 -1.864 0.488 0.141 -0.722 RESID 39 (F): -2.194 0.092 -0.021 -0.889 0.142 0.400 RESID 40 (A): 1.320 -0.241 3.641 1.584 1.076 2.927 RESID 41 (C): -0.791 -0.287 -0.983 -0.352 -0.898 1.163 RESID 42 (R): 1.368 0.024 1.126 -1.044 -0.890 -0.280 RESID 43 (G): -0.558 ----- -0.943 0.256 ----- -0.660 RESID 44 (A): -2.001 0.213 0.877 0.349 -0.082 -0.201 RESID 45 (R): -2.800 -0.060 0.768 -0.526 -0.553 0.194 RESID 46 (L): -0.313 -0.199 1.379 2.430 -0.724 0.083 RESID 47 (G): -2.820 ----- -0.268 -0.274 ----- 0.843 RESID 48 (D): -0.140 -0.229 -0.133 0.497 -0.664 -0.336 RESID 49 (Y): 0.412 -0.439 -0.601 -0.212 -0.915 -0.118 RESID 50 (L): 0.059 -0.058 -1.076 0.256 -0.799 -0.720 RESID 51 (T): 1.340 -0.278 -0.655 0.633 0.036 0.129 RESID 52 (E): 1.437 -0.014 0.415 1.523 -0.785 -0.378 RESID 53 (A): 0.214 0.190 -0.276 0.327 -1.212 0.418 RESID 54 (E): -2.121 -0.133 0.862 0.788 -0.742 0.077 RESID 55 (E): 3.617 -0.239 0.254 0.996 -0.472 0.733 RESID 56 (S): 2.646 -0.437 0.479 0.367 0.493 1.338 RESID 57 (L): 0.602 -0.109 -0.113 0.680 -1.178 0.546 RESID 58 (T): 4.895 0.129 1.181 0.847 0.160 0.283 RESID 59 (H): 0.633 ----- ----- -1.029 0.103 0.604 RESID 61 (E): ----- -0.248 -0.204 0.927 0.028 ----- RESID 62 (A): -1.070 0.222 -0.099 0.634 -0.622 0.282 RESID 63 (A): 0.216 0.159 0.494 0.914 -0.386 0.367 RESID 64 (V): 1.028 -0.038 2.306 -0.223 -0.068 1.088 RESID 65 (N): 2.883 -0.046 -0.030 0.629 -0.097 0.417 RESID 66 (Q): -1.077 -0.110 0.073 -0.597 -0.441 0.112 RESID 67 (G): 0.978 ----- 0.767 1.774 ----- 0.105 RESID 68 (D): -3.213 -0.052 -0.351 -2.004 -1.492 -0.007 RESID 69 (A): -0.889 -0.191 1.705 1.172 0.034 -0.553 RESID 70 (T): 1.909 -0.088 -0.078 0.854 -0.194 -0.117 RESID 71 (R): 2.927 -0.328 -0.464 -0.321 0.376 -0.373 RESID 72 (V): -2.017 -0.440 -0.829 0.512 0.120 0.609 RESID 73 (A): -3.876 -0.145 0.748 0.379 -0.193 -0.205 RESID 74 (W): -2.441 -0.087 1.532 1.634 0.190 -0.318 RESID 75 (L): -1.123 0.360 0.668 0.303 1.692 1.123 RESID 76 (A): 0.518 -0.073 0.165 0.801 0.136 1.000 RESID 77 (E): 0.354 -0.107 -0.260 0.125 -0.156 -0.556 RESID 78 (R): 1.830 -0.209 -0.229 -0.385 -0.498 0.065 RESID 79 (L): -0.518 0.169 0.188 -0.191 -0.567 0.729 RESID 80 (A): -0.548 -0.184 0.389 1.113 -0.325 0.477 RESID 81 (A): -1.078 -0.216 1.262 0.657 -0.336 -0.049 RESID 82 (Q): 2.667 -0.464 0.311 1.208 -0.686 0.649 RESID 83 (I): -2.285 -0.177 -0.362 0.504 0.357 1.280 RESID 84 (E): -0.191 -0.061 -0.160 0.257 0.107 0.187 RESID 85 (A): -1.569 -0.035 1.788 0.552 -0.097 0.442 RESID 86 (L): 0.158 -0.158 -1.056 0.838 1.047 0.223 RESID 87 (Q): 1.954 -0.284 0.319 0.670 -0.244 1.141 RESID 88 (R): -1.249 -0.084 0.707 0.441 -0.106 0.228 RESID 89 (E): 0.504 -0.006 0.886 -0.574 -0.163 0.073 RESID 90 (A): 0.471 -0.322 -1.016 0.132 -0.608 0.662 RESID 91 (A): -0.409 0.021 -0.085 -0.485 0.168 0.094 RESID 92 (T): 0.662 -0.107 -0.288 0.010 0.644 -0.050 RESID 93 (A): -0.240 -0.246 -0.262 -0.313 0.979 0.181 RESID 94 (T): -1.611 0.337 -0.904 -0.991 1.230 0.171 RESID 95 (L): 2.719 0.175 -1.228 -0.542 1.260 0.276 RESID 96 (R): 2.976 ----- ----- -2.419 -0.166 0.579 RESID 97 (R): ----- -0.187 0.576 2.003 1.645 ----- RESID 98 (H): 3.668 -0.159 0.543 0.138 -0.046 -0.372 RESID 99 (E): 2.589 -0.248 -0.446 -0.085 -0.697 0.076 RESID 100 (N): 1.687 -0.275 -1.056 -0.746 -0.712 -0.350 RESID 101 (A): 0.477 -0.179 -0.786 -0.119 0.450 -0.255 RESID 102 (H): -1.490 0.112 1.199 -0.947 0.696 -0.099 RESID 103 (L): 5.661 -0.214 ----- 0.128 0.582 0.193 RESID 104 (P): ----- -0.192 0.192 0.818 0.074 ----- RESID 105 (G): 1.643 ----- 0.803 0.590 ----- 0.592 RESID 106 (G): 1.137 ----- ----- 1.214 ----- 0.461 RESID 108 (L): ----- -0.059 0.163 0.394 0.298 ----- RESID 109 (H): 0.198 -0.278 0.960 0.120 0.909 0.118 RESID 110 (A): 0.486 -0.269 0.433 0.207 -0.743 -0.346 RESID 111 (R): 0.823 0.149 -1.134 -0.294 0.260 0.456 RESID 112 (L): 0.019 0.008 -1.061 -0.060 -0.408 -0.049 RESID 113 (A): -0.095 ----- ----- -0.151 -0.684 -0.257 RESID 121 (R): ----- -0.037 0.723 0.712 0.107 ----- RESID 122 (L): 1.169 -0.116 0.329 0.282 1.007 1.090 RESID 123 (L): 0.621 -0.106 0.919 0.805 0.232 0.921 RESID 124 (A): -0.592 0.193 1.650 0.322 -0.182 0.310 RESID 125 (M): 1.662 0.094 -0.070 -0.078 1.506 0.314 RESID 126 (K): 3.647 -0.250 -1.524 1.021 0.806 1.174 RESID 127 (N): -0.891 ----- ----- 0.610 0.180 0.675 RESID 130 (E): ----- ----- 1.153 1.425 ----- ----- RESID 131 (Q): 1.559 0.006 0.109 0.268 -0.671 0.407 RESID 132 (R): 0.935 ----- ----- 0.338 0.463 0.221 RESID 134 (A): ----- -0.007 0.476 -0.159 -0.065 ----- RESID 135 (E): -1.370 -0.099 -0.687 0.248 0.639 -1.021 RESID 136 (R): -1.743 -0.085 -1.757 -0.443 0.765 0.332 RESID 137 (H): 4.586 -0.921 -0.084 -2.212 -1.171 0.680 RESID 138 (D): 1.486 -0.062 ----- -1.095 1.411 -0.989 RESID 139 (P): ----- 0.229 1.415 0.084 0.463 ----- RESID 140 (Q): 2.739 -0.054 1.028 0.336 -0.362 -0.027 RESID 141 (L): 3.538 -0.348 0.390 0.595 1.465 0.231 RESID 142 (A): -1.599 -0.496 0.824 0.806 -0.985 -0.099 RESID 143 (R): -0.926 ----- ----- -0.310 ----- -0.264 RESID 144 (E): ----- ----- 0.328 0.637 ----- 0.291 RESID 145 (I): 1.478 -0.270 -0.104 1.213 -0.082 0.300 RESID 146 (T): 0.137 0.097 0.503 -0.884 0.171 0.382 RESID 147 (A): 0.202 ----- ----- 0.358 -0.238 0.186 RESID 149 (D): ----- 0.116 0.931 -1.756 0.096 ----- RESID 150 (E): 1.400 -0.028 0.854 1.121 -0.432 0.380 RESID 151 (R): 0.633 -0.196 0.932 1.532 1.042 0.276 RESID 152 (L): 3.428 -0.283 0.629 0.075 0.229 1.259 RESID 153 (T): 5.600 -0.353 0.553 1.493 0.113 0.879 RESID 154 (R): -0.566 -0.129 0.290 0.269 ----- -0.346 RESID 155 (C): 4.172 -0.075 0.044 -1.520 -0.799 0.177 RESID 156 (R): -1.381 -0.043 1.330 1.249 -0.531 1.073 RESID 157 (T): 3.224 0.085 -0.438 0.645 -0.117 0.731 RESID 158 (A): 1.442 ----- 1.631 0.504 -1.405 0.089 RESID 159 (I): 3.306 -0.379 -1.064 2.323 ----- 0.798 RESID 160 (A): -0.351 ----- ----- 0.540 -0.767 0.344 RESID 164 (R): ----- -0.248 0.212 -0.243 -0.063 0.431 RESID 165 (A): 0.742 -0.086 0.490 0.368 0.406 0.112 RESID 166 (L): 0.781 ----- ----- -0.200 0.362 0.428 RESID 167 (E): ----- -0.139 -1.720 -0.559 0.322 ----- RESID 168 (R): -1.306 -0.039 -0.365 -0.334 0.118 -0.248 RESID 169 (I): 1.590 -0.209 -0.120 1.155 1.304 0.068 RESID 170 (T): 0.592 0.200 -1.393 -3.419 0.843 -0.138 DATA CS_STAT_INFO N RMS: 2.007 ppm Count: 132 Average Difference: -0.372 +/- 1.980 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 136 Average Difference: 0.108 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 133 Average Difference: -0.095 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 149 Average Difference: -0.216 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 0.746 ppm Count: 138 Average Difference: 0.007 +/- 0.748 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 134 Average Difference: -0.227 +/- 0.577 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.525 -0.173 RESID 4 (P): C 177.939 177.939 176.361 1.578 RESID 4 (P): CA 64.407 64.407 62.777 1.630 RESID 4 (P): CB 31.729 31.729 32.300 -0.571 RESID 5 (L): N 121.414 121.414 124.932 -3.518 RESID 5 (L): CA 56.929 56.929 56.184 0.745 RESID 5 (L): CB 41.653 41.653 42.780 -1.127 RESID 5 (L): H 7.873 7.873 8.475 -0.602 RESID 6 (L): C 178.392 178.392 178.949 -0.557 RESID 6 (L): CA 57.486 57.486 57.239 0.247 RESID 6 (L): CB 42.246 42.246 41.974 0.272 RESID 7 (L): N 118.853 118.853 120.143 -1.290 RESID 7 (L): HA 3.943 3.943 4.078 -0.135 RESID 7 (L): C 178.010 178.010 178.824 -0.814 RESID 7 (L): CA 58.239 58.239 57.740 0.499 RESID 7 (L): CB 41.849 41.849 41.553 0.296 RESID 7 (L): H 7.899 7.899 8.067 -0.168 RESID 8 (Q): N 117.538 117.538 118.118 -0.580 RESID 8 (Q): HA 3.942 3.942 4.062 -0.120 RESID 8 (Q): C 178.603 178.603 178.238 0.365 RESID 8 (Q): CA 59.298 59.298 59.653 -0.355 RESID 8 (Q): CB 28.369 28.369 28.732 -0.363 RESID 8 (Q): H 8.011 8.011 8.893 -0.882 RESID 9 (S): N 114.297 114.297 116.784 -2.487 RESID 9 (S): HA 4.232 4.232 4.270 -0.038 RESID 9 (S): C 173.615 173.615 176.626 -3.011 RESID 9 (S): CA 61.259 61.259 62.362 -1.103 RESID 9 (S): CB 62.889 62.889 62.985 -0.096 RESID 9 (S): H 8.100 8.100 7.711 0.389 RESID 10 (L): N 121.752 121.752 122.455 -0.703 RESID 10 (L): C 177.475 177.475 178.804 -1.329 RESID 10 (L): CA 58.483 58.483 58.133 0.350 RESID 10 (L): CB 41.438 41.438 41.766 -0.327 RESID 10 (L): H 7.996 7.996 8.154 -0.158 RESID 11 (K): N 119.475 119.475 118.416 1.059 RESID 11 (K): HA 3.913 3.913 4.099 -0.186 RESID 11 (K): C 179.915 179.915 179.242 0.673 RESID 11 (K): CA 60.776 60.776 59.408 1.368 RESID 11 (K): CB 32.481 32.481 32.239 0.242 RESID 11 (K): H 8.621 8.621 8.146 0.475 RESID 12 (T): N 115.770 115.770 115.697 0.073 RESID 12 (T): HA 3.981 3.981 4.095 -0.114 RESID 12 (T): C 177.131 177.131 176.467 0.664 RESID 12 (T): CA 66.418 66.418 66.821 -0.403 RESID 12 (T): CB 68.863 68.863 68.473 0.390 RESID 12 (T): H 8.068 8.068 7.794 0.274 RESID 13 (R): N 122.076 122.076 121.411 0.665 RESID 13 (R): HA 4.128 4.128 4.090 0.038 RESID 13 (R): C 179.627 179.627 178.730 0.897 RESID 13 (R): CA 59.681 59.681 59.430 0.251 RESID 13 (R): CB 31.366 31.366 29.980 1.386 RESID 13 (R): H 7.998 7.998 7.696 0.302 RESID 14 (V): N 120.800 120.800 119.879 0.921 RESID 14 (V): HA 3.579 3.579 3.884 -0.305 RESID 14 (V): C 177.399 177.399 177.908 -0.509 RESID 14 (V): CA 67.328 67.328 65.061 2.267 RESID 14 (V): CB 31.290 31.290 31.208 0.082 RESID 14 (V): H 8.534 8.534 7.441 1.093 RESID 15 (A): N 122.924 122.924 122.099 0.825 RESID 15 (A): HA 4.191 4.191 4.147 0.044 RESID 15 (A): C 179.766 179.766 179.277 0.489 RESID 15 (A): CA 55.406 55.406 54.829 0.577 RESID 15 (A): CB 17.798 17.798 18.221 -0.423 RESID 15 (A): H 7.970 7.970 7.800 0.170 RESID 16 (A): N 121.404 121.404 121.889 -0.485 RESID 16 (A): HA 3.910 3.910 4.221 -0.311 RESID 16 (A): C 177.533 177.533 179.814 -2.281 RESID 16 (A): CA 54.718 54.718 54.658 0.060 RESID 16 (A): CB 18.066 18.066 18.592 -0.526 RESID 16 (A): H 8.038 8.038 8.077 -0.039 RESID 17 (L): N 120.033 120.033 119.144 0.889 RESID 17 (L): HA 4.064 4.064 3.976 0.088 RESID 17 (L): C 178.705 178.705 178.388 0.317 RESID 17 (L): CA 57.493 57.493 57.594 -0.101 RESID 17 (L): CB 42.607 42.607 42.132 0.475 RESID 17 (L): H 7.951 7.951 7.708 0.243 RESID 18 (H): N 118.009 118.009 118.832 -0.823 RESID 18 (H): HA 4.014 4.014 4.076 -0.062 RESID 18 (H): C 177.934 177.934 176.612 1.322 RESID 18 (H): CA 60.325 60.325 60.373 -0.048 RESID 18 (H): CB 28.703 28.703 29.924 -1.221 RESID 18 (H): H 8.339 8.339 8.265 0.074 RESID 19 (T): N 114.200 114.200 111.872 2.328 RESID 19 (T): HA 4.032 4.032 4.039 -0.007 RESID 19 (T): C 175.507 175.507 175.951 -0.444 RESID 19 (T): CA 65.558 65.558 64.135 1.423 RESID 19 (T): CB 68.853 68.853 68.692 0.161 RESID 19 (T): H 7.667 7.667 7.793 -0.126 RESID 20 (L): N 121.500 121.500 120.221 1.279 RESID 20 (L): HA 4.135 4.135 4.390 -0.255 RESID 20 (L): C 177.597 177.597 177.158 0.439 RESID 20 (L): CA 57.326 57.326 55.449 1.877 RESID 20 (L): CB 43.485 43.485 43.227 0.258 RESID 20 (L): H 7.550 7.550 7.451 0.099 RESID 21 (I): N 114.410 114.410 111.888 2.522 RESID 21 (I): HA 3.837 3.837 4.374 -0.537 RESID 21 (I): C 176.555 176.555 176.388 0.167 RESID 21 (I): CA 61.401 61.401 59.435 1.966 RESID 21 (I): CB 36.924 36.924 38.632 -1.708 RESID 21 (I): H 8.381 8.381 7.521 0.860 RESID 22 (G): N 108.631 108.631 110.677 -2.046 RESID 22 (G): CA 48.174 48.174 47.073 1.101 RESID 22 (G): H 7.671 7.671 8.251 -0.580 RESID 23 (P): HA 4.427 4.427 4.315 0.112 RESID 23 (P): C 177.167 177.167 177.185 -0.018 RESID 23 (P): CA 64.692 64.692 64.189 0.503 RESID 23 (P): CB 32.179 32.179 31.218 0.961 RESID 24 (L): N 117.331 117.331 116.876 0.455 RESID 24 (L): HA 4.428 4.428 4.660 -0.232 RESID 24 (L): C 178.065 178.065 178.392 -0.327 RESID 24 (L): CA 54.289 54.289 55.172 -0.883 RESID 24 (L): CB 42.787 42.787 42.012 0.775 RESID 24 (L): H 7.894 7.894 7.244 0.650 RESID 25 (A): N 121.648 121.648 122.069 -0.421 RESID 25 (A): HA 3.642 3.642 3.937 -0.295 RESID 25 (A): C 178.615 178.615 178.332 0.283 RESID 25 (A): CA 55.294 55.294 55.140 0.154 RESID 25 (A): CB 19.113 19.113 18.304 0.809 RESID 25 (A): H 7.586 7.586 7.285 0.301 RESID 26 (S): N 109.404 109.404 110.906 -1.502 RESID 26 (S): HA 4.204 4.204 4.470 -0.266 RESID 26 (S): C 174.433 174.433 174.749 -0.316 RESID 26 (S): CA 58.969 58.969 59.510 -0.541 RESID 26 (S): CB 63.568 63.568 63.628 -0.060 RESID 26 (S): H 8.090 8.090 8.260 -0.170 RESID 27 (Q): N 122.159 122.159 121.516 0.643 RESID 27 (Q): CA 57.101 57.101 54.793 2.308 RESID 27 (Q): CB 29.625 29.625 29.840 -0.215 RESID 27 (Q): H 7.889 7.889 7.730 0.159 RESID 30 (F): HA 4.581 4.581 4.706 -0.125 RESID 30 (F): C 175.397 175.397 174.414 0.983 RESID 30 (F): CA 55.975 55.975 58.197 -2.222 RESID 30 (F): CB 41.477 41.477 40.678 0.798 RESID 31 (S): N 122.483 122.483 123.434 -0.951 RESID 31 (S): CA 58.044 58.044 55.632 2.413 RESID 31 (S): CB 62.334 62.334 64.365 -2.031 RESID 31 (S): H 10.332 10.332 8.162 2.170 RESID 32 (P): HA 4.427 4.427 4.562 -0.135 RESID 32 (P): C 177.165 177.165 177.598 -0.433 RESID 32 (P): CA 64.391 64.391 64.106 0.285 RESID 32 (P): CB 32.073 32.073 32.412 -0.339 RESID 33 (R): N 114.830 114.830 118.798 -3.968 RESID 33 (R): HA 4.298 4.298 4.396 -0.098 RESID 33 (R): C 175.978 175.978 175.138 0.840 RESID 33 (R): CA 55.219 55.219 55.136 0.083 RESID 33 (R): CB 30.192 30.192 29.993 0.199 RESID 33 (R): H 7.627 7.627 8.146 -0.519 RESID 34 (F): N 121.713 121.713 118.790 2.923 RESID 34 (F): HA 4.373 4.373 4.406 -0.033 RESID 34 (F): C 175.522 175.522 175.551 -0.029 RESID 34 (F): CA 58.188 58.188 57.992 0.196 RESID 34 (F): CB 39.252 39.252 39.022 0.230 RESID 34 (F): H 7.435 7.435 7.810 -0.375 RESID 35 (D): N 128.517 128.517 126.133 2.384 RESID 35 (D): HA 4.542 4.542 4.782 -0.240 RESID 35 (D): C 175.542 175.542 176.432 -0.890 RESID 35 (D): CA 53.301 53.301 53.804 -0.503 RESID 35 (D): CB 39.897 39.897 41.751 -1.854 RESID 35 (D): H 7.716 7.716 8.685 -0.969 RESID 36 (R): N 123.319 123.319 120.195 3.124 RESID 36 (R): HA 3.591 3.591 4.466 -0.875 RESID 36 (R): C 177.713 177.713 178.041 -0.328 RESID 36 (R): CA 58.393 58.393 57.272 1.121 RESID 36 (R): CB 30.127 30.127 30.609 -0.482 RESID 36 (R): H 7.986 7.986 8.587 -0.601 RESID 37 (Q): N 115.995 115.995 118.791 -2.796 RESID 37 (Q): HA 4.216 4.216 4.282 -0.066 RESID 37 (Q): C 176.758 176.758 177.099 -0.341 RESID 37 (Q): CA 57.449 57.449 57.972 -0.523 RESID 37 (Q): CB 27.855 27.855 28.427 -0.572 RESID 37 (Q): H 8.404 8.404 8.594 -0.190 RESID 38 (L): N 118.578 118.578 119.837 -1.259 RESID 38 (L): HA 3.877 3.877 4.266 -0.389 RESID 38 (L): C 174.588 174.588 175.923 -1.335 RESID 38 (L): CA 55.229 55.229 55.259 -0.030 RESID 38 (L): CB 42.962 42.962 42.776 0.186 RESID 38 (L): H 7.200 7.200 7.775 -0.575 RESID 39 (F): N 116.297 116.297 118.656 -2.359 RESID 39 (F): HA 4.654 4.654 4.746 -0.092 RESID 39 (F): C 174.819 174.819 174.464 0.355 RESID 39 (F): CA 56.468 56.468 56.474 -0.006 RESID 39 (F): CB 42.167 42.167 43.020 -0.853 RESID 39 (F): H 7.643 7.643 7.404 0.239 RESID 40 (A): N 129.265 129.265 127.823 1.442 RESID 40 (A): HA 4.362 4.362 4.770 -0.408 RESID 40 (A): C 179.902 179.902 175.817 4.085 RESID 40 (A): CA 53.050 53.050 51.192 1.858 RESID 40 (A): CB 19.621 19.621 19.362 0.259 RESID 40 (A): H 11.522 11.522 8.649 2.873 RESID 41 (C): N 119.133 119.133 121.480 -2.347 RESID 41 (C): HA 4.157 4.157 4.577 -0.420 RESID 41 (C): C 174.235 174.235 174.362 -0.127 RESID 41 (C): CA 58.841 58.841 58.742 0.098 RESID 41 (C): CB 28.192 28.192 29.040 -0.848 RESID 41 (C): H 9.485 9.485 8.709 0.776 RESID 42 (R): N 122.708 122.708 121.351 1.357 RESID 42 (R): HA 4.452 4.452 4.520 -0.068 RESID 42 (R): C 177.110 177.110 175.988 1.122 RESID 42 (R): CA 55.230 55.230 55.983 -0.752 RESID 42 (R): CB 29.559 29.559 31.260 -1.701 RESID 42 (R): H 8.436 8.436 8.700 -0.264 RESID 43 (G): N 108.436 108.436 107.756 0.680 RESID 43 (G): C 173.531 173.531 173.962 -0.431 RESID 43 (G): CA 45.512 45.512 44.919 0.593 RESID 43 (G): H 7.740 7.740 7.781 -0.041 RESID 44 (A): N 122.462 122.462 125.036 -2.574 RESID 44 (A): HA 4.518 4.518 4.448 0.070 RESID 44 (A): C 176.735 176.735 176.235 0.500 RESID 44 (A): CA 52.442 52.442 52.182 0.260 RESID 44 (A): CB 20.752 20.752 20.992 -0.240 RESID 44 (A): H 8.401 8.401 8.567 -0.166 RESID 45 (R): N 114.663 114.663 116.094 -1.431 RESID 45 (R): HA 4.981 4.981 4.498 0.483 RESID 45 (R): C 177.959 177.959 175.677 2.282 RESID 45 (R): CA 53.884 53.884 55.763 -1.879 RESID 45 (R): CB 32.076 32.076 31.524 0.552 RESID 45 (R): H 8.016 8.016 7.924 0.092 RESID 46 (L): N 124.360 124.360 121.120 3.240 RESID 46 (L): HA 4.051 4.051 4.203 -0.152 RESID 46 (L): C 179.163 179.163 178.342 0.821 RESID 46 (L): CA 58.823 58.823 56.520 2.303 RESID 46 (L): CB 41.630 41.630 42.094 -0.464 RESID 46 (L): H 8.934 8.934 8.630 0.304 RESID 47 (G): N 103.202 103.202 105.582 -2.380 RESID 47 (G): C 175.652 175.652 175.818 -0.166 RESID 47 (G): CA 46.941 46.941 46.916 0.025 RESID 47 (G): H 9.370 9.370 8.424 0.946 RESID 48 (D): N 121.215 121.215 121.975 -0.760 RESID 48 (D): HA 4.353 4.353 4.416 -0.063 RESID 48 (D): C 178.160 178.160 178.175 -0.015 RESID 48 (D): CA 57.534 57.534 57.806 -0.272 RESID 48 (D): CB 40.579 40.579 41.112 -0.533 RESID 48 (D): H 7.664 7.664 7.714 -0.050 RESID 49 (Y): N 120.041 120.041 119.174 0.867 RESID 49 (Y): HA 3.953 3.953 4.315 -0.362 RESID 49 (Y): C 177.558 177.558 178.690 -1.132 RESID 49 (Y): CA 60.713 60.713 61.309 -0.596 RESID 49 (Y): CB 37.613 37.613 38.282 -0.670 RESID 49 (Y): H 7.226 7.226 7.632 -0.406 RESID 50 (L): N 120.180 120.180 119.216 0.964 RESID 50 (L): HA 4.077 4.077 4.103 -0.026 RESID 50 (L): C 177.830 177.830 178.924 -1.094 RESID 50 (L): CA 58.139 58.139 57.830 0.309 RESID 50 (L): CB 41.229 41.229 42.086 -0.857 RESID 50 (L): H 7.456 7.456 7.885 -0.429 RESID 51 (T): N 115.985 115.985 115.173 0.812 RESID 51 (T): HA 3.961 3.961 4.026 -0.065 RESID 51 (T): C 176.085 176.085 176.943 -0.858 RESID 51 (T): CA 66.997 66.997 67.043 -0.046 RESID 51 (T): CB 68.571 68.571 68.617 -0.046 RESID 51 (T): H 8.048 8.048 7.926 0.122 RESID 52 (E): N 121.979 121.979 120.468 1.511 RESID 52 (E): HA 4.183 4.183 4.090 0.093 RESID 52 (E): C 178.558 178.558 177.854 0.704 RESID 52 (E): CA 60.443 60.443 58.706 1.737 RESID 52 (E): CB 28.770 28.770 29.589 -0.819 RESID 52 (E): H 7.467 7.467 8.099 -0.632 RESID 53 (A): N 123.055 123.055 122.250 0.805 RESID 53 (A): HA 4.332 4.332 4.204 0.128 RESID 53 (A): C 179.511 179.511 179.492 0.019 RESID 53 (A): CA 55.429 55.429 54.835 0.594 RESID 53 (A): CB 17.029 17.029 18.404 -1.375 RESID 53 (A): H 8.063 8.063 7.591 0.472 RESID 54 (E): N 116.721 116.721 119.166 -2.445 RESID 54 (E): HA 3.898 3.898 4.121 -0.223 RESID 54 (E): C 180.024 180.024 178.815 1.209 RESID 54 (E): CA 60.324 60.324 59.586 0.738 RESID 54 (E): CB 28.967 28.967 29.777 -0.810 RESID 54 (E): H 8.396 8.396 8.214 0.182 RESID 55 (E): N 122.383 122.383 118.737 3.646 RESID 55 (E): HA 4.024 4.024 4.259 -0.235 RESID 55 (E): C 179.390 179.390 179.287 0.103 RESID 55 (E): CA 59.609 59.609 58.860 0.749 RESID 55 (E): CB 29.203 29.203 29.563 -0.360 RESID 55 (E): H 8.509 8.509 7.782 0.727 RESID 56 (S): N 118.392 118.392 115.078 3.314 RESID 56 (S): HA 3.806 3.806 4.296 -0.490 RESID 56 (S): C 176.327 176.327 176.033 0.294 RESID 56 (S): CA 62.239 62.239 60.923 1.316 RESID 56 (S): CB 63.549 63.549 62.785 0.764 RESID 56 (S): H 8.920 8.920 7.580 1.340 RESID 57 (L): N 122.726 122.726 122.125 0.601 RESID 57 (L): HA 4.069 4.069 4.193 -0.124 RESID 57 (L): C 178.015 178.015 178.148 -0.133 RESID 57 (L): CA 58.403 58.403 57.393 1.010 RESID 57 (L): CB 40.841 40.841 42.090 -1.249 RESID 57 (L): H 7.990 7.990 7.497 0.493 RESID 58 (T): N 117.384 117.384 111.556 5.828 RESID 58 (T): HA 4.237 4.237 4.050 0.187 RESID 58 (T): C 177.853 177.853 176.643 1.210 RESID 58 (T): CA 66.700 66.700 66.021 0.679 RESID 58 (T): CB 68.472 68.472 68.758 -0.286 RESID 58 (T): H 8.036 8.036 7.766 0.270 RESID 59 (H): N 121.598 121.598 121.072 0.526 RESID 59 (H): CA 58.257 58.257 59.170 -0.913 RESID 59 (H): CB 30.241 30.241 30.142 0.099 RESID 59 (H): H 8.306 8.306 7.729 0.577 RESID 61 (E): HA 3.731 3.731 3.951 -0.220 RESID 61 (E): C 178.397 178.397 178.204 0.193 RESID 61 (E): CA 60.559 60.559 59.255 1.304 RESID 61 (E): CB 29.474 29.474 29.366 0.108 RESID 62 (A): N 120.523 120.523 121.612 -1.089 RESID 62 (A): HA 4.206 4.206 4.015 0.191 RESID 62 (A): C 178.841 178.841 178.646 0.195 RESID 62 (A): CA 55.461 55.461 54.697 0.764 RESID 62 (A): CB 17.776 17.776 18.494 -0.718 RESID 62 (A): H 7.727 7.727 7.395 0.332 RESID 63 (A): N 120.024 120.024 119.174 0.850 RESID 63 (A): HA 4.182 4.182 4.383 -0.202 RESID 63 (A): C 179.925 179.925 179.334 0.591 RESID 63 (A): CA 55.331 55.331 54.275 1.056 RESID 63 (A): CB 18.250 18.250 19.275 -1.025 RESID 63 (A): H 7.834 7.834 7.503 0.331 RESID 64 (V): N 119.517 119.517 115.379 4.138 RESID 64 (V): HA 3.517 3.517 3.754 -0.237 RESID 64 (V): C 179.711 179.711 177.008 2.703 RESID 64 (V): CA 66.214 66.214 64.818 1.396 RESID 64 (V): CB 31.623 31.623 31.477 0.146 RESID 64 (V): H 8.505 8.505 7.346 1.159 RESID 65 (N): N 119.510 119.510 116.979 2.531 RESID 65 (N): HA 4.443 4.443 4.142 0.301 RESID 65 (N): C 177.042 177.042 177.560 -0.518 RESID 65 (N): CA 55.956 55.956 55.771 0.185 RESID 65 (N): CB 38.308 38.308 38.248 0.060 RESID 65 (N): H 8.104 8.104 7.774 0.330 RESID 66 (Q): N 116.880 116.880 118.962 -2.082 RESID 66 (Q): HA 4.247 4.247 4.396 -0.149 RESID 66 (Q): C 176.836 176.836 177.144 -0.308 RESID 66 (Q): CA 56.373 56.373 57.589 -1.216 RESID 66 (Q): CB 29.380 29.380 30.304 -0.924 RESID 66 (Q): H 7.936 7.936 7.534 0.402 RESID 67 (G): N 108.555 108.555 108.441 0.114 RESID 67 (G): C 174.530 174.530 173.742 0.788 RESID 67 (G): CA 46.264 46.264 44.709 1.555 RESID 67 (G): H 7.878 7.878 7.894 -0.016 RESID 68 (D): N 119.205 119.205 121.765 -2.560 RESID 68 (D): HA 4.768 4.768 4.881 -0.113 RESID 68 (D): C 175.429 175.429 175.560 -0.131 RESID 68 (D): CA 52.329 52.329 53.889 -1.560 RESID 68 (D): CB 40.169 40.169 41.743 -1.575 RESID 68 (D): H 7.719 7.719 7.833 -0.114 RESID 69 (A): N 127.348 127.348 128.765 -1.417 RESID 69 (A): HA 3.926 3.926 4.150 -0.224 RESID 69 (A): C 180.433 180.433 178.661 1.772 RESID 69 (A): CA 55.674 55.674 54.578 1.096 RESID 69 (A): CB 19.046 19.046 19.023 0.023 RESID 69 (A): H 8.192 8.192 8.761 -0.569 RESID 70 (T): N 114.481 114.481 113.846 0.635 RESID 70 (T): HA 4.002 4.002 4.076 -0.074 RESID 70 (T): C 176.469 176.469 176.435 0.034 RESID 70 (T): CA 66.005 66.005 67.032 -1.027 RESID 70 (T): CB 68.600 68.600 68.715 -0.115 RESID 70 (T): H 8.411 8.411 8.556 -0.145 RESID 71 (R): N 123.465 123.465 121.090 2.375 RESID 71 (R): HA 4.146 4.146 4.476 -0.330 RESID 71 (R): C 178.134 178.134 178.585 -0.451 RESID 71 (R): CA 58.685 58.685 58.997 -0.312 RESID 71 (R): CB 30.608 30.608 30.087 0.521 RESID 71 (R): H 7.479 7.479 7.760 -0.281 RESID 72 (V): N 118.464 118.464 120.495 -2.031 RESID 72 (V): HA 3.317 3.317 3.766 -0.449 RESID 72 (V): C 176.705 176.705 177.658 -0.953 RESID 72 (V): CA 67.074 67.074 66.599 0.475 RESID 72 (V): CB 31.990 31.990 31.887 0.103 RESID 72 (V): H 8.226 8.226 7.496 0.730 RESID 73 (A): N 118.705 118.705 122.328 -3.623 RESID 73 (A): HA 4.004 4.004 4.035 -0.031 RESID 73 (A): C 180.225 180.225 179.135 1.090 RESID 73 (A): CA 55.396 55.396 55.358 0.037 RESID 73 (A): CB 18.051 18.051 18.493 -0.442 RESID 73 (A): H 7.569 7.569 7.826 -0.257 RESID 74 (W): N 117.992 117.992 119.743 -1.751 RESID 74 (W): HA 4.290 4.290 4.388 -0.098 RESID 74 (W): C 179.152 179.152 177.172 1.980 RESID 74 (W): CA 61.147 61.147 59.641 1.506 RESID 74 (W): CB 29.408 29.408 29.584 -0.176 RESID 74 (W): H 7.698 7.698 7.978 -0.280 RESID 75 (L): N 120.018 120.018 120.718 -0.700 RESID 75 (L): HA 3.802 3.802 3.620 0.182 RESID 75 (L): C 179.167 179.167 178.711 0.456 RESID 75 (L): CA 57.770 57.770 57.203 0.567 RESID 75 (L): CB 43.478 43.478 41.052 2.426 RESID 75 (L): H 8.701 8.701 7.487 1.214 RESID 76 (A): N 121.674 121.674 121.708 -0.034 RESID 76 (A): HA 3.849 3.849 3.936 -0.087 RESID 76 (A): C 179.966 179.966 179.730 0.236 RESID 76 (A): CA 55.837 55.837 55.130 0.707 RESID 76 (A): CB 18.139 18.139 18.180 -0.041 RESID 76 (A): H 8.918 8.918 8.109 0.809 RESID 77 (E): N 118.509 118.509 118.087 0.422 RESID 77 (E): HA 3.909 3.909 4.019 -0.110 RESID 77 (E): C 178.967 178.967 179.125 -0.158 RESID 77 (E): CA 59.363 59.363 59.214 0.149 RESID 77 (E): CB 29.436 29.436 29.597 -0.161 RESID 77 (E): H 7.495 7.495 7.969 -0.474 RESID 78 (R): N 121.040 121.040 119.497 1.543 RESID 78 (R): HA 3.796 3.796 4.020 -0.224 RESID 78 (R): C 178.108 178.108 178.362 -0.254 RESID 78 (R): CA 58.581 58.581 58.870 -0.289 RESID 78 (R): CB 29.491 29.491 29.965 -0.474 RESID 78 (R): H 7.709 7.709 7.464 0.245 RESID 79 (L): N 119.560 119.560 120.072 -0.512 RESID 79 (L): HA 4.253 4.253 4.022 0.231 RESID 79 (L): C 178.451 178.451 178.154 0.297 RESID 79 (L): CA 57.432 57.432 57.489 -0.057 RESID 79 (L): CB 41.446 41.446 41.917 -0.471 RESID 79 (L): H 8.562 8.562 7.754 0.808 RESID 80 (A): N 120.047 120.047 120.652 -0.605 RESID 80 (A): HA 3.822 3.822 4.008 -0.186 RESID 80 (A): C 179.778 179.778 179.389 0.389 RESID 80 (A): CA 56.013 56.013 54.900 1.113 RESID 80 (A): CB 17.750 17.750 18.072 -0.322 RESID 80 (A): H 8.073 8.073 7.577 0.496 RESID 81 (A): N 119.605 119.605 120.725 -1.120 RESID 81 (A): HA 4.121 4.121 4.351 -0.230 RESID 81 (A): C 180.969 180.969 179.718 1.251 RESID 81 (A): CA 55.027 55.027 54.359 0.668 RESID 81 (A): CB 18.265 18.265 18.631 -0.366 RESID 81 (A): H 7.517 7.517 7.560 -0.043 RESID 82 (Q): N 120.268 120.268 117.610 2.658 RESID 82 (Q): HA 3.577 3.577 4.041 -0.464 RESID 82 (Q): C 178.713 178.713 178.433 0.280 RESID 82 (Q): CA 59.724 59.724 58.554 1.170 RESID 82 (Q): CB 28.109 28.109 28.812 -0.703 RESID 82 (Q): H 8.290 8.290 7.621 0.669 RESID 83 (I): N 118.450 118.450 120.871 -2.421 RESID 83 (I): HA 3.541 3.541 3.629 -0.088 RESID 83 (I): C 177.811 177.811 177.887 -0.076 RESID 83 (I): CA 65.755 65.755 65.288 0.467 RESID 83 (I): CB 38.379 38.379 37.815 0.564 RESID 83 (I): H 8.779 8.779 7.636 1.143 RESID 84 (E): N 118.709 118.709 119.005 -0.296 RESID 84 (E): HA 3.953 3.953 4.008 -0.055 RESID 84 (E): C 178.940 178.940 179.108 -0.168 RESID 84 (E): CA 59.557 59.557 59.332 0.225 RESID 84 (E): CB 29.321 29.321 29.199 0.122 RESID 84 (E): H 7.885 7.885 7.703 0.182 RESID 85 (A): N 120.392 120.392 121.888 -1.496 RESID 85 (A): HA 4.156 4.156 4.184 -0.028 RESID 85 (A): C 181.291 181.291 179.537 1.754 RESID 85 (A): CA 55.262 55.262 54.748 0.513 RESID 85 (A): CB 18.839 18.839 18.918 -0.079 RESID 85 (A): H 8.013 8.013 7.564 0.449 RESID 86 (L): N 118.589 118.589 118.375 0.214 RESID 86 (L): HA 4.051 4.051 4.178 -0.127 RESID 86 (L): C 178.323 178.323 179.344 -1.021 RESID 86 (L): CA 58.121 58.121 57.742 0.379 RESID 86 (L): CB 42.757 42.757 41.863 0.894 RESID 86 (L): H 8.266 8.266 8.038 0.228 RESID 87 (Q): N 119.915 119.915 117.980 1.935 RESID 87 (Q): HA 3.716 3.716 4.001 -0.285 RESID 87 (Q): C 178.971 178.971 178.603 0.368 RESID 87 (Q): CA 59.810 59.810 59.155 0.655 RESID 87 (Q): CB 28.316 28.316 28.717 -0.401 RESID 87 (Q): H 8.933 8.933 7.851 1.082 RESID 88 (R): N 118.312 118.312 119.531 -1.219 RESID 88 (R): HA 4.058 4.058 4.153 -0.095 RESID 88 (R): C 179.306 179.306 178.566 0.740 RESID 88 (R): CA 59.434 59.434 58.981 0.453 RESID 88 (R): CB 30.288 30.288 30.427 -0.140 RESID 88 (R): H 7.975 7.975 7.715 0.260 RESID 89 (E): N 119.678 119.678 119.029 0.649 RESID 89 (E): HA 4.180 4.180 4.149 0.031 RESID 89 (E): C 178.781 178.781 178.057 0.724 RESID 89 (E): CA 58.180 58.180 58.876 -0.696 RESID 89 (E): CB 29.526 29.526 29.686 -0.160 RESID 89 (E): H 7.729 7.729 7.657 0.072 RESID 90 (A): N 121.010 121.010 120.679 0.331 RESID 90 (A): HA 3.918 3.918 4.239 -0.321 RESID 90 (A): C 177.601 177.601 178.706 -1.105 RESID 90 (A): CA 54.499 54.499 54.530 -0.031 RESID 90 (A): CB 18.320 18.320 18.867 -0.547 RESID 90 (A): H 8.294 8.294 7.602 0.692 RESID 91 (A): N 119.888 119.888 120.449 -0.561 RESID 91 (A): HA 4.167 4.167 4.183 -0.016 RESID 91 (A): C 179.459 179.459 179.207 0.252 RESID 91 (A): CA 54.453 54.453 54.470 -0.017 RESID 91 (A): CB 18.452 18.452 18.590 -0.139 RESID 91 (A): H 7.809 7.809 7.739 0.070 RESID 92 (T): N 112.361 112.361 110.487 1.874 RESID 92 (T): HA 4.079 4.079 4.228 -0.149 RESID 92 (T): C 175.581 175.581 176.201 -0.620 RESID 92 (T): CA 64.462 64.462 64.137 0.325 RESID 92 (T): CB 69.311 69.311 69.202 0.109 RESID 92 (T): H 7.746 7.746 7.822 -0.076 RESID 93 (A): N 124.435 124.435 124.473 -0.038 RESID 93 (A): HA 4.160 4.160 4.328 -0.168 RESID 93 (A): C 178.916 178.916 178.954 -0.038 RESID 93 (A): CA 54.192 54.192 54.719 -0.527 RESID 93 (A): CB 19.195 19.195 18.304 0.891 RESID 93 (A): H 8.014 8.014 7.691 0.323 RESID 94 (T): N 111.825 111.825 112.641 -0.816 RESID 94 (T): HA 4.081 4.081 3.926 0.155 RESID 94 (T): C 175.073 175.073 175.048 0.025 RESID 94 (T): CA 63.792 63.792 64.426 -0.634 RESID 94 (T): CB 69.500 69.500 68.708 0.792 RESID 94 (T): H 7.831 7.831 7.716 0.115 RESID 95 (L): N 122.996 122.996 121.289 1.707 RESID 95 (L): HA 4.220 4.220 4.212 0.008 RESID 95 (L): C 177.650 177.650 178.345 -0.695 RESID 95 (L): CA 56.214 56.214 56.519 -0.305 RESID 95 (L): CB 42.163 42.163 42.126 0.037 RESID 95 (L): H 7.725 7.725 7.251 0.474 RESID 96 (R): N 119.935 119.935 116.287 3.648 RESID 96 (R): CA 56.498 56.498 57.876 -1.378 RESID 96 (R): CB 30.354 30.354 30.451 -0.097 RESID 96 (R): H 7.986 7.986 7.812 0.174 RESID 97 (R): HA 4.214 4.214 4.606 -0.392 RESID 97 (R): C 176.534 176.534 175.653 0.881 RESID 97 (R): CA 57.993 57.993 55.504 2.489 RESID 97 (R): CB 30.462 30.462 29.797 0.665 RESID 98 (H): N 120.885 120.885 116.605 4.280 RESID 98 (H): HA 4.531 4.531 4.716 -0.185 RESID 98 (H): C 175.616 175.616 175.211 0.405 RESID 98 (H): CA 56.712 56.712 56.460 0.252 RESID 98 (H): CB 30.436 30.436 30.541 -0.105 RESID 98 (H): H 7.985 7.985 8.142 -0.157 RESID 99 (E): N 121.579 121.579 119.009 2.570 RESID 99 (E): HA 4.170 4.170 4.300 -0.130 RESID 99 (E): C 176.359 176.359 176.517 -0.158 RESID 99 (E): CA 57.113 57.113 57.546 -0.433 RESID 99 (E): CB 30.204 30.204 30.470 -0.266 RESID 99 (E): H 8.333 8.333 8.172 0.161 RESID 100 (N): N 118.944 118.944 116.972 1.972 RESID 100 (N): HA 4.622 4.622 4.853 -0.231 RESID 100 (N): C 175.239 175.239 176.157 -0.918 RESID 100 (N): CA 53.455 53.455 54.222 -0.767 RESID 100 (N): CB 38.866 38.866 39.367 -0.501 RESID 100 (N): H 8.394 8.394 8.749 -0.355 RESID 101 (A): N 123.286 123.286 122.414 0.872 RESID 101 (A): HA 4.161 4.161 4.307 -0.146 RESID 101 (A): C 177.232 177.232 178.097 -0.865 RESID 101 (A): CA 53.210 53.210 53.470 -0.260 RESID 101 (A): CB 19.177 19.177 18.958 0.219 RESID 101 (A): H 8.063 8.063 8.426 -0.363 RESID 102 (H): N 116.894 116.894 117.911 -1.017 RESID 102 (H): HA 4.556 4.556 4.465 0.091 RESID 102 (H): C 178.255 178.255 176.815 1.440 RESID 102 (H): CA 58.376 58.376 59.140 -0.764 RESID 102 (H): CB 30.152 30.152 29.582 0.570 RESID 102 (H): H 8.200 8.200 8.181 0.019 RESID 103 (L): N 124.186 124.186 118.865 5.321 RESID 103 (L): HA 4.090 4.090 4.139 -0.049 RESID 103 (L): CA 58.459 58.459 58.762 -0.303 RESID 103 (L): CB 41.211 41.211 40.411 0.800 RESID 103 (L): H 8.661 8.661 8.355 0.306 RESID 104 (P): HA 4.309 4.309 4.453 -0.144 RESID 104 (P): C 177.863 177.863 176.603 1.260 RESID 104 (P): CA 64.059 64.059 62.896 1.163 RESID 104 (P): CB 31.861 31.861 31.577 0.284 RESID 105 (G): N 108.757 108.757 106.161 2.596 RESID 105 (G): C 175.315 175.315 173.255 2.060 RESID 105 (G): CA 46.047 46.047 45.425 0.622 RESID 105 (G): H 8.699 8.699 7.431 1.268 RESID 106 (G): N 108.954 108.954 111.083 -2.129 RESID 106 (G): CA 46.566 46.566 45.982 0.584 RESID 106 (G): H 8.267 8.267 8.325 -0.058 RESID 108 (L): HA 4.004 4.004 4.045 -0.041 RESID 108 (L): C 178.535 178.535 178.723 -0.188 RESID 108 (L): CA 57.940 57.940 57.560 0.380 RESID 108 (L): CB 42.040 42.040 41.406 0.634 RESID 109 (H): N 117.872 117.872 117.204 0.668 RESID 109 (H): HA 4.074 4.074 4.268 -0.194 RESID 109 (H): C 178.079 178.079 176.483 1.596 RESID 109 (H): CA 60.604 60.604 60.605 -0.001 RESID 109 (H): CB 30.100 30.100 28.978 1.122 RESID 109 (H): H 8.122 8.122 7.971 0.151 RESID 110 (A): N 122.573 122.573 122.176 0.397 RESID 110 (A): HA 4.144 4.144 4.323 -0.179 RESID 110 (A): C 179.952 179.952 179.247 0.705 RESID 110 (A): CA 54.979 54.979 54.783 0.196 RESID 110 (A): CB 17.982 17.982 18.652 -0.670 RESID 110 (A): H 7.850 7.850 7.729 0.121 RESID 111 (R): N 119.357 119.357 118.489 0.868 RESID 111 (R): HA 3.888 3.888 3.886 0.002 RESID 111 (R): C 177.596 177.596 179.056 -1.460 RESID 111 (R): CA 58.417 58.417 58.606 -0.189 RESID 111 (R): CB 30.090 30.090 29.797 0.292 RESID 111 (R): H 7.904 7.904 7.444 0.460 RESID 112 (L): N 119.046 119.046 119.680 -0.634 RESID 112 (L): HA 4.013 4.013 3.922 0.091 RESID 112 (L): C 178.001 178.001 178.596 -0.595 RESID 112 (L): CA 58.597 58.597 58.529 0.068 RESID 112 (L): CB 41.529 41.529 41.895 -0.366 RESID 112 (L): H 8.174 8.174 8.254 -0.080 RESID 113 (A): N 119.436 119.436 118.939 0.497 RESID 113 (A): CA 55.060 55.060 54.649 0.411 RESID 113 (A): CB 17.887 17.887 18.789 -0.902 RESID 113 (A): H 7.676 7.676 8.094 -0.418 RESID 121 (R): HA 4.077 4.077 4.119 -0.042 RESID 121 (R): C 179.291 179.291 178.618 0.673 RESID 121 (R): CA 59.527 59.527 58.794 0.733 RESID 121 (R): CB 30.210 30.210 30.073 0.137 RESID 122 (L): N 121.026 121.026 119.748 1.278 RESID 122 (L): HA 3.966 3.966 4.084 -0.118 RESID 122 (L): C 179.517 179.517 179.203 0.314 RESID 122 (L): CA 58.000 58.000 57.719 0.280 RESID 122 (L): CB 42.883 42.883 41.867 1.016 RESID 122 (L): H 8.661 8.661 7.580 1.081 RESID 123 (L): N 119.671 119.671 119.045 0.626 RESID 123 (L): HA 3.901 3.901 3.999 -0.098 RESID 123 (L): C 179.233 179.233 178.386 0.847 RESID 123 (L): CA 58.229 58.229 57.433 0.796 RESID 123 (L): CB 42.000 42.000 41.708 0.292 RESID 123 (L): H 8.579 8.579 7.645 0.934 RESID 124 (A): N 121.750 121.750 122.450 -0.700 RESID 124 (A): HA 4.178 4.178 3.969 0.209 RESID 124 (A): C 181.255 181.255 179.654 1.601 RESID 124 (A): CA 55.338 55.338 55.015 0.323 RESID 124 (A): CB 17.837 17.837 18.019 -0.182 RESID 124 (A): H 7.780 7.780 7.489 0.291 RESID 125 (M): N 118.687 118.687 116.962 1.725 RESID 125 (M): HA 4.127 4.127 4.082 0.045 RESID 125 (M): C 178.615 178.615 178.682 -0.067 RESID 125 (M): CA 59.278 59.278 59.051 0.227 RESID 125 (M): CB 34.085 34.085 32.718 1.367 RESID 125 (M): H 8.104 8.104 7.720 0.384 RESID 126 (K): N 121.762 121.762 118.211 3.551 RESID 126 (K): HA 3.700 3.700 3.946 -0.246 RESID 126 (K): C 177.479 177.479 178.868 -1.389 RESID 126 (K): CA 60.775 60.775 59.608 1.167 RESID 126 (K): CB 32.952 32.952 32.071 0.881 RESID 126 (K): H 8.824 8.824 7.543 1.281 RESID 127 (N): N 117.520 117.520 118.186 -0.666 RESID 127 (N): CA 56.627 56.627 56.499 0.128 RESID 127 (N): CB 38.716 38.716 38.584 0.132 RESID 127 (N): H 8.578 8.578 8.082 0.496 RESID 130 (E): C 179.911 179.911 178.719 1.192 RESID 130 (E): CA 60.226 60.226 59.509 0.717 RESID 131 (Q): N 120.204 120.204 118.638 1.566 RESID 131 (Q): HA 4.075 4.075 4.069 0.006 RESID 131 (Q): C 178.766 178.766 178.663 0.103 RESID 131 (Q): CA 59.058 59.058 58.873 0.185 RESID 131 (Q): CB 28.111 28.111 28.663 -0.552 RESID 131 (Q): H 7.990 7.990 7.720 0.270 RESID 132 (R): N 118.672 118.672 119.484 -0.812 RESID 132 (R): CA 58.869 58.869 59.229 -0.360 RESID 132 (R): CB 30.943 30.943 30.300 0.643 RESID 132 (R): H 7.697 7.697 7.627 0.070 RESID 134 (A): HA 3.900 3.900 3.850 0.050 RESID 134 (A): C 178.828 178.828 179.158 -0.330 RESID 134 (A): CA 54.432 54.432 54.659 -0.227 RESID 134 (A): CB 18.043 18.043 18.332 -0.289 RESID 135 (E): N 115.151 115.151 116.685 -1.534 RESID 135 (E): HA 4.027 4.027 4.278 -0.251 RESID 135 (E): C 177.360 177.360 178.527 -1.167 RESID 135 (E): CA 58.338 58.338 58.034 0.304 RESID 135 (E): CB 30.388 30.388 30.316 0.072 RESID 135 (E): H 7.148 7.148 7.733 -0.585 RESID 136 (R): N 116.876 116.876 117.867 -0.991 RESID 136 (R): HA 4.219 4.219 4.384 -0.165 RESID 136 (R): C 175.302 175.302 176.429 -1.127 RESID 136 (R): CA 56.057 56.057 56.373 -0.316 RESID 136 (R): CB 31.929 31.929 31.458 0.471 RESID 136 (R): H 7.712 7.712 7.708 0.004 RESID 137 (H): N 120.683 120.683 117.010 3.673 RESID 137 (H): HA 3.452 3.452 3.897 -0.445 RESID 137 (H): C 174.329 174.329 174.192 0.137 RESID 137 (H): CA 55.542 55.542 56.974 -1.432 RESID 137 (H): CB 26.790 26.790 27.434 -0.644 RESID 137 (H): H 8.557 8.557 7.734 0.824 RESID 138 (D): N 121.628 121.628 119.628 2.000 RESID 138 (D): HA 4.950 4.950 4.846 0.104 RESID 138 (D): CA 52.035 52.035 53.033 -0.998 RESID 138 (D): CB 43.368 43.368 41.944 1.424 RESID 138 (D): H 7.174 7.174 8.044 -0.870 RESID 139 (P): HA 4.510 4.510 4.283 0.227 RESID 139 (P): C 179.265 179.265 178.099 1.166 RESID 139 (P): CA 64.951 64.951 64.912 0.039 RESID 139 (P): CB 32.417 32.417 32.102 0.315 RESID 140 (Q): N 118.823 118.823 116.991 1.832 RESID 140 (Q): HA 4.088 4.088 4.187 -0.099 RESID 140 (Q): C 179.061 179.061 178.348 0.713 RESID 140 (Q): CA 58.815 58.815 58.860 -0.045 RESID 140 (Q): CB 27.887 27.887 28.393 -0.506 RESID 140 (Q): H 8.669 8.669 8.756 -0.087 RESID 141 (L): N 120.109 120.109 118.226 1.883 RESID 141 (L): HA 4.151 4.151 4.548 -0.397 RESID 141 (L): C 178.743 178.743 178.559 0.184 RESID 141 (L): CA 57.359 57.359 56.810 0.549 RESID 141 (L): CB 42.759 42.759 41.598 1.161 RESID 141 (L): H 7.661 7.661 7.524 0.137 RESID 142 (A): N 120.460 120.460 122.537 -2.077 RESID 142 (A): HA 3.613 3.613 3.930 -0.317 RESID 142 (A): C 180.268 180.268 179.361 0.907 RESID 142 (A): CA 55.433 55.433 54.544 0.888 RESID 142 (A): CB 17.591 17.591 18.445 -0.854 RESID 142 (A): H 7.437 7.437 7.901 -0.464 RESID 143 (R): N 117.259 117.259 118.113 -0.854 RESID 143 (R): CA 59.331 59.331 59.750 -0.419 RESID 143 (R): H 7.534 7.534 7.961 -0.427 RESID 144 (E): C 179.443 179.443 179.114 0.329 RESID 144 (E): CA 59.745 59.745 59.141 0.604 RESID 144 (E): H 7.810 7.810 7.560 0.250 RESID 145 (I): N 121.035 121.035 119.688 1.347 RESID 145 (I): HA 3.410 3.410 3.663 -0.253 RESID 145 (I): C 177.819 177.819 178.047 -0.228 RESID 145 (I): CA 66.770 66.770 65.376 1.394 RESID 145 (I): CB 38.000 38.000 37.884 0.116 RESID 145 (I): H 8.316 8.316 8.173 0.143 RESID 146 (T): N 116.220 116.220 116.196 0.024 RESID 146 (T): HA 3.983 3.983 3.885 0.098 RESID 146 (T): C 176.625 176.625 176.241 0.384 RESID 146 (T): CA 66.794 66.794 67.652 -0.858 RESID 146 (T): CB 68.784 68.784 68.585 0.199 RESID 146 (T): H 7.952 7.952 7.488 0.464 RESID 147 (A): N 123.814 123.814 123.656 0.158 RESID 147 (A): CA 55.152 55.152 54.801 0.351 RESID 147 (A): CB 18.042 18.042 18.293 -0.251 RESID 147 (A): H 7.770 7.770 7.657 0.113 RESID 149 (D): HA 4.467 4.467 4.317 0.150 RESID 149 (D): C 179.324 179.324 178.311 1.013 RESID 149 (D): CA 56.626 56.626 58.658 -2.033 RESID 149 (D): CB 40.891 40.891 40.646 0.245 RESID 150 (E): N 120.914 120.914 119.716 1.198 RESID 150 (E): HA 4.071 4.071 4.113 -0.042 RESID 150 (E): C 179.556 179.556 178.800 0.756 RESID 150 (E): CA 59.908 59.908 58.845 1.063 RESID 150 (E): CB 29.215 29.215 29.657 -0.442 RESID 150 (E): H 7.982 7.982 7.624 0.358 RESID 151 (R): N 119.607 119.607 119.228 0.379 RESID 151 (R): HA 3.935 3.935 4.127 -0.192 RESID 151 (R): C 179.660 179.660 178.889 0.771 RESID 151 (R): CA 59.742 59.742 58.252 1.490 RESID 151 (R): CB 30.972 30.972 30.005 0.967 RESID 151 (R): H 7.841 7.841 7.489 0.352 RESID 152 (L): N 123.664 123.664 120.059 3.605 RESID 152 (L): HA 3.856 3.856 4.132 -0.276 RESID 152 (L): C 178.669 178.669 178.074 0.595 RESID 152 (L): CA 58.514 58.514 58.496 0.018 RESID 152 (L): CB 42.154 42.154 41.894 0.260 RESID 152 (L): H 8.990 8.990 8.038 0.952 RESID 153 (T): N 118.182 118.182 111.954 6.228 RESID 153 (T): HA 3.820 3.820 4.040 -0.220 RESID 153 (T): C 177.109 177.109 176.836 0.273 RESID 153 (T): CA 67.143 67.143 65.649 1.494 RESID 153 (T): CB 68.466 68.466 68.630 -0.164 RESID 153 (T): H 8.466 8.466 7.593 0.873 RESID 154 (R): N 121.725 121.725 122.381 -0.656 RESID 154 (R): HA 4.039 4.039 4.159 -0.120 RESID 154 (R): C 178.900 178.900 178.494 0.406 RESID 154 (R): CA 59.984 59.984 59.251 0.733 RESID 154 (R): H 7.819 7.819 8.111 -0.292 RESID 155 (C): N 121.649 121.649 117.633 4.016 RESID 155 (C): HA 4.081 4.081 4.128 -0.047 RESID 155 (C): C 176.250 176.250 176.092 0.158 RESID 155 (C): CA 62.185 62.185 63.601 -1.416 RESID 155 (C): CB 26.681 26.681 27.384 -0.703 RESID 155 (C): H 8.348 8.348 8.193 0.155 RESID 156 (R): N 119.140 119.140 119.688 -0.548 RESID 156 (R): HA 3.909 3.909 3.743 0.166 RESID 156 (R): C 179.713 179.713 178.096 1.617 RESID 156 (R): CA 60.642 60.642 59.665 0.977 RESID 156 (R): CB 29.554 29.554 29.809 -0.255 RESID 156 (R): H 8.750 8.750 7.614 1.136 RESID 157 (T): N 118.686 118.686 114.963 3.723 RESID 157 (T): HA 4.212 4.212 4.085 0.127 RESID 157 (T): C 175.633 175.633 175.971 -0.338 RESID 157 (T): CA 66.644 66.644 65.993 0.651 RESID 157 (T): CB 68.616 68.616 68.332 0.284 RESID 157 (T): H 8.262 8.262 7.499 0.763 RESID 158 (A): N 125.837 125.837 124.134 1.703 RESID 158 (A): C 181.302 181.302 179.759 1.543 RESID 158 (A): CA 55.429 55.429 54.803 0.626 RESID 158 (A): CB 16.778 16.778 18.073 -1.295 RESID 158 (A): H 7.578 7.578 7.400 0.178 RESID 159 (I): N 122.301 122.301 119.409 2.892 RESID 159 (I): HA 3.384 3.384 3.617 -0.233 RESID 159 (I): C 176.987 176.987 177.988 -1.001 RESID 159 (I): CA 66.971 66.971 64.747 2.224 RESID 159 (I): H 8.488 8.488 7.843 0.645 RESID 160 (A): N 122.204 122.204 122.205 -0.001 RESID 160 (A): CA 55.284 55.284 54.866 0.418 RESID 160 (A): CB 17.952 17.952 18.563 -0.611 RESID 160 (A): H 7.918 7.918 7.626 0.292 RESID 164 (R): HA 4.101 4.101 4.313 -0.212 RESID 164 (R): C 178.642 178.642 178.406 0.236 RESID 164 (R): CA 58.824 58.824 59.059 -0.235 RESID 164 (R): CB 30.200 30.200 30.195 0.005 RESID 164 (R): H 7.960 7.960 7.658 0.302 RESID 165 (A): N 122.080 122.080 121.919 0.161 RESID 165 (A): HA 4.117 4.117 4.192 -0.075 RESID 165 (A): C 180.031 180.031 179.147 0.884 RESID 165 (A): CA 54.751 54.751 54.566 0.185 RESID 165 (A): CB 18.680 18.680 18.370 0.310 RESID 165 (A): H 7.642 7.642 7.526 0.116 RESID 166 (L): N 118.952 118.952 117.886 1.066 RESID 166 (L): CA 57.102 57.102 57.547 -0.445 RESID 166 (L): CB 42.559 42.559 42.250 0.309 RESID 166 (L): H 7.997 7.997 7.522 0.475 RESID 167 (E): HA 4.037 4.037 3.954 0.083 RESID 167 (E): C 177.524 177.524 178.596 -1.072 RESID 167 (E): CA 58.378 58.378 58.613 -0.235 RESID 167 (E): CB 29.797 29.797 29.479 0.318 RESID 168 (R): N 117.043 117.043 120.056 -3.013 RESID 168 (R): HA 4.228 4.228 4.105 0.123 RESID 168 (R): C 176.836 176.836 176.553 0.283 RESID 168 (R): CA 57.002 57.002 58.685 -1.683 RESID 168 (R): CB 30.553 30.553 30.371 0.182 RESID 168 (R): H 7.561 7.561 7.707 -0.146 RESID 169 (I): N 118.035 118.035 114.757 3.278 RESID 169 (I): HA 4.218 4.218 4.558 -0.340 RESID 169 (I): C 176.330 176.330 175.303 1.027 RESID 169 (I): CA 61.797 61.797 58.878 2.919 RESID 169 (I): CB 38.625 38.625 38.693 -0.068 RESID 169 (I): H 7.581 7.581 7.375 0.206 RESID 170 (T): N 116.777 116.777 115.501 1.276 RESID 170 (T): HA 4.284 4.284 4.516 -0.232 RESID 170 (T): C 173.561 173.561 174.542 -0.981 RESID 170 (T): CA 62.181 62.181 61.649 0.532 RESID 170 (T): CB 69.953 69.953 68.567 1.386 RESID 170 (T): H 7.915 7.915 8.176 -0.261 N HA C CA CB H RESID 5 (L): -3.518 ----- ----- 0.745 -1.127 -0.602 RESID 6 (L): ----- ----- -0.557 0.247 0.272 ----- RESID 7 (L): -1.290 -0.135 -0.814 0.499 0.296 -0.168 RESID 8 (Q): -0.580 -0.120 0.365 -0.355 -0.363 -0.882 RESID 9 (S): -2.487 -0.038 -3.011 -1.103 -0.096 0.389 RESID 10 (L): -0.703 ----- -1.329 0.350 -0.327 -0.158 RESID 11 (K): 1.059 -0.186 0.673 1.368 0.242 0.475 RESID 12 (T): 0.073 -0.114 0.664 -0.403 0.390 0.274 RESID 13 (R): 0.665 0.038 0.897 0.251 1.386 0.302 RESID 14 (V): 0.921 -0.305 -0.509 2.267 0.082 1.093 RESID 15 (A): 0.825 0.044 0.489 0.577 -0.423 0.170 RESID 16 (A): -0.485 -0.311 -2.281 0.060 -0.526 -0.039 RESID 17 (L): 0.889 0.088 0.317 -0.101 0.475 0.243 RESID 18 (H): -0.823 -0.062 1.322 -0.048 -1.221 0.074 RESID 19 (T): 2.328 -0.007 -0.444 1.423 0.161 -0.126 RESID 20 (L): 1.279 -0.255 0.439 1.877 0.258 0.099 RESID 21 (I): 2.522 -0.537 0.167 1.966 -1.708 0.860 RESID 22 (G): -2.046 ----- ----- 1.101 ----- -0.580 RESID 23 (P): ----- 0.112 -0.018 0.503 0.961 ----- RESID 24 (L): 0.455 -0.232 -0.327 -0.883 0.775 0.650 RESID 25 (A): -0.421 -0.295 0.283 0.154 0.809 0.301 RESID 26 (S): -1.502 -0.266 -0.316 -0.541 -0.060 -0.170 RESID 27 (Q): 0.643 ----- ----- 2.308 -0.215 0.159 RESID 30 (F): ----- -0.125 0.983 -2.222 0.798 ----- RESID 31 (S): -0.951 ----- ----- 2.413 -2.031 2.170 RESID 32 (P): ----- -0.135 -0.433 0.285 -0.339 ----- RESID 33 (R): -3.968 -0.098 0.840 0.083 0.199 -0.519 RESID 34 (F): 2.923 -0.033 -0.029 0.196 0.230 -0.375 RESID 35 (D): 2.384 -0.240 -0.890 -0.503 -1.854 -0.969 RESID 36 (R): 3.124 -0.875 -0.328 1.121 -0.482 -0.601 RESID 37 (Q): -2.796 -0.066 -0.341 -0.523 -0.572 -0.190 RESID 38 (L): -1.259 -0.389 -1.335 -0.030 0.186 -0.575 RESID 39 (F): -2.359 -0.092 0.355 -0.006 -0.853 0.239 RESID 40 (A): 1.442 -0.408 4.085 1.858 0.259 2.873 RESID 41 (C): -2.347 -0.420 -0.127 0.098 -0.848 0.776 RESID 42 (R): 1.357 -0.068 1.122 -0.752 -1.701 -0.264 RESID 43 (G): 0.680 ----- -0.431 0.593 ----- -0.041 RESID 44 (A): -2.574 0.070 0.500 0.260 -0.240 -0.166 RESID 45 (R): -1.431 0.483 2.282 -1.879 0.552 0.092 RESID 46 (L): 3.240 -0.152 0.821 2.303 -0.464 0.304 RESID 47 (G): -2.380 ----- -0.166 0.025 ----- 0.946 RESID 48 (D): -0.760 -0.063 -0.015 -0.272 -0.533 -0.050 RESID 49 (Y): 0.867 -0.362 -1.132 -0.596 -0.670 -0.406 RESID 50 (L): 0.964 -0.026 -1.094 0.309 -0.857 -0.429 RESID 51 (T): 0.812 -0.065 -0.858 -0.046 -0.046 0.122 RESID 52 (E): 1.511 0.093 0.704 1.737 -0.819 -0.632 RESID 53 (A): 0.805 0.128 0.019 0.594 -1.375 0.472 RESID 54 (E): -2.445 -0.223 1.209 0.738 -0.810 0.182 RESID 55 (E): 3.646 -0.235 0.103 0.749 -0.360 0.727 RESID 56 (S): 3.314 -0.490 0.294 1.316 0.764 1.340 RESID 57 (L): 0.601 -0.124 -0.133 1.010 -1.249 0.493 RESID 58 (T): 5.828 0.187 1.210 0.679 -0.286 0.270 RESID 59 (H): 0.526 ----- ----- -0.913 0.099 0.577 RESID 61 (E): ----- -0.220 0.193 1.304 0.108 ----- RESID 62 (A): -1.089 0.191 0.195 0.764 -0.718 0.332 RESID 63 (A): 0.850 -0.202 0.591 1.056 -1.025 0.331 RESID 64 (V): 4.138 -0.237 2.703 1.396 0.146 1.159 RESID 65 (N): 2.531 0.301 -0.518 0.185 0.060 0.330 RESID 66 (Q): -2.082 -0.149 -0.308 -1.216 -0.924 0.402 RESID 67 (G): 0.114 ----- 0.788 1.555 ----- -0.016 RESID 68 (D): -2.560 -0.113 -0.131 -1.560 -1.575 -0.114 RESID 69 (A): -1.417 -0.224 1.772 1.096 0.023 -0.569 RESID 70 (T): 0.635 -0.074 0.034 -1.027 -0.115 -0.145 RESID 71 (R): 2.375 -0.330 -0.451 -0.312 0.521 -0.281 RESID 72 (V): -2.031 -0.449 -0.953 0.475 0.103 0.730 RESID 73 (A): -3.623 -0.031 1.090 0.037 -0.442 -0.257 RESID 74 (W): -1.751 -0.098 1.980 1.506 -0.176 -0.280 RESID 75 (L): -0.700 0.182 0.456 0.567 2.426 1.214 RESID 76 (A): -0.034 -0.087 0.236 0.707 -0.041 0.809 RESID 77 (E): 0.422 -0.110 -0.158 0.149 -0.161 -0.474 RESID 78 (R): 1.543 -0.224 -0.254 -0.289 -0.474 0.245 RESID 79 (L): -0.512 0.231 0.297 -0.057 -0.471 0.808 RESID 80 (A): -0.605 -0.186 0.389 1.113 -0.322 0.496 RESID 81 (A): -1.120 -0.230 1.251 0.668 -0.366 -0.043 RESID 82 (Q): 2.658 -0.464 0.280 1.170 -0.703 0.669 RESID 83 (I): -2.421 -0.088 -0.076 0.467 0.564 1.143 RESID 84 (E): -0.296 -0.055 -0.168 0.225 0.122 0.182 RESID 85 (A): -1.496 -0.028 1.754 0.513 -0.079 0.449 RESID 86 (L): 0.214 -0.127 -1.021 0.379 0.894 0.228 RESID 87 (Q): 1.935 -0.285 0.368 0.655 -0.401 1.082 RESID 88 (R): -1.219 -0.095 0.740 0.453 -0.140 0.260 RESID 89 (E): 0.649 0.031 0.724 -0.696 -0.160 0.072 RESID 90 (A): 0.331 -0.321 -1.105 -0.031 -0.547 0.692 RESID 91 (A): -0.561 -0.016 0.252 -0.017 -0.139 0.070 RESID 92 (T): 1.874 -0.149 -0.620 0.325 0.109 -0.076 RESID 93 (A): -0.038 -0.168 -0.038 -0.527 0.891 0.323 RESID 94 (T): -0.816 0.155 0.025 -0.634 0.792 0.115 RESID 95 (L): 1.707 0.008 -0.695 -0.305 0.037 0.474 RESID 96 (R): 3.648 ----- ----- -1.378 -0.097 0.174 RESID 97 (R): ----- -0.392 0.881 2.489 0.665 ----- RESID 98 (H): 4.280 -0.185 0.405 0.252 -0.105 -0.157 RESID 99 (E): 2.570 -0.130 -0.158 -0.433 -0.266 0.161 RESID 100 (N): 1.972 -0.231 -0.918 -0.767 -0.501 -0.355 RESID 101 (A): 0.872 -0.146 -0.865 -0.260 0.219 -0.363 RESID 102 (H): -1.017 0.091 1.440 -0.764 0.570 0.019 RESID 103 (L): 5.321 -0.049 ----- -0.303 0.800 0.306 RESID 104 (P): ----- -0.144 1.260 1.163 0.284 ----- RESID 105 (G): 2.596 ----- 2.060 0.622 ----- 1.268 RESID 106 (G): -2.129 ----- ----- 0.584 ----- -0.058 RESID 108 (L): ----- -0.041 -0.188 0.380 0.634 ----- RESID 109 (H): 0.668 -0.194 1.596 -0.001 1.122 0.151 RESID 110 (A): 0.397 -0.179 0.705 0.196 -0.670 0.121 RESID 111 (R): 0.868 0.002 -1.460 -0.189 0.292 0.460 RESID 112 (L): -0.634 0.091 -0.595 0.068 -0.366 -0.080 RESID 113 (A): 0.497 ----- ----- 0.411 -0.902 -0.418 RESID 121 (R): ----- -0.042 0.673 0.733 0.137 ----- RESID 122 (L): 1.278 -0.118 0.314 0.280 1.016 1.081 RESID 123 (L): 0.626 -0.098 0.847 0.796 0.292 0.934 RESID 124 (A): -0.700 0.209 1.601 0.323 -0.182 0.291 RESID 125 (M): 1.725 0.045 -0.067 0.227 1.367 0.384 RESID 126 (K): 3.551 -0.246 -1.389 1.167 0.881 1.281 RESID 127 (N): -0.666 ----- ----- 0.128 0.132 0.496 RESID 130 (E): ----- ----- 1.192 0.717 ----- ----- RESID 131 (Q): 1.566 0.006 0.103 0.185 -0.552 0.270 RESID 132 (R): -0.812 ----- ----- -0.360 0.643 0.070 RESID 134 (A): ----- 0.050 -0.330 -0.227 -0.289 ----- RESID 135 (E): -1.534 -0.251 -1.167 0.304 0.072 -0.585 RESID 136 (R): -0.991 -0.165 -1.127 -0.316 0.471 0.004 RESID 137 (H): 3.673 -0.445 0.137 -1.432 -0.644 0.824 RESID 138 (D): 2.000 0.104 ----- -0.998 1.424 -0.870 RESID 139 (P): ----- 0.227 1.166 0.039 0.315 ----- RESID 140 (Q): 1.832 -0.099 0.713 -0.045 -0.506 -0.087 RESID 141 (L): 1.883 -0.397 0.184 0.549 1.161 0.137 RESID 142 (A): -2.077 -0.317 0.907 0.888 -0.854 -0.464 RESID 143 (R): -0.854 ----- ----- -0.419 ----- -0.427 RESID 144 (E): ----- ----- 0.329 0.604 ----- 0.250 RESID 145 (I): 1.347 -0.253 -0.228 1.394 0.116 0.143 RESID 146 (T): 0.024 0.098 0.384 -0.858 0.199 0.464 RESID 147 (A): 0.158 ----- ----- 0.351 -0.251 0.113 RESID 149 (D): ----- 0.150 1.013 -2.033 0.245 ----- RESID 150 (E): 1.198 -0.042 0.756 1.063 -0.442 0.358 RESID 151 (R): 0.379 -0.192 0.771 1.490 0.967 0.352 RESID 152 (L): 3.605 -0.276 0.595 0.018 0.260 0.952 RESID 153 (T): 6.228 -0.220 0.273 1.494 -0.164 0.873 RESID 154 (R): -0.656 -0.120 0.406 0.733 ----- -0.292 RESID 155 (C): 4.016 -0.047 0.158 -1.416 -0.703 0.155 RESID 156 (R): -0.548 0.166 1.617 0.977 -0.255 1.136 RESID 157 (T): 3.723 0.127 -0.338 0.651 0.284 0.763 RESID 158 (A): 1.703 ----- 1.543 0.626 -1.295 0.178 RESID 159 (I): 2.892 -0.233 -1.001 2.224 ----- 0.645 RESID 160 (A): -0.001 ----- ----- 0.418 -0.611 0.292 RESID 164 (R): ----- -0.212 0.236 -0.235 0.005 0.302 RESID 165 (A): 0.161 -0.075 0.884 0.185 0.310 0.116 RESID 166 (L): 1.066 ----- ----- -0.445 0.309 0.475 RESID 167 (E): ----- 0.083 -1.072 -0.235 0.318 ----- RESID 168 (R): -3.013 0.123 0.283 -1.683 0.182 -0.146 RESID 169 (I): 3.278 -0.340 1.027 2.919 -0.068 0.206 RESID 170 (T): 1.276 -0.232 -0.981 0.532 1.386 -0.261 DATA CS_STAT_INFO N RMS: 2.070 ppm Count: 132 Average Difference: -0.480 +/- 2.021 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 136 Average Difference: 0.101 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 133 Average Difference: -0.218 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 149 Average Difference: -0.309 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.709 ppm Count: 138 Average Difference: 0.063 +/- 0.709 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 134 Average Difference: -0.229 +/- 0.568 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.516 -0.164 RESID 4 (P): C 177.939 177.939 178.917 -0.978 RESID 4 (P): CA 64.407 64.407 64.792 -0.385 RESID 4 (P): CB 31.729 31.729 31.534 0.195 RESID 5 (L): N 121.414 121.414 118.007 3.407 RESID 5 (L): CA 56.929 56.929 57.282 -0.353 RESID 5 (L): CB 41.653 41.653 42.041 -0.388 RESID 5 (L): H 7.873 7.873 7.822 0.051 RESID 6 (L): C 178.392 178.392 179.022 -0.630 RESID 6 (L): CA 57.486 57.486 57.773 -0.287 RESID 6 (L): CB 42.246 42.246 40.944 1.302 RESID 7 (L): N 118.853 118.853 119.511 -0.658 RESID 7 (L): HA 3.943 3.943 4.095 -0.152 RESID 7 (L): C 178.010 178.010 179.234 -1.224 RESID 7 (L): CA 58.239 58.239 57.662 0.577 RESID 7 (L): CB 41.849 41.849 40.995 0.854 RESID 7 (L): H 7.899 7.899 7.972 -0.073 RESID 8 (Q): N 117.538 117.538 118.977 -1.439 RESID 8 (Q): HA 3.942 3.942 4.004 -0.062 RESID 8 (Q): C 178.603 178.603 178.531 0.072 RESID 8 (Q): CA 59.298 59.298 59.785 -0.487 RESID 8 (Q): CB 28.369 28.369 28.667 -0.298 RESID 8 (Q): H 8.011 8.011 7.952 0.059 RESID 9 (S): N 114.297 114.297 116.359 -2.062 RESID 9 (S): HA 4.232 4.232 4.294 -0.062 RESID 9 (S): C 173.615 173.615 176.838 -3.223 RESID 9 (S): CA 61.259 61.259 62.095 -0.836 RESID 9 (S): CB 62.889 62.889 62.980 -0.091 RESID 9 (S): H 8.100 8.100 7.697 0.403 RESID 10 (L): N 121.752 121.752 122.703 -0.951 RESID 10 (L): C 177.475 177.475 178.904 -1.429 RESID 10 (L): CA 58.483 58.483 58.260 0.223 RESID 10 (L): CB 41.438 41.438 41.848 -0.410 RESID 10 (L): H 7.996 7.996 7.895 0.101 RESID 11 (K): N 119.475 119.475 118.148 1.327 RESID 11 (K): HA 3.913 3.913 4.144 -0.231 RESID 11 (K): C 179.915 179.915 179.346 0.569 RESID 11 (K): CA 60.776 60.776 59.289 1.487 RESID 11 (K): CB 32.481 32.481 32.156 0.325 RESID 11 (K): H 8.621 8.621 8.147 0.474 RESID 12 (T): N 115.770 115.770 115.704 0.066 RESID 12 (T): HA 3.981 3.981 4.195 -0.214 RESID 12 (T): C 177.131 177.131 176.736 0.395 RESID 12 (T): CA 66.418 66.418 66.108 0.310 RESID 12 (T): CB 68.863 68.863 68.282 0.581 RESID 12 (T): H 8.068 8.068 7.951 0.117 RESID 13 (R): N 122.076 122.076 121.360 0.716 RESID 13 (R): HA 4.128 4.128 4.098 0.030 RESID 13 (R): C 179.627 179.627 178.921 0.706 RESID 13 (R): CA 59.681 59.681 59.444 0.237 RESID 13 (R): CB 31.366 31.366 30.011 1.355 RESID 13 (R): H 7.998 7.998 7.803 0.195 RESID 14 (V): N 120.800 120.800 119.618 1.182 RESID 14 (V): HA 3.579 3.579 3.834 -0.255 RESID 14 (V): C 177.399 177.399 177.761 -0.362 RESID 14 (V): CA 67.328 67.328 65.317 2.011 RESID 14 (V): CB 31.290 31.290 31.179 0.111 RESID 14 (V): H 8.534 8.534 7.595 0.939 RESID 15 (A): N 122.924 122.924 122.183 0.741 RESID 15 (A): HA 4.191 4.191 4.093 0.098 RESID 15 (A): C 179.766 179.766 179.222 0.544 RESID 15 (A): CA 55.406 55.406 54.907 0.498 RESID 15 (A): CB 17.798 17.798 18.167 -0.369 RESID 15 (A): H 7.970 7.970 7.884 0.086 RESID 16 (A): N 121.404 121.404 121.742 -0.338 RESID 16 (A): HA 3.910 3.910 4.499 -0.589 RESID 16 (A): C 177.533 177.533 179.476 -1.943 RESID 16 (A): CA 54.718 54.718 54.532 0.186 RESID 16 (A): CB 18.066 18.066 18.484 -0.418 RESID 16 (A): H 8.038 8.038 8.019 0.019 RESID 17 (L): N 120.033 120.033 118.608 1.425 RESID 17 (L): HA 4.064 4.064 3.914 0.150 RESID 17 (L): C 178.705 178.705 178.716 -0.011 RESID 17 (L): CA 57.493 57.493 57.566 -0.073 RESID 17 (L): CB 42.607 42.607 42.043 0.564 RESID 17 (L): H 7.951 7.951 7.675 0.276 RESID 18 (H): N 118.009 118.009 117.994 0.015 RESID 18 (H): HA 4.014 4.014 3.998 0.016 RESID 18 (H): C 177.934 177.934 176.840 1.094 RESID 18 (H): CA 60.325 60.325 60.166 0.159 RESID 18 (H): CB 28.703 28.703 29.967 -1.264 RESID 18 (H): H 8.339 8.339 8.275 0.064 RESID 19 (T): N 114.200 114.200 112.535 1.665 RESID 19 (T): HA 4.032 4.032 3.858 0.174 RESID 19 (T): C 175.507 175.507 176.622 -1.115 RESID 19 (T): CA 65.558 65.558 65.217 0.341 RESID 19 (T): CB 68.853 68.853 68.756 0.097 RESID 19 (T): H 7.667 7.667 7.613 0.054 RESID 20 (L): N 121.500 121.500 122.017 -0.517 RESID 20 (L): HA 4.135 4.135 4.164 -0.029 RESID 20 (L): C 177.597 177.597 177.314 0.283 RESID 20 (L): CA 57.326 57.326 57.034 0.292 RESID 20 (L): CB 43.485 43.485 42.317 1.168 RESID 20 (L): H 7.550 7.550 7.338 0.212 RESID 21 (I): N 114.410 114.410 115.787 -1.377 RESID 21 (I): HA 3.837 3.837 4.015 -0.178 RESID 21 (I): C 176.555 176.555 175.943 0.612 RESID 21 (I): CA 61.401 61.401 59.817 1.584 RESID 21 (I): CB 36.924 36.924 36.816 0.108 RESID 21 (I): H 8.381 8.381 7.281 1.100 RESID 22 (G): N 108.631 108.631 110.377 -1.746 RESID 22 (G): CA 48.174 48.174 47.256 0.918 RESID 22 (G): H 7.671 7.671 7.421 0.250 RESID 23 (P): HA 4.427 4.427 4.221 0.206 RESID 23 (P): C 177.167 177.167 177.028 0.139 RESID 23 (P): CA 64.692 64.692 64.001 0.691 RESID 23 (P): CB 32.179 32.179 31.218 0.961 RESID 24 (L): N 117.331 117.331 116.333 0.998 RESID 24 (L): HA 4.428 4.428 4.159 0.269 RESID 24 (L): C 178.065 178.065 177.909 0.156 RESID 24 (L): CA 54.289 54.289 55.947 -1.658 RESID 24 (L): CB 42.787 42.787 41.710 1.077 RESID 24 (L): H 7.894 7.894 7.240 0.653 RESID 25 (A): N 121.648 121.648 121.541 0.107 RESID 25 (A): HA 3.642 3.642 3.827 -0.185 RESID 25 (A): C 178.615 178.615 178.686 -0.071 RESID 25 (A): CA 55.294 55.294 54.440 0.854 RESID 25 (A): CB 19.113 19.113 18.442 0.671 RESID 25 (A): H 7.586 7.586 7.225 0.361 RESID 26 (S): N 109.404 109.404 110.874 -1.470 RESID 26 (S): HA 4.204 4.204 4.427 -0.223 RESID 26 (S): C 174.433 174.433 175.045 -0.612 RESID 26 (S): CA 58.969 58.969 58.462 0.507 RESID 26 (S): CB 63.568 63.568 63.576 -0.008 RESID 26 (S): H 8.090 8.090 8.335 -0.245 RESID 27 (Q): N 122.159 122.159 120.546 1.613 RESID 27 (Q): CA 57.101 57.101 55.869 1.232 RESID 27 (Q): CB 29.625 29.625 29.480 0.145 RESID 27 (Q): H 7.889 7.889 7.770 0.119 RESID 30 (F): HA 4.581 4.581 4.676 -0.095 RESID 30 (F): C 175.397 175.397 176.241 -0.844 RESID 30 (F): CA 55.975 55.975 57.778 -1.803 RESID 30 (F): CB 41.477 41.477 40.713 0.764 RESID 31 (S): N 122.483 122.483 119.107 3.376 RESID 31 (S): CA 58.044 58.044 56.550 1.494 RESID 31 (S): CB 62.334 62.334 64.077 -1.743 RESID 31 (S): H 10.332 10.332 8.515 1.817 RESID 32 (P): HA 4.427 4.427 4.475 -0.048 RESID 32 (P): C 177.165 177.165 176.710 0.455 RESID 32 (P): CA 64.391 64.391 64.088 0.303 RESID 32 (P): CB 32.073 32.073 32.082 -0.009 RESID 33 (R): N 114.830 114.830 116.944 -2.114 RESID 33 (R): HA 4.298 4.298 4.427 -0.129 RESID 33 (R): C 175.978 175.978 175.859 0.119 RESID 33 (R): CA 55.219 55.219 55.166 0.053 RESID 33 (R): CB 30.192 30.192 30.342 -0.150 RESID 33 (R): H 7.627 7.627 7.794 -0.167 RESID 34 (F): N 121.713 121.713 122.320 -0.607 RESID 34 (F): HA 4.373 4.373 4.433 -0.060 RESID 34 (F): C 175.522 175.522 175.213 0.309 RESID 34 (F): CA 58.188 58.188 56.685 1.503 RESID 34 (F): CB 39.252 39.252 39.101 0.151 RESID 34 (F): H 7.435 7.435 7.639 -0.204 RESID 35 (D): N 128.517 128.517 129.746 -1.229 RESID 35 (D): HA 4.542 4.542 4.876 -0.334 RESID 35 (D): C 175.542 175.542 176.310 -0.768 RESID 35 (D): CA 53.301 53.301 54.011 -0.710 RESID 35 (D): CB 39.897 39.897 41.081 -1.184 RESID 35 (D): H 7.716 7.716 9.121 -1.405 RESID 36 (R): N 123.319 123.319 122.478 0.841 RESID 36 (R): HA 3.591 3.591 4.283 -0.692 RESID 36 (R): C 177.713 177.713 176.738 0.975 RESID 36 (R): CA 58.393 58.393 56.827 1.566 RESID 36 (R): CB 30.127 30.127 30.014 0.113 RESID 36 (R): H 7.986 7.986 7.898 0.088 RESID 37 (Q): N 115.995 115.995 117.679 -1.684 RESID 37 (Q): HA 4.216 4.216 4.198 0.018 RESID 37 (Q): C 176.758 176.758 177.222 -0.464 RESID 37 (Q): CA 57.449 57.449 57.631 -0.182 RESID 37 (Q): CB 27.855 27.855 28.727 -0.872 RESID 37 (Q): H 8.404 8.404 8.221 0.183 RESID 38 (L): N 118.578 118.578 118.844 -0.266 RESID 38 (L): HA 3.877 3.877 4.299 -0.422 RESID 38 (L): C 174.588 174.588 176.561 -1.973 RESID 38 (L): CA 55.229 55.229 55.168 0.061 RESID 38 (L): CB 42.962 42.962 43.141 -0.179 RESID 38 (L): H 7.200 7.200 7.715 -0.515 RESID 39 (F): N 116.297 116.297 118.387 -2.090 RESID 39 (F): HA 4.654 4.654 4.684 -0.030 RESID 39 (F): C 174.819 174.819 174.798 0.021 RESID 39 (F): CA 56.468 56.468 57.221 -0.753 RESID 39 (F): CB 42.167 42.167 41.883 0.284 RESID 39 (F): H 7.643 7.643 7.394 0.249 RESID 40 (A): N 129.265 129.265 127.433 1.832 RESID 40 (A): HA 4.362 4.362 4.647 -0.285 RESID 40 (A): C 179.902 179.902 175.770 4.132 RESID 40 (A): CA 53.050 53.050 51.381 1.669 RESID 40 (A): CB 19.621 19.621 19.203 0.418 RESID 40 (A): H 11.522 11.522 8.646 2.876 RESID 41 (C): N 119.133 119.133 121.841 -2.708 RESID 41 (C): HA 4.157 4.157 4.687 -0.530 RESID 41 (C): C 174.235 174.235 175.823 -1.588 RESID 41 (C): CA 58.841 58.841 58.765 0.076 RESID 41 (C): CB 28.192 28.192 30.832 -2.640 RESID 41 (C): H 9.485 9.485 8.762 0.723 RESID 42 (R): N 122.708 122.708 126.226 -3.518 RESID 42 (R): HA 4.452 4.452 4.391 0.061 RESID 42 (R): C 177.110 177.110 176.699 0.411 RESID 42 (R): CA 55.230 55.230 56.536 -1.306 RESID 42 (R): CB 29.559 29.559 30.691 -1.132 RESID 42 (R): H 8.436 8.436 9.112 -0.676 RESID 43 (G): N 108.436 108.436 107.480 0.956 RESID 43 (G): C 173.531 173.531 174.025 -0.494 RESID 43 (G): CA 45.512 45.512 45.079 0.433 RESID 43 (G): H 7.740 7.740 7.988 -0.248 RESID 44 (A): N 122.462 122.462 126.073 -3.611 RESID 44 (A): HA 4.518 4.518 4.623 -0.105 RESID 44 (A): C 176.735 176.735 176.938 -0.203 RESID 44 (A): CA 52.442 52.442 52.222 0.220 RESID 44 (A): CB 20.752 20.752 20.945 -0.193 RESID 44 (A): H 8.401 8.401 8.826 -0.425 RESID 45 (R): N 114.663 114.663 116.818 -2.155 RESID 45 (R): HA 4.981 4.981 4.486 0.495 RESID 45 (R): C 177.959 177.959 176.248 1.711 RESID 45 (R): CA 53.884 53.884 55.944 -2.060 RESID 45 (R): CB 32.076 32.076 31.437 0.639 RESID 45 (R): H 8.016 8.016 7.899 0.117 RESID 46 (L): N 124.360 124.360 122.125 2.235 RESID 46 (L): HA 4.051 4.051 4.218 -0.167 RESID 46 (L): C 179.163 179.163 177.769 1.394 RESID 46 (L): CA 58.823 58.823 56.516 2.307 RESID 46 (L): CB 41.630 41.630 42.393 -0.763 RESID 46 (L): H 8.934 8.934 8.578 0.356 RESID 47 (G): N 103.202 103.202 106.083 -2.881 RESID 47 (G): C 175.652 175.652 175.459 0.193 RESID 47 (G): CA 46.941 46.941 47.151 -0.210 RESID 47 (G): H 9.370 9.370 8.730 0.640 RESID 48 (D): N 121.215 121.215 121.237 -0.022 RESID 48 (D): HA 4.353 4.353 4.528 -0.175 RESID 48 (D): C 178.160 178.160 177.722 0.438 RESID 48 (D): CA 57.534 57.534 57.508 0.026 RESID 48 (D): CB 40.579 40.579 41.045 -0.466 RESID 48 (D): H 7.664 7.664 7.896 -0.232 RESID 49 (Y): N 120.041 120.041 120.034 0.007 RESID 49 (Y): HA 3.953 3.953 4.401 -0.448 RESID 49 (Y): C 177.558 177.558 177.718 -0.160 RESID 49 (Y): CA 60.713 60.713 61.267 -0.554 RESID 49 (Y): CB 37.613 37.613 38.971 -1.358 RESID 49 (Y): H 7.226 7.226 7.552 -0.326 RESID 50 (L): N 120.180 120.180 119.685 0.495 RESID 50 (L): HA 4.077 4.077 4.208 -0.131 RESID 50 (L): C 177.830 177.830 179.303 -1.473 RESID 50 (L): CA 58.139 58.139 57.080 1.059 RESID 50 (L): CB 41.229 41.229 40.781 0.448 RESID 50 (L): H 7.456 7.456 7.750 -0.294 RESID 51 (T): N 115.985 115.985 115.354 0.631 RESID 51 (T): HA 3.961 3.961 4.086 -0.125 RESID 51 (T): C 176.085 176.085 176.737 -0.652 RESID 51 (T): CA 66.997 66.997 66.518 0.479 RESID 51 (T): CB 68.571 68.571 68.868 -0.297 RESID 51 (T): H 8.048 8.048 7.855 0.193 RESID 52 (E): N 121.979 121.979 120.808 1.171 RESID 52 (E): HA 4.183 4.183 4.094 0.089 RESID 52 (E): C 178.558 178.558 178.369 0.189 RESID 52 (E): CA 60.443 60.443 59.150 1.293 RESID 52 (E): CB 28.770 28.770 29.522 -0.752 RESID 52 (E): H 7.467 7.467 7.918 -0.451 RESID 53 (A): N 123.055 123.055 122.481 0.574 RESID 53 (A): HA 4.332 4.332 4.174 0.158 RESID 53 (A): C 179.511 179.511 179.905 -0.394 RESID 53 (A): CA 55.429 55.429 55.136 0.293 RESID 53 (A): CB 17.029 17.029 18.187 -1.158 RESID 53 (A): H 8.063 8.063 7.672 0.391 RESID 54 (E): N 116.721 116.721 118.722 -2.001 RESID 54 (E): HA 3.898 3.898 4.165 -0.267 RESID 54 (E): C 180.024 180.024 178.985 1.039 RESID 54 (E): CA 60.324 60.324 59.395 0.929 RESID 54 (E): CB 28.967 28.967 29.776 -0.809 RESID 54 (E): H 8.396 8.396 8.058 0.338 RESID 55 (E): N 122.383 122.383 119.269 3.114 RESID 55 (E): HA 4.024 4.024 4.289 -0.265 RESID 55 (E): C 179.390 179.390 179.348 0.042 RESID 55 (E): CA 59.609 59.609 58.739 0.870 RESID 55 (E): CB 29.203 29.203 29.553 -0.350 RESID 55 (E): H 8.509 8.509 7.886 0.623 RESID 56 (S): N 118.392 118.392 115.790 2.602 RESID 56 (S): HA 3.806 3.806 4.290 -0.484 RESID 56 (S): C 176.327 176.327 175.837 0.490 RESID 56 (S): CA 62.239 62.239 61.680 0.559 RESID 56 (S): CB 63.549 63.549 63.096 0.453 RESID 56 (S): H 8.920 8.920 7.660 1.260 RESID 57 (L): N 122.726 122.726 122.007 0.719 RESID 57 (L): HA 4.069 4.069 4.187 -0.118 RESID 57 (L): C 178.015 178.015 178.342 -0.327 RESID 57 (L): CA 58.403 58.403 57.866 0.537 RESID 57 (L): CB 40.841 40.841 41.792 -0.951 RESID 57 (L): H 7.990 7.990 7.530 0.460 RESID 58 (T): N 117.384 117.384 112.539 4.845 RESID 58 (T): HA 4.237 4.237 4.144 0.093 RESID 58 (T): C 177.853 177.853 176.809 1.044 RESID 58 (T): CA 66.700 66.700 65.629 1.071 RESID 58 (T): CB 68.472 68.472 68.492 -0.020 RESID 58 (T): H 8.036 8.036 7.851 0.185 RESID 59 (H): N 121.598 121.598 120.939 0.659 RESID 59 (H): CA 58.257 58.257 58.904 -0.647 RESID 59 (H): CB 30.241 30.241 30.207 0.033 RESID 59 (H): H 8.306 8.306 7.758 0.548 RESID 61 (E): HA 3.731 3.731 3.954 -0.223 RESID 61 (E): C 178.397 178.397 178.392 0.005 RESID 61 (E): CA 60.559 60.559 59.196 1.363 RESID 61 (E): CB 29.474 29.474 29.321 0.153 RESID 62 (A): N 120.523 120.523 121.379 -0.856 RESID 62 (A): HA 4.206 4.206 4.075 0.131 RESID 62 (A): C 178.841 178.841 178.679 0.162 RESID 62 (A): CA 55.461 55.461 54.346 1.115 RESID 62 (A): CB 17.776 17.776 18.492 -0.716 RESID 62 (A): H 7.727 7.727 7.377 0.350 RESID 63 (A): N 120.024 120.024 119.247 0.777 RESID 63 (A): HA 4.182 4.182 4.593 -0.411 RESID 63 (A): C 179.925 179.925 179.375 0.550 RESID 63 (A): CA 55.331 55.331 54.038 1.294 RESID 63 (A): CB 18.250 18.250 19.429 -1.179 RESID 63 (A): H 7.834 7.834 7.487 0.347 RESID 64 (V): N 119.517 119.517 115.103 4.414 RESID 64 (V): HA 3.517 3.517 3.825 -0.308 RESID 64 (V): C 179.711 179.711 176.703 3.008 RESID 64 (V): CA 66.214 66.214 64.913 1.301 RESID 64 (V): CB 31.623 31.623 30.987 0.636 RESID 64 (V): H 8.505 8.505 7.360 1.145 RESID 65 (N): N 119.510 119.510 117.494 2.016 RESID 65 (N): HA 4.443 4.443 4.222 0.221 RESID 65 (N): C 177.042 177.042 177.637 -0.595 RESID 65 (N): CA 55.956 55.956 55.553 0.403 RESID 65 (N): CB 38.308 38.308 38.319 -0.011 RESID 65 (N): H 8.104 8.104 7.693 0.411 RESID 66 (Q): N 116.880 116.880 118.151 -1.271 RESID 66 (Q): HA 4.247 4.247 4.479 -0.232 RESID 66 (Q): C 176.836 176.836 176.569 0.267 RESID 66 (Q): CA 56.373 56.373 56.472 -0.099 RESID 66 (Q): CB 29.380 29.380 29.562 -0.182 RESID 66 (Q): H 7.936 7.936 7.362 0.574 RESID 67 (G): N 108.555 108.555 109.188 -0.633 RESID 67 (G): C 174.530 174.530 174.117 0.413 RESID 67 (G): CA 46.264 46.264 44.996 1.268 RESID 67 (G): H 7.878 7.878 7.725 0.153 RESID 68 (D): N 119.205 119.205 121.576 -2.371 RESID 68 (D): HA 4.768 4.768 4.896 -0.128 RESID 68 (D): C 175.429 175.429 175.190 0.239 RESID 68 (D): CA 52.329 52.329 53.813 -1.484 RESID 68 (D): CB 40.169 40.169 41.087 -0.918 RESID 68 (D): H 7.719 7.719 7.853 -0.134 RESID 69 (A): N 127.348 127.348 126.986 0.362 RESID 69 (A): HA 3.926 3.926 4.175 -0.249 RESID 69 (A): C 180.433 180.433 178.806 1.627 RESID 69 (A): CA 55.674 55.674 54.425 1.248 RESID 69 (A): CB 19.046 19.046 19.184 -0.139 RESID 69 (A): H 8.192 8.192 8.592 -0.400 RESID 70 (T): N 114.481 114.481 114.553 -0.072 RESID 70 (T): HA 4.002 4.002 4.065 -0.063 RESID 70 (T): C 176.469 176.469 176.809 -0.340 RESID 70 (T): CA 66.005 66.005 66.032 -0.027 RESID 70 (T): CB 68.600 68.600 68.756 -0.156 RESID 70 (T): H 8.411 8.411 8.387 0.024 RESID 71 (R): N 123.465 123.465 121.205 2.260 RESID 71 (R): HA 4.146 4.146 4.512 -0.366 RESID 71 (R): C 178.134 178.134 178.616 -0.482 RESID 71 (R): CA 58.685 58.685 59.136 -0.451 RESID 71 (R): CB 30.608 30.608 30.107 0.501 RESID 71 (R): H 7.479 7.479 7.551 -0.072 RESID 72 (V): N 118.464 118.464 120.640 -2.176 RESID 72 (V): HA 3.317 3.317 3.862 -0.545 RESID 72 (V): C 176.705 176.705 178.002 -1.297 RESID 72 (V): CA 67.074 67.074 65.263 1.810 RESID 72 (V): CB 31.990 31.990 31.241 0.749 RESID 72 (V): H 8.226 8.226 7.501 0.725 RESID 73 (A): N 118.705 118.705 122.430 -3.725 RESID 73 (A): HA 4.004 4.004 4.098 -0.094 RESID 73 (A): C 180.225 180.225 179.326 0.899 RESID 73 (A): CA 55.396 55.396 55.232 0.164 RESID 73 (A): CB 18.051 18.051 18.598 -0.547 RESID 73 (A): H 7.569 7.569 7.790 -0.221 RESID 74 (W): N 117.992 117.992 120.554 -2.562 RESID 74 (W): HA 4.290 4.290 4.375 -0.085 RESID 74 (W): C 179.152 179.152 177.574 1.578 RESID 74 (W): CA 61.147 61.147 59.493 1.654 RESID 74 (W): CB 29.408 29.408 29.270 0.138 RESID 74 (W): H 7.698 7.698 8.002 -0.304 RESID 75 (L): N 120.018 120.018 120.652 -0.634 RESID 75 (L): HA 3.802 3.802 3.426 0.376 RESID 75 (L): C 179.167 179.167 178.582 0.585 RESID 75 (L): CA 57.770 57.770 57.405 0.365 RESID 75 (L): CB 43.478 43.478 41.719 1.759 RESID 75 (L): H 8.701 8.701 7.555 1.146 RESID 76 (A): N 121.674 121.674 121.192 0.482 RESID 76 (A): HA 3.849 3.849 3.920 -0.071 RESID 76 (A): C 179.966 179.966 179.788 0.178 RESID 76 (A): CA 55.837 55.837 55.063 0.774 RESID 76 (A): CB 18.139 18.139 17.993 0.146 RESID 76 (A): H 8.918 8.918 8.005 0.913 RESID 77 (E): N 118.509 118.509 118.155 0.354 RESID 77 (E): HA 3.909 3.909 4.025 -0.116 RESID 77 (E): C 178.967 178.967 179.150 -0.183 RESID 77 (E): CA 59.363 59.363 59.231 0.132 RESID 77 (E): CB 29.436 29.436 29.632 -0.196 RESID 77 (E): H 7.495 7.495 7.951 -0.456 RESID 78 (R): N 121.040 121.040 119.452 1.588 RESID 78 (R): HA 3.796 3.796 4.032 -0.236 RESID 78 (R): C 178.108 178.108 178.345 -0.237 RESID 78 (R): CA 58.581 58.581 58.906 -0.325 RESID 78 (R): CB 29.491 29.491 29.956 -0.465 RESID 78 (R): H 7.709 7.709 7.679 0.030 RESID 79 (L): N 119.560 119.560 120.183 -0.623 RESID 79 (L): HA 4.253 4.253 4.031 0.222 RESID 79 (L): C 178.451 178.451 178.119 0.332 RESID 79 (L): CA 57.432 57.432 57.550 -0.118 RESID 79 (L): CB 41.446 41.446 41.934 -0.488 RESID 79 (L): H 8.562 8.562 7.840 0.722 RESID 80 (A): N 120.047 120.047 120.557 -0.510 RESID 80 (A): HA 3.822 3.822 4.012 -0.190 RESID 80 (A): C 179.778 179.778 179.391 0.387 RESID 80 (A): CA 56.013 56.013 54.904 1.109 RESID 80 (A): CB 17.750 17.750 18.066 -0.316 RESID 80 (A): H 8.073 8.073 7.594 0.479 RESID 81 (A): N 119.605 119.605 120.727 -1.122 RESID 81 (A): HA 4.121 4.121 4.346 -0.225 RESID 81 (A): C 180.969 180.969 179.736 1.233 RESID 81 (A): CA 55.027 55.027 54.397 0.630 RESID 81 (A): CB 18.265 18.265 18.639 -0.374 RESID 81 (A): H 7.517 7.517 7.570 -0.053 RESID 82 (Q): N 120.268 120.268 117.573 2.695 RESID 82 (Q): HA 3.577 3.577 4.049 -0.472 RESID 82 (Q): C 178.713 178.713 178.393 0.320 RESID 82 (Q): CA 59.724 59.724 58.527 1.197 RESID 82 (Q): CB 28.109 28.109 28.822 -0.713 RESID 82 (Q): H 8.290 8.290 7.637 0.653 RESID 83 (I): N 118.450 118.450 120.975 -2.525 RESID 83 (I): HA 3.541 3.541 3.616 -0.075 RESID 83 (I): C 177.811 177.811 177.934 -0.123 RESID 83 (I): CA 65.755 65.755 65.718 0.037 RESID 83 (I): CB 38.379 38.379 37.863 0.516 RESID 83 (I): H 8.779 8.779 7.567 1.212 RESID 84 (E): N 118.709 118.709 118.963 -0.254 RESID 84 (E): HA 3.953 3.953 3.998 -0.045 RESID 84 (E): C 178.940 178.940 179.100 -0.160 RESID 84 (E): CA 59.557 59.557 59.377 0.180 RESID 84 (E): CB 29.321 29.321 29.153 0.168 RESID 84 (E): H 7.885 7.885 7.731 0.154 RESID 85 (A): N 120.392 120.392 122.200 -1.808 RESID 85 (A): HA 4.156 4.156 4.294 -0.138 RESID 85 (A): C 181.291 181.291 179.471 1.820 RESID 85 (A): CA 55.262 55.262 54.785 0.477 RESID 85 (A): CB 18.839 18.839 18.952 -0.113 RESID 85 (A): H 8.013 8.013 7.496 0.517 RESID 86 (L): N 118.589 118.589 118.223 0.366 RESID 86 (L): HA 4.051 4.051 4.199 -0.148 RESID 86 (L): C 178.323 178.323 179.355 -1.032 RESID 86 (L): CA 58.121 58.121 57.610 0.511 RESID 86 (L): CB 42.757 42.757 41.483 1.274 RESID 86 (L): H 8.266 8.266 8.073 0.193 RESID 87 (Q): N 119.915 119.915 118.264 1.651 RESID 87 (Q): HA 3.716 3.716 4.054 -0.338 RESID 87 (Q): C 178.971 178.971 178.816 0.155 RESID 87 (Q): CA 59.810 59.810 59.093 0.717 RESID 87 (Q): CB 28.316 28.316 28.637 -0.321 RESID 87 (Q): H 8.933 8.933 7.968 0.965 RESID 88 (R): N 118.312 118.312 119.305 -0.993 RESID 88 (R): HA 4.058 4.058 4.150 -0.092 RESID 88 (R): C 179.306 179.306 178.575 0.731 RESID 88 (R): CA 59.434 59.434 58.888 0.546 RESID 88 (R): CB 30.288 30.288 30.472 -0.184 RESID 88 (R): H 7.975 7.975 7.730 0.245 RESID 89 (E): N 119.678 119.678 119.214 0.464 RESID 89 (E): HA 4.180 4.180 4.178 0.002 RESID 89 (E): C 178.781 178.781 178.387 0.394 RESID 89 (E): CA 58.180 58.180 58.852 -0.672 RESID 89 (E): CB 29.526 29.526 29.709 -0.183 RESID 89 (E): H 7.729 7.729 7.690 0.039 RESID 90 (A): N 121.010 121.010 121.266 -0.256 RESID 90 (A): HA 3.918 3.918 4.182 -0.264 RESID 90 (A): C 177.601 177.601 178.977 -1.376 RESID 90 (A): CA 54.499 54.499 54.555 -0.056 RESID 90 (A): CB 18.320 18.320 18.356 -0.036 RESID 90 (A): H 8.294 8.294 7.719 0.575 RESID 91 (A): N 119.888 119.888 121.237 -1.349 RESID 91 (A): HA 4.167 4.167 4.291 -0.124 RESID 91 (A): C 179.459 179.459 179.015 0.444 RESID 91 (A): CA 54.453 54.453 54.401 0.052 RESID 91 (A): CB 18.452 18.452 18.617 -0.165 RESID 91 (A): H 7.809 7.809 7.787 0.022 RESID 92 (T): N 112.361 112.361 110.140 2.221 RESID 92 (T): HA 4.079 4.079 4.244 -0.165 RESID 92 (T): C 175.581 175.581 176.120 -0.539 RESID 92 (T): CA 64.462 64.462 63.672 0.790 RESID 92 (T): CB 69.311 69.311 69.205 0.106 RESID 92 (T): H 7.746 7.746 7.793 -0.047 RESID 93 (A): N 124.435 124.435 124.010 0.425 RESID 93 (A): HA 4.160 4.160 4.407 -0.247 RESID 93 (A): C 178.916 178.916 179.229 -0.313 RESID 93 (A): CA 54.192 54.192 54.422 -0.230 RESID 93 (A): CB 19.195 19.195 18.497 0.698 RESID 93 (A): H 8.014 8.014 7.801 0.213 RESID 94 (T): N 111.825 111.825 112.063 -0.238 RESID 94 (T): HA 4.081 4.081 3.936 0.145 RESID 94 (T): C 175.073 175.073 175.444 -0.371 RESID 94 (T): CA 63.792 63.792 63.945 -0.153 RESID 94 (T): CB 69.500 69.500 68.674 0.826 RESID 94 (T): H 7.831 7.831 7.771 0.060 RESID 95 (L): N 122.996 122.996 119.804 3.192 RESID 95 (L): HA 4.220 4.220 4.370 -0.150 RESID 95 (L): C 177.650 177.650 178.033 -0.383 RESID 95 (L): CA 56.214 56.214 56.027 0.187 RESID 95 (L): CB 42.163 42.163 42.145 0.018 RESID 95 (L): H 7.725 7.725 7.402 0.323 RESID 96 (R): N 119.935 119.935 118.948 0.987 RESID 96 (R): CA 56.498 56.498 58.248 -1.750 RESID 96 (R): CB 30.354 30.354 29.761 0.593 RESID 96 (R): H 7.986 7.986 7.473 0.513 RESID 97 (R): HA 4.214 4.214 4.290 -0.076 RESID 97 (R): C 176.534 176.534 177.444 -0.910 RESID 97 (R): CA 57.993 57.993 58.195 -0.202 RESID 97 (R): CB 30.462 30.462 29.520 0.942 RESID 98 (H): N 120.885 120.885 117.673 3.212 RESID 98 (H): HA 4.531 4.531 4.301 0.230 RESID 98 (H): C 175.616 175.616 175.822 -0.206 RESID 98 (H): CA 56.712 56.712 58.846 -2.134 RESID 98 (H): CB 30.436 30.436 30.259 0.177 RESID 98 (H): H 7.985 7.985 7.705 0.280 RESID 99 (E): N 121.579 121.579 113.883 7.696 RESID 99 (E): HA 4.170 4.170 4.474 -0.304 RESID 99 (E): C 176.359 176.359 176.511 -0.152 RESID 99 (E): CA 57.113 57.113 57.389 -0.276 RESID 99 (E): CB 30.204 30.204 32.135 -1.931 RESID 99 (E): H 8.333 8.333 7.928 0.405 RESID 100 (N): N 118.944 118.944 116.870 2.074 RESID 100 (N): HA 4.622 4.622 4.881 -0.259 RESID 100 (N): C 175.239 175.239 176.213 -0.974 RESID 100 (N): CA 53.455 53.455 54.359 -0.904 RESID 100 (N): CB 38.866 38.866 40.198 -1.332 RESID 100 (N): H 8.394 8.394 8.131 0.263 RESID 101 (A): N 123.286 123.286 122.341 0.945 RESID 101 (A): HA 4.161 4.161 4.449 -0.288 RESID 101 (A): C 177.232 177.232 178.526 -1.294 RESID 101 (A): CA 53.210 53.210 53.871 -0.661 RESID 101 (A): CB 19.177 19.177 19.208 -0.031 RESID 101 (A): H 8.063 8.063 7.997 0.066 RESID 102 (H): N 116.894 116.894 118.695 -1.801 RESID 102 (H): HA 4.556 4.556 4.297 0.259 RESID 102 (H): C 178.255 178.255 176.802 1.453 RESID 102 (H): CA 58.376 58.376 59.589 -1.213 RESID 102 (H): CB 30.152 30.152 29.979 0.173 RESID 102 (H): H 8.200 8.200 8.416 -0.216 RESID 103 (L): N 124.186 124.186 118.727 5.459 RESID 103 (L): HA 4.090 4.090 4.221 -0.131 RESID 103 (L): CA 58.459 58.459 56.896 1.563 RESID 103 (L): CB 41.211 41.211 40.684 0.527 RESID 103 (L): H 8.661 8.661 8.584 0.077 RESID 104 (P): HA 4.309 4.309 4.376 -0.067 RESID 104 (P): C 177.863 177.863 176.877 0.986 RESID 104 (P): CA 64.059 64.059 63.647 0.412 RESID 104 (P): CB 31.861 31.861 32.072 -0.211 RESID 105 (G): N 108.757 108.757 106.182 2.575 RESID 105 (G): C 175.315 175.315 174.013 1.302 RESID 105 (G): CA 46.047 46.047 44.236 1.811 RESID 105 (G): H 8.699 8.699 7.754 0.945 RESID 106 (G): N 108.954 108.954 108.854 0.100 RESID 106 (G): CA 46.566 46.566 45.685 0.881 RESID 106 (G): H 8.267 8.267 8.654 -0.387 RESID 108 (L): HA 4.004 4.004 3.947 0.057 RESID 108 (L): C 178.535 178.535 178.467 0.068 RESID 108 (L): CA 57.940 57.940 58.267 -0.327 RESID 108 (L): CB 42.040 42.040 41.242 0.798 RESID 109 (H): N 117.872 117.872 117.344 0.528 RESID 109 (H): HA 4.074 4.074 4.340 -0.266 RESID 109 (H): C 178.079 178.079 176.977 1.102 RESID 109 (H): CA 60.604 60.604 60.012 0.592 RESID 109 (H): CB 30.100 30.100 29.485 0.615 RESID 109 (H): H 8.122 8.122 8.258 -0.136 RESID 110 (A): N 122.573 122.573 121.916 0.657 RESID 110 (A): HA 4.144 4.144 4.358 -0.214 RESID 110 (A): C 179.952 179.952 179.972 -0.020 RESID 110 (A): CA 54.979 54.979 55.000 -0.021 RESID 110 (A): CB 17.982 17.982 18.708 -0.726 RESID 110 (A): H 7.850 7.850 8.538 -0.688 RESID 111 (R): N 119.357 119.357 118.711 0.646 RESID 111 (R): HA 3.888 3.888 4.013 -0.124 RESID 111 (R): C 177.596 177.596 179.099 -1.503 RESID 111 (R): CA 58.417 58.417 58.698 -0.281 RESID 111 (R): CB 30.090 30.090 29.908 0.182 RESID 111 (R): H 7.904 7.904 7.537 0.367 RESID 112 (L): N 119.046 119.046 119.751 -0.705 RESID 112 (L): HA 4.013 4.013 3.957 0.056 RESID 112 (L): C 178.001 178.001 178.771 -0.770 RESID 112 (L): CA 58.597 58.597 58.642 -0.045 RESID 112 (L): CB 41.529 41.529 41.921 -0.392 RESID 112 (L): H 8.174 8.174 8.426 -0.252 RESID 113 (A): N 119.436 119.436 119.093 0.343 RESID 113 (A): CA 55.060 55.060 54.997 0.063 RESID 113 (A): CB 17.887 17.887 18.557 -0.670 RESID 113 (A): H 7.676 7.676 7.980 -0.304 RESID 121 (R): HA 4.077 4.077 4.119 -0.042 RESID 121 (R): C 179.291 179.291 178.672 0.619 RESID 121 (R): CA 59.527 59.527 58.775 0.752 RESID 121 (R): CB 30.210 30.210 30.091 0.119 RESID 122 (L): N 121.026 121.026 119.803 1.223 RESID 122 (L): HA 3.966 3.966 4.089 -0.123 RESID 122 (L): C 179.517 179.517 178.885 0.632 RESID 122 (L): CA 58.000 58.000 57.654 0.346 RESID 122 (L): CB 42.883 42.883 41.730 1.153 RESID 122 (L): H 8.661 8.661 7.634 1.027 RESID 123 (L): N 119.671 119.671 119.231 0.440 RESID 123 (L): HA 3.901 3.901 4.040 -0.139 RESID 123 (L): C 179.233 179.233 178.621 0.612 RESID 123 (L): CA 58.229 58.229 56.865 1.364 RESID 123 (L): CB 42.000 42.000 40.719 1.281 RESID 123 (L): H 8.579 8.579 7.612 0.967 RESID 124 (A): N 121.750 121.750 122.430 -0.680 RESID 124 (A): HA 4.178 4.178 3.972 0.206 RESID 124 (A): C 181.255 181.255 179.818 1.437 RESID 124 (A): CA 55.338 55.338 55.021 0.317 RESID 124 (A): CB 17.837 17.837 18.121 -0.284 RESID 124 (A): H 7.780 7.780 7.457 0.323 RESID 125 (M): N 118.687 118.687 117.101 1.586 RESID 125 (M): HA 4.127 4.127 4.071 0.056 RESID 125 (M): C 178.615 178.615 178.700 -0.085 RESID 125 (M): CA 59.278 59.278 59.086 0.192 RESID 125 (M): CB 34.085 34.085 32.729 1.356 RESID 125 (M): H 8.104 8.104 7.747 0.357 RESID 126 (K): N 121.762 121.762 118.223 3.539 RESID 126 (K): HA 3.700 3.700 3.940 -0.240 RESID 126 (K): C 177.479 177.479 178.876 -1.397 RESID 126 (K): CA 60.775 60.775 59.641 1.134 RESID 126 (K): CB 32.952 32.952 32.077 0.875 RESID 126 (K): H 8.824 8.824 7.608 1.216 RESID 127 (N): N 117.520 117.520 118.351 -0.831 RESID 127 (N): CA 56.627 56.627 56.474 0.153 RESID 127 (N): CB 38.716 38.716 38.504 0.212 RESID 127 (N): H 8.578 8.578 8.071 0.507 RESID 130 (E): C 179.911 179.911 178.723 1.188 RESID 130 (E): CA 60.226 60.226 59.516 0.710 RESID 131 (Q): N 120.204 120.204 118.632 1.572 RESID 131 (Q): HA 4.075 4.075 4.064 0.011 RESID 131 (Q): C 178.766 178.766 178.672 0.094 RESID 131 (Q): CA 59.058 59.058 58.844 0.214 RESID 131 (Q): CB 28.111 28.111 28.689 -0.578 RESID 131 (Q): H 7.990 7.990 7.719 0.271 RESID 132 (R): N 118.672 118.672 119.410 -0.738 RESID 132 (R): CA 58.869 58.869 59.133 -0.265 RESID 132 (R): CB 30.943 30.943 30.378 0.565 RESID 132 (R): H 7.697 7.697 7.632 0.065 RESID 134 (A): HA 3.900 3.900 3.844 0.056 RESID 134 (A): C 178.828 178.828 178.989 -0.161 RESID 134 (A): CA 54.432 54.432 54.455 -0.023 RESID 134 (A): CB 18.043 18.043 18.402 -0.359 RESID 135 (E): N 115.151 115.151 117.303 -2.152 RESID 135 (E): HA 4.027 4.027 4.227 -0.200 RESID 135 (E): C 177.360 177.360 178.511 -1.151 RESID 135 (E): CA 58.338 58.338 57.703 0.635 RESID 135 (E): CB 30.388 30.388 30.418 -0.030 RESID 135 (E): H 7.148 7.148 7.858 -0.710 RESID 136 (R): N 116.876 116.876 117.782 -0.906 RESID 136 (R): HA 4.219 4.219 4.359 -0.140 RESID 136 (R): C 175.302 175.302 176.512 -1.210 RESID 136 (R): CA 56.057 56.057 56.399 -0.342 RESID 136 (R): CB 31.929 31.929 31.618 0.311 RESID 136 (R): H 7.712 7.712 7.715 -0.003 RESID 137 (H): N 120.683 120.683 116.994 3.689 RESID 137 (H): HA 3.452 3.452 3.996 -0.544 RESID 137 (H): C 174.329 174.329 174.276 0.053 RESID 137 (H): CA 55.542 55.542 57.221 -1.679 RESID 137 (H): CB 26.790 26.790 27.396 -0.606 RESID 137 (H): H 8.557 8.557 7.729 0.828 RESID 138 (D): N 121.628 121.628 120.353 1.275 RESID 138 (D): HA 4.950 4.950 4.898 0.052 RESID 138 (D): CA 52.035 52.035 53.528 -1.493 RESID 138 (D): CB 43.368 43.368 41.742 1.626 RESID 138 (D): H 7.174 7.174 8.042 -0.868 RESID 139 (P): HA 4.510 4.510 4.330 0.180 RESID 139 (P): C 179.265 179.265 178.176 1.089 RESID 139 (P): CA 64.951 64.951 65.036 -0.085 RESID 139 (P): CB 32.417 32.417 31.971 0.446 RESID 140 (Q): N 118.823 118.823 116.428 2.395 RESID 140 (Q): HA 4.088 4.088 4.165 -0.077 RESID 140 (Q): C 179.061 179.061 178.274 0.787 RESID 140 (Q): CA 58.815 58.815 58.930 -0.115 RESID 140 (Q): CB 27.887 27.887 28.388 -0.501 RESID 140 (Q): H 8.669 8.669 8.751 -0.082 RESID 141 (L): N 120.109 120.109 118.109 2.000 RESID 141 (L): HA 4.151 4.151 4.561 -0.410 RESID 141 (L): C 178.743 178.743 178.578 0.165 RESID 141 (L): CA 57.359 57.359 56.805 0.554 RESID 141 (L): CB 42.759 42.759 41.564 1.195 RESID 141 (L): H 7.661 7.661 7.537 0.124 RESID 142 (A): N 120.460 120.460 122.661 -2.201 RESID 142 (A): HA 3.613 3.613 3.958 -0.345 RESID 142 (A): C 180.268 180.268 179.384 0.884 RESID 142 (A): CA 55.433 55.433 54.602 0.831 RESID 142 (A): CB 17.591 17.591 18.493 -0.902 RESID 142 (A): H 7.437 7.437 7.955 -0.518 RESID 143 (R): N 117.259 117.259 118.066 -0.807 RESID 143 (R): CA 59.331 59.331 59.725 -0.394 RESID 143 (R): H 7.534 7.534 7.932 -0.398 RESID 144 (E): C 179.443 179.443 179.112 0.331 RESID 144 (E): CA 59.745 59.745 59.140 0.605 RESID 144 (E): H 7.810 7.810 7.565 0.245 RESID 145 (I): N 121.035 121.035 119.705 1.330 RESID 145 (I): HA 3.410 3.410 3.656 -0.246 RESID 145 (I): C 177.819 177.819 178.071 -0.252 RESID 145 (I): CA 66.770 66.770 65.425 1.345 RESID 145 (I): CB 38.000 38.000 37.908 0.092 RESID 145 (I): H 8.316 8.316 8.227 0.089 RESID 146 (T): N 116.220 116.220 115.993 0.227 RESID 146 (T): HA 3.983 3.983 3.922 0.061 RESID 146 (T): C 176.625 176.625 176.146 0.479 RESID 146 (T): CA 66.794 66.794 67.328 -0.534 RESID 146 (T): CB 68.784 68.784 68.676 0.108 RESID 146 (T): H 7.952 7.952 7.487 0.465 RESID 147 (A): N 123.814 123.814 123.980 -0.166 RESID 147 (A): CA 55.152 55.152 54.941 0.211 RESID 147 (A): CB 18.042 18.042 18.310 -0.268 RESID 147 (A): H 7.770 7.770 7.713 0.057 RESID 149 (D): HA 4.467 4.467 4.330 0.137 RESID 149 (D): C 179.324 179.324 178.546 0.778 RESID 149 (D): CA 56.626 56.626 58.428 -1.802 RESID 149 (D): CB 40.891 40.891 40.593 0.298 RESID 150 (E): N 120.914 120.914 119.856 1.058 RESID 150 (E): HA 4.071 4.071 4.135 -0.064 RESID 150 (E): C 179.556 179.556 178.984 0.572 RESID 150 (E): CA 59.908 59.908 58.904 1.004 RESID 150 (E): CB 29.215 29.215 29.733 -0.518 RESID 150 (E): H 7.982 7.982 7.612 0.370 RESID 151 (R): N 119.607 119.607 119.116 0.491 RESID 151 (R): HA 3.935 3.935 4.129 -0.194 RESID 151 (R): C 179.660 179.660 178.969 0.691 RESID 151 (R): CA 59.742 59.742 58.204 1.538 RESID 151 (R): CB 30.972 30.972 30.021 0.951 RESID 151 (R): H 7.841 7.841 7.495 0.346 RESID 152 (L): N 123.664 123.664 119.883 3.781 RESID 152 (L): HA 3.856 3.856 4.190 -0.334 RESID 152 (L): C 178.669 178.669 177.918 0.751 RESID 152 (L): CA 58.514 58.514 58.559 -0.045 RESID 152 (L): CB 42.154 42.154 41.828 0.326 RESID 152 (L): H 8.990 8.990 8.069 0.921 RESID 153 (T): N 118.182 118.182 112.583 5.599 RESID 153 (T): HA 3.820 3.820 4.210 -0.390 RESID 153 (T): C 177.109 177.109 176.535 0.574 RESID 153 (T): CA 67.143 67.143 65.041 2.102 RESID 153 (T): CB 68.466 68.466 68.472 -0.006 RESID 153 (T): H 8.466 8.466 7.612 0.854 RESID 154 (R): N 121.725 121.725 121.688 0.037 RESID 154 (R): HA 4.039 4.039 4.192 -0.153 RESID 154 (R): C 178.900 178.900 178.286 0.614 RESID 154 (R): CA 59.984 59.984 59.201 0.783 RESID 154 (R): H 7.819 7.819 8.203 -0.384 RESID 155 (C): N 121.649 121.649 118.525 3.124 RESID 155 (C): HA 4.081 4.081 4.195 -0.114 RESID 155 (C): C 176.250 176.250 176.034 0.216 RESID 155 (C): CA 62.185 62.185 61.116 1.069 RESID 155 (C): CB 26.681 26.681 26.957 -0.276 RESID 155 (C): H 8.348 8.348 7.968 0.380 RESID 156 (R): N 119.140 119.140 120.338 -1.198 RESID 156 (R): HA 3.909 3.909 3.783 0.126 RESID 156 (R): C 179.713 179.713 178.439 1.274 RESID 156 (R): CA 60.642 60.642 59.658 0.984 RESID 156 (R): CB 29.554 29.554 30.050 -0.496 RESID 156 (R): H 8.750 8.750 7.541 1.209 RESID 157 (T): N 118.686 118.686 115.033 3.653 RESID 157 (T): HA 4.212 4.212 4.032 0.180 RESID 157 (T): C 175.633 175.633 176.029 -0.396 RESID 157 (T): CA 66.644 66.644 66.254 0.390 RESID 157 (T): CB 68.616 68.616 68.654 -0.038 RESID 157 (T): H 8.262 8.262 7.506 0.756 RESID 158 (A): N 125.837 125.837 124.416 1.421 RESID 158 (A): C 181.302 181.302 179.489 1.813 RESID 158 (A): CA 55.429 55.429 54.830 0.600 RESID 158 (A): CB 16.778 16.778 18.136 -1.358 RESID 158 (A): H 7.578 7.578 7.458 0.120 RESID 159 (I): N 122.301 122.301 119.219 3.082 RESID 159 (I): HA 3.384 3.384 3.625 -0.241 RESID 159 (I): C 176.987 176.987 178.532 -1.545 RESID 159 (I): CA 66.971 66.971 64.720 2.251 RESID 159 (I): H 8.488 8.488 7.992 0.496 RESID 160 (A): N 122.204 122.204 122.576 -0.372 RESID 160 (A): CA 55.284 55.284 54.757 0.527 RESID 160 (A): CB 17.952 17.952 18.461 -0.509 RESID 160 (A): H 7.918 7.918 7.630 0.288 RESID 164 (R): HA 4.101 4.101 4.382 -0.281 RESID 164 (R): C 178.642 178.642 178.399 0.243 RESID 164 (R): CA 58.824 58.824 59.031 -0.207 RESID 164 (R): CB 30.200 30.200 30.214 -0.014 RESID 164 (R): H 7.960 7.960 7.536 0.424 RESID 165 (A): N 122.080 122.080 121.667 0.413 RESID 165 (A): HA 4.117 4.117 4.181 -0.064 RESID 165 (A): C 180.031 180.031 178.885 1.146 RESID 165 (A): CA 54.751 54.751 54.457 0.294 RESID 165 (A): CB 18.680 18.680 18.313 0.367 RESID 165 (A): H 7.642 7.642 7.502 0.140 RESID 166 (L): N 118.952 118.952 117.948 1.004 RESID 166 (L): CA 57.102 57.102 57.397 -0.295 RESID 166 (L): CB 42.559 42.559 42.092 0.467 RESID 166 (L): H 7.997 7.997 7.508 0.489 RESID 167 (E): HA 4.037 4.037 4.057 -0.020 RESID 167 (E): C 177.524 177.524 179.123 -1.599 RESID 167 (E): CA 58.378 58.378 59.272 -0.894 RESID 167 (E): CB 29.797 29.797 29.155 0.642 RESID 168 (R): N 117.043 117.043 117.761 -0.718 RESID 168 (R): HA 4.228 4.228 4.228 0.000 RESID 168 (R): C 176.836 176.836 177.172 -0.336 RESID 168 (R): CA 57.002 57.002 57.911 -0.909 RESID 168 (R): CB 30.553 30.553 30.531 0.022 RESID 168 (R): H 7.561 7.561 7.804 -0.243 RESID 169 (I): N 118.035 118.035 116.685 1.350 RESID 169 (I): HA 4.218 4.218 4.304 -0.086 RESID 169 (I): C 176.330 176.330 176.828 -0.498 RESID 169 (I): CA 61.797 61.797 62.173 -0.376 RESID 169 (I): CB 38.625 38.625 38.027 0.598 RESID 169 (I): H 7.581 7.581 7.489 0.092 RESID 170 (T): N 116.777 116.777 116.084 0.693 RESID 170 (T): HA 4.284 4.284 4.381 -0.097 RESID 170 (T): C 173.561 173.561 174.661 -1.100 RESID 170 (T): CA 62.181 62.181 63.474 -1.293 RESID 170 (T): CB 69.953 69.953 69.450 0.503 RESID 170 (T): H 7.915 7.915 7.707 0.208 N HA C CA CB H RESID 5 (L): 3.407 ----- ----- -0.353 -0.388 0.051 RESID 6 (L): ----- ----- -0.630 -0.287 1.302 ----- RESID 7 (L): -0.658 -0.152 -1.224 0.577 0.854 -0.073 RESID 8 (Q): -1.439 -0.062 0.072 -0.487 -0.298 0.059 RESID 9 (S): -2.062 -0.062 -3.223 -0.836 -0.091 0.403 RESID 10 (L): -0.951 ----- -1.429 0.223 -0.410 0.101 RESID 11 (K): 1.327 -0.231 0.569 1.487 0.325 0.474 RESID 12 (T): 0.066 -0.214 0.395 0.310 0.581 0.117 RESID 13 (R): 0.716 0.030 0.706 0.237 1.355 0.195 RESID 14 (V): 1.182 -0.255 -0.362 2.011 0.111 0.939 RESID 15 (A): 0.741 0.098 0.544 0.498 -0.369 0.086 RESID 16 (A): -0.338 -0.589 -1.943 0.186 -0.418 0.019 RESID 17 (L): 1.425 0.150 -0.011 -0.073 0.564 0.276 RESID 18 (H): 0.015 0.016 1.094 0.159 -1.264 0.064 RESID 19 (T): 1.665 0.174 -1.115 0.341 0.097 0.054 RESID 20 (L): -0.517 -0.029 0.283 0.292 1.168 0.212 RESID 21 (I): -1.377 -0.178 0.612 1.584 0.108 1.100 RESID 22 (G): -1.746 ----- ----- 0.918 ----- 0.250 RESID 23 (P): ----- 0.206 0.139 0.691 0.961 ----- RESID 24 (L): 0.998 0.269 0.156 -1.658 1.077 0.653 RESID 25 (A): 0.107 -0.185 -0.071 0.854 0.671 0.361 RESID 26 (S): -1.470 -0.223 -0.612 0.507 -0.008 -0.245 RESID 27 (Q): 1.613 ----- ----- 1.232 0.145 0.119 RESID 30 (F): ----- -0.095 -0.844 -1.803 0.764 ----- RESID 31 (S): 3.376 ----- ----- 1.494 -1.743 1.817 RESID 32 (P): ----- -0.048 0.455 0.303 -0.009 ----- RESID 33 (R): -2.114 -0.129 0.119 0.053 -0.150 -0.167 RESID 34 (F): -0.607 -0.060 0.309 1.503 0.151 -0.204 RESID 35 (D): -1.229 -0.334 -0.768 -0.710 -1.184 -1.405 RESID 36 (R): 0.841 -0.692 0.975 1.566 0.113 0.088 RESID 37 (Q): -1.684 0.018 -0.464 -0.182 -0.872 0.183 RESID 38 (L): -0.266 -0.422 -1.973 0.061 -0.179 -0.515 RESID 39 (F): -2.090 -0.030 0.021 -0.753 0.284 0.249 RESID 40 (A): 1.832 -0.285 4.132 1.669 0.418 2.876 RESID 41 (C): -2.708 -0.530 -1.588 0.076 -2.640 0.723 RESID 42 (R): -3.518 0.061 0.411 -1.306 -1.132 -0.676 RESID 43 (G): 0.956 ----- -0.494 0.433 ----- -0.248 RESID 44 (A): -3.611 -0.105 -0.203 0.220 -0.193 -0.425 RESID 45 (R): -2.155 0.495 1.711 -2.060 0.639 0.117 RESID 46 (L): 2.235 -0.167 1.394 2.307 -0.763 0.356 RESID 47 (G): -2.881 ----- 0.193 -0.210 ----- 0.640 RESID 48 (D): -0.022 -0.175 0.438 0.026 -0.466 -0.232 RESID 49 (Y): 0.007 -0.448 -0.160 -0.554 -1.358 -0.326 RESID 50 (L): 0.495 -0.131 -1.473 1.059 0.448 -0.294 RESID 51 (T): 0.631 -0.125 -0.652 0.479 -0.297 0.193 RESID 52 (E): 1.171 0.089 0.189 1.293 -0.752 -0.451 RESID 53 (A): 0.574 0.158 -0.394 0.293 -1.158 0.391 RESID 54 (E): -2.001 -0.267 1.039 0.929 -0.809 0.338 RESID 55 (E): 3.114 -0.265 0.042 0.870 -0.350 0.623 RESID 56 (S): 2.602 -0.484 0.490 0.559 0.453 1.260 RESID 57 (L): 0.719 -0.118 -0.327 0.537 -0.951 0.460 RESID 58 (T): 4.845 0.093 1.044 1.071 -0.020 0.185 RESID 59 (H): 0.659 ----- ----- -0.647 0.033 0.548 RESID 61 (E): ----- -0.223 0.005 1.363 0.153 ----- RESID 62 (A): -0.856 0.131 0.162 1.115 -0.716 0.350 RESID 63 (A): 0.777 -0.411 0.550 1.294 -1.179 0.347 RESID 64 (V): 4.414 -0.308 3.008 1.301 0.636 1.145 RESID 65 (N): 2.016 0.221 -0.595 0.403 -0.011 0.411 RESID 66 (Q): -1.271 -0.232 0.267 -0.099 -0.182 0.574 RESID 67 (G): -0.633 ----- 0.413 1.268 ----- 0.153 RESID 68 (D): -2.371 -0.128 0.239 -1.484 -0.918 -0.134 RESID 69 (A): 0.362 -0.249 1.627 1.248 -0.139 -0.400 RESID 70 (T): -0.072 -0.063 -0.340 -0.027 -0.156 0.024 RESID 71 (R): 2.260 -0.366 -0.482 -0.451 0.501 -0.072 RESID 72 (V): -2.176 -0.545 -1.297 1.810 0.749 0.725 RESID 73 (A): -3.725 -0.094 0.899 0.164 -0.547 -0.221 RESID 74 (W): -2.562 -0.085 1.578 1.654 0.138 -0.304 RESID 75 (L): -0.634 0.376 0.585 0.365 1.759 1.146 RESID 76 (A): 0.482 -0.071 0.178 0.774 0.146 0.913 RESID 77 (E): 0.354 -0.116 -0.183 0.132 -0.196 -0.456 RESID 78 (R): 1.588 -0.236 -0.237 -0.325 -0.465 0.030 RESID 79 (L): -0.623 0.222 0.332 -0.118 -0.488 0.722 RESID 80 (A): -0.510 -0.190 0.387 1.109 -0.316 0.479 RESID 81 (A): -1.122 -0.225 1.233 0.630 -0.374 -0.053 RESID 82 (Q): 2.695 -0.472 0.320 1.197 -0.713 0.653 RESID 83 (I): -2.525 -0.075 -0.123 0.037 0.516 1.212 RESID 84 (E): -0.254 -0.045 -0.160 0.180 0.168 0.154 RESID 85 (A): -1.808 -0.138 1.820 0.477 -0.113 0.517 RESID 86 (L): 0.366 -0.148 -1.032 0.511 1.274 0.193 RESID 87 (Q): 1.651 -0.338 0.155 0.717 -0.321 0.965 RESID 88 (R): -0.993 -0.092 0.731 0.546 -0.184 0.245 RESID 89 (E): 0.464 0.002 0.394 -0.672 -0.183 0.039 RESID 90 (A): -0.256 -0.264 -1.376 -0.056 -0.036 0.575 RESID 91 (A): -1.349 -0.124 0.444 0.052 -0.165 0.022 RESID 92 (T): 2.221 -0.165 -0.539 0.790 0.106 -0.047 RESID 93 (A): 0.425 -0.247 -0.313 -0.230 0.698 0.213 RESID 94 (T): -0.238 0.145 -0.371 -0.153 0.826 0.060 RESID 95 (L): 3.192 -0.150 -0.383 0.187 0.018 0.323 RESID 96 (R): 0.987 ----- ----- -1.750 0.593 0.513 RESID 97 (R): ----- -0.076 -0.910 -0.202 0.942 ----- RESID 98 (H): 3.212 0.230 -0.206 -2.134 0.177 0.280 RESID 99 (E): 7.696 -0.304 -0.152 -0.276 -1.931 0.405 RESID 100 (N): 2.074 -0.259 -0.974 -0.904 -1.332 0.263 RESID 101 (A): 0.945 -0.288 -1.294 -0.661 -0.031 0.066 RESID 102 (H): -1.801 0.259 1.453 -1.213 0.173 -0.216 RESID 103 (L): 5.459 -0.131 ----- 1.563 0.527 0.077 RESID 104 (P): ----- -0.067 0.986 0.412 -0.211 ----- RESID 105 (G): 2.575 ----- 1.302 1.811 ----- 0.945 RESID 106 (G): 0.100 ----- ----- 0.881 ----- -0.387 RESID 108 (L): ----- 0.057 0.068 -0.327 0.798 ----- RESID 109 (H): 0.528 -0.266 1.102 0.592 0.615 -0.136 RESID 110 (A): 0.657 -0.214 -0.020 -0.021 -0.726 -0.688 RESID 111 (R): 0.646 -0.124 -1.503 -0.281 0.182 0.367 RESID 112 (L): -0.705 0.056 -0.770 -0.045 -0.392 -0.252 RESID 113 (A): 0.343 ----- ----- 0.063 -0.670 -0.304 RESID 121 (R): ----- -0.042 0.619 0.752 0.119 ----- RESID 122 (L): 1.223 -0.123 0.632 0.346 1.153 1.027 RESID 123 (L): 0.440 -0.139 0.612 1.364 1.281 0.967 RESID 124 (A): -0.680 0.206 1.437 0.317 -0.284 0.323 RESID 125 (M): 1.586 0.056 -0.085 0.192 1.356 0.357 RESID 126 (K): 3.539 -0.240 -1.397 1.134 0.875 1.216 RESID 127 (N): -0.831 ----- ----- 0.153 0.212 0.507 RESID 130 (E): ----- ----- 1.188 0.710 ----- ----- RESID 131 (Q): 1.572 0.011 0.094 0.214 -0.578 0.271 RESID 132 (R): -0.738 ----- ----- -0.265 0.565 0.065 RESID 134 (A): ----- 0.056 -0.161 -0.023 -0.359 ----- RESID 135 (E): -2.152 -0.200 -1.151 0.635 -0.030 -0.710 RESID 136 (R): -0.906 -0.140 -1.210 -0.342 0.311 -0.003 RESID 137 (H): 3.689 -0.544 0.053 -1.679 -0.606 0.828 RESID 138 (D): 1.275 0.052 ----- -1.493 1.626 -0.868 RESID 139 (P): ----- 0.180 1.089 -0.085 0.446 ----- RESID 140 (Q): 2.395 -0.077 0.787 -0.115 -0.501 -0.082 RESID 141 (L): 2.000 -0.410 0.165 0.554 1.195 0.124 RESID 142 (A): -2.201 -0.345 0.884 0.831 -0.902 -0.518 RESID 143 (R): -0.807 ----- ----- -0.394 ----- -0.398 RESID 144 (E): ----- ----- 0.331 0.605 ----- 0.245 RESID 145 (I): 1.330 -0.246 -0.252 1.345 0.092 0.089 RESID 146 (T): 0.227 0.061 0.479 -0.534 0.108 0.465 RESID 147 (A): -0.166 ----- ----- 0.211 -0.268 0.057 RESID 149 (D): ----- 0.137 0.778 -1.802 0.298 ----- RESID 150 (E): 1.058 -0.064 0.572 1.004 -0.518 0.370 RESID 151 (R): 0.491 -0.194 0.691 1.538 0.951 0.346 RESID 152 (L): 3.781 -0.334 0.751 -0.045 0.326 0.921 RESID 153 (T): 5.599 -0.390 0.574 2.102 -0.006 0.854 RESID 154 (R): 0.037 -0.153 0.614 0.783 ----- -0.384 RESID 155 (C): 3.124 -0.114 0.216 1.069 -0.276 0.380 RESID 156 (R): -1.198 0.126 1.274 0.984 -0.496 1.209 RESID 157 (T): 3.653 0.180 -0.396 0.390 -0.038 0.756 RESID 158 (A): 1.421 ----- 1.813 0.600 -1.358 0.120 RESID 159 (I): 3.082 -0.241 -1.545 2.251 ----- 0.496 RESID 160 (A): -0.372 ----- ----- 0.527 -0.509 0.288 RESID 164 (R): ----- -0.281 0.243 -0.207 -0.014 0.424 RESID 165 (A): 0.413 -0.064 1.146 0.294 0.367 0.140 RESID 166 (L): 1.004 ----- ----- -0.295 0.467 0.489 RESID 167 (E): ----- -0.020 -1.599 -0.894 0.642 ----- RESID 168 (R): -0.718 0.000 -0.336 -0.909 0.022 -0.243 RESID 169 (I): 1.350 -0.086 -0.498 -0.376 0.598 0.092 RESID 170 (T): 0.693 -0.097 -1.100 -1.293 0.503 0.208 DATA CS_STAT_INFO N RMS: 2.016 ppm Count: 132 Average Difference: -0.440 +/- 1.975 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 136 Average Difference: 0.099 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 133 Average Difference: -0.082 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 149 Average Difference: -0.268 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 0.721 ppm Count: 138 Average Difference: -0.002 +/- 0.724 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 134 Average Difference: -0.248 +/- 0.536 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.447 -0.095 RESID 4 (P): C 177.939 177.939 176.451 1.488 RESID 4 (P): CA 64.407 64.407 62.692 1.715 RESID 4 (P): CB 31.729 31.729 32.306 -0.577 RESID 5 (L): N 121.414 121.414 123.944 -2.530 RESID 5 (L): CA 56.929 56.929 56.163 0.766 RESID 5 (L): CB 41.653 41.653 42.669 -1.016 RESID 5 (L): H 7.873 7.873 8.568 -0.695 RESID 6 (L): C 178.392 178.392 179.099 -0.707 RESID 6 (L): CA 57.486 57.486 57.261 0.225 RESID 6 (L): CB 42.246 42.246 42.011 0.235 RESID 7 (L): N 118.853 118.853 120.097 -1.244 RESID 7 (L): HA 3.943 3.943 4.078 -0.135 RESID 7 (L): C 178.010 178.010 178.803 -0.793 RESID 7 (L): CA 58.239 58.239 57.719 0.520 RESID 7 (L): CB 41.849 41.849 41.523 0.326 RESID 7 (L): H 7.899 7.899 8.070 -0.171 RESID 8 (Q): N 117.538 117.538 118.101 -0.563 RESID 8 (Q): HA 3.942 3.942 4.054 -0.112 RESID 8 (Q): C 178.603 178.603 178.285 0.318 RESID 8 (Q): CA 59.298 59.298 59.665 -0.367 RESID 8 (Q): CB 28.369 28.369 28.687 -0.318 RESID 8 (Q): H 8.011 8.011 8.890 -0.879 RESID 9 (S): N 114.297 114.297 117.039 -2.742 RESID 9 (S): HA 4.232 4.232 4.268 -0.036 RESID 9 (S): C 173.615 173.615 176.630 -3.015 RESID 9 (S): CA 61.259 61.259 62.395 -1.136 RESID 9 (S): CB 62.889 62.889 62.893 -0.004 RESID 9 (S): H 8.100 8.100 7.642 0.458 RESID 10 (L): N 121.752 121.752 122.502 -0.750 RESID 10 (L): C 177.475 177.475 178.793 -1.318 RESID 10 (L): CA 58.483 58.483 58.250 0.233 RESID 10 (L): CB 41.438 41.438 41.796 -0.358 RESID 10 (L): H 7.996 7.996 8.094 -0.098 RESID 11 (K): N 119.475 119.475 118.264 1.211 RESID 11 (K): HA 3.913 3.913 4.097 -0.184 RESID 11 (K): C 179.915 179.915 179.279 0.636 RESID 11 (K): CA 60.776 60.776 59.399 1.377 RESID 11 (K): CB 32.481 32.481 32.255 0.226 RESID 11 (K): H 8.621 8.621 8.094 0.527 RESID 12 (T): N 115.770 115.770 116.069 -0.299 RESID 12 (T): HA 3.981 3.981 4.074 -0.093 RESID 12 (T): C 177.131 177.131 176.437 0.694 RESID 12 (T): CA 66.418 66.418 67.056 -0.638 RESID 12 (T): CB 68.863 68.863 68.550 0.313 RESID 12 (T): H 8.068 8.068 7.862 0.206 RESID 13 (R): N 122.076 122.076 121.443 0.633 RESID 13 (R): HA 4.128 4.128 4.072 0.056 RESID 13 (R): C 179.627 179.627 178.883 0.744 RESID 13 (R): CA 59.681 59.681 59.444 0.237 RESID 13 (R): CB 31.366 31.366 30.069 1.297 RESID 13 (R): H 7.998 7.998 7.784 0.214 RESID 14 (V): N 120.800 120.800 119.894 0.906 RESID 14 (V): HA 3.579 3.579 3.832 -0.253 RESID 14 (V): C 177.399 177.399 177.376 0.023 RESID 14 (V): CA 67.328 67.328 66.559 0.769 RESID 14 (V): CB 31.290 31.290 31.801 -0.511 RESID 14 (V): H 8.534 8.534 7.434 1.100 RESID 15 (A): N 122.924 122.924 121.718 1.206 RESID 15 (A): HA 4.191 4.191 4.119 0.072 RESID 15 (A): C 179.766 179.766 179.213 0.553 RESID 15 (A): CA 55.406 55.406 54.698 0.708 RESID 15 (A): CB 17.798 17.798 18.224 -0.426 RESID 15 (A): H 7.970 7.970 7.691 0.279 RESID 16 (A): N 121.404 121.404 121.764 -0.360 RESID 16 (A): HA 3.910 3.910 4.234 -0.324 RESID 16 (A): C 177.533 177.533 179.796 -2.263 RESID 16 (A): CA 54.718 54.718 54.620 0.098 RESID 16 (A): CB 18.066 18.066 18.611 -0.545 RESID 16 (A): H 8.038 8.038 8.201 -0.163 RESID 17 (L): N 120.033 120.033 119.134 0.899 RESID 17 (L): HA 4.064 4.064 3.981 0.083 RESID 17 (L): C 178.705 178.705 178.365 0.340 RESID 17 (L): CA 57.493 57.493 57.520 -0.027 RESID 17 (L): CB 42.607 42.607 42.144 0.463 RESID 17 (L): H 7.951 7.951 7.714 0.237 RESID 18 (H): N 118.009 118.009 118.560 -0.551 RESID 18 (H): HA 4.014 4.014 4.075 -0.061 RESID 18 (H): C 177.934 177.934 176.720 1.214 RESID 18 (H): CA 60.325 60.325 60.130 0.195 RESID 18 (H): CB 28.703 28.703 30.069 -1.366 RESID 18 (H): H 8.339 8.339 8.173 0.166 RESID 19 (T): N 114.200 114.200 111.135 3.065 RESID 19 (T): HA 4.032 4.032 4.073 -0.041 RESID 19 (T): C 175.507 175.507 175.966 -0.459 RESID 19 (T): CA 65.558 65.558 63.927 1.631 RESID 19 (T): CB 68.853 68.853 68.966 -0.114 RESID 19 (T): H 7.667 7.667 7.709 -0.042 RESID 20 (L): N 121.500 121.500 120.654 0.846 RESID 20 (L): HA 4.135 4.135 4.360 -0.225 RESID 20 (L): C 177.597 177.597 176.997 0.600 RESID 20 (L): CA 57.326 57.326 55.439 1.887 RESID 20 (L): CB 43.485 43.485 43.326 0.159 RESID 20 (L): H 7.550 7.550 7.415 0.135 RESID 21 (I): N 114.410 114.410 112.009 2.401 RESID 21 (I): HA 3.837 3.837 4.355 -0.518 RESID 21 (I): C 176.555 176.555 176.193 0.362 RESID 21 (I): CA 61.401 61.401 59.441 1.960 RESID 21 (I): CB 36.924 36.924 38.487 -1.563 RESID 21 (I): H 8.381 8.381 7.409 0.972 RESID 22 (G): N 108.631 108.631 110.699 -2.068 RESID 22 (G): CA 48.174 48.174 46.906 1.268 RESID 22 (G): H 7.671 7.671 8.188 -0.517 RESID 23 (P): HA 4.427 4.427 4.337 0.090 RESID 23 (P): C 177.167 177.167 177.412 -0.245 RESID 23 (P): CA 64.692 64.692 64.178 0.514 RESID 23 (P): CB 32.179 32.179 31.092 1.087 RESID 24 (L): N 117.331 117.331 116.868 0.463 RESID 24 (L): HA 4.428 4.428 4.672 -0.244 RESID 24 (L): C 178.065 178.065 177.819 0.246 RESID 24 (L): CA 54.289 54.289 54.802 -0.513 RESID 24 (L): CB 42.787 42.787 40.980 1.806 RESID 24 (L): H 7.894 7.894 7.736 0.158 RESID 25 (A): N 121.648 121.648 122.066 -0.418 RESID 25 (A): HA 3.642 3.642 3.916 -0.274 RESID 25 (A): C 178.615 178.615 178.682 -0.067 RESID 25 (A): CA 55.294 55.294 55.110 0.184 RESID 25 (A): CB 19.113 19.113 18.434 0.679 RESID 25 (A): H 7.586 7.586 7.252 0.334 RESID 26 (S): N 109.404 109.404 110.644 -1.240 RESID 26 (S): HA 4.204 4.204 4.491 -0.287 RESID 26 (S): C 174.433 174.433 174.705 -0.272 RESID 26 (S): CA 58.969 58.969 59.558 -0.589 RESID 26 (S): CB 63.568 63.568 63.901 -0.333 RESID 26 (S): H 8.090 8.090 8.217 -0.127 RESID 27 (Q): N 122.159 122.159 120.892 1.267 RESID 27 (Q): CA 57.101 57.101 54.924 2.177 RESID 27 (Q): CB 29.625 29.625 30.403 -0.778 RESID 27 (Q): H 7.889 7.889 7.755 0.134 RESID 30 (F): HA 4.581 4.581 4.735 -0.154 RESID 30 (F): C 175.397 175.397 174.540 0.857 RESID 30 (F): CA 55.975 55.975 58.252 -2.276 RESID 30 (F): CB 41.477 41.477 40.364 1.113 RESID 31 (S): N 122.483 122.483 123.570 -1.087 RESID 31 (S): CA 58.044 58.044 55.668 2.376 RESID 31 (S): CB 62.334 62.334 64.707 -2.373 RESID 31 (S): H 10.332 10.332 8.086 2.246 RESID 32 (P): HA 4.427 4.427 4.514 -0.087 RESID 32 (P): C 177.165 177.165 177.563 -0.398 RESID 32 (P): CA 64.391 64.391 64.230 0.161 RESID 32 (P): CB 32.073 32.073 32.312 -0.239 RESID 33 (R): N 114.830 114.830 118.940 -4.110 RESID 33 (R): HA 4.298 4.298 4.429 -0.131 RESID 33 (R): C 175.978 175.978 175.145 0.833 RESID 33 (R): CA 55.219 55.219 55.112 0.107 RESID 33 (R): CB 30.192 30.192 30.167 0.025 RESID 33 (R): H 7.627 7.627 8.230 -0.603 RESID 34 (F): N 121.713 121.713 119.948 1.765 RESID 34 (F): HA 4.373 4.373 4.357 0.016 RESID 34 (F): C 175.522 175.522 175.571 -0.049 RESID 34 (F): CA 58.188 58.188 57.600 0.588 RESID 34 (F): CB 39.252 39.252 38.918 0.334 RESID 34 (F): H 7.435 7.435 7.692 -0.257 RESID 35 (D): N 128.517 128.517 127.017 1.500 RESID 35 (D): HA 4.542 4.542 4.832 -0.290 RESID 35 (D): C 175.542 175.542 176.535 -0.993 RESID 35 (D): CA 53.301 53.301 53.548 -0.247 RESID 35 (D): CB 39.897 39.897 40.973 -1.076 RESID 35 (D): H 7.716 7.716 8.761 -1.045 RESID 36 (R): N 123.319 123.319 118.608 4.711 RESID 36 (R): HA 3.591 3.591 4.309 -0.718 RESID 36 (R): C 177.713 177.713 178.548 -0.835 RESID 36 (R): CA 58.393 58.393 58.650 -0.257 RESID 36 (R): CB 30.127 30.127 30.629 -0.502 RESID 36 (R): H 7.986 7.986 8.227 -0.241 RESID 37 (Q): N 115.995 115.995 118.738 -2.743 RESID 37 (Q): HA 4.216 4.216 4.236 -0.020 RESID 37 (Q): C 176.758 176.758 177.538 -0.780 RESID 37 (Q): CA 57.449 57.449 57.843 -0.394 RESID 37 (Q): CB 27.855 27.855 28.656 -0.801 RESID 37 (Q): H 8.404 8.404 8.527 -0.123 RESID 38 (L): N 118.578 118.578 118.560 0.018 RESID 38 (L): HA 3.877 3.877 4.301 -0.424 RESID 38 (L): C 174.588 174.588 175.640 -1.052 RESID 38 (L): CA 55.229 55.229 55.306 -0.077 RESID 38 (L): CB 42.962 42.962 42.647 0.315 RESID 38 (L): H 7.200 7.200 8.054 -0.854 RESID 39 (F): N 116.297 116.297 118.959 -2.662 RESID 39 (F): HA 4.654 4.654 4.706 -0.052 RESID 39 (F): C 174.819 174.819 175.035 -0.216 RESID 39 (F): CA 56.468 56.468 56.663 -0.195 RESID 39 (F): CB 42.167 42.167 42.104 0.063 RESID 39 (F): H 7.643 7.643 7.358 0.285 RESID 40 (A): N 129.265 129.265 127.771 1.494 RESID 40 (A): HA 4.362 4.362 4.743 -0.381 RESID 40 (A): C 179.902 179.902 175.572 4.330 RESID 40 (A): CA 53.050 53.050 51.230 1.820 RESID 40 (A): CB 19.621 19.621 19.877 -0.256 RESID 40 (A): H 11.522 11.522 8.697 2.825 RESID 41 (C): N 119.133 119.133 120.901 -1.768 RESID 41 (C): HA 4.157 4.157 4.752 -0.595 RESID 41 (C): C 174.235 174.235 174.789 -0.554 RESID 41 (C): CA 58.841 58.841 58.173 0.668 RESID 41 (C): CB 28.192 28.192 29.657 -1.465 RESID 41 (C): H 9.485 9.485 8.535 0.950 RESID 42 (R): N 122.708 122.708 124.727 -2.019 RESID 42 (R): HA 4.452 4.452 4.458 -0.006 RESID 42 (R): C 177.110 177.110 176.215 0.895 RESID 42 (R): CA 55.230 55.230 55.646 -0.416 RESID 42 (R): CB 29.559 29.559 30.022 -0.463 RESID 42 (R): H 8.436 8.436 8.675 -0.239 RESID 43 (G): N 108.436 108.436 109.088 -0.652 RESID 43 (G): C 173.531 173.531 173.107 0.424 RESID 43 (G): CA 45.512 45.512 44.934 0.578 RESID 43 (G): H 7.740 7.740 8.055 -0.315 RESID 44 (A): N 122.462 122.462 125.146 -2.684 RESID 44 (A): HA 4.518 4.518 4.627 -0.109 RESID 44 (A): C 176.735 176.735 175.944 0.791 RESID 44 (A): CA 52.442 52.442 52.120 0.322 RESID 44 (A): CB 20.752 20.752 19.985 0.767 RESID 44 (A): H 8.401 8.401 8.310 0.091 RESID 45 (R): N 114.663 114.663 121.444 -6.781 RESID 45 (R): HA 4.981 4.981 4.790 0.191 RESID 45 (R): C 177.959 177.959 175.278 2.681 RESID 45 (R): CA 53.884 53.884 55.791 -1.907 RESID 45 (R): CB 32.076 32.076 33.160 -1.084 RESID 45 (R): H 8.016 8.016 8.212 -0.196 RESID 46 (L): N 124.360 124.360 124.236 0.124 RESID 46 (L): HA 4.051 4.051 4.299 -0.248 RESID 46 (L): C 179.163 179.163 178.149 1.014 RESID 46 (L): CA 58.823 58.823 56.770 2.053 RESID 46 (L): CB 41.630 41.630 42.369 -0.739 RESID 46 (L): H 8.934 8.934 8.423 0.511 RESID 47 (G): N 103.202 103.202 106.763 -3.561 RESID 47 (G): C 175.652 175.652 175.403 0.249 RESID 47 (G): CA 46.941 46.941 47.214 -0.273 RESID 47 (G): H 9.370 9.370 8.760 0.610 RESID 48 (D): N 121.215 121.215 120.936 0.279 RESID 48 (D): HA 4.353 4.353 4.577 -0.224 RESID 48 (D): C 178.160 178.160 178.003 0.157 RESID 48 (D): CA 57.534 57.534 56.950 0.584 RESID 48 (D): CB 40.579 40.579 41.194 -0.615 RESID 48 (D): H 7.664 7.664 7.720 -0.056 RESID 49 (Y): N 120.041 120.041 119.565 0.476 RESID 49 (Y): HA 3.953 3.953 4.389 -0.436 RESID 49 (Y): C 177.558 177.558 177.884 -0.326 RESID 49 (Y): CA 60.713 60.713 61.068 -0.355 RESID 49 (Y): CB 37.613 37.613 38.734 -1.121 RESID 49 (Y): H 7.226 7.226 7.304 -0.078 RESID 50 (L): N 120.180 120.180 119.684 0.496 RESID 50 (L): HA 4.077 4.077 4.247 -0.170 RESID 50 (L): C 177.830 177.830 179.321 -1.491 RESID 50 (L): CA 58.139 58.139 57.146 0.993 RESID 50 (L): CB 41.229 41.229 40.896 0.333 RESID 50 (L): H 7.456 7.456 7.880 -0.424 RESID 51 (T): N 115.985 115.985 114.899 1.086 RESID 51 (T): HA 3.961 3.961 4.121 -0.160 RESID 51 (T): C 176.085 176.085 176.614 -0.529 RESID 51 (T): CA 66.997 66.997 66.457 0.540 RESID 51 (T): CB 68.571 68.571 68.717 -0.146 RESID 51 (T): H 8.048 8.048 7.928 0.120 RESID 52 (E): N 121.979 121.979 120.713 1.266 RESID 52 (E): HA 4.183 4.183 4.226 -0.043 RESID 52 (E): C 178.558 178.558 178.143 0.415 RESID 52 (E): CA 60.443 60.443 58.844 1.599 RESID 52 (E): CB 28.770 28.770 29.556 -0.786 RESID 52 (E): H 7.467 7.467 7.822 -0.355 RESID 53 (A): N 123.055 123.055 122.813 0.242 RESID 53 (A): HA 4.332 4.332 4.183 0.149 RESID 53 (A): C 179.511 179.511 179.574 -0.063 RESID 53 (A): CA 55.429 55.429 55.142 0.288 RESID 53 (A): CB 17.029 17.029 18.171 -1.142 RESID 53 (A): H 8.063 8.063 7.740 0.323 RESID 54 (E): N 116.721 116.721 119.063 -2.342 RESID 54 (E): HA 3.898 3.898 4.115 -0.217 RESID 54 (E): C 180.024 180.024 178.759 1.265 RESID 54 (E): CA 60.324 60.324 59.552 0.772 RESID 54 (E): CB 28.967 28.967 29.769 -0.802 RESID 54 (E): H 8.396 8.396 8.071 0.325 RESID 55 (E): N 122.383 122.383 118.825 3.558 RESID 55 (E): HA 4.024 4.024 4.286 -0.262 RESID 55 (E): C 179.390 179.390 179.278 0.112 RESID 55 (E): CA 59.609 59.609 58.821 0.788 RESID 55 (E): CB 29.203 29.203 29.572 -0.369 RESID 55 (E): H 8.509 8.509 7.760 0.749 RESID 56 (S): N 118.392 118.392 115.725 2.667 RESID 56 (S): HA 3.806 3.806 4.289 -0.483 RESID 56 (S): C 176.327 176.327 175.747 0.580 RESID 56 (S): CA 62.239 62.239 61.808 0.431 RESID 56 (S): CB 63.549 63.549 63.000 0.549 RESID 56 (S): H 8.920 8.920 7.587 1.333 RESID 57 (L): N 122.726 122.726 122.196 0.530 RESID 57 (L): HA 4.069 4.069 4.237 -0.168 RESID 57 (L): C 178.015 178.015 178.488 -0.473 RESID 57 (L): CA 58.403 58.403 57.151 1.252 RESID 57 (L): CB 40.841 40.841 41.424 -0.583 RESID 57 (L): H 7.990 7.990 7.537 0.453 RESID 58 (T): N 117.384 117.384 110.689 6.695 RESID 58 (T): HA 4.237 4.237 4.091 0.146 RESID 58 (T): C 177.853 177.853 176.777 1.076 RESID 58 (T): CA 66.700 66.700 65.737 0.962 RESID 58 (T): CB 68.472 68.472 69.007 -0.535 RESID 58 (T): H 8.036 8.036 7.741 0.295 RESID 59 (H): N 121.598 121.598 120.578 1.020 RESID 59 (H): CA 58.257 58.257 59.342 -1.085 RESID 59 (H): CB 30.241 30.241 30.289 -0.048 RESID 59 (H): H 8.306 8.306 7.740 0.566 RESID 61 (E): HA 3.731 3.731 3.916 -0.185 RESID 61 (E): C 178.397 178.397 178.286 0.111 RESID 61 (E): CA 60.559 60.559 59.040 1.519 RESID 61 (E): CB 29.474 29.474 29.510 -0.036 RESID 62 (A): N 120.523 120.523 121.836 -1.313 RESID 62 (A): HA 4.206 4.206 3.951 0.255 RESID 62 (A): C 178.841 178.841 179.031 -0.190 RESID 62 (A): CA 55.461 55.461 54.886 0.575 RESID 62 (A): CB 17.776 17.776 18.260 -0.484 RESID 62 (A): H 7.727 7.727 7.411 0.316 RESID 63 (A): N 120.024 120.024 119.897 0.127 RESID 63 (A): HA 4.182 4.182 4.380 -0.198 RESID 63 (A): C 179.925 179.925 179.441 0.484 RESID 63 (A): CA 55.331 55.331 54.086 1.246 RESID 63 (A): CB 18.250 18.250 18.599 -0.349 RESID 63 (A): H 7.834 7.834 7.439 0.395 RESID 64 (V): N 119.517 119.517 118.390 1.127 RESID 64 (V): HA 3.517 3.517 3.608 -0.091 RESID 64 (V): C 179.711 179.711 177.297 2.414 RESID 64 (V): CA 66.214 66.214 66.177 0.037 RESID 64 (V): CB 31.623 31.623 31.246 0.377 RESID 64 (V): H 8.505 8.505 7.408 1.097 RESID 65 (N): N 119.510 119.510 116.210 3.300 RESID 65 (N): HA 4.443 4.443 4.241 0.202 RESID 65 (N): C 177.042 177.042 177.780 -0.738 RESID 65 (N): CA 55.956 55.956 56.297 -0.341 RESID 65 (N): CB 38.308 38.308 38.420 -0.112 RESID 65 (N): H 8.104 8.104 7.822 0.282 RESID 66 (Q): N 116.880 116.880 117.794 -0.914 RESID 66 (Q): HA 4.247 4.247 4.253 -0.006 RESID 66 (Q): C 176.836 176.836 177.262 -0.426 RESID 66 (Q): CA 56.373 56.373 57.728 -1.355 RESID 66 (Q): CB 29.380 29.380 29.464 -0.084 RESID 66 (Q): H 7.936 7.936 7.416 0.520 RESID 67 (G): N 108.555 108.555 107.276 1.279 RESID 67 (G): C 174.530 174.530 173.707 0.823 RESID 67 (G): CA 46.264 46.264 44.624 1.640 RESID 67 (G): H 7.878 7.878 7.908 -0.030 RESID 68 (D): N 119.205 119.205 122.385 -3.180 RESID 68 (D): HA 4.768 4.768 4.791 -0.023 RESID 68 (D): C 175.429 175.429 175.852 -0.423 RESID 68 (D): CA 52.329 52.329 54.137 -1.808 RESID 68 (D): CB 40.169 40.169 41.482 -1.313 RESID 68 (D): H 7.719 7.719 7.879 -0.160 RESID 69 (A): N 127.348 127.348 129.186 -1.838 RESID 69 (A): HA 3.926 3.926 4.139 -0.213 RESID 69 (A): C 180.433 180.433 178.753 1.680 RESID 69 (A): CA 55.674 55.674 54.856 0.818 RESID 69 (A): CB 19.046 19.046 18.984 0.062 RESID 69 (A): H 8.192 8.192 8.744 -0.552 RESID 70 (T): N 114.481 114.481 113.482 0.999 RESID 70 (T): HA 4.002 4.002 4.105 -0.103 RESID 70 (T): C 176.469 176.469 176.532 -0.063 RESID 70 (T): CA 66.005 66.005 66.152 -0.147 RESID 70 (T): CB 68.600 68.600 68.741 -0.141 RESID 70 (T): H 8.411 8.411 8.579 -0.168 RESID 71 (R): N 123.465 123.465 121.101 2.364 RESID 71 (R): HA 4.146 4.146 4.511 -0.365 RESID 71 (R): C 178.134 178.134 178.718 -0.584 RESID 71 (R): CA 58.685 58.685 58.919 -0.234 RESID 71 (R): CB 30.608 30.608 30.026 0.582 RESID 71 (R): H 7.479 7.479 7.891 -0.412 RESID 72 (V): N 118.464 118.464 120.378 -1.914 RESID 72 (V): HA 3.317 3.317 3.779 -0.462 RESID 72 (V): C 176.705 176.705 177.298 -0.593 RESID 72 (V): CA 67.074 67.074 66.033 1.041 RESID 72 (V): CB 31.990 31.990 31.684 0.306 RESID 72 (V): H 8.226 8.226 7.625 0.601 RESID 73 (A): N 118.705 118.705 122.600 -3.895 RESID 73 (A): HA 4.004 4.004 4.058 -0.054 RESID 73 (A): C 180.225 180.225 179.202 1.023 RESID 73 (A): CA 55.396 55.396 55.353 0.043 RESID 73 (A): CB 18.051 18.051 18.485 -0.434 RESID 73 (A): H 7.569 7.569 7.790 -0.221 RESID 74 (W): N 117.992 117.992 119.876 -1.884 RESID 74 (W): HA 4.290 4.290 4.371 -0.081 RESID 74 (W): C 179.152 179.152 177.293 1.859 RESID 74 (W): CA 61.147 61.147 59.852 1.294 RESID 74 (W): CB 29.408 29.408 29.318 0.090 RESID 74 (W): H 7.698 7.698 8.022 -0.324 RESID 75 (L): N 120.018 120.018 120.987 -0.969 RESID 75 (L): HA 3.802 3.802 3.508 0.294 RESID 75 (L): C 179.167 179.167 178.427 0.740 RESID 75 (L): CA 57.770 57.770 56.901 0.869 RESID 75 (L): CB 43.478 43.478 41.638 1.840 RESID 75 (L): H 8.701 8.701 7.425 1.276 RESID 76 (A): N 121.674 121.674 121.667 0.007 RESID 76 (A): HA 3.849 3.849 3.913 -0.064 RESID 76 (A): C 179.966 179.966 179.765 0.201 RESID 76 (A): CA 55.837 55.837 55.210 0.627 RESID 76 (A): CB 18.139 18.139 17.969 0.170 RESID 76 (A): H 8.918 8.918 8.025 0.893 RESID 77 (E): N 118.509 118.509 117.866 0.643 RESID 77 (E): HA 3.909 3.909 3.990 -0.081 RESID 77 (E): C 178.967 178.967 179.007 -0.040 RESID 77 (E): CA 59.363 59.363 59.122 0.241 RESID 77 (E): CB 29.436 29.436 29.661 -0.225 RESID 77 (E): H 7.495 7.495 7.989 -0.494 RESID 78 (R): N 121.040 121.040 120.120 0.920 RESID 78 (R): HA 3.796 3.796 3.989 -0.193 RESID 78 (R): C 178.108 178.108 178.345 -0.237 RESID 78 (R): CA 58.581 58.581 59.145 -0.564 RESID 78 (R): CB 29.491 29.491 29.950 -0.459 RESID 78 (R): H 7.709 7.709 7.479 0.230 RESID 79 (L): N 119.560 119.560 119.697 -0.137 RESID 79 (L): HA 4.253 4.253 4.042 0.211 RESID 79 (L): C 178.451 178.451 178.578 -0.127 RESID 79 (L): CA 57.432 57.432 57.588 -0.156 RESID 79 (L): CB 41.446 41.446 41.970 -0.524 RESID 79 (L): H 8.562 8.562 8.162 0.400 RESID 80 (A): N 120.047 120.047 120.579 -0.532 RESID 80 (A): HA 3.822 3.822 4.008 -0.186 RESID 80 (A): C 179.778 179.778 179.393 0.385 RESID 80 (A): CA 56.013 56.013 54.929 1.084 RESID 80 (A): CB 17.750 17.750 18.059 -0.309 RESID 80 (A): H 8.073 8.073 7.678 0.395 RESID 81 (A): N 119.605 119.605 120.845 -1.240 RESID 81 (A): HA 4.121 4.121 4.364 -0.243 RESID 81 (A): C 180.969 180.969 179.769 1.200 RESID 81 (A): CA 55.027 55.027 54.359 0.668 RESID 81 (A): CB 18.265 18.265 18.626 -0.361 RESID 81 (A): H 7.517 7.517 7.592 -0.075 RESID 82 (Q): N 120.268 120.268 117.581 2.687 RESID 82 (Q): HA 3.577 3.577 4.033 -0.456 RESID 82 (Q): C 178.713 178.713 178.432 0.281 RESID 82 (Q): CA 59.724 59.724 58.549 1.175 RESID 82 (Q): CB 28.109 28.109 28.800 -0.691 RESID 82 (Q): H 8.290 8.290 7.771 0.519 RESID 83 (I): N 118.450 118.450 120.847 -2.397 RESID 83 (I): HA 3.541 3.541 3.604 -0.063 RESID 83 (I): C 177.811 177.811 177.951 -0.140 RESID 83 (I): CA 65.755 65.755 65.651 0.104 RESID 83 (I): CB 38.379 38.379 37.879 0.500 RESID 83 (I): H 8.779 8.779 7.608 1.171 RESID 84 (E): N 118.709 118.709 118.982 -0.273 RESID 84 (E): HA 3.953 3.953 4.012 -0.059 RESID 84 (E): C 178.940 178.940 179.114 -0.174 RESID 84 (E): CA 59.557 59.557 59.323 0.234 RESID 84 (E): CB 29.321 29.321 29.192 0.129 RESID 84 (E): H 7.885 7.885 7.714 0.171 RESID 85 (A): N 120.392 120.392 121.880 -1.488 RESID 85 (A): HA 4.156 4.156 4.213 -0.057 RESID 85 (A): C 181.291 181.291 179.777 1.514 RESID 85 (A): CA 55.262 55.262 54.739 0.523 RESID 85 (A): CB 18.839 18.839 18.790 0.049 RESID 85 (A): H 8.013 8.013 7.606 0.407 RESID 86 (L): N 118.589 118.589 118.421 0.168 RESID 86 (L): HA 4.051 4.051 4.196 -0.145 RESID 86 (L): C 178.323 178.323 179.351 -1.028 RESID 86 (L): CA 58.121 58.121 57.679 0.442 RESID 86 (L): CB 42.757 42.757 41.914 0.843 RESID 86 (L): H 8.266 8.266 8.038 0.228 RESID 87 (Q): N 119.915 119.915 118.255 1.660 RESID 87 (Q): HA 3.716 3.716 4.052 -0.336 RESID 87 (Q): C 178.971 178.971 178.843 0.128 RESID 87 (Q): CA 59.810 59.810 58.965 0.845 RESID 87 (Q): CB 28.316 28.316 28.605 -0.289 RESID 87 (Q): H 8.933 8.933 7.881 1.052 RESID 88 (R): N 118.312 118.312 119.359 -1.047 RESID 88 (R): HA 4.058 4.058 4.147 -0.089 RESID 88 (R): C 179.306 179.306 178.623 0.683 RESID 88 (R): CA 59.434 59.434 58.894 0.540 RESID 88 (R): CB 30.288 30.288 30.446 -0.158 RESID 88 (R): H 7.975 7.975 7.753 0.222 RESID 89 (E): N 119.678 119.678 119.326 0.352 RESID 89 (E): HA 4.180 4.180 4.210 -0.030 RESID 89 (E): C 178.781 178.781 178.447 0.334 RESID 89 (E): CA 58.180 58.180 58.790 -0.610 RESID 89 (E): CB 29.526 29.526 29.711 -0.185 RESID 89 (E): H 7.729 7.729 7.702 0.027 RESID 90 (A): N 121.010 121.010 121.422 -0.412 RESID 90 (A): HA 3.918 3.918 4.125 -0.207 RESID 90 (A): C 177.601 177.601 178.675 -1.074 RESID 90 (A): CA 54.499 54.499 54.507 -0.008 RESID 90 (A): CB 18.320 18.320 18.471 -0.151 RESID 90 (A): H 8.294 8.294 7.746 0.548 RESID 91 (A): N 119.888 119.888 120.077 -0.189 RESID 91 (A): HA 4.167 4.167 4.283 -0.116 RESID 91 (A): C 179.459 179.459 178.972 0.487 RESID 91 (A): CA 54.453 54.453 54.528 -0.075 RESID 91 (A): CB 18.452 18.452 18.702 -0.250 RESID 91 (A): H 7.809 7.809 7.669 0.140 RESID 92 (T): N 112.361 112.361 111.518 0.843 RESID 92 (T): HA 4.079 4.079 4.200 -0.121 RESID 92 (T): C 175.581 175.581 176.041 -0.460 RESID 92 (T): CA 64.462 64.462 64.441 0.021 RESID 92 (T): CB 69.311 69.311 68.461 0.850 RESID 92 (T): H 7.746 7.746 7.674 0.072 RESID 93 (A): N 124.435 124.435 123.277 1.158 RESID 93 (A): HA 4.160 4.160 4.431 -0.271 RESID 93 (A): C 178.916 178.916 178.733 0.183 RESID 93 (A): CA 54.192 54.192 54.244 -0.052 RESID 93 (A): CB 19.195 19.195 18.237 0.958 RESID 93 (A): H 8.014 8.014 7.529 0.485 RESID 94 (T): N 111.825 111.825 110.035 1.790 RESID 94 (T): HA 4.081 4.081 4.162 -0.081 RESID 94 (T): C 175.073 175.073 175.140 -0.067 RESID 94 (T): CA 63.792 63.792 63.717 0.075 RESID 94 (T): CB 69.500 69.500 69.051 0.449 RESID 94 (T): H 7.831 7.831 7.747 0.084 RESID 95 (L): N 122.996 122.996 120.486 2.510 RESID 95 (L): HA 4.220 4.220 4.455 -0.235 RESID 95 (L): C 177.650 177.650 177.976 -0.326 RESID 95 (L): CA 56.214 56.214 56.251 -0.037 RESID 95 (L): CB 42.163 42.163 42.388 -0.225 RESID 95 (L): H 7.725 7.725 7.333 0.392 RESID 96 (R): N 119.935 119.935 118.516 1.419 RESID 96 (R): CA 56.498 56.498 57.918 -1.420 RESID 96 (R): CB 30.354 30.354 29.871 0.483 RESID 96 (R): H 7.986 7.986 7.708 0.278 RESID 97 (R): HA 4.214 4.214 4.267 -0.053 RESID 97 (R): C 176.534 176.534 177.093 -0.559 RESID 97 (R): CA 57.993 57.993 57.528 0.465 RESID 97 (R): CB 30.462 30.462 29.279 1.183 RESID 98 (H): N 120.885 120.885 118.377 2.508 RESID 98 (H): HA 4.531 4.531 4.288 0.243 RESID 98 (H): C 175.616 175.616 175.475 0.141 RESID 98 (H): CA 56.712 56.712 58.928 -2.216 RESID 98 (H): CB 30.436 30.436 30.376 0.060 RESID 98 (H): H 7.985 7.985 7.810 0.175 RESID 99 (E): N 121.579 121.579 116.458 5.121 RESID 99 (E): HA 4.170 4.170 4.436 -0.266 RESID 99 (E): C 176.359 176.359 177.796 -1.437 RESID 99 (E): CA 57.113 57.113 56.495 0.618 RESID 99 (E): CB 30.204 30.204 30.885 -0.681 RESID 99 (E): H 8.333 8.333 7.744 0.589 RESID 100 (N): N 118.944 118.944 119.240 -0.296 RESID 100 (N): HA 4.622 4.622 4.419 0.203 RESID 100 (N): C 175.239 175.239 177.069 -1.830 RESID 100 (N): CA 53.455 53.455 56.112 -2.657 RESID 100 (N): CB 38.866 38.866 38.395 0.471 RESID 100 (N): H 8.394 8.394 8.727 -0.333 RESID 101 (A): N 123.286 123.286 119.781 3.505 RESID 101 (A): HA 4.161 4.161 4.355 -0.194 RESID 101 (A): C 177.232 177.232 179.052 -1.820 RESID 101 (A): CA 53.210 53.210 53.880 -0.670 RESID 101 (A): CB 19.177 19.177 19.203 -0.026 RESID 101 (A): H 8.063 8.063 7.892 0.171 RESID 102 (H): N 116.894 116.894 118.375 -1.481 RESID 102 (H): HA 4.556 4.556 4.496 0.060 RESID 102 (H): C 178.255 178.255 177.111 1.144 RESID 102 (H): CA 58.376 58.376 57.654 0.723 RESID 102 (H): CB 30.152 30.152 29.833 0.319 RESID 102 (H): H 8.200 8.200 8.057 0.143 RESID 103 (L): N 124.186 124.186 120.898 3.288 RESID 103 (L): HA 4.090 4.090 4.148 -0.058 RESID 103 (L): CA 58.459 58.459 58.311 0.148 RESID 103 (L): CB 41.211 41.211 40.113 1.098 RESID 103 (L): H 8.661 8.661 8.522 0.139 RESID 104 (P): HA 4.309 4.309 4.423 -0.114 RESID 104 (P): C 177.863 177.863 176.735 1.128 RESID 104 (P): CA 64.059 64.059 62.956 1.103 RESID 104 (P): CB 31.861 31.861 32.133 -0.272 RESID 105 (G): N 108.757 108.757 105.717 3.040 RESID 105 (G): C 175.315 175.315 174.187 1.128 RESID 105 (G): CA 46.047 46.047 44.353 1.694 RESID 105 (G): H 8.699 8.699 7.627 1.072 RESID 106 (G): N 108.954 108.954 108.265 0.689 RESID 106 (G): CA 46.566 46.566 45.280 1.286 RESID 106 (G): H 8.267 8.267 8.592 -0.325 RESID 108 (L): HA 4.004 4.004 4.025 -0.021 RESID 108 (L): C 178.535 178.535 178.794 -0.259 RESID 108 (L): CA 57.940 57.940 57.219 0.721 RESID 108 (L): CB 42.040 42.040 41.488 0.552 RESID 109 (H): N 117.872 117.872 117.624 0.248 RESID 109 (H): HA 4.074 4.074 4.286 -0.212 RESID 109 (H): C 178.079 178.079 177.014 1.065 RESID 109 (H): CA 60.604 60.604 60.536 0.068 RESID 109 (H): CB 30.100 30.100 29.131 0.969 RESID 109 (H): H 8.122 8.122 8.331 -0.209 RESID 110 (A): N 122.573 122.573 121.792 0.781 RESID 110 (A): HA 4.144 4.144 4.361 -0.217 RESID 110 (A): C 179.952 179.952 179.227 0.725 RESID 110 (A): CA 54.979 54.979 54.581 0.398 RESID 110 (A): CB 17.982 17.982 18.741 -0.759 RESID 110 (A): H 7.850 7.850 7.777 0.073 RESID 111 (R): N 119.357 119.357 118.623 0.734 RESID 111 (R): HA 3.888 3.888 3.950 -0.062 RESID 111 (R): C 177.596 177.596 179.064 -1.468 RESID 111 (R): CA 58.417 58.417 58.757 -0.340 RESID 111 (R): CB 30.090 30.090 29.889 0.201 RESID 111 (R): H 7.904 7.904 7.464 0.440 RESID 112 (L): N 119.046 119.046 119.743 -0.697 RESID 112 (L): HA 4.013 4.013 4.000 0.013 RESID 112 (L): C 178.001 178.001 178.828 -0.827 RESID 112 (L): CA 58.597 58.597 58.406 0.191 RESID 112 (L): CB 41.529 41.529 41.929 -0.400 RESID 112 (L): H 8.174 8.174 8.392 -0.218 RESID 113 (A): N 119.436 119.436 119.164 0.272 RESID 113 (A): CA 55.060 55.060 55.074 -0.014 RESID 113 (A): CB 17.887 17.887 18.466 -0.579 RESID 113 (A): H 7.676 7.676 7.979 -0.303 RESID 121 (R): HA 4.077 4.077 4.112 -0.035 RESID 121 (R): C 179.291 179.291 178.549 0.742 RESID 121 (R): CA 59.527 59.527 58.804 0.723 RESID 121 (R): CB 30.210 30.210 30.100 0.110 RESID 122 (L): N 121.026 121.026 120.254 0.772 RESID 122 (L): HA 3.966 3.966 4.079 -0.113 RESID 122 (L): C 179.517 179.517 178.997 0.520 RESID 122 (L): CA 58.000 58.000 57.761 0.238 RESID 122 (L): CB 42.883 42.883 41.804 1.079 RESID 122 (L): H 8.661 8.661 7.631 1.030 RESID 123 (L): N 119.671 119.671 118.862 0.809 RESID 123 (L): HA 3.901 3.901 4.094 -0.193 RESID 123 (L): C 179.233 179.233 178.602 0.631 RESID 123 (L): CA 58.229 58.229 56.870 1.359 RESID 123 (L): CB 42.000 42.000 40.764 1.236 RESID 123 (L): H 8.579 8.579 7.717 0.862 RESID 124 (A): N 121.750 121.750 122.399 -0.649 RESID 124 (A): HA 4.178 4.178 3.981 0.197 RESID 124 (A): C 181.255 181.255 179.808 1.447 RESID 124 (A): CA 55.338 55.338 54.990 0.348 RESID 124 (A): CB 17.837 17.837 18.119 -0.282 RESID 124 (A): H 7.780 7.780 7.414 0.366 RESID 125 (M): N 118.687 118.687 117.165 1.522 RESID 125 (M): HA 4.127 4.127 4.071 0.056 RESID 125 (M): C 178.615 178.615 178.669 -0.054 RESID 125 (M): CA 59.278 59.278 59.087 0.191 RESID 125 (M): CB 34.085 34.085 32.686 1.399 RESID 125 (M): H 8.104 8.104 7.732 0.372 RESID 126 (K): N 121.762 121.762 118.046 3.716 RESID 126 (K): HA 3.700 3.700 3.959 -0.259 RESID 126 (K): C 177.479 177.479 178.944 -1.465 RESID 126 (K): CA 60.775 60.775 59.567 1.208 RESID 126 (K): CB 32.952 32.952 32.066 0.886 RESID 126 (K): H 8.824 8.824 7.625 1.199 RESID 127 (N): N 117.520 117.520 118.272 -0.752 RESID 127 (N): CA 56.627 56.627 56.298 0.329 RESID 127 (N): CB 38.716 38.716 38.575 0.141 RESID 127 (N): H 8.578 8.578 7.880 0.698 RESID 130 (E): C 179.911 179.911 178.556 1.355 RESID 130 (E): CA 60.226 60.226 58.610 1.616 RESID 131 (Q): N 120.204 120.204 119.221 0.983 RESID 131 (Q): HA 4.075 4.075 4.087 -0.012 RESID 131 (Q): C 178.766 178.766 178.660 0.106 RESID 131 (Q): CA 59.058 59.058 58.938 0.120 RESID 131 (Q): CB 28.111 28.111 28.696 -0.585 RESID 131 (Q): H 7.990 7.990 7.638 0.352 RESID 132 (R): N 118.672 118.672 119.255 -0.583 RESID 132 (R): CA 58.869 58.869 59.205 -0.336 RESID 132 (R): CB 30.943 30.943 30.294 0.649 RESID 132 (R): H 7.697 7.697 7.659 0.038 RESID 134 (A): HA 3.900 3.900 3.911 -0.011 RESID 134 (A): C 178.828 178.828 179.443 -0.615 RESID 134 (A): CA 54.432 54.432 54.708 -0.276 RESID 134 (A): CB 18.043 18.043 18.353 -0.310 RESID 135 (E): N 115.151 115.151 116.967 -1.816 RESID 135 (E): HA 4.027 4.027 4.273 -0.246 RESID 135 (E): C 177.360 177.360 178.490 -1.130 RESID 135 (E): CA 58.338 58.338 58.144 0.194 RESID 135 (E): CB 30.388 30.388 30.274 0.114 RESID 135 (E): H 7.148 7.148 7.787 -0.639 RESID 136 (R): N 116.876 116.876 117.909 -1.033 RESID 136 (R): HA 4.219 4.219 4.381 -0.162 RESID 136 (R): C 175.302 175.302 176.367 -1.065 RESID 136 (R): CA 56.057 56.057 56.358 -0.300 RESID 136 (R): CB 31.929 31.929 31.420 0.509 RESID 136 (R): H 7.712 7.712 7.724 -0.012 RESID 137 (H): N 120.683 120.683 117.201 3.482 RESID 137 (H): HA 3.452 3.452 3.885 -0.433 RESID 137 (H): C 174.329 174.329 174.060 0.269 RESID 137 (H): CA 55.542 55.542 56.918 -1.376 RESID 137 (H): CB 26.790 26.790 27.535 -0.745 RESID 137 (H): H 8.557 8.557 7.632 0.925 RESID 138 (D): N 121.628 121.628 119.751 1.877 RESID 138 (D): HA 4.950 4.950 4.879 0.071 RESID 138 (D): CA 52.035 52.035 53.130 -1.095 RESID 138 (D): CB 43.368 43.368 41.850 1.518 RESID 138 (D): H 7.174 7.174 8.041 -0.867 RESID 139 (P): HA 4.510 4.510 4.273 0.237 RESID 139 (P): C 179.265 179.265 177.990 1.275 RESID 139 (P): CA 64.951 64.951 64.913 0.038 RESID 139 (P): CB 32.417 32.417 32.016 0.402 RESID 140 (Q): N 118.823 118.823 116.452 2.371 RESID 140 (Q): HA 4.088 4.088 4.160 -0.072 RESID 140 (Q): C 179.061 179.061 178.284 0.777 RESID 140 (Q): CA 58.815 58.815 58.943 -0.128 RESID 140 (Q): CB 27.887 27.887 28.391 -0.504 RESID 140 (Q): H 8.669 8.669 8.734 -0.065 RESID 141 (L): N 120.109 120.109 118.188 1.921 RESID 141 (L): HA 4.151 4.151 4.544 -0.393 RESID 141 (L): C 178.743 178.743 178.538 0.205 RESID 141 (L): CA 57.359 57.359 56.771 0.588 RESID 141 (L): CB 42.759 42.759 41.624 1.135 RESID 141 (L): H 7.661 7.661 7.530 0.131 RESID 142 (A): N 120.460 120.460 122.338 -1.878 RESID 142 (A): HA 3.613 3.613 3.789 -0.176 RESID 142 (A): C 180.268 180.268 179.230 1.038 RESID 142 (A): CA 55.433 55.433 54.849 0.584 RESID 142 (A): CB 17.591 17.591 18.231 -0.640 RESID 142 (A): H 7.437 7.437 7.962 -0.525 RESID 143 (R): N 117.259 117.259 118.008 -0.749 RESID 143 (R): CA 59.331 59.331 59.689 -0.358 RESID 143 (R): H 7.534 7.534 7.926 -0.392 RESID 144 (E): C 179.443 179.443 179.078 0.365 RESID 144 (E): CA 59.745 59.745 59.110 0.635 RESID 144 (E): H 7.810 7.810 7.549 0.261 RESID 145 (I): N 121.035 121.035 119.890 1.145 RESID 145 (I): HA 3.410 3.410 3.630 -0.220 RESID 145 (I): C 177.819 177.819 177.945 -0.126 RESID 145 (I): CA 66.770 66.770 65.784 0.986 RESID 145 (I): CB 38.000 38.000 37.991 0.009 RESID 145 (I): H 8.316 8.316 8.257 0.059 RESID 146 (T): N 116.220 116.220 115.893 0.327 RESID 146 (T): HA 3.983 3.983 3.863 0.120 RESID 146 (T): C 176.625 176.625 176.164 0.461 RESID 146 (T): CA 66.794 66.794 67.684 -0.890 RESID 146 (T): CB 68.784 68.784 68.601 0.183 RESID 146 (T): H 7.952 7.952 7.516 0.436 RESID 147 (A): N 123.814 123.814 123.679 0.135 RESID 147 (A): CA 55.152 55.152 54.822 0.330 RESID 147 (A): CB 18.042 18.042 18.316 -0.274 RESID 147 (A): H 7.770 7.770 7.651 0.119 RESID 149 (D): HA 4.467 4.467 4.345 0.122 RESID 149 (D): C 179.324 179.324 178.518 0.806 RESID 149 (D): CA 56.626 56.626 58.355 -1.729 RESID 149 (D): CB 40.891 40.891 40.906 -0.015 RESID 150 (E): N 120.914 120.914 119.367 1.547 RESID 150 (E): HA 4.071 4.071 4.104 -0.033 RESID 150 (E): C 179.556 179.556 178.763 0.793 RESID 150 (E): CA 59.908 59.908 58.740 1.168 RESID 150 (E): CB 29.215 29.215 29.645 -0.430 RESID 150 (E): H 7.982 7.982 7.602 0.380 RESID 151 (R): N 119.607 119.607 119.087 0.520 RESID 151 (R): HA 3.935 3.935 4.128 -0.193 RESID 151 (R): C 179.660 179.660 178.685 0.975 RESID 151 (R): CA 59.742 59.742 58.262 1.480 RESID 151 (R): CB 30.972 30.972 29.937 1.035 RESID 151 (R): H 7.841 7.841 7.482 0.359 RESID 152 (L): N 123.664 123.664 120.419 3.245 RESID 152 (L): HA 3.856 3.856 4.162 -0.306 RESID 152 (L): C 178.669 178.669 178.315 0.354 RESID 152 (L): CA 58.514 58.514 58.375 0.139 RESID 152 (L): CB 42.154 42.154 41.975 0.179 RESID 152 (L): H 8.990 8.990 7.874 1.116 RESID 153 (T): N 118.182 118.182 112.553 5.629 RESID 153 (T): HA 3.820 3.820 4.135 -0.315 RESID 153 (T): C 177.109 177.109 176.757 0.352 RESID 153 (T): CA 67.143 67.143 65.963 1.180 RESID 153 (T): CB 68.466 68.466 68.497 -0.031 RESID 153 (T): H 8.466 8.466 7.550 0.916 RESID 154 (R): N 121.725 121.725 122.449 -0.724 RESID 154 (R): HA 4.039 4.039 4.145 -0.106 RESID 154 (R): C 178.900 178.900 178.787 0.113 RESID 154 (R): CA 59.984 59.984 59.683 0.301 RESID 154 (R): H 7.819 7.819 8.224 -0.405 RESID 155 (C): N 121.649 121.649 117.563 4.086 RESID 155 (C): HA 4.081 4.081 4.145 -0.064 RESID 155 (C): C 176.250 176.250 176.173 0.077 RESID 155 (C): CA 62.185 62.185 63.725 -1.540 RESID 155 (C): CB 26.681 26.681 27.417 -0.736 RESID 155 (C): H 8.348 8.348 8.345 0.003 RESID 156 (R): N 119.140 119.140 119.853 -0.713 RESID 156 (R): HA 3.909 3.909 3.887 0.022 RESID 156 (R): C 179.713 179.713 178.135 1.578 RESID 156 (R): CA 60.642 60.642 59.899 0.743 RESID 156 (R): CB 29.554 29.554 30.053 -0.499 RESID 156 (R): H 8.750 8.750 7.734 1.016 RESID 157 (T): N 118.686 118.686 115.558 3.128 RESID 157 (T): HA 4.212 4.212 4.077 0.135 RESID 157 (T): C 175.633 175.633 176.001 -0.368 RESID 157 (T): CA 66.644 66.644 66.618 0.026 RESID 157 (T): CB 68.616 68.616 68.482 0.134 RESID 157 (T): H 8.262 8.262 7.566 0.696 RESID 158 (A): N 125.837 125.837 124.038 1.799 RESID 158 (A): C 181.302 181.302 179.567 1.735 RESID 158 (A): CA 55.429 55.429 54.817 0.612 RESID 158 (A): CB 16.778 16.778 18.159 -1.381 RESID 158 (A): H 7.578 7.578 7.482 0.096 RESID 159 (I): N 122.301 122.301 119.387 2.914 RESID 159 (I): HA 3.384 3.384 3.694 -0.310 RESID 159 (I): C 176.987 176.987 177.939 -0.952 RESID 159 (I): CA 66.971 66.971 64.688 2.283 RESID 159 (I): H 8.488 8.488 8.001 0.487 RESID 160 (A): N 122.204 122.204 122.657 -0.453 RESID 160 (A): CA 55.284 55.284 54.844 0.440 RESID 160 (A): CB 17.952 17.952 18.604 -0.652 RESID 160 (A): H 7.918 7.918 7.663 0.255 RESID 164 (R): HA 4.101 4.101 4.063 0.038 RESID 164 (R): C 178.642 178.642 178.603 0.039 RESID 164 (R): CA 58.824 58.824 59.332 -0.508 RESID 164 (R): CB 30.200 30.200 30.167 0.033 RESID 164 (R): H 7.960 7.960 7.753 0.207 RESID 165 (A): N 122.080 122.080 121.788 0.292 RESID 165 (A): HA 4.117 4.117 4.186 -0.069 RESID 165 (A): C 180.031 180.031 178.903 1.128 RESID 165 (A): CA 54.751 54.751 54.510 0.241 RESID 165 (A): CB 18.680 18.680 18.390 0.290 RESID 165 (A): H 7.642 7.642 7.493 0.149 RESID 166 (L): N 118.952 118.952 117.741 1.211 RESID 166 (L): CA 57.102 57.102 57.118 -0.016 RESID 166 (L): CB 42.559 42.559 41.602 0.957 RESID 166 (L): H 7.997 7.997 7.576 0.421 RESID 167 (E): HA 4.037 4.037 4.115 -0.078 RESID 167 (E): C 177.524 177.524 178.470 -0.946 RESID 167 (E): CA 58.378 58.378 58.813 -0.435 RESID 167 (E): CB 29.797 29.797 29.479 0.318 RESID 168 (R): N 117.043 117.043 117.269 -0.226 RESID 168 (R): HA 4.228 4.228 4.326 -0.098 RESID 168 (R): C 176.836 176.836 177.897 -1.061 RESID 168 (R): CA 57.002 57.002 57.252 -0.250 RESID 168 (R): CB 30.553 30.553 30.908 -0.355 RESID 168 (R): H 7.561 7.561 7.709 -0.148 RESID 169 (I): N 118.035 118.035 113.248 4.787 RESID 169 (I): HA 4.218 4.218 4.319 -0.101 RESID 169 (I): C 176.330 176.330 177.238 -0.908 RESID 169 (I): CA 61.797 61.797 62.726 -0.929 RESID 169 (I): CB 38.625 38.625 38.262 0.363 RESID 169 (I): H 7.581 7.581 7.320 0.261 RESID 170 (T): N 116.777 116.777 115.172 1.605 RESID 170 (T): HA 4.284 4.284 4.373 -0.089 RESID 170 (T): C 173.561 173.561 174.394 -0.833 RESID 170 (T): CA 62.181 62.181 62.224 -0.043 RESID 170 (T): CB 69.953 69.953 69.088 0.865 RESID 170 (T): H 7.915 7.915 8.011 -0.096 N HA C CA CB H RESID 5 (L): -2.530 ----- ----- 0.766 -1.016 -0.695 RESID 6 (L): ----- ----- -0.707 0.225 0.235 ----- RESID 7 (L): -1.244 -0.135 -0.793 0.520 0.326 -0.171 RESID 8 (Q): -0.563 -0.112 0.318 -0.367 -0.318 -0.879 RESID 9 (S): -2.742 -0.036 -3.015 -1.136 -0.004 0.458 RESID 10 (L): -0.750 ----- -1.318 0.233 -0.358 -0.098 RESID 11 (K): 1.211 -0.184 0.636 1.377 0.226 0.527 RESID 12 (T): -0.299 -0.093 0.694 -0.638 0.313 0.206 RESID 13 (R): 0.633 0.056 0.744 0.237 1.297 0.214 RESID 14 (V): 0.906 -0.253 0.023 0.769 -0.511 1.100 RESID 15 (A): 1.206 0.072 0.553 0.708 -0.426 0.279 RESID 16 (A): -0.360 -0.324 -2.263 0.098 -0.545 -0.163 RESID 17 (L): 0.899 0.083 0.340 -0.027 0.463 0.237 RESID 18 (H): -0.551 -0.061 1.214 0.195 -1.366 0.166 RESID 19 (T): 3.065 -0.041 -0.459 1.631 -0.114 -0.042 RESID 20 (L): 0.846 -0.225 0.600 1.887 0.159 0.135 RESID 21 (I): 2.401 -0.518 0.362 1.960 -1.563 0.972 RESID 22 (G): -2.068 ----- ----- 1.268 ----- -0.517 RESID 23 (P): ----- 0.090 -0.245 0.514 1.087 ----- RESID 24 (L): 0.463 -0.244 0.246 -0.513 1.806 0.158 RESID 25 (A): -0.418 -0.274 -0.067 0.184 0.679 0.334 RESID 26 (S): -1.240 -0.287 -0.272 -0.589 -0.333 -0.127 RESID 27 (Q): 1.267 ----- ----- 2.177 -0.778 0.134 RESID 30 (F): ----- -0.154 0.857 -2.276 1.113 ----- RESID 31 (S): -1.087 ----- ----- 2.376 -2.373 2.246 RESID 32 (P): ----- -0.087 -0.398 0.161 -0.239 ----- RESID 33 (R): -4.110 -0.131 0.833 0.107 0.025 -0.603 RESID 34 (F): 1.765 0.016 -0.049 0.588 0.334 -0.257 RESID 35 (D): 1.500 -0.290 -0.993 -0.247 -1.076 -1.045 RESID 36 (R): 4.711 -0.718 -0.835 -0.257 -0.502 -0.241 RESID 37 (Q): -2.743 -0.020 -0.780 -0.394 -0.801 -0.123 RESID 38 (L): 0.018 -0.424 -1.052 -0.077 0.315 -0.854 RESID 39 (F): -2.662 -0.052 -0.216 -0.195 0.063 0.285 RESID 40 (A): 1.494 -0.381 4.330 1.820 -0.256 2.825 RESID 41 (C): -1.768 -0.595 -0.554 0.668 -1.465 0.950 RESID 42 (R): -2.019 -0.006 0.895 -0.416 -0.463 -0.239 RESID 43 (G): -0.652 ----- 0.424 0.578 ----- -0.315 RESID 44 (A): -2.684 -0.109 0.791 0.322 0.767 0.091 RESID 45 (R): -6.781 0.191 2.681 -1.907 -1.084 -0.196 RESID 46 (L): 0.124 -0.248 1.014 2.053 -0.739 0.511 RESID 47 (G): -3.561 ----- 0.249 -0.273 ----- 0.610 RESID 48 (D): 0.279 -0.224 0.157 0.584 -0.615 -0.056 RESID 49 (Y): 0.476 -0.436 -0.326 -0.355 -1.121 -0.078 RESID 50 (L): 0.496 -0.170 -1.491 0.993 0.333 -0.424 RESID 51 (T): 1.086 -0.160 -0.529 0.540 -0.146 0.120 RESID 52 (E): 1.266 -0.043 0.415 1.599 -0.786 -0.355 RESID 53 (A): 0.242 0.149 -0.063 0.288 -1.142 0.323 RESID 54 (E): -2.342 -0.217 1.265 0.772 -0.802 0.325 RESID 55 (E): 3.558 -0.262 0.112 0.788 -0.369 0.749 RESID 56 (S): 2.667 -0.483 0.580 0.431 0.549 1.333 RESID 57 (L): 0.530 -0.168 -0.473 1.252 -0.583 0.453 RESID 58 (T): 6.695 0.146 1.076 0.962 -0.535 0.295 RESID 59 (H): 1.020 ----- ----- -1.085 -0.048 0.566 RESID 61 (E): ----- -0.185 0.111 1.519 -0.036 ----- RESID 62 (A): -1.313 0.255 -0.190 0.575 -0.484 0.316 RESID 63 (A): 0.127 -0.198 0.484 1.246 -0.349 0.395 RESID 64 (V): 1.127 -0.091 2.414 0.037 0.377 1.097 RESID 65 (N): 3.300 0.202 -0.738 -0.341 -0.112 0.282 RESID 66 (Q): -0.914 -0.006 -0.426 -1.355 -0.084 0.520 RESID 67 (G): 1.279 ----- 0.823 1.640 ----- -0.030 RESID 68 (D): -3.180 -0.023 -0.423 -1.808 -1.313 -0.160 RESID 69 (A): -1.838 -0.213 1.680 0.818 0.062 -0.552 RESID 70 (T): 0.999 -0.103 -0.063 -0.147 -0.141 -0.168 RESID 71 (R): 2.364 -0.365 -0.584 -0.234 0.582 -0.412 RESID 72 (V): -1.914 -0.462 -0.593 1.041 0.306 0.601 RESID 73 (A): -3.895 -0.054 1.023 0.043 -0.434 -0.221 RESID 74 (W): -1.884 -0.081 1.859 1.294 0.090 -0.324 RESID 75 (L): -0.969 0.294 0.740 0.869 1.840 1.276 RESID 76 (A): 0.007 -0.064 0.201 0.627 0.170 0.893 RESID 77 (E): 0.643 -0.081 -0.040 0.241 -0.225 -0.494 RESID 78 (R): 0.920 -0.193 -0.237 -0.564 -0.459 0.230 RESID 79 (L): -0.137 0.211 -0.127 -0.156 -0.524 0.400 RESID 80 (A): -0.532 -0.186 0.385 1.084 -0.309 0.395 RESID 81 (A): -1.240 -0.243 1.200 0.668 -0.361 -0.075 RESID 82 (Q): 2.687 -0.456 0.281 1.175 -0.691 0.519 RESID 83 (I): -2.397 -0.063 -0.140 0.104 0.500 1.171 RESID 84 (E): -0.273 -0.059 -0.174 0.234 0.129 0.171 RESID 85 (A): -1.488 -0.057 1.514 0.523 0.049 0.407 RESID 86 (L): 0.168 -0.145 -1.028 0.442 0.843 0.228 RESID 87 (Q): 1.660 -0.336 0.128 0.845 -0.289 1.052 RESID 88 (R): -1.047 -0.089 0.683 0.540 -0.158 0.222 RESID 89 (E): 0.352 -0.030 0.334 -0.610 -0.185 0.027 RESID 90 (A): -0.412 -0.207 -1.074 -0.008 -0.151 0.548 RESID 91 (A): -0.189 -0.116 0.487 -0.075 -0.250 0.140 RESID 92 (T): 0.843 -0.121 -0.460 0.021 0.850 0.072 RESID 93 (A): 1.158 -0.271 0.183 -0.052 0.958 0.485 RESID 94 (T): 1.790 -0.081 -0.067 0.075 0.449 0.084 RESID 95 (L): 2.510 -0.235 -0.326 -0.037 -0.225 0.392 RESID 96 (R): 1.419 ----- ----- -1.420 0.483 0.278 RESID 97 (R): ----- -0.053 -0.559 0.465 1.183 ----- RESID 98 (H): 2.508 0.243 0.141 -2.216 0.060 0.175 RESID 99 (E): 5.121 -0.266 -1.437 0.618 -0.681 0.589 RESID 100 (N): -0.296 0.203 -1.830 -2.657 0.471 -0.333 RESID 101 (A): 3.505 -0.194 -1.820 -0.670 -0.026 0.171 RESID 102 (H): -1.481 0.060 1.144 0.723 0.319 0.143 RESID 103 (L): 3.288 -0.058 ----- 0.148 1.098 0.139 RESID 104 (P): ----- -0.114 1.128 1.103 -0.272 ----- RESID 105 (G): 3.040 ----- 1.128 1.694 ----- 1.072 RESID 106 (G): 0.689 ----- ----- 1.286 ----- -0.325 RESID 108 (L): ----- -0.021 -0.259 0.721 0.552 ----- RESID 109 (H): 0.248 -0.212 1.065 0.068 0.969 -0.209 RESID 110 (A): 0.781 -0.217 0.725 0.398 -0.759 0.073 RESID 111 (R): 0.734 -0.062 -1.468 -0.340 0.201 0.440 RESID 112 (L): -0.697 0.013 -0.827 0.191 -0.400 -0.218 RESID 113 (A): 0.272 ----- ----- -0.014 -0.579 -0.303 RESID 121 (R): ----- -0.035 0.742 0.723 0.110 ----- RESID 122 (L): 0.772 -0.113 0.520 0.238 1.079 1.030 RESID 123 (L): 0.809 -0.193 0.631 1.359 1.236 0.862 RESID 124 (A): -0.649 0.197 1.447 0.348 -0.282 0.366 RESID 125 (M): 1.522 0.056 -0.054 0.191 1.399 0.372 RESID 126 (K): 3.716 -0.259 -1.465 1.208 0.886 1.199 RESID 127 (N): -0.752 ----- ----- 0.329 0.141 0.698 RESID 130 (E): ----- ----- 1.355 1.616 ----- ----- RESID 131 (Q): 0.983 -0.012 0.106 0.120 -0.585 0.352 RESID 132 (R): -0.583 ----- ----- -0.336 0.649 0.038 RESID 134 (A): ----- -0.011 -0.615 -0.276 -0.310 ----- RESID 135 (E): -1.816 -0.246 -1.130 0.194 0.114 -0.639 RESID 136 (R): -1.033 -0.162 -1.065 -0.300 0.509 -0.012 RESID 137 (H): 3.482 -0.433 0.269 -1.376 -0.745 0.925 RESID 138 (D): 1.877 0.071 ----- -1.095 1.518 -0.867 RESID 139 (P): ----- 0.237 1.275 0.038 0.402 ----- RESID 140 (Q): 2.371 -0.072 0.777 -0.128 -0.504 -0.065 RESID 141 (L): 1.921 -0.393 0.205 0.588 1.135 0.131 RESID 142 (A): -1.878 -0.176 1.038 0.584 -0.640 -0.525 RESID 143 (R): -0.749 ----- ----- -0.358 ----- -0.392 RESID 144 (E): ----- ----- 0.365 0.635 ----- 0.261 RESID 145 (I): 1.145 -0.220 -0.126 0.986 0.009 0.059 RESID 146 (T): 0.327 0.120 0.461 -0.890 0.183 0.436 RESID 147 (A): 0.135 ----- ----- 0.330 -0.274 0.119 RESID 149 (D): ----- 0.122 0.806 -1.729 -0.015 ----- RESID 150 (E): 1.547 -0.033 0.793 1.168 -0.430 0.380 RESID 151 (R): 0.520 -0.193 0.975 1.480 1.035 0.359 RESID 152 (L): 3.245 -0.306 0.354 0.139 0.179 1.116 RESID 153 (T): 5.629 -0.315 0.352 1.180 -0.031 0.916 RESID 154 (R): -0.724 -0.106 0.113 0.301 ----- -0.405 RESID 155 (C): 4.086 -0.064 0.077 -1.540 -0.736 0.003 RESID 156 (R): -0.713 0.022 1.578 0.743 -0.499 1.016 RESID 157 (T): 3.128 0.135 -0.368 0.026 0.134 0.696 RESID 158 (A): 1.799 ----- 1.735 0.612 -1.381 0.096 RESID 159 (I): 2.914 -0.310 -0.952 2.283 ----- 0.487 RESID 160 (A): -0.453 ----- ----- 0.440 -0.652 0.255 RESID 164 (R): ----- 0.038 0.039 -0.508 0.033 0.207 RESID 165 (A): 0.292 -0.069 1.128 0.241 0.290 0.149 RESID 166 (L): 1.211 ----- ----- -0.016 0.957 0.421 RESID 167 (E): ----- -0.078 -0.946 -0.435 0.318 ----- RESID 168 (R): -0.226 -0.098 -1.061 -0.250 -0.355 -0.148 RESID 169 (I): 4.787 -0.101 -0.908 -0.929 0.363 0.261 RESID 170 (T): 1.605 -0.089 -0.833 -0.043 0.865 -0.096 DATA CS_STAT_INFO N RMS: 2.110 ppm Count: 132 Average Difference: -0.419 +/- 2.075 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 136 Average Difference: 0.101 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 133 Average Difference: -0.140 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 149 Average Difference: -0.274 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 0.706 ppm Count: 138 Average Difference: 0.028 +/- 0.708 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 134 Average Difference: -0.227 +/- 0.562 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.411 -0.059 RESID 4 (P): C 177.939 177.939 176.136 1.803 RESID 4 (P): CA 64.407 64.407 63.209 1.198 RESID 4 (P): CB 31.729 31.729 32.020 -0.291 RESID 5 (L): N 121.414 121.414 126.081 -4.667 RESID 5 (L): CA 56.929 56.929 56.779 0.150 RESID 5 (L): CB 41.653 41.653 42.584 -0.931 RESID 5 (L): H 7.873 7.873 8.537 -0.664 RESID 6 (L): C 178.392 178.392 178.820 -0.428 RESID 6 (L): CA 57.486 57.486 57.633 -0.147 RESID 6 (L): CB 42.246 42.246 41.895 0.351 RESID 7 (L): N 118.853 118.853 120.627 -1.774 RESID 7 (L): HA 3.943 3.943 4.213 -0.270 RESID 7 (L): C 178.010 178.010 179.332 -1.322 RESID 7 (L): CA 58.239 58.239 57.690 0.549 RESID 7 (L): CB 41.849 41.849 40.577 1.272 RESID 7 (L): H 7.899 7.899 8.167 -0.268 RESID 8 (Q): N 117.538 117.538 118.313 -0.775 RESID 8 (Q): HA 3.942 3.942 4.068 -0.126 RESID 8 (Q): C 178.603 178.603 178.449 0.154 RESID 8 (Q): CA 59.298 59.298 59.902 -0.604 RESID 8 (Q): CB 28.369 28.369 28.728 -0.359 RESID 8 (Q): H 8.011 8.011 8.893 -0.882 RESID 9 (S): N 114.297 114.297 117.344 -3.047 RESID 9 (S): HA 4.232 4.232 4.253 -0.021 RESID 9 (S): C 173.615 173.615 176.684 -3.069 RESID 9 (S): CA 61.259 61.259 62.417 -1.158 RESID 9 (S): CB 62.889 62.889 62.926 -0.037 RESID 9 (S): H 8.100 8.100 7.648 0.452 RESID 10 (L): N 121.752 121.752 122.385 -0.633 RESID 10 (L): C 177.475 177.475 178.810 -1.335 RESID 10 (L): CA 58.483 58.483 58.269 0.214 RESID 10 (L): CB 41.438 41.438 41.804 -0.366 RESID 10 (L): H 7.996 7.996 8.218 -0.222 RESID 11 (K): N 119.475 119.475 118.248 1.227 RESID 11 (K): HA 3.913 3.913 4.118 -0.205 RESID 11 (K): C 179.915 179.915 179.286 0.629 RESID 11 (K): CA 60.776 60.776 59.288 1.488 RESID 11 (K): CB 32.481 32.481 32.140 0.341 RESID 11 (K): H 8.621 8.621 7.989 0.632 RESID 12 (T): N 115.770 115.770 115.763 0.007 RESID 12 (T): HA 3.981 3.981 4.175 -0.194 RESID 12 (T): C 177.131 177.131 176.708 0.423 RESID 12 (T): CA 66.418 66.418 65.988 0.430 RESID 12 (T): CB 68.863 68.863 68.235 0.628 RESID 12 (T): H 8.068 8.068 7.905 0.163 RESID 13 (R): N 122.076 122.076 121.177 0.899 RESID 13 (R): HA 4.128 4.128 4.095 0.033 RESID 13 (R): C 179.627 179.627 178.868 0.759 RESID 13 (R): CA 59.681 59.681 59.385 0.296 RESID 13 (R): CB 31.366 31.366 29.989 1.377 RESID 13 (R): H 7.998 7.998 7.795 0.203 RESID 14 (V): N 120.800 120.800 119.753 1.047 RESID 14 (V): HA 3.579 3.579 3.779 -0.200 RESID 14 (V): C 177.399 177.399 177.719 -0.320 RESID 14 (V): CA 67.328 67.328 65.299 2.029 RESID 14 (V): CB 31.290 31.290 31.170 0.120 RESID 14 (V): H 8.534 8.534 7.468 1.066 RESID 15 (A): N 122.924 122.924 122.165 0.759 RESID 15 (A): HA 4.191 4.191 4.039 0.152 RESID 15 (A): C 179.766 179.766 179.163 0.603 RESID 15 (A): CA 55.406 55.406 54.843 0.563 RESID 15 (A): CB 17.798 17.798 18.188 -0.390 RESID 15 (A): H 7.970 7.970 7.821 0.149 RESID 16 (A): N 121.404 121.404 121.409 -0.005 RESID 16 (A): HA 3.910 3.910 4.520 -0.610 RESID 16 (A): C 177.533 177.533 178.906 -1.373 RESID 16 (A): CA 54.718 54.718 54.375 0.343 RESID 16 (A): CB 18.066 18.066 18.499 -0.433 RESID 16 (A): H 8.038 8.038 7.877 0.161 RESID 17 (L): N 120.033 120.033 117.776 2.257 RESID 17 (L): HA 4.064 4.064 3.884 0.180 RESID 17 (L): C 178.705 178.705 178.668 0.037 RESID 17 (L): CA 57.493 57.493 57.283 0.209 RESID 17 (L): CB 42.607 42.607 42.024 0.583 RESID 17 (L): H 7.951 7.951 7.537 0.414 RESID 18 (H): N 118.009 118.009 118.436 -0.427 RESID 18 (H): HA 4.014 4.014 3.998 0.016 RESID 18 (H): C 177.934 177.934 176.670 1.264 RESID 18 (H): CA 60.325 60.325 60.082 0.243 RESID 18 (H): CB 28.703 28.703 30.039 -1.336 RESID 18 (H): H 8.339 8.339 8.108 0.231 RESID 19 (T): N 114.200 114.200 111.431 2.769 RESID 19 (T): HA 4.032 4.032 4.063 -0.031 RESID 19 (T): C 175.507 175.507 176.094 -0.587 RESID 19 (T): CA 65.558 65.558 64.015 1.543 RESID 19 (T): CB 68.853 68.853 68.892 -0.039 RESID 19 (T): H 7.667 7.667 7.626 0.041 RESID 20 (L): N 121.500 121.500 120.612 0.888 RESID 20 (L): HA 4.135 4.135 4.366 -0.231 RESID 20 (L): C 177.597 177.597 176.781 0.816 RESID 20 (L): CA 57.326 57.326 56.107 1.219 RESID 20 (L): CB 43.485 43.485 43.355 0.130 RESID 20 (L): H 7.550 7.550 7.420 0.130 RESID 21 (I): N 114.410 114.410 111.267 3.143 RESID 21 (I): HA 3.837 3.837 4.388 -0.551 RESID 21 (I): C 176.555 176.555 176.339 0.216 RESID 21 (I): CA 61.401 61.401 59.395 2.006 RESID 21 (I): CB 36.924 36.924 38.178 -1.254 RESID 21 (I): H 8.381 8.381 7.336 1.045 RESID 22 (G): N 108.631 108.631 110.589 -1.958 RESID 22 (G): CA 48.174 48.174 47.102 1.072 RESID 22 (G): H 7.671 7.671 8.218 -0.547 RESID 23 (P): HA 4.427 4.427 4.266 0.161 RESID 23 (P): C 177.167 177.167 176.503 0.664 RESID 23 (P): CA 64.692 64.692 63.730 0.962 RESID 23 (P): CB 32.179 32.179 31.422 0.756 RESID 24 (L): N 117.331 117.331 117.554 -0.223 RESID 24 (L): HA 4.428 4.428 4.197 0.231 RESID 24 (L): C 178.065 178.065 178.535 -0.470 RESID 24 (L): CA 54.289 54.289 57.446 -3.157 RESID 24 (L): CB 42.787 42.787 42.165 0.622 RESID 24 (L): H 7.894 7.894 7.279 0.615 RESID 25 (A): N 121.648 121.648 119.059 2.589 RESID 25 (A): HA 3.642 3.642 3.878 -0.236 RESID 25 (A): C 178.615 178.615 178.091 0.524 RESID 25 (A): CA 55.294 55.294 53.491 1.803 RESID 25 (A): CB 19.113 19.113 18.041 1.073 RESID 25 (A): H 7.586 7.586 7.500 0.086 RESID 26 (S): N 109.404 109.404 111.806 -2.402 RESID 26 (S): HA 4.204 4.204 4.328 -0.124 RESID 26 (S): C 174.433 174.433 175.123 -0.690 RESID 26 (S): CA 58.969 58.969 59.792 -0.823 RESID 26 (S): CB 63.568 63.568 63.164 0.404 RESID 26 (S): H 8.090 8.090 8.333 -0.243 RESID 27 (Q): N 122.159 122.159 120.268 1.891 RESID 27 (Q): CA 57.101 57.101 57.475 -0.374 RESID 27 (Q): CB 29.625 29.625 29.760 -0.135 RESID 27 (Q): H 7.889 7.889 7.407 0.482 RESID 30 (F): HA 4.581 4.581 4.638 -0.057 RESID 30 (F): C 175.397 175.397 175.526 -0.129 RESID 30 (F): CA 55.975 55.975 58.136 -2.161 RESID 30 (F): CB 41.477 41.477 40.309 1.168 RESID 31 (S): N 122.483 122.483 117.965 4.518 RESID 31 (S): CA 58.044 58.044 54.994 3.050 RESID 31 (S): CB 62.334 62.334 64.413 -2.079 RESID 31 (S): H 10.332 10.332 8.477 1.855 RESID 32 (P): HA 4.427 4.427 4.495 -0.068 RESID 32 (P): C 177.165 177.165 176.673 0.492 RESID 32 (P): CA 64.391 64.391 63.947 0.444 RESID 32 (P): CB 32.073 32.073 32.067 0.006 RESID 33 (R): N 114.830 114.830 117.491 -2.661 RESID 33 (R): HA 4.298 4.298 4.400 -0.102 RESID 33 (R): C 175.978 175.978 175.913 0.065 RESID 33 (R): CA 55.219 55.219 55.180 0.039 RESID 33 (R): CB 30.192 30.192 29.869 0.323 RESID 33 (R): H 7.627 7.627 7.949 -0.322 RESID 34 (F): N 121.713 121.713 121.098 0.615 RESID 34 (F): HA 4.373 4.373 4.332 0.041 RESID 34 (F): C 175.522 175.522 175.477 0.045 RESID 34 (F): CA 58.188 58.188 58.980 -0.792 RESID 34 (F): CB 39.252 39.252 39.449 -0.197 RESID 34 (F): H 7.435 7.435 7.683 -0.248 RESID 35 (D): N 128.517 128.517 127.806 0.711 RESID 35 (D): HA 4.542 4.542 4.849 -0.307 RESID 35 (D): C 175.542 175.542 176.654 -1.112 RESID 35 (D): CA 53.301 53.301 54.283 -0.982 RESID 35 (D): CB 39.897 39.897 41.088 -1.191 RESID 35 (D): H 7.716 7.716 8.940 -1.224 RESID 36 (R): N 123.319 123.319 123.143 0.176 RESID 36 (R): HA 3.591 3.591 4.547 -0.956 RESID 36 (R): C 177.713 177.713 176.954 0.759 RESID 36 (R): CA 58.393 58.393 57.233 1.160 RESID 36 (R): CB 30.127 30.127 30.441 -0.314 RESID 36 (R): H 7.986 7.986 8.157 -0.171 RESID 37 (Q): N 115.995 115.995 117.614 -1.619 RESID 37 (Q): HA 4.216 4.216 4.247 -0.031 RESID 37 (Q): C 176.758 176.758 177.326 -0.568 RESID 37 (Q): CA 57.449 57.449 57.701 -0.252 RESID 37 (Q): CB 27.855 27.855 28.815 -0.960 RESID 37 (Q): H 8.404 8.404 8.317 0.087 RESID 38 (L): N 118.578 118.578 118.926 -0.348 RESID 38 (L): HA 3.877 3.877 4.341 -0.464 RESID 38 (L): C 174.588 174.588 176.550 -1.962 RESID 38 (L): CA 55.229 55.229 55.035 0.194 RESID 38 (L): CB 42.962 42.962 43.133 -0.171 RESID 38 (L): H 7.200 7.200 7.901 -0.701 RESID 39 (F): N 116.297 116.297 118.518 -2.221 RESID 39 (F): HA 4.654 4.654 4.694 -0.040 RESID 39 (F): C 174.819 174.819 174.838 -0.019 RESID 39 (F): CA 56.468 56.468 57.237 -0.770 RESID 39 (F): CB 42.167 42.167 42.317 -0.150 RESID 39 (F): H 7.643 7.643 7.428 0.215 RESID 40 (A): N 129.265 129.265 126.945 2.320 RESID 40 (A): HA 4.362 4.362 4.750 -0.388 RESID 40 (A): C 179.902 179.902 175.820 4.082 RESID 40 (A): CA 53.050 53.050 51.451 1.599 RESID 40 (A): CB 19.621 19.621 19.148 0.472 RESID 40 (A): H 11.522 11.522 8.698 2.824 RESID 41 (C): N 119.133 119.133 121.110 -1.977 RESID 41 (C): HA 4.157 4.157 4.658 -0.501 RESID 41 (C): C 174.235 174.235 174.332 -0.097 RESID 41 (C): CA 58.841 58.841 59.263 -0.422 RESID 41 (C): CB 28.192 28.192 30.513 -2.321 RESID 41 (C): H 9.485 9.485 8.715 0.770 RESID 42 (R): N 122.708 122.708 123.039 -0.331 RESID 42 (R): HA 4.452 4.452 4.569 -0.117 RESID 42 (R): C 177.110 177.110 175.856 1.254 RESID 42 (R): CA 55.230 55.230 56.142 -0.912 RESID 42 (R): CB 29.559 29.559 31.003 -1.444 RESID 42 (R): H 8.436 8.436 8.883 -0.447 RESID 43 (G): N 108.436 108.436 108.082 0.354 RESID 43 (G): C 173.531 173.531 173.695 -0.164 RESID 43 (G): CA 45.512 45.512 44.948 0.564 RESID 43 (G): H 7.740 7.740 8.063 -0.323 RESID 44 (A): N 122.462 122.462 126.149 -3.687 RESID 44 (A): HA 4.518 4.518 4.655 -0.137 RESID 44 (A): C 176.735 176.735 176.743 -0.008 RESID 44 (A): CA 52.442 52.442 52.092 0.350 RESID 44 (A): CB 20.752 20.752 20.785 -0.033 RESID 44 (A): H 8.401 8.401 8.670 -0.269 RESID 45 (R): N 114.663 114.663 116.644 -1.981 RESID 45 (R): HA 4.981 4.981 4.766 0.215 RESID 45 (R): C 177.959 177.959 176.561 1.398 RESID 45 (R): CA 53.884 53.884 55.532 -1.648 RESID 45 (R): CB 32.076 32.076 31.665 0.411 RESID 45 (R): H 8.016 8.016 8.043 -0.027 RESID 46 (L): N 124.360 124.360 122.026 2.334 RESID 46 (L): HA 4.051 4.051 4.288 -0.237 RESID 46 (L): C 179.163 179.163 177.412 1.751 RESID 46 (L): CA 58.823 58.823 56.076 2.747 RESID 46 (L): CB 41.630 41.630 42.505 -0.875 RESID 46 (L): H 8.934 8.934 8.755 0.179 RESID 47 (G): N 103.202 103.202 106.068 -2.866 RESID 47 (G): C 175.652 175.652 175.852 -0.200 RESID 47 (G): CA 46.941 46.941 47.319 -0.378 RESID 47 (G): H 9.370 9.370 8.727 0.643 RESID 48 (D): N 121.215 121.215 120.708 0.507 RESID 48 (D): HA 4.353 4.353 4.553 -0.200 RESID 48 (D): C 178.160 178.160 177.576 0.584 RESID 48 (D): CA 57.534 57.534 57.281 0.253 RESID 48 (D): CB 40.579 40.579 41.182 -0.603 RESID 48 (D): H 7.664 7.664 7.880 -0.216 RESID 49 (Y): N 120.041 120.041 119.375 0.666 RESID 49 (Y): HA 3.953 3.953 4.382 -0.429 RESID 49 (Y): C 177.558 177.558 177.901 -0.343 RESID 49 (Y): CA 60.713 60.713 60.862 -0.149 RESID 49 (Y): CB 37.613 37.613 38.807 -1.194 RESID 49 (Y): H 7.226 7.226 7.565 -0.339 RESID 50 (L): N 120.180 120.180 120.052 0.128 RESID 50 (L): HA 4.077 4.077 4.084 -0.007 RESID 50 (L): C 177.830 177.830 178.794 -0.964 RESID 50 (L): CA 58.139 58.139 57.930 0.209 RESID 50 (L): CB 41.229 41.229 42.054 -0.825 RESID 50 (L): H 7.456 7.456 8.030 -0.574 RESID 51 (T): N 115.985 115.985 114.723 1.262 RESID 51 (T): HA 3.961 3.961 4.023 -0.062 RESID 51 (T): C 176.085 176.085 176.799 -0.714 RESID 51 (T): CA 66.997 66.997 67.035 -0.038 RESID 51 (T): CB 68.571 68.571 68.592 -0.021 RESID 51 (T): H 8.048 8.048 7.886 0.162 RESID 52 (E): N 121.979 121.979 120.617 1.362 RESID 52 (E): HA 4.183 4.183 4.196 -0.013 RESID 52 (E): C 178.558 178.558 178.029 0.529 RESID 52 (E): CA 60.443 60.443 58.937 1.506 RESID 52 (E): CB 28.770 28.770 29.660 -0.890 RESID 52 (E): H 7.467 7.467 7.800 -0.333 RESID 53 (A): N 123.055 123.055 122.757 0.298 RESID 53 (A): HA 4.332 4.332 4.186 0.146 RESID 53 (A): C 179.511 179.511 179.845 -0.334 RESID 53 (A): CA 55.429 55.429 55.172 0.257 RESID 53 (A): CB 17.029 17.029 18.173 -1.144 RESID 53 (A): H 8.063 8.063 7.608 0.455 RESID 54 (E): N 116.721 116.721 118.697 -1.976 RESID 54 (E): HA 3.898 3.898 4.137 -0.239 RESID 54 (E): C 180.024 180.024 178.860 1.164 RESID 54 (E): CA 60.324 60.324 59.466 0.858 RESID 54 (E): CB 28.967 28.967 29.795 -0.828 RESID 54 (E): H 8.396 8.396 8.173 0.223 RESID 55 (E): N 122.383 122.383 119.142 3.241 RESID 55 (E): HA 4.024 4.024 4.289 -0.265 RESID 55 (E): C 179.390 179.390 179.368 0.022 RESID 55 (E): CA 59.609 59.609 58.804 0.805 RESID 55 (E): CB 29.203 29.203 29.569 -0.366 RESID 55 (E): H 8.509 8.509 7.794 0.715 RESID 56 (S): N 118.392 118.392 115.688 2.704 RESID 56 (S): HA 3.806 3.806 4.283 -0.477 RESID 56 (S): C 176.327 176.327 175.793 0.534 RESID 56 (S): CA 62.239 62.239 61.710 0.529 RESID 56 (S): CB 63.549 63.549 63.129 0.420 RESID 56 (S): H 8.920 8.920 7.660 1.260 RESID 57 (L): N 122.726 122.726 122.641 0.085 RESID 57 (L): HA 4.069 4.069 4.150 -0.081 RESID 57 (L): C 178.015 178.015 177.992 0.023 RESID 57 (L): CA 58.403 58.403 57.640 0.763 RESID 57 (L): CB 40.841 40.841 42.088 -1.247 RESID 57 (L): H 7.990 7.990 7.467 0.523 RESID 58 (T): N 117.384 117.384 111.520 5.864 RESID 58 (T): HA 4.237 4.237 4.071 0.166 RESID 58 (T): C 177.853 177.853 176.628 1.225 RESID 58 (T): CA 66.700 66.700 65.994 0.706 RESID 58 (T): CB 68.472 68.472 68.809 -0.338 RESID 58 (T): H 8.036 8.036 7.831 0.205 RESID 59 (H): N 121.598 121.598 121.456 0.142 RESID 59 (H): CA 58.257 58.257 59.083 -0.826 RESID 59 (H): CB 30.241 30.241 30.234 0.007 RESID 59 (H): H 8.306 8.306 7.747 0.559 RESID 61 (E): HA 3.731 3.731 3.942 -0.211 RESID 61 (E): C 178.397 178.397 178.447 -0.050 RESID 61 (E): CA 60.559 60.559 59.417 1.142 RESID 61 (E): CB 29.474 29.474 29.387 0.087 RESID 62 (A): N 120.523 120.523 121.459 -0.936 RESID 62 (A): HA 4.206 4.206 4.016 0.190 RESID 62 (A): C 178.841 178.841 178.765 0.076 RESID 62 (A): CA 55.461 55.461 54.703 0.758 RESID 62 (A): CB 17.776 17.776 18.476 -0.700 RESID 62 (A): H 7.727 7.727 7.406 0.321 RESID 63 (A): N 120.024 120.024 119.490 0.534 RESID 63 (A): HA 4.182 4.182 4.041 0.141 RESID 63 (A): C 179.925 179.925 179.375 0.550 RESID 63 (A): CA 55.331 55.331 54.477 0.854 RESID 63 (A): CB 18.250 18.250 18.692 -0.442 RESID 63 (A): H 7.834 7.834 7.425 0.409 RESID 64 (V): N 119.517 119.517 118.508 1.009 RESID 64 (V): HA 3.517 3.517 3.654 -0.137 RESID 64 (V): C 179.711 179.711 177.388 2.323 RESID 64 (V): CA 66.214 66.214 66.331 -0.117 RESID 64 (V): CB 31.623 31.623 31.458 0.165 RESID 64 (V): H 8.505 8.505 7.490 1.015 RESID 65 (N): N 119.510 119.510 116.479 3.031 RESID 65 (N): HA 4.443 4.443 4.451 -0.008 RESID 65 (N): C 177.042 177.042 178.022 -0.980 RESID 65 (N): CA 55.956 55.956 55.686 0.270 RESID 65 (N): CB 38.308 38.308 38.263 0.045 RESID 65 (N): H 8.104 8.104 7.779 0.325 RESID 66 (Q): N 116.880 116.880 118.935 -2.055 RESID 66 (Q): HA 4.247 4.247 4.369 -0.122 RESID 66 (Q): C 176.836 176.836 177.024 -0.188 RESID 66 (Q): CA 56.373 56.373 57.538 -1.165 RESID 66 (Q): CB 29.380 29.380 30.029 -0.649 RESID 66 (Q): H 7.936 7.936 7.360 0.576 RESID 67 (G): N 108.555 108.555 108.160 0.395 RESID 67 (G): C 174.530 174.530 173.681 0.849 RESID 67 (G): CA 46.264 46.264 44.614 1.650 RESID 67 (G): H 7.878 7.878 7.882 -0.004 RESID 68 (D): N 119.205 119.205 121.727 -2.522 RESID 68 (D): HA 4.768 4.768 4.932 -0.164 RESID 68 (D): C 175.429 175.429 175.315 0.114 RESID 68 (D): CA 52.329 52.329 54.032 -1.704 RESID 68 (D): CB 40.169 40.169 41.740 -1.571 RESID 68 (D): H 7.719 7.719 7.819 -0.100 RESID 69 (A): N 127.348 127.348 128.243 -0.895 RESID 69 (A): HA 3.926 3.926 4.183 -0.257 RESID 69 (A): C 180.433 180.433 178.689 1.744 RESID 69 (A): CA 55.674 55.674 54.278 1.397 RESID 69 (A): CB 19.046 19.046 19.058 -0.013 RESID 69 (A): H 8.192 8.192 8.778 -0.586 RESID 70 (T): N 114.481 114.481 114.356 0.125 RESID 70 (T): HA 4.002 4.002 4.122 -0.120 RESID 70 (T): C 176.469 176.469 176.746 -0.277 RESID 70 (T): CA 66.005 66.005 66.275 -0.270 RESID 70 (T): CB 68.600 68.600 68.699 -0.099 RESID 70 (T): H 8.411 8.411 8.459 -0.048 RESID 71 (R): N 123.465 123.465 121.052 2.413 RESID 71 (R): HA 4.146 4.146 4.505 -0.359 RESID 71 (R): C 178.134 178.134 178.706 -0.572 RESID 71 (R): CA 58.685 58.685 59.060 -0.376 RESID 71 (R): CB 30.608 30.608 30.047 0.562 RESID 71 (R): H 7.479 7.479 7.672 -0.193 RESID 72 (V): N 118.464 118.464 120.564 -2.100 RESID 72 (V): HA 3.317 3.317 3.857 -0.540 RESID 72 (V): C 176.705 176.705 177.901 -1.196 RESID 72 (V): CA 67.074 67.074 65.274 1.800 RESID 72 (V): CB 31.990 31.990 31.284 0.706 RESID 72 (V): H 8.226 8.226 7.515 0.711 RESID 73 (A): N 118.705 118.705 122.717 -4.012 RESID 73 (A): HA 4.004 4.004 4.175 -0.171 RESID 73 (A): C 180.225 180.225 179.693 0.532 RESID 73 (A): CA 55.396 55.396 55.001 0.395 RESID 73 (A): CB 18.051 18.051 18.368 -0.317 RESID 73 (A): H 7.569 7.569 7.846 -0.277 RESID 74 (W): N 117.992 117.992 120.439 -2.447 RESID 74 (W): HA 4.290 4.290 4.347 -0.057 RESID 74 (W): C 179.152 179.152 177.488 1.664 RESID 74 (W): CA 61.147 61.147 59.556 1.591 RESID 74 (W): CB 29.408 29.408 29.330 0.078 RESID 74 (W): H 7.698 7.698 8.016 -0.318 RESID 75 (L): N 120.018 120.018 120.655 -0.637 RESID 75 (L): HA 3.802 3.802 3.410 0.392 RESID 75 (L): C 179.167 179.167 178.592 0.575 RESID 75 (L): CA 57.770 57.770 57.440 0.330 RESID 75 (L): CB 43.478 43.478 41.702 1.776 RESID 75 (L): H 8.701 8.701 7.517 1.184 RESID 76 (A): N 121.674 121.674 121.124 0.550 RESID 76 (A): HA 3.849 3.849 3.920 -0.071 RESID 76 (A): C 179.966 179.966 179.806 0.160 RESID 76 (A): CA 55.837 55.837 55.042 0.795 RESID 76 (A): CB 18.139 18.139 18.002 0.137 RESID 76 (A): H 8.918 8.918 7.942 0.976 RESID 77 (E): N 118.509 118.509 118.102 0.407 RESID 77 (E): HA 3.909 3.909 4.025 -0.116 RESID 77 (E): C 178.967 178.967 179.157 -0.190 RESID 77 (E): CA 59.363 59.363 59.198 0.165 RESID 77 (E): CB 29.436 29.436 29.611 -0.175 RESID 77 (E): H 7.495 7.495 8.007 -0.512 RESID 78 (R): N 121.040 121.040 119.405 1.635 RESID 78 (R): HA 3.796 3.796 3.994 -0.198 RESID 78 (R): C 178.108 178.108 178.341 -0.233 RESID 78 (R): CA 58.581 58.581 59.027 -0.446 RESID 78 (R): CB 29.491 29.491 29.922 -0.431 RESID 78 (R): H 7.709 7.709 7.785 -0.076 RESID 79 (L): N 119.560 119.560 119.844 -0.284 RESID 79 (L): HA 4.253 4.253 4.119 0.134 RESID 79 (L): C 178.451 178.451 178.353 0.098 RESID 79 (L): CA 57.432 57.432 57.464 -0.032 RESID 79 (L): CB 41.446 41.446 42.062 -0.616 RESID 79 (L): H 8.562 8.562 7.858 0.704 RESID 80 (A): N 120.047 120.047 120.810 -0.763 RESID 80 (A): HA 3.822 3.822 4.008 -0.186 RESID 80 (A): C 179.778 179.778 179.369 0.409 RESID 80 (A): CA 56.013 56.013 54.904 1.109 RESID 80 (A): CB 17.750 17.750 18.055 -0.305 RESID 80 (A): H 8.073 8.073 7.618 0.455 RESID 81 (A): N 119.605 119.605 120.781 -1.176 RESID 81 (A): HA 4.121 4.121 4.362 -0.241 RESID 81 (A): C 180.969 180.969 179.740 1.229 RESID 81 (A): CA 55.027 55.027 54.416 0.612 RESID 81 (A): CB 18.265 18.265 18.590 -0.325 RESID 81 (A): H 7.517 7.517 7.612 -0.095 RESID 82 (Q): N 120.268 120.268 117.522 2.746 RESID 82 (Q): HA 3.577 3.577 4.026 -0.449 RESID 82 (Q): C 178.713 178.713 178.379 0.334 RESID 82 (Q): CA 59.724 59.724 58.504 1.220 RESID 82 (Q): CB 28.109 28.109 28.776 -0.667 RESID 82 (Q): H 8.290 8.290 7.643 0.647 RESID 83 (I): N 118.450 118.450 120.935 -2.485 RESID 83 (I): HA 3.541 3.541 3.610 -0.069 RESID 83 (I): C 177.811 177.811 177.806 0.005 RESID 83 (I): CA 65.755 65.755 65.332 0.423 RESID 83 (I): CB 38.379 38.379 37.834 0.545 RESID 83 (I): H 8.779 8.779 7.556 1.223 RESID 84 (E): N 118.709 118.709 118.992 -0.283 RESID 84 (E): HA 3.953 3.953 4.006 -0.053 RESID 84 (E): C 178.940 178.940 179.108 -0.168 RESID 84 (E): CA 59.557 59.557 59.334 0.223 RESID 84 (E): CB 29.321 29.321 29.149 0.172 RESID 84 (E): H 7.885 7.885 7.723 0.162 RESID 85 (A): N 120.392 120.392 122.207 -1.815 RESID 85 (A): HA 4.156 4.156 4.189 -0.033 RESID 85 (A): C 181.291 181.291 179.417 1.874 RESID 85 (A): CA 55.262 55.262 54.804 0.458 RESID 85 (A): CB 18.839 18.839 18.918 -0.079 RESID 85 (A): H 8.013 8.013 7.546 0.467 RESID 86 (L): N 118.589 118.589 118.292 0.297 RESID 86 (L): HA 4.051 4.051 4.226 -0.175 RESID 86 (L): C 178.323 178.323 179.314 -0.991 RESID 86 (L): CA 58.121 58.121 57.066 1.055 RESID 86 (L): CB 42.757 42.757 41.027 1.730 RESID 86 (L): H 8.266 8.266 8.025 0.241 RESID 87 (Q): N 119.915 119.915 118.174 1.741 RESID 87 (Q): HA 3.716 3.716 4.021 -0.305 RESID 87 (Q): C 178.971 178.971 178.161 0.810 RESID 87 (Q): CA 59.810 59.810 58.935 0.875 RESID 87 (Q): CB 28.316 28.316 28.613 -0.297 RESID 87 (Q): H 8.933 8.933 7.890 1.043 RESID 88 (R): N 118.312 118.312 118.727 -0.415 RESID 88 (R): HA 4.058 4.058 4.191 -0.133 RESID 88 (R): C 179.306 179.306 178.361 0.945 RESID 88 (R): CA 59.434 59.434 58.855 0.579 RESID 88 (R): CB 30.288 30.288 30.674 -0.386 RESID 88 (R): H 7.975 7.975 7.694 0.281 RESID 89 (E): N 119.678 119.678 119.368 0.310 RESID 89 (E): HA 4.180 4.180 4.186 -0.006 RESID 89 (E): C 178.781 178.781 178.450 0.331 RESID 89 (E): CA 58.180 58.180 58.918 -0.738 RESID 89 (E): CB 29.526 29.526 29.727 -0.201 RESID 89 (E): H 7.729 7.729 7.668 0.061 RESID 90 (A): N 121.010 121.010 121.699 -0.689 RESID 90 (A): HA 3.918 3.918 4.135 -0.217 RESID 90 (A): C 177.601 177.601 178.685 -1.084 RESID 90 (A): CA 54.499 54.499 54.586 -0.087 RESID 90 (A): CB 18.320 18.320 18.589 -0.269 RESID 90 (A): H 8.294 8.294 7.957 0.337 RESID 91 (A): N 119.888 119.888 120.328 -0.440 RESID 91 (A): HA 4.167 4.167 4.154 0.013 RESID 91 (A): C 179.459 179.459 179.105 0.354 RESID 91 (A): CA 54.453 54.453 54.741 -0.288 RESID 91 (A): CB 18.452 18.452 18.359 0.093 RESID 91 (A): H 7.809 7.809 7.598 0.211 RESID 92 (T): N 112.361 112.361 110.288 2.073 RESID 92 (T): HA 4.079 4.079 4.206 -0.127 RESID 92 (T): C 175.581 175.581 176.647 -1.066 RESID 92 (T): CA 64.462 64.462 64.413 0.049 RESID 92 (T): CB 69.311 69.311 69.093 0.218 RESID 92 (T): H 7.746 7.746 7.569 0.177 RESID 93 (A): N 124.435 124.435 124.916 -0.481 RESID 93 (A): HA 4.160 4.160 4.180 -0.020 RESID 93 (A): C 178.916 178.916 179.282 -0.366 RESID 93 (A): CA 54.192 54.192 54.769 -0.577 RESID 93 (A): CB 19.195 19.195 18.194 1.001 RESID 93 (A): H 8.014 8.014 7.642 0.372 RESID 94 (T): N 111.825 111.825 114.547 -2.722 RESID 94 (T): HA 4.081 4.081 3.931 0.150 RESID 94 (T): C 175.073 175.073 175.640 -0.567 RESID 94 (T): CA 63.792 63.792 64.653 -0.862 RESID 94 (T): CB 69.500 69.500 68.487 1.013 RESID 94 (T): H 7.831 7.831 7.576 0.255 RESID 95 (L): N 122.996 122.996 120.115 2.881 RESID 95 (L): HA 4.220 4.220 4.164 0.056 RESID 95 (L): C 177.650 177.650 177.273 0.377 RESID 95 (L): CA 56.214 56.214 55.954 0.260 RESID 95 (L): CB 42.163 42.163 41.719 0.444 RESID 95 (L): H 7.725 7.725 7.522 0.203 RESID 96 (R): N 119.935 119.935 116.951 2.984 RESID 96 (R): CA 56.498 56.498 56.740 -0.242 RESID 96 (R): CB 30.354 30.354 27.681 2.673 RESID 96 (R): H 7.986 7.986 7.555 0.431 RESID 97 (R): HA 4.214 4.214 4.481 -0.267 RESID 97 (R): C 176.534 176.534 176.901 -0.367 RESID 97 (R): CA 57.993 57.993 56.515 1.478 RESID 97 (R): CB 30.462 30.462 30.763 -0.301 RESID 98 (H): N 120.885 120.885 119.627 1.258 RESID 98 (H): HA 4.531 4.531 4.634 -0.103 RESID 98 (H): C 175.616 175.616 175.759 -0.143 RESID 98 (H): CA 56.712 56.712 58.505 -1.793 RESID 98 (H): CB 30.436 30.436 31.051 -0.615 RESID 98 (H): H 7.985 7.985 8.038 -0.053 RESID 99 (E): N 121.579 121.579 117.767 3.812 RESID 99 (E): HA 4.170 4.170 4.473 -0.303 RESID 99 (E): C 176.359 176.359 177.176 -0.817 RESID 99 (E): CA 57.113 57.113 56.873 0.240 RESID 99 (E): CB 30.204 30.204 31.088 -0.884 RESID 99 (E): H 8.333 8.333 8.628 -0.295 RESID 100 (N): N 118.944 118.944 119.452 -0.508 RESID 100 (N): HA 4.622 4.622 4.566 0.056 RESID 100 (N): C 175.239 175.239 176.393 -1.154 RESID 100 (N): CA 53.455 53.455 55.292 -1.837 RESID 100 (N): CB 38.866 38.866 38.325 0.541 RESID 100 (N): H 8.394 8.394 8.763 -0.369 RESID 101 (A): N 123.286 123.286 121.764 1.522 RESID 101 (A): HA 4.161 4.161 4.266 -0.105 RESID 101 (A): C 177.232 177.232 178.646 -1.414 RESID 101 (A): CA 53.210 53.210 53.482 -0.272 RESID 101 (A): CB 19.177 19.177 18.491 0.686 RESID 101 (A): H 8.063 8.063 8.215 -0.152 RESID 102 (H): N 116.894 116.894 119.276 -2.382 RESID 102 (H): HA 4.556 4.556 4.392 0.164 RESID 102 (H): C 178.255 178.255 176.936 1.319 RESID 102 (H): CA 58.376 58.376 58.976 -0.600 RESID 102 (H): CB 30.152 30.152 30.154 -0.002 RESID 102 (H): H 8.200 8.200 7.556 0.644 RESID 103 (L): N 124.186 124.186 118.507 5.679 RESID 103 (L): HA 4.090 4.090 4.315 -0.225 RESID 103 (L): CA 58.459 58.459 57.995 0.464 RESID 103 (L): CB 41.211 41.211 40.740 0.471 RESID 103 (L): H 8.661 8.661 7.998 0.663 RESID 104 (P): HA 4.309 4.309 4.384 -0.075 RESID 104 (P): C 177.863 177.863 177.161 0.702 RESID 104 (P): CA 64.059 64.059 63.799 0.260 RESID 104 (P): CB 31.861 31.861 32.060 -0.200 RESID 105 (G): N 108.757 108.757 105.383 3.374 RESID 105 (G): C 175.315 175.315 175.248 0.067 RESID 105 (G): CA 46.047 46.047 44.050 1.997 RESID 105 (G): H 8.699 8.699 7.646 1.053 RESID 106 (G): N 108.954 108.954 109.347 -0.393 RESID 106 (G): CA 46.566 46.566 46.237 0.329 RESID 106 (G): H 8.267 8.267 8.152 0.115 RESID 108 (L): HA 4.004 4.004 4.052 -0.048 RESID 108 (L): C 178.535 178.535 177.885 0.650 RESID 108 (L): CA 57.940 57.940 57.475 0.465 RESID 108 (L): CB 42.040 42.040 41.500 0.540 RESID 109 (H): N 117.872 117.872 117.803 0.069 RESID 109 (H): HA 4.074 4.074 4.340 -0.266 RESID 109 (H): C 178.079 178.079 176.602 1.477 RESID 109 (H): CA 60.604 60.604 60.616 -0.012 RESID 109 (H): CB 30.100 30.100 29.017 1.083 RESID 109 (H): H 8.122 8.122 8.298 -0.176 RESID 110 (A): N 122.573 122.573 121.490 1.083 RESID 110 (A): HA 4.144 4.144 4.396 -0.252 RESID 110 (A): C 179.952 179.952 179.723 0.229 RESID 110 (A): CA 54.979 54.979 54.892 0.087 RESID 110 (A): CB 17.982 17.982 18.601 -0.619 RESID 110 (A): H 7.850 7.850 8.420 -0.570 RESID 111 (R): N 119.357 119.357 118.583 0.774 RESID 111 (R): HA 3.888 3.888 4.076 -0.188 RESID 111 (R): C 177.596 177.596 178.973 -1.377 RESID 111 (R): CA 58.417 58.417 58.566 -0.150 RESID 111 (R): CB 30.090 30.090 29.867 0.223 RESID 111 (R): H 7.904 7.904 7.590 0.314 RESID 112 (L): N 119.046 119.046 119.887 -0.841 RESID 112 (L): HA 4.013 4.013 3.976 0.037 RESID 112 (L): C 178.001 178.001 178.773 -0.772 RESID 112 (L): CA 58.597 58.597 58.665 -0.068 RESID 112 (L): CB 41.529 41.529 41.943 -0.414 RESID 112 (L): H 8.174 8.174 8.090 0.084 RESID 113 (A): N 119.436 119.436 118.860 0.576 RESID 113 (A): CA 55.060 55.060 55.007 0.053 RESID 113 (A): CB 17.887 17.887 18.519 -0.632 RESID 113 (A): H 7.676 7.676 7.994 -0.318 RESID 121 (R): HA 4.077 4.077 4.118 -0.041 RESID 121 (R): C 179.291 179.291 178.570 0.721 RESID 121 (R): CA 59.527 59.527 58.804 0.723 RESID 121 (R): CB 30.210 30.210 30.092 0.118 RESID 122 (L): N 121.026 121.026 120.189 0.837 RESID 122 (L): HA 3.966 3.966 4.077 -0.111 RESID 122 (L): C 179.517 179.517 179.010 0.507 RESID 122 (L): CA 58.000 58.000 57.773 0.227 RESID 122 (L): CB 42.883 42.883 41.781 1.102 RESID 122 (L): H 8.661 8.661 7.632 1.029 RESID 123 (L): N 119.671 119.671 119.371 0.300 RESID 123 (L): HA 3.901 3.901 4.076 -0.175 RESID 123 (L): C 179.233 179.233 178.633 0.600 RESID 123 (L): CA 58.229 58.229 57.292 0.937 RESID 123 (L): CB 42.000 42.000 40.830 1.170 RESID 123 (L): H 8.579 8.579 7.769 0.810 RESID 124 (A): N 121.750 121.750 122.500 -0.750 RESID 124 (A): HA 4.178 4.178 3.965 0.213 RESID 124 (A): C 181.255 181.255 179.796 1.459 RESID 124 (A): CA 55.338 55.338 55.039 0.298 RESID 124 (A): CB 17.837 17.837 18.107 -0.270 RESID 124 (A): H 7.780 7.780 7.479 0.301 RESID 125 (M): N 118.687 118.687 117.135 1.552 RESID 125 (M): HA 4.127 4.127 4.048 0.079 RESID 125 (M): C 178.615 178.615 178.676 -0.061 RESID 125 (M): CA 59.278 59.278 59.083 0.195 RESID 125 (M): CB 34.085 34.085 32.683 1.402 RESID 125 (M): H 8.104 8.104 7.779 0.325 RESID 126 (K): N 121.762 121.762 118.437 3.325 RESID 126 (K): HA 3.700 3.700 3.933 -0.233 RESID 126 (K): C 177.479 177.479 178.940 -1.461 RESID 126 (K): CA 60.775 60.775 59.682 1.093 RESID 126 (K): CB 32.952 32.952 32.121 0.831 RESID 126 (K): H 8.824 8.824 7.695 1.129 RESID 127 (N): N 117.520 117.520 118.376 -0.856 RESID 127 (N): CA 56.627 56.627 56.696 -0.069 RESID 127 (N): CB 38.716 38.716 38.618 0.098 RESID 127 (N): H 8.578 8.578 8.090 0.488 RESID 130 (E): C 179.911 179.911 178.691 1.220 RESID 130 (E): CA 60.226 60.226 59.625 0.601 RESID 131 (Q): N 120.204 120.204 118.623 1.581 RESID 131 (Q): HA 4.075 4.075 4.072 0.003 RESID 131 (Q): C 178.766 178.766 178.669 0.097 RESID 131 (Q): CA 59.058 59.058 58.858 0.200 RESID 131 (Q): CB 28.111 28.111 28.644 -0.533 RESID 131 (Q): H 7.990 7.990 7.724 0.266 RESID 132 (R): N 118.672 118.672 119.478 -0.806 RESID 132 (R): CA 58.869 58.869 59.226 -0.357 RESID 132 (R): CB 30.943 30.943 30.306 0.637 RESID 132 (R): H 7.697 7.697 7.621 0.076 RESID 134 (A): HA 3.900 3.900 3.782 0.118 RESID 134 (A): C 178.828 178.828 179.424 -0.596 RESID 134 (A): CA 54.432 54.432 54.723 -0.291 RESID 134 (A): CB 18.043 18.043 18.293 -0.250 RESID 135 (E): N 115.151 115.151 116.921 -1.770 RESID 135 (E): HA 4.027 4.027 4.261 -0.234 RESID 135 (E): C 177.360 177.360 178.528 -1.168 RESID 135 (E): CA 58.338 58.338 58.154 0.184 RESID 135 (E): CB 30.388 30.388 30.263 0.125 RESID 135 (E): H 7.148 7.148 7.725 -0.577 RESID 136 (R): N 116.876 116.876 117.907 -1.031 RESID 136 (R): HA 4.219 4.219 4.387 -0.168 RESID 136 (R): C 175.302 175.302 176.550 -1.248 RESID 136 (R): CA 56.057 56.057 56.378 -0.321 RESID 136 (R): CB 31.929 31.929 31.477 0.452 RESID 136 (R): H 7.712 7.712 7.710 0.002 RESID 137 (H): N 120.683 120.683 116.985 3.698 RESID 137 (H): HA 3.452 3.452 4.069 -0.617 RESID 137 (H): C 174.329 174.329 174.250 0.079 RESID 137 (H): CA 55.542 55.542 57.242 -1.700 RESID 137 (H): CB 26.790 26.790 27.396 -0.606 RESID 137 (H): H 8.557 8.557 7.739 0.818 RESID 138 (D): N 121.628 121.628 119.732 1.896 RESID 138 (D): HA 4.950 4.950 4.903 0.047 RESID 138 (D): CA 52.035 52.035 53.336 -1.301 RESID 138 (D): CB 43.368 43.368 41.945 1.423 RESID 138 (D): H 7.174 7.174 8.140 -0.966 RESID 139 (P): HA 4.510 4.510 4.335 0.175 RESID 139 (P): C 179.265 179.265 178.164 1.101 RESID 139 (P): CA 64.951 64.951 65.068 -0.117 RESID 139 (P): CB 32.417 32.417 32.021 0.396 RESID 140 (Q): N 118.823 118.823 116.464 2.359 RESID 140 (Q): HA 4.088 4.088 4.151 -0.063 RESID 140 (Q): C 179.061 179.061 178.298 0.763 RESID 140 (Q): CA 58.815 58.815 58.956 -0.141 RESID 140 (Q): CB 27.887 27.887 28.380 -0.493 RESID 140 (Q): H 8.669 8.669 8.749 -0.080 RESID 141 (L): N 120.109 120.109 118.175 1.934 RESID 141 (L): HA 4.151 4.151 4.343 -0.192 RESID 141 (L): C 178.743 178.743 178.513 0.230 RESID 141 (L): CA 57.359 57.359 56.827 0.533 RESID 141 (L): CB 42.759 42.759 41.528 1.231 RESID 141 (L): H 7.661 7.661 7.516 0.145 RESID 142 (A): N 120.460 120.460 122.528 -2.068 RESID 142 (A): HA 3.613 3.613 3.753 -0.140 RESID 142 (A): C 180.268 180.268 179.296 0.972 RESID 142 (A): CA 55.433 55.433 54.794 0.639 RESID 142 (A): CB 17.591 17.591 18.348 -0.756 RESID 142 (A): H 7.437 7.437 7.848 -0.411 RESID 143 (R): N 117.259 117.259 117.987 -0.728 RESID 143 (R): CA 59.331 59.331 59.698 -0.367 RESID 143 (R): H 7.534 7.534 7.937 -0.403 RESID 144 (E): C 179.443 179.443 179.111 0.332 RESID 144 (E): CA 59.745 59.745 59.144 0.601 RESID 144 (E): H 7.810 7.810 7.536 0.274 RESID 145 (I): N 121.035 121.035 119.583 1.452 RESID 145 (I): HA 3.410 3.410 3.614 -0.204 RESID 145 (I): C 177.819 177.819 177.829 -0.010 RESID 145 (I): CA 66.770 66.770 65.618 1.152 RESID 145 (I): CB 38.000 38.000 37.785 0.215 RESID 145 (I): H 8.316 8.316 8.335 -0.019 RESID 146 (T): N 116.220 116.220 116.072 0.148 RESID 146 (T): HA 3.983 3.983 3.945 0.038 RESID 146 (T): C 176.625 176.625 176.312 0.313 RESID 146 (T): CA 66.794 66.794 66.173 0.621 RESID 146 (T): CB 68.784 68.784 68.212 0.572 RESID 146 (T): H 7.952 7.952 7.495 0.457 RESID 147 (A): N 123.814 123.814 123.640 0.174 RESID 147 (A): CA 55.152 55.152 54.795 0.357 RESID 147 (A): CB 18.042 18.042 18.208 -0.166 RESID 147 (A): H 7.770 7.770 7.671 0.099 RESID 149 (D): HA 4.467 4.467 4.333 0.134 RESID 149 (D): C 179.324 179.324 178.500 0.824 RESID 149 (D): CA 56.626 56.626 58.383 -1.757 RESID 149 (D): CB 40.891 40.891 40.623 0.267 RESID 150 (E): N 120.914 120.914 119.827 1.087 RESID 150 (E): HA 4.071 4.071 4.143 -0.072 RESID 150 (E): C 179.556 179.556 178.984 0.572 RESID 150 (E): CA 59.908 59.908 58.850 1.058 RESID 150 (E): CB 29.215 29.215 29.746 -0.531 RESID 150 (E): H 7.982 7.982 7.600 0.382 RESID 151 (R): N 119.607 119.607 119.185 0.422 RESID 151 (R): HA 3.935 3.935 4.129 -0.194 RESID 151 (R): C 179.660 179.660 178.939 0.721 RESID 151 (R): CA 59.742 59.742 58.219 1.523 RESID 151 (R): CB 30.972 30.972 30.006 0.966 RESID 151 (R): H 7.841 7.841 7.504 0.337 RESID 152 (L): N 123.664 123.664 120.235 3.429 RESID 152 (L): HA 3.856 3.856 4.146 -0.290 RESID 152 (L): C 178.669 178.669 178.122 0.547 RESID 152 (L): CA 58.514 58.514 58.505 0.009 RESID 152 (L): CB 42.154 42.154 41.850 0.304 RESID 152 (L): H 8.990 8.990 8.007 0.983 RESID 153 (T): N 118.182 118.182 112.024 6.158 RESID 153 (T): HA 3.820 3.820 4.089 -0.269 RESID 153 (T): C 177.109 177.109 176.325 0.784 RESID 153 (T): CA 67.143 67.143 65.359 1.784 RESID 153 (T): CB 68.466 68.466 68.652 -0.186 RESID 153 (T): H 8.466 8.466 7.556 0.910 RESID 154 (R): N 121.725 121.725 121.584 0.141 RESID 154 (R): HA 4.039 4.039 4.150 -0.111 RESID 154 (R): C 178.900 178.900 178.688 0.212 RESID 154 (R): CA 59.984 59.984 59.133 0.851 RESID 154 (R): H 7.819 7.819 8.209 -0.390 RESID 155 (C): N 121.649 121.649 118.291 3.358 RESID 155 (C): HA 4.081 4.081 4.139 -0.058 RESID 155 (C): C 176.250 176.250 175.886 0.364 RESID 155 (C): CA 62.185 62.185 62.478 -0.293 RESID 155 (C): CB 26.681 26.681 27.781 -1.100 RESID 155 (C): H 8.348 8.348 8.067 0.281 RESID 156 (R): N 119.140 119.140 119.194 -0.054 RESID 156 (R): HA 3.909 3.909 3.767 0.142 RESID 156 (R): C 179.713 179.713 178.183 1.530 RESID 156 (R): CA 60.642 60.642 59.626 1.016 RESID 156 (R): CB 29.554 29.554 29.928 -0.374 RESID 156 (R): H 8.750 8.750 7.652 1.098 RESID 157 (T): N 118.686 118.686 114.880 3.806 RESID 157 (T): HA 4.212 4.212 4.115 0.097 RESID 157 (T): C 175.633 175.633 175.926 -0.293 RESID 157 (T): CA 66.644 66.644 65.856 0.788 RESID 157 (T): CB 68.616 68.616 68.387 0.229 RESID 157 (T): H 8.262 8.262 7.490 0.772 RESID 158 (A): N 125.837 125.837 124.351 1.486 RESID 158 (A): C 181.302 181.302 179.645 1.657 RESID 158 (A): CA 55.429 55.429 54.836 0.593 RESID 158 (A): CB 16.778 16.778 18.093 -1.315 RESID 158 (A): H 7.578 7.578 7.432 0.146 RESID 159 (I): N 122.301 122.301 119.038 3.263 RESID 159 (I): HA 3.384 3.384 3.637 -0.253 RESID 159 (I): C 176.987 176.987 178.525 -1.538 RESID 159 (I): CA 66.971 66.971 64.628 2.343 RESID 159 (I): H 8.488 8.488 8.012 0.476 RESID 160 (A): N 122.204 122.204 122.680 -0.476 RESID 160 (A): CA 55.284 55.284 54.899 0.385 RESID 160 (A): CB 17.952 17.952 18.495 -0.543 RESID 160 (A): H 7.918 7.918 7.521 0.397 RESID 164 (R): HA 4.101 4.101 4.332 -0.231 RESID 164 (R): C 178.642 178.642 178.497 0.145 RESID 164 (R): CA 58.824 58.824 59.103 -0.279 RESID 164 (R): CB 30.200 30.200 30.250 -0.050 RESID 164 (R): H 7.960 7.960 7.622 0.338 RESID 165 (A): N 122.080 122.080 121.761 0.319 RESID 165 (A): HA 4.117 4.117 4.168 -0.051 RESID 165 (A): C 180.031 180.031 179.448 0.583 RESID 165 (A): CA 54.751 54.751 54.607 0.144 RESID 165 (A): CB 18.680 18.680 18.360 0.320 RESID 165 (A): H 7.642 7.642 7.541 0.101 RESID 166 (L): N 118.952 118.952 118.240 0.712 RESID 166 (L): CA 57.102 57.102 57.552 -0.450 RESID 166 (L): CB 42.559 42.559 41.914 0.645 RESID 166 (L): H 7.997 7.997 7.625 0.372 RESID 167 (E): HA 4.037 4.037 4.093 -0.056 RESID 167 (E): C 177.524 177.524 178.514 -0.990 RESID 167 (E): CA 58.378 58.378 58.981 -0.603 RESID 167 (E): CB 29.797 29.797 29.524 0.273 RESID 168 (R): N 117.043 117.043 117.788 -0.745 RESID 168 (R): HA 4.228 4.228 4.271 -0.043 RESID 168 (R): C 176.836 176.836 178.227 -1.391 RESID 168 (R): CA 57.002 57.002 57.275 -0.273 RESID 168 (R): CB 30.553 30.553 30.508 0.045 RESID 168 (R): H 7.561 7.561 7.526 0.035 RESID 169 (I): N 118.035 118.035 114.238 3.797 RESID 169 (I): HA 4.218 4.218 4.323 -0.105 RESID 169 (I): C 176.330 176.330 176.590 -0.260 RESID 169 (I): CA 61.797 61.797 60.830 0.967 RESID 169 (I): CB 38.625 38.625 37.506 1.119 RESID 169 (I): H 7.581 7.581 7.523 0.058 RESID 170 (T): N 116.777 116.777 114.689 2.088 RESID 170 (T): HA 4.284 4.284 4.053 0.231 RESID 170 (T): C 173.561 173.561 175.007 -1.446 RESID 170 (T): CA 62.181 62.181 65.017 -2.836 RESID 170 (T): CB 69.953 69.953 69.033 0.920 RESID 170 (T): H 7.915 7.915 8.170 -0.255 N HA C CA CB H RESID 5 (L): -4.667 ----- ----- 0.150 -0.931 -0.664 RESID 6 (L): ----- ----- -0.428 -0.147 0.351 ----- RESID 7 (L): -1.774 -0.270 -1.322 0.549 1.272 -0.268 RESID 8 (Q): -0.775 -0.126 0.154 -0.604 -0.359 -0.882 RESID 9 (S): -3.047 -0.021 -3.069 -1.158 -0.037 0.452 RESID 10 (L): -0.633 ----- -1.335 0.214 -0.366 -0.222 RESID 11 (K): 1.227 -0.205 0.629 1.488 0.341 0.632 RESID 12 (T): 0.007 -0.194 0.423 0.430 0.628 0.163 RESID 13 (R): 0.899 0.033 0.759 0.296 1.377 0.203 RESID 14 (V): 1.047 -0.200 -0.320 2.029 0.120 1.066 RESID 15 (A): 0.759 0.152 0.603 0.563 -0.390 0.149 RESID 16 (A): -0.005 -0.610 -1.373 0.343 -0.433 0.161 RESID 17 (L): 2.257 0.180 0.037 0.209 0.583 0.414 RESID 18 (H): -0.427 0.016 1.264 0.243 -1.336 0.231 RESID 19 (T): 2.769 -0.031 -0.587 1.543 -0.039 0.041 RESID 20 (L): 0.888 -0.231 0.816 1.219 0.130 0.130 RESID 21 (I): 3.143 -0.551 0.216 2.006 -1.254 1.045 RESID 22 (G): -1.958 ----- ----- 1.072 ----- -0.547 RESID 23 (P): ----- 0.161 0.664 0.962 0.756 ----- RESID 24 (L): -0.223 0.231 -0.470 -3.157 0.622 0.615 RESID 25 (A): 2.589 -0.236 0.524 1.803 1.073 0.086 RESID 26 (S): -2.402 -0.124 -0.690 -0.823 0.404 -0.243 RESID 27 (Q): 1.891 ----- ----- -0.374 -0.135 0.482 RESID 30 (F): ----- -0.057 -0.129 -2.161 1.168 ----- RESID 31 (S): 4.518 ----- ----- 3.050 -2.079 1.855 RESID 32 (P): ----- -0.068 0.492 0.444 0.006 ----- RESID 33 (R): -2.661 -0.102 0.065 0.039 0.323 -0.322 RESID 34 (F): 0.615 0.041 0.045 -0.792 -0.197 -0.248 RESID 35 (D): 0.711 -0.307 -1.112 -0.982 -1.191 -1.224 RESID 36 (R): 0.176 -0.956 0.759 1.160 -0.314 -0.171 RESID 37 (Q): -1.619 -0.031 -0.568 -0.252 -0.960 0.087 RESID 38 (L): -0.348 -0.464 -1.962 0.194 -0.171 -0.701 RESID 39 (F): -2.221 -0.040 -0.019 -0.770 -0.150 0.215 RESID 40 (A): 2.320 -0.388 4.082 1.599 0.472 2.824 RESID 41 (C): -1.977 -0.501 -0.097 -0.422 -2.321 0.770 RESID 42 (R): -0.331 -0.117 1.254 -0.912 -1.444 -0.447 RESID 43 (G): 0.354 ----- -0.164 0.564 ----- -0.323 RESID 44 (A): -3.687 -0.137 -0.008 0.350 -0.033 -0.269 RESID 45 (R): -1.981 0.215 1.398 -1.648 0.411 -0.027 RESID 46 (L): 2.334 -0.237 1.751 2.747 -0.875 0.179 RESID 47 (G): -2.866 ----- -0.200 -0.378 ----- 0.643 RESID 48 (D): 0.507 -0.200 0.584 0.253 -0.603 -0.216 RESID 49 (Y): 0.666 -0.429 -0.343 -0.149 -1.194 -0.339 RESID 50 (L): 0.128 -0.007 -0.964 0.209 -0.825 -0.574 RESID 51 (T): 1.262 -0.062 -0.714 -0.038 -0.021 0.162 RESID 52 (E): 1.362 -0.013 0.529 1.506 -0.890 -0.333 RESID 53 (A): 0.298 0.146 -0.334 0.257 -1.144 0.455 RESID 54 (E): -1.976 -0.239 1.164 0.858 -0.828 0.223 RESID 55 (E): 3.241 -0.265 0.022 0.805 -0.366 0.715 RESID 56 (S): 2.704 -0.477 0.534 0.529 0.420 1.260 RESID 57 (L): 0.085 -0.081 0.023 0.763 -1.247 0.523 RESID 58 (T): 5.864 0.166 1.225 0.706 -0.338 0.205 RESID 59 (H): 0.142 ----- ----- -0.826 0.007 0.559 RESID 61 (E): ----- -0.211 -0.050 1.142 0.087 ----- RESID 62 (A): -0.936 0.190 0.076 0.758 -0.700 0.321 RESID 63 (A): 0.534 0.141 0.550 0.854 -0.442 0.409 RESID 64 (V): 1.009 -0.137 2.323 -0.117 0.165 1.015 RESID 65 (N): 3.031 -0.008 -0.980 0.270 0.045 0.325 RESID 66 (Q): -2.055 -0.122 -0.188 -1.165 -0.649 0.576 RESID 67 (G): 0.395 ----- 0.849 1.650 ----- -0.004 RESID 68 (D): -2.522 -0.164 0.114 -1.704 -1.571 -0.100 RESID 69 (A): -0.895 -0.257 1.744 1.397 -0.013 -0.586 RESID 70 (T): 0.125 -0.120 -0.277 -0.270 -0.099 -0.048 RESID 71 (R): 2.413 -0.359 -0.572 -0.376 0.562 -0.193 RESID 72 (V): -2.100 -0.540 -1.196 1.800 0.706 0.711 RESID 73 (A): -4.012 -0.171 0.532 0.395 -0.317 -0.277 RESID 74 (W): -2.447 -0.057 1.664 1.591 0.078 -0.318 RESID 75 (L): -0.637 0.392 0.575 0.330 1.776 1.184 RESID 76 (A): 0.550 -0.071 0.160 0.795 0.137 0.976 RESID 77 (E): 0.407 -0.116 -0.190 0.165 -0.175 -0.512 RESID 78 (R): 1.635 -0.198 -0.233 -0.446 -0.431 -0.076 RESID 79 (L): -0.284 0.134 0.098 -0.032 -0.616 0.704 RESID 80 (A): -0.763 -0.186 0.409 1.109 -0.305 0.455 RESID 81 (A): -1.176 -0.241 1.229 0.612 -0.325 -0.095 RESID 82 (Q): 2.746 -0.449 0.334 1.220 -0.667 0.647 RESID 83 (I): -2.485 -0.069 0.005 0.423 0.545 1.223 RESID 84 (E): -0.283 -0.053 -0.168 0.223 0.172 0.162 RESID 85 (A): -1.815 -0.033 1.874 0.458 -0.079 0.467 RESID 86 (L): 0.297 -0.175 -0.991 1.055 1.730 0.241 RESID 87 (Q): 1.741 -0.305 0.810 0.875 -0.297 1.043 RESID 88 (R): -0.415 -0.133 0.945 0.579 -0.386 0.281 RESID 89 (E): 0.310 -0.006 0.331 -0.738 -0.201 0.061 RESID 90 (A): -0.689 -0.217 -1.084 -0.087 -0.269 0.337 RESID 91 (A): -0.440 0.013 0.354 -0.288 0.093 0.211 RESID 92 (T): 2.073 -0.127 -1.066 0.049 0.218 0.177 RESID 93 (A): -0.481 -0.020 -0.366 -0.577 1.001 0.372 RESID 94 (T): -2.722 0.150 -0.567 -0.862 1.013 0.255 RESID 95 (L): 2.881 0.056 0.377 0.260 0.444 0.203 RESID 96 (R): 2.984 ----- ----- -0.242 2.673 0.431 RESID 97 (R): ----- -0.267 -0.367 1.478 -0.301 ----- RESID 98 (H): 1.258 -0.103 -0.143 -1.793 -0.615 -0.053 RESID 99 (E): 3.812 -0.303 -0.817 0.240 -0.884 -0.295 RESID 100 (N): -0.508 0.056 -1.154 -1.837 0.541 -0.369 RESID 101 (A): 1.522 -0.105 -1.414 -0.272 0.686 -0.152 RESID 102 (H): -2.382 0.164 1.319 -0.600 -0.002 0.644 RESID 103 (L): 5.679 -0.225 ----- 0.464 0.471 0.663 RESID 104 (P): ----- -0.075 0.702 0.260 -0.200 ----- RESID 105 (G): 3.374 ----- 0.067 1.997 ----- 1.053 RESID 106 (G): -0.393 ----- ----- 0.329 ----- 0.115 RESID 108 (L): ----- -0.048 0.650 0.465 0.540 ----- RESID 109 (H): 0.069 -0.266 1.477 -0.012 1.083 -0.176 RESID 110 (A): 1.083 -0.252 0.229 0.087 -0.619 -0.570 RESID 111 (R): 0.774 -0.188 -1.377 -0.150 0.223 0.314 RESID 112 (L): -0.841 0.037 -0.772 -0.068 -0.414 0.084 RESID 113 (A): 0.576 ----- ----- 0.053 -0.632 -0.318 RESID 121 (R): ----- -0.041 0.721 0.723 0.118 ----- RESID 122 (L): 0.837 -0.111 0.507 0.227 1.102 1.029 RESID 123 (L): 0.300 -0.175 0.600 0.937 1.170 0.810 RESID 124 (A): -0.750 0.213 1.459 0.298 -0.270 0.301 RESID 125 (M): 1.552 0.079 -0.061 0.195 1.402 0.325 RESID 126 (K): 3.325 -0.233 -1.461 1.093 0.831 1.129 RESID 127 (N): -0.856 ----- ----- -0.069 0.098 0.488 RESID 130 (E): ----- ----- 1.220 0.601 ----- ----- RESID 131 (Q): 1.581 0.003 0.097 0.200 -0.533 0.266 RESID 132 (R): -0.806 ----- ----- -0.357 0.637 0.076 RESID 134 (A): ----- 0.118 -0.596 -0.291 -0.250 ----- RESID 135 (E): -1.770 -0.234 -1.168 0.184 0.125 -0.577 RESID 136 (R): -1.031 -0.168 -1.248 -0.321 0.452 0.002 RESID 137 (H): 3.698 -0.617 0.079 -1.700 -0.606 0.818 RESID 138 (D): 1.896 0.047 ----- -1.301 1.423 -0.966 RESID 139 (P): ----- 0.175 1.101 -0.117 0.396 ----- RESID 140 (Q): 2.359 -0.063 0.763 -0.141 -0.493 -0.080 RESID 141 (L): 1.934 -0.192 0.230 0.533 1.231 0.145 RESID 142 (A): -2.068 -0.140 0.972 0.639 -0.756 -0.411 RESID 143 (R): -0.728 ----- ----- -0.367 ----- -0.403 RESID 144 (E): ----- ----- 0.332 0.601 ----- 0.274 RESID 145 (I): 1.452 -0.204 -0.010 1.152 0.215 -0.019 RESID 146 (T): 0.148 0.038 0.313 0.621 0.572 0.457 RESID 147 (A): 0.174 ----- ----- 0.357 -0.166 0.099 RESID 149 (D): ----- 0.134 0.824 -1.757 0.267 ----- RESID 150 (E): 1.087 -0.072 0.572 1.058 -0.531 0.382 RESID 151 (R): 0.422 -0.194 0.721 1.523 0.966 0.337 RESID 152 (L): 3.429 -0.290 0.547 0.009 0.304 0.983 RESID 153 (T): 6.158 -0.269 0.784 1.784 -0.186 0.910 RESID 154 (R): 0.141 -0.111 0.212 0.851 ----- -0.390 RESID 155 (C): 3.358 -0.058 0.364 -0.293 -1.100 0.281 RESID 156 (R): -0.054 0.142 1.530 1.016 -0.374 1.098 RESID 157 (T): 3.806 0.097 -0.293 0.788 0.229 0.772 RESID 158 (A): 1.486 ----- 1.657 0.593 -1.315 0.146 RESID 159 (I): 3.263 -0.253 -1.538 2.343 ----- 0.476 RESID 160 (A): -0.476 ----- ----- 0.385 -0.543 0.397 RESID 164 (R): ----- -0.231 0.145 -0.279 -0.050 0.338 RESID 165 (A): 0.319 -0.051 0.583 0.144 0.320 0.101 RESID 166 (L): 0.712 ----- ----- -0.450 0.645 0.372 RESID 167 (E): ----- -0.056 -0.990 -0.603 0.273 ----- RESID 168 (R): -0.745 -0.043 -1.391 -0.273 0.045 0.035 RESID 169 (I): 3.797 -0.105 -0.260 0.967 1.119 0.058 RESID 170 (T): 2.088 0.231 -1.446 -2.836 0.920 -0.255 DATA CS_STAT_INFO N RMS: 2.075 ppm Count: 132 Average Difference: -0.449 +/- 2.034 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 136 Average Difference: 0.097 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 133 Average Difference: -0.130 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 149 Average Difference: -0.249 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 0.770 ppm Count: 138 Average Difference: 0.006 +/- 0.773 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 134 Average Difference: -0.223 +/- 0.558 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.457 -0.105 RESID 4 (P): C 177.939 177.939 176.371 1.568 RESID 4 (P): CA 64.407 64.407 62.814 1.593 RESID 4 (P): CB 31.729 31.729 32.287 -0.558 RESID 5 (L): N 121.414 121.414 124.829 -3.415 RESID 5 (L): CA 56.929 56.929 56.383 0.546 RESID 5 (L): CB 41.653 41.653 42.704 -1.051 RESID 5 (L): H 7.873 7.873 8.441 -0.568 RESID 6 (L): C 178.392 178.392 178.911 -0.519 RESID 6 (L): CA 57.486 57.486 57.266 0.221 RESID 6 (L): CB 42.246 42.246 41.952 0.294 RESID 7 (L): N 118.853 118.853 120.042 -1.189 RESID 7 (L): HA 3.943 3.943 4.076 -0.133 RESID 7 (L): C 178.010 178.010 178.928 -0.918 RESID 7 (L): CA 58.239 58.239 57.699 0.540 RESID 7 (L): CB 41.849 41.849 41.502 0.347 RESID 7 (L): H 7.899 7.899 8.067 -0.168 RESID 8 (Q): N 117.538 117.538 118.157 -0.619 RESID 8 (Q): HA 3.942 3.942 4.105 -0.163 RESID 8 (Q): C 178.603 178.603 178.323 0.280 RESID 8 (Q): CA 59.298 59.298 59.639 -0.341 RESID 8 (Q): CB 28.369 28.369 28.729 -0.360 RESID 8 (Q): H 8.011 8.011 8.906 -0.895 RESID 9 (S): N 114.297 114.297 117.122 -2.825 RESID 9 (S): HA 4.232 4.232 4.252 -0.020 RESID 9 (S): C 173.615 173.615 176.611 -2.996 RESID 9 (S): CA 61.259 61.259 62.390 -1.131 RESID 9 (S): CB 62.889 62.889 62.927 -0.038 RESID 9 (S): H 8.100 8.100 7.650 0.450 RESID 10 (L): N 121.752 121.752 122.384 -0.632 RESID 10 (L): C 177.475 177.475 178.768 -1.293 RESID 10 (L): CA 58.483 58.483 58.204 0.279 RESID 10 (L): CB 41.438 41.438 41.779 -0.341 RESID 10 (L): H 7.996 7.996 8.132 -0.136 RESID 11 (K): N 119.475 119.475 118.080 1.395 RESID 11 (K): HA 3.913 3.913 4.066 -0.153 RESID 11 (K): C 179.915 179.915 179.235 0.680 RESID 11 (K): CA 60.776 60.776 59.123 1.653 RESID 11 (K): CB 32.481 32.481 32.025 0.456 RESID 11 (K): H 8.621 8.621 7.929 0.692 RESID 12 (T): N 115.770 115.770 115.701 0.069 RESID 12 (T): HA 3.981 3.981 4.083 -0.102 RESID 12 (T): C 177.131 177.131 176.462 0.669 RESID 12 (T): CA 66.418 66.418 65.945 0.473 RESID 12 (T): CB 68.863 68.863 68.193 0.670 RESID 12 (T): H 8.068 8.068 7.824 0.244 RESID 13 (R): N 122.076 122.076 121.126 0.950 RESID 13 (R): HA 4.128 4.128 4.068 0.060 RESID 13 (R): C 179.627 179.627 178.851 0.776 RESID 13 (R): CA 59.681 59.681 59.371 0.310 RESID 13 (R): CB 31.366 31.366 29.957 1.409 RESID 13 (R): H 7.998 7.998 7.770 0.228 RESID 14 (V): N 120.800 120.800 119.311 1.489 RESID 14 (V): HA 3.579 3.579 3.826 -0.247 RESID 14 (V): C 177.399 177.399 177.459 -0.060 RESID 14 (V): CA 67.328 67.328 64.781 2.547 RESID 14 (V): CB 31.290 31.290 30.895 0.395 RESID 14 (V): H 8.534 8.534 7.288 1.246 RESID 15 (A): N 122.924 122.924 121.552 1.372 RESID 15 (A): HA 4.191 4.191 3.717 0.474 RESID 15 (A): C 179.766 179.766 179.239 0.527 RESID 15 (A): CA 55.406 55.406 54.281 1.125 RESID 15 (A): CB 17.798 17.798 18.229 -0.431 RESID 15 (A): H 7.970 7.970 7.589 0.381 RESID 16 (A): N 121.404 121.404 121.639 -0.235 RESID 16 (A): HA 3.910 3.910 4.177 -0.267 RESID 16 (A): C 177.533 177.533 179.691 -2.158 RESID 16 (A): CA 54.718 54.718 54.633 0.085 RESID 16 (A): CB 18.066 18.066 18.527 -0.461 RESID 16 (A): H 8.038 8.038 8.122 -0.084 RESID 17 (L): N 120.033 120.033 117.728 2.305 RESID 17 (L): HA 4.064 4.064 3.974 0.090 RESID 17 (L): C 178.705 178.705 179.084 -0.379 RESID 17 (L): CA 57.493 57.493 57.568 -0.075 RESID 17 (L): CB 42.607 42.607 41.459 1.148 RESID 17 (L): H 7.951 7.951 7.597 0.354 RESID 18 (H): N 118.009 118.009 117.957 0.052 RESID 18 (H): HA 4.014 4.014 4.102 -0.088 RESID 18 (H): C 177.934 177.934 177.208 0.726 RESID 18 (H): CA 60.325 60.325 58.891 1.434 RESID 18 (H): CB 28.703 28.703 30.240 -1.537 RESID 18 (H): H 8.339 8.339 7.661 0.678 RESID 19 (T): N 114.200 114.200 111.198 3.002 RESID 19 (T): HA 4.032 4.032 4.290 -0.258 RESID 19 (T): C 175.507 175.507 175.948 -0.441 RESID 19 (T): CA 65.558 65.558 64.474 1.084 RESID 19 (T): CB 68.853 68.853 69.203 -0.350 RESID 19 (T): H 7.667 7.667 7.674 -0.007 RESID 20 (L): N 121.500 121.500 120.517 0.983 RESID 20 (L): HA 4.135 4.135 4.339 -0.204 RESID 20 (L): C 177.597 177.597 176.862 0.735 RESID 20 (L): CA 57.326 57.326 56.063 1.263 RESID 20 (L): CB 43.485 43.485 41.991 1.494 RESID 20 (L): H 7.550 7.550 7.847 -0.297 RESID 21 (I): N 114.410 114.410 117.690 -3.280 RESID 21 (I): HA 3.837 3.837 4.018 -0.181 RESID 21 (I): C 176.555 176.555 177.733 -1.178 RESID 21 (I): CA 61.401 61.401 62.015 -0.614 RESID 21 (I): CB 36.924 36.924 38.504 -1.580 RESID 21 (I): H 8.381 8.381 7.334 1.047 RESID 22 (G): N 108.631 108.631 108.561 0.070 RESID 22 (G): CA 48.174 48.174 47.111 1.063 RESID 22 (G): H 7.671 7.671 8.260 -0.589 RESID 23 (P): HA 4.427 4.427 4.287 0.140 RESID 23 (P): C 177.167 177.167 176.738 0.429 RESID 23 (P): CA 64.692 64.692 64.369 0.323 RESID 23 (P): CB 32.179 32.179 31.433 0.747 RESID 24 (L): N 117.331 117.331 116.962 0.369 RESID 24 (L): HA 4.428 4.428 4.336 0.092 RESID 24 (L): C 178.065 178.065 177.448 0.617 RESID 24 (L): CA 54.289 54.289 54.607 -0.318 RESID 24 (L): CB 42.787 42.787 41.693 1.094 RESID 24 (L): H 7.894 7.894 7.409 0.485 RESID 25 (A): N 121.648 121.648 121.472 0.176 RESID 25 (A): HA 3.642 3.642 3.994 -0.352 RESID 25 (A): C 178.615 178.615 178.644 -0.029 RESID 25 (A): CA 55.294 55.294 55.056 0.237 RESID 25 (A): CB 19.113 19.113 18.661 0.452 RESID 25 (A): H 7.586 7.586 7.316 0.270 RESID 26 (S): N 109.404 109.404 110.556 -1.152 RESID 26 (S): HA 4.204 4.204 4.588 -0.384 RESID 26 (S): C 174.433 174.433 174.779 -0.346 RESID 26 (S): CA 58.969 58.969 59.631 -0.662 RESID 26 (S): CB 63.568 63.568 64.028 -0.460 RESID 26 (S): H 8.090 8.090 8.266 -0.176 RESID 27 (Q): N 122.159 122.159 120.385 1.774 RESID 27 (Q): CA 57.101 57.101 55.120 1.981 RESID 27 (Q): CB 29.625 29.625 30.294 -0.669 RESID 27 (Q): H 7.889 7.889 7.985 -0.096 RESID 30 (F): HA 4.581 4.581 4.692 -0.111 RESID 30 (F): C 175.397 175.397 175.559 -0.162 RESID 30 (F): CA 55.975 55.975 58.406 -2.431 RESID 30 (F): CB 41.477 41.477 38.690 2.787 RESID 31 (S): N 122.483 122.483 123.259 -0.776 RESID 31 (S): CA 58.044 58.044 55.676 2.368 RESID 31 (S): CB 62.334 62.334 64.215 -1.881 RESID 31 (S): H 10.332 10.332 8.452 1.880 RESID 32 (P): HA 4.427 4.427 4.485 -0.058 RESID 32 (P): C 177.165 177.165 177.439 -0.274 RESID 32 (P): CA 64.391 64.391 64.003 0.388 RESID 32 (P): CB 32.073 32.073 32.114 -0.041 RESID 33 (R): N 114.830 114.830 117.587 -2.757 RESID 33 (R): HA 4.298 4.298 4.464 -0.166 RESID 33 (R): C 175.978 175.978 175.038 0.940 RESID 33 (R): CA 55.219 55.219 55.283 -0.064 RESID 33 (R): CB 30.192 30.192 30.101 0.091 RESID 33 (R): H 7.627 7.627 7.928 -0.301 RESID 34 (F): N 121.713 121.713 121.813 -0.100 RESID 34 (F): HA 4.373 4.373 4.389 -0.016 RESID 34 (F): C 175.522 175.522 175.342 0.180 RESID 34 (F): CA 58.188 58.188 58.015 0.173 RESID 34 (F): CB 39.252 39.252 38.985 0.267 RESID 34 (F): H 7.435 7.435 7.739 -0.304 RESID 35 (D): N 128.517 128.517 128.584 -0.067 RESID 35 (D): HA 4.542 4.542 4.976 -0.434 RESID 35 (D): C 175.542 175.542 176.305 -0.763 RESID 35 (D): CA 53.301 53.301 53.749 -0.448 RESID 35 (D): CB 39.897 39.897 41.791 -1.895 RESID 35 (D): H 7.716 7.716 8.748 -1.032 RESID 36 (R): N 123.319 123.319 122.170 1.149 RESID 36 (R): HA 3.591 3.591 4.549 -0.958 RESID 36 (R): C 177.713 177.713 177.971 -0.258 RESID 36 (R): CA 58.393 58.393 57.732 0.661 RESID 36 (R): CB 30.127 30.127 30.598 -0.471 RESID 36 (R): H 7.986 7.986 8.820 -0.834 RESID 37 (Q): N 115.995 115.995 118.102 -2.107 RESID 37 (Q): HA 4.216 4.216 4.213 0.003 RESID 37 (Q): C 176.758 176.758 176.932 -0.174 RESID 37 (Q): CA 57.449 57.449 57.893 -0.444 RESID 37 (Q): CB 27.855 27.855 28.776 -0.921 RESID 37 (Q): H 8.404 8.404 8.305 0.099 RESID 38 (L): N 118.578 118.578 118.898 -0.320 RESID 38 (L): HA 3.877 3.877 4.387 -0.510 RESID 38 (L): C 174.588 174.588 176.060 -1.472 RESID 38 (L): CA 55.229 55.229 55.176 0.053 RESID 38 (L): CB 42.962 42.962 42.271 0.691 RESID 38 (L): H 7.200 7.200 7.879 -0.679 RESID 39 (F): N 116.297 116.297 119.179 -2.882 RESID 39 (F): HA 4.654 4.654 4.741 -0.087 RESID 39 (F): C 174.819 174.819 175.216 -0.397 RESID 39 (F): CA 56.468 56.468 56.856 -0.388 RESID 39 (F): CB 42.167 42.167 42.176 -0.009 RESID 39 (F): H 7.643 7.643 7.345 0.298 RESID 40 (A): N 129.265 129.265 127.757 1.508 RESID 40 (A): HA 4.362 4.362 4.767 -0.405 RESID 40 (A): C 179.902 179.902 175.576 4.326 RESID 40 (A): CA 53.050 53.050 51.268 1.782 RESID 40 (A): CB 19.621 19.621 19.805 -0.184 RESID 40 (A): H 11.522 11.522 8.823 2.699 RESID 41 (C): N 119.133 119.133 119.936 -0.803 RESID 41 (C): HA 4.157 4.157 4.631 -0.474 RESID 41 (C): C 174.235 174.235 173.931 0.304 RESID 41 (C): CA 58.841 58.841 57.940 0.901 RESID 41 (C): CB 28.192 28.192 30.013 -1.821 RESID 41 (C): H 9.485 9.485 8.597 0.888 RESID 42 (R): N 122.708 122.708 124.887 -2.179 RESID 42 (R): HA 4.452 4.452 4.451 0.001 RESID 42 (R): C 177.110 177.110 176.006 1.104 RESID 42 (R): CA 55.230 55.230 55.590 -0.360 RESID 42 (R): CB 29.559 29.559 30.219 -0.660 RESID 42 (R): H 8.436 8.436 8.714 -0.278 RESID 43 (G): N 108.436 108.436 109.178 -0.742 RESID 43 (G): C 173.531 173.531 173.103 0.428 RESID 43 (G): CA 45.512 45.512 45.109 0.403 RESID 43 (G): H 7.740 7.740 7.942 -0.202 RESID 44 (A): N 122.462 122.462 125.158 -2.696 RESID 44 (A): HA 4.518 4.518 4.625 -0.107 RESID 44 (A): C 176.735 176.735 175.478 1.257 RESID 44 (A): CA 52.442 52.442 52.445 -0.003 RESID 44 (A): CB 20.752 20.752 19.715 1.037 RESID 44 (A): H 8.401 8.401 8.265 0.136 RESID 45 (R): N 114.663 114.663 120.760 -6.097 RESID 45 (R): HA 4.981 4.981 4.847 0.134 RESID 45 (R): C 177.959 177.959 176.330 1.629 RESID 45 (R): CA 53.884 53.884 55.531 -1.647 RESID 45 (R): CB 32.076 32.076 33.382 -1.306 RESID 45 (R): H 8.016 8.016 8.178 -0.162 RESID 46 (L): N 124.360 124.360 124.934 -0.574 RESID 46 (L): HA 4.051 4.051 4.371 -0.320 RESID 46 (L): C 179.163 179.163 177.810 1.353 RESID 46 (L): CA 58.823 58.823 56.750 2.073 RESID 46 (L): CB 41.630 41.630 42.319 -0.689 RESID 46 (L): H 8.934 8.934 8.580 0.354 RESID 47 (G): N 103.202 103.202 106.326 -3.124 RESID 47 (G): C 175.652 175.652 175.376 0.276 RESID 47 (G): CA 46.941 46.941 47.122 -0.181 RESID 47 (G): H 9.370 9.370 8.739 0.631 RESID 48 (D): N 121.215 121.215 121.103 0.112 RESID 48 (D): HA 4.353 4.353 4.519 -0.166 RESID 48 (D): C 178.160 178.160 178.078 0.082 RESID 48 (D): CA 57.534 57.534 56.979 0.555 RESID 48 (D): CB 40.579 40.579 41.188 -0.609 RESID 48 (D): H 7.664 7.664 7.734 -0.070 RESID 49 (Y): N 120.041 120.041 119.089 0.952 RESID 49 (Y): HA 3.953 3.953 4.347 -0.394 RESID 49 (Y): C 177.558 177.558 177.944 -0.386 RESID 49 (Y): CA 60.713 60.713 60.820 -0.107 RESID 49 (Y): CB 37.613 37.613 38.315 -0.702 RESID 49 (Y): H 7.226 7.226 7.328 -0.102 RESID 50 (L): N 120.180 120.180 119.928 0.252 RESID 50 (L): HA 4.077 4.077 4.016 0.061 RESID 50 (L): C 177.830 177.830 178.748 -0.918 RESID 50 (L): CA 58.139 58.139 57.825 0.313 RESID 50 (L): CB 41.229 41.229 41.985 -0.756 RESID 50 (L): H 7.456 7.456 7.941 -0.485 RESID 51 (T): N 115.985 115.985 114.653 1.332 RESID 51 (T): HA 3.961 3.961 3.976 -0.015 RESID 51 (T): C 176.085 176.085 176.788 -0.703 RESID 51 (T): CA 66.997 66.997 67.164 -0.167 RESID 51 (T): CB 68.571 68.571 68.602 -0.031 RESID 51 (T): H 8.048 8.048 7.872 0.176 RESID 52 (E): N 121.979 121.979 120.593 1.386 RESID 52 (E): HA 4.183 4.183 4.207 -0.024 RESID 52 (E): C 178.558 178.558 178.053 0.505 RESID 52 (E): CA 60.443 60.443 58.832 1.611 RESID 52 (E): CB 28.770 28.770 29.596 -0.826 RESID 52 (E): H 7.467 7.467 7.811 -0.344 RESID 53 (A): N 123.055 123.055 122.923 0.132 RESID 53 (A): HA 4.332 4.332 4.214 0.118 RESID 53 (A): C 179.511 179.511 179.821 -0.310 RESID 53 (A): CA 55.429 55.429 55.156 0.273 RESID 53 (A): CB 17.029 17.029 18.318 -1.289 RESID 53 (A): H 8.063 8.063 7.642 0.421 RESID 54 (E): N 116.721 116.721 118.609 -1.888 RESID 54 (E): HA 3.898 3.898 4.039 -0.141 RESID 54 (E): C 180.024 180.024 179.192 0.832 RESID 54 (E): CA 60.324 60.324 59.537 0.787 RESID 54 (E): CB 28.967 28.967 29.708 -0.741 RESID 54 (E): H 8.396 8.396 8.308 0.088 RESID 55 (E): N 122.383 122.383 118.830 3.553 RESID 55 (E): HA 4.024 4.024 4.282 -0.258 RESID 55 (E): C 179.390 179.390 179.146 0.244 RESID 55 (E): CA 59.609 59.609 58.631 0.978 RESID 55 (E): CB 29.203 29.203 29.726 -0.523 RESID 55 (E): H 8.509 8.509 7.783 0.726 RESID 56 (S): N 118.392 118.392 116.011 2.381 RESID 56 (S): HA 3.806 3.806 4.293 -0.487 RESID 56 (S): C 176.327 176.327 175.864 0.463 RESID 56 (S): CA 62.239 62.239 61.868 0.371 RESID 56 (S): CB 63.549 63.549 63.132 0.417 RESID 56 (S): H 8.920 8.920 7.684 1.236 RESID 57 (L): N 122.726 122.726 122.389 0.337 RESID 57 (L): HA 4.069 4.069 4.196 -0.127 RESID 57 (L): C 178.015 178.015 177.969 0.046 RESID 57 (L): CA 58.403 58.403 57.739 0.664 RESID 57 (L): CB 40.841 40.841 42.139 -1.298 RESID 57 (L): H 7.990 7.990 7.541 0.449 RESID 58 (T): N 117.384 117.384 111.332 6.052 RESID 58 (T): HA 4.237 4.237 4.064 0.173 RESID 58 (T): C 177.853 177.853 176.608 1.245 RESID 58 (T): CA 66.700 66.700 66.113 0.587 RESID 58 (T): CB 68.472 68.472 68.841 -0.369 RESID 58 (T): H 8.036 8.036 7.653 0.383 RESID 59 (H): N 121.598 121.598 120.522 1.076 RESID 59 (H): CA 58.257 58.257 59.262 -1.005 RESID 59 (H): CB 30.241 30.241 30.226 0.015 RESID 59 (H): H 8.306 8.306 7.745 0.561 RESID 61 (E): HA 3.731 3.731 4.004 -0.273 RESID 61 (E): C 178.397 178.397 178.533 -0.136 RESID 61 (E): CA 60.559 60.559 59.595 0.964 RESID 61 (E): CB 29.474 29.474 29.416 0.058 RESID 62 (A): N 120.523 120.523 121.563 -1.040 RESID 62 (A): HA 4.206 4.206 4.127 0.079 RESID 62 (A): C 178.841 178.841 179.358 -0.517 RESID 62 (A): CA 55.461 55.461 54.844 0.617 RESID 62 (A): CB 17.776 17.776 18.145 -0.369 RESID 62 (A): H 7.727 7.727 7.413 0.314 RESID 63 (A): N 120.024 120.024 120.118 -0.094 RESID 63 (A): HA 4.182 4.182 4.042 0.140 RESID 63 (A): C 179.925 179.925 179.494 0.431 RESID 63 (A): CA 55.331 55.331 54.355 0.976 RESID 63 (A): CB 18.250 18.250 18.579 -0.329 RESID 63 (A): H 7.834 7.834 7.470 0.364 RESID 64 (V): N 119.517 119.517 118.636 0.881 RESID 64 (V): HA 3.517 3.517 3.512 0.005 RESID 64 (V): C 179.711 179.711 177.316 2.395 RESID 64 (V): CA 66.214 66.214 66.257 -0.043 RESID 64 (V): CB 31.623 31.623 31.692 -0.069 RESID 64 (V): H 8.505 8.505 7.471 1.034 RESID 65 (N): N 119.510 119.510 115.764 3.746 RESID 65 (N): HA 4.443 4.443 4.382 0.061 RESID 65 (N): C 177.042 177.042 176.748 0.294 RESID 65 (N): CA 55.956 55.956 55.998 -0.042 RESID 65 (N): CB 38.308 38.308 38.607 -0.299 RESID 65 (N): H 8.104 8.104 7.770 0.334 RESID 66 (Q): N 116.880 116.880 117.733 -0.853 RESID 66 (Q): HA 4.247 4.247 4.228 0.019 RESID 66 (Q): C 176.836 176.836 176.852 -0.016 RESID 66 (Q): CA 56.373 56.373 56.997 -0.624 RESID 66 (Q): CB 29.380 29.380 29.361 0.019 RESID 66 (Q): H 7.936 7.936 7.430 0.506 RESID 67 (G): N 108.555 108.555 106.052 2.503 RESID 67 (G): C 174.530 174.530 173.671 0.859 RESID 67 (G): CA 46.264 46.264 44.433 1.831 RESID 67 (G): H 7.878 7.878 7.916 -0.038 RESID 68 (D): N 119.205 119.205 122.304 -3.099 RESID 68 (D): HA 4.768 4.768 4.787 -0.019 RESID 68 (D): C 175.429 175.429 175.942 -0.513 RESID 68 (D): CA 52.329 52.329 54.592 -2.263 RESID 68 (D): CB 40.169 40.169 41.671 -1.502 RESID 68 (D): H 7.719 7.719 7.911 -0.192 RESID 69 (A): N 127.348 127.348 128.492 -1.144 RESID 69 (A): HA 3.926 3.926 4.129 -0.203 RESID 69 (A): C 180.433 180.433 178.914 1.519 RESID 69 (A): CA 55.674 55.674 54.749 0.925 RESID 69 (A): CB 19.046 19.046 19.010 0.036 RESID 69 (A): H 8.192 8.192 8.738 -0.546 RESID 70 (T): N 114.481 114.481 114.280 0.201 RESID 70 (T): HA 4.002 4.002 4.111 -0.109 RESID 70 (T): C 176.469 176.469 176.504 -0.035 RESID 70 (T): CA 66.005 66.005 66.209 -0.204 RESID 70 (T): CB 68.600 68.600 68.733 -0.133 RESID 70 (T): H 8.411 8.411 8.560 -0.149 RESID 71 (R): N 123.465 123.465 120.843 2.622 RESID 71 (R): HA 4.146 4.146 4.523 -0.377 RESID 71 (R): C 178.134 178.134 178.784 -0.650 RESID 71 (R): CA 58.685 58.685 58.815 -0.129 RESID 71 (R): CB 30.608 30.608 30.124 0.484 RESID 71 (R): H 7.479 7.479 8.579 -1.100 RESID 72 (V): N 118.464 118.464 120.469 -2.005 RESID 72 (V): HA 3.317 3.317 3.780 -0.463 RESID 72 (V): C 176.705 176.705 177.320 -0.615 RESID 72 (V): CA 67.074 67.074 65.938 1.136 RESID 72 (V): CB 31.990 31.990 31.834 0.156 RESID 72 (V): H 8.226 8.226 7.665 0.561 RESID 73 (A): N 118.705 118.705 122.647 -3.942 RESID 73 (A): HA 4.004 4.004 4.154 -0.150 RESID 73 (A): C 180.225 180.225 179.396 0.829 RESID 73 (A): CA 55.396 55.396 55.044 0.352 RESID 73 (A): CB 18.051 18.051 18.217 -0.166 RESID 73 (A): H 7.569 7.569 7.819 -0.250 RESID 74 (W): N 117.992 117.992 120.123 -2.131 RESID 74 (W): HA 4.290 4.290 4.404 -0.114 RESID 74 (W): C 179.152 179.152 177.500 1.652 RESID 74 (W): CA 61.147 61.147 59.637 1.510 RESID 74 (W): CB 29.408 29.408 29.201 0.207 RESID 74 (W): H 7.698 7.698 8.052 -0.354 RESID 75 (L): N 120.018 120.018 120.925 -0.907 RESID 75 (L): HA 3.802 3.802 3.521 0.281 RESID 75 (L): C 179.167 179.167 178.450 0.717 RESID 75 (L): CA 57.770 57.770 56.902 0.868 RESID 75 (L): CB 43.478 43.478 41.701 1.777 RESID 75 (L): H 8.701 8.701 7.434 1.267 RESID 76 (A): N 121.674 121.674 121.583 0.091 RESID 76 (A): HA 3.849 3.849 3.916 -0.067 RESID 76 (A): C 179.966 179.966 179.777 0.189 RESID 76 (A): CA 55.837 55.837 55.178 0.659 RESID 76 (A): CB 18.139 18.139 17.960 0.179 RESID 76 (A): H 8.918 8.918 8.024 0.894 RESID 77 (E): N 118.509 118.509 118.002 0.507 RESID 77 (E): HA 3.909 3.909 4.019 -0.110 RESID 77 (E): C 178.967 178.967 179.198 -0.231 RESID 77 (E): CA 59.363 59.363 59.250 0.113 RESID 77 (E): CB 29.436 29.436 29.576 -0.140 RESID 77 (E): H 7.495 7.495 7.981 -0.486 RESID 78 (R): N 121.040 121.040 119.581 1.459 RESID 78 (R): HA 3.796 3.796 4.029 -0.233 RESID 78 (R): C 178.108 178.108 178.606 -0.498 RESID 78 (R): CA 58.581 58.581 58.868 -0.287 RESID 78 (R): CB 29.491 29.491 30.023 -0.532 RESID 78 (R): H 7.709 7.709 7.450 0.259 RESID 79 (L): N 119.560 119.560 119.940 -0.380 RESID 79 (L): HA 4.253 4.253 4.085 0.168 RESID 79 (L): C 178.451 178.451 178.397 0.054 RESID 79 (L): CA 57.432 57.432 57.489 -0.057 RESID 79 (L): CB 41.446 41.446 42.021 -0.575 RESID 79 (L): H 8.562 8.562 8.072 0.490 RESID 80 (A): N 120.047 120.047 120.734 -0.687 RESID 80 (A): HA 3.822 3.822 4.008 -0.186 RESID 80 (A): C 179.778 179.778 179.377 0.401 RESID 80 (A): CA 56.013 56.013 54.935 1.078 RESID 80 (A): CB 17.750 17.750 18.077 -0.327 RESID 80 (A): H 8.073 8.073 7.669 0.404 RESID 81 (A): N 119.605 119.605 120.683 -1.078 RESID 81 (A): HA 4.121 4.121 4.348 -0.227 RESID 81 (A): C 180.969 180.969 179.717 1.252 RESID 81 (A): CA 55.027 55.027 54.368 0.659 RESID 81 (A): CB 18.265 18.265 18.609 -0.344 RESID 81 (A): H 7.517 7.517 7.569 -0.052 RESID 82 (Q): N 120.268 120.268 117.586 2.682 RESID 82 (Q): HA 3.577 3.577 4.024 -0.447 RESID 82 (Q): C 178.713 178.713 178.403 0.310 RESID 82 (Q): CA 59.724 59.724 58.516 1.208 RESID 82 (Q): CB 28.109 28.109 28.801 -0.692 RESID 82 (Q): H 8.290 8.290 7.619 0.671 RESID 83 (I): N 118.450 118.450 120.947 -2.497 RESID 83 (I): HA 3.541 3.541 3.620 -0.079 RESID 83 (I): C 177.811 177.811 177.867 -0.056 RESID 83 (I): CA 65.755 65.755 65.295 0.460 RESID 83 (I): CB 38.379 38.379 37.831 0.548 RESID 83 (I): H 8.779 8.779 7.569 1.210 RESID 84 (E): N 118.709 118.709 118.990 -0.281 RESID 84 (E): HA 3.953 3.953 4.001 -0.048 RESID 84 (E): C 178.940 178.940 179.113 -0.173 RESID 84 (E): CA 59.557 59.557 59.319 0.238 RESID 84 (E): CB 29.321 29.321 29.178 0.143 RESID 84 (E): H 7.885 7.885 7.710 0.175 RESID 85 (A): N 120.392 120.392 121.746 -1.354 RESID 85 (A): HA 4.156 4.156 4.170 -0.014 RESID 85 (A): C 181.291 181.291 179.527 1.764 RESID 85 (A): CA 55.262 55.262 54.669 0.593 RESID 85 (A): CB 18.839 18.839 18.894 -0.055 RESID 85 (A): H 8.013 8.013 7.555 0.458 RESID 86 (L): N 118.589 118.589 118.445 0.144 RESID 86 (L): HA 4.051 4.051 4.167 -0.116 RESID 86 (L): C 178.323 178.323 179.299 -0.976 RESID 86 (L): CA 58.121 58.121 57.767 0.354 RESID 86 (L): CB 42.757 42.757 42.024 0.733 RESID 86 (L): H 8.266 8.266 8.051 0.215 RESID 87 (Q): N 119.915 119.915 118.020 1.895 RESID 87 (Q): HA 3.716 3.716 3.982 -0.266 RESID 87 (Q): C 178.971 178.971 178.544 0.427 RESID 87 (Q): CA 59.810 59.810 59.253 0.557 RESID 87 (Q): CB 28.316 28.316 28.655 -0.339 RESID 87 (Q): H 8.933 8.933 7.871 1.062 RESID 88 (R): N 118.312 118.312 119.303 -0.991 RESID 88 (R): HA 4.058 4.058 4.158 -0.100 RESID 88 (R): C 179.306 179.306 178.666 0.640 RESID 88 (R): CA 59.434 59.434 59.052 0.382 RESID 88 (R): CB 30.288 30.288 30.433 -0.145 RESID 88 (R): H 7.975 7.975 7.715 0.260 RESID 89 (E): N 119.678 119.678 119.194 0.484 RESID 89 (E): HA 4.180 4.180 4.220 -0.040 RESID 89 (E): C 178.781 178.781 177.884 0.897 RESID 89 (E): CA 58.180 58.180 58.639 -0.459 RESID 89 (E): CB 29.526 29.526 29.728 -0.202 RESID 89 (E): H 7.729 7.729 7.669 0.060 RESID 90 (A): N 121.010 121.010 120.682 0.328 RESID 90 (A): HA 3.918 3.918 4.242 -0.324 RESID 90 (A): C 177.601 177.601 178.759 -1.158 RESID 90 (A): CA 54.499 54.499 54.487 0.012 RESID 90 (A): CB 18.320 18.320 18.755 -0.435 RESID 90 (A): H 8.294 8.294 7.675 0.619 RESID 91 (A): N 119.888 119.888 120.283 -0.395 RESID 91 (A): HA 4.167 4.167 4.217 -0.050 RESID 91 (A): C 179.459 179.459 179.134 0.325 RESID 91 (A): CA 54.453 54.453 54.577 -0.124 RESID 91 (A): CB 18.452 18.452 18.668 -0.216 RESID 91 (A): H 7.809 7.809 7.683 0.126 RESID 92 (T): N 112.361 112.361 111.282 1.079 RESID 92 (T): HA 4.079 4.079 4.150 -0.071 RESID 92 (T): C 175.581 175.581 176.070 -0.489 RESID 92 (T): CA 64.462 64.462 64.522 -0.060 RESID 92 (T): CB 69.311 69.311 68.378 0.933 RESID 92 (T): H 7.746 7.746 7.660 0.086 RESID 93 (A): N 124.435 124.435 123.434 1.001 RESID 93 (A): HA 4.160 4.160 4.390 -0.230 RESID 93 (A): C 178.916 178.916 178.672 0.244 RESID 93 (A): CA 54.192 54.192 54.491 -0.299 RESID 93 (A): CB 19.195 19.195 18.187 1.008 RESID 93 (A): H 8.014 8.014 7.610 0.404 RESID 94 (T): N 111.825 111.825 111.486 0.339 RESID 94 (T): HA 4.081 4.081 3.830 0.251 RESID 94 (T): C 175.073 175.073 175.570 -0.497 RESID 94 (T): CA 63.792 63.792 64.240 -0.448 RESID 94 (T): CB 69.500 69.500 68.132 1.368 RESID 94 (T): H 7.831 7.831 7.625 0.206 RESID 95 (L): N 122.996 122.996 121.273 1.723 RESID 95 (L): HA 4.220 4.220 4.301 -0.081 RESID 95 (L): C 177.650 177.650 177.973 -0.323 RESID 95 (L): CA 56.214 56.214 56.562 -0.348 RESID 95 (L): CB 42.163 42.163 41.934 0.230 RESID 95 (L): H 7.725 7.725 7.282 0.443 RESID 96 (R): N 119.935 119.935 117.259 2.676 RESID 96 (R): CA 56.498 56.498 58.862 -2.364 RESID 96 (R): CB 30.354 30.354 30.485 -0.131 RESID 96 (R): H 7.986 7.986 7.819 0.167 RESID 97 (R): HA 4.214 4.214 4.249 -0.035 RESID 97 (R): C 176.534 176.534 178.003 -1.469 RESID 97 (R): CA 57.993 57.993 58.022 -0.029 RESID 97 (R): CB 30.462 30.462 29.667 0.795 RESID 98 (H): N 120.885 120.885 118.427 2.458 RESID 98 (H): HA 4.531 4.531 3.884 0.647 RESID 98 (H): C 175.616 175.616 176.316 -0.700 RESID 98 (H): CA 56.712 56.712 58.923 -2.211 RESID 98 (H): CB 30.436 30.436 29.499 0.937 RESID 98 (H): H 7.985 7.985 7.932 0.053 RESID 99 (E): N 121.579 121.579 118.889 2.690 RESID 99 (E): HA 4.170 4.170 4.199 -0.029 RESID 99 (E): C 176.359 176.359 177.418 -1.059 RESID 99 (E): CA 57.113 57.113 58.483 -1.370 RESID 99 (E): CB 30.204 30.204 30.082 0.122 RESID 99 (E): H 8.333 8.333 8.571 -0.238 RESID 100 (N): N 118.944 118.944 114.664 4.280 RESID 100 (N): HA 4.622 4.622 4.823 -0.201 RESID 100 (N): C 175.239 175.239 176.114 -0.875 RESID 100 (N): CA 53.455 53.455 53.853 -0.398 RESID 100 (N): CB 38.866 38.866 39.262 -0.396 RESID 100 (N): H 8.394 8.394 8.476 -0.082 RESID 101 (A): N 123.286 123.286 123.187 0.099 RESID 101 (A): HA 4.161 4.161 4.447 -0.286 RESID 101 (A): C 177.232 177.232 178.267 -1.035 RESID 101 (A): CA 53.210 53.210 53.160 0.050 RESID 101 (A): CB 19.177 19.177 18.789 0.388 RESID 101 (A): H 8.063 8.063 7.759 0.304 RESID 102 (H): N 116.894 116.894 119.477 -2.583 RESID 102 (H): HA 4.556 4.556 4.119 0.437 RESID 102 (H): C 178.255 178.255 176.784 1.471 RESID 102 (H): CA 58.376 58.376 59.237 -0.861 RESID 102 (H): CB 30.152 30.152 29.595 0.557 RESID 102 (H): H 8.200 8.200 8.033 0.167 RESID 103 (L): N 124.186 124.186 117.647 6.539 RESID 103 (L): HA 4.090 4.090 4.289 -0.199 RESID 103 (L): CA 58.459 58.459 59.032 -0.574 RESID 103 (L): CB 41.211 41.211 40.277 0.934 RESID 103 (L): H 8.661 8.661 8.541 0.120 RESID 104 (P): HA 4.309 4.309 4.492 -0.183 RESID 104 (P): C 177.863 177.863 177.528 0.335 RESID 104 (P): CA 64.059 64.059 63.502 0.557 RESID 104 (P): CB 31.861 31.861 31.240 0.621 RESID 105 (G): N 108.757 108.757 106.987 1.770 RESID 105 (G): C 175.315 175.315 174.430 0.885 RESID 105 (G): CA 46.047 46.047 45.425 0.622 RESID 105 (G): H 8.699 8.699 7.781 0.918 RESID 106 (G): N 108.954 108.954 108.104 0.850 RESID 106 (G): CA 46.566 46.566 44.967 1.599 RESID 106 (G): H 8.267 8.267 7.622 0.645 RESID 108 (L): HA 4.004 4.004 4.143 -0.139 RESID 108 (L): C 178.535 178.535 178.656 -0.121 RESID 108 (L): CA 57.940 57.940 57.637 0.303 RESID 108 (L): CB 42.040 42.040 41.177 0.863 RESID 109 (H): N 117.872 117.872 118.618 -0.746 RESID 109 (H): HA 4.074 4.074 4.282 -0.208 RESID 109 (H): C 178.079 178.079 177.020 1.059 RESID 109 (H): CA 60.604 60.604 60.374 0.230 RESID 109 (H): CB 30.100 30.100 29.786 0.314 RESID 109 (H): H 8.122 8.122 8.313 -0.191 RESID 110 (A): N 122.573 122.573 121.083 1.490 RESID 110 (A): HA 4.144 4.144 4.323 -0.179 RESID 110 (A): C 179.952 179.952 179.771 0.181 RESID 110 (A): CA 54.979 54.979 54.912 0.067 RESID 110 (A): CB 17.982 17.982 18.746 -0.764 RESID 110 (A): H 7.850 7.850 8.486 -0.636 RESID 111 (R): N 119.357 119.357 118.670 0.687 RESID 111 (R): HA 3.888 3.888 3.889 -0.001 RESID 111 (R): C 177.596 177.596 178.721 -1.125 RESID 111 (R): CA 58.417 58.417 58.473 -0.056 RESID 111 (R): CB 30.090 30.090 29.847 0.243 RESID 111 (R): H 7.904 7.904 7.562 0.342 RESID 112 (L): N 119.046 119.046 119.013 0.033 RESID 112 (L): HA 4.013 4.013 3.973 0.040 RESID 112 (L): C 178.001 178.001 179.059 -1.058 RESID 112 (L): CA 58.597 58.597 58.335 0.262 RESID 112 (L): CB 41.529 41.529 41.905 -0.376 RESID 112 (L): H 8.174 8.174 8.147 0.027 RESID 113 (A): N 119.436 119.436 118.942 0.494 RESID 113 (A): CA 55.060 55.060 54.745 0.315 RESID 113 (A): CB 17.887 17.887 18.753 -0.866 RESID 113 (A): H 7.676 7.676 8.036 -0.360 RESID 121 (R): HA 4.077 4.077 4.122 -0.045 RESID 121 (R): C 179.291 179.291 178.582 0.709 RESID 121 (R): CA 59.527 59.527 58.783 0.744 RESID 121 (R): CB 30.210 30.210 30.078 0.132 RESID 122 (L): N 121.026 121.026 119.738 1.288 RESID 122 (L): HA 3.966 3.966 4.096 -0.130 RESID 122 (L): C 179.517 179.517 179.225 0.292 RESID 122 (L): CA 58.000 58.000 57.731 0.269 RESID 122 (L): CB 42.883 42.883 41.868 1.015 RESID 122 (L): H 8.661 8.661 7.570 1.091 RESID 123 (L): N 119.671 119.671 119.091 0.580 RESID 123 (L): HA 3.901 3.901 4.022 -0.121 RESID 123 (L): C 179.233 179.233 178.322 0.911 RESID 123 (L): CA 58.229 58.229 57.387 0.842 RESID 123 (L): CB 42.000 42.000 41.775 0.225 RESID 123 (L): H 8.579 8.579 7.720 0.859 RESID 124 (A): N 121.750 121.750 122.408 -0.658 RESID 124 (A): HA 4.178 4.178 3.995 0.183 RESID 124 (A): C 181.255 181.255 179.579 1.676 RESID 124 (A): CA 55.338 55.338 55.018 0.320 RESID 124 (A): CB 17.837 17.837 18.036 -0.199 RESID 124 (A): H 7.780 7.780 7.487 0.293 RESID 125 (M): N 118.687 118.687 117.081 1.606 RESID 125 (M): HA 4.127 4.127 4.041 0.086 RESID 125 (M): C 178.615 178.615 178.663 -0.048 RESID 125 (M): CA 59.278 59.278 59.316 -0.038 RESID 125 (M): CB 34.085 34.085 32.575 1.510 RESID 125 (M): H 8.104 8.104 7.799 0.305 RESID 126 (K): N 121.762 121.762 118.137 3.625 RESID 126 (K): HA 3.700 3.700 3.946 -0.246 RESID 126 (K): C 177.479 177.479 178.990 -1.511 RESID 126 (K): CA 60.775 60.775 59.759 1.016 RESID 126 (K): CB 32.952 32.952 32.103 0.849 RESID 126 (K): H 8.824 8.824 7.640 1.184 RESID 127 (N): N 117.520 117.520 117.887 -0.367 RESID 127 (N): CA 56.627 56.627 56.338 0.289 RESID 127 (N): CB 38.716 38.716 38.832 -0.116 RESID 127 (N): H 8.578 8.578 7.838 0.740 RESID 130 (E): C 179.911 179.911 178.985 0.926 RESID 130 (E): CA 60.226 60.226 59.135 1.091 RESID 131 (Q): N 120.204 120.204 118.134 2.070 RESID 131 (Q): HA 4.075 4.075 4.082 -0.007 RESID 131 (Q): C 178.766 178.766 178.822 -0.056 RESID 131 (Q): CA 59.058 59.058 58.763 0.295 RESID 131 (Q): CB 28.111 28.111 28.731 -0.620 RESID 131 (Q): H 7.990 7.990 7.724 0.266 RESID 132 (R): N 118.672 118.672 117.695 0.977 RESID 132 (R): CA 58.869 58.869 58.700 0.169 RESID 132 (R): CB 30.943 30.943 30.415 0.528 RESID 132 (R): H 7.697 7.697 7.507 0.190 RESID 134 (A): HA 3.900 3.900 3.979 -0.079 RESID 134 (A): C 178.828 178.828 179.389 -0.561 RESID 134 (A): CA 54.432 54.432 55.408 -0.976 RESID 134 (A): CB 18.043 18.043 18.048 -0.005 RESID 135 (E): N 115.151 115.151 117.019 -1.868 RESID 135 (E): HA 4.027 4.027 4.225 -0.198 RESID 135 (E): C 177.360 177.360 178.117 -0.757 RESID 135 (E): CA 58.338 58.338 58.309 0.030 RESID 135 (E): CB 30.388 30.388 29.777 0.611 RESID 135 (E): H 7.148 7.148 8.199 -1.051 RESID 136 (R): N 116.876 116.876 118.552 -1.676 RESID 136 (R): HA 4.219 4.219 4.333 -0.114 RESID 136 (R): C 175.302 175.302 176.991 -1.689 RESID 136 (R): CA 56.057 56.057 56.265 -0.208 RESID 136 (R): CB 31.929 31.929 31.165 0.764 RESID 136 (R): H 7.712 7.712 7.368 0.344 RESID 137 (H): N 120.683 120.683 116.472 4.211 RESID 137 (H): HA 3.452 3.452 4.348 -0.896 RESID 137 (H): C 174.329 174.329 174.474 -0.145 RESID 137 (H): CA 55.542 55.542 57.833 -2.291 RESID 137 (H): CB 26.790 26.790 28.118 -1.328 RESID 137 (H): H 8.557 8.557 8.142 0.415 RESID 138 (D): N 121.628 121.628 119.336 2.292 RESID 138 (D): HA 4.950 4.950 5.029 -0.079 RESID 138 (D): CA 52.035 52.035 52.634 -0.599 RESID 138 (D): CB 43.368 43.368 42.577 0.791 RESID 138 (D): H 7.174 7.174 8.013 -0.839 RESID 139 (P): HA 4.510 4.510 4.223 0.287 RESID 139 (P): C 179.265 179.265 177.424 1.841 RESID 139 (P): CA 64.951 64.951 64.631 0.320 RESID 139 (P): CB 32.417 32.417 31.680 0.737 RESID 140 (Q): N 118.823 118.823 116.476 2.347 RESID 140 (Q): HA 4.088 4.088 4.088 -0.000 RESID 140 (Q): C 179.061 179.061 177.649 1.412 RESID 140 (Q): CA 58.815 58.815 57.966 0.849 RESID 140 (Q): CB 27.887 27.887 27.402 0.485 RESID 140 (Q): H 8.669 8.669 8.453 0.216 RESID 141 (L): N 120.109 120.109 116.778 3.331 RESID 141 (L): HA 4.151 4.151 4.168 -0.017 RESID 141 (L): C 178.743 178.743 178.097 0.646 RESID 141 (L): CA 57.359 57.359 57.017 0.342 RESID 141 (L): CB 42.759 42.759 40.802 1.957 RESID 141 (L): H 7.661 7.661 7.362 0.299 RESID 142 (A): N 120.460 120.460 122.371 -1.911 RESID 142 (A): HA 3.613 3.613 4.049 -0.436 RESID 142 (A): C 180.268 180.268 179.561 0.707 RESID 142 (A): CA 55.433 55.433 54.758 0.675 RESID 142 (A): CB 17.591 17.591 18.494 -0.903 RESID 142 (A): H 7.437 7.437 7.567 -0.130 RESID 143 (R): N 117.259 117.259 118.321 -1.062 RESID 143 (R): CA 59.331 59.331 59.643 -0.312 RESID 143 (R): H 7.534 7.534 7.716 -0.182 RESID 144 (E): C 179.443 179.443 179.032 0.411 RESID 144 (E): CA 59.745 59.745 59.006 0.739 RESID 144 (E): H 7.810 7.810 7.497 0.313 RESID 145 (I): N 121.035 121.035 119.458 1.577 RESID 145 (I): HA 3.410 3.410 3.639 -0.229 RESID 145 (I): C 177.819 177.819 177.896 -0.077 RESID 145 (I): CA 66.770 66.770 65.545 1.225 RESID 145 (I): CB 38.000 38.000 37.996 0.004 RESID 145 (I): H 8.316 8.316 8.088 0.228 RESID 146 (T): N 116.220 116.220 115.964 0.256 RESID 146 (T): HA 3.983 3.983 3.920 0.063 RESID 146 (T): C 176.625 176.625 176.181 0.444 RESID 146 (T): CA 66.794 66.794 67.188 -0.394 RESID 146 (T): CB 68.784 68.784 68.672 0.112 RESID 146 (T): H 7.952 7.952 7.494 0.458 RESID 147 (A): N 123.814 123.814 124.108 -0.294 RESID 147 (A): CA 55.152 55.152 54.996 0.156 RESID 147 (A): CB 18.042 18.042 18.189 -0.147 RESID 147 (A): H 7.770 7.770 7.468 0.302 RESID 149 (D): HA 4.467 4.467 4.369 0.098 RESID 149 (D): C 179.324 179.324 178.572 0.752 RESID 149 (D): CA 56.626 56.626 58.434 -1.808 RESID 149 (D): CB 40.891 40.891 40.800 0.091 RESID 150 (E): N 120.914 120.914 119.759 1.155 RESID 150 (E): HA 4.071 4.071 4.121 -0.050 RESID 150 (E): C 179.556 179.556 178.975 0.581 RESID 150 (E): CA 59.908 59.908 58.916 0.992 RESID 150 (E): CB 29.215 29.215 29.777 -0.562 RESID 150 (E): H 7.982 7.982 7.621 0.361 RESID 151 (R): N 119.607 119.607 119.212 0.395 RESID 151 (R): HA 3.935 3.935 4.139 -0.204 RESID 151 (R): C 179.660 179.660 178.873 0.787 RESID 151 (R): CA 59.742 59.742 58.281 1.461 RESID 151 (R): CB 30.972 30.972 29.977 0.995 RESID 151 (R): H 7.841 7.841 7.587 0.254 RESID 152 (L): N 123.664 123.664 120.095 3.569 RESID 152 (L): HA 3.856 3.856 4.258 -0.402 RESID 152 (L): C 178.669 178.669 178.464 0.205 RESID 152 (L): CA 58.514 58.514 58.222 0.292 RESID 152 (L): CB 42.154 42.154 41.908 0.245 RESID 152 (L): H 8.990 8.990 7.859 1.131 RESID 153 (T): N 118.182 118.182 113.170 5.012 RESID 153 (T): HA 3.820 3.820 4.168 -0.348 RESID 153 (T): C 177.109 177.109 176.527 0.582 RESID 153 (T): CA 67.143 67.143 65.805 1.338 RESID 153 (T): CB 68.466 68.466 68.374 0.092 RESID 153 (T): H 8.466 8.466 7.622 0.844 RESID 154 (R): N 121.725 121.725 122.138 -0.413 RESID 154 (R): HA 4.039 4.039 4.186 -0.147 RESID 154 (R): C 178.900 178.900 178.728 0.172 RESID 154 (R): CA 59.984 59.984 59.605 0.380 RESID 154 (R): H 7.819 7.819 8.365 -0.546 RESID 155 (C): N 121.649 121.649 116.470 5.179 RESID 155 (C): HA 4.081 4.081 4.278 -0.197 RESID 155 (C): C 176.250 176.250 176.375 -0.125 RESID 155 (C): CA 62.185 62.185 61.675 0.510 RESID 155 (C): CB 26.681 26.681 28.064 -1.383 RESID 155 (C): H 8.348 8.348 8.219 0.129 RESID 156 (R): N 119.140 119.140 121.315 -2.175 RESID 156 (R): HA 3.909 3.909 4.054 -0.145 RESID 156 (R): C 179.713 179.713 178.138 1.575 RESID 156 (R): CA 60.642 60.642 59.841 0.801 RESID 156 (R): CB 29.554 29.554 30.198 -0.644 RESID 156 (R): H 8.750 8.750 7.757 0.993 RESID 157 (T): N 118.686 118.686 115.781 2.905 RESID 157 (T): HA 4.212 4.212 4.051 0.161 RESID 157 (T): C 175.633 175.633 176.022 -0.389 RESID 157 (T): CA 66.644 66.644 67.025 -0.381 RESID 157 (T): CB 68.616 68.616 68.560 0.056 RESID 157 (T): H 8.262 8.262 7.593 0.669 RESID 158 (A): N 125.837 125.837 124.063 1.774 RESID 158 (A): C 181.302 181.302 179.541 1.761 RESID 158 (A): CA 55.429 55.429 54.845 0.584 RESID 158 (A): CB 16.778 16.778 18.262 -1.484 RESID 158 (A): H 7.578 7.578 7.462 0.116 RESID 159 (I): N 122.301 122.301 119.295 3.006 RESID 159 (I): HA 3.384 3.384 3.802 -0.418 RESID 159 (I): C 176.987 176.987 178.074 -1.087 RESID 159 (I): CA 66.971 66.971 64.761 2.210 RESID 159 (I): H 8.488 8.488 7.885 0.603 RESID 160 (A): N 122.204 122.204 122.728 -0.524 RESID 160 (A): CA 55.284 55.284 54.792 0.492 RESID 160 (A): CB 17.952 17.952 18.540 -0.588 RESID 160 (A): H 7.918 7.918 7.807 0.111 RESID 164 (R): HA 4.101 4.101 4.084 0.017 RESID 164 (R): C 178.642 178.642 178.630 0.012 RESID 164 (R): CA 58.824 58.824 59.159 -0.335 RESID 164 (R): CB 30.200 30.200 30.087 0.113 RESID 164 (R): H 7.960 7.960 7.793 0.167 RESID 165 (A): N 122.080 122.080 121.398 0.682 RESID 165 (A): HA 4.117 4.117 4.194 -0.077 RESID 165 (A): C 180.031 180.031 179.006 1.025 RESID 165 (A): CA 54.751 54.751 54.468 0.283 RESID 165 (A): CB 18.680 18.680 18.318 0.362 RESID 165 (A): H 7.642 7.642 7.526 0.116 RESID 166 (L): N 118.952 118.952 117.603 1.349 RESID 166 (L): CA 57.102 57.102 56.919 0.183 RESID 166 (L): CB 42.559 42.559 42.473 0.086 RESID 166 (L): H 7.997 7.997 7.505 0.492 RESID 167 (E): HA 4.037 4.037 4.048 -0.011 RESID 167 (E): C 177.524 177.524 178.834 -1.310 RESID 167 (E): CA 58.378 58.378 58.561 -0.183 RESID 167 (E): CB 29.797 29.797 29.689 0.108 RESID 168 (R): N 117.043 117.043 119.602 -2.559 RESID 168 (R): HA 4.228 4.228 4.080 0.148 RESID 168 (R): C 176.836 176.836 176.654 0.182 RESID 168 (R): CA 57.002 57.002 58.829 -1.827 RESID 168 (R): CB 30.553 30.553 30.374 0.179 RESID 168 (R): H 7.561 7.561 7.730 -0.169 RESID 169 (I): N 118.035 118.035 113.778 4.257 RESID 169 (I): HA 4.218 4.218 4.346 -0.128 RESID 169 (I): C 176.330 176.330 176.709 -0.379 RESID 169 (I): CA 61.797 61.797 59.841 1.956 RESID 169 (I): CB 38.625 38.625 38.632 -0.007 RESID 169 (I): H 7.581 7.581 7.359 0.222 RESID 170 (T): N 116.777 116.777 115.789 0.988 RESID 170 (T): HA 4.284 4.284 4.375 -0.091 RESID 170 (T): C 173.561 173.561 174.743 -1.182 RESID 170 (T): CA 62.181 62.181 63.288 -1.107 RESID 170 (T): CB 69.953 69.953 68.641 1.312 RESID 170 (T): H 7.915 7.915 8.413 -0.498 N HA C CA CB H RESID 5 (L): -3.415 ----- ----- 0.546 -1.051 -0.568 RESID 6 (L): ----- ----- -0.519 0.221 0.294 ----- RESID 7 (L): -1.189 -0.133 -0.918 0.540 0.347 -0.168 RESID 8 (Q): -0.619 -0.163 0.280 -0.341 -0.360 -0.895 RESID 9 (S): -2.825 -0.020 -2.996 -1.131 -0.038 0.450 RESID 10 (L): -0.632 ----- -1.293 0.279 -0.341 -0.136 RESID 11 (K): 1.395 -0.153 0.680 1.653 0.456 0.692 RESID 12 (T): 0.069 -0.102 0.669 0.473 0.670 0.244 RESID 13 (R): 0.950 0.060 0.776 0.310 1.409 0.228 RESID 14 (V): 1.489 -0.247 -0.060 2.547 0.395 1.246 RESID 15 (A): 1.372 0.474 0.527 1.125 -0.431 0.381 RESID 16 (A): -0.235 -0.267 -2.158 0.085 -0.461 -0.084 RESID 17 (L): 2.305 0.090 -0.379 -0.075 1.148 0.354 RESID 18 (H): 0.052 -0.088 0.726 1.434 -1.537 0.678 RESID 19 (T): 3.002 -0.258 -0.441 1.084 -0.350 -0.007 RESID 20 (L): 0.983 -0.204 0.735 1.263 1.494 -0.297 RESID 21 (I): -3.280 -0.181 -1.178 -0.614 -1.580 1.047 RESID 22 (G): 0.070 ----- ----- 1.063 ----- -0.589 RESID 23 (P): ----- 0.140 0.429 0.323 0.747 ----- RESID 24 (L): 0.369 0.092 0.617 -0.318 1.094 0.485 RESID 25 (A): 0.176 -0.352 -0.029 0.237 0.452 0.270 RESID 26 (S): -1.152 -0.384 -0.346 -0.662 -0.460 -0.176 RESID 27 (Q): 1.774 ----- ----- 1.981 -0.669 -0.096 RESID 30 (F): ----- -0.111 -0.162 -2.431 2.787 ----- RESID 31 (S): -0.776 ----- ----- 2.368 -1.881 1.880 RESID 32 (P): ----- -0.058 -0.274 0.388 -0.041 ----- RESID 33 (R): -2.757 -0.166 0.940 -0.064 0.091 -0.301 RESID 34 (F): -0.100 -0.016 0.180 0.173 0.267 -0.304 RESID 35 (D): -0.067 -0.434 -0.763 -0.448 -1.895 -1.032 RESID 36 (R): 1.149 -0.958 -0.258 0.661 -0.471 -0.834 RESID 37 (Q): -2.107 0.003 -0.174 -0.444 -0.921 0.099 RESID 38 (L): -0.320 -0.510 -1.472 0.053 0.691 -0.679 RESID 39 (F): -2.882 -0.087 -0.397 -0.388 -0.009 0.298 RESID 40 (A): 1.508 -0.405 4.326 1.782 -0.184 2.699 RESID 41 (C): -0.803 -0.474 0.304 0.901 -1.821 0.888 RESID 42 (R): -2.179 0.001 1.104 -0.360 -0.660 -0.278 RESID 43 (G): -0.742 ----- 0.428 0.403 ----- -0.202 RESID 44 (A): -2.696 -0.107 1.257 -0.003 1.037 0.136 RESID 45 (R): -6.097 0.134 1.629 -1.647 -1.306 -0.162 RESID 46 (L): -0.574 -0.320 1.353 2.073 -0.689 0.354 RESID 47 (G): -3.124 ----- 0.276 -0.181 ----- 0.631 RESID 48 (D): 0.112 -0.166 0.082 0.555 -0.609 -0.070 RESID 49 (Y): 0.952 -0.394 -0.386 -0.107 -0.702 -0.102 RESID 50 (L): 0.252 0.061 -0.918 0.313 -0.756 -0.485 RESID 51 (T): 1.332 -0.015 -0.703 -0.167 -0.031 0.176 RESID 52 (E): 1.386 -0.024 0.505 1.611 -0.826 -0.344 RESID 53 (A): 0.132 0.118 -0.310 0.273 -1.289 0.421 RESID 54 (E): -1.888 -0.141 0.832 0.787 -0.741 0.088 RESID 55 (E): 3.553 -0.258 0.244 0.978 -0.523 0.726 RESID 56 (S): 2.381 -0.487 0.463 0.371 0.417 1.236 RESID 57 (L): 0.337 -0.127 0.046 0.664 -1.298 0.449 RESID 58 (T): 6.052 0.173 1.245 0.587 -0.369 0.383 RESID 59 (H): 1.076 ----- ----- -1.005 0.015 0.561 RESID 61 (E): ----- -0.273 -0.136 0.964 0.058 ----- RESID 62 (A): -1.040 0.079 -0.517 0.617 -0.369 0.314 RESID 63 (A): -0.094 0.140 0.431 0.976 -0.329 0.364 RESID 64 (V): 0.881 0.005 2.395 -0.043 -0.069 1.034 RESID 65 (N): 3.746 0.061 0.294 -0.042 -0.299 0.334 RESID 66 (Q): -0.853 0.019 -0.016 -0.624 0.019 0.506 RESID 67 (G): 2.503 ----- 0.859 1.831 ----- -0.038 RESID 68 (D): -3.099 -0.019 -0.513 -2.263 -1.502 -0.192 RESID 69 (A): -1.144 -0.203 1.519 0.925 0.036 -0.546 RESID 70 (T): 0.201 -0.109 -0.035 -0.204 -0.133 -0.149 RESID 71 (R): 2.622 -0.377 -0.650 -0.129 0.484 -1.100 RESID 72 (V): -2.005 -0.463 -0.615 1.136 0.156 0.561 RESID 73 (A): -3.942 -0.150 0.829 0.352 -0.166 -0.250 RESID 74 (W): -2.131 -0.114 1.652 1.510 0.207 -0.354 RESID 75 (L): -0.907 0.281 0.717 0.868 1.777 1.267 RESID 76 (A): 0.091 -0.067 0.189 0.659 0.179 0.894 RESID 77 (E): 0.507 -0.110 -0.231 0.113 -0.140 -0.486 RESID 78 (R): 1.459 -0.233 -0.498 -0.287 -0.532 0.259 RESID 79 (L): -0.380 0.168 0.054 -0.057 -0.575 0.490 RESID 80 (A): -0.687 -0.186 0.401 1.078 -0.327 0.404 RESID 81 (A): -1.078 -0.227 1.252 0.659 -0.344 -0.052 RESID 82 (Q): 2.682 -0.447 0.310 1.208 -0.692 0.671 RESID 83 (I): -2.497 -0.079 -0.056 0.460 0.548 1.210 RESID 84 (E): -0.281 -0.048 -0.173 0.238 0.143 0.175 RESID 85 (A): -1.354 -0.014 1.764 0.593 -0.055 0.458 RESID 86 (L): 0.144 -0.116 -0.976 0.354 0.733 0.215 RESID 87 (Q): 1.895 -0.266 0.427 0.557 -0.339 1.062 RESID 88 (R): -0.991 -0.100 0.640 0.382 -0.145 0.260 RESID 89 (E): 0.484 -0.040 0.897 -0.459 -0.202 0.060 RESID 90 (A): 0.328 -0.324 -1.158 0.012 -0.435 0.619 RESID 91 (A): -0.395 -0.050 0.325 -0.124 -0.216 0.126 RESID 92 (T): 1.079 -0.071 -0.489 -0.060 0.933 0.086 RESID 93 (A): 1.001 -0.230 0.244 -0.299 1.008 0.404 RESID 94 (T): 0.339 0.251 -0.497 -0.448 1.368 0.206 RESID 95 (L): 1.723 -0.081 -0.323 -0.348 0.230 0.443 RESID 96 (R): 2.676 ----- ----- -2.364 -0.131 0.167 RESID 97 (R): ----- -0.035 -1.469 -0.029 0.795 ----- RESID 98 (H): 2.458 0.647 -0.700 -2.211 0.937 0.053 RESID 99 (E): 2.690 -0.029 -1.059 -1.370 0.122 -0.238 RESID 100 (N): 4.280 -0.201 -0.875 -0.398 -0.396 -0.082 RESID 101 (A): 0.099 -0.286 -1.035 0.050 0.388 0.304 RESID 102 (H): -2.583 0.437 1.471 -0.861 0.557 0.167 RESID 103 (L): 6.539 -0.199 ----- -0.574 0.934 0.120 RESID 104 (P): ----- -0.183 0.335 0.557 0.621 ----- RESID 105 (G): 1.770 ----- 0.885 0.622 ----- 0.918 RESID 106 (G): 0.850 ----- ----- 1.599 ----- 0.645 RESID 108 (L): ----- -0.139 -0.121 0.303 0.863 ----- RESID 109 (H): -0.746 -0.208 1.059 0.230 0.314 -0.191 RESID 110 (A): 1.490 -0.179 0.181 0.067 -0.764 -0.636 RESID 111 (R): 0.687 -0.001 -1.125 -0.056 0.243 0.342 RESID 112 (L): 0.033 0.040 -1.058 0.262 -0.376 0.027 RESID 113 (A): 0.494 ----- ----- 0.315 -0.866 -0.360 RESID 121 (R): ----- -0.045 0.709 0.744 0.132 ----- RESID 122 (L): 1.288 -0.130 0.292 0.269 1.015 1.091 RESID 123 (L): 0.580 -0.121 0.911 0.842 0.225 0.859 RESID 124 (A): -0.658 0.183 1.676 0.320 -0.199 0.293 RESID 125 (M): 1.606 0.086 -0.048 -0.038 1.510 0.305 RESID 126 (K): 3.625 -0.246 -1.511 1.016 0.849 1.184 RESID 127 (N): -0.367 ----- ----- 0.289 -0.116 0.740 RESID 130 (E): ----- ----- 0.926 1.091 ----- ----- RESID 131 (Q): 2.070 -0.007 -0.056 0.295 -0.620 0.266 RESID 132 (R): 0.977 ----- ----- 0.169 0.528 0.190 RESID 134 (A): ----- -0.079 -0.561 -0.976 -0.005 ----- RESID 135 (E): -1.868 -0.198 -0.757 0.030 0.611 -1.051 RESID 136 (R): -1.676 -0.114 -1.689 -0.208 0.764 0.344 RESID 137 (H): 4.211 -0.896 -0.145 -2.291 -1.328 0.415 RESID 138 (D): 2.292 -0.079 ----- -0.599 0.791 -0.839 RESID 139 (P): ----- 0.287 1.841 0.320 0.737 ----- RESID 140 (Q): 2.347 -0.000 1.412 0.849 0.485 0.216 RESID 141 (L): 3.331 -0.017 0.646 0.342 1.957 0.299 RESID 142 (A): -1.911 -0.436 0.707 0.675 -0.903 -0.130 RESID 143 (R): -1.062 ----- ----- -0.312 ----- -0.182 RESID 144 (E): ----- ----- 0.411 0.739 ----- 0.313 RESID 145 (I): 1.577 -0.229 -0.077 1.225 0.004 0.228 RESID 146 (T): 0.256 0.063 0.444 -0.394 0.112 0.458 RESID 147 (A): -0.294 ----- ----- 0.156 -0.147 0.302 RESID 149 (D): ----- 0.098 0.752 -1.808 0.091 ----- RESID 150 (E): 1.155 -0.050 0.581 0.992 -0.562 0.361 RESID 151 (R): 0.395 -0.204 0.787 1.461 0.995 0.254 RESID 152 (L): 3.569 -0.402 0.205 0.292 0.245 1.131 RESID 153 (T): 5.012 -0.348 0.582 1.338 0.092 0.844 RESID 154 (R): -0.413 -0.147 0.172 0.380 ----- -0.546 RESID 155 (C): 5.179 -0.197 -0.125 0.510 -1.383 0.129 RESID 156 (R): -2.175 -0.145 1.575 0.801 -0.644 0.993 RESID 157 (T): 2.905 0.161 -0.389 -0.381 0.056 0.669 RESID 158 (A): 1.774 ----- 1.761 0.584 -1.484 0.116 RESID 159 (I): 3.006 -0.418 -1.087 2.210 ----- 0.603 RESID 160 (A): -0.524 ----- ----- 0.492 -0.588 0.111 RESID 164 (R): ----- 0.017 0.012 -0.335 0.113 0.167 RESID 165 (A): 0.682 -0.077 1.025 0.283 0.362 0.116 RESID 166 (L): 1.349 ----- ----- 0.183 0.086 0.492 RESID 167 (E): ----- -0.011 -1.310 -0.183 0.108 ----- RESID 168 (R): -2.559 0.148 0.182 -1.827 0.179 -0.169 RESID 169 (I): 4.257 -0.128 -0.379 1.956 -0.007 0.222 RESID 170 (T): 0.988 -0.091 -1.182 -1.107 1.312 -0.498 DATA CS_STAT_INFO N RMS: 2.126 ppm Count: 132 Average Difference: -0.411 +/- 2.094 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 136 Average Difference: 0.095 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 133 Average Difference: -0.144 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 0.948 ppm Count: 149 Average Difference: -0.255 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 0.792 ppm Count: 138 Average Difference: 0.010 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 134 Average Difference: -0.224 +/- 0.566 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.342 0.010 RESID 4 (P): C 177.939 177.939 178.465 -0.526 RESID 4 (P): CA 64.407 64.407 64.545 -0.138 RESID 4 (P): CB 31.729 31.729 31.916 -0.187 RESID 5 (L): N 121.414 121.414 117.221 4.193 RESID 5 (L): CA 56.929 56.929 57.376 -0.447 RESID 5 (L): CB 41.653 41.653 41.720 -0.067 RESID 5 (L): H 7.873 7.873 7.934 -0.061 RESID 6 (L): C 178.392 178.392 178.558 -0.166 RESID 6 (L): CA 57.486 57.486 57.328 0.158 RESID 6 (L): CB 42.246 42.246 41.981 0.265 RESID 7 (L): N 118.853 118.853 119.731 -0.878 RESID 7 (L): HA 3.943 3.943 3.954 -0.011 RESID 7 (L): C 178.010 178.010 178.687 -0.677 RESID 7 (L): CA 58.239 58.239 57.827 0.412 RESID 7 (L): CB 41.849 41.849 41.797 0.052 RESID 7 (L): H 7.899 7.899 7.773 0.126 RESID 8 (Q): N 117.538 117.538 118.567 -1.029 RESID 8 (Q): HA 3.942 3.942 4.020 -0.078 RESID 8 (Q): C 178.603 178.603 178.340 0.263 RESID 8 (Q): CA 59.298 59.298 59.594 -0.297 RESID 8 (Q): CB 28.369 28.369 28.664 -0.295 RESID 8 (Q): H 8.011 8.011 8.006 0.005 RESID 9 (S): N 114.297 114.297 116.508 -2.211 RESID 9 (S): HA 4.232 4.232 4.300 -0.068 RESID 9 (S): C 173.615 173.615 176.737 -3.122 RESID 9 (S): CA 61.259 61.259 61.854 -0.595 RESID 9 (S): CB 62.889 62.889 62.924 -0.035 RESID 9 (S): H 8.100 8.100 7.611 0.489 RESID 10 (L): N 121.752 121.752 122.638 -0.886 RESID 10 (L): C 177.475 177.475 178.939 -1.464 RESID 10 (L): CA 58.483 58.483 58.201 0.282 RESID 10 (L): CB 41.438 41.438 41.799 -0.361 RESID 10 (L): H 7.996 7.996 8.068 -0.072 RESID 11 (K): N 119.475 119.475 118.377 1.098 RESID 11 (K): HA 3.913 3.913 4.116 -0.203 RESID 11 (K): C 179.915 179.915 179.262 0.653 RESID 11 (K): CA 60.776 60.776 59.406 1.370 RESID 11 (K): CB 32.481 32.481 32.239 0.242 RESID 11 (K): H 8.621 8.621 8.169 0.452 RESID 12 (T): N 115.770 115.770 115.915 -0.145 RESID 12 (T): HA 3.981 3.981 4.085 -0.104 RESID 12 (T): C 177.131 177.131 176.478 0.653 RESID 12 (T): CA 66.418 66.418 66.907 -0.489 RESID 12 (T): CB 68.863 68.863 68.485 0.378 RESID 12 (T): H 8.068 8.068 7.852 0.216 RESID 13 (R): N 122.076 122.076 121.442 0.634 RESID 13 (R): HA 4.128 4.128 4.075 0.053 RESID 13 (R): C 179.627 179.627 178.741 0.886 RESID 13 (R): CA 59.681 59.681 59.463 0.218 RESID 13 (R): CB 31.366 31.366 29.986 1.380 RESID 13 (R): H 7.998 7.998 7.756 0.242 RESID 14 (V): N 120.800 120.800 119.775 1.025 RESID 14 (V): HA 3.579 3.579 3.892 -0.313 RESID 14 (V): C 177.399 177.399 177.736 -0.337 RESID 14 (V): CA 67.328 67.328 65.096 2.232 RESID 14 (V): CB 31.290 31.290 31.216 0.074 RESID 14 (V): H 8.534 8.534 7.452 1.082 RESID 15 (A): N 122.924 122.924 122.216 0.708 RESID 15 (A): HA 4.191 4.191 4.089 0.102 RESID 15 (A): C 179.766 179.766 179.238 0.528 RESID 15 (A): CA 55.406 55.406 54.849 0.557 RESID 15 (A): CB 17.798 17.798 18.193 -0.395 RESID 15 (A): H 7.970 7.970 7.857 0.113 RESID 16 (A): N 121.404 121.404 121.813 -0.409 RESID 16 (A): HA 3.910 3.910 4.201 -0.291 RESID 16 (A): C 177.533 177.533 179.836 -2.303 RESID 16 (A): CA 54.718 54.718 54.610 0.108 RESID 16 (A): CB 18.066 18.066 18.564 -0.498 RESID 16 (A): H 8.038 8.038 8.097 -0.059 RESID 17 (L): N 120.033 120.033 119.262 0.771 RESID 17 (L): HA 4.064 4.064 3.895 0.169 RESID 17 (L): C 178.705 178.705 178.275 0.430 RESID 17 (L): CA 57.493 57.493 57.604 -0.111 RESID 17 (L): CB 42.607 42.607 42.026 0.581 RESID 17 (L): H 7.951 7.951 7.685 0.266 RESID 18 (H): N 118.009 118.009 118.610 -0.601 RESID 18 (H): HA 4.014 4.014 4.036 -0.022 RESID 18 (H): C 177.934 177.934 176.744 1.190 RESID 18 (H): CA 60.325 60.325 60.113 0.212 RESID 18 (H): CB 28.703 28.703 30.009 -1.306 RESID 18 (H): H 8.339 8.339 8.215 0.124 RESID 19 (T): N 114.200 114.200 111.383 2.817 RESID 19 (T): HA 4.032 4.032 4.030 0.002 RESID 19 (T): C 175.507 175.507 175.963 -0.456 RESID 19 (T): CA 65.558 65.558 63.930 1.628 RESID 19 (T): CB 68.853 68.853 68.920 -0.067 RESID 19 (T): H 7.667 7.667 7.674 -0.007 RESID 20 (L): N 121.500 121.500 120.803 0.697 RESID 20 (L): HA 4.135 4.135 4.342 -0.207 RESID 20 (L): C 177.597 177.597 177.084 0.513 RESID 20 (L): CA 57.326 57.326 56.266 1.060 RESID 20 (L): CB 43.485 43.485 43.241 0.244 RESID 20 (L): H 7.550 7.550 7.488 0.062 RESID 21 (I): N 114.410 114.410 113.437 0.973 RESID 21 (I): HA 3.837 3.837 4.222 -0.385 RESID 21 (I): C 176.555 176.555 176.467 0.088 RESID 21 (I): CA 61.401 61.401 59.517 1.884 RESID 21 (I): CB 36.924 36.924 37.024 -0.100 RESID 21 (I): H 8.381 8.381 7.572 0.809 RESID 22 (G): N 108.631 108.631 110.842 -2.211 RESID 22 (G): CA 48.174 48.174 47.062 1.112 RESID 22 (G): H 7.671 7.671 8.219 -0.548 RESID 23 (P): HA 4.427 4.427 4.310 0.117 RESID 23 (P): C 177.167 177.167 177.195 -0.028 RESID 23 (P): CA 64.692 64.692 64.187 0.505 RESID 23 (P): CB 32.179 32.179 31.267 0.912 RESID 24 (L): N 117.331 117.331 117.230 0.101 RESID 24 (L): HA 4.428 4.428 4.631 -0.203 RESID 24 (L): C 178.065 178.065 178.020 0.045 RESID 24 (L): CA 54.289 54.289 55.048 -0.759 RESID 24 (L): CB 42.787 42.787 42.152 0.635 RESID 24 (L): H 7.894 7.894 7.320 0.574 RESID 25 (A): N 121.648 121.648 121.684 -0.036 RESID 25 (A): HA 3.642 3.642 4.001 -0.359 RESID 25 (A): C 178.615 178.615 178.316 0.299 RESID 25 (A): CA 55.294 55.294 55.165 0.129 RESID 25 (A): CB 19.113 19.113 18.388 0.725 RESID 25 (A): H 7.586 7.586 7.345 0.241 RESID 26 (S): N 109.404 109.404 111.089 -1.685 RESID 26 (S): HA 4.204 4.204 4.491 -0.287 RESID 26 (S): C 174.433 174.433 174.734 -0.301 RESID 26 (S): CA 58.969 58.969 59.417 -0.448 RESID 26 (S): CB 63.568 63.568 63.727 -0.160 RESID 26 (S): H 8.090 8.090 8.207 -0.117 RESID 27 (Q): N 122.159 122.159 121.921 0.238 RESID 27 (Q): CA 57.101 57.101 54.950 2.151 RESID 27 (Q): CB 29.625 29.625 28.959 0.666 RESID 27 (Q): H 7.889 7.889 7.811 0.078 RESID 30 (F): HA 4.581 4.581 4.772 -0.191 RESID 30 (F): C 175.397 175.397 174.368 1.029 RESID 30 (F): CA 55.975 55.975 57.424 -1.449 RESID 30 (F): CB 41.477 41.477 41.325 0.152 RESID 31 (S): N 122.483 122.483 121.034 1.449 RESID 31 (S): CA 58.044 58.044 56.870 1.174 RESID 31 (S): CB 62.334 62.334 63.855 -1.521 RESID 31 (S): H 10.332 10.332 8.121 2.211 RESID 32 (P): HA 4.427 4.427 4.637 -0.210 RESID 32 (P): C 177.165 177.165 177.145 0.020 RESID 32 (P): CA 64.391 64.391 64.243 0.147 RESID 32 (P): CB 32.073 32.073 32.196 -0.123 RESID 33 (R): N 114.830 114.830 117.039 -2.209 RESID 33 (R): HA 4.298 4.298 4.461 -0.163 RESID 33 (R): C 175.978 175.978 174.833 1.145 RESID 33 (R): CA 55.219 55.219 55.540 -0.321 RESID 33 (R): CB 30.192 30.192 30.850 -0.658 RESID 33 (R): H 7.627 7.627 8.242 -0.615 RESID 34 (F): N 121.713 121.713 121.323 0.390 RESID 34 (F): HA 4.373 4.373 4.378 -0.005 RESID 34 (F): C 175.522 175.522 175.571 -0.049 RESID 34 (F): CA 58.188 58.188 58.579 -0.391 RESID 34 (F): CB 39.252 39.252 39.293 -0.041 RESID 34 (F): H 7.435 7.435 8.145 -0.710 RESID 35 (D): N 128.517 128.517 127.754 0.763 RESID 35 (D): HA 4.542 4.542 4.893 -0.351 RESID 35 (D): C 175.542 175.542 176.553 -1.011 RESID 35 (D): CA 53.301 53.301 53.663 -0.362 RESID 35 (D): CB 39.897 39.897 41.183 -1.286 RESID 35 (D): H 7.716 7.716 8.791 -1.075 RESID 36 (R): N 123.319 123.319 122.613 0.706 RESID 36 (R): HA 3.591 3.591 4.487 -0.896 RESID 36 (R): C 177.713 177.713 176.846 0.867 RESID 36 (R): CA 58.393 58.393 56.887 1.506 RESID 36 (R): CB 30.127 30.127 30.276 -0.149 RESID 36 (R): H 7.986 7.986 8.359 -0.373 RESID 37 (Q): N 115.995 115.995 117.736 -1.741 RESID 37 (Q): HA 4.216 4.216 4.224 -0.008 RESID 37 (Q): C 176.758 176.758 177.259 -0.501 RESID 37 (Q): CA 57.449 57.449 57.657 -0.208 RESID 37 (Q): CB 27.855 27.855 28.755 -0.900 RESID 37 (Q): H 8.404 8.404 8.247 0.157 RESID 38 (L): N 118.578 118.578 119.156 -0.578 RESID 38 (L): HA 3.877 3.877 4.345 -0.468 RESID 38 (L): C 174.588 174.588 176.660 -2.072 RESID 38 (L): CA 55.229 55.229 55.087 0.143 RESID 38 (L): CB 42.962 42.962 43.139 -0.177 RESID 38 (L): H 7.200 7.200 7.858 -0.658 RESID 39 (F): N 116.297 116.297 119.586 -3.289 RESID 39 (F): HA 4.654 4.654 4.669 -0.015 RESID 39 (F): C 174.819 174.819 175.000 -0.181 RESID 39 (F): CA 56.468 56.468 56.717 -0.249 RESID 39 (F): CB 42.167 42.167 41.887 0.280 RESID 39 (F): H 7.643 7.643 7.335 0.308 RESID 40 (A): N 129.265 129.265 128.122 1.143 RESID 40 (A): HA 4.362 4.362 4.760 -0.398 RESID 40 (A): C 179.902 179.902 175.862 4.040 RESID 40 (A): CA 53.050 53.050 51.277 1.773 RESID 40 (A): CB 19.621 19.621 19.753 -0.132 RESID 40 (A): H 11.522 11.522 8.500 3.022 RESID 41 (C): N 119.133 119.133 121.679 -2.546 RESID 41 (C): HA 4.157 4.157 4.677 -0.520 RESID 41 (C): C 174.235 174.235 175.793 -1.558 RESID 41 (C): CA 58.841 58.841 58.595 0.246 RESID 41 (C): CB 28.192 28.192 30.060 -1.868 RESID 41 (C): H 9.485 9.485 8.721 0.764 RESID 42 (R): N 122.708 122.708 125.259 -2.551 RESID 42 (R): HA 4.452 4.452 4.403 0.049 RESID 42 (R): C 177.110 177.110 176.587 0.523 RESID 42 (R): CA 55.230 55.230 56.682 -1.452 RESID 42 (R): CB 29.559 29.559 30.656 -1.097 RESID 42 (R): H 8.436 8.436 9.005 -0.569 RESID 43 (G): N 108.436 108.436 106.981 1.455 RESID 43 (G): C 173.531 173.531 173.850 -0.319 RESID 43 (G): CA 45.512 45.512 44.904 0.608 RESID 43 (G): H 7.740 7.740 7.920 -0.180 RESID 44 (A): N 122.462 122.462 124.956 -2.494 RESID 44 (A): HA 4.518 4.518 4.540 -0.022 RESID 44 (A): C 176.735 176.735 176.336 0.399 RESID 44 (A): CA 52.442 52.442 52.266 0.176 RESID 44 (A): CB 20.752 20.752 21.037 -0.285 RESID 44 (A): H 8.401 8.401 8.664 -0.263 RESID 45 (R): N 114.663 114.663 116.397 -1.734 RESID 45 (R): HA 4.981 4.981 4.451 0.530 RESID 45 (R): C 177.959 177.959 176.690 1.269 RESID 45 (R): CA 53.884 53.884 55.624 -1.740 RESID 45 (R): CB 32.076 32.076 30.983 1.093 RESID 45 (R): H 8.016 8.016 7.975 0.041 RESID 46 (L): N 124.360 124.360 122.498 1.862 RESID 46 (L): HA 4.051 4.051 4.160 -0.109 RESID 46 (L): C 179.163 179.163 178.353 0.810 RESID 46 (L): CA 58.823 58.823 56.342 2.481 RESID 46 (L): CB 41.630 41.630 42.300 -0.670 RESID 46 (L): H 8.934 8.934 8.861 0.073 RESID 47 (G): N 103.202 103.202 105.742 -2.540 RESID 47 (G): C 175.652 175.652 175.780 -0.128 RESID 47 (G): CA 46.941 46.941 46.982 -0.041 RESID 47 (G): H 9.370 9.370 8.461 0.909 RESID 48 (D): N 121.215 121.215 121.197 0.018 RESID 48 (D): HA 4.353 4.353 4.548 -0.195 RESID 48 (D): C 178.160 178.160 177.795 0.365 RESID 48 (D): CA 57.534 57.534 57.510 0.024 RESID 48 (D): CB 40.579 40.579 41.074 -0.495 RESID 48 (D): H 7.664 7.664 7.912 -0.248 RESID 49 (Y): N 120.041 120.041 119.855 0.186 RESID 49 (Y): HA 3.953 3.953 4.453 -0.500 RESID 49 (Y): C 177.558 177.558 177.808 -0.250 RESID 49 (Y): CA 60.713 60.713 61.072 -0.359 RESID 49 (Y): CB 37.613 37.613 38.880 -1.266 RESID 49 (Y): H 7.226 7.226 7.586 -0.360 RESID 50 (L): N 120.180 120.180 119.626 0.554 RESID 50 (L): HA 4.077 4.077 4.232 -0.155 RESID 50 (L): C 177.830 177.830 179.277 -1.447 RESID 50 (L): CA 58.139 58.139 57.152 0.987 RESID 50 (L): CB 41.229 41.229 40.870 0.360 RESID 50 (L): H 7.456 7.456 7.827 -0.371 RESID 51 (T): N 115.985 115.985 115.247 0.738 RESID 51 (T): HA 3.961 3.961 4.078 -0.117 RESID 51 (T): C 176.085 176.085 176.897 -0.812 RESID 51 (T): CA 66.997 66.997 66.951 0.047 RESID 51 (T): CB 68.571 68.571 68.769 -0.198 RESID 51 (T): H 8.048 8.048 7.842 0.206 RESID 52 (E): N 121.979 121.979 120.210 1.769 RESID 52 (E): HA 4.183 4.183 4.154 0.029 RESID 52 (E): C 178.558 178.558 177.913 0.645 RESID 52 (E): CA 60.443 60.443 58.648 1.795 RESID 52 (E): CB 28.770 28.770 29.497 -0.727 RESID 52 (E): H 7.467 7.467 7.806 -0.339 RESID 53 (A): N 123.055 123.055 121.950 1.105 RESID 53 (A): HA 4.332 4.332 4.175 0.157 RESID 53 (A): C 179.511 179.511 179.603 -0.092 RESID 53 (A): CA 55.429 55.429 54.806 0.623 RESID 53 (A): CB 17.029 17.029 18.363 -1.334 RESID 53 (A): H 8.063 8.063 7.609 0.454 RESID 54 (E): N 116.721 116.721 119.007 -2.286 RESID 54 (E): HA 3.898 3.898 4.145 -0.247 RESID 54 (E): C 180.024 180.024 178.881 1.143 RESID 54 (E): CA 60.324 60.324 59.356 0.968 RESID 54 (E): CB 28.967 28.967 29.781 -0.814 RESID 54 (E): H 8.396 8.396 8.063 0.333 RESID 55 (E): N 122.383 122.383 118.882 3.501 RESID 55 (E): HA 4.024 4.024 4.260 -0.236 RESID 55 (E): C 179.390 179.390 179.264 0.126 RESID 55 (E): CA 59.609 59.609 58.873 0.736 RESID 55 (E): CB 29.203 29.203 29.570 -0.367 RESID 55 (E): H 8.509 8.509 7.799 0.710 RESID 56 (S): N 118.392 118.392 114.999 3.393 RESID 56 (S): HA 3.806 3.806 4.315 -0.509 RESID 56 (S): C 176.327 176.327 176.036 0.291 RESID 56 (S): CA 62.239 62.239 60.957 1.282 RESID 56 (S): CB 63.549 63.549 62.814 0.735 RESID 56 (S): H 8.920 8.920 7.577 1.343 RESID 57 (L): N 122.726 122.726 122.022 0.704 RESID 57 (L): HA 4.069 4.069 4.228 -0.159 RESID 57 (L): C 178.015 178.015 178.129 -0.114 RESID 57 (L): CA 58.403 58.403 57.562 0.841 RESID 57 (L): CB 40.841 40.841 42.032 -1.191 RESID 57 (L): H 7.990 7.990 7.527 0.463 RESID 58 (T): N 117.384 117.384 112.375 5.009 RESID 58 (T): HA 4.237 4.237 4.120 0.117 RESID 58 (T): C 177.853 177.853 176.663 1.190 RESID 58 (T): CA 66.700 66.700 65.679 1.021 RESID 58 (T): CB 68.472 68.472 68.301 0.171 RESID 58 (T): H 8.036 8.036 7.770 0.266 RESID 59 (H): N 121.598 121.598 121.030 0.568 RESID 59 (H): CA 58.257 58.257 59.121 -0.864 RESID 59 (H): CB 30.241 30.241 30.209 0.032 RESID 59 (H): H 8.306 8.306 7.727 0.579 RESID 61 (E): HA 3.731 3.731 3.963 -0.232 RESID 61 (E): C 178.397 178.397 178.646 -0.249 RESID 61 (E): CA 60.559 60.559 59.559 0.999 RESID 61 (E): CB 29.474 29.474 29.241 0.233 RESID 62 (A): N 120.523 120.523 121.453 -0.930 RESID 62 (A): HA 4.206 4.206 4.048 0.158 RESID 62 (A): C 178.841 178.841 178.765 0.076 RESID 62 (A): CA 55.461 55.461 54.667 0.794 RESID 62 (A): CB 17.776 17.776 18.418 -0.642 RESID 62 (A): H 7.727 7.727 7.410 0.317 RESID 63 (A): N 120.024 120.024 119.336 0.688 RESID 63 (A): HA 4.182 4.182 4.045 0.137 RESID 63 (A): C 179.925 179.925 179.357 0.568 RESID 63 (A): CA 55.331 55.331 54.498 0.833 RESID 63 (A): CB 18.250 18.250 18.690 -0.440 RESID 63 (A): H 7.834 7.834 7.422 0.412 RESID 64 (V): N 119.517 119.517 118.324 1.193 RESID 64 (V): HA 3.517 3.517 3.700 -0.183 RESID 64 (V): C 179.711 179.711 177.392 2.319 RESID 64 (V): CA 66.214 66.214 66.408 -0.194 RESID 64 (V): CB 31.623 31.623 31.318 0.305 RESID 64 (V): H 8.505 8.505 7.488 1.017 RESID 65 (N): N 119.510 119.510 116.629 2.881 RESID 65 (N): HA 4.443 4.443 4.397 0.046 RESID 65 (N): C 177.042 177.042 178.055 -1.013 RESID 65 (N): CA 55.956 55.956 55.722 0.234 RESID 65 (N): CB 38.308 38.308 38.306 0.002 RESID 65 (N): H 8.104 8.104 7.680 0.424 RESID 66 (Q): N 116.880 116.880 118.909 -2.029 RESID 66 (Q): HA 4.247 4.247 4.377 -0.130 RESID 66 (Q): C 176.836 176.836 177.018 -0.182 RESID 66 (Q): CA 56.373 56.373 57.553 -1.179 RESID 66 (Q): CB 29.380 29.380 30.067 -0.687 RESID 66 (Q): H 7.936 7.936 7.362 0.574 RESID 67 (G): N 108.555 108.555 108.300 0.255 RESID 67 (G): C 174.530 174.530 173.666 0.864 RESID 67 (G): CA 46.264 46.264 44.674 1.590 RESID 67 (G): H 7.878 7.878 7.929 -0.051 RESID 68 (D): N 119.205 119.205 121.802 -2.597 RESID 68 (D): HA 4.768 4.768 4.948 -0.180 RESID 68 (D): C 175.429 175.429 175.285 0.144 RESID 68 (D): CA 52.329 52.329 53.946 -1.617 RESID 68 (D): CB 40.169 40.169 41.677 -1.508 RESID 68 (D): H 7.719 7.719 7.842 -0.123 RESID 69 (A): N 127.348 127.348 127.973 -0.625 RESID 69 (A): HA 3.926 3.926 4.202 -0.276 RESID 69 (A): C 180.433 180.433 178.746 1.687 RESID 69 (A): CA 55.674 55.674 54.153 1.521 RESID 69 (A): CB 19.046 19.046 19.136 -0.090 RESID 69 (A): H 8.192 8.192 8.750 -0.558 RESID 70 (T): N 114.481 114.481 114.611 -0.130 RESID 70 (T): HA 4.002 4.002 4.063 -0.061 RESID 70 (T): C 176.469 176.469 176.788 -0.319 RESID 70 (T): CA 66.005 66.005 66.127 -0.122 RESID 70 (T): CB 68.600 68.600 68.804 -0.204 RESID 70 (T): H 8.411 8.411 8.401 0.010 RESID 71 (R): N 123.465 123.465 121.168 2.297 RESID 71 (R): HA 4.146 4.146 4.468 -0.322 RESID 71 (R): C 178.134 178.134 178.650 -0.516 RESID 71 (R): CA 58.685 58.685 59.153 -0.468 RESID 71 (R): CB 30.608 30.608 30.095 0.513 RESID 71 (R): H 7.479 7.479 7.700 -0.221 RESID 72 (V): N 118.464 118.464 120.365 -1.901 RESID 72 (V): HA 3.317 3.317 3.865 -0.548 RESID 72 (V): C 176.705 176.705 177.895 -1.190 RESID 72 (V): CA 67.074 67.074 65.367 1.707 RESID 72 (V): CB 31.990 31.990 31.244 0.746 RESID 72 (V): H 8.226 8.226 7.550 0.676 RESID 73 (A): N 118.705 118.705 122.682 -3.977 RESID 73 (A): HA 4.004 4.004 4.176 -0.172 RESID 73 (A): C 180.225 180.225 179.684 0.541 RESID 73 (A): CA 55.396 55.396 55.017 0.380 RESID 73 (A): CB 18.051 18.051 18.365 -0.314 RESID 73 (A): H 7.569 7.569 7.818 -0.249 RESID 74 (W): N 117.992 117.992 120.518 -2.526 RESID 74 (W): HA 4.290 4.290 4.355 -0.065 RESID 74 (W): C 179.152 179.152 177.507 1.645 RESID 74 (W): CA 61.147 61.147 59.694 1.453 RESID 74 (W): CB 29.408 29.408 29.268 0.140 RESID 74 (W): H 7.698 7.698 7.952 -0.254 RESID 75 (L): N 120.018 120.018 121.135 -1.117 RESID 75 (L): HA 3.802 3.802 3.459 0.343 RESID 75 (L): C 179.167 179.167 178.508 0.659 RESID 75 (L): CA 57.770 57.770 57.541 0.229 RESID 75 (L): CB 43.478 43.478 41.798 1.680 RESID 75 (L): H 8.701 8.701 7.595 1.106 RESID 76 (A): N 121.674 121.674 121.055 0.619 RESID 76 (A): HA 3.849 3.849 3.912 -0.063 RESID 76 (A): C 179.966 179.966 179.557 0.409 RESID 76 (A): CA 55.837 55.837 55.001 0.837 RESID 76 (A): CB 18.139 18.139 18.126 0.013 RESID 76 (A): H 8.918 8.918 7.870 1.048 RESID 77 (E): N 118.509 118.509 118.015 0.494 RESID 77 (E): HA 3.909 3.909 3.978 -0.069 RESID 77 (E): C 178.967 178.967 179.060 -0.093 RESID 77 (E): CA 59.363 59.363 59.102 0.261 RESID 77 (E): CB 29.436 29.436 29.672 -0.236 RESID 77 (E): H 7.495 7.495 7.977 -0.482 RESID 78 (R): N 121.040 121.040 119.610 1.430 RESID 78 (R): HA 3.796 3.796 4.004 -0.208 RESID 78 (R): C 178.108 178.108 178.333 -0.225 RESID 78 (R): CA 58.581 58.581 58.905 -0.324 RESID 78 (R): CB 29.491 29.491 29.975 -0.484 RESID 78 (R): H 7.709 7.709 7.570 0.139 RESID 79 (L): N 119.560 119.560 119.882 -0.322 RESID 79 (L): HA 4.253 4.253 4.048 0.205 RESID 79 (L): C 178.451 178.451 178.364 0.087 RESID 79 (L): CA 57.432 57.432 57.563 -0.131 RESID 79 (L): CB 41.446 41.446 41.964 -0.518 RESID 79 (L): H 8.562 8.562 7.809 0.753 RESID 80 (A): N 120.047 120.047 120.493 -0.446 RESID 80 (A): HA 3.822 3.822 4.005 -0.183 RESID 80 (A): C 179.778 179.778 179.394 0.384 RESID 80 (A): CA 56.013 56.013 54.876 1.137 RESID 80 (A): CB 17.750 17.750 18.078 -0.329 RESID 80 (A): H 8.073 8.073 7.551 0.522 RESID 81 (A): N 119.605 119.605 120.694 -1.089 RESID 81 (A): HA 4.121 4.121 4.324 -0.203 RESID 81 (A): C 180.969 180.969 179.698 1.271 RESID 81 (A): CA 55.027 55.027 54.338 0.689 RESID 81 (A): CB 18.265 18.265 18.624 -0.359 RESID 81 (A): H 7.517 7.517 7.547 -0.030 RESID 82 (Q): N 120.268 120.268 117.716 2.552 RESID 82 (Q): HA 3.577 3.577 4.050 -0.473 RESID 82 (Q): C 178.713 178.713 178.506 0.207 RESID 82 (Q): CA 59.724 59.724 58.517 1.207 RESID 82 (Q): CB 28.109 28.109 28.744 -0.635 RESID 82 (Q): H 8.290 8.290 7.628 0.662 RESID 83 (I): N 118.450 118.450 120.884 -2.434 RESID 83 (I): HA 3.541 3.541 3.646 -0.105 RESID 83 (I): C 177.811 177.811 178.032 -0.221 RESID 83 (I): CA 65.755 65.755 65.527 0.228 RESID 83 (I): CB 38.379 38.379 37.928 0.451 RESID 83 (I): H 8.779 8.779 7.522 1.257 RESID 84 (E): N 118.709 118.709 118.921 -0.212 RESID 84 (E): HA 3.953 3.953 4.006 -0.053 RESID 84 (E): C 178.940 178.940 179.072 -0.132 RESID 84 (E): CA 59.557 59.557 59.319 0.238 RESID 84 (E): CB 29.321 29.321 29.185 0.136 RESID 84 (E): H 7.885 7.885 7.696 0.189 RESID 85 (A): N 120.392 120.392 121.903 -1.511 RESID 85 (A): HA 4.156 4.156 4.200 -0.044 RESID 85 (A): C 181.291 181.291 179.757 1.534 RESID 85 (A): CA 55.262 55.262 54.723 0.539 RESID 85 (A): CB 18.839 18.839 18.763 0.076 RESID 85 (A): H 8.013 8.013 7.572 0.441 RESID 86 (L): N 118.589 118.589 118.526 0.063 RESID 86 (L): HA 4.051 4.051 4.160 -0.109 RESID 86 (L): C 178.323 178.323 179.283 -0.960 RESID 86 (L): CA 58.121 58.121 57.716 0.405 RESID 86 (L): CB 42.757 42.757 41.924 0.833 RESID 86 (L): H 8.266 8.266 7.987 0.279 RESID 87 (Q): N 119.915 119.915 117.834 2.081 RESID 87 (Q): HA 3.716 3.716 4.003 -0.287 RESID 87 (Q): C 178.971 178.971 178.335 0.636 RESID 87 (Q): CA 59.810 59.810 58.837 0.973 RESID 87 (Q): CB 28.316 28.316 28.499 -0.183 RESID 87 (Q): H 8.933 8.933 7.802 1.131 RESID 88 (R): N 118.312 118.312 119.155 -0.843 RESID 88 (R): HA 4.058 4.058 4.156 -0.098 RESID 88 (R): C 179.306 179.306 178.359 0.947 RESID 88 (R): CA 59.434 59.434 58.922 0.512 RESID 88 (R): CB 30.288 30.288 30.527 -0.239 RESID 88 (R): H 7.975 7.975 7.735 0.240 RESID 89 (E): N 119.678 119.678 119.192 0.486 RESID 89 (E): HA 4.180 4.180 4.168 0.012 RESID 89 (E): C 178.781 178.781 178.364 0.417 RESID 89 (E): CA 58.180 58.180 58.870 -0.690 RESID 89 (E): CB 29.526 29.526 29.674 -0.148 RESID 89 (E): H 7.729 7.729 7.675 0.054 RESID 90 (A): N 121.010 121.010 121.416 -0.406 RESID 90 (A): HA 3.918 3.918 4.222 -0.304 RESID 90 (A): C 177.601 177.601 178.861 -1.260 RESID 90 (A): CA 54.499 54.499 54.405 0.094 RESID 90 (A): CB 18.320 18.320 18.475 -0.155 RESID 90 (A): H 8.294 8.294 7.856 0.438 RESID 91 (A): N 119.888 119.888 121.622 -1.734 RESID 91 (A): HA 4.167 4.167 4.184 -0.017 RESID 91 (A): C 179.459 179.459 180.137 -0.678 RESID 91 (A): CA 54.453 54.453 54.929 -0.476 RESID 91 (A): CB 18.452 18.452 18.384 0.068 RESID 91 (A): H 7.809 7.809 7.636 0.173 RESID 92 (T): N 112.361 112.361 112.420 -0.059 RESID 92 (T): HA 4.079 4.079 4.145 -0.066 RESID 92 (T): C 175.581 175.581 176.557 -0.976 RESID 92 (T): CA 64.462 64.462 64.992 -0.530 RESID 92 (T): CB 69.311 69.311 68.593 0.718 RESID 92 (T): H 7.746 7.746 7.765 -0.019 RESID 93 (A): N 124.435 124.435 124.803 -0.368 RESID 93 (A): HA 4.160 4.160 4.137 0.023 RESID 93 (A): C 178.916 178.916 178.898 0.018 RESID 93 (A): CA 54.192 54.192 54.817 -0.625 RESID 93 (A): CB 19.195 19.195 18.293 0.902 RESID 93 (A): H 8.014 8.014 7.687 0.327 RESID 94 (T): N 111.825 111.825 113.658 -1.833 RESID 94 (T): HA 4.081 4.081 3.545 0.536 RESID 94 (T): C 175.073 175.073 175.205 -0.132 RESID 94 (T): CA 63.792 63.792 65.876 -2.084 RESID 94 (T): CB 69.500 69.500 68.316 1.184 RESID 94 (T): H 7.831 7.831 7.758 0.073 RESID 95 (L): N 122.996 122.996 119.852 3.144 RESID 95 (L): HA 4.220 4.220 4.278 -0.058 RESID 95 (L): C 177.650 177.650 178.163 -0.513 RESID 95 (L): CA 56.214 56.214 56.639 -0.425 RESID 95 (L): CB 42.163 42.163 42.233 -0.070 RESID 95 (L): H 7.725 7.725 7.435 0.290 RESID 96 (R): N 119.935 119.935 117.658 2.277 RESID 96 (R): CA 56.498 56.498 57.940 -1.442 RESID 96 (R): CB 30.354 30.354 29.681 0.673 RESID 96 (R): H 7.986 7.986 8.073 -0.087 RESID 97 (R): HA 4.214 4.214 4.046 0.168 RESID 97 (R): C 176.534 176.534 178.241 -1.707 RESID 97 (R): CA 57.993 57.993 59.425 -1.432 RESID 97 (R): CB 30.462 30.462 30.070 0.392 RESID 98 (H): N 120.885 120.885 114.245 6.640 RESID 98 (H): HA 4.531 4.531 4.562 -0.031 RESID 98 (H): C 175.616 175.616 175.931 -0.315 RESID 98 (H): CA 56.712 56.712 57.418 -0.706 RESID 98 (H): CB 30.436 30.436 30.231 0.205 RESID 98 (H): H 7.985 7.985 8.191 -0.206 RESID 99 (E): N 121.579 121.579 118.820 2.759 RESID 99 (E): HA 4.170 4.170 4.373 -0.203 RESID 99 (E): C 176.359 176.359 177.231 -0.872 RESID 99 (E): CA 57.113 57.113 57.807 -0.694 RESID 99 (E): CB 30.204 30.204 31.369 -1.165 RESID 99 (E): H 8.333 8.333 7.755 0.578 RESID 100 (N): N 118.944 118.944 116.066 2.878 RESID 100 (N): HA 4.622 4.622 4.911 -0.289 RESID 100 (N): C 175.239 175.239 176.354 -1.115 RESID 100 (N): CA 53.455 53.455 53.873 -0.418 RESID 100 (N): CB 38.866 38.866 40.230 -1.364 RESID 100 (N): H 8.394 8.394 7.977 0.417 RESID 101 (A): N 123.286 123.286 122.043 1.243 RESID 101 (A): HA 4.161 4.161 4.327 -0.166 RESID 101 (A): C 177.232 177.232 178.192 -0.960 RESID 101 (A): CA 53.210 53.210 53.555 -0.345 RESID 101 (A): CB 19.177 19.177 18.871 0.306 RESID 101 (A): H 8.063 8.063 7.702 0.361 RESID 102 (H): N 116.894 116.894 117.651 -0.757 RESID 102 (H): HA 4.556 4.556 4.294 0.262 RESID 102 (H): C 178.255 178.255 177.260 0.995 RESID 102 (H): CA 58.376 58.376 59.808 -1.432 RESID 102 (H): CB 30.152 30.152 29.911 0.241 RESID 102 (H): H 8.200 8.200 8.411 -0.211 RESID 103 (L): N 124.186 124.186 119.071 5.115 RESID 103 (L): HA 4.090 4.090 4.145 -0.055 RESID 103 (L): CA 58.459 58.459 57.418 1.041 RESID 103 (L): CB 41.211 41.211 40.565 0.646 RESID 103 (L): H 8.661 8.661 8.604 0.057 RESID 104 (P): HA 4.309 4.309 4.320 -0.011 RESID 104 (P): C 177.863 177.863 177.483 0.380 RESID 104 (P): CA 64.059 64.059 63.610 0.449 RESID 104 (P): CB 31.861 31.861 31.822 0.039 RESID 105 (G): N 108.757 108.757 103.617 5.140 RESID 105 (G): C 175.315 175.315 174.938 0.377 RESID 105 (G): CA 46.047 46.047 44.931 1.115 RESID 105 (G): H 8.699 8.699 7.667 1.032 RESID 106 (G): N 108.954 108.954 111.041 -2.087 RESID 106 (G): CA 46.566 46.566 45.384 1.182 RESID 106 (G): H 8.267 8.267 7.889 0.378 RESID 108 (L): HA 4.004 4.004 3.909 0.095 RESID 108 (L): C 178.535 178.535 178.417 0.118 RESID 108 (L): CA 57.940 57.940 58.656 -0.716 RESID 108 (L): CB 42.040 42.040 41.540 0.500 RESID 109 (H): N 117.872 117.872 117.982 -0.110 RESID 109 (H): HA 4.074 4.074 4.306 -0.232 RESID 109 (H): C 178.079 178.079 176.574 1.505 RESID 109 (H): CA 60.604 60.604 59.916 0.688 RESID 109 (H): CB 30.100 30.100 29.940 0.160 RESID 109 (H): H 8.122 8.122 8.448 -0.326 RESID 110 (A): N 122.573 122.573 120.878 1.695 RESID 110 (A): HA 4.144 4.144 4.155 -0.011 RESID 110 (A): C 179.952 179.952 179.503 0.449 RESID 110 (A): CA 54.979 54.979 54.743 0.236 RESID 110 (A): CB 17.982 17.982 18.582 -0.600 RESID 110 (A): H 7.850 7.850 8.594 -0.744 RESID 111 (R): N 119.357 119.357 118.625 0.732 RESID 111 (R): HA 3.888 3.888 3.809 0.079 RESID 111 (R): C 177.596 177.596 178.878 -1.282 RESID 111 (R): CA 58.417 58.417 58.226 0.191 RESID 111 (R): CB 30.090 30.090 29.958 0.132 RESID 111 (R): H 7.904 7.904 7.700 0.204 RESID 112 (L): N 119.046 119.046 120.030 -0.984 RESID 112 (L): HA 4.013 4.013 3.966 0.047 RESID 112 (L): C 178.001 178.001 178.646 -0.645 RESID 112 (L): CA 58.597 58.597 58.426 0.171 RESID 112 (L): CB 41.529 41.529 41.950 -0.421 RESID 112 (L): H 8.174 8.174 8.141 0.033 RESID 113 (A): N 119.436 119.436 119.689 -0.253 RESID 113 (A): CA 55.060 55.060 55.334 -0.274 RESID 113 (A): CB 17.887 17.887 18.355 -0.468 RESID 113 (A): H 7.676 7.676 7.912 -0.236 RESID 121 (R): HA 4.077 4.077 4.156 -0.079 RESID 121 (R): C 179.291 179.291 178.864 0.427 RESID 121 (R): CA 59.527 59.527 58.494 1.033 RESID 121 (R): CB 30.210 30.210 29.807 0.403 RESID 122 (L): N 121.026 121.026 120.260 0.766 RESID 122 (L): HA 3.966 3.966 4.058 -0.092 RESID 122 (L): C 179.517 179.517 178.819 0.698 RESID 122 (L): CA 58.000 58.000 57.682 0.318 RESID 122 (L): CB 42.883 42.883 41.872 1.011 RESID 122 (L): H 8.661 8.661 7.566 1.095 RESID 123 (L): N 119.671 119.671 119.098 0.573 RESID 123 (L): HA 3.901 3.901 3.998 -0.097 RESID 123 (L): C 179.233 179.233 178.397 0.836 RESID 123 (L): CA 58.229 58.229 57.428 0.801 RESID 123 (L): CB 42.000 42.000 41.693 0.307 RESID 123 (L): H 8.579 8.579 7.639 0.940 RESID 124 (A): N 121.750 121.750 122.449 -0.699 RESID 124 (A): HA 4.178 4.178 3.969 0.209 RESID 124 (A): C 181.255 181.255 179.648 1.607 RESID 124 (A): CA 55.338 55.338 55.029 0.309 RESID 124 (A): CB 17.837 17.837 18.023 -0.185 RESID 124 (A): H 7.780 7.780 7.481 0.299 RESID 125 (M): N 118.687 118.687 116.984 1.703 RESID 125 (M): HA 4.127 4.127 4.075 0.052 RESID 125 (M): C 178.615 178.615 178.688 -0.073 RESID 125 (M): CA 59.278 59.278 59.069 0.209 RESID 125 (M): CB 34.085 34.085 32.715 1.370 RESID 125 (M): H 8.104 8.104 7.713 0.391 RESID 126 (K): N 121.762 121.762 118.489 3.273 RESID 126 (K): HA 3.700 3.700 3.949 -0.249 RESID 126 (K): C 177.479 177.479 178.866 -1.387 RESID 126 (K): CA 60.775 60.775 59.589 1.186 RESID 126 (K): CB 32.952 32.952 32.157 0.795 RESID 126 (K): H 8.824 8.824 7.689 1.135 RESID 127 (N): N 117.520 117.520 118.426 -0.906 RESID 127 (N): CA 56.627 56.627 56.706 -0.079 RESID 127 (N): CB 38.716 38.716 38.614 0.102 RESID 127 (N): H 8.578 8.578 8.137 0.441 RESID 130 (E): C 179.911 179.911 178.741 1.170 RESID 130 (E): CA 60.226 60.226 59.627 0.599 RESID 131 (Q): N 120.204 120.204 118.547 1.657 RESID 131 (Q): HA 4.075 4.075 4.066 0.009 RESID 131 (Q): C 178.766 178.766 178.667 0.099 RESID 131 (Q): CA 59.058 59.058 58.826 0.232 RESID 131 (Q): CB 28.111 28.111 28.641 -0.530 RESID 131 (Q): H 7.990 7.990 7.717 0.273 RESID 132 (R): N 118.672 118.672 119.545 -0.873 RESID 132 (R): CA 58.869 58.869 59.223 -0.354 RESID 132 (R): CB 30.943 30.943 30.299 0.644 RESID 132 (R): H 7.697 7.697 7.614 0.083 RESID 134 (A): HA 3.900 3.900 3.781 0.119 RESID 134 (A): C 178.828 178.828 178.979 -0.151 RESID 134 (A): CA 54.432 54.432 54.414 0.018 RESID 134 (A): CB 18.043 18.043 18.366 -0.323 RESID 135 (E): N 115.151 115.151 117.311 -2.160 RESID 135 (E): HA 4.027 4.027 4.210 -0.183 RESID 135 (E): C 177.360 177.360 178.507 -1.147 RESID 135 (E): CA 58.338 58.338 57.725 0.613 RESID 135 (E): CB 30.388 30.388 30.397 -0.009 RESID 135 (E): H 7.148 7.148 7.826 -0.678 RESID 136 (R): N 116.876 116.876 117.746 -0.870 RESID 136 (R): HA 4.219 4.219 4.359 -0.140 RESID 136 (R): C 175.302 175.302 176.492 -1.190 RESID 136 (R): CA 56.057 56.057 56.394 -0.337 RESID 136 (R): CB 31.929 31.929 31.616 0.313 RESID 136 (R): H 7.712 7.712 7.711 0.001 RESID 137 (H): N 120.683 120.683 116.850 3.833 RESID 137 (H): HA 3.452 3.452 4.033 -0.581 RESID 137 (H): C 174.329 174.329 174.239 0.090 RESID 137 (H): CA 55.542 55.542 57.350 -1.808 RESID 137 (H): CB 26.790 26.790 27.303 -0.513 RESID 137 (H): H 8.557 8.557 7.662 0.895 RESID 138 (D): N 121.628 121.628 120.319 1.309 RESID 138 (D): HA 4.950 4.950 4.946 0.004 RESID 138 (D): CA 52.035 52.035 53.630 -1.595 RESID 138 (D): CB 43.368 43.368 41.819 1.549 RESID 138 (D): H 7.174 7.174 8.144 -0.970 RESID 139 (P): HA 4.510 4.510 4.345 0.165 RESID 139 (P): C 179.265 179.265 178.157 1.108 RESID 139 (P): CA 64.951 64.951 65.110 -0.159 RESID 139 (P): CB 32.417 32.417 32.019 0.398 RESID 140 (Q): N 118.823 118.823 116.360 2.463 RESID 140 (Q): HA 4.088 4.088 4.164 -0.076 RESID 140 (Q): C 179.061 179.061 178.275 0.786 RESID 140 (Q): CA 58.815 58.815 58.942 -0.127 RESID 140 (Q): CB 27.887 27.887 28.392 -0.505 RESID 140 (Q): H 8.669 8.669 8.762 -0.093 RESID 141 (L): N 120.109 120.109 118.262 1.847 RESID 141 (L): HA 4.151 4.151 4.532 -0.381 RESID 141 (L): C 178.743 178.743 178.561 0.182 RESID 141 (L): CA 57.359 57.359 56.804 0.555 RESID 141 (L): CB 42.759 42.759 41.581 1.178 RESID 141 (L): H 7.661 7.661 7.552 0.109 RESID 142 (A): N 120.460 120.460 122.569 -2.109 RESID 142 (A): HA 3.613 3.613 3.827 -0.214 RESID 142 (A): C 180.268 180.268 179.325 0.943 RESID 142 (A): CA 55.433 55.433 54.757 0.676 RESID 142 (A): CB 17.591 17.591 18.404 -0.813 RESID 142 (A): H 7.437 7.437 7.821 -0.384 RESID 143 (R): N 117.259 117.259 118.040 -0.781 RESID 143 (R): CA 59.331 59.331 59.708 -0.377 RESID 143 (R): H 7.534 7.534 7.954 -0.420 RESID 144 (E): C 179.443 179.443 179.116 0.327 RESID 144 (E): CA 59.745 59.745 59.140 0.605 RESID 144 (E): H 7.810 7.810 7.550 0.261 RESID 145 (I): N 121.035 121.035 119.578 1.457 RESID 145 (I): HA 3.410 3.410 3.614 -0.204 RESID 145 (I): C 177.819 177.819 177.835 -0.016 RESID 145 (I): CA 66.770 66.770 65.623 1.147 RESID 145 (I): CB 38.000 38.000 37.789 0.211 RESID 145 (I): H 8.316 8.316 8.254 0.062 RESID 146 (T): N 116.220 116.220 116.184 0.036 RESID 146 (T): HA 3.983 3.983 4.131 -0.148 RESID 146 (T): C 176.625 176.625 176.299 0.326 RESID 146 (T): CA 66.794 66.794 65.818 0.976 RESID 146 (T): CB 68.784 68.784 68.282 0.502 RESID 146 (T): H 7.952 7.952 7.483 0.469 RESID 147 (A): N 123.814 123.814 123.594 0.220 RESID 147 (A): CA 55.152 55.152 54.786 0.366 RESID 147 (A): CB 18.042 18.042 18.200 -0.158 RESID 147 (A): H 7.770 7.770 7.698 0.072 RESID 149 (D): HA 4.467 4.467 4.332 0.135 RESID 149 (D): C 179.324 179.324 178.553 0.771 RESID 149 (D): CA 56.626 56.626 58.255 -1.629 RESID 149 (D): CB 40.891 40.891 40.439 0.452 RESID 150 (E): N 120.914 120.914 119.984 0.930 RESID 150 (E): HA 4.071 4.071 4.127 -0.056 RESID 150 (E): C 179.556 179.556 178.956 0.600 RESID 150 (E): CA 59.908 59.908 58.953 0.955 RESID 150 (E): CB 29.215 29.215 29.738 -0.523 RESID 150 (E): H 7.982 7.982 7.583 0.399 RESID 151 (R): N 119.607 119.607 119.218 0.389 RESID 151 (R): HA 3.935 3.935 4.124 -0.189 RESID 151 (R): C 179.660 179.660 178.911 0.749 RESID 151 (R): CA 59.742 59.742 58.227 1.516 RESID 151 (R): CB 30.972 30.972 29.992 0.980 RESID 151 (R): H 7.841 7.841 7.490 0.351 RESID 152 (L): N 123.664 123.664 120.025 3.639 RESID 152 (L): HA 3.856 3.856 4.127 -0.271 RESID 152 (L): C 178.669 178.669 178.083 0.586 RESID 152 (L): CA 58.514 58.514 58.475 0.039 RESID 152 (L): CB 42.154 42.154 41.889 0.265 RESID 152 (L): H 8.990 8.990 8.080 0.910 RESID 153 (T): N 118.182 118.182 110.485 7.697 RESID 153 (T): HA 3.820 3.820 4.082 -0.262 RESID 153 (T): C 177.109 177.109 176.217 0.892 RESID 153 (T): CA 67.143 67.143 64.811 2.332 RESID 153 (T): CB 68.466 68.466 68.960 -0.494 RESID 153 (T): H 8.466 8.466 7.484 0.982 RESID 154 (R): N 121.725 121.725 121.621 0.104 RESID 154 (R): HA 4.039 4.039 4.110 -0.071 RESID 154 (R): C 178.900 178.900 178.611 0.289 RESID 154 (R): CA 59.984 59.984 59.236 0.748 RESID 154 (R): H 7.819 7.819 8.172 -0.353 RESID 155 (C): N 121.649 121.649 117.613 4.036 RESID 155 (C): HA 4.081 4.081 4.111 -0.030 RESID 155 (C): C 176.250 176.250 176.034 0.216 RESID 155 (C): CA 62.185 62.185 63.695 -1.510 RESID 155 (C): CB 26.681 26.681 27.361 -0.680 RESID 155 (C): H 8.348 8.348 8.149 0.199 RESID 156 (R): N 119.140 119.140 120.474 -1.334 RESID 156 (R): HA 3.909 3.909 3.732 0.177 RESID 156 (R): C 179.713 179.713 178.072 1.641 RESID 156 (R): CA 60.642 60.642 59.514 1.128 RESID 156 (R): CB 29.554 29.554 30.026 -0.472 RESID 156 (R): H 8.750 8.750 7.545 1.205 RESID 157 (T): N 118.686 118.686 114.873 3.813 RESID 157 (T): HA 4.212 4.212 4.104 0.108 RESID 157 (T): C 175.633 175.633 175.877 -0.244 RESID 157 (T): CA 66.644 66.644 66.325 0.319 RESID 157 (T): CB 68.616 68.616 68.448 0.168 RESID 157 (T): H 8.262 8.262 7.485 0.777 RESID 158 (A): N 125.837 125.837 124.126 1.711 RESID 158 (A): C 181.302 181.302 179.539 1.763 RESID 158 (A): CA 55.429 55.429 54.762 0.667 RESID 158 (A): CB 16.778 16.778 18.180 -1.402 RESID 158 (A): H 7.578 7.578 7.434 0.144 RESID 159 (I): N 122.301 122.301 119.106 3.195 RESID 159 (I): HA 3.384 3.384 3.675 -0.291 RESID 159 (I): C 176.987 176.987 177.906 -0.919 RESID 159 (I): CA 66.971 66.971 64.732 2.239 RESID 159 (I): H 8.488 8.488 7.999 0.489 RESID 160 (A): N 122.204 122.204 121.927 0.277 RESID 160 (A): CA 55.284 55.284 55.108 0.176 RESID 160 (A): CB 17.952 17.952 18.256 -0.304 RESID 160 (A): H 7.918 7.918 7.466 0.452 RESID 164 (R): HA 4.101 4.101 4.093 0.008 RESID 164 (R): C 178.642 178.642 178.491 0.151 RESID 164 (R): CA 58.824 58.824 59.094 -0.270 RESID 164 (R): CB 30.200 30.200 30.132 0.068 RESID 164 (R): H 7.960 7.960 7.650 0.310 RESID 165 (A): N 122.080 122.080 121.619 0.461 RESID 165 (A): HA 4.117 4.117 4.175 -0.058 RESID 165 (A): C 180.031 180.031 178.868 1.163 RESID 165 (A): CA 54.751 54.751 54.475 0.276 RESID 165 (A): CB 18.680 18.680 18.342 0.338 RESID 165 (A): H 7.642 7.642 7.517 0.125 RESID 166 (L): N 118.952 118.952 117.570 1.382 RESID 166 (L): CA 57.102 57.102 57.249 -0.147 RESID 166 (L): CB 42.559 42.559 42.106 0.453 RESID 166 (L): H 7.997 7.997 7.516 0.481 RESID 167 (E): HA 4.037 4.037 4.145 -0.108 RESID 167 (E): C 177.524 177.524 177.828 -0.304 RESID 167 (E): CA 58.378 58.378 58.598 -0.220 RESID 167 (E): CB 29.797 29.797 29.454 0.343 RESID 168 (R): N 117.043 117.043 117.103 -0.060 RESID 168 (R): HA 4.228 4.228 4.293 -0.065 RESID 168 (R): C 176.836 176.836 178.007 -1.171 RESID 168 (R): CA 57.002 57.002 57.055 -0.053 RESID 168 (R): CB 30.553 30.553 30.884 -0.332 RESID 168 (R): H 7.561 7.561 7.702 -0.141 RESID 169 (I): N 118.035 118.035 112.800 5.235 RESID 169 (I): HA 4.218 4.218 4.407 -0.189 RESID 169 (I): C 176.330 176.330 177.160 -0.830 RESID 169 (I): CA 61.797 61.797 62.401 -0.604 RESID 169 (I): CB 38.625 38.625 38.227 0.398 RESID 169 (I): H 7.581 7.581 7.296 0.285 RESID 170 (T): N 116.777 116.777 114.992 1.785 RESID 170 (T): HA 4.284 4.284 4.421 -0.137 RESID 170 (T): C 173.561 173.561 174.242 -0.681 RESID 170 (T): CA 62.181 62.181 62.174 0.007 RESID 170 (T): CB 69.953 69.953 69.154 0.799 RESID 170 (T): H 7.915 7.915 8.103 -0.188 N HA C CA CB H RESID 5 (L): 4.193 ----- ----- -0.447 -0.067 -0.061 RESID 6 (L): ----- ----- -0.166 0.158 0.265 ----- RESID 7 (L): -0.878 -0.011 -0.677 0.412 0.052 0.126 RESID 8 (Q): -1.029 -0.078 0.263 -0.297 -0.295 0.005 RESID 9 (S): -2.211 -0.068 -3.122 -0.595 -0.035 0.489 RESID 10 (L): -0.886 ----- -1.464 0.282 -0.361 -0.072 RESID 11 (K): 1.098 -0.203 0.653 1.370 0.242 0.452 RESID 12 (T): -0.145 -0.104 0.653 -0.489 0.378 0.216 RESID 13 (R): 0.634 0.053 0.886 0.218 1.380 0.242 RESID 14 (V): 1.025 -0.313 -0.337 2.232 0.074 1.082 RESID 15 (A): 0.708 0.102 0.528 0.557 -0.395 0.113 RESID 16 (A): -0.409 -0.291 -2.303 0.108 -0.498 -0.059 RESID 17 (L): 0.771 0.169 0.430 -0.111 0.581 0.266 RESID 18 (H): -0.601 -0.022 1.190 0.212 -1.306 0.124 RESID 19 (T): 2.817 0.002 -0.456 1.628 -0.067 -0.007 RESID 20 (L): 0.697 -0.207 0.513 1.060 0.244 0.062 RESID 21 (I): 0.973 -0.385 0.088 1.884 -0.100 0.809 RESID 22 (G): -2.211 ----- ----- 1.112 ----- -0.548 RESID 23 (P): ----- 0.117 -0.028 0.505 0.912 ----- RESID 24 (L): 0.101 -0.203 0.045 -0.759 0.635 0.574 RESID 25 (A): -0.036 -0.359 0.299 0.129 0.725 0.241 RESID 26 (S): -1.685 -0.287 -0.301 -0.448 -0.160 -0.117 RESID 27 (Q): 0.238 ----- ----- 2.151 0.666 0.078 RESID 30 (F): ----- -0.191 1.029 -1.449 0.152 ----- RESID 31 (S): 1.449 ----- ----- 1.174 -1.521 2.211 RESID 32 (P): ----- -0.210 0.020 0.147 -0.123 ----- RESID 33 (R): -2.209 -0.163 1.145 -0.321 -0.658 -0.615 RESID 34 (F): 0.390 -0.005 -0.049 -0.391 -0.041 -0.710 RESID 35 (D): 0.763 -0.351 -1.011 -0.362 -1.286 -1.075 RESID 36 (R): 0.706 -0.896 0.867 1.506 -0.149 -0.373 RESID 37 (Q): -1.741 -0.008 -0.501 -0.208 -0.900 0.157 RESID 38 (L): -0.578 -0.468 -2.072 0.143 -0.177 -0.658 RESID 39 (F): -3.289 -0.015 -0.181 -0.249 0.280 0.308 RESID 40 (A): 1.143 -0.398 4.040 1.773 -0.132 3.022 RESID 41 (C): -2.546 -0.520 -1.558 0.246 -1.868 0.764 RESID 42 (R): -2.551 0.049 0.523 -1.452 -1.097 -0.569 RESID 43 (G): 1.455 ----- -0.319 0.608 ----- -0.180 RESID 44 (A): -2.494 -0.022 0.399 0.176 -0.285 -0.263 RESID 45 (R): -1.734 0.530 1.269 -1.740 1.093 0.041 RESID 46 (L): 1.862 -0.109 0.810 2.481 -0.670 0.073 RESID 47 (G): -2.540 ----- -0.128 -0.041 ----- 0.909 RESID 48 (D): 0.018 -0.195 0.365 0.024 -0.495 -0.248 RESID 49 (Y): 0.186 -0.500 -0.250 -0.359 -1.266 -0.360 RESID 50 (L): 0.554 -0.155 -1.447 0.987 0.360 -0.371 RESID 51 (T): 0.738 -0.117 -0.812 0.047 -0.198 0.206 RESID 52 (E): 1.769 0.029 0.645 1.795 -0.727 -0.339 RESID 53 (A): 1.105 0.157 -0.092 0.623 -1.334 0.454 RESID 54 (E): -2.286 -0.247 1.143 0.968 -0.814 0.333 RESID 55 (E): 3.501 -0.236 0.126 0.736 -0.367 0.710 RESID 56 (S): 3.393 -0.509 0.291 1.282 0.735 1.343 RESID 57 (L): 0.704 -0.159 -0.114 0.841 -1.191 0.463 RESID 58 (T): 5.009 0.117 1.190 1.021 0.171 0.266 RESID 59 (H): 0.568 ----- ----- -0.864 0.032 0.579 RESID 61 (E): ----- -0.232 -0.249 0.999 0.233 ----- RESID 62 (A): -0.930 0.158 0.076 0.794 -0.642 0.317 RESID 63 (A): 0.688 0.137 0.568 0.833 -0.440 0.412 RESID 64 (V): 1.193 -0.183 2.319 -0.194 0.305 1.017 RESID 65 (N): 2.881 0.046 -1.013 0.234 0.002 0.424 RESID 66 (Q): -2.029 -0.130 -0.182 -1.179 -0.687 0.574 RESID 67 (G): 0.255 ----- 0.864 1.590 ----- -0.051 RESID 68 (D): -2.597 -0.180 0.144 -1.617 -1.508 -0.123 RESID 69 (A): -0.625 -0.276 1.687 1.521 -0.090 -0.558 RESID 70 (T): -0.130 -0.061 -0.319 -0.122 -0.204 0.010 RESID 71 (R): 2.297 -0.322 -0.516 -0.468 0.513 -0.221 RESID 72 (V): -1.901 -0.548 -1.190 1.707 0.746 0.676 RESID 73 (A): -3.977 -0.172 0.541 0.380 -0.314 -0.249 RESID 74 (W): -2.526 -0.065 1.645 1.453 0.140 -0.254 RESID 75 (L): -1.117 0.343 0.659 0.229 1.680 1.106 RESID 76 (A): 0.619 -0.063 0.409 0.837 0.013 1.048 RESID 77 (E): 0.494 -0.069 -0.093 0.261 -0.236 -0.482 RESID 78 (R): 1.430 -0.208 -0.225 -0.324 -0.484 0.139 RESID 79 (L): -0.322 0.205 0.087 -0.131 -0.518 0.753 RESID 80 (A): -0.446 -0.183 0.384 1.137 -0.329 0.522 RESID 81 (A): -1.089 -0.203 1.271 0.689 -0.359 -0.030 RESID 82 (Q): 2.552 -0.473 0.207 1.207 -0.635 0.662 RESID 83 (I): -2.434 -0.105 -0.221 0.228 0.451 1.257 RESID 84 (E): -0.212 -0.053 -0.132 0.238 0.136 0.189 RESID 85 (A): -1.511 -0.044 1.534 0.539 0.076 0.441 RESID 86 (L): 0.063 -0.109 -0.960 0.405 0.833 0.279 RESID 87 (Q): 2.081 -0.287 0.636 0.973 -0.183 1.131 RESID 88 (R): -0.843 -0.098 0.947 0.512 -0.239 0.240 RESID 89 (E): 0.486 0.012 0.417 -0.690 -0.148 0.054 RESID 90 (A): -0.406 -0.304 -1.260 0.094 -0.155 0.438 RESID 91 (A): -1.734 -0.017 -0.678 -0.476 0.068 0.173 RESID 92 (T): -0.059 -0.066 -0.976 -0.530 0.718 -0.019 RESID 93 (A): -0.368 0.023 0.018 -0.625 0.902 0.327 RESID 94 (T): -1.833 0.536 -0.132 -2.084 1.184 0.073 RESID 95 (L): 3.144 -0.058 -0.513 -0.425 -0.070 0.290 RESID 96 (R): 2.277 ----- ----- -1.442 0.673 -0.087 RESID 97 (R): ----- 0.168 -1.707 -1.432 0.392 ----- RESID 98 (H): 6.640 -0.031 -0.315 -0.706 0.205 -0.206 RESID 99 (E): 2.759 -0.203 -0.872 -0.694 -1.165 0.578 RESID 100 (N): 2.878 -0.289 -1.115 -0.418 -1.364 0.417 RESID 101 (A): 1.243 -0.166 -0.960 -0.345 0.306 0.361 RESID 102 (H): -0.757 0.262 0.995 -1.432 0.241 -0.211 RESID 103 (L): 5.115 -0.055 ----- 1.041 0.646 0.057 RESID 104 (P): ----- -0.011 0.380 0.449 0.039 ----- RESID 105 (G): 5.140 ----- 0.377 1.115 ----- 1.032 RESID 106 (G): -2.087 ----- ----- 1.182 ----- 0.378 RESID 108 (L): ----- 0.095 0.118 -0.716 0.500 ----- RESID 109 (H): -0.110 -0.232 1.505 0.688 0.160 -0.326 RESID 110 (A): 1.695 -0.011 0.449 0.236 -0.600 -0.744 RESID 111 (R): 0.732 0.079 -1.282 0.191 0.132 0.204 RESID 112 (L): -0.984 0.047 -0.645 0.171 -0.421 0.033 RESID 113 (A): -0.253 ----- ----- -0.274 -0.468 -0.236 RESID 121 (R): ----- -0.079 0.427 1.033 0.403 ----- RESID 122 (L): 0.766 -0.092 0.698 0.318 1.011 1.095 RESID 123 (L): 0.573 -0.097 0.836 0.801 0.307 0.940 RESID 124 (A): -0.699 0.209 1.607 0.309 -0.185 0.299 RESID 125 (M): 1.703 0.052 -0.073 0.209 1.370 0.391 RESID 126 (K): 3.273 -0.249 -1.387 1.186 0.795 1.135 RESID 127 (N): -0.906 ----- ----- -0.079 0.102 0.441 RESID 130 (E): ----- ----- 1.170 0.599 ----- ----- RESID 131 (Q): 1.657 0.009 0.099 0.232 -0.530 0.273 RESID 132 (R): -0.873 ----- ----- -0.354 0.644 0.083 RESID 134 (A): ----- 0.119 -0.151 0.018 -0.323 ----- RESID 135 (E): -2.160 -0.183 -1.147 0.613 -0.009 -0.678 RESID 136 (R): -0.870 -0.140 -1.190 -0.337 0.313 0.001 RESID 137 (H): 3.833 -0.581 0.090 -1.808 -0.513 0.895 RESID 138 (D): 1.309 0.004 ----- -1.595 1.549 -0.970 RESID 139 (P): ----- 0.165 1.108 -0.159 0.398 ----- RESID 140 (Q): 2.463 -0.076 0.786 -0.127 -0.505 -0.093 RESID 141 (L): 1.847 -0.381 0.182 0.555 1.178 0.109 RESID 142 (A): -2.109 -0.214 0.943 0.676 -0.813 -0.384 RESID 143 (R): -0.781 ----- ----- -0.377 ----- -0.420 RESID 144 (E): ----- ----- 0.327 0.605 ----- 0.261 RESID 145 (I): 1.457 -0.204 -0.016 1.147 0.211 0.062 RESID 146 (T): 0.036 -0.148 0.326 0.976 0.502 0.469 RESID 147 (A): 0.220 ----- ----- 0.366 -0.158 0.072 RESID 149 (D): ----- 0.135 0.771 -1.629 0.452 ----- RESID 150 (E): 0.930 -0.056 0.600 0.955 -0.523 0.399 RESID 151 (R): 0.389 -0.189 0.749 1.516 0.980 0.351 RESID 152 (L): 3.639 -0.271 0.586 0.039 0.265 0.910 RESID 153 (T): 7.697 -0.262 0.892 2.332 -0.494 0.982 RESID 154 (R): 0.104 -0.071 0.289 0.748 ----- -0.353 RESID 155 (C): 4.036 -0.030 0.216 -1.510 -0.680 0.199 RESID 156 (R): -1.334 0.177 1.641 1.128 -0.472 1.205 RESID 157 (T): 3.813 0.108 -0.244 0.319 0.168 0.777 RESID 158 (A): 1.711 ----- 1.763 0.667 -1.402 0.144 RESID 159 (I): 3.195 -0.291 -0.919 2.239 ----- 0.489 RESID 160 (A): 0.277 ----- ----- 0.176 -0.304 0.452 RESID 164 (R): ----- 0.008 0.151 -0.270 0.068 0.310 RESID 165 (A): 0.461 -0.058 1.163 0.276 0.338 0.125 RESID 166 (L): 1.382 ----- ----- -0.147 0.453 0.481 RESID 167 (E): ----- -0.108 -0.304 -0.220 0.343 ----- RESID 168 (R): -0.060 -0.065 -1.171 -0.053 -0.332 -0.141 RESID 169 (I): 5.235 -0.189 -0.830 -0.604 0.398 0.285 RESID 170 (T): 1.785 -0.137 -0.681 0.007 0.799 -0.188 DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 132 Average Difference: -0.499 +/- 2.078 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 136 Average Difference: 0.089 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 133 Average Difference: -0.101 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 149 Average Difference: -0.243 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.659 ppm Count: 138 Average Difference: 0.029 +/- 0.661 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 134 Average Difference: -0.241 +/- 0.567 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.475 -0.123 RESID 4 (P): C 177.939 177.939 176.036 1.903 RESID 4 (P): CA 64.407 64.407 63.124 1.283 RESID 4 (P): CB 31.729 31.729 32.042 -0.313 RESID 5 (L): N 121.414 121.414 125.375 -3.961 RESID 5 (L): CA 56.929 56.929 56.193 0.736 RESID 5 (L): CB 41.653 41.653 42.736 -1.083 RESID 5 (L): H 7.873 7.873 8.558 -0.685 RESID 6 (L): C 178.392 178.392 179.219 -0.827 RESID 6 (L): CA 57.486 57.486 57.568 -0.082 RESID 6 (L): CB 42.246 42.246 41.078 1.168 RESID 7 (L): N 118.853 118.853 119.772 -0.919 RESID 7 (L): HA 3.943 3.943 4.056 -0.113 RESID 7 (L): C 178.010 178.010 179.263 -1.253 RESID 7 (L): CA 58.239 58.239 57.909 0.330 RESID 7 (L): CB 41.849 41.849 41.530 0.319 RESID 7 (L): H 7.899 7.899 8.108 -0.209 RESID 8 (Q): N 117.538 117.538 118.097 -0.559 RESID 8 (Q): HA 3.942 3.942 4.078 -0.136 RESID 8 (Q): C 178.603 178.603 178.280 0.323 RESID 8 (Q): CA 59.298 59.298 59.626 -0.328 RESID 8 (Q): CB 28.369 28.369 28.722 -0.353 RESID 8 (Q): H 8.011 8.011 8.879 -0.868 RESID 9 (S): N 114.297 114.297 117.023 -2.726 RESID 9 (S): HA 4.232 4.232 4.254 -0.022 RESID 9 (S): C 173.615 173.615 176.701 -3.086 RESID 9 (S): CA 61.259 61.259 62.384 -1.125 RESID 9 (S): CB 62.889 62.889 62.920 -0.031 RESID 9 (S): H 8.100 8.100 7.636 0.464 RESID 10 (L): N 121.752 121.752 122.424 -0.672 RESID 10 (L): C 177.475 177.475 178.818 -1.343 RESID 10 (L): CA 58.483 58.483 58.020 0.463 RESID 10 (L): CB 41.438 41.438 41.902 -0.464 RESID 10 (L): H 7.996 7.996 8.089 -0.093 RESID 11 (K): N 119.475 119.475 118.631 0.844 RESID 11 (K): HA 3.913 3.913 4.128 -0.215 RESID 11 (K): C 179.915 179.915 179.233 0.682 RESID 11 (K): CA 60.776 60.776 59.212 1.563 RESID 11 (K): CB 32.481 32.481 32.115 0.365 RESID 11 (K): H 8.621 8.621 7.945 0.676 RESID 12 (T): N 115.770 115.770 115.318 0.452 RESID 12 (T): HA 3.981 3.981 4.125 -0.144 RESID 12 (T): C 177.131 177.131 176.508 0.623 RESID 12 (T): CA 66.418 66.418 65.873 0.545 RESID 12 (T): CB 68.863 68.863 68.305 0.558 RESID 12 (T): H 8.068 8.068 7.889 0.179 RESID 13 (R): N 122.076 122.076 121.459 0.617 RESID 13 (R): HA 4.128 4.128 4.119 0.009 RESID 13 (R): C 179.627 179.627 178.993 0.634 RESID 13 (R): CA 59.681 59.681 59.309 0.372 RESID 13 (R): CB 31.366 31.366 29.956 1.410 RESID 13 (R): H 7.998 7.998 7.744 0.254 RESID 14 (V): N 120.800 120.800 119.890 0.910 RESID 14 (V): HA 3.579 3.579 3.802 -0.223 RESID 14 (V): C 177.399 177.399 177.438 -0.039 RESID 14 (V): CA 67.328 67.328 66.098 1.230 RESID 14 (V): CB 31.290 31.290 31.756 -0.466 RESID 14 (V): H 8.534 8.534 7.450 1.084 RESID 15 (A): N 122.924 122.924 121.516 1.408 RESID 15 (A): HA 4.191 4.191 4.044 0.147 RESID 15 (A): C 179.766 179.766 178.804 0.962 RESID 15 (A): CA 55.406 55.406 54.621 0.785 RESID 15 (A): CB 17.798 17.798 18.382 -0.584 RESID 15 (A): H 7.970 7.970 7.676 0.294 RESID 16 (A): N 121.404 121.404 120.626 0.778 RESID 16 (A): HA 3.910 3.910 4.165 -0.255 RESID 16 (A): C 177.533 177.533 178.806 -1.273 RESID 16 (A): CA 54.718 54.718 54.345 0.373 RESID 16 (A): CB 18.066 18.066 18.569 -0.503 RESID 16 (A): H 8.038 8.038 7.814 0.224 RESID 17 (L): N 120.033 120.033 118.014 2.019 RESID 17 (L): HA 4.064 4.064 4.002 0.062 RESID 17 (L): C 178.705 178.705 178.610 0.095 RESID 17 (L): CA 57.493 57.493 57.389 0.104 RESID 17 (L): CB 42.607 42.607 42.234 0.372 RESID 17 (L): H 7.951 7.951 7.600 0.351 RESID 18 (H): N 118.009 118.009 118.173 -0.164 RESID 18 (H): HA 4.014 4.014 4.060 -0.046 RESID 18 (H): C 177.934 177.934 176.837 1.097 RESID 18 (H): CA 60.325 60.325 60.162 0.163 RESID 18 (H): CB 28.703 28.703 29.859 -1.156 RESID 18 (H): H 8.339 8.339 8.077 0.262 RESID 19 (T): N 114.200 114.200 112.318 1.882 RESID 19 (T): HA 4.032 4.032 4.050 -0.018 RESID 19 (T): C 175.507 175.507 175.851 -0.344 RESID 19 (T): CA 65.558 65.558 64.368 1.190 RESID 19 (T): CB 68.853 68.853 68.874 -0.021 RESID 19 (T): H 7.667 7.667 7.721 -0.054 RESID 20 (L): N 121.500 121.500 120.873 0.627 RESID 20 (L): HA 4.135 4.135 4.368 -0.233 RESID 20 (L): C 177.597 177.597 177.323 0.274 RESID 20 (L): CA 57.326 57.326 56.230 1.096 RESID 20 (L): CB 43.485 43.485 43.102 0.383 RESID 20 (L): H 7.550 7.550 7.404 0.146 RESID 21 (I): N 114.410 114.410 113.449 0.961 RESID 21 (I): HA 3.837 3.837 4.361 -0.524 RESID 21 (I): C 176.555 176.555 176.375 0.180 RESID 21 (I): CA 61.401 61.401 59.588 1.813 RESID 21 (I): CB 36.924 36.924 37.089 -0.165 RESID 21 (I): H 8.381 8.381 7.557 0.824 RESID 22 (G): N 108.631 108.631 110.831 -2.200 RESID 22 (G): CA 48.174 48.174 47.076 1.098 RESID 22 (G): H 7.671 7.671 8.056 -0.385 RESID 23 (P): HA 4.427 4.427 4.318 0.109 RESID 23 (P): C 177.167 177.167 177.612 -0.445 RESID 23 (P): CA 64.692 64.692 64.454 0.238 RESID 23 (P): CB 32.179 32.179 31.157 1.022 RESID 24 (L): N 117.331 117.331 116.247 1.084 RESID 24 (L): HA 4.428 4.428 4.363 0.065 RESID 24 (L): C 178.065 178.065 177.511 0.554 RESID 24 (L): CA 54.289 54.289 55.389 -1.100 RESID 24 (L): CB 42.787 42.787 41.716 1.071 RESID 24 (L): H 7.894 7.894 7.697 0.197 RESID 25 (A): N 121.648 121.648 121.554 0.094 RESID 25 (A): HA 3.642 3.642 4.000 -0.358 RESID 25 (A): C 178.615 178.615 178.739 -0.124 RESID 25 (A): CA 55.294 55.294 55.103 0.191 RESID 25 (A): CB 19.113 19.113 18.770 0.343 RESID 25 (A): H 7.586 7.586 7.491 0.095 RESID 26 (S): N 109.404 109.404 110.976 -1.572 RESID 26 (S): HA 4.204 4.204 4.424 -0.220 RESID 26 (S): C 174.433 174.433 174.936 -0.503 RESID 26 (S): CA 58.969 58.969 59.397 -0.428 RESID 26 (S): CB 63.568 63.568 63.660 -0.092 RESID 26 (S): H 8.090 8.090 8.153 -0.063 RESID 27 (Q): N 122.159 122.159 121.424 0.735 RESID 27 (Q): CA 57.101 57.101 55.289 1.812 RESID 27 (Q): CB 29.625 29.625 29.007 0.618 RESID 27 (Q): H 7.889 7.889 7.852 0.037 RESID 30 (F): HA 4.581 4.581 4.781 -0.200 RESID 30 (F): C 175.397 175.397 174.495 0.902 RESID 30 (F): CA 55.975 55.975 57.528 -1.553 RESID 30 (F): CB 41.477 41.477 41.257 0.220 RESID 31 (S): N 122.483 122.483 121.504 0.979 RESID 31 (S): CA 58.044 58.044 56.701 1.343 RESID 31 (S): CB 62.334 62.334 63.822 -1.488 RESID 31 (S): H 10.332 10.332 8.097 2.235 RESID 32 (P): HA 4.427 4.427 4.607 -0.180 RESID 32 (P): C 177.165 177.165 177.149 0.016 RESID 32 (P): CA 64.391 64.391 64.239 0.152 RESID 32 (P): CB 32.073 32.073 32.179 -0.106 RESID 33 (R): N 114.830 114.830 116.644 -1.814 RESID 33 (R): HA 4.298 4.298 4.457 -0.159 RESID 33 (R): C 175.978 175.978 174.814 1.164 RESID 33 (R): CA 55.219 55.219 55.549 -0.330 RESID 33 (R): CB 30.192 30.192 30.908 -0.716 RESID 33 (R): H 7.627 7.627 8.252 -0.625 RESID 34 (F): N 121.713 121.713 121.310 0.403 RESID 34 (F): HA 4.373 4.373 4.367 0.006 RESID 34 (F): C 175.522 175.522 175.576 -0.054 RESID 34 (F): CA 58.188 58.188 58.449 -0.261 RESID 34 (F): CB 39.252 39.252 39.223 0.029 RESID 34 (F): H 7.435 7.435 8.136 -0.701 RESID 35 (D): N 128.517 128.517 127.640 0.877 RESID 35 (D): HA 4.542 4.542 4.941 -0.399 RESID 35 (D): C 175.542 175.542 176.451 -0.909 RESID 35 (D): CA 53.301 53.301 53.846 -0.545 RESID 35 (D): CB 39.897 39.897 41.264 -1.367 RESID 35 (D): H 7.716 7.716 8.909 -1.193 RESID 36 (R): N 123.319 123.319 122.234 1.085 RESID 36 (R): HA 3.591 3.591 4.555 -0.964 RESID 36 (R): C 177.713 177.713 177.889 -0.176 RESID 36 (R): CA 58.393 58.393 57.264 1.129 RESID 36 (R): CB 30.127 30.127 30.462 -0.335 RESID 36 (R): H 7.986 7.986 8.578 -0.592 RESID 37 (Q): N 115.995 115.995 118.663 -2.668 RESID 37 (Q): HA 4.216 4.216 4.227 -0.011 RESID 37 (Q): C 176.758 176.758 176.867 -0.109 RESID 37 (Q): CA 57.449 57.449 57.946 -0.497 RESID 37 (Q): CB 27.855 27.855 28.728 -0.873 RESID 37 (Q): H 8.404 8.404 8.277 0.127 RESID 38 (L): N 118.578 118.578 118.990 -0.412 RESID 38 (L): HA 3.877 3.877 4.383 -0.506 RESID 38 (L): C 174.588 174.588 176.272 -1.684 RESID 38 (L): CA 55.229 55.229 55.439 -0.210 RESID 38 (L): CB 42.962 42.962 42.769 0.193 RESID 38 (L): H 7.200 7.200 7.848 -0.648 RESID 39 (F): N 116.297 116.297 118.556 -2.259 RESID 39 (F): HA 4.654 4.654 4.669 -0.015 RESID 39 (F): C 174.819 174.819 174.684 0.135 RESID 39 (F): CA 56.468 56.468 57.425 -0.957 RESID 39 (F): CB 42.167 42.167 42.182 -0.015 RESID 39 (F): H 7.643 7.643 7.340 0.303 RESID 40 (A): N 129.265 129.265 127.778 1.487 RESID 40 (A): HA 4.362 4.362 4.662 -0.300 RESID 40 (A): C 179.902 179.902 176.206 3.696 RESID 40 (A): CA 53.050 53.050 51.575 1.475 RESID 40 (A): CB 19.621 19.621 18.885 0.736 RESID 40 (A): H 11.522 11.522 8.850 2.672 RESID 41 (C): N 119.133 119.133 121.551 -2.418 RESID 41 (C): HA 4.157 4.157 4.428 -0.271 RESID 41 (C): C 174.235 174.235 175.004 -0.769 RESID 41 (C): CA 58.841 58.841 59.116 -0.275 RESID 41 (C): CB 28.192 28.192 29.616 -1.424 RESID 41 (C): H 9.485 9.485 8.609 0.876 RESID 42 (R): N 122.708 122.708 122.189 0.519 RESID 42 (R): HA 4.452 4.452 4.440 0.012 RESID 42 (R): C 177.110 177.110 176.439 0.671 RESID 42 (R): CA 55.230 55.230 56.444 -1.214 RESID 42 (R): CB 29.559 29.559 30.755 -1.196 RESID 42 (R): H 8.436 8.436 8.662 -0.226 RESID 43 (G): N 108.436 108.436 108.156 0.280 RESID 43 (G): C 173.531 173.531 173.765 -0.234 RESID 43 (G): CA 45.512 45.512 44.999 0.513 RESID 43 (G): H 7.740 7.740 8.367 -0.627 RESID 44 (A): N 122.462 122.462 123.095 -0.633 RESID 44 (A): HA 4.518 4.518 4.620 -0.102 RESID 44 (A): C 176.735 176.735 176.272 0.463 RESID 44 (A): CA 52.442 52.442 51.724 0.718 RESID 44 (A): CB 20.752 20.752 20.727 0.025 RESID 44 (A): H 8.401 8.401 8.428 -0.027 RESID 45 (R): N 114.663 114.663 118.558 -3.895 RESID 45 (R): HA 4.981 4.981 4.607 0.374 RESID 45 (R): C 177.959 177.959 175.929 2.030 RESID 45 (R): CA 53.884 53.884 55.686 -1.802 RESID 45 (R): CB 32.076 32.076 32.949 -0.873 RESID 45 (R): H 8.016 8.016 7.741 0.275 RESID 46 (L): N 124.360 124.360 124.354 0.006 RESID 46 (L): HA 4.051 4.051 4.232 -0.181 RESID 46 (L): C 179.163 179.163 177.939 1.224 RESID 46 (L): CA 58.823 58.823 56.864 1.959 RESID 46 (L): CB 41.630 41.630 42.302 -0.672 RESID 46 (L): H 8.934 8.934 8.462 0.472 RESID 47 (G): N 103.202 103.202 106.442 -3.240 RESID 47 (G): C 175.652 175.652 175.549 0.103 RESID 47 (G): CA 46.941 46.941 47.120 -0.179 RESID 47 (G): H 9.370 9.370 8.718 0.652 RESID 48 (D): N 121.215 121.215 120.821 0.394 RESID 48 (D): HA 4.353 4.353 4.495 -0.142 RESID 48 (D): C 178.160 178.160 177.708 0.452 RESID 48 (D): CA 57.534 57.534 57.054 0.480 RESID 48 (D): CB 40.579 40.579 41.227 -0.648 RESID 48 (D): H 7.664 7.664 8.107 -0.443 RESID 49 (Y): N 120.041 120.041 119.728 0.313 RESID 49 (Y): HA 3.953 3.953 4.405 -0.452 RESID 49 (Y): C 177.558 177.558 178.195 -0.637 RESID 49 (Y): CA 60.713 60.713 60.716 -0.003 RESID 49 (Y): CB 37.613 37.613 38.812 -1.199 RESID 49 (Y): H 7.226 7.226 7.517 -0.291 RESID 50 (L): N 120.180 120.180 120.073 0.107 RESID 50 (L): HA 4.077 4.077 4.187 -0.110 RESID 50 (L): C 177.830 177.830 179.157 -1.327 RESID 50 (L): CA 58.139 58.139 57.305 0.834 RESID 50 (L): CB 41.229 41.229 40.888 0.341 RESID 50 (L): H 7.456 7.456 7.756 -0.300 RESID 51 (T): N 115.985 115.985 114.835 1.150 RESID 51 (T): HA 3.961 3.961 4.091 -0.130 RESID 51 (T): C 176.085 176.085 176.880 -0.795 RESID 51 (T): CA 66.997 66.997 66.929 0.068 RESID 51 (T): CB 68.571 68.571 68.549 0.022 RESID 51 (T): H 8.048 8.048 7.758 0.290 RESID 52 (E): N 121.979 121.979 120.431 1.548 RESID 52 (E): HA 4.183 4.183 4.188 -0.005 RESID 52 (E): C 178.558 178.558 178.380 0.178 RESID 52 (E): CA 60.443 60.443 59.084 1.359 RESID 52 (E): CB 28.770 28.770 29.546 -0.776 RESID 52 (E): H 7.467 7.467 7.784 -0.317 RESID 53 (A): N 123.055 123.055 122.793 0.262 RESID 53 (A): HA 4.332 4.332 4.180 0.152 RESID 53 (A): C 179.511 179.511 179.766 -0.255 RESID 53 (A): CA 55.429 55.429 55.185 0.244 RESID 53 (A): CB 17.029 17.029 18.241 -1.212 RESID 53 (A): H 8.063 8.063 7.653 0.410 RESID 54 (E): N 116.721 116.721 118.443 -1.722 RESID 54 (E): HA 3.898 3.898 4.097 -0.199 RESID 54 (E): C 180.024 180.024 179.128 0.896 RESID 54 (E): CA 60.324 60.324 59.150 1.174 RESID 54 (E): CB 28.967 28.967 29.814 -0.847 RESID 54 (E): H 8.396 8.396 8.078 0.318 RESID 55 (E): N 122.383 122.383 119.210 3.173 RESID 55 (E): HA 4.024 4.024 4.231 -0.207 RESID 55 (E): C 179.390 179.390 178.964 0.426 RESID 55 (E): CA 59.609 59.609 58.832 0.777 RESID 55 (E): CB 29.203 29.203 29.689 -0.486 RESID 55 (E): H 8.509 8.509 7.788 0.721 RESID 56 (S): N 118.392 118.392 115.484 2.908 RESID 56 (S): HA 3.806 3.806 4.670 -0.864 RESID 56 (S): C 176.327 176.327 176.191 0.136 RESID 56 (S): CA 62.239 62.239 61.955 0.284 RESID 56 (S): CB 63.549 63.549 63.234 0.315 RESID 56 (S): H 8.920 8.920 7.565 1.355 RESID 57 (L): N 122.726 122.726 121.069 1.657 RESID 57 (L): HA 4.069 4.069 4.218 -0.149 RESID 57 (L): C 178.015 178.015 178.596 -0.581 RESID 57 (L): CA 58.403 58.403 56.998 1.405 RESID 57 (L): CB 40.841 40.841 40.898 -0.057 RESID 57 (L): H 7.990 7.990 7.553 0.437 RESID 58 (T): N 117.384 117.384 112.898 4.486 RESID 58 (T): HA 4.237 4.237 4.173 0.064 RESID 58 (T): C 177.853 177.853 176.708 1.145 RESID 58 (T): CA 66.700 66.700 65.814 0.886 RESID 58 (T): CB 68.472 68.472 68.749 -0.277 RESID 58 (T): H 8.036 8.036 7.699 0.337 RESID 59 (H): N 121.598 121.598 120.606 0.992 RESID 59 (H): CA 58.257 58.257 58.294 -0.037 RESID 59 (H): CB 30.241 30.241 29.287 0.954 RESID 59 (H): H 8.306 8.306 7.806 0.500 RESID 61 (E): HA 3.731 3.731 3.960 -0.229 RESID 61 (E): C 178.397 178.397 178.460 -0.063 RESID 61 (E): CA 60.559 60.559 59.433 1.126 RESID 61 (E): CB 29.474 29.474 29.330 0.144 RESID 62 (A): N 120.523 120.523 121.847 -1.324 RESID 62 (A): HA 4.206 4.206 4.046 0.160 RESID 62 (A): C 178.841 178.841 178.962 -0.121 RESID 62 (A): CA 55.461 55.461 54.840 0.621 RESID 62 (A): CB 17.776 17.776 18.493 -0.717 RESID 62 (A): H 7.727 7.727 7.343 0.384 RESID 63 (A): N 120.024 120.024 119.697 0.327 RESID 63 (A): HA 4.182 4.182 4.038 0.144 RESID 63 (A): C 179.925 179.925 179.335 0.590 RESID 63 (A): CA 55.331 55.331 54.534 0.797 RESID 63 (A): CB 18.250 18.250 18.636 -0.386 RESID 63 (A): H 7.834 7.834 7.410 0.424 RESID 64 (V): N 119.517 119.517 118.656 0.861 RESID 64 (V): HA 3.517 3.517 3.737 -0.220 RESID 64 (V): C 179.711 179.711 177.497 2.214 RESID 64 (V): CA 66.214 66.214 65.290 0.924 RESID 64 (V): CB 31.623 31.623 31.287 0.336 RESID 64 (V): H 8.505 8.505 7.480 1.025 RESID 65 (N): N 119.510 119.510 116.971 2.539 RESID 65 (N): HA 4.443 4.443 4.342 0.101 RESID 65 (N): C 177.042 177.042 178.187 -1.145 RESID 65 (N): CA 55.956 55.956 55.988 -0.032 RESID 65 (N): CB 38.308 38.308 38.444 -0.136 RESID 65 (N): H 8.104 8.104 7.724 0.380 RESID 66 (Q): N 116.880 116.880 118.848 -1.968 RESID 66 (Q): HA 4.247 4.247 4.309 -0.062 RESID 66 (Q): C 176.836 176.836 177.095 -0.259 RESID 66 (Q): CA 56.373 56.373 57.841 -1.468 RESID 66 (Q): CB 29.380 29.380 29.516 -0.136 RESID 66 (Q): H 7.936 7.936 7.416 0.520 RESID 67 (G): N 108.555 108.555 107.972 0.583 RESID 67 (G): C 174.530 174.530 173.771 0.759 RESID 67 (G): CA 46.264 46.264 44.695 1.569 RESID 67 (G): H 7.878 7.878 7.900 -0.022 RESID 68 (D): N 119.205 119.205 121.751 -2.546 RESID 68 (D): HA 4.768 4.768 4.874 -0.106 RESID 68 (D): C 175.429 175.429 175.563 -0.134 RESID 68 (D): CA 52.329 52.329 53.944 -1.615 RESID 68 (D): CB 40.169 40.169 41.798 -1.629 RESID 68 (D): H 7.719 7.719 7.809 -0.090 RESID 69 (A): N 127.348 127.348 128.260 -0.912 RESID 69 (A): HA 3.926 3.926 4.220 -0.294 RESID 69 (A): C 180.433 180.433 178.912 1.521 RESID 69 (A): CA 55.674 55.674 54.638 1.036 RESID 69 (A): CB 19.046 19.046 18.946 0.100 RESID 69 (A): H 8.192 8.192 8.774 -0.582 RESID 70 (T): N 114.481 114.481 113.491 0.990 RESID 70 (T): HA 4.002 4.002 4.096 -0.094 RESID 70 (T): C 176.469 176.469 176.397 0.072 RESID 70 (T): CA 66.005 66.005 66.233 -0.228 RESID 70 (T): CB 68.600 68.600 68.719 -0.119 RESID 70 (T): H 8.411 8.411 8.521 -0.110 RESID 71 (R): N 123.465 123.465 121.003 2.462 RESID 71 (R): HA 4.146 4.146 4.495 -0.349 RESID 71 (R): C 178.134 178.134 178.703 -0.569 RESID 71 (R): CA 58.685 58.685 58.907 -0.222 RESID 71 (R): CB 30.608 30.608 30.056 0.552 RESID 71 (R): H 7.479 7.479 7.720 -0.241 RESID 72 (V): N 118.464 118.464 120.227 -1.763 RESID 72 (V): HA 3.317 3.317 3.781 -0.464 RESID 72 (V): C 176.705 176.705 177.646 -0.941 RESID 72 (V): CA 67.074 67.074 66.371 0.703 RESID 72 (V): CB 31.990 31.990 31.902 0.088 RESID 72 (V): H 8.226 8.226 7.485 0.741 RESID 73 (A): N 118.705 118.705 122.747 -4.042 RESID 73 (A): HA 4.004 4.004 4.112 -0.108 RESID 73 (A): C 180.225 180.225 179.264 0.961 RESID 73 (A): CA 55.396 55.396 55.041 0.355 RESID 73 (A): CB 18.051 18.051 18.560 -0.509 RESID 73 (A): H 7.569 7.569 7.792 -0.223 RESID 74 (W): N 117.992 117.992 120.038 -2.046 RESID 74 (W): HA 4.290 4.290 4.407 -0.117 RESID 74 (W): C 179.152 179.152 177.361 1.791 RESID 74 (W): CA 61.147 61.147 59.581 1.566 RESID 74 (W): CB 29.408 29.408 29.148 0.260 RESID 74 (W): H 7.698 7.698 8.041 -0.343 RESID 75 (L): N 120.018 120.018 120.734 -0.716 RESID 75 (L): HA 3.802 3.802 3.464 0.338 RESID 75 (L): C 179.167 179.167 178.472 0.695 RESID 75 (L): CA 57.770 57.770 57.047 0.723 RESID 75 (L): CB 43.478 43.478 41.667 1.811 RESID 75 (L): H 8.701 8.701 7.378 1.323 RESID 76 (A): N 121.674 121.674 121.553 0.121 RESID 76 (A): HA 3.849 3.849 3.914 -0.065 RESID 76 (A): C 179.966 179.966 179.663 0.303 RESID 76 (A): CA 55.837 55.837 55.111 0.726 RESID 76 (A): CB 18.139 18.139 18.092 0.047 RESID 76 (A): H 8.918 8.918 8.030 0.888 RESID 77 (E): N 118.509 118.509 118.213 0.296 RESID 77 (E): HA 3.909 3.909 4.010 -0.101 RESID 77 (E): C 178.967 178.967 179.121 -0.154 RESID 77 (E): CA 59.363 59.363 59.307 0.056 RESID 77 (E): CB 29.436 29.436 29.612 -0.176 RESID 77 (E): H 7.495 7.495 7.970 -0.475 RESID 78 (R): N 121.040 121.040 119.517 1.523 RESID 78 (R): HA 3.796 3.796 4.036 -0.240 RESID 78 (R): C 178.108 178.108 178.444 -0.336 RESID 78 (R): CA 58.581 58.581 58.874 -0.293 RESID 78 (R): CB 29.491 29.491 29.973 -0.482 RESID 78 (R): H 7.709 7.709 7.537 0.172 RESID 79 (L): N 119.560 119.560 120.210 -0.650 RESID 79 (L): HA 4.253 4.253 4.016 0.237 RESID 79 (L): C 178.451 178.451 178.129 0.322 RESID 79 (L): CA 57.432 57.432 57.512 -0.080 RESID 79 (L): CB 41.446 41.446 41.963 -0.517 RESID 79 (L): H 8.562 8.562 7.864 0.698 RESID 80 (A): N 120.047 120.047 120.642 -0.595 RESID 80 (A): HA 3.822 3.822 4.004 -0.182 RESID 80 (A): C 179.778 179.778 179.393 0.385 RESID 80 (A): CA 56.013 56.013 54.917 1.096 RESID 80 (A): CB 17.750 17.750 18.079 -0.330 RESID 80 (A): H 8.073 8.073 7.654 0.419 RESID 81 (A): N 119.605 119.605 120.680 -1.075 RESID 81 (A): HA 4.121 4.121 4.336 -0.215 RESID 81 (A): C 180.969 180.969 179.704 1.265 RESID 81 (A): CA 55.027 55.027 54.414 0.613 RESID 81 (A): CB 18.265 18.265 18.614 -0.349 RESID 81 (A): H 7.517 7.517 7.592 -0.075 RESID 82 (Q): N 120.268 120.268 117.692 2.576 RESID 82 (Q): HA 3.577 3.577 4.058 -0.481 RESID 82 (Q): C 178.713 178.713 178.508 0.205 RESID 82 (Q): CA 59.724 59.724 58.517 1.208 RESID 82 (Q): CB 28.109 28.109 28.735 -0.626 RESID 82 (Q): H 8.290 8.290 7.612 0.678 RESID 83 (I): N 118.450 118.450 120.921 -2.471 RESID 83 (I): HA 3.541 3.541 3.620 -0.079 RESID 83 (I): C 177.811 177.811 177.867 -0.056 RESID 83 (I): CA 65.755 65.755 65.292 0.463 RESID 83 (I): CB 38.379 38.379 37.830 0.549 RESID 83 (I): H 8.779 8.779 7.555 1.224 RESID 84 (E): N 118.709 118.709 119.046 -0.337 RESID 84 (E): HA 3.953 3.953 4.007 -0.054 RESID 84 (E): C 178.940 178.940 179.124 -0.184 RESID 84 (E): CA 59.557 59.557 59.347 0.210 RESID 84 (E): CB 29.321 29.321 29.183 0.138 RESID 84 (E): H 7.885 7.885 7.713 0.172 RESID 85 (A): N 120.392 120.392 122.137 -1.745 RESID 85 (A): HA 4.156 4.156 4.204 -0.048 RESID 85 (A): C 181.291 181.291 179.802 1.489 RESID 85 (A): CA 55.262 55.262 54.869 0.393 RESID 85 (A): CB 18.839 18.839 18.712 0.127 RESID 85 (A): H 8.013 8.013 7.588 0.425 RESID 86 (L): N 118.589 118.589 118.320 0.269 RESID 86 (L): HA 4.051 4.051 4.251 -0.200 RESID 86 (L): C 178.323 178.323 179.312 -0.989 RESID 86 (L): CA 58.121 58.121 57.216 0.905 RESID 86 (L): CB 42.757 42.757 41.254 1.504 RESID 86 (L): H 8.266 8.266 8.006 0.260 RESID 87 (Q): N 119.915 119.915 117.804 2.111 RESID 87 (Q): HA 3.716 3.716 3.999 -0.283 RESID 87 (Q): C 178.971 178.971 178.580 0.391 RESID 87 (Q): CA 59.810 59.810 59.025 0.785 RESID 87 (Q): CB 28.316 28.316 28.622 -0.306 RESID 87 (Q): H 8.933 8.933 7.908 1.025 RESID 88 (R): N 118.312 118.312 119.250 -0.938 RESID 88 (R): HA 4.058 4.058 4.136 -0.078 RESID 88 (R): C 179.306 179.306 178.506 0.800 RESID 88 (R): CA 59.434 59.434 59.030 0.404 RESID 88 (R): CB 30.288 30.288 30.471 -0.183 RESID 88 (R): H 7.975 7.975 7.713 0.262 RESID 89 (E): N 119.678 119.678 118.837 0.841 RESID 89 (E): HA 4.180 4.180 4.170 0.010 RESID 89 (E): C 178.781 178.781 177.670 1.111 RESID 89 (E): CA 58.180 58.180 58.680 -0.500 RESID 89 (E): CB 29.526 29.526 29.688 -0.162 RESID 89 (E): H 7.729 7.729 7.582 0.147 RESID 90 (A): N 121.010 121.010 120.575 0.435 RESID 90 (A): HA 3.918 3.918 4.292 -0.374 RESID 90 (A): C 177.601 177.601 179.033 -1.432 RESID 90 (A): CA 54.499 54.499 54.244 0.255 RESID 90 (A): CB 18.320 18.320 18.693 -0.373 RESID 90 (A): H 8.294 8.294 7.847 0.447 RESID 91 (A): N 119.888 119.888 121.141 -1.253 RESID 91 (A): HA 4.167 4.167 4.117 0.050 RESID 91 (A): C 179.459 179.459 179.327 0.132 RESID 91 (A): CA 54.453 54.453 54.903 -0.450 RESID 91 (A): CB 18.452 18.452 18.542 -0.090 RESID 91 (A): H 7.809 7.809 7.603 0.206 RESID 92 (T): N 112.361 112.361 111.363 0.998 RESID 92 (T): HA 4.079 4.079 4.126 -0.047 RESID 92 (T): C 175.581 175.581 176.347 -0.766 RESID 92 (T): CA 64.462 64.462 64.731 -0.269 RESID 92 (T): CB 69.311 69.311 68.350 0.961 RESID 92 (T): H 7.746 7.746 7.682 0.064 RESID 93 (A): N 124.435 124.435 123.829 0.606 RESID 93 (A): HA 4.160 4.160 4.337 -0.177 RESID 93 (A): C 178.916 178.916 178.746 0.170 RESID 93 (A): CA 54.192 54.192 54.597 -0.405 RESID 93 (A): CB 19.195 19.195 18.101 1.094 RESID 93 (A): H 8.014 8.014 7.710 0.304 RESID 94 (T): N 111.825 111.825 110.303 1.522 RESID 94 (T): HA 4.081 4.081 4.063 0.018 RESID 94 (T): C 175.073 175.073 175.289 -0.216 RESID 94 (T): CA 63.792 63.792 64.135 -0.342 RESID 94 (T): CB 69.500 69.500 69.224 0.276 RESID 94 (T): H 7.831 7.831 7.708 0.123 RESID 95 (L): N 122.996 122.996 121.504 1.492 RESID 95 (L): HA 4.220 4.220 4.403 -0.183 RESID 95 (L): C 177.650 177.650 177.733 -0.083 RESID 95 (L): CA 56.214 56.214 56.415 -0.201 RESID 95 (L): CB 42.163 42.163 42.603 -0.440 RESID 95 (L): H 7.725 7.725 7.166 0.559 RESID 96 (R): N 119.935 119.935 118.933 1.002 RESID 96 (R): CA 56.498 56.498 57.618 -1.120 RESID 96 (R): CB 30.354 30.354 29.803 0.551 RESID 96 (R): H 7.986 7.986 7.592 0.394 RESID 97 (R): HA 4.214 4.214 4.277 -0.063 RESID 97 (R): C 176.534 176.534 177.240 -0.706 RESID 97 (R): CA 57.993 57.993 57.943 0.050 RESID 97 (R): CB 30.462 30.462 29.535 0.927 RESID 98 (H): N 120.885 120.885 118.426 2.459 RESID 98 (H): HA 4.531 4.531 4.290 0.241 RESID 98 (H): C 175.616 175.616 175.514 0.102 RESID 98 (H): CA 56.712 56.712 58.941 -2.229 RESID 98 (H): CB 30.436 30.436 30.377 0.059 RESID 98 (H): H 7.985 7.985 7.816 0.169 RESID 99 (E): N 121.579 121.579 116.898 4.681 RESID 99 (E): HA 4.170 4.170 4.414 -0.244 RESID 99 (E): C 176.359 176.359 177.809 -1.450 RESID 99 (E): CA 57.113 57.113 56.845 0.268 RESID 99 (E): CB 30.204 30.204 30.716 -0.512 RESID 99 (E): H 8.333 8.333 7.714 0.619 RESID 100 (N): N 118.944 118.944 119.724 -0.780 RESID 100 (N): HA 4.622 4.622 4.435 0.187 RESID 100 (N): C 175.239 175.239 176.852 -1.613 RESID 100 (N): CA 53.455 53.455 56.132 -2.677 RESID 100 (N): CB 38.866 38.866 38.239 0.627 RESID 100 (N): H 8.394 8.394 8.746 -0.352 RESID 101 (A): N 123.286 123.286 119.646 3.640 RESID 101 (A): HA 4.161 4.161 4.406 -0.245 RESID 101 (A): C 177.232 177.232 179.042 -1.810 RESID 101 (A): CA 53.210 53.210 53.798 -0.588 RESID 101 (A): CB 19.177 19.177 19.162 0.015 RESID 101 (A): H 8.063 8.063 7.871 0.192 RESID 102 (H): N 116.894 116.894 117.172 -0.278 RESID 102 (H): HA 4.556 4.556 4.492 0.064 RESID 102 (H): C 178.255 178.255 176.022 2.233 RESID 102 (H): CA 58.376 58.376 57.950 0.426 RESID 102 (H): CB 30.152 30.152 29.941 0.211 RESID 102 (H): H 8.200 8.200 7.971 0.229 RESID 103 (L): N 124.186 124.186 120.293 3.893 RESID 103 (L): HA 4.090 4.090 4.293 -0.203 RESID 103 (L): CA 58.459 58.459 57.648 0.811 RESID 103 (L): CB 41.211 41.211 40.448 0.763 RESID 103 (L): H 8.661 8.661 7.607 1.054 RESID 104 (P): HA 4.309 4.309 4.540 -0.231 RESID 104 (P): C 177.863 177.863 177.057 0.806 RESID 104 (P): CA 64.059 64.059 62.719 1.340 RESID 104 (P): CB 31.861 31.861 32.200 -0.339 RESID 105 (G): N 108.757 108.757 107.446 1.311 RESID 105 (G): C 175.315 175.315 174.234 1.081 RESID 105 (G): CA 46.047 46.047 43.599 2.448 RESID 105 (G): H 8.699 8.699 7.468 1.231 RESID 106 (G): N 108.954 108.954 107.707 1.247 RESID 106 (G): CA 46.566 46.566 45.410 1.155 RESID 106 (G): H 8.267 8.267 8.501 -0.234 RESID 108 (L): HA 4.004 4.004 4.061 -0.057 RESID 108 (L): C 178.535 178.535 178.362 0.173 RESID 108 (L): CA 57.940 57.940 57.390 0.550 RESID 108 (L): CB 42.040 42.040 41.234 0.806 RESID 109 (H): N 117.872 117.872 118.936 -1.064 RESID 109 (H): HA 4.074 4.074 4.414 -0.340 RESID 109 (H): C 178.079 178.079 177.548 0.531 RESID 109 (H): CA 60.604 60.604 59.412 1.192 RESID 109 (H): CB 30.100 30.100 29.495 0.605 RESID 109 (H): H 8.122 8.122 8.586 -0.464 RESID 110 (A): N 122.573 122.573 121.530 1.043 RESID 110 (A): HA 4.144 4.144 4.236 -0.092 RESID 110 (A): C 179.952 179.952 180.333 -0.381 RESID 110 (A): CA 54.979 54.979 55.028 -0.049 RESID 110 (A): CB 17.982 17.982 18.519 -0.537 RESID 110 (A): H 7.850 7.850 8.630 -0.780 RESID 111 (R): N 119.357 119.357 118.941 0.416 RESID 111 (R): HA 3.888 3.888 4.238 -0.350 RESID 111 (R): C 177.596 177.596 179.030 -1.434 RESID 111 (R): CA 58.417 58.417 58.792 -0.375 RESID 111 (R): CB 30.090 30.090 30.096 -0.006 RESID 111 (R): H 7.904 7.904 7.534 0.370 RESID 112 (L): N 119.046 119.046 119.933 -0.887 RESID 112 (L): HA 4.013 4.013 4.027 -0.014 RESID 112 (L): C 178.001 178.001 178.829 -0.828 RESID 112 (L): CA 58.597 58.597 58.382 0.215 RESID 112 (L): CB 41.529 41.529 41.925 -0.396 RESID 112 (L): H 8.174 8.174 8.181 -0.007 RESID 113 (A): N 119.436 119.436 119.264 0.172 RESID 113 (A): CA 55.060 55.060 55.035 0.025 RESID 113 (A): CB 17.887 17.887 18.478 -0.591 RESID 113 (A): H 7.676 7.676 8.178 -0.502 RESID 121 (R): HA 4.077 4.077 4.118 -0.041 RESID 121 (R): C 179.291 179.291 178.678 0.613 RESID 121 (R): CA 59.527 59.527 58.834 0.693 RESID 121 (R): CB 30.210 30.210 30.062 0.148 RESID 122 (L): N 121.026 121.026 119.630 1.396 RESID 122 (L): HA 3.966 3.966 4.081 -0.115 RESID 122 (L): C 179.517 179.517 179.211 0.306 RESID 122 (L): CA 58.000 58.000 57.691 0.309 RESID 122 (L): CB 42.883 42.883 41.823 1.060 RESID 122 (L): H 8.661 8.661 7.585 1.077 RESID 123 (L): N 119.671 119.671 118.546 1.125 RESID 123 (L): HA 3.901 3.901 3.986 -0.085 RESID 123 (L): C 179.233 179.233 178.619 0.614 RESID 123 (L): CA 58.229 58.229 57.389 0.840 RESID 123 (L): CB 42.000 42.000 41.668 0.332 RESID 123 (L): H 8.579 8.579 7.739 0.840 RESID 124 (A): N 121.750 121.750 122.492 -0.742 RESID 124 (A): HA 4.178 4.178 3.960 0.218 RESID 124 (A): C 181.255 181.255 179.656 1.599 RESID 124 (A): CA 55.338 55.338 55.026 0.312 RESID 124 (A): CB 17.837 17.837 18.030 -0.193 RESID 124 (A): H 7.780 7.780 7.486 0.294 RESID 125 (M): N 118.687 118.687 117.022 1.665 RESID 125 (M): HA 4.127 4.127 4.074 0.053 RESID 125 (M): C 178.615 178.615 178.727 -0.112 RESID 125 (M): CA 59.278 59.278 59.078 0.200 RESID 125 (M): CB 34.085 34.085 32.710 1.375 RESID 125 (M): H 8.104 8.104 7.774 0.330 RESID 126 (K): N 121.762 121.762 118.269 3.493 RESID 126 (K): HA 3.700 3.700 3.931 -0.231 RESID 126 (K): C 177.479 177.479 178.869 -1.390 RESID 126 (K): CA 60.775 60.775 59.663 1.112 RESID 126 (K): CB 32.952 32.952 32.084 0.868 RESID 126 (K): H 8.824 8.824 7.535 1.289 RESID 127 (N): N 117.520 117.520 118.308 -0.788 RESID 127 (N): CA 56.627 56.627 56.395 0.232 RESID 127 (N): CB 38.716 38.716 38.643 0.073 RESID 127 (N): H 8.578 8.578 8.105 0.473 RESID 130 (E): C 179.911 179.911 179.102 0.809 RESID 130 (E): CA 60.226 60.226 59.451 0.775 RESID 131 (Q): N 120.204 120.204 118.544 1.660 RESID 131 (Q): HA 4.075 4.075 4.059 0.016 RESID 131 (Q): C 178.766 178.766 178.626 0.140 RESID 131 (Q): CA 59.058 59.058 58.816 0.242 RESID 131 (Q): CB 28.111 28.111 28.627 -0.516 RESID 131 (Q): H 7.990 7.990 7.711 0.279 RESID 132 (R): N 118.672 118.672 119.598 -0.926 RESID 132 (R): CA 58.869 58.869 59.266 -0.397 RESID 132 (R): CB 30.943 30.943 30.305 0.638 RESID 132 (R): H 7.697 7.697 7.605 0.092 RESID 134 (A): HA 3.900 3.900 3.744 0.156 RESID 134 (A): C 178.828 178.828 178.905 -0.077 RESID 134 (A): CA 54.432 54.432 54.423 0.009 RESID 134 (A): CB 18.043 18.043 18.368 -0.325 RESID 135 (E): N 115.151 115.151 117.048 -1.897 RESID 135 (E): HA 4.027 4.027 4.156 -0.129 RESID 135 (E): C 177.360 177.360 178.359 -0.999 RESID 135 (E): CA 58.338 58.338 57.845 0.493 RESID 135 (E): CB 30.388 30.388 30.334 0.054 RESID 135 (E): H 7.148 7.148 7.798 -0.650 RESID 136 (R): N 116.876 116.876 117.760 -0.884 RESID 136 (R): HA 4.219 4.219 4.349 -0.130 RESID 136 (R): C 175.302 175.302 176.438 -1.136 RESID 136 (R): CA 56.057 56.057 56.440 -0.383 RESID 136 (R): CB 31.929 31.929 31.556 0.373 RESID 136 (R): H 7.712 7.712 7.662 0.050 RESID 137 (H): N 120.683 120.683 116.614 4.069 RESID 137 (H): HA 3.452 3.452 3.939 -0.487 RESID 137 (H): C 174.329 174.329 174.238 0.091 RESID 137 (H): CA 55.542 55.542 57.286 -1.744 RESID 137 (H): CB 26.790 26.790 27.145 -0.355 RESID 137 (H): H 8.557 8.557 7.594 0.963 RESID 138 (D): N 121.628 121.628 120.341 1.287 RESID 138 (D): HA 4.950 4.950 4.958 -0.008 RESID 138 (D): CA 52.035 52.035 53.652 -1.617 RESID 138 (D): CB 43.368 43.368 41.802 1.566 RESID 138 (D): H 7.174 7.174 8.138 -0.964 RESID 139 (P): HA 4.510 4.510 4.336 0.174 RESID 139 (P): C 179.265 179.265 178.120 1.145 RESID 139 (P): CA 64.951 64.951 65.185 -0.234 RESID 139 (P): CB 32.417 32.417 32.014 0.403 RESID 140 (Q): N 118.823 118.823 116.443 2.380 RESID 140 (Q): HA 4.088 4.088 4.160 -0.072 RESID 140 (Q): C 179.061 179.061 178.290 0.771 RESID 140 (Q): CA 58.815 58.815 58.962 -0.146 RESID 140 (Q): CB 27.887 27.887 28.377 -0.490 RESID 140 (Q): H 8.669 8.669 8.767 -0.098 RESID 141 (L): N 120.109 120.109 118.362 1.747 RESID 141 (L): HA 4.151 4.151 4.512 -0.361 RESID 141 (L): C 178.743 178.743 178.553 0.190 RESID 141 (L): CA 57.359 57.359 56.807 0.552 RESID 141 (L): CB 42.759 42.759 41.578 1.181 RESID 141 (L): H 7.661 7.661 7.548 0.113 RESID 142 (A): N 120.460 120.460 122.545 -2.085 RESID 142 (A): HA 3.613 3.613 3.799 -0.186 RESID 142 (A): C 180.268 180.268 179.340 0.928 RESID 142 (A): CA 55.433 55.433 54.601 0.832 RESID 142 (A): CB 17.591 17.591 18.337 -0.746 RESID 142 (A): H 7.437 7.437 7.763 -0.326 RESID 143 (R): N 117.259 117.259 118.035 -0.776 RESID 143 (R): CA 59.331 59.331 59.745 -0.414 RESID 143 (R): H 7.534 7.534 7.981 -0.447 RESID 144 (E): C 179.443 179.443 179.120 0.323 RESID 144 (E): CA 59.745 59.745 59.138 0.607 RESID 144 (E): H 7.810 7.810 7.550 0.260 RESID 145 (I): N 121.035 121.035 119.639 1.396 RESID 145 (I): HA 3.410 3.410 3.628 -0.218 RESID 145 (I): C 177.819 177.819 177.943 -0.124 RESID 145 (I): CA 66.770 66.770 65.644 1.126 RESID 145 (I): CB 38.000 38.000 37.932 0.068 RESID 145 (I): H 8.316 8.316 8.245 0.071 RESID 146 (T): N 116.220 116.220 116.118 0.102 RESID 146 (T): HA 3.983 3.983 3.907 0.076 RESID 146 (T): C 176.625 176.625 176.254 0.371 RESID 146 (T): CA 66.794 66.794 67.541 -0.747 RESID 146 (T): CB 68.784 68.784 68.626 0.158 RESID 146 (T): H 7.952 7.952 7.485 0.467 RESID 147 (A): N 123.814 123.814 123.710 0.104 RESID 147 (A): CA 55.152 55.152 54.812 0.340 RESID 147 (A): CB 18.042 18.042 18.301 -0.259 RESID 147 (A): H 7.770 7.770 7.704 0.066 RESID 149 (D): HA 4.467 4.467 4.337 0.130 RESID 149 (D): C 179.324 179.324 178.435 0.889 RESID 149 (D): CA 56.626 56.626 58.310 -1.684 RESID 149 (D): CB 40.891 40.891 40.637 0.254 RESID 150 (E): N 120.914 120.914 119.649 1.265 RESID 150 (E): HA 4.071 4.071 4.127 -0.056 RESID 150 (E): C 179.556 179.556 178.969 0.587 RESID 150 (E): CA 59.908 59.908 58.860 1.048 RESID 150 (E): CB 29.215 29.215 29.742 -0.527 RESID 150 (E): H 7.982 7.982 7.561 0.421 RESID 151 (R): N 119.607 119.607 119.180 0.427 RESID 151 (R): HA 3.935 3.935 4.129 -0.194 RESID 151 (R): C 179.660 179.660 178.896 0.764 RESID 151 (R): CA 59.742 59.742 58.284 1.458 RESID 151 (R): CB 30.972 30.972 29.982 0.990 RESID 151 (R): H 7.841 7.841 7.521 0.320 RESID 152 (L): N 123.664 123.664 119.819 3.845 RESID 152 (L): HA 3.856 3.856 4.201 -0.345 RESID 152 (L): C 178.669 178.669 177.980 0.689 RESID 152 (L): CA 58.514 58.514 58.592 -0.077 RESID 152 (L): CB 42.154 42.154 41.825 0.329 RESID 152 (L): H 8.990 8.990 7.978 1.012 RESID 153 (T): N 118.182 118.182 112.064 6.118 RESID 153 (T): HA 3.820 3.820 4.163 -0.343 RESID 153 (T): C 177.109 177.109 176.448 0.661 RESID 153 (T): CA 67.143 67.143 65.370 1.774 RESID 153 (T): CB 68.466 68.466 68.408 0.058 RESID 153 (T): H 8.466 8.466 7.618 0.848 RESID 154 (R): N 121.725 121.725 122.149 -0.424 RESID 154 (R): HA 4.039 4.039 4.172 -0.133 RESID 154 (R): C 178.900 178.900 178.619 0.281 RESID 154 (R): CA 59.984 59.984 59.336 0.648 RESID 154 (R): H 7.819 7.819 8.114 -0.295 RESID 155 (C): N 121.649 121.649 117.533 4.116 RESID 155 (C): HA 4.081 4.081 4.115 -0.034 RESID 155 (C): C 176.250 176.250 176.063 0.187 RESID 155 (C): CA 62.185 62.185 63.662 -1.477 RESID 155 (C): CB 26.681 26.681 27.349 -0.668 RESID 155 (C): H 8.348 8.348 8.135 0.213 RESID 156 (R): N 119.140 119.140 120.580 -1.440 RESID 156 (R): HA 3.909 3.909 3.804 0.105 RESID 156 (R): C 179.713 179.713 178.012 1.701 RESID 156 (R): CA 60.642 60.642 59.609 1.033 RESID 156 (R): CB 29.554 29.554 29.969 -0.415 RESID 156 (R): H 8.750 8.750 7.576 1.174 RESID 157 (T): N 118.686 118.686 115.601 3.085 RESID 157 (T): HA 4.212 4.212 3.998 0.214 RESID 157 (T): C 175.633 175.633 175.986 -0.353 RESID 157 (T): CA 66.644 66.644 66.844 -0.200 RESID 157 (T): CB 68.616 68.616 68.385 0.231 RESID 157 (T): H 8.262 8.262 7.561 0.701 RESID 158 (A): N 125.837 125.837 123.895 1.942 RESID 158 (A): C 181.302 181.302 179.587 1.715 RESID 158 (A): CA 55.429 55.429 54.798 0.631 RESID 158 (A): CB 16.778 16.778 18.111 -1.333 RESID 158 (A): H 7.578 7.578 7.396 0.182 RESID 159 (I): N 122.301 122.301 119.346 2.955 RESID 159 (I): HA 3.384 3.384 3.623 -0.239 RESID 159 (I): C 176.987 176.987 177.999 -1.012 RESID 159 (I): CA 66.971 66.971 64.757 2.214 RESID 159 (I): H 8.488 8.488 7.867 0.621 RESID 160 (A): N 122.204 122.204 122.257 -0.053 RESID 160 (A): CA 55.284 55.284 54.717 0.567 RESID 160 (A): CB 17.952 17.952 18.547 -0.595 RESID 160 (A): H 7.918 7.918 7.797 0.121 RESID 164 (R): HA 4.101 4.101 4.300 -0.199 RESID 164 (R): C 178.642 178.642 178.518 0.124 RESID 164 (R): CA 58.824 58.824 59.220 -0.396 RESID 164 (R): CB 30.200 30.200 30.202 -0.002 RESID 164 (R): H 7.960 7.960 7.640 0.320 RESID 165 (A): N 122.080 122.080 122.117 -0.037 RESID 165 (A): HA 4.117 4.117 4.155 -0.038 RESID 165 (A): C 180.031 180.031 179.113 0.918 RESID 165 (A): CA 54.751 54.751 54.752 -0.001 RESID 165 (A): CB 18.680 18.680 18.349 0.331 RESID 165 (A): H 7.642 7.642 7.550 0.092 RESID 166 (L): N 118.952 118.952 117.846 1.106 RESID 166 (L): CA 57.102 57.102 57.342 -0.240 RESID 166 (L): CB 42.559 42.559 42.001 0.558 RESID 166 (L): H 7.997 7.997 7.489 0.508 RESID 167 (E): HA 4.037 4.037 4.004 0.033 RESID 167 (E): C 177.524 177.524 179.329 -1.805 RESID 167 (E): CA 58.378 58.378 59.351 -0.973 RESID 167 (E): CB 29.797 29.797 29.559 0.238 RESID 168 (R): N 117.043 117.043 118.220 -1.177 RESID 168 (R): HA 4.228 4.228 4.225 0.003 RESID 168 (R): C 176.836 176.836 177.283 -0.447 RESID 168 (R): CA 57.002 57.002 57.221 -0.219 RESID 168 (R): CB 30.553 30.553 30.919 -0.366 RESID 168 (R): H 7.561 7.561 7.531 0.030 RESID 169 (I): N 118.035 118.035 116.428 1.607 RESID 169 (I): HA 4.218 4.218 3.842 0.376 RESID 169 (I): C 176.330 176.330 176.246 0.084 RESID 169 (I): CA 61.797 61.797 62.677 -0.880 RESID 169 (I): CB 38.625 38.625 35.616 3.009 RESID 169 (I): H 7.581 7.581 7.887 -0.306 RESID 170 (T): N 116.777 116.777 112.513 4.264 RESID 170 (T): HA 4.284 4.284 4.311 -0.027 RESID 170 (T): C 173.561 173.561 174.205 -0.644 RESID 170 (T): CA 62.181 62.181 61.769 0.412 RESID 170 (T): CB 69.953 69.953 69.596 0.357 RESID 170 (T): H 7.915 7.915 8.161 -0.246 N HA C CA CB H RESID 5 (L): -3.961 ----- ----- 0.736 -1.083 -0.685 RESID 6 (L): ----- ----- -0.827 -0.082 1.168 ----- RESID 7 (L): -0.919 -0.113 -1.253 0.330 0.319 -0.209 RESID 8 (Q): -0.559 -0.136 0.323 -0.328 -0.353 -0.868 RESID 9 (S): -2.726 -0.022 -3.086 -1.125 -0.031 0.464 RESID 10 (L): -0.672 ----- -1.343 0.463 -0.464 -0.093 RESID 11 (K): 0.844 -0.215 0.682 1.563 0.365 0.676 RESID 12 (T): 0.452 -0.144 0.623 0.545 0.558 0.179 RESID 13 (R): 0.617 0.009 0.634 0.372 1.410 0.254 RESID 14 (V): 0.910 -0.223 -0.039 1.230 -0.466 1.084 RESID 15 (A): 1.408 0.147 0.962 0.785 -0.584 0.294 RESID 16 (A): 0.778 -0.255 -1.273 0.373 -0.503 0.224 RESID 17 (L): 2.019 0.062 0.095 0.104 0.372 0.351 RESID 18 (H): -0.164 -0.046 1.097 0.163 -1.156 0.262 RESID 19 (T): 1.882 -0.018 -0.344 1.190 -0.021 -0.054 RESID 20 (L): 0.627 -0.233 0.274 1.096 0.383 0.146 RESID 21 (I): 0.961 -0.524 0.180 1.813 -0.165 0.824 RESID 22 (G): -2.200 ----- ----- 1.098 ----- -0.385 RESID 23 (P): ----- 0.109 -0.445 0.238 1.022 ----- RESID 24 (L): 1.084 0.065 0.554 -1.100 1.071 0.197 RESID 25 (A): 0.094 -0.358 -0.124 0.191 0.343 0.095 RESID 26 (S): -1.572 -0.220 -0.503 -0.428 -0.092 -0.063 RESID 27 (Q): 0.735 ----- ----- 1.812 0.618 0.037 RESID 30 (F): ----- -0.200 0.902 -1.553 0.220 ----- RESID 31 (S): 0.979 ----- ----- 1.343 -1.488 2.235 RESID 32 (P): ----- -0.180 0.016 0.152 -0.106 ----- RESID 33 (R): -1.814 -0.159 1.164 -0.330 -0.716 -0.625 RESID 34 (F): 0.403 0.006 -0.054 -0.261 0.029 -0.701 RESID 35 (D): 0.877 -0.399 -0.909 -0.545 -1.367 -1.193 RESID 36 (R): 1.085 -0.964 -0.176 1.129 -0.335 -0.592 RESID 37 (Q): -2.668 -0.011 -0.109 -0.497 -0.873 0.127 RESID 38 (L): -0.412 -0.506 -1.684 -0.210 0.193 -0.648 RESID 39 (F): -2.259 -0.015 0.135 -0.957 -0.015 0.303 RESID 40 (A): 1.487 -0.300 3.696 1.475 0.736 2.672 RESID 41 (C): -2.418 -0.271 -0.769 -0.275 -1.424 0.876 RESID 42 (R): 0.519 0.012 0.671 -1.214 -1.196 -0.226 RESID 43 (G): 0.280 ----- -0.234 0.513 ----- -0.627 RESID 44 (A): -0.633 -0.102 0.463 0.718 0.025 -0.027 RESID 45 (R): -3.895 0.374 2.030 -1.802 -0.873 0.275 RESID 46 (L): 0.006 -0.181 1.224 1.959 -0.672 0.472 RESID 47 (G): -3.240 ----- 0.103 -0.179 ----- 0.652 RESID 48 (D): 0.394 -0.142 0.452 0.480 -0.648 -0.443 RESID 49 (Y): 0.313 -0.452 -0.637 -0.003 -1.199 -0.291 RESID 50 (L): 0.107 -0.110 -1.327 0.834 0.341 -0.300 RESID 51 (T): 1.150 -0.130 -0.795 0.068 0.022 0.290 RESID 52 (E): 1.548 -0.005 0.178 1.359 -0.776 -0.317 RESID 53 (A): 0.262 0.152 -0.255 0.244 -1.212 0.410 RESID 54 (E): -1.722 -0.199 0.896 1.174 -0.847 0.318 RESID 55 (E): 3.173 -0.207 0.426 0.777 -0.486 0.721 RESID 56 (S): 2.908 -0.864 0.136 0.284 0.315 1.355 RESID 57 (L): 1.657 -0.149 -0.581 1.405 -0.057 0.437 RESID 58 (T): 4.486 0.064 1.145 0.886 -0.277 0.337 RESID 59 (H): 0.992 ----- ----- -0.037 0.954 0.500 RESID 61 (E): ----- -0.229 -0.063 1.126 0.144 ----- RESID 62 (A): -1.324 0.160 -0.121 0.621 -0.717 0.384 RESID 63 (A): 0.327 0.144 0.590 0.797 -0.386 0.424 RESID 64 (V): 0.861 -0.220 2.214 0.924 0.336 1.025 RESID 65 (N): 2.539 0.101 -1.145 -0.032 -0.136 0.380 RESID 66 (Q): -1.968 -0.062 -0.259 -1.468 -0.136 0.520 RESID 67 (G): 0.583 ----- 0.759 1.569 ----- -0.022 RESID 68 (D): -2.546 -0.106 -0.134 -1.615 -1.629 -0.090 RESID 69 (A): -0.912 -0.294 1.521 1.036 0.100 -0.582 RESID 70 (T): 0.990 -0.094 0.072 -0.228 -0.119 -0.110 RESID 71 (R): 2.462 -0.349 -0.569 -0.222 0.552 -0.241 RESID 72 (V): -1.763 -0.464 -0.941 0.703 0.088 0.741 RESID 73 (A): -4.042 -0.108 0.961 0.355 -0.509 -0.223 RESID 74 (W): -2.046 -0.117 1.791 1.566 0.260 -0.343 RESID 75 (L): -0.716 0.338 0.695 0.723 1.811 1.323 RESID 76 (A): 0.121 -0.065 0.303 0.726 0.047 0.888 RESID 77 (E): 0.296 -0.101 -0.154 0.056 -0.176 -0.475 RESID 78 (R): 1.523 -0.240 -0.336 -0.293 -0.482 0.172 RESID 79 (L): -0.650 0.237 0.322 -0.080 -0.517 0.698 RESID 80 (A): -0.595 -0.182 0.385 1.096 -0.330 0.419 RESID 81 (A): -1.075 -0.215 1.265 0.613 -0.349 -0.075 RESID 82 (Q): 2.576 -0.481 0.205 1.208 -0.626 0.678 RESID 83 (I): -2.471 -0.079 -0.056 0.463 0.549 1.224 RESID 84 (E): -0.337 -0.054 -0.184 0.210 0.138 0.172 RESID 85 (A): -1.745 -0.048 1.489 0.393 0.127 0.425 RESID 86 (L): 0.269 -0.200 -0.989 0.905 1.504 0.260 RESID 87 (Q): 2.111 -0.283 0.391 0.785 -0.306 1.025 RESID 88 (R): -0.938 -0.078 0.800 0.404 -0.183 0.262 RESID 89 (E): 0.841 0.010 1.111 -0.500 -0.162 0.147 RESID 90 (A): 0.435 -0.374 -1.432 0.255 -0.373 0.447 RESID 91 (A): -1.253 0.050 0.132 -0.450 -0.090 0.206 RESID 92 (T): 0.998 -0.047 -0.766 -0.269 0.961 0.064 RESID 93 (A): 0.606 -0.177 0.170 -0.405 1.094 0.304 RESID 94 (T): 1.522 0.018 -0.216 -0.342 0.276 0.123 RESID 95 (L): 1.492 -0.183 -0.083 -0.201 -0.440 0.559 RESID 96 (R): 1.002 ----- ----- -1.120 0.551 0.394 RESID 97 (R): ----- -0.063 -0.706 0.050 0.927 ----- RESID 98 (H): 2.459 0.241 0.102 -2.229 0.059 0.169 RESID 99 (E): 4.681 -0.244 -1.450 0.268 -0.512 0.619 RESID 100 (N): -0.780 0.187 -1.613 -2.677 0.627 -0.352 RESID 101 (A): 3.640 -0.245 -1.810 -0.588 0.015 0.192 RESID 102 (H): -0.278 0.064 2.233 0.426 0.211 0.229 RESID 103 (L): 3.893 -0.203 ----- 0.811 0.763 1.054 RESID 104 (P): ----- -0.231 0.806 1.340 -0.339 ----- RESID 105 (G): 1.311 ----- 1.081 2.448 ----- 1.231 RESID 106 (G): 1.247 ----- ----- 1.155 ----- -0.234 RESID 108 (L): ----- -0.057 0.173 0.550 0.806 ----- RESID 109 (H): -1.064 -0.340 0.531 1.192 0.605 -0.464 RESID 110 (A): 1.043 -0.092 -0.381 -0.049 -0.537 -0.780 RESID 111 (R): 0.416 -0.350 -1.434 -0.375 -0.006 0.370 RESID 112 (L): -0.887 -0.014 -0.828 0.215 -0.396 -0.007 RESID 113 (A): 0.172 ----- ----- 0.025 -0.591 -0.502 RESID 121 (R): ----- -0.041 0.613 0.693 0.148 ----- RESID 122 (L): 1.396 -0.115 0.306 0.309 1.060 1.077 RESID 123 (L): 1.125 -0.085 0.614 0.840 0.332 0.840 RESID 124 (A): -0.742 0.218 1.599 0.312 -0.193 0.294 RESID 125 (M): 1.665 0.053 -0.112 0.200 1.375 0.330 RESID 126 (K): 3.493 -0.231 -1.390 1.112 0.868 1.289 RESID 127 (N): -0.788 ----- ----- 0.232 0.073 0.473 RESID 130 (E): ----- ----- 0.809 0.775 ----- ----- RESID 131 (Q): 1.660 0.016 0.140 0.242 -0.516 0.279 RESID 132 (R): -0.926 ----- ----- -0.397 0.638 0.092 RESID 134 (A): ----- 0.156 -0.077 0.009 -0.325 ----- RESID 135 (E): -1.897 -0.129 -0.999 0.493 0.054 -0.650 RESID 136 (R): -0.884 -0.130 -1.136 -0.383 0.373 0.050 RESID 137 (H): 4.069 -0.487 0.091 -1.744 -0.355 0.963 RESID 138 (D): 1.287 -0.008 ----- -1.617 1.566 -0.964 RESID 139 (P): ----- 0.174 1.145 -0.234 0.403 ----- RESID 140 (Q): 2.380 -0.072 0.771 -0.146 -0.490 -0.098 RESID 141 (L): 1.747 -0.361 0.190 0.552 1.181 0.113 RESID 142 (A): -2.085 -0.186 0.928 0.832 -0.746 -0.326 RESID 143 (R): -0.776 ----- ----- -0.414 ----- -0.447 RESID 144 (E): ----- ----- 0.323 0.607 ----- 0.260 RESID 145 (I): 1.396 -0.218 -0.124 1.126 0.068 0.071 RESID 146 (T): 0.102 0.076 0.371 -0.747 0.158 0.467 RESID 147 (A): 0.104 ----- ----- 0.340 -0.259 0.066 RESID 149 (D): ----- 0.130 0.889 -1.684 0.254 ----- RESID 150 (E): 1.265 -0.056 0.587 1.048 -0.527 0.421 RESID 151 (R): 0.427 -0.194 0.764 1.458 0.990 0.320 RESID 152 (L): 3.845 -0.345 0.689 -0.077 0.329 1.012 RESID 153 (T): 6.118 -0.343 0.661 1.774 0.058 0.848 RESID 154 (R): -0.424 -0.133 0.281 0.648 ----- -0.295 RESID 155 (C): 4.116 -0.034 0.187 -1.477 -0.668 0.213 RESID 156 (R): -1.440 0.105 1.701 1.033 -0.415 1.174 RESID 157 (T): 3.085 0.214 -0.353 -0.200 0.231 0.701 RESID 158 (A): 1.942 ----- 1.715 0.631 -1.333 0.182 RESID 159 (I): 2.955 -0.239 -1.012 2.214 ----- 0.621 RESID 160 (A): -0.053 ----- ----- 0.567 -0.595 0.121 RESID 164 (R): ----- -0.199 0.124 -0.396 -0.002 0.320 RESID 165 (A): -0.037 -0.038 0.918 -0.001 0.331 0.092 RESID 166 (L): 1.106 ----- ----- -0.240 0.558 0.508 RESID 167 (E): ----- 0.033 -1.805 -0.973 0.238 ----- RESID 168 (R): -1.177 0.003 -0.447 -0.219 -0.366 0.030 RESID 169 (I): 1.607 0.376 0.084 -0.880 3.009 -0.306 RESID 170 (T): 4.264 -0.027 -0.644 0.412 0.357 -0.246 DATA CS_STAT_INFO N RMS: 1.907 ppm Count: 132 Average Difference: -0.425 +/- 1.866 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 136 Average Difference: 0.101 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 133 Average Difference: -0.128 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 149 Average Difference: -0.253 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 0.711 ppm Count: 138 Average Difference: -0.007 +/- 0.713 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 134 Average Difference: -0.233 +/- 0.583 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.482 -0.130 RESID 4 (P): C 177.939 177.939 176.614 1.325 RESID 4 (P): CA 64.407 64.407 62.957 1.450 RESID 4 (P): CB 31.729 31.729 32.260 -0.531 RESID 5 (L): N 121.414 121.414 125.124 -3.710 RESID 5 (L): CA 56.929 56.929 56.374 0.555 RESID 5 (L): CB 41.653 41.653 42.758 -1.105 RESID 5 (L): H 7.873 7.873 8.409 -0.536 RESID 6 (L): C 178.392 178.392 178.985 -0.593 RESID 6 (L): CA 57.486 57.486 57.462 0.024 RESID 6 (L): CB 42.246 42.246 42.093 0.153 RESID 7 (L): N 118.853 118.853 120.074 -1.221 RESID 7 (L): HA 3.943 3.943 4.091 -0.148 RESID 7 (L): C 178.010 178.010 178.880 -0.870 RESID 7 (L): CA 58.239 58.239 57.715 0.524 RESID 7 (L): CB 41.849 41.849 41.533 0.315 RESID 7 (L): H 7.899 7.899 8.069 -0.170 RESID 8 (Q): N 117.538 117.538 118.241 -0.703 RESID 8 (Q): HA 3.942 3.942 4.066 -0.124 RESID 8 (Q): C 178.603 178.603 178.298 0.305 RESID 8 (Q): CA 59.298 59.298 59.762 -0.464 RESID 8 (Q): CB 28.369 28.369 28.686 -0.317 RESID 8 (Q): H 8.011 8.011 8.886 -0.875 RESID 9 (S): N 114.297 114.297 117.208 -2.911 RESID 9 (S): HA 4.232 4.232 4.249 -0.017 RESID 9 (S): C 173.615 173.615 176.720 -3.105 RESID 9 (S): CA 61.259 61.259 62.353 -1.094 RESID 9 (S): CB 62.889 62.889 62.861 0.028 RESID 9 (S): H 8.100 8.100 7.647 0.453 RESID 10 (L): N 121.752 121.752 122.410 -0.658 RESID 10 (L): C 177.475 177.475 178.845 -1.370 RESID 10 (L): CA 58.483 58.483 58.166 0.317 RESID 10 (L): CB 41.438 41.438 41.759 -0.321 RESID 10 (L): H 7.996 7.996 8.080 -0.084 RESID 11 (K): N 119.475 119.475 118.353 1.122 RESID 11 (K): HA 3.913 3.913 4.082 -0.169 RESID 11 (K): C 179.915 179.915 179.269 0.646 RESID 11 (K): CA 60.776 60.776 59.261 1.515 RESID 11 (K): CB 32.481 32.481 32.192 0.289 RESID 11 (K): H 8.621 8.621 8.108 0.513 RESID 12 (T): N 115.770 115.770 115.801 -0.031 RESID 12 (T): HA 3.981 3.981 4.017 -0.036 RESID 12 (T): C 177.131 177.131 176.438 0.693 RESID 12 (T): CA 66.418 66.418 66.806 -0.388 RESID 12 (T): CB 68.863 68.863 68.623 0.240 RESID 12 (T): H 8.068 8.068 7.849 0.219 RESID 13 (R): N 122.076 122.076 121.521 0.555 RESID 13 (R): HA 4.128 4.128 4.059 0.069 RESID 13 (R): C 179.627 179.627 178.926 0.701 RESID 13 (R): CA 59.681 59.681 59.380 0.301 RESID 13 (R): CB 31.366 31.366 30.002 1.364 RESID 13 (R): H 7.998 7.998 7.855 0.143 RESID 14 (V): N 120.800 120.800 119.600 1.200 RESID 14 (V): HA 3.579 3.579 3.704 -0.125 RESID 14 (V): C 177.399 177.399 177.294 0.105 RESID 14 (V): CA 67.328 67.328 65.953 1.375 RESID 14 (V): CB 31.290 31.290 31.626 -0.336 RESID 14 (V): H 8.534 8.534 7.331 1.203 RESID 15 (A): N 122.924 122.924 121.378 1.546 RESID 15 (A): HA 4.191 4.191 3.705 0.486 RESID 15 (A): C 179.766 179.766 179.083 0.683 RESID 15 (A): CA 55.406 55.406 54.284 1.122 RESID 15 (A): CB 17.798 17.798 18.267 -0.469 RESID 15 (A): H 7.970 7.970 7.631 0.339 RESID 16 (A): N 121.404 121.404 121.208 0.196 RESID 16 (A): HA 3.910 3.910 4.151 -0.241 RESID 16 (A): C 177.533 177.533 178.563 -1.030 RESID 16 (A): CA 54.718 54.718 54.371 0.347 RESID 16 (A): CB 18.066 18.066 18.537 -0.471 RESID 16 (A): H 8.038 8.038 7.890 0.148 RESID 17 (L): N 120.033 120.033 117.289 2.744 RESID 17 (L): HA 4.064 4.064 3.951 0.113 RESID 17 (L): C 178.705 178.705 178.839 -0.134 RESID 17 (L): CA 57.493 57.493 57.423 0.070 RESID 17 (L): CB 42.607 42.607 42.037 0.570 RESID 17 (L): H 7.951 7.951 7.472 0.479 RESID 18 (H): N 118.009 118.009 117.876 0.133 RESID 18 (H): HA 4.014 4.014 4.060 -0.046 RESID 18 (H): C 177.934 177.934 177.828 0.106 RESID 18 (H): CA 60.325 60.325 58.993 1.332 RESID 18 (H): CB 28.703 28.703 29.984 -1.281 RESID 18 (H): H 8.339 8.339 7.795 0.544 RESID 19 (T): N 114.200 114.200 111.804 2.396 RESID 19 (T): HA 4.032 4.032 4.168 -0.136 RESID 19 (T): C 175.507 175.507 175.703 -0.196 RESID 19 (T): CA 65.558 65.558 63.847 1.711 RESID 19 (T): CB 68.853 68.853 69.170 -0.317 RESID 19 (T): H 7.667 7.667 7.798 -0.131 RESID 20 (L): N 121.500 121.500 120.497 1.003 RESID 20 (L): HA 4.135 4.135 4.417 -0.282 RESID 20 (L): C 177.597 177.597 177.495 0.102 RESID 20 (L): CA 57.326 57.326 56.033 1.293 RESID 20 (L): CB 43.485 43.485 43.515 -0.030 RESID 20 (L): H 7.550 7.550 7.495 0.055 RESID 21 (I): N 114.410 114.410 114.971 -0.561 RESID 21 (I): HA 3.837 3.837 4.242 -0.405 RESID 21 (I): C 176.555 176.555 177.215 -0.660 RESID 21 (I): CA 61.401 61.401 61.109 0.292 RESID 21 (I): CB 36.924 36.924 37.743 -0.819 RESID 21 (I): H 8.381 8.381 8.030 0.351 RESID 22 (G): N 108.631 108.631 110.562 -1.931 RESID 22 (G): CA 48.174 48.174 47.852 0.322 RESID 22 (G): H 7.671 7.671 7.758 -0.087 RESID 23 (P): HA 4.427 4.427 4.192 0.235 RESID 23 (P): C 177.167 177.167 177.369 -0.202 RESID 23 (P): CA 64.692 64.692 65.178 -0.486 RESID 23 (P): CB 32.179 32.179 31.450 0.729 RESID 24 (L): N 117.331 117.331 114.691 2.640 RESID 24 (L): HA 4.428 4.428 4.472 -0.044 RESID 24 (L): C 178.065 178.065 177.560 0.505 RESID 24 (L): CA 54.289 54.289 54.696 -0.407 RESID 24 (L): CB 42.787 42.787 41.929 0.858 RESID 24 (L): H 7.894 7.894 7.254 0.640 RESID 25 (A): N 121.648 121.648 121.811 -0.163 RESID 25 (A): HA 3.642 3.642 4.068 -0.426 RESID 25 (A): C 178.615 178.615 178.531 0.084 RESID 25 (A): CA 55.294 55.294 55.124 0.170 RESID 25 (A): CB 19.113 19.113 18.941 0.172 RESID 25 (A): H 7.586 7.586 7.590 -0.004 RESID 26 (S): N 109.404 109.404 111.222 -1.818 RESID 26 (S): HA 4.204 4.204 4.438 -0.234 RESID 26 (S): C 174.433 174.433 174.772 -0.339 RESID 26 (S): CA 58.969 58.969 59.434 -0.465 RESID 26 (S): CB 63.568 63.568 63.783 -0.215 RESID 26 (S): H 8.090 8.090 8.274 -0.184 RESID 27 (Q): N 122.159 122.159 121.313 0.846 RESID 27 (Q): CA 57.101 57.101 55.550 1.551 RESID 27 (Q): CB 29.625 29.625 29.667 -0.042 RESID 27 (Q): H 7.889 7.889 8.121 -0.232 RESID 30 (F): HA 4.581 4.581 4.762 -0.181 RESID 30 (F): C 175.397 175.397 174.408 0.989 RESID 30 (F): CA 55.975 55.975 57.461 -1.486 RESID 30 (F): CB 41.477 41.477 41.172 0.305 RESID 31 (S): N 122.483 122.483 121.467 1.016 RESID 31 (S): CA 58.044 58.044 56.871 1.173 RESID 31 (S): CB 62.334 62.334 63.863 -1.529 RESID 31 (S): H 10.332 10.332 8.119 2.213 RESID 32 (P): HA 4.427 4.427 4.615 -0.188 RESID 32 (P): C 177.165 177.165 177.133 0.032 RESID 32 (P): CA 64.391 64.391 64.236 0.155 RESID 32 (P): CB 32.073 32.073 32.170 -0.097 RESID 33 (R): N 114.830 114.830 116.660 -1.830 RESID 33 (R): HA 4.298 4.298 4.437 -0.139 RESID 33 (R): C 175.978 175.978 174.780 1.198 RESID 33 (R): CA 55.219 55.219 55.531 -0.312 RESID 33 (R): CB 30.192 30.192 30.931 -0.739 RESID 33 (R): H 7.627 7.627 8.169 -0.542 RESID 34 (F): N 121.713 121.713 121.657 0.056 RESID 34 (F): HA 4.373 4.373 4.349 0.024 RESID 34 (F): C 175.522 175.522 175.262 0.260 RESID 34 (F): CA 58.188 58.188 58.289 -0.101 RESID 34 (F): CB 39.252 39.252 39.217 0.035 RESID 34 (F): H 7.435 7.435 7.973 -0.538 RESID 35 (D): N 128.517 128.517 128.350 0.167 RESID 35 (D): HA 4.542 4.542 4.951 -0.409 RESID 35 (D): C 175.542 175.542 176.609 -1.067 RESID 35 (D): CA 53.301 53.301 53.714 -0.413 RESID 35 (D): CB 39.897 39.897 41.678 -1.781 RESID 35 (D): H 7.716 7.716 8.756 -1.040 RESID 36 (R): N 123.319 123.319 123.413 -0.094 RESID 36 (R): HA 3.591 3.591 4.554 -0.963 RESID 36 (R): C 177.713 177.713 177.636 0.077 RESID 36 (R): CA 58.393 58.393 57.336 1.057 RESID 36 (R): CB 30.127 30.127 30.431 -0.304 RESID 36 (R): H 7.986 7.986 8.810 -0.824 RESID 37 (Q): N 115.995 115.995 118.592 -2.597 RESID 37 (Q): HA 4.216 4.216 4.241 -0.025 RESID 37 (Q): C 176.758 176.758 177.054 -0.296 RESID 37 (Q): CA 57.449 57.449 58.038 -0.589 RESID 37 (Q): CB 27.855 27.855 28.663 -0.808 RESID 37 (Q): H 8.404 8.404 8.424 -0.020 RESID 38 (L): N 118.578 118.578 119.162 -0.584 RESID 38 (L): HA 3.877 3.877 4.351 -0.474 RESID 38 (L): C 174.588 174.588 176.625 -2.037 RESID 38 (L): CA 55.229 55.229 55.115 0.114 RESID 38 (L): CB 42.962 42.962 43.081 -0.118 RESID 38 (L): H 7.200 7.200 7.889 -0.689 RESID 39 (F): N 116.297 116.297 118.354 -2.057 RESID 39 (F): HA 4.654 4.654 4.741 -0.087 RESID 39 (F): C 174.819 174.819 174.767 0.052 RESID 39 (F): CA 56.468 56.468 57.388 -0.920 RESID 39 (F): CB 42.167 42.167 42.447 -0.280 RESID 39 (F): H 7.643 7.643 7.356 0.287 RESID 40 (A): N 129.265 129.265 127.702 1.563 RESID 40 (A): HA 4.362 4.362 4.670 -0.308 RESID 40 (A): C 179.902 179.902 176.162 3.740 RESID 40 (A): CA 53.050 53.050 51.554 1.496 RESID 40 (A): CB 19.621 19.621 18.936 0.685 RESID 40 (A): H 11.522 11.522 8.857 2.665 RESID 41 (C): N 119.133 119.133 121.705 -2.572 RESID 41 (C): HA 4.157 4.157 4.435 -0.278 RESID 41 (C): C 174.235 174.235 174.880 -0.645 RESID 41 (C): CA 58.841 58.841 59.063 -0.222 RESID 41 (C): CB 28.192 28.192 29.672 -1.480 RESID 41 (C): H 9.485 9.485 8.610 0.875 RESID 42 (R): N 122.708 122.708 121.593 1.115 RESID 42 (R): HA 4.452 4.452 4.403 0.049 RESID 42 (R): C 177.110 177.110 176.524 0.586 RESID 42 (R): CA 55.230 55.230 56.538 -1.308 RESID 42 (R): CB 29.559 29.559 30.791 -1.232 RESID 42 (R): H 8.436 8.436 8.703 -0.267 RESID 43 (G): N 108.436 108.436 107.751 0.685 RESID 43 (G): C 173.531 173.531 174.387 -0.856 RESID 43 (G): CA 45.512 45.512 44.953 0.559 RESID 43 (G): H 7.740 7.740 8.389 -0.649 RESID 44 (A): N 122.462 122.462 122.665 -0.203 RESID 44 (A): HA 4.518 4.518 4.650 -0.132 RESID 44 (A): C 176.735 176.735 176.505 0.230 RESID 44 (A): CA 52.442 52.442 51.575 0.867 RESID 44 (A): CB 20.752 20.752 20.620 0.132 RESID 44 (A): H 8.401 8.401 8.452 -0.051 RESID 45 (R): N 114.663 114.663 118.728 -4.065 RESID 45 (R): HA 4.981 4.981 4.609 0.372 RESID 45 (R): C 177.959 177.959 175.917 2.042 RESID 45 (R): CA 53.884 53.884 55.651 -1.767 RESID 45 (R): CB 32.076 32.076 32.981 -0.905 RESID 45 (R): H 8.016 8.016 7.654 0.362 RESID 46 (L): N 124.360 124.360 124.923 -0.563 RESID 46 (L): HA 4.051 4.051 4.259 -0.208 RESID 46 (L): C 179.163 179.163 177.779 1.384 RESID 46 (L): CA 58.823 58.823 56.546 2.277 RESID 46 (L): CB 41.630 41.630 42.383 -0.753 RESID 46 (L): H 8.934 8.934 8.460 0.474 RESID 47 (G): N 103.202 103.202 106.437 -3.235 RESID 47 (G): C 175.652 175.652 175.464 0.188 RESID 47 (G): CA 46.941 46.941 47.038 -0.097 RESID 47 (G): H 9.370 9.370 8.697 0.673 RESID 48 (D): N 121.215 121.215 120.593 0.622 RESID 48 (D): HA 4.353 4.353 4.452 -0.099 RESID 48 (D): C 178.160 178.160 177.706 0.454 RESID 48 (D): CA 57.534 57.534 57.187 0.347 RESID 48 (D): CB 40.579 40.579 41.247 -0.668 RESID 48 (D): H 7.664 7.664 8.015 -0.351 RESID 49 (Y): N 120.041 120.041 119.114 0.927 RESID 49 (Y): HA 3.953 3.953 4.342 -0.389 RESID 49 (Y): C 177.558 177.558 178.092 -0.534 RESID 49 (Y): CA 60.713 60.713 60.722 -0.009 RESID 49 (Y): CB 37.613 37.613 38.552 -0.939 RESID 49 (Y): H 7.226 7.226 7.403 -0.177 RESID 50 (L): N 120.180 120.180 119.913 0.267 RESID 50 (L): HA 4.077 4.077 4.022 0.055 RESID 50 (L): C 177.830 177.830 178.863 -1.033 RESID 50 (L): CA 58.139 58.139 57.855 0.284 RESID 50 (L): CB 41.229 41.229 42.048 -0.819 RESID 50 (L): H 7.456 7.456 7.641 -0.185 RESID 51 (T): N 115.985 115.985 114.526 1.459 RESID 51 (T): HA 3.961 3.961 4.044 -0.083 RESID 51 (T): C 176.085 176.085 176.872 -0.787 RESID 51 (T): CA 66.997 66.997 67.027 -0.030 RESID 51 (T): CB 68.571 68.571 68.588 -0.017 RESID 51 (T): H 8.048 8.048 7.840 0.208 RESID 52 (E): N 121.979 121.979 120.350 1.629 RESID 52 (E): HA 4.183 4.183 4.223 -0.040 RESID 52 (E): C 178.558 178.558 178.221 0.337 RESID 52 (E): CA 60.443 60.443 58.947 1.496 RESID 52 (E): CB 28.770 28.770 29.540 -0.770 RESID 52 (E): H 7.467 7.467 7.817 -0.350 RESID 53 (A): N 123.055 123.055 122.977 0.078 RESID 53 (A): HA 4.332 4.332 4.252 0.080 RESID 53 (A): C 179.511 179.511 179.901 -0.390 RESID 53 (A): CA 55.429 55.429 55.217 0.212 RESID 53 (A): CB 17.029 17.029 18.178 -1.149 RESID 53 (A): H 8.063 8.063 7.629 0.434 RESID 54 (E): N 116.721 116.721 118.410 -1.689 RESID 54 (E): HA 3.898 3.898 4.154 -0.256 RESID 54 (E): C 180.024 180.024 178.900 1.124 RESID 54 (E): CA 60.324 60.324 59.410 0.914 RESID 54 (E): CB 28.967 28.967 29.731 -0.764 RESID 54 (E): H 8.396 8.396 8.072 0.324 RESID 55 (E): N 122.383 122.383 119.391 2.992 RESID 55 (E): HA 4.024 4.024 4.253 -0.229 RESID 55 (E): C 179.390 179.390 179.094 0.296 RESID 55 (E): CA 59.609 59.609 58.873 0.736 RESID 55 (E): CB 29.203 29.203 29.602 -0.400 RESID 55 (E): H 8.509 8.509 7.758 0.751 RESID 56 (S): N 118.392 118.392 115.470 2.922 RESID 56 (S): HA 3.806 3.806 4.684 -0.878 RESID 56 (S): C 176.327 176.327 176.251 0.076 RESID 56 (S): CA 62.239 62.239 61.848 0.391 RESID 56 (S): CB 63.549 63.549 63.464 0.085 RESID 56 (S): H 8.920 8.920 7.648 1.272 RESID 57 (L): N 122.726 122.726 122.197 0.529 RESID 57 (L): HA 4.069 4.069 4.150 -0.081 RESID 57 (L): C 178.015 178.015 178.010 0.005 RESID 57 (L): CA 58.403 58.403 57.607 0.796 RESID 57 (L): CB 40.841 40.841 42.068 -1.227 RESID 57 (L): H 7.990 7.990 7.500 0.490 RESID 58 (T): N 117.384 117.384 112.222 5.162 RESID 58 (T): HA 4.237 4.237 4.083 0.154 RESID 58 (T): C 177.853 177.853 176.600 1.253 RESID 58 (T): CA 66.700 66.700 65.894 0.805 RESID 58 (T): CB 68.472 68.472 69.076 -0.604 RESID 58 (T): H 8.036 8.036 7.678 0.358 RESID 59 (H): N 121.598 121.598 120.302 1.296 RESID 59 (H): CA 58.257 58.257 58.142 0.115 RESID 59 (H): CB 30.241 30.241 29.403 0.838 RESID 59 (H): H 8.306 8.306 7.807 0.499 RESID 61 (E): HA 3.731 3.731 3.970 -0.239 RESID 61 (E): C 178.397 178.397 178.465 -0.068 RESID 61 (E): CA 60.559 60.559 59.448 1.111 RESID 61 (E): CB 29.474 29.474 29.372 0.102 RESID 62 (A): N 120.523 120.523 121.894 -1.371 RESID 62 (A): HA 4.206 4.206 4.135 0.071 RESID 62 (A): C 178.841 178.841 179.175 -0.334 RESID 62 (A): CA 55.461 55.461 54.775 0.686 RESID 62 (A): CB 17.776 17.776 18.493 -0.717 RESID 62 (A): H 7.727 7.727 7.357 0.370 RESID 63 (A): N 120.024 120.024 120.433 -0.409 RESID 63 (A): HA 4.182 4.182 4.359 -0.177 RESID 63 (A): C 179.925 179.925 179.458 0.467 RESID 63 (A): CA 55.331 55.331 54.342 0.989 RESID 63 (A): CB 18.250 18.250 18.410 -0.160 RESID 63 (A): H 7.834 7.834 7.499 0.335 RESID 64 (V): N 119.517 119.517 118.433 1.084 RESID 64 (V): HA 3.517 3.517 3.622 -0.105 RESID 64 (V): C 179.711 179.711 177.677 2.034 RESID 64 (V): CA 66.214 66.214 66.537 -0.323 RESID 64 (V): CB 31.623 31.623 31.823 -0.200 RESID 64 (V): H 8.505 8.505 7.583 0.922 RESID 65 (N): N 119.510 119.510 117.067 2.443 RESID 65 (N): HA 4.443 4.443 4.419 0.024 RESID 65 (N): C 177.042 177.042 178.259 -1.217 RESID 65 (N): CA 55.956 55.956 56.276 -0.320 RESID 65 (N): CB 38.308 38.308 38.288 0.020 RESID 65 (N): H 8.104 8.104 7.691 0.413 RESID 66 (Q): N 116.880 116.880 118.771 -1.891 RESID 66 (Q): HA 4.247 4.247 4.271 -0.024 RESID 66 (Q): C 176.836 176.836 177.265 -0.429 RESID 66 (Q): CA 56.373 56.373 58.006 -1.633 RESID 66 (Q): CB 29.380 29.380 29.630 -0.250 RESID 66 (Q): H 7.936 7.936 7.654 0.282 RESID 67 (G): N 108.555 108.555 107.022 1.533 RESID 67 (G): C 174.530 174.530 173.774 0.756 RESID 67 (G): CA 46.264 46.264 44.647 1.617 RESID 67 (G): H 7.878 7.878 7.857 0.021 RESID 68 (D): N 119.205 119.205 122.281 -3.076 RESID 68 (D): HA 4.768 4.768 4.839 -0.071 RESID 68 (D): C 175.429 175.429 175.785 -0.356 RESID 68 (D): CA 52.329 52.329 54.440 -2.111 RESID 68 (D): CB 40.169 40.169 41.789 -1.620 RESID 68 (D): H 7.719 7.719 7.755 -0.036 RESID 69 (A): N 127.348 127.348 128.445 -1.097 RESID 69 (A): HA 3.926 3.926 4.145 -0.219 RESID 69 (A): C 180.433 180.433 178.929 1.504 RESID 69 (A): CA 55.674 55.674 54.527 1.147 RESID 69 (A): CB 19.046 19.046 18.979 0.067 RESID 69 (A): H 8.192 8.192 8.794 -0.602 RESID 70 (T): N 114.481 114.481 113.880 0.601 RESID 70 (T): HA 4.002 4.002 4.027 -0.025 RESID 70 (T): C 176.469 176.469 176.485 -0.016 RESID 70 (T): CA 66.005 66.005 65.945 0.060 RESID 70 (T): CB 68.600 68.600 68.870 -0.270 RESID 70 (T): H 8.411 8.411 8.583 -0.172 RESID 71 (R): N 123.465 123.465 120.345 3.120 RESID 71 (R): HA 4.146 4.146 4.513 -0.367 RESID 71 (R): C 178.134 178.134 178.068 0.066 RESID 71 (R): CA 58.685 58.685 58.988 -0.303 RESID 71 (R): CB 30.608 30.608 29.803 0.805 RESID 71 (R): H 7.479 7.479 8.334 -0.855 RESID 72 (V): N 118.464 118.464 120.177 -1.713 RESID 72 (V): HA 3.317 3.317 3.844 -0.527 RESID 72 (V): C 176.705 176.705 177.804 -1.099 RESID 72 (V): CA 67.074 67.074 65.387 1.687 RESID 72 (V): CB 31.990 31.990 31.336 0.654 RESID 72 (V): H 8.226 8.226 7.496 0.730 RESID 73 (A): N 118.705 118.705 122.856 -4.151 RESID 73 (A): HA 4.004 4.004 4.173 -0.169 RESID 73 (A): C 180.225 180.225 179.678 0.547 RESID 73 (A): CA 55.396 55.396 55.037 0.359 RESID 73 (A): CB 18.051 18.051 18.366 -0.315 RESID 73 (A): H 7.569 7.569 7.794 -0.225 RESID 74 (W): N 117.992 117.992 119.975 -1.983 RESID 74 (W): HA 4.290 4.290 4.401 -0.111 RESID 74 (W): C 179.152 179.152 177.362 1.790 RESID 74 (W): CA 61.147 61.147 59.651 1.496 RESID 74 (W): CB 29.408 29.408 29.264 0.144 RESID 74 (W): H 7.698 7.698 8.052 -0.354 RESID 75 (L): N 120.018 120.018 120.682 -0.664 RESID 75 (L): HA 3.802 3.802 3.543 0.259 RESID 75 (L): C 179.167 179.167 178.445 0.722 RESID 75 (L): CA 57.770 57.770 57.068 0.702 RESID 75 (L): CB 43.478 43.478 41.696 1.782 RESID 75 (L): H 8.701 8.701 7.390 1.311 RESID 76 (A): N 121.674 121.674 121.462 0.212 RESID 76 (A): HA 3.849 3.849 3.929 -0.080 RESID 76 (A): C 179.966 179.966 179.736 0.230 RESID 76 (A): CA 55.837 55.837 55.108 0.729 RESID 76 (A): CB 18.139 18.139 17.981 0.158 RESID 76 (A): H 8.918 8.918 7.922 0.996 RESID 77 (E): N 118.509 118.509 118.140 0.369 RESID 77 (E): HA 3.909 3.909 4.013 -0.104 RESID 77 (E): C 178.967 178.967 179.140 -0.173 RESID 77 (E): CA 59.363 59.363 59.290 0.073 RESID 77 (E): CB 29.436 29.436 29.591 -0.155 RESID 77 (E): H 7.495 7.495 8.001 -0.506 RESID 78 (R): N 121.040 121.040 119.410 1.630 RESID 78 (R): HA 3.796 3.796 4.020 -0.224 RESID 78 (R): C 178.108 178.108 178.366 -0.258 RESID 78 (R): CA 58.581 58.581 58.824 -0.243 RESID 78 (R): CB 29.491 29.491 29.993 -0.502 RESID 78 (R): H 7.709 7.709 7.481 0.228 RESID 79 (L): N 119.560 119.560 120.226 -0.666 RESID 79 (L): HA 4.253 4.253 4.030 0.223 RESID 79 (L): C 178.451 178.451 178.149 0.302 RESID 79 (L): CA 57.432 57.432 57.515 -0.083 RESID 79 (L): CB 41.446 41.446 41.947 -0.501 RESID 79 (L): H 8.562 8.562 7.834 0.728 RESID 80 (A): N 120.047 120.047 120.566 -0.519 RESID 80 (A): HA 3.822 3.822 4.009 -0.187 RESID 80 (A): C 179.778 179.778 179.377 0.401 RESID 80 (A): CA 56.013 56.013 54.906 1.107 RESID 80 (A): CB 17.750 17.750 18.085 -0.335 RESID 80 (A): H 8.073 8.073 7.662 0.411 RESID 81 (A): N 119.605 119.605 120.698 -1.093 RESID 81 (A): HA 4.121 4.121 4.363 -0.242 RESID 81 (A): C 180.969 180.969 179.698 1.271 RESID 81 (A): CA 55.027 55.027 54.359 0.668 RESID 81 (A): CB 18.265 18.265 18.607 -0.342 RESID 81 (A): H 7.517 7.517 7.560 -0.043 RESID 82 (Q): N 120.268 120.268 117.721 2.547 RESID 82 (Q): HA 3.577 3.577 4.046 -0.469 RESID 82 (Q): C 178.713 178.713 178.514 0.199 RESID 82 (Q): CA 59.724 59.724 58.532 1.192 RESID 82 (Q): CB 28.109 28.109 28.746 -0.637 RESID 82 (Q): H 8.290 8.290 7.616 0.674 RESID 83 (I): N 118.450 118.450 120.726 -2.276 RESID 83 (I): HA 3.541 3.541 3.823 -0.282 RESID 83 (I): C 177.811 177.811 178.221 -0.410 RESID 83 (I): CA 65.755 65.755 65.153 0.602 RESID 83 (I): CB 38.379 38.379 38.039 0.340 RESID 83 (I): H 8.779 8.779 7.499 1.280 RESID 84 (E): N 118.709 118.709 118.958 -0.249 RESID 84 (E): HA 3.953 3.953 4.010 -0.057 RESID 84 (E): C 178.940 178.940 179.086 -0.146 RESID 84 (E): CA 59.557 59.557 59.287 0.270 RESID 84 (E): CB 29.321 29.321 29.212 0.109 RESID 84 (E): H 7.885 7.885 7.689 0.196 RESID 85 (A): N 120.392 120.392 121.775 -1.383 RESID 85 (A): HA 4.156 4.156 4.176 -0.020 RESID 85 (A): C 181.291 181.291 179.406 1.885 RESID 85 (A): CA 55.262 55.262 54.571 0.691 RESID 85 (A): CB 18.839 18.839 18.942 -0.102 RESID 85 (A): H 8.013 8.013 7.559 0.454 RESID 86 (L): N 118.589 118.589 118.461 0.128 RESID 86 (L): HA 4.051 4.051 4.208 -0.157 RESID 86 (L): C 178.323 178.323 179.317 -0.994 RESID 86 (L): CA 58.121 58.121 57.243 0.878 RESID 86 (L): CB 42.757 42.757 41.860 0.897 RESID 86 (L): H 8.266 8.266 7.938 0.328 RESID 87 (Q): N 119.915 119.915 117.953 1.962 RESID 87 (Q): HA 3.716 3.716 4.009 -0.293 RESID 87 (Q): C 178.971 178.971 178.736 0.235 RESID 87 (Q): CA 59.810 59.810 59.053 0.757 RESID 87 (Q): CB 28.316 28.316 28.577 -0.261 RESID 87 (Q): H 8.933 8.933 7.758 1.175 RESID 88 (R): N 118.312 118.312 119.474 -1.162 RESID 88 (R): HA 4.058 4.058 4.140 -0.082 RESID 88 (R): C 179.306 179.306 178.712 0.594 RESID 88 (R): CA 59.434 59.434 59.076 0.358 RESID 88 (R): CB 30.288 30.288 30.357 -0.069 RESID 88 (R): H 7.975 7.975 7.757 0.218 RESID 89 (E): N 119.678 119.678 119.202 0.476 RESID 89 (E): HA 4.180 4.180 4.284 -0.104 RESID 89 (E): C 178.781 178.781 177.516 1.265 RESID 89 (E): CA 58.180 58.180 58.897 -0.717 RESID 89 (E): CB 29.526 29.526 29.663 -0.137 RESID 89 (E): H 7.729 7.729 7.679 0.050 RESID 90 (A): N 121.010 121.010 120.467 0.543 RESID 90 (A): HA 3.918 3.918 4.107 -0.189 RESID 90 (A): C 177.601 177.601 178.686 -1.085 RESID 90 (A): CA 54.499 54.499 54.474 0.025 RESID 90 (A): CB 18.320 18.320 18.856 -0.536 RESID 90 (A): H 8.294 8.294 7.614 0.680 RESID 91 (A): N 119.888 119.888 120.305 -0.417 RESID 91 (A): HA 4.167 4.167 4.241 -0.074 RESID 91 (A): C 179.459 179.459 178.944 0.515 RESID 91 (A): CA 54.453 54.453 54.492 -0.039 RESID 91 (A): CB 18.452 18.452 18.739 -0.287 RESID 91 (A): H 7.809 7.809 7.644 0.165 RESID 92 (T): N 112.361 112.361 110.789 1.572 RESID 92 (T): HA 4.079 4.079 4.214 -0.135 RESID 92 (T): C 175.581 175.581 176.292 -0.711 RESID 92 (T): CA 64.462 64.462 64.533 -0.071 RESID 92 (T): CB 69.311 69.311 68.912 0.398 RESID 92 (T): H 7.746 7.746 7.677 0.069 RESID 93 (A): N 124.435 124.435 124.408 0.027 RESID 93 (A): HA 4.160 4.160 4.381 -0.221 RESID 93 (A): C 178.916 178.916 178.559 0.357 RESID 93 (A): CA 54.192 54.192 54.366 -0.174 RESID 93 (A): CB 19.195 19.195 18.230 0.965 RESID 93 (A): H 8.014 8.014 7.800 0.214 RESID 94 (T): N 111.825 111.825 109.368 2.457 RESID 94 (T): HA 4.081 4.081 4.205 -0.124 RESID 94 (T): C 175.073 175.073 175.470 -0.397 RESID 94 (T): CA 63.792 63.792 63.661 0.131 RESID 94 (T): CB 69.500 69.500 69.097 0.403 RESID 94 (T): H 7.831 7.831 7.692 0.139 RESID 95 (L): N 122.996 122.996 120.568 2.428 RESID 95 (L): HA 4.220 4.220 4.492 -0.272 RESID 95 (L): C 177.650 177.650 177.989 -0.339 RESID 95 (L): CA 56.214 56.214 55.978 0.236 RESID 95 (L): CB 42.163 42.163 42.616 -0.453 RESID 95 (L): H 7.725 7.725 7.327 0.398 RESID 96 (R): N 119.935 119.935 118.853 1.082 RESID 96 (R): CA 56.498 56.498 58.499 -2.001 RESID 96 (R): CB 30.354 30.354 29.889 0.465 RESID 96 (R): H 7.986 7.986 7.552 0.434 RESID 97 (R): HA 4.214 4.214 4.191 0.023 RESID 97 (R): C 176.534 176.534 177.124 -0.590 RESID 97 (R): CA 57.993 57.993 57.922 0.071 RESID 97 (R): CB 30.462 30.462 29.362 1.100 RESID 98 (H): N 120.885 120.885 117.532 3.353 RESID 98 (H): HA 4.531 4.531 4.366 0.165 RESID 98 (H): C 175.616 175.616 175.920 -0.304 RESID 98 (H): CA 56.712 56.712 58.884 -2.172 RESID 98 (H): CB 30.436 30.436 30.330 0.106 RESID 98 (H): H 7.985 7.985 7.721 0.264 RESID 99 (E): N 121.579 121.579 113.426 8.153 RESID 99 (E): HA 4.170 4.170 4.417 -0.247 RESID 99 (E): C 176.359 176.359 175.699 0.660 RESID 99 (E): CA 57.113 57.113 57.207 -0.094 RESID 99 (E): CB 30.204 30.204 32.048 -1.845 RESID 99 (E): H 8.333 8.333 7.958 0.375 RESID 100 (N): N 118.944 118.944 117.324 1.620 RESID 100 (N): HA 4.622 4.622 4.827 -0.205 RESID 100 (N): C 175.239 175.239 176.638 -1.399 RESID 100 (N): CA 53.455 53.455 55.172 -1.717 RESID 100 (N): CB 38.866 38.866 39.612 -0.746 RESID 100 (N): H 8.394 8.394 8.264 0.130 RESID 101 (A): N 123.286 123.286 121.418 1.868 RESID 101 (A): HA 4.161 4.161 4.391 -0.230 RESID 101 (A): C 177.232 177.232 177.989 -0.757 RESID 101 (A): CA 53.210 53.210 53.853 -0.643 RESID 101 (A): CB 19.177 19.177 19.051 0.126 RESID 101 (A): H 8.063 8.063 7.888 0.175 RESID 102 (H): N 116.894 116.894 116.768 0.126 RESID 102 (H): HA 4.556 4.556 4.481 0.075 RESID 102 (H): C 178.255 178.255 176.380 1.875 RESID 102 (H): CA 58.376 58.376 57.295 1.081 RESID 102 (H): CB 30.152 30.152 29.983 0.169 RESID 102 (H): H 8.200 8.200 8.541 -0.341 RESID 103 (L): N 124.186 124.186 120.946 3.240 RESID 103 (L): HA 4.090 4.090 4.260 -0.170 RESID 103 (L): CA 58.459 58.459 58.282 0.177 RESID 103 (L): CB 41.211 41.211 40.680 0.531 RESID 103 (L): H 8.661 8.661 8.088 0.573 RESID 104 (P): HA 4.309 4.309 4.431 -0.122 RESID 104 (P): C 177.863 177.863 177.551 0.312 RESID 104 (P): CA 64.059 64.059 63.313 0.746 RESID 104 (P): CB 31.861 31.861 32.144 -0.283 RESID 105 (G): N 108.757 108.757 107.430 1.327 RESID 105 (G): C 175.315 175.315 174.536 0.779 RESID 105 (G): CA 46.047 46.047 44.651 1.397 RESID 105 (G): H 8.699 8.699 7.993 0.706 RESID 106 (G): N 108.954 108.954 109.304 -0.350 RESID 106 (G): CA 46.566 46.566 45.211 1.355 RESID 106 (G): H 8.267 8.267 8.267 -0.000 RESID 108 (L): HA 4.004 4.004 3.956 0.048 RESID 108 (L): C 178.535 178.535 178.188 0.347 RESID 108 (L): CA 57.940 57.940 57.566 0.374 RESID 108 (L): CB 42.040 42.040 41.629 0.411 RESID 109 (H): N 117.872 117.872 117.165 0.707 RESID 109 (H): HA 4.074 4.074 4.334 -0.260 RESID 109 (H): C 178.079 178.079 176.962 1.117 RESID 109 (H): CA 60.604 60.604 60.268 0.336 RESID 109 (H): CB 30.100 30.100 29.114 0.986 RESID 109 (H): H 8.122 8.122 8.509 -0.387 RESID 110 (A): N 122.573 122.573 121.767 0.806 RESID 110 (A): HA 4.144 4.144 4.291 -0.147 RESID 110 (A): C 179.952 179.952 179.279 0.673 RESID 110 (A): CA 54.979 54.979 54.680 0.299 RESID 110 (A): CB 17.982 17.982 18.631 -0.649 RESID 110 (A): H 7.850 7.850 8.545 -0.695 RESID 111 (R): N 119.357 119.357 118.615 0.742 RESID 111 (R): HA 3.888 3.888 3.851 0.037 RESID 111 (R): C 177.596 177.596 178.963 -1.367 RESID 111 (R): CA 58.417 58.417 58.245 0.172 RESID 111 (R): CB 30.090 30.090 29.936 0.154 RESID 111 (R): H 7.904 7.904 7.644 0.260 RESID 112 (L): N 119.046 119.046 119.669 -0.623 RESID 112 (L): HA 4.013 4.013 3.957 0.056 RESID 112 (L): C 178.001 178.001 178.792 -0.791 RESID 112 (L): CA 58.597 58.597 58.302 0.295 RESID 112 (L): CB 41.529 41.529 41.886 -0.357 RESID 112 (L): H 8.174 8.174 8.272 -0.098 RESID 113 (A): N 119.436 119.436 119.674 -0.238 RESID 113 (A): CA 55.060 55.060 55.043 0.017 RESID 113 (A): CB 17.887 17.887 18.525 -0.638 RESID 113 (A): H 7.676 7.676 7.951 -0.275 RESID 121 (R): HA 4.077 4.077 4.119 -0.042 RESID 121 (R): C 179.291 179.291 178.686 0.605 RESID 121 (R): CA 59.527 59.527 58.848 0.679 RESID 121 (R): CB 30.210 30.210 30.067 0.143 RESID 122 (L): N 121.026 121.026 120.029 0.997 RESID 122 (L): HA 3.966 3.966 4.084 -0.118 RESID 122 (L): C 179.517 179.517 178.977 0.540 RESID 122 (L): CA 58.000 58.000 57.713 0.287 RESID 122 (L): CB 42.883 42.883 41.743 1.140 RESID 122 (L): H 8.661 8.661 7.644 1.017 RESID 123 (L): N 119.671 119.671 119.127 0.544 RESID 123 (L): HA 3.901 3.901 4.075 -0.174 RESID 123 (L): C 179.233 179.233 178.509 0.724 RESID 123 (L): CA 58.229 58.229 56.751 1.478 RESID 123 (L): CB 42.000 42.000 40.638 1.362 RESID 123 (L): H 8.579 8.579 7.730 0.849 RESID 124 (A): N 121.750 121.750 122.473 -0.723 RESID 124 (A): HA 4.178 4.178 3.972 0.206 RESID 124 (A): C 181.255 181.255 179.838 1.417 RESID 124 (A): CA 55.338 55.338 55.038 0.300 RESID 124 (A): CB 17.837 17.837 18.116 -0.279 RESID 124 (A): H 7.780 7.780 7.471 0.309 RESID 125 (M): N 118.687 118.687 116.967 1.720 RESID 125 (M): HA 4.127 4.127 4.063 0.064 RESID 125 (M): C 178.615 178.615 178.656 -0.041 RESID 125 (M): CA 59.278 59.278 59.129 0.149 RESID 125 (M): CB 34.085 34.085 32.709 1.375 RESID 125 (M): H 8.104 8.104 7.754 0.350 RESID 126 (K): N 121.762 121.762 118.550 3.212 RESID 126 (K): HA 3.700 3.700 3.963 -0.263 RESID 126 (K): C 177.479 177.479 178.853 -1.374 RESID 126 (K): CA 60.775 60.775 59.623 1.152 RESID 126 (K): CB 32.952 32.952 32.154 0.798 RESID 126 (K): H 8.824 8.824 7.688 1.136 RESID 127 (N): N 117.520 117.520 118.388 -0.868 RESID 127 (N): CA 56.627 56.627 56.733 -0.107 RESID 127 (N): CB 38.716 38.716 38.596 0.119 RESID 127 (N): H 8.578 8.578 8.148 0.430 RESID 130 (E): C 179.911 179.911 179.128 0.783 RESID 130 (E): CA 60.226 60.226 59.403 0.823 RESID 131 (Q): N 120.204 120.204 118.539 1.665 RESID 131 (Q): HA 4.075 4.075 4.054 0.021 RESID 131 (Q): C 178.766 178.766 178.632 0.134 RESID 131 (Q): CA 59.058 59.058 58.805 0.253 RESID 131 (Q): CB 28.111 28.111 28.633 -0.522 RESID 131 (Q): H 7.990 7.990 7.713 0.277 RESID 132 (R): N 118.672 118.672 119.528 -0.856 RESID 132 (R): CA 58.869 58.869 59.252 -0.383 RESID 132 (R): CB 30.943 30.943 30.287 0.656 RESID 132 (R): H 7.697 7.697 7.607 0.090 RESID 134 (A): HA 3.900 3.900 3.756 0.144 RESID 134 (A): C 178.828 178.828 178.910 -0.082 RESID 134 (A): CA 54.432 54.432 54.450 -0.018 RESID 134 (A): CB 18.043 18.043 18.382 -0.339 RESID 135 (E): N 115.151 115.151 117.009 -1.858 RESID 135 (E): HA 4.027 4.027 4.171 -0.144 RESID 135 (E): C 177.360 177.360 178.346 -0.986 RESID 135 (E): CA 58.338 58.338 57.794 0.544 RESID 135 (E): CB 30.388 30.388 30.360 0.028 RESID 135 (E): H 7.148 7.148 7.817 -0.669 RESID 136 (R): N 116.876 116.876 117.907 -1.031 RESID 136 (R): HA 4.219 4.219 4.353 -0.134 RESID 136 (R): C 175.302 175.302 176.421 -1.119 RESID 136 (R): CA 56.057 56.057 56.493 -0.436 RESID 136 (R): CB 31.929 31.929 31.524 0.405 RESID 136 (R): H 7.712 7.712 7.698 0.014 RESID 137 (H): N 120.683 120.683 116.753 3.930 RESID 137 (H): HA 3.452 3.452 4.008 -0.556 RESID 137 (H): C 174.329 174.329 174.293 0.036 RESID 137 (H): CA 55.542 55.542 57.185 -1.643 RESID 137 (H): CB 26.790 26.790 27.250 -0.459 RESID 137 (H): H 8.557 8.557 7.661 0.896 RESID 138 (D): N 121.628 121.628 120.384 1.244 RESID 138 (D): HA 4.950 4.950 4.941 0.009 RESID 138 (D): CA 52.035 52.035 53.553 -1.518 RESID 138 (D): CB 43.368 43.368 41.703 1.665 RESID 138 (D): H 7.174 7.174 8.083 -0.909 RESID 139 (P): HA 4.510 4.510 4.299 0.211 RESID 139 (P): C 179.265 179.265 178.036 1.229 RESID 139 (P): CA 64.951 64.951 64.959 -0.008 RESID 139 (P): CB 32.417 32.417 32.011 0.406 RESID 140 (Q): N 118.823 118.823 116.465 2.358 RESID 140 (Q): HA 4.088 4.088 4.158 -0.070 RESID 140 (Q): C 179.061 179.061 178.301 0.760 RESID 140 (Q): CA 58.815 58.815 58.952 -0.137 RESID 140 (Q): CB 27.887 27.887 28.361 -0.474 RESID 140 (Q): H 8.669 8.669 8.765 -0.096 RESID 141 (L): N 120.109 120.109 118.490 1.619 RESID 141 (L): HA 4.151 4.151 4.333 -0.182 RESID 141 (L): C 178.743 178.743 178.555 0.188 RESID 141 (L): CA 57.359 57.359 56.831 0.528 RESID 141 (L): CB 42.759 42.759 41.578 1.181 RESID 141 (L): H 7.661 7.661 7.544 0.117 RESID 142 (A): N 120.460 120.460 122.210 -1.750 RESID 142 (A): HA 3.613 3.613 3.730 -0.117 RESID 142 (A): C 180.268 180.268 179.495 0.773 RESID 142 (A): CA 55.433 55.433 54.748 0.684 RESID 142 (A): CB 17.591 17.591 18.073 -0.482 RESID 142 (A): H 7.437 7.437 7.870 -0.433 RESID 143 (R): N 117.259 117.259 118.171 -0.912 RESID 143 (R): CA 59.331 59.331 59.539 -0.208 RESID 143 (R): H 7.534 7.534 7.926 -0.392 RESID 144 (E): C 179.443 179.443 179.098 0.345 RESID 144 (E): CA 59.745 59.745 59.216 0.529 RESID 144 (E): H 7.810 7.810 7.540 0.270 RESID 145 (I): N 121.035 121.035 116.757 4.278 RESID 145 (I): HA 3.410 3.410 3.753 -0.343 RESID 145 (I): C 177.819 177.819 177.992 -0.173 RESID 145 (I): CA 66.770 66.770 64.824 1.946 RESID 145 (I): CB 38.000 38.000 37.254 0.746 RESID 145 (I): H 8.316 8.316 8.255 0.061 RESID 146 (T): N 116.220 116.220 117.116 -0.896 RESID 146 (T): HA 3.983 3.983 3.948 0.035 RESID 146 (T): C 176.625 176.625 176.242 0.383 RESID 146 (T): CA 66.794 66.794 67.583 -0.789 RESID 146 (T): CB 68.784 68.784 68.652 0.132 RESID 146 (T): H 7.952 7.952 7.482 0.470 RESID 147 (A): N 123.814 123.814 123.910 -0.096 RESID 147 (A): CA 55.152 55.152 54.814 0.338 RESID 147 (A): CB 18.042 18.042 18.269 -0.227 RESID 147 (A): H 7.770 7.770 7.570 0.200 RESID 149 (D): HA 4.467 4.467 4.352 0.115 RESID 149 (D): C 179.324 179.324 178.506 0.818 RESID 149 (D): CA 56.626 56.626 58.303 -1.677 RESID 149 (D): CB 40.891 40.891 40.657 0.233 RESID 150 (E): N 120.914 120.914 120.075 0.839 RESID 150 (E): HA 4.071 4.071 4.127 -0.056 RESID 150 (E): C 179.556 179.556 178.980 0.576 RESID 150 (E): CA 59.908 59.908 58.968 0.941 RESID 150 (E): CB 29.215 29.215 29.733 -0.518 RESID 150 (E): H 7.982 7.982 7.634 0.348 RESID 151 (R): N 119.607 119.607 119.127 0.480 RESID 151 (R): HA 3.935 3.935 4.133 -0.198 RESID 151 (R): C 179.660 179.660 178.920 0.740 RESID 151 (R): CA 59.742 59.742 58.216 1.526 RESID 151 (R): CB 30.972 30.972 29.994 0.978 RESID 151 (R): H 7.841 7.841 7.600 0.241 RESID 152 (L): N 123.664 123.664 120.069 3.595 RESID 152 (L): HA 3.856 3.856 4.141 -0.285 RESID 152 (L): C 178.669 178.669 178.083 0.586 RESID 152 (L): CA 58.514 58.514 58.440 0.074 RESID 152 (L): CB 42.154 42.154 41.887 0.267 RESID 152 (L): H 8.990 8.990 7.954 1.036 RESID 153 (T): N 118.182 118.182 111.191 6.991 RESID 153 (T): HA 3.820 3.820 4.127 -0.307 RESID 153 (T): C 177.109 177.109 176.262 0.847 RESID 153 (T): CA 67.143 67.143 64.816 2.328 RESID 153 (T): CB 68.466 68.466 68.985 -0.519 RESID 153 (T): H 8.466 8.466 7.514 0.952 RESID 154 (R): N 121.725 121.725 121.271 0.454 RESID 154 (R): HA 4.039 4.039 4.114 -0.075 RESID 154 (R): C 178.900 178.900 178.457 0.443 RESID 154 (R): CA 59.984 59.984 59.289 0.695 RESID 154 (R): H 7.819 7.819 8.213 -0.394 RESID 155 (C): N 121.649 121.649 118.134 3.515 RESID 155 (C): HA 4.081 4.081 4.182 -0.101 RESID 155 (C): C 176.250 176.250 176.009 0.241 RESID 155 (C): CA 62.185 62.185 61.991 0.194 RESID 155 (C): CB 26.681 26.681 27.280 -0.599 RESID 155 (C): H 8.348 8.348 8.069 0.279 RESID 156 (R): N 119.140 119.140 120.295 -1.155 RESID 156 (R): HA 3.909 3.909 3.754 0.155 RESID 156 (R): C 179.713 179.713 178.170 1.543 RESID 156 (R): CA 60.642 60.642 59.769 0.873 RESID 156 (R): CB 29.554 29.554 30.030 -0.476 RESID 156 (R): H 8.750 8.750 7.522 1.228 RESID 157 (T): N 118.686 118.686 114.903 3.783 RESID 157 (T): HA 4.212 4.212 4.045 0.167 RESID 157 (T): C 175.633 175.633 175.854 -0.221 RESID 157 (T): CA 66.644 66.644 66.615 0.029 RESID 157 (T): CB 68.616 68.616 68.460 0.156 RESID 157 (T): H 8.262 8.262 7.504 0.758 RESID 158 (A): N 125.837 125.837 124.076 1.761 RESID 158 (A): C 181.302 181.302 179.481 1.821 RESID 158 (A): CA 55.429 55.429 54.726 0.703 RESID 158 (A): CB 16.778 16.778 18.136 -1.358 RESID 158 (A): H 7.578 7.578 7.389 0.189 RESID 159 (I): N 122.301 122.301 119.413 2.888 RESID 159 (I): HA 3.384 3.384 3.585 -0.201 RESID 159 (I): C 176.987 176.987 177.944 -0.957 RESID 159 (I): CA 66.971 66.971 64.900 2.071 RESID 159 (I): H 8.488 8.488 8.093 0.395 RESID 160 (A): N 122.204 122.204 121.610 0.594 RESID 160 (A): CA 55.284 55.284 55.102 0.182 RESID 160 (A): CB 17.952 17.952 18.257 -0.305 RESID 160 (A): H 7.918 7.918 7.471 0.447 RESID 164 (R): HA 4.101 4.101 4.110 -0.009 RESID 164 (R): C 178.642 178.642 178.508 0.134 RESID 164 (R): CA 58.824 58.824 59.039 -0.215 RESID 164 (R): CB 30.200 30.200 30.127 0.073 RESID 164 (R): H 7.960 7.960 7.650 0.310 RESID 165 (A): N 122.080 122.080 121.717 0.363 RESID 165 (A): HA 4.117 4.117 4.177 -0.060 RESID 165 (A): C 180.031 180.031 178.902 1.129 RESID 165 (A): CA 54.751 54.751 54.491 0.260 RESID 165 (A): CB 18.680 18.680 18.338 0.342 RESID 165 (A): H 7.642 7.642 7.516 0.126 RESID 166 (L): N 118.952 118.952 117.628 1.324 RESID 166 (L): CA 57.102 57.102 57.162 -0.060 RESID 166 (L): CB 42.559 42.559 42.089 0.470 RESID 166 (L): H 7.997 7.997 7.487 0.510 RESID 167 (E): HA 4.037 4.037 4.130 -0.093 RESID 167 (E): C 177.524 177.524 178.344 -0.820 RESID 167 (E): CA 58.378 58.378 58.518 -0.140 RESID 167 (E): CB 29.797 29.797 29.551 0.246 RESID 168 (R): N 117.043 117.043 117.581 -0.538 RESID 168 (R): HA 4.228 4.228 4.311 -0.083 RESID 168 (R): C 176.836 176.836 177.766 -0.930 RESID 168 (R): CA 57.002 57.002 56.868 0.134 RESID 168 (R): CB 30.553 30.553 30.717 -0.164 RESID 168 (R): H 7.561 7.561 7.748 -0.187 RESID 169 (I): N 118.035 118.035 113.603 4.432 RESID 169 (I): HA 4.218 4.218 4.271 -0.053 RESID 169 (I): C 176.330 176.330 176.935 -0.605 RESID 169 (I): CA 61.797 61.797 62.130 -0.333 RESID 169 (I): CB 38.625 38.625 38.149 0.476 RESID 169 (I): H 7.581 7.581 7.236 0.345 RESID 170 (T): N 116.777 116.777 114.296 2.481 RESID 170 (T): HA 4.284 4.284 4.329 -0.045 RESID 170 (T): C 173.561 173.561 174.510 -0.949 RESID 170 (T): CA 62.181 62.181 62.027 0.154 RESID 170 (T): CB 69.953 69.953 69.261 0.692 RESID 170 (T): H 7.915 7.915 8.028 -0.113 N HA C CA CB H RESID 5 (L): -3.710 ----- ----- 0.555 -1.105 -0.536 RESID 6 (L): ----- ----- -0.593 0.024 0.153 ----- RESID 7 (L): -1.221 -0.148 -0.870 0.524 0.315 -0.170 RESID 8 (Q): -0.703 -0.124 0.305 -0.464 -0.317 -0.875 RESID 9 (S): -2.911 -0.017 -3.105 -1.094 0.028 0.453 RESID 10 (L): -0.658 ----- -1.370 0.317 -0.321 -0.084 RESID 11 (K): 1.122 -0.169 0.646 1.515 0.289 0.513 RESID 12 (T): -0.031 -0.036 0.693 -0.388 0.240 0.219 RESID 13 (R): 0.555 0.069 0.701 0.301 1.364 0.143 RESID 14 (V): 1.200 -0.125 0.105 1.375 -0.336 1.203 RESID 15 (A): 1.546 0.486 0.683 1.122 -0.469 0.339 RESID 16 (A): 0.196 -0.241 -1.030 0.347 -0.471 0.148 RESID 17 (L): 2.744 0.113 -0.134 0.070 0.570 0.479 RESID 18 (H): 0.133 -0.046 0.106 1.332 -1.281 0.544 RESID 19 (T): 2.396 -0.136 -0.196 1.711 -0.317 -0.131 RESID 20 (L): 1.003 -0.282 0.102 1.293 -0.030 0.055 RESID 21 (I): -0.561 -0.405 -0.660 0.292 -0.819 0.351 RESID 22 (G): -1.931 ----- ----- 0.322 ----- -0.087 RESID 23 (P): ----- 0.235 -0.202 -0.486 0.729 ----- RESID 24 (L): 2.640 -0.044 0.505 -0.407 0.858 0.640 RESID 25 (A): -0.163 -0.426 0.084 0.170 0.172 -0.004 RESID 26 (S): -1.818 -0.234 -0.339 -0.465 -0.215 -0.184 RESID 27 (Q): 0.846 ----- ----- 1.551 -0.042 -0.232 RESID 30 (F): ----- -0.181 0.989 -1.486 0.305 ----- RESID 31 (S): 1.016 ----- ----- 1.173 -1.529 2.213 RESID 32 (P): ----- -0.188 0.032 0.155 -0.097 ----- RESID 33 (R): -1.830 -0.139 1.198 -0.312 -0.739 -0.542 RESID 34 (F): 0.056 0.024 0.260 -0.101 0.035 -0.538 RESID 35 (D): 0.167 -0.409 -1.067 -0.413 -1.781 -1.040 RESID 36 (R): -0.094 -0.963 0.077 1.057 -0.304 -0.824 RESID 37 (Q): -2.597 -0.025 -0.296 -0.589 -0.808 -0.020 RESID 38 (L): -0.584 -0.474 -2.037 0.114 -0.118 -0.689 RESID 39 (F): -2.057 -0.087 0.052 -0.920 -0.280 0.287 RESID 40 (A): 1.563 -0.308 3.740 1.496 0.685 2.665 RESID 41 (C): -2.572 -0.278 -0.645 -0.222 -1.480 0.875 RESID 42 (R): 1.115 0.049 0.586 -1.308 -1.232 -0.267 RESID 43 (G): 0.685 ----- -0.856 0.559 ----- -0.649 RESID 44 (A): -0.203 -0.132 0.230 0.867 0.132 -0.051 RESID 45 (R): -4.065 0.372 2.042 -1.767 -0.905 0.362 RESID 46 (L): -0.563 -0.208 1.384 2.277 -0.753 0.474 RESID 47 (G): -3.235 ----- 0.188 -0.097 ----- 0.673 RESID 48 (D): 0.622 -0.099 0.454 0.347 -0.668 -0.351 RESID 49 (Y): 0.927 -0.389 -0.534 -0.009 -0.939 -0.177 RESID 50 (L): 0.267 0.055 -1.033 0.284 -0.819 -0.185 RESID 51 (T): 1.459 -0.083 -0.787 -0.030 -0.017 0.208 RESID 52 (E): 1.629 -0.040 0.337 1.496 -0.770 -0.350 RESID 53 (A): 0.078 0.080 -0.390 0.212 -1.149 0.434 RESID 54 (E): -1.689 -0.256 1.124 0.914 -0.764 0.324 RESID 55 (E): 2.992 -0.229 0.296 0.736 -0.400 0.751 RESID 56 (S): 2.922 -0.878 0.076 0.391 0.085 1.272 RESID 57 (L): 0.529 -0.081 0.005 0.796 -1.227 0.490 RESID 58 (T): 5.162 0.154 1.253 0.805 -0.604 0.358 RESID 59 (H): 1.296 ----- ----- 0.115 0.838 0.499 RESID 61 (E): ----- -0.239 -0.068 1.111 0.102 ----- RESID 62 (A): -1.371 0.071 -0.334 0.686 -0.717 0.370 RESID 63 (A): -0.409 -0.177 0.467 0.989 -0.160 0.335 RESID 64 (V): 1.084 -0.105 2.034 -0.323 -0.200 0.922 RESID 65 (N): 2.443 0.024 -1.217 -0.320 0.020 0.413 RESID 66 (Q): -1.891 -0.024 -0.429 -1.633 -0.250 0.282 RESID 67 (G): 1.533 ----- 0.756 1.617 ----- 0.021 RESID 68 (D): -3.076 -0.071 -0.356 -2.111 -1.620 -0.036 RESID 69 (A): -1.097 -0.219 1.504 1.147 0.067 -0.602 RESID 70 (T): 0.601 -0.025 -0.016 0.060 -0.270 -0.172 RESID 71 (R): 3.120 -0.367 0.066 -0.303 0.805 -0.855 RESID 72 (V): -1.713 -0.527 -1.099 1.687 0.654 0.730 RESID 73 (A): -4.151 -0.169 0.547 0.359 -0.315 -0.225 RESID 74 (W): -1.983 -0.111 1.790 1.496 0.144 -0.354 RESID 75 (L): -0.664 0.259 0.722 0.702 1.782 1.311 RESID 76 (A): 0.212 -0.080 0.230 0.729 0.158 0.996 RESID 77 (E): 0.369 -0.104 -0.173 0.073 -0.155 -0.506 RESID 78 (R): 1.630 -0.224 -0.258 -0.243 -0.502 0.228 RESID 79 (L): -0.666 0.223 0.302 -0.083 -0.501 0.728 RESID 80 (A): -0.519 -0.187 0.401 1.107 -0.335 0.411 RESID 81 (A): -1.093 -0.242 1.271 0.668 -0.342 -0.043 RESID 82 (Q): 2.547 -0.469 0.199 1.192 -0.637 0.674 RESID 83 (I): -2.276 -0.282 -0.410 0.602 0.340 1.280 RESID 84 (E): -0.249 -0.057 -0.146 0.270 0.109 0.196 RESID 85 (A): -1.383 -0.020 1.885 0.691 -0.102 0.454 RESID 86 (L): 0.128 -0.157 -0.994 0.878 0.897 0.328 RESID 87 (Q): 1.962 -0.293 0.235 0.757 -0.261 1.175 RESID 88 (R): -1.162 -0.082 0.594 0.358 -0.069 0.218 RESID 89 (E): 0.476 -0.104 1.265 -0.717 -0.137 0.050 RESID 90 (A): 0.543 -0.189 -1.085 0.025 -0.536 0.680 RESID 91 (A): -0.417 -0.074 0.515 -0.039 -0.287 0.165 RESID 92 (T): 1.572 -0.135 -0.711 -0.071 0.398 0.069 RESID 93 (A): 0.027 -0.221 0.357 -0.174 0.965 0.214 RESID 94 (T): 2.457 -0.124 -0.397 0.131 0.403 0.139 RESID 95 (L): 2.428 -0.272 -0.339 0.236 -0.453 0.398 RESID 96 (R): 1.082 ----- ----- -2.001 0.465 0.434 RESID 97 (R): ----- 0.023 -0.590 0.071 1.100 ----- RESID 98 (H): 3.353 0.165 -0.304 -2.172 0.106 0.264 RESID 99 (E): 8.153 -0.247 0.660 -0.094 -1.845 0.375 RESID 100 (N): 1.620 -0.205 -1.399 -1.717 -0.746 0.130 RESID 101 (A): 1.868 -0.230 -0.757 -0.643 0.126 0.175 RESID 102 (H): 0.126 0.075 1.875 1.081 0.169 -0.341 RESID 103 (L): 3.240 -0.170 ----- 0.177 0.531 0.573 RESID 104 (P): ----- -0.122 0.312 0.746 -0.283 ----- RESID 105 (G): 1.327 ----- 0.779 1.397 ----- 0.706 RESID 106 (G): -0.350 ----- ----- 1.355 ----- -0.000 RESID 108 (L): ----- 0.048 0.347 0.374 0.411 ----- RESID 109 (H): 0.707 -0.260 1.117 0.336 0.986 -0.387 RESID 110 (A): 0.806 -0.147 0.673 0.299 -0.649 -0.695 RESID 111 (R): 0.742 0.037 -1.367 0.172 0.154 0.260 RESID 112 (L): -0.623 0.056 -0.791 0.295 -0.357 -0.098 RESID 113 (A): -0.238 ----- ----- 0.017 -0.638 -0.275 RESID 121 (R): ----- -0.042 0.605 0.679 0.143 ----- RESID 122 (L): 0.997 -0.118 0.540 0.287 1.140 1.017 RESID 123 (L): 0.544 -0.174 0.724 1.478 1.362 0.849 RESID 124 (A): -0.723 0.206 1.417 0.300 -0.279 0.309 RESID 125 (M): 1.720 0.064 -0.041 0.149 1.375 0.350 RESID 126 (K): 3.212 -0.263 -1.374 1.152 0.798 1.136 RESID 127 (N): -0.868 ----- ----- -0.107 0.119 0.430 RESID 130 (E): ----- ----- 0.783 0.823 ----- ----- RESID 131 (Q): 1.665 0.021 0.134 0.253 -0.522 0.277 RESID 132 (R): -0.856 ----- ----- -0.383 0.656 0.090 RESID 134 (A): ----- 0.144 -0.082 -0.018 -0.339 ----- RESID 135 (E): -1.858 -0.144 -0.986 0.544 0.028 -0.669 RESID 136 (R): -1.031 -0.134 -1.119 -0.436 0.405 0.014 RESID 137 (H): 3.930 -0.556 0.036 -1.643 -0.459 0.896 RESID 138 (D): 1.244 0.009 ----- -1.518 1.665 -0.909 RESID 139 (P): ----- 0.211 1.229 -0.008 0.406 ----- RESID 140 (Q): 2.358 -0.070 0.760 -0.137 -0.474 -0.096 RESID 141 (L): 1.619 -0.182 0.188 0.528 1.181 0.117 RESID 142 (A): -1.750 -0.117 0.773 0.684 -0.482 -0.433 RESID 143 (R): -0.912 ----- ----- -0.208 ----- -0.392 RESID 144 (E): ----- ----- 0.345 0.529 ----- 0.270 RESID 145 (I): 4.278 -0.343 -0.173 1.946 0.746 0.061 RESID 146 (T): -0.896 0.035 0.383 -0.789 0.132 0.470 RESID 147 (A): -0.096 ----- ----- 0.338 -0.227 0.200 RESID 149 (D): ----- 0.115 0.818 -1.677 0.233 ----- RESID 150 (E): 0.839 -0.056 0.576 0.941 -0.518 0.348 RESID 151 (R): 0.480 -0.198 0.740 1.526 0.978 0.241 RESID 152 (L): 3.595 -0.285 0.586 0.074 0.267 1.036 RESID 153 (T): 6.991 -0.307 0.847 2.328 -0.519 0.952 RESID 154 (R): 0.454 -0.075 0.443 0.695 ----- -0.394 RESID 155 (C): 3.515 -0.101 0.241 0.194 -0.599 0.279 RESID 156 (R): -1.155 0.155 1.543 0.873 -0.476 1.228 RESID 157 (T): 3.783 0.167 -0.221 0.029 0.156 0.758 RESID 158 (A): 1.761 ----- 1.821 0.703 -1.358 0.189 RESID 159 (I): 2.888 -0.201 -0.957 2.071 ----- 0.395 RESID 160 (A): 0.594 ----- ----- 0.182 -0.305 0.447 RESID 164 (R): ----- -0.009 0.134 -0.215 0.073 0.310 RESID 165 (A): 0.363 -0.060 1.129 0.260 0.342 0.126 RESID 166 (L): 1.324 ----- ----- -0.060 0.470 0.510 RESID 167 (E): ----- -0.093 -0.820 -0.140 0.246 ----- RESID 168 (R): -0.538 -0.083 -0.930 0.134 -0.164 -0.187 RESID 169 (I): 4.432 -0.053 -0.605 -0.333 0.476 0.345 RESID 170 (T): 2.481 -0.045 -0.949 0.154 0.692 -0.113 DATA CS_STAT_INFO N RMS: 2.078 ppm Count: 132 Average Difference: -0.522 +/- 2.019 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 136 Average Difference: 0.096 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 133 Average Difference: -0.148 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 149 Average Difference: -0.275 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.690 ppm Count: 138 Average Difference: 0.079 +/- 0.688 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 134 Average Difference: -0.228 +/- 0.570 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.455 -0.103 RESID 4 (P): C 177.939 177.939 176.050 1.889 RESID 4 (P): CA 64.407 64.407 62.851 1.556 RESID 4 (P): CB 31.729 31.729 32.232 -0.503 RESID 5 (L): N 121.414 121.414 123.697 -2.283 RESID 5 (L): CA 56.929 56.929 56.000 0.929 RESID 5 (L): CB 41.653 41.653 42.521 -0.868 RESID 5 (L): H 7.873 7.873 8.470 -0.597 RESID 6 (L): C 178.392 178.392 179.233 -0.841 RESID 6 (L): CA 57.486 57.486 56.947 0.539 RESID 6 (L): CB 42.246 42.246 42.130 0.116 RESID 7 (L): N 118.853 118.853 119.670 -0.817 RESID 7 (L): HA 3.943 3.943 4.034 -0.091 RESID 7 (L): C 178.010 178.010 178.863 -0.853 RESID 7 (L): CA 58.239 58.239 57.702 0.537 RESID 7 (L): CB 41.849 41.849 41.423 0.426 RESID 7 (L): H 7.899 7.899 7.948 -0.049 RESID 8 (Q): N 117.538 117.538 118.278 -0.740 RESID 8 (Q): HA 3.942 3.942 4.102 -0.160 RESID 8 (Q): C 178.603 178.603 178.355 0.248 RESID 8 (Q): CA 59.298 59.298 59.715 -0.417 RESID 8 (Q): CB 28.369 28.369 28.648 -0.279 RESID 8 (Q): H 8.011 8.011 8.768 -0.757 RESID 9 (S): N 114.297 114.297 115.242 -0.945 RESID 9 (S): HA 4.232 4.232 4.339 -0.107 RESID 9 (S): C 173.615 173.615 176.612 -2.997 RESID 9 (S): CA 61.259 61.259 61.709 -0.450 RESID 9 (S): CB 62.889 62.889 62.769 0.120 RESID 9 (S): H 8.100 8.100 7.692 0.408 RESID 10 (L): N 121.752 121.752 122.722 -0.970 RESID 10 (L): C 177.475 177.475 178.105 -0.630 RESID 10 (L): CA 58.483 58.483 57.372 1.111 RESID 10 (L): CB 41.438 41.438 41.806 -0.368 RESID 10 (L): H 7.996 7.996 7.573 0.423 RESID 11 (K): N 119.475 119.475 118.195 1.280 RESID 11 (K): HA 3.913 3.913 4.133 -0.220 RESID 11 (K): C 179.915 179.915 179.012 0.903 RESID 11 (K): CA 60.776 60.776 59.234 1.542 RESID 11 (K): CB 32.481 32.481 32.122 0.359 RESID 11 (K): H 8.621 8.621 8.260 0.361 RESID 12 (T): N 115.770 115.770 115.916 -0.146 RESID 12 (T): HA 3.981 3.981 4.187 -0.206 RESID 12 (T): C 177.131 177.131 176.315 0.816 RESID 12 (T): CA 66.418 66.418 65.843 0.575 RESID 12 (T): CB 68.863 68.863 68.396 0.467 RESID 12 (T): H 8.068 8.068 7.662 0.406 RESID 13 (R): N 122.076 122.076 121.464 0.612 RESID 13 (R): HA 4.128 4.128 4.104 0.024 RESID 13 (R): C 179.627 179.627 178.777 0.850 RESID 13 (R): CA 59.681 59.681 59.239 0.442 RESID 13 (R): CB 31.366 31.366 29.988 1.378 RESID 13 (R): H 7.998 7.998 7.538 0.460 RESID 14 (V): N 120.800 120.800 119.883 0.917 RESID 14 (V): HA 3.579 3.579 3.785 -0.206 RESID 14 (V): C 177.399 177.399 177.387 0.012 RESID 14 (V): CA 67.328 67.328 66.586 0.742 RESID 14 (V): CB 31.290 31.290 31.737 -0.447 RESID 14 (V): H 8.534 8.534 7.427 1.107 RESID 15 (A): N 122.924 122.924 121.645 1.279 RESID 15 (A): HA 4.191 4.191 4.113 0.078 RESID 15 (A): C 179.766 179.766 179.173 0.593 RESID 15 (A): CA 55.406 55.406 54.692 0.714 RESID 15 (A): CB 17.798 17.798 18.162 -0.364 RESID 15 (A): H 7.970 7.970 7.812 0.158 RESID 16 (A): N 121.404 121.404 121.731 -0.327 RESID 16 (A): HA 3.910 3.910 4.191 -0.281 RESID 16 (A): C 177.533 177.533 179.494 -1.961 RESID 16 (A): CA 54.718 54.718 54.554 0.164 RESID 16 (A): CB 18.066 18.066 18.649 -0.583 RESID 16 (A): H 8.038 8.038 8.033 0.005 RESID 17 (L): N 120.033 120.033 118.456 1.577 RESID 17 (L): HA 4.064 4.064 3.949 0.115 RESID 17 (L): C 178.705 178.705 178.643 0.062 RESID 17 (L): CA 57.493 57.493 57.823 -0.330 RESID 17 (L): CB 42.607 42.607 42.172 0.435 RESID 17 (L): H 7.951 7.951 7.727 0.224 RESID 18 (H): N 118.009 118.009 118.293 -0.284 RESID 18 (H): HA 4.014 4.014 4.049 -0.035 RESID 18 (H): C 177.934 177.934 176.781 1.153 RESID 18 (H): CA 60.325 60.325 60.031 0.294 RESID 18 (H): CB 28.703 28.703 30.019 -1.316 RESID 18 (H): H 8.339 8.339 8.193 0.146 RESID 19 (T): N 114.200 114.200 112.653 1.547 RESID 19 (T): HA 4.032 4.032 3.902 0.130 RESID 19 (T): C 175.507 175.507 176.613 -1.106 RESID 19 (T): CA 65.558 65.558 64.825 0.733 RESID 19 (T): CB 68.853 68.853 68.804 0.049 RESID 19 (T): H 7.667 7.667 7.650 0.017 RESID 20 (L): N 121.500 121.500 121.043 0.457 RESID 20 (L): HA 4.135 4.135 4.184 -0.049 RESID 20 (L): C 177.597 177.597 176.865 0.732 RESID 20 (L): CA 57.326 57.326 56.314 1.012 RESID 20 (L): CB 43.485 43.485 42.166 1.319 RESID 20 (L): H 7.550 7.550 7.406 0.144 RESID 21 (I): N 114.410 114.410 116.280 -1.870 RESID 21 (I): HA 3.837 3.837 3.933 -0.096 RESID 21 (I): C 176.555 176.555 176.007 0.548 RESID 21 (I): CA 61.401 61.401 59.919 1.482 RESID 21 (I): CB 36.924 36.924 37.697 -0.773 RESID 21 (I): H 8.381 8.381 7.288 1.093 RESID 22 (G): N 108.631 108.631 110.308 -1.677 RESID 22 (G): CA 48.174 48.174 46.847 1.327 RESID 22 (G): H 7.671 7.671 7.390 0.281 RESID 23 (P): HA 4.427 4.427 4.274 0.153 RESID 23 (P): C 177.167 177.167 177.390 -0.223 RESID 23 (P): CA 64.692 64.692 64.477 0.215 RESID 23 (P): CB 32.179 32.179 31.394 0.785 RESID 24 (L): N 117.331 117.331 116.392 0.939 RESID 24 (L): HA 4.428 4.428 4.778 -0.350 RESID 24 (L): C 178.065 178.065 177.693 0.372 RESID 24 (L): CA 54.289 54.289 55.168 -0.879 RESID 24 (L): CB 42.787 42.787 41.812 0.975 RESID 24 (L): H 7.894 7.894 7.672 0.222 RESID 25 (A): N 121.648 121.648 121.618 0.030 RESID 25 (A): HA 3.642 3.642 4.109 -0.467 RESID 25 (A): C 178.615 178.615 178.715 -0.100 RESID 25 (A): CA 55.294 55.294 55.355 -0.061 RESID 25 (A): CB 19.113 19.113 18.819 0.294 RESID 25 (A): H 7.586 7.586 7.501 0.085 RESID 26 (S): N 109.404 109.404 110.675 -1.271 RESID 26 (S): HA 4.204 4.204 4.602 -0.398 RESID 26 (S): C 174.433 174.433 174.807 -0.374 RESID 26 (S): CA 58.969 58.969 59.821 -0.852 RESID 26 (S): CB 63.568 63.568 64.076 -0.508 RESID 26 (S): H 8.090 8.090 8.337 -0.247 RESID 27 (Q): N 122.159 122.159 120.944 1.215 RESID 27 (Q): CA 57.101 57.101 54.827 2.274 RESID 27 (Q): CB 29.625 29.625 30.880 -1.255 RESID 27 (Q): H 7.889 7.889 7.774 0.115 RESID 30 (F): HA 4.581 4.581 4.603 -0.022 RESID 30 (F): C 175.397 175.397 175.585 -0.188 RESID 30 (F): CA 55.975 55.975 58.339 -2.364 RESID 30 (F): CB 41.477 41.477 38.418 3.059 RESID 31 (S): N 122.483 122.483 122.187 0.296 RESID 31 (S): CA 58.044 58.044 54.569 3.475 RESID 31 (S): CB 62.334 62.334 64.463 -2.129 RESID 31 (S): H 10.332 10.332 8.328 2.004 RESID 32 (P): HA 4.427 4.427 4.643 -0.216 RESID 32 (P): C 177.165 177.165 177.182 -0.017 RESID 32 (P): CA 64.391 64.391 63.911 0.480 RESID 32 (P): CB 32.073 32.073 31.854 0.219 RESID 33 (R): N 114.830 114.830 117.032 -2.202 RESID 33 (R): HA 4.298 4.298 4.427 -0.129 RESID 33 (R): C 175.978 175.978 175.654 0.324 RESID 33 (R): CA 55.219 55.219 55.499 -0.280 RESID 33 (R): CB 30.192 30.192 30.194 -0.002 RESID 33 (R): H 7.627 7.627 7.878 -0.251 RESID 34 (F): N 121.713 121.713 122.752 -1.039 RESID 34 (F): HA 4.373 4.373 4.351 0.022 RESID 34 (F): C 175.522 175.522 175.238 0.284 RESID 34 (F): CA 58.188 58.188 58.692 -0.504 RESID 34 (F): CB 39.252 39.252 38.756 0.496 RESID 34 (F): H 7.435 7.435 7.764 -0.329 RESID 35 (D): N 128.517 128.517 128.051 0.466 RESID 35 (D): HA 4.542 4.542 4.952 -0.410 RESID 35 (D): C 175.542 175.542 176.492 -0.950 RESID 35 (D): CA 53.301 53.301 54.041 -0.740 RESID 35 (D): CB 39.897 39.897 42.005 -2.108 RESID 35 (D): H 7.716 7.716 8.676 -0.960 RESID 36 (R): N 123.319 123.319 122.225 1.094 RESID 36 (R): HA 3.591 3.591 4.571 -0.980 RESID 36 (R): C 177.713 177.713 177.915 -0.202 RESID 36 (R): CA 58.393 58.393 57.154 1.239 RESID 36 (R): CB 30.127 30.127 30.590 -0.463 RESID 36 (R): H 7.986 7.986 8.800 -0.814 RESID 37 (Q): N 115.995 115.995 118.578 -2.583 RESID 37 (Q): HA 4.216 4.216 4.242 -0.026 RESID 37 (Q): C 176.758 176.758 177.100 -0.342 RESID 37 (Q): CA 57.449 57.449 57.986 -0.537 RESID 37 (Q): CB 27.855 27.855 28.701 -0.846 RESID 37 (Q): H 8.404 8.404 8.353 0.051 RESID 38 (L): N 118.578 118.578 119.381 -0.803 RESID 38 (L): HA 3.877 3.877 4.287 -0.410 RESID 38 (L): C 174.588 174.588 176.371 -1.783 RESID 38 (L): CA 55.229 55.229 55.187 0.042 RESID 38 (L): CB 42.962 42.962 42.772 0.190 RESID 38 (L): H 7.200 7.200 7.957 -0.757 RESID 39 (F): N 116.297 116.297 118.779 -2.482 RESID 39 (F): HA 4.654 4.654 4.746 -0.092 RESID 39 (F): C 174.819 174.819 174.886 -0.067 RESID 39 (F): CA 56.468 56.468 56.738 -0.270 RESID 39 (F): CB 42.167 42.167 42.542 -0.375 RESID 39 (F): H 7.643 7.643 7.447 0.196 RESID 40 (A): N 129.265 129.265 127.402 1.863 RESID 40 (A): HA 4.362 4.362 4.797 -0.435 RESID 40 (A): C 179.902 179.902 175.620 4.282 RESID 40 (A): CA 53.050 53.050 51.270 1.780 RESID 40 (A): CB 19.621 19.621 19.883 -0.262 RESID 40 (A): H 11.522 11.522 8.858 2.664 RESID 41 (C): N 119.133 119.133 119.917 -0.784 RESID 41 (C): HA 4.157 4.157 4.708 -0.551 RESID 41 (C): C 174.235 174.235 174.070 0.165 RESID 41 (C): CA 58.841 58.841 57.774 1.067 RESID 41 (C): CB 28.192 28.192 30.122 -1.930 RESID 41 (C): H 9.485 9.485 8.648 0.837 RESID 42 (R): N 122.708 122.708 124.316 -1.608 RESID 42 (R): HA 4.452 4.452 4.455 -0.003 RESID 42 (R): C 177.110 177.110 176.008 1.102 RESID 42 (R): CA 55.230 55.230 55.622 -0.392 RESID 42 (R): CB 29.559 29.559 30.205 -0.646 RESID 42 (R): H 8.436 8.436 8.719 -0.283 RESID 43 (G): N 108.436 108.436 109.240 -0.804 RESID 43 (G): C 173.531 173.531 173.192 0.339 RESID 43 (G): CA 45.512 45.512 44.962 0.549 RESID 43 (G): H 7.740 7.740 7.985 -0.245 RESID 44 (A): N 122.462 122.462 125.230 -2.768 RESID 44 (A): HA 4.518 4.518 4.611 -0.093 RESID 44 (A): C 176.735 176.735 175.616 1.119 RESID 44 (A): CA 52.442 52.442 52.304 0.138 RESID 44 (A): CB 20.752 20.752 19.796 0.956 RESID 44 (A): H 8.401 8.401 8.266 0.135 RESID 45 (R): N 114.663 114.663 121.469 -6.806 RESID 45 (R): HA 4.981 4.981 4.901 0.080 RESID 45 (R): C 177.959 177.959 175.347 2.612 RESID 45 (R): CA 53.884 53.884 55.632 -1.748 RESID 45 (R): CB 32.076 32.076 33.232 -1.156 RESID 45 (R): H 8.016 8.016 8.058 -0.042 RESID 46 (L): N 124.360 124.360 124.745 -0.385 RESID 46 (L): HA 4.051 4.051 4.390 -0.339 RESID 46 (L): C 179.163 179.163 178.118 1.045 RESID 46 (L): CA 58.823 58.823 56.894 1.929 RESID 46 (L): CB 41.630 41.630 42.421 -0.791 RESID 46 (L): H 8.934 8.934 8.143 0.791 RESID 47 (G): N 103.202 103.202 106.357 -3.155 RESID 47 (G): C 175.652 175.652 175.424 0.228 RESID 47 (G): CA 46.941 46.941 47.061 -0.120 RESID 47 (G): H 9.370 9.370 8.717 0.653 RESID 48 (D): N 121.215 121.215 120.871 0.344 RESID 48 (D): HA 4.353 4.353 4.555 -0.202 RESID 48 (D): C 178.160 178.160 177.985 0.175 RESID 48 (D): CA 57.534 57.534 56.969 0.565 RESID 48 (D): CB 40.579 40.579 41.183 -0.604 RESID 48 (D): H 7.664 7.664 7.733 -0.069 RESID 49 (Y): N 120.041 120.041 119.113 0.928 RESID 49 (Y): HA 3.953 3.953 4.437 -0.484 RESID 49 (Y): C 177.558 177.558 177.986 -0.428 RESID 49 (Y): CA 60.713 60.713 60.704 0.009 RESID 49 (Y): CB 37.613 37.613 38.429 -0.816 RESID 49 (Y): H 7.226 7.226 7.356 -0.130 RESID 50 (L): N 120.180 120.180 119.926 0.254 RESID 50 (L): HA 4.077 4.077 4.108 -0.031 RESID 50 (L): C 177.830 177.830 178.946 -1.116 RESID 50 (L): CA 58.139 58.139 57.948 0.191 RESID 50 (L): CB 41.229 41.229 42.141 -0.912 RESID 50 (L): H 7.456 7.456 7.776 -0.320 RESID 51 (T): N 115.985 115.985 114.507 1.478 RESID 51 (T): HA 3.961 3.961 4.066 -0.105 RESID 51 (T): C 176.085 176.085 176.953 -0.868 RESID 51 (T): CA 66.997 66.997 67.026 -0.029 RESID 51 (T): CB 68.571 68.571 68.610 -0.039 RESID 51 (T): H 8.048 8.048 7.797 0.251 RESID 52 (E): N 121.979 121.979 120.255 1.724 RESID 52 (E): HA 4.183 4.183 4.240 -0.057 RESID 52 (E): C 178.558 178.558 177.381 1.177 RESID 52 (E): CA 60.443 60.443 58.454 1.989 RESID 52 (E): CB 28.770 28.770 29.563 -0.793 RESID 52 (E): H 7.467 7.467 7.810 -0.343 RESID 53 (A): N 123.055 123.055 122.064 0.991 RESID 53 (A): HA 4.332 4.332 4.211 0.121 RESID 53 (A): C 179.511 179.511 179.453 0.058 RESID 53 (A): CA 55.429 55.429 54.734 0.695 RESID 53 (A): CB 17.029 17.029 18.483 -1.454 RESID 53 (A): H 8.063 8.063 7.547 0.516 RESID 54 (E): N 116.721 116.721 119.050 -2.329 RESID 54 (E): HA 3.898 3.898 4.126 -0.228 RESID 54 (E): C 180.024 180.024 178.763 1.261 RESID 54 (E): CA 60.324 60.324 59.502 0.822 RESID 54 (E): CB 28.967 28.967 29.760 -0.793 RESID 54 (E): H 8.396 8.396 8.182 0.214 RESID 55 (E): N 122.383 122.383 118.405 3.978 RESID 55 (E): HA 4.024 4.024 4.258 -0.234 RESID 55 (E): C 179.390 179.390 179.039 0.351 RESID 55 (E): CA 59.609 59.609 58.926 0.683 RESID 55 (E): CB 29.203 29.203 29.632 -0.429 RESID 55 (E): H 8.509 8.509 7.652 0.857 RESID 56 (S): N 118.392 118.392 114.912 3.480 RESID 56 (S): HA 3.806 3.806 4.313 -0.507 RESID 56 (S): C 176.327 176.327 175.910 0.417 RESID 56 (S): CA 62.239 62.239 61.237 1.002 RESID 56 (S): CB 63.549 63.549 62.748 0.801 RESID 56 (S): H 8.920 8.920 7.449 1.472 RESID 57 (L): N 122.726 122.726 121.943 0.783 RESID 57 (L): HA 4.069 4.069 4.275 -0.206 RESID 57 (L): C 178.015 178.015 178.731 -0.716 RESID 57 (L): CA 58.403 58.403 57.323 1.080 RESID 57 (L): CB 40.841 40.841 41.499 -0.658 RESID 57 (L): H 7.990 7.990 7.579 0.411 RESID 58 (T): N 117.384 117.384 110.281 7.103 RESID 58 (T): HA 4.237 4.237 4.227 0.010 RESID 58 (T): C 177.853 177.853 176.949 0.904 RESID 58 (T): CA 66.700 66.700 65.848 0.852 RESID 58 (T): CB 68.472 68.472 68.777 -0.305 RESID 58 (T): H 8.036 8.036 7.733 0.303 RESID 59 (H): N 121.598 121.598 121.095 0.503 RESID 59 (H): CA 58.257 58.257 59.208 -0.951 RESID 59 (H): CB 30.241 30.241 30.244 -0.003 RESID 59 (H): H 8.306 8.306 7.743 0.563 RESID 61 (E): HA 3.731 3.731 3.926 -0.195 RESID 61 (E): C 178.397 178.397 178.347 0.050 RESID 61 (E): CA 60.559 60.559 59.340 1.219 RESID 61 (E): CB 29.474 29.474 29.464 0.010 RESID 62 (A): N 120.523 120.523 121.542 -1.019 RESID 62 (A): HA 4.206 4.206 4.042 0.164 RESID 62 (A): C 178.841 178.841 178.641 0.200 RESID 62 (A): CA 55.461 55.461 54.311 1.150 RESID 62 (A): CB 17.776 17.776 18.534 -0.758 RESID 62 (A): H 7.727 7.727 7.364 0.363 RESID 63 (A): N 120.024 120.024 119.938 0.086 RESID 63 (A): HA 4.182 4.182 4.130 0.052 RESID 63 (A): C 179.925 179.925 179.425 0.500 RESID 63 (A): CA 55.331 55.331 54.375 0.956 RESID 63 (A): CB 18.250 18.250 19.327 -1.077 RESID 63 (A): H 7.834 7.834 7.407 0.427 RESID 64 (V): N 119.517 119.517 113.618 5.899 RESID 64 (V): HA 3.517 3.517 3.716 -0.199 RESID 64 (V): C 179.711 179.711 177.019 2.692 RESID 64 (V): CA 66.214 66.214 64.740 1.474 RESID 64 (V): CB 31.623 31.623 31.529 0.094 RESID 64 (V): H 8.505 8.505 7.305 1.200 RESID 65 (N): N 119.510 119.510 116.914 2.596 RESID 65 (N): HA 4.443 4.443 4.183 0.260 RESID 65 (N): C 177.042 177.042 177.401 -0.359 RESID 65 (N): CA 55.956 55.956 55.440 0.516 RESID 65 (N): CB 38.308 38.308 38.364 -0.056 RESID 65 (N): H 8.104 8.104 7.724 0.380 RESID 66 (Q): N 116.880 116.880 118.122 -1.242 RESID 66 (Q): HA 4.247 4.247 4.491 -0.244 RESID 66 (Q): C 176.836 176.836 176.445 0.391 RESID 66 (Q): CA 56.373 56.373 56.373 0.000 RESID 66 (Q): CB 29.380 29.380 29.758 -0.378 RESID 66 (Q): H 7.936 7.936 7.363 0.573 RESID 67 (G): N 108.555 108.555 109.545 -0.990 RESID 67 (G): C 174.530 174.530 173.949 0.581 RESID 67 (G): CA 46.264 46.264 44.987 1.277 RESID 67 (G): H 7.878 7.878 7.700 0.178 RESID 68 (D): N 119.205 119.205 121.711 -2.506 RESID 68 (D): HA 4.768 4.768 4.929 -0.161 RESID 68 (D): C 175.429 175.429 175.588 -0.159 RESID 68 (D): CA 52.329 52.329 53.713 -1.384 RESID 68 (D): CB 40.169 40.169 41.391 -1.222 RESID 68 (D): H 7.719 7.719 8.036 -0.317 RESID 69 (A): N 127.348 127.348 126.989 0.359 RESID 69 (A): HA 3.926 3.926 4.218 -0.292 RESID 69 (A): C 180.433 180.433 178.584 1.849 RESID 69 (A): CA 55.674 55.674 54.271 1.403 RESID 69 (A): CB 19.046 19.046 19.143 -0.097 RESID 69 (A): H 8.192 8.192 8.700 -0.508 RESID 70 (T): N 114.481 114.481 113.944 0.537 RESID 70 (T): HA 4.002 4.002 4.052 -0.050 RESID 70 (T): C 176.469 176.469 176.381 0.088 RESID 70 (T): CA 66.005 66.005 65.984 0.021 RESID 70 (T): CB 68.600 68.600 68.819 -0.219 RESID 70 (T): H 8.411 8.411 8.448 -0.037 RESID 71 (R): N 123.465 123.465 121.136 2.329 RESID 71 (R): HA 4.146 4.146 4.506 -0.360 RESID 71 (R): C 178.134 178.134 178.598 -0.464 RESID 71 (R): CA 58.685 58.685 59.044 -0.359 RESID 71 (R): CB 30.608 30.608 30.141 0.467 RESID 71 (R): H 7.479 7.479 7.546 -0.067 RESID 72 (V): N 118.464 118.464 120.277 -1.813 RESID 72 (V): HA 3.317 3.317 3.833 -0.516 RESID 72 (V): C 176.705 176.705 177.934 -1.229 RESID 72 (V): CA 67.074 67.074 65.162 1.912 RESID 72 (V): CB 31.990 31.990 31.220 0.770 RESID 72 (V): H 8.226 8.226 7.501 0.725 RESID 73 (A): N 118.705 118.705 122.390 -3.685 RESID 73 (A): HA 4.004 4.004 4.097 -0.093 RESID 73 (A): C 180.225 180.225 179.323 0.902 RESID 73 (A): CA 55.396 55.396 55.212 0.184 RESID 73 (A): CB 18.051 18.051 18.601 -0.550 RESID 73 (A): H 7.569 7.569 7.769 -0.200 RESID 74 (W): N 117.992 117.992 119.709 -1.717 RESID 74 (W): HA 4.290 4.290 4.411 -0.121 RESID 74 (W): C 179.152 179.152 177.108 2.044 RESID 74 (W): CA 61.147 61.147 59.378 1.769 RESID 74 (W): CB 29.408 29.408 29.595 -0.187 RESID 74 (W): H 7.698 7.698 7.988 -0.290 RESID 75 (L): N 120.018 120.018 120.692 -0.674 RESID 75 (L): HA 3.802 3.802 3.584 0.218 RESID 75 (L): C 179.167 179.167 178.703 0.464 RESID 75 (L): CA 57.770 57.770 57.067 0.703 RESID 75 (L): CB 43.478 43.478 40.947 2.531 RESID 75 (L): H 8.701 8.701 7.478 1.223 RESID 76 (A): N 121.674 121.674 121.802 -0.128 RESID 76 (A): HA 3.849 3.849 3.935 -0.086 RESID 76 (A): C 179.966 179.966 179.744 0.222 RESID 76 (A): CA 55.837 55.837 55.154 0.684 RESID 76 (A): CB 18.139 18.139 18.170 -0.031 RESID 76 (A): H 8.918 8.918 8.027 0.890 RESID 77 (E): N 118.509 118.509 118.144 0.365 RESID 77 (E): HA 3.909 3.909 4.016 -0.107 RESID 77 (E): C 178.967 178.967 178.997 -0.030 RESID 77 (E): CA 59.363 59.363 59.201 0.162 RESID 77 (E): CB 29.436 29.436 29.642 -0.206 RESID 77 (E): H 7.495 7.495 7.917 -0.422 RESID 78 (R): N 121.040 121.040 119.984 1.056 RESID 78 (R): HA 3.796 3.796 4.018 -0.222 RESID 78 (R): C 178.108 178.108 178.310 -0.202 RESID 78 (R): CA 58.581 58.581 59.061 -0.480 RESID 78 (R): CB 29.491 29.491 29.885 -0.394 RESID 78 (R): H 7.709 7.709 7.546 0.163 RESID 79 (L): N 119.560 119.560 119.931 -0.371 RESID 79 (L): HA 4.253 4.253 3.998 0.255 RESID 79 (L): C 178.451 178.451 178.288 0.163 RESID 79 (L): CA 57.432 57.432 57.517 -0.084 RESID 79 (L): CB 41.446 41.446 41.917 -0.471 RESID 79 (L): H 8.562 8.562 7.970 0.592 RESID 80 (A): N 120.047 120.047 120.523 -0.476 RESID 80 (A): HA 3.822 3.822 4.016 -0.194 RESID 80 (A): C 179.778 179.778 179.397 0.381 RESID 80 (A): CA 56.013 56.013 54.872 1.141 RESID 80 (A): CB 17.750 17.750 18.084 -0.334 RESID 80 (A): H 8.073 8.073 7.559 0.514 RESID 81 (A): N 119.605 119.605 120.813 -1.208 RESID 81 (A): HA 4.121 4.121 4.348 -0.227 RESID 81 (A): C 180.969 180.969 179.724 1.245 RESID 81 (A): CA 55.027 55.027 54.357 0.670 RESID 81 (A): CB 18.265 18.265 18.643 -0.378 RESID 81 (A): H 7.517 7.517 7.603 -0.086 RESID 82 (Q): N 120.268 120.268 117.629 2.639 RESID 82 (Q): HA 3.577 3.577 4.052 -0.475 RESID 82 (Q): C 178.713 178.713 178.479 0.234 RESID 82 (Q): CA 59.724 59.724 58.526 1.198 RESID 82 (Q): CB 28.109 28.109 28.761 -0.652 RESID 82 (Q): H 8.290 8.290 7.699 0.591 RESID 83 (I): N 118.450 118.450 120.847 -2.397 RESID 83 (I): HA 3.541 3.541 3.627 -0.086 RESID 83 (I): C 177.811 177.811 178.002 -0.191 RESID 83 (I): CA 65.755 65.755 65.606 0.149 RESID 83 (I): CB 38.379 38.379 37.873 0.506 RESID 83 (I): H 8.779 8.779 7.537 1.242 RESID 84 (E): N 118.709 118.709 119.006 -0.297 RESID 84 (E): HA 3.953 3.953 4.001 -0.048 RESID 84 (E): C 178.940 178.940 179.076 -0.136 RESID 84 (E): CA 59.557 59.557 59.357 0.200 RESID 84 (E): CB 29.321 29.321 29.176 0.145 RESID 84 (E): H 7.885 7.885 7.709 0.176 RESID 85 (A): N 120.392 120.392 122.113 -1.721 RESID 85 (A): HA 4.156 4.156 4.203 -0.047 RESID 85 (A): C 181.291 181.291 179.390 1.901 RESID 85 (A): CA 55.262 55.262 54.804 0.458 RESID 85 (A): CB 18.839 18.839 18.949 -0.110 RESID 85 (A): H 8.013 8.013 7.499 0.514 RESID 86 (L): N 118.589 118.589 117.749 0.840 RESID 86 (L): HA 4.051 4.051 4.133 -0.082 RESID 86 (L): C 178.323 178.323 179.343 -1.020 RESID 86 (L): CA 58.121 58.121 57.638 0.483 RESID 86 (L): CB 42.757 42.757 41.413 1.344 RESID 86 (L): H 8.266 8.266 8.091 0.175 RESID 87 (Q): N 119.915 119.915 117.933 1.982 RESID 87 (Q): HA 3.716 3.716 4.048 -0.332 RESID 87 (Q): C 178.971 178.971 178.192 0.779 RESID 87 (Q): CA 59.810 59.810 58.782 1.028 RESID 87 (Q): CB 28.316 28.316 28.626 -0.310 RESID 87 (Q): H 8.933 8.933 7.860 1.073 RESID 88 (R): N 118.312 118.312 118.997 -0.685 RESID 88 (R): HA 4.058 4.058 4.179 -0.121 RESID 88 (R): C 179.306 179.306 178.343 0.963 RESID 88 (R): CA 59.434 59.434 58.901 0.533 RESID 88 (R): CB 30.288 30.288 30.618 -0.330 RESID 88 (R): H 7.975 7.975 7.696 0.279 RESID 89 (E): N 119.678 119.678 119.134 0.544 RESID 89 (E): HA 4.180 4.180 4.158 0.022 RESID 89 (E): C 178.781 178.781 178.318 0.463 RESID 89 (E): CA 58.180 58.180 58.897 -0.717 RESID 89 (E): CB 29.526 29.526 29.642 -0.117 RESID 89 (E): H 7.729 7.729 7.680 0.049 RESID 90 (A): N 121.010 121.010 121.437 -0.427 RESID 90 (A): HA 3.918 3.918 4.108 -0.190 RESID 90 (A): C 177.601 177.601 178.888 -1.287 RESID 90 (A): CA 54.499 54.499 54.456 0.042 RESID 90 (A): CB 18.320 18.320 18.386 -0.066 RESID 90 (A): H 8.294 8.294 7.699 0.595 RESID 91 (A): N 119.888 119.888 121.599 -1.711 RESID 91 (A): HA 4.167 4.167 4.052 0.115 RESID 91 (A): C 179.459 179.459 179.726 -0.267 RESID 91 (A): CA 54.453 54.453 55.349 -0.896 RESID 91 (A): CB 18.452 18.452 18.228 0.224 RESID 91 (A): H 7.809 7.809 7.665 0.144 RESID 92 (T): N 112.361 112.361 111.797 0.564 RESID 92 (T): HA 4.079 4.079 4.152 -0.073 RESID 92 (T): C 175.581 175.581 176.449 -0.868 RESID 92 (T): CA 64.462 64.462 64.835 -0.374 RESID 92 (T): CB 69.311 69.311 68.443 0.868 RESID 92 (T): H 7.746 7.746 7.732 0.014 RESID 93 (A): N 124.435 124.435 124.544 -0.109 RESID 93 (A): HA 4.160 4.160 4.140 0.020 RESID 93 (A): C 178.916 178.916 178.978 -0.062 RESID 93 (A): CA 54.192 54.192 54.844 -0.652 RESID 93 (A): CB 19.195 19.195 18.292 0.903 RESID 93 (A): H 8.014 8.014 7.714 0.300 RESID 94 (T): N 111.825 111.825 111.339 0.486 RESID 94 (T): HA 4.081 4.081 3.754 0.327 RESID 94 (T): C 175.073 175.073 175.475 -0.402 RESID 94 (T): CA 63.792 63.792 64.580 -0.788 RESID 94 (T): CB 69.500 69.500 68.112 1.389 RESID 94 (T): H 7.831 7.831 7.810 0.021 RESID 95 (L): N 122.996 122.996 121.552 1.444 RESID 95 (L): HA 4.220 4.220 4.290 -0.070 RESID 95 (L): C 177.650 177.650 178.633 -0.983 RESID 95 (L): CA 56.214 56.214 56.969 -0.755 RESID 95 (L): CB 42.163 42.163 42.064 0.099 RESID 95 (L): H 7.725 7.725 7.392 0.333 RESID 96 (R): N 119.935 119.935 117.222 2.713 RESID 96 (R): CA 56.498 56.498 58.333 -1.835 RESID 96 (R): CB 30.354 30.354 29.670 0.684 RESID 96 (R): H 7.986 7.986 8.237 -0.251 RESID 97 (R): HA 4.214 4.214 3.929 0.285 RESID 97 (R): C 176.534 176.534 177.556 -1.022 RESID 97 (R): CA 57.993 57.993 59.080 -1.087 RESID 97 (R): CB 30.462 30.462 29.734 0.728 RESID 98 (H): N 120.885 120.885 114.209 6.676 RESID 98 (H): HA 4.531 4.531 4.745 -0.214 RESID 98 (H): C 175.616 175.616 176.201 -0.585 RESID 98 (H): CA 56.712 56.712 57.791 -1.079 RESID 98 (H): CB 30.436 30.436 29.971 0.465 RESID 98 (H): H 7.985 7.985 8.064 -0.079 RESID 99 (E): N 121.579 121.579 118.196 3.383 RESID 99 (E): HA 4.170 4.170 4.525 -0.355 RESID 99 (E): C 176.359 176.359 177.374 -1.015 RESID 99 (E): CA 57.113 57.113 57.276 -0.163 RESID 99 (E): CB 30.204 30.204 31.724 -1.520 RESID 99 (E): H 8.333 8.333 7.746 0.587 RESID 100 (N): N 118.944 118.944 115.503 3.441 RESID 100 (N): HA 4.622 4.622 4.921 -0.299 RESID 100 (N): C 175.239 175.239 175.554 -0.315 RESID 100 (N): CA 53.455 53.455 54.113 -0.658 RESID 100 (N): CB 38.866 38.866 40.865 -2.000 RESID 100 (N): H 8.394 8.394 8.202 0.192 RESID 101 (A): N 123.286 123.286 123.303 -0.017 RESID 101 (A): HA 4.161 4.161 4.330 -0.169 RESID 101 (A): C 177.232 177.232 178.443 -1.211 RESID 101 (A): CA 53.210 53.210 53.699 -0.489 RESID 101 (A): CB 19.177 19.177 19.020 0.157 RESID 101 (A): H 8.063 8.063 7.794 0.269 RESID 102 (H): N 116.894 116.894 118.360 -1.466 RESID 102 (H): HA 4.556 4.556 4.265 0.291 RESID 102 (H): C 178.255 178.255 177.216 1.039 RESID 102 (H): CA 58.376 58.376 60.034 -1.658 RESID 102 (H): CB 30.152 30.152 30.154 -0.002 RESID 102 (H): H 8.200 8.200 7.848 0.352 RESID 103 (L): N 124.186 124.186 119.475 4.711 RESID 103 (L): HA 4.090 4.090 4.238 -0.148 RESID 103 (L): CA 58.459 58.459 57.720 0.739 RESID 103 (L): CB 41.211 41.211 40.672 0.539 RESID 103 (L): H 8.661 8.661 8.614 0.047 RESID 104 (P): HA 4.309 4.309 4.356 -0.047 RESID 104 (P): C 177.863 177.863 177.106 0.757 RESID 104 (P): CA 64.059 64.059 63.851 0.208 RESID 104 (P): CB 31.861 31.861 31.876 -0.015 RESID 105 (G): N 108.757 108.757 101.093 7.664 RESID 105 (G): C 175.315 175.315 174.826 0.489 RESID 105 (G): CA 46.047 46.047 44.672 1.375 RESID 105 (G): H 8.699 8.699 7.758 0.941 RESID 106 (G): N 108.954 108.954 110.546 -1.592 RESID 106 (G): CA 46.566 46.566 45.017 1.549 RESID 106 (G): H 8.267 8.267 7.873 0.394 RESID 108 (L): HA 4.004 4.004 3.866 0.138 RESID 108 (L): C 178.535 178.535 178.252 0.283 RESID 108 (L): CA 57.940 57.940 58.816 -0.876 RESID 108 (L): CB 42.040 42.040 41.737 0.303 RESID 109 (H): N 117.872 117.872 118.267 -0.395 RESID 109 (H): HA 4.074 4.074 4.319 -0.245 RESID 109 (H): C 178.079 178.079 176.899 1.180 RESID 109 (H): CA 60.604 60.604 60.856 -0.252 RESID 109 (H): CB 30.100 30.100 29.373 0.727 RESID 109 (H): H 8.122 8.122 8.381 -0.259 RESID 110 (A): N 122.573 122.573 120.967 1.606 RESID 110 (A): HA 4.144 4.144 4.242 -0.098 RESID 110 (A): C 179.952 179.952 179.697 0.255 RESID 110 (A): CA 54.979 54.979 54.776 0.203 RESID 110 (A): CB 17.982 17.982 18.469 -0.487 RESID 110 (A): H 7.850 7.850 8.443 -0.593 RESID 111 (R): N 119.357 119.357 118.585 0.772 RESID 111 (R): HA 3.888 3.888 3.844 0.044 RESID 111 (R): C 177.596 177.596 178.946 -1.350 RESID 111 (R): CA 58.417 58.417 58.454 -0.037 RESID 111 (R): CB 30.090 30.090 29.881 0.209 RESID 111 (R): H 7.904 7.904 7.512 0.392 RESID 112 (L): N 119.046 119.046 120.002 -0.956 RESID 112 (L): HA 4.013 4.013 3.866 0.147 RESID 112 (L): C 178.001 178.001 178.462 -0.461 RESID 112 (L): CA 58.597 58.597 58.684 -0.087 RESID 112 (L): CB 41.529 41.529 41.921 -0.392 RESID 112 (L): H 8.174 8.174 8.261 -0.087 RESID 113 (A): N 119.436 119.436 119.198 0.238 RESID 113 (A): CA 55.060 55.060 55.106 -0.046 RESID 113 (A): CB 17.887 17.887 18.384 -0.497 RESID 113 (A): H 7.676 7.676 7.972 -0.296 RESID 121 (R): HA 4.077 4.077 4.114 -0.037 RESID 121 (R): C 179.291 179.291 178.654 0.637 RESID 121 (R): CA 59.527 59.527 58.801 0.726 RESID 121 (R): CB 30.210 30.210 30.091 0.119 RESID 122 (L): N 121.026 121.026 120.059 0.967 RESID 122 (L): HA 3.966 3.966 4.075 -0.109 RESID 122 (L): C 179.517 179.517 178.945 0.572 RESID 122 (L): CA 58.000 58.000 57.712 0.289 RESID 122 (L): CB 42.883 42.883 41.778 1.105 RESID 122 (L): H 8.661 8.661 7.626 1.035 RESID 123 (L): N 119.671 119.671 119.214 0.457 RESID 123 (L): HA 3.901 3.901 4.029 -0.128 RESID 123 (L): C 179.233 179.233 178.675 0.558 RESID 123 (L): CA 58.229 58.229 56.973 1.256 RESID 123 (L): CB 42.000 42.000 40.750 1.250 RESID 123 (L): H 8.579 8.579 7.730 0.849 RESID 124 (A): N 121.750 121.750 122.418 -0.668 RESID 124 (A): HA 4.178 4.178 3.971 0.207 RESID 124 (A): C 181.255 181.255 179.810 1.445 RESID 124 (A): CA 55.338 55.338 55.016 0.322 RESID 124 (A): CB 17.837 17.837 18.122 -0.285 RESID 124 (A): H 7.780 7.780 7.465 0.315 RESID 125 (M): N 118.687 118.687 117.121 1.566 RESID 125 (M): HA 4.127 4.127 4.068 0.059 RESID 125 (M): C 178.615 178.615 178.705 -0.090 RESID 125 (M): CA 59.278 59.278 59.103 0.174 RESID 125 (M): CB 34.085 34.085 32.715 1.369 RESID 125 (M): H 8.104 8.104 7.775 0.329 RESID 126 (K): N 121.762 121.762 118.216 3.546 RESID 126 (K): HA 3.700 3.700 3.940 -0.240 RESID 126 (K): C 177.479 177.479 178.850 -1.371 RESID 126 (K): CA 60.775 60.775 59.674 1.101 RESID 126 (K): CB 32.952 32.952 32.072 0.880 RESID 126 (K): H 8.824 8.824 7.604 1.220 RESID 127 (N): N 117.520 117.520 118.162 -0.642 RESID 127 (N): CA 56.627 56.627 56.542 0.085 RESID 127 (N): CB 38.716 38.716 38.562 0.154 RESID 127 (N): H 8.578 8.578 8.035 0.543 RESID 130 (E): C 179.911 179.911 178.789 1.122 RESID 130 (E): CA 60.226 60.226 59.595 0.631 RESID 131 (Q): N 120.204 120.204 118.488 1.716 RESID 131 (Q): HA 4.075 4.075 4.065 0.010 RESID 131 (Q): C 178.766 178.766 178.648 0.118 RESID 131 (Q): CA 59.058 59.058 58.813 0.245 RESID 131 (Q): CB 28.111 28.111 28.646 -0.535 RESID 131 (Q): H 7.990 7.990 7.719 0.271 RESID 132 (R): N 118.672 118.672 119.471 -0.799 RESID 132 (R): CA 58.869 58.869 59.184 -0.316 RESID 132 (R): CB 30.943 30.943 30.277 0.666 RESID 132 (R): H 7.697 7.697 7.625 0.072 RESID 134 (A): HA 3.900 3.900 3.855 0.045 RESID 134 (A): C 178.828 178.828 178.984 -0.156 RESID 134 (A): CA 54.432 54.432 54.452 -0.020 RESID 134 (A): CB 18.043 18.043 18.405 -0.362 RESID 135 (E): N 115.151 115.151 117.230 -2.079 RESID 135 (E): HA 4.027 4.027 4.222 -0.195 RESID 135 (E): C 177.360 177.360 178.499 -1.139 RESID 135 (E): CA 58.338 58.338 57.688 0.650 RESID 135 (E): CB 30.388 30.388 30.421 -0.033 RESID 135 (E): H 7.148 7.148 7.851 -0.703 RESID 136 (R): N 116.876 116.876 117.702 -0.826 RESID 136 (R): HA 4.219 4.219 4.360 -0.141 RESID 136 (R): C 175.302 175.302 176.514 -1.212 RESID 136 (R): CA 56.057 56.057 56.345 -0.288 RESID 136 (R): CB 31.929 31.929 31.686 0.244 RESID 136 (R): H 7.712 7.712 7.699 0.013 RESID 137 (H): N 120.683 120.683 116.995 3.688 RESID 137 (H): HA 3.452 3.452 3.954 -0.502 RESID 137 (H): C 174.329 174.329 174.235 0.094 RESID 137 (H): CA 55.542 55.542 57.215 -1.673 RESID 137 (H): CB 26.790 26.790 27.439 -0.649 RESID 137 (H): H 8.557 8.557 7.711 0.846 RESID 138 (D): N 121.628 121.628 120.275 1.353 RESID 138 (D): HA 4.950 4.950 4.893 0.057 RESID 138 (D): CA 52.035 52.035 53.541 -1.506 RESID 138 (D): CB 43.368 43.368 41.657 1.711 RESID 138 (D): H 7.174 7.174 8.028 -0.854 RESID 139 (P): HA 4.510 4.510 4.323 0.187 RESID 139 (P): C 179.265 179.265 178.193 1.072 RESID 139 (P): CA 64.951 64.951 65.062 -0.111 RESID 139 (P): CB 32.417 32.417 31.973 0.444 RESID 140 (Q): N 118.823 118.823 116.394 2.429 RESID 140 (Q): HA 4.088 4.088 4.169 -0.081 RESID 140 (Q): C 179.061 179.061 178.273 0.788 RESID 140 (Q): CA 58.815 58.815 58.933 -0.118 RESID 140 (Q): CB 27.887 27.887 28.397 -0.510 RESID 140 (Q): H 8.669 8.669 8.746 -0.077 RESID 141 (L): N 120.109 120.109 118.122 1.987 RESID 141 (L): HA 4.151 4.151 4.567 -0.416 RESID 141 (L): C 178.743 178.743 178.606 0.137 RESID 141 (L): CA 57.359 57.359 56.830 0.530 RESID 141 (L): CB 42.759 42.759 41.572 1.187 RESID 141 (L): H 7.661 7.661 7.546 0.115 RESID 142 (A): N 120.460 120.460 122.659 -2.199 RESID 142 (A): HA 3.613 3.613 3.998 -0.385 RESID 142 (A): C 180.268 180.268 179.385 0.883 RESID 142 (A): CA 55.433 55.433 54.617 0.816 RESID 142 (A): CB 17.591 17.591 18.531 -0.940 RESID 142 (A): H 7.437 7.437 7.936 -0.498 RESID 143 (R): N 117.259 117.259 118.129 -0.870 RESID 143 (R): CA 59.331 59.331 59.746 -0.415 RESID 143 (R): H 7.534 7.534 7.968 -0.434 RESID 144 (E): C 179.443 179.443 179.114 0.329 RESID 144 (E): CA 59.745 59.745 59.164 0.581 RESID 144 (E): H 7.810 7.810 7.575 0.235 RESID 145 (I): N 121.035 121.035 119.690 1.345 RESID 145 (I): HA 3.410 3.410 3.664 -0.254 RESID 145 (I): C 177.819 177.819 178.058 -0.239 RESID 145 (I): CA 66.770 66.770 65.398 1.372 RESID 145 (I): CB 38.000 38.000 37.905 0.095 RESID 145 (I): H 8.316 8.316 8.169 0.147 RESID 146 (T): N 116.220 116.220 115.989 0.231 RESID 146 (T): HA 3.983 3.983 3.881 0.102 RESID 146 (T): C 176.625 176.625 176.131 0.494 RESID 146 (T): CA 66.794 66.794 67.614 -0.820 RESID 146 (T): CB 68.784 68.784 68.621 0.163 RESID 146 (T): H 7.952 7.952 7.524 0.428 RESID 147 (A): N 123.814 123.814 123.701 0.113 RESID 147 (A): CA 55.152 55.152 54.817 0.335 RESID 147 (A): CB 18.042 18.042 18.309 -0.267 RESID 147 (A): H 7.770 7.770 7.693 0.077 RESID 149 (D): HA 4.467 4.467 4.330 0.137 RESID 149 (D): C 179.324 179.324 178.553 0.771 RESID 149 (D): CA 56.626 56.626 58.409 -1.783 RESID 149 (D): CB 40.891 40.891 40.758 0.133 RESID 150 (E): N 120.914 120.914 119.658 1.256 RESID 150 (E): HA 4.071 4.071 4.121 -0.050 RESID 150 (E): C 179.556 179.556 178.805 0.751 RESID 150 (E): CA 59.908 59.908 58.823 1.085 RESID 150 (E): CB 29.215 29.215 29.639 -0.424 RESID 150 (E): H 7.982 7.982 7.616 0.366 RESID 151 (R): N 119.607 119.607 119.279 0.328 RESID 151 (R): HA 3.935 3.935 4.118 -0.183 RESID 151 (R): C 179.660 179.660 178.877 0.783 RESID 151 (R): CA 59.742 59.742 58.294 1.448 RESID 151 (R): CB 30.972 30.972 29.965 1.007 RESID 151 (R): H 7.841 7.841 7.487 0.354 RESID 152 (L): N 123.664 123.664 120.136 3.528 RESID 152 (L): HA 3.856 3.856 4.126 -0.270 RESID 152 (L): C 178.669 178.669 178.135 0.534 RESID 152 (L): CA 58.514 58.514 58.546 -0.032 RESID 152 (L): CB 42.154 42.154 41.856 0.298 RESID 152 (L): H 8.990 8.990 7.999 0.991 RESID 153 (T): N 118.182 118.182 112.691 5.491 RESID 153 (T): HA 3.820 3.820 4.040 -0.220 RESID 153 (T): C 177.109 177.109 176.825 0.284 RESID 153 (T): CA 67.143 67.143 65.977 1.166 RESID 153 (T): CB 68.466 68.466 68.460 0.006 RESID 153 (T): H 8.466 8.466 7.585 0.881 RESID 154 (R): N 121.725 121.725 122.121 -0.396 RESID 154 (R): HA 4.039 4.039 4.145 -0.106 RESID 154 (R): C 178.900 178.900 178.719 0.181 RESID 154 (R): CA 59.984 59.984 59.612 0.372 RESID 154 (R): H 7.819 7.819 8.247 -0.428 RESID 155 (C): N 121.649 121.649 117.594 4.055 RESID 155 (C): HA 4.081 4.081 4.166 -0.085 RESID 155 (C): C 176.250 176.250 176.316 -0.066 RESID 155 (C): CA 62.185 62.185 63.202 -1.017 RESID 155 (C): CB 26.681 26.681 27.105 -0.424 RESID 155 (C): H 8.348 8.348 8.104 0.244 RESID 156 (R): N 119.140 119.140 119.976 -0.836 RESID 156 (R): HA 3.909 3.909 3.724 0.185 RESID 156 (R): C 179.713 179.713 178.342 1.371 RESID 156 (R): CA 60.642 60.642 59.780 0.862 RESID 156 (R): CB 29.554 29.554 29.894 -0.340 RESID 156 (R): H 8.750 8.750 7.548 1.202 RESID 157 (T): N 118.686 118.686 115.194 3.492 RESID 157 (T): HA 4.212 4.212 4.088 0.124 RESID 157 (T): C 175.633 175.633 176.025 -0.392 RESID 157 (T): CA 66.644 66.644 65.979 0.665 RESID 157 (T): CB 68.616 68.616 68.354 0.262 RESID 157 (T): H 8.262 8.262 7.486 0.776 RESID 158 (A): N 125.837 125.837 124.171 1.666 RESID 158 (A): C 181.302 181.302 179.725 1.577 RESID 158 (A): CA 55.429 55.429 54.847 0.582 RESID 158 (A): CB 16.778 16.778 18.150 -1.372 RESID 158 (A): H 7.578 7.578 7.397 0.181 RESID 159 (I): N 122.301 122.301 119.055 3.246 RESID 159 (I): HA 3.384 3.384 3.723 -0.339 RESID 159 (I): C 176.987 176.987 178.590 -1.603 RESID 159 (I): CA 66.971 66.971 64.604 2.367 RESID 159 (I): H 8.488 8.488 7.916 0.572 RESID 160 (A): N 122.204 122.204 122.928 -0.724 RESID 160 (A): CA 55.284 55.284 54.965 0.319 RESID 160 (A): CB 17.952 17.952 18.511 -0.559 RESID 160 (A): H 7.918 7.918 7.710 0.208 RESID 164 (R): HA 4.101 4.101 4.375 -0.274 RESID 164 (R): C 178.642 178.642 178.547 0.095 RESID 164 (R): CA 58.824 58.824 59.070 -0.246 RESID 164 (R): CB 30.200 30.200 30.266 -0.066 RESID 164 (R): H 7.960 7.960 7.605 0.355 RESID 165 (A): N 122.080 122.080 121.837 0.243 RESID 165 (A): HA 4.117 4.117 4.172 -0.055 RESID 165 (A): C 180.031 180.031 179.367 0.664 RESID 165 (A): CA 54.751 54.751 54.585 0.166 RESID 165 (A): CB 18.680 18.680 18.380 0.300 RESID 165 (A): H 7.642 7.642 7.521 0.121 RESID 166 (L): N 118.952 118.952 118.069 0.883 RESID 166 (L): CA 57.102 57.102 57.271 -0.169 RESID 166 (L): CB 42.559 42.559 42.037 0.522 RESID 166 (L): H 7.997 7.997 7.586 0.411 RESID 167 (E): HA 4.037 4.037 4.082 -0.045 RESID 167 (E): C 177.524 177.524 179.764 -2.240 RESID 167 (E): CA 58.378 58.378 58.940 -0.562 RESID 167 (E): CB 29.797 29.797 29.561 0.236 RESID 168 (R): N 117.043 117.043 118.687 -1.644 RESID 168 (R): HA 4.228 4.228 4.280 -0.052 RESID 168 (R): C 176.836 176.836 177.226 -0.390 RESID 168 (R): CA 57.002 57.002 57.801 -0.799 RESID 168 (R): CB 30.553 30.553 30.573 -0.020 RESID 168 (R): H 7.561 7.561 7.613 -0.052 RESID 169 (I): N 118.035 118.035 112.582 5.453 RESID 169 (I): HA 4.218 4.218 4.480 -0.262 RESID 169 (I): C 176.330 176.330 175.902 0.428 RESID 169 (I): CA 61.797 61.797 60.043 1.754 RESID 169 (I): CB 38.625 38.625 37.251 1.374 RESID 169 (I): H 7.581 7.581 7.343 0.238 RESID 170 (T): N 116.777 116.777 115.425 1.352 RESID 170 (T): HA 4.284 4.284 4.090 0.194 RESID 170 (T): C 173.561 173.561 174.894 -1.333 RESID 170 (T): CA 62.181 62.181 65.838 -3.657 RESID 170 (T): CB 69.953 69.953 69.326 0.627 RESID 170 (T): H 7.915 7.915 8.015 -0.100 N HA C CA CB H RESID 5 (L): -2.283 ----- ----- 0.929 -0.868 -0.597 RESID 6 (L): ----- ----- -0.841 0.539 0.116 ----- RESID 7 (L): -0.817 -0.091 -0.853 0.537 0.426 -0.049 RESID 8 (Q): -0.740 -0.160 0.248 -0.417 -0.279 -0.757 RESID 9 (S): -0.945 -0.107 -2.997 -0.450 0.120 0.408 RESID 10 (L): -0.970 ----- -0.630 1.111 -0.368 0.423 RESID 11 (K): 1.280 -0.220 0.903 1.542 0.359 0.361 RESID 12 (T): -0.146 -0.206 0.816 0.575 0.467 0.406 RESID 13 (R): 0.612 0.024 0.850 0.442 1.378 0.460 RESID 14 (V): 0.917 -0.206 0.012 0.742 -0.447 1.107 RESID 15 (A): 1.279 0.078 0.593 0.714 -0.364 0.158 RESID 16 (A): -0.327 -0.281 -1.961 0.164 -0.583 0.005 RESID 17 (L): 1.577 0.115 0.062 -0.330 0.435 0.224 RESID 18 (H): -0.284 -0.035 1.153 0.294 -1.316 0.146 RESID 19 (T): 1.547 0.130 -1.106 0.733 0.049 0.017 RESID 20 (L): 0.457 -0.049 0.732 1.012 1.319 0.144 RESID 21 (I): -1.870 -0.096 0.548 1.482 -0.773 1.093 RESID 22 (G): -1.677 ----- ----- 1.327 ----- 0.281 RESID 23 (P): ----- 0.153 -0.223 0.215 0.785 ----- RESID 24 (L): 0.939 -0.350 0.372 -0.879 0.975 0.222 RESID 25 (A): 0.030 -0.467 -0.100 -0.061 0.294 0.085 RESID 26 (S): -1.271 -0.398 -0.374 -0.852 -0.508 -0.247 RESID 27 (Q): 1.215 ----- ----- 2.274 -1.255 0.115 RESID 30 (F): ----- -0.022 -0.188 -2.364 3.059 ----- RESID 31 (S): 0.296 ----- ----- 3.475 -2.129 2.004 RESID 32 (P): ----- -0.216 -0.017 0.480 0.219 ----- RESID 33 (R): -2.202 -0.129 0.324 -0.280 -0.002 -0.251 RESID 34 (F): -1.039 0.022 0.284 -0.504 0.496 -0.329 RESID 35 (D): 0.466 -0.410 -0.950 -0.740 -2.108 -0.960 RESID 36 (R): 1.094 -0.980 -0.202 1.239 -0.463 -0.814 RESID 37 (Q): -2.583 -0.026 -0.342 -0.537 -0.846 0.051 RESID 38 (L): -0.803 -0.410 -1.783 0.042 0.190 -0.757 RESID 39 (F): -2.482 -0.092 -0.067 -0.270 -0.375 0.196 RESID 40 (A): 1.863 -0.435 4.282 1.780 -0.262 2.664 RESID 41 (C): -0.784 -0.551 0.165 1.067 -1.930 0.837 RESID 42 (R): -1.608 -0.003 1.102 -0.392 -0.646 -0.283 RESID 43 (G): -0.804 ----- 0.339 0.549 ----- -0.245 RESID 44 (A): -2.768 -0.093 1.119 0.138 0.956 0.135 RESID 45 (R): -6.806 0.080 2.612 -1.748 -1.156 -0.042 RESID 46 (L): -0.385 -0.339 1.045 1.929 -0.791 0.791 RESID 47 (G): -3.155 ----- 0.228 -0.120 ----- 0.653 RESID 48 (D): 0.344 -0.202 0.175 0.565 -0.604 -0.069 RESID 49 (Y): 0.928 -0.484 -0.428 0.009 -0.816 -0.130 RESID 50 (L): 0.254 -0.031 -1.116 0.191 -0.912 -0.320 RESID 51 (T): 1.478 -0.105 -0.868 -0.029 -0.039 0.251 RESID 52 (E): 1.724 -0.057 1.177 1.989 -0.793 -0.343 RESID 53 (A): 0.991 0.121 0.058 0.695 -1.454 0.516 RESID 54 (E): -2.329 -0.228 1.261 0.822 -0.793 0.214 RESID 55 (E): 3.978 -0.234 0.351 0.683 -0.429 0.857 RESID 56 (S): 3.480 -0.507 0.417 1.002 0.801 1.472 RESID 57 (L): 0.783 -0.206 -0.716 1.080 -0.658 0.411 RESID 58 (T): 7.103 0.010 0.904 0.852 -0.305 0.303 RESID 59 (H): 0.503 ----- ----- -0.951 -0.003 0.563 RESID 61 (E): ----- -0.195 0.050 1.219 0.010 ----- RESID 62 (A): -1.019 0.164 0.200 1.150 -0.758 0.363 RESID 63 (A): 0.086 0.052 0.500 0.956 -1.077 0.427 RESID 64 (V): 5.899 -0.199 2.692 1.474 0.094 1.200 RESID 65 (N): 2.596 0.260 -0.359 0.516 -0.056 0.380 RESID 66 (Q): -1.242 -0.244 0.391 0.000 -0.378 0.573 RESID 67 (G): -0.990 ----- 0.581 1.277 ----- 0.178 RESID 68 (D): -2.506 -0.161 -0.159 -1.384 -1.222 -0.317 RESID 69 (A): 0.359 -0.292 1.849 1.403 -0.097 -0.508 RESID 70 (T): 0.537 -0.050 0.088 0.021 -0.219 -0.037 RESID 71 (R): 2.329 -0.360 -0.464 -0.359 0.467 -0.067 RESID 72 (V): -1.813 -0.516 -1.229 1.912 0.770 0.725 RESID 73 (A): -3.685 -0.093 0.902 0.184 -0.550 -0.200 RESID 74 (W): -1.717 -0.121 2.044 1.769 -0.187 -0.290 RESID 75 (L): -0.674 0.218 0.464 0.703 2.531 1.223 RESID 76 (A): -0.128 -0.086 0.222 0.684 -0.031 0.890 RESID 77 (E): 0.365 -0.107 -0.030 0.162 -0.206 -0.422 RESID 78 (R): 1.056 -0.222 -0.202 -0.480 -0.394 0.163 RESID 79 (L): -0.371 0.255 0.163 -0.084 -0.471 0.592 RESID 80 (A): -0.476 -0.194 0.381 1.141 -0.334 0.514 RESID 81 (A): -1.208 -0.227 1.245 0.670 -0.378 -0.086 RESID 82 (Q): 2.639 -0.475 0.234 1.198 -0.652 0.591 RESID 83 (I): -2.397 -0.086 -0.191 0.149 0.506 1.242 RESID 84 (E): -0.297 -0.048 -0.136 0.200 0.145 0.176 RESID 85 (A): -1.721 -0.047 1.901 0.458 -0.110 0.514 RESID 86 (L): 0.840 -0.082 -1.020 0.483 1.344 0.175 RESID 87 (Q): 1.982 -0.332 0.779 1.028 -0.310 1.073 RESID 88 (R): -0.685 -0.121 0.963 0.533 -0.330 0.279 RESID 89 (E): 0.544 0.022 0.463 -0.717 -0.117 0.049 RESID 90 (A): -0.427 -0.190 -1.287 0.042 -0.066 0.595 RESID 91 (A): -1.711 0.115 -0.267 -0.896 0.224 0.144 RESID 92 (T): 0.564 -0.073 -0.868 -0.374 0.868 0.014 RESID 93 (A): -0.109 0.020 -0.062 -0.652 0.903 0.300 RESID 94 (T): 0.486 0.327 -0.402 -0.788 1.389 0.021 RESID 95 (L): 1.444 -0.070 -0.983 -0.755 0.099 0.333 RESID 96 (R): 2.713 ----- ----- -1.835 0.684 -0.251 RESID 97 (R): ----- 0.285 -1.022 -1.087 0.728 ----- RESID 98 (H): 6.676 -0.214 -0.585 -1.079 0.465 -0.079 RESID 99 (E): 3.383 -0.355 -1.015 -0.163 -1.520 0.587 RESID 100 (N): 3.441 -0.299 -0.315 -0.658 -2.000 0.192 RESID 101 (A): -0.017 -0.169 -1.211 -0.489 0.157 0.269 RESID 102 (H): -1.466 0.291 1.039 -1.658 -0.002 0.352 RESID 103 (L): 4.711 -0.148 ----- 0.739 0.539 0.047 RESID 104 (P): ----- -0.047 0.757 0.208 -0.015 ----- RESID 105 (G): 7.664 ----- 0.489 1.375 ----- 0.941 RESID 106 (G): -1.592 ----- ----- 1.549 ----- 0.394 RESID 108 (L): ----- 0.138 0.283 -0.876 0.303 ----- RESID 109 (H): -0.395 -0.245 1.180 -0.252 0.727 -0.259 RESID 110 (A): 1.606 -0.098 0.255 0.203 -0.487 -0.593 RESID 111 (R): 0.772 0.044 -1.350 -0.037 0.209 0.392 RESID 112 (L): -0.956 0.147 -0.461 -0.087 -0.392 -0.087 RESID 113 (A): 0.238 ----- ----- -0.046 -0.497 -0.296 RESID 121 (R): ----- -0.037 0.637 0.726 0.119 ----- RESID 122 (L): 0.967 -0.109 0.572 0.289 1.105 1.035 RESID 123 (L): 0.457 -0.128 0.558 1.256 1.250 0.849 RESID 124 (A): -0.668 0.207 1.445 0.322 -0.285 0.315 RESID 125 (M): 1.566 0.059 -0.090 0.174 1.369 0.329 RESID 126 (K): 3.546 -0.240 -1.371 1.101 0.880 1.220 RESID 127 (N): -0.642 ----- ----- 0.085 0.154 0.543 RESID 130 (E): ----- ----- 1.122 0.631 ----- ----- RESID 131 (Q): 1.716 0.010 0.118 0.245 -0.535 0.271 RESID 132 (R): -0.799 ----- ----- -0.316 0.666 0.072 RESID 134 (A): ----- 0.045 -0.156 -0.020 -0.362 ----- RESID 135 (E): -2.079 -0.195 -1.139 0.650 -0.033 -0.703 RESID 136 (R): -0.826 -0.141 -1.212 -0.288 0.244 0.013 RESID 137 (H): 3.688 -0.502 0.094 -1.673 -0.649 0.846 RESID 138 (D): 1.353 0.057 ----- -1.506 1.711 -0.854 RESID 139 (P): ----- 0.187 1.072 -0.111 0.444 ----- RESID 140 (Q): 2.429 -0.081 0.788 -0.118 -0.510 -0.077 RESID 141 (L): 1.987 -0.416 0.137 0.530 1.187 0.115 RESID 142 (A): -2.199 -0.385 0.883 0.816 -0.940 -0.498 RESID 143 (R): -0.870 ----- ----- -0.415 ----- -0.434 RESID 144 (E): ----- ----- 0.329 0.581 ----- 0.235 RESID 145 (I): 1.345 -0.254 -0.239 1.372 0.095 0.147 RESID 146 (T): 0.231 0.102 0.494 -0.820 0.163 0.428 RESID 147 (A): 0.113 ----- ----- 0.335 -0.267 0.077 RESID 149 (D): ----- 0.137 0.771 -1.783 0.133 ----- RESID 150 (E): 1.256 -0.050 0.751 1.085 -0.424 0.366 RESID 151 (R): 0.328 -0.183 0.783 1.448 1.007 0.354 RESID 152 (L): 3.528 -0.270 0.534 -0.032 0.298 0.991 RESID 153 (T): 5.491 -0.220 0.284 1.166 0.006 0.881 RESID 154 (R): -0.396 -0.106 0.181 0.372 ----- -0.428 RESID 155 (C): 4.055 -0.085 -0.066 -1.017 -0.424 0.244 RESID 156 (R): -0.836 0.185 1.371 0.862 -0.340 1.202 RESID 157 (T): 3.492 0.124 -0.392 0.665 0.262 0.776 RESID 158 (A): 1.666 ----- 1.577 0.582 -1.372 0.181 RESID 159 (I): 3.246 -0.339 -1.603 2.367 ----- 0.572 RESID 160 (A): -0.724 ----- ----- 0.319 -0.559 0.208 RESID 164 (R): ----- -0.274 0.095 -0.246 -0.066 0.355 RESID 165 (A): 0.243 -0.055 0.664 0.166 0.300 0.121 RESID 166 (L): 0.883 ----- ----- -0.169 0.522 0.411 RESID 167 (E): ----- -0.045 -2.240 -0.562 0.236 ----- RESID 168 (R): -1.644 -0.052 -0.390 -0.799 -0.020 -0.052 RESID 169 (I): 5.453 -0.262 0.428 1.754 1.374 0.238 RESID 170 (T): 1.352 0.194 -1.333 -3.657 0.627 -0.100 DATA CS_STAT_INFO N RMS: 2.247 ppm Count: 132 Average Difference: -0.455 +/- 2.208 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 136 Average Difference: 0.102 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 133 Average Difference: -0.152 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 149 Average Difference: -0.261 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 0.816 ppm Count: 138 Average Difference: 0.034 +/- 0.818 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 134 Average Difference: -0.254 +/- 0.547 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.498 -0.146 RESID 4 (P): C 177.939 177.939 176.414 1.525 RESID 4 (P): CA 64.407 64.407 62.807 1.600 RESID 4 (P): CB 31.729 31.729 32.364 -0.635 RESID 5 (L): N 121.414 121.414 124.853 -3.439 RESID 5 (L): CA 56.929 56.929 56.220 0.709 RESID 5 (L): CB 41.653 41.653 42.771 -1.118 RESID 5 (L): H 7.873 7.873 8.458 -0.585 RESID 6 (L): C 178.392 178.392 178.948 -0.556 RESID 6 (L): CA 57.486 57.486 57.221 0.265 RESID 6 (L): CB 42.246 42.246 41.970 0.276 RESID 7 (L): N 118.853 118.853 120.148 -1.295 RESID 7 (L): HA 3.943 3.943 4.093 -0.150 RESID 7 (L): C 178.010 178.010 178.839 -0.829 RESID 7 (L): CA 58.239 58.239 57.760 0.479 RESID 7 (L): CB 41.849 41.849 41.560 0.289 RESID 7 (L): H 7.899 7.899 8.089 -0.190 RESID 8 (Q): N 117.538 117.538 118.084 -0.546 RESID 8 (Q): HA 3.942 3.942 4.054 -0.112 RESID 8 (Q): C 178.603 178.603 178.307 0.296 RESID 8 (Q): CA 59.298 59.298 59.661 -0.363 RESID 8 (Q): CB 28.369 28.369 28.675 -0.307 RESID 8 (Q): H 8.011 8.011 8.897 -0.886 RESID 9 (S): N 114.297 114.297 116.983 -2.686 RESID 9 (S): HA 4.232 4.232 4.250 -0.018 RESID 9 (S): C 173.615 173.615 176.623 -3.008 RESID 9 (S): CA 61.259 61.259 62.372 -1.113 RESID 9 (S): CB 62.889 62.889 62.905 -0.016 RESID 9 (S): H 8.100 8.100 7.639 0.461 RESID 10 (L): N 121.752 121.752 122.462 -0.710 RESID 10 (L): C 177.475 177.475 178.790 -1.315 RESID 10 (L): CA 58.483 58.483 58.202 0.281 RESID 10 (L): CB 41.438 41.438 41.800 -0.362 RESID 10 (L): H 7.996 7.996 8.101 -0.105 RESID 11 (K): N 119.475 119.475 118.112 1.363 RESID 11 (K): HA 3.913 3.913 4.061 -0.148 RESID 11 (K): C 179.915 179.915 179.249 0.666 RESID 11 (K): CA 60.776 60.776 59.233 1.542 RESID 11 (K): CB 32.481 32.481 32.107 0.374 RESID 11 (K): H 8.621 8.621 8.040 0.581 RESID 12 (T): N 115.770 115.770 115.432 0.338 RESID 12 (T): HA 3.981 3.981 4.118 -0.137 RESID 12 (T): C 177.131 177.131 176.512 0.619 RESID 12 (T): CA 66.418 66.418 65.844 0.574 RESID 12 (T): CB 68.863 68.863 68.207 0.656 RESID 12 (T): H 8.068 8.068 7.801 0.268 RESID 13 (R): N 122.076 122.076 121.401 0.675 RESID 13 (R): HA 4.128 4.128 4.054 0.074 RESID 13 (R): C 179.627 179.627 178.835 0.792 RESID 13 (R): CA 59.681 59.681 59.330 0.351 RESID 13 (R): CB 31.366 31.366 29.980 1.386 RESID 13 (R): H 7.998 7.998 7.737 0.261 RESID 14 (V): N 120.800 120.800 119.251 1.549 RESID 14 (V): HA 3.579 3.579 3.654 -0.075 RESID 14 (V): C 177.399 177.399 177.095 0.304 RESID 14 (V): CA 67.328 67.328 66.428 0.900 RESID 14 (V): CB 31.290 31.290 31.711 -0.421 RESID 14 (V): H 8.534 8.534 7.299 1.235 RESID 15 (A): N 122.924 122.924 121.204 1.720 RESID 15 (A): HA 4.191 4.191 3.759 0.432 RESID 15 (A): C 179.766 179.766 179.084 0.682 RESID 15 (A): CA 55.406 55.406 54.134 1.272 RESID 15 (A): CB 17.798 17.798 18.268 -0.470 RESID 15 (A): H 7.970 7.970 7.517 0.453 RESID 16 (A): N 121.404 121.404 121.605 -0.201 RESID 16 (A): HA 3.910 3.910 4.145 -0.235 RESID 16 (A): C 177.533 177.533 179.363 -1.830 RESID 16 (A): CA 54.718 54.718 54.658 0.060 RESID 16 (A): CB 18.066 18.066 18.541 -0.475 RESID 16 (A): H 8.038 8.038 7.982 0.056 RESID 17 (L): N 120.033 120.033 117.875 2.158 RESID 17 (L): HA 4.064 4.064 3.929 0.135 RESID 17 (L): C 178.705 178.705 178.983 -0.278 RESID 17 (L): CA 57.493 57.493 57.473 0.020 RESID 17 (L): CB 42.607 42.607 41.763 0.844 RESID 17 (L): H 7.951 7.951 7.553 0.398 RESID 18 (H): N 118.009 118.009 118.258 -0.249 RESID 18 (H): HA 4.014 4.014 4.169 -0.155 RESID 18 (H): C 177.934 177.934 177.355 0.579 RESID 18 (H): CA 60.325 60.325 59.160 1.165 RESID 18 (H): CB 28.703 28.703 30.024 -1.321 RESID 18 (H): H 8.339 8.339 7.804 0.535 RESID 19 (T): N 114.200 114.200 112.221 1.979 RESID 19 (T): HA 4.032 4.032 4.125 -0.093 RESID 19 (T): C 175.507 175.507 176.751 -1.244 RESID 19 (T): CA 65.558 65.558 65.317 0.241 RESID 19 (T): CB 68.853 68.853 69.134 -0.281 RESID 19 (T): H 7.667 7.667 7.625 0.042 RESID 20 (L): N 121.500 121.500 121.831 -0.331 RESID 20 (L): HA 4.135 4.135 4.285 -0.150 RESID 20 (L): C 177.597 177.597 177.203 0.394 RESID 20 (L): CA 57.326 57.326 56.429 0.897 RESID 20 (L): CB 43.485 43.485 42.175 1.310 RESID 20 (L): H 7.550 7.550 7.418 0.132 RESID 21 (I): N 114.410 114.410 115.430 -1.020 RESID 21 (I): HA 3.837 3.837 3.918 -0.081 RESID 21 (I): C 176.555 176.555 176.156 0.399 RESID 21 (I): CA 61.401 61.401 60.240 1.161 RESID 21 (I): CB 36.924 36.924 37.511 -0.587 RESID 21 (I): H 8.381 8.381 8.042 0.339 RESID 22 (G): N 108.631 108.631 110.314 -1.683 RESID 22 (G): CA 48.174 48.174 46.831 1.343 RESID 22 (G): H 7.671 7.671 7.596 0.075 RESID 23 (P): HA 4.427 4.427 4.307 0.120 RESID 23 (P): C 177.167 177.167 177.353 -0.186 RESID 23 (P): CA 64.692 64.692 64.365 0.327 RESID 23 (P): CB 32.179 32.179 31.300 0.879 RESID 24 (L): N 117.331 117.331 116.437 0.894 RESID 24 (L): HA 4.428 4.428 4.715 -0.287 RESID 24 (L): C 178.065 178.065 177.813 0.252 RESID 24 (L): CA 54.289 54.289 55.071 -0.782 RESID 24 (L): CB 42.787 42.787 41.468 1.319 RESID 24 (L): H 7.894 7.894 7.605 0.289 RESID 25 (A): N 121.648 121.648 121.649 -0.001 RESID 25 (A): HA 3.642 3.642 3.834 -0.192 RESID 25 (A): C 178.615 178.615 178.324 0.291 RESID 25 (A): CA 55.294 55.294 54.649 0.645 RESID 25 (A): CB 19.113 19.113 18.109 1.004 RESID 25 (A): H 7.586 7.586 7.206 0.380 RESID 26 (S): N 109.404 109.404 112.067 -2.663 RESID 26 (S): HA 4.204 4.204 4.511 -0.307 RESID 26 (S): C 174.433 174.433 174.911 -0.478 RESID 26 (S): CA 58.969 58.969 59.127 -0.158 RESID 26 (S): CB 63.568 63.568 63.923 -0.355 RESID 26 (S): H 8.090 8.090 8.316 -0.226 RESID 27 (Q): N 122.159 122.159 121.067 1.092 RESID 27 (Q): CA 57.101 57.101 55.135 1.966 RESID 27 (Q): CB 29.625 29.625 30.531 -0.906 RESID 27 (Q): H 7.889 7.889 7.722 0.167 RESID 30 (F): HA 4.581 4.581 4.626 -0.045 RESID 30 (F): C 175.397 175.397 175.646 -0.249 RESID 30 (F): CA 55.975 55.975 58.449 -2.474 RESID 30 (F): CB 41.477 41.477 38.306 3.171 RESID 31 (S): N 122.483 122.483 122.288 0.195 RESID 31 (S): CA 58.044 58.044 55.044 3.000 RESID 31 (S): CB 62.334 62.334 64.341 -2.006 RESID 31 (S): H 10.332 10.332 8.320 2.012 RESID 32 (P): HA 4.427 4.427 4.498 -0.071 RESID 32 (P): C 177.165 177.165 177.311 -0.146 RESID 32 (P): CA 64.391 64.391 64.031 0.360 RESID 32 (P): CB 32.073 32.073 32.114 -0.040 RESID 33 (R): N 114.830 114.830 117.541 -2.711 RESID 33 (R): HA 4.298 4.298 4.474 -0.176 RESID 33 (R): C 175.978 175.978 174.973 1.005 RESID 33 (R): CA 55.219 55.219 55.238 -0.019 RESID 33 (R): CB 30.192 30.192 30.191 0.001 RESID 33 (R): H 7.627 7.627 7.932 -0.305 RESID 34 (F): N 121.713 121.713 122.076 -0.363 RESID 34 (F): HA 4.373 4.373 4.401 -0.028 RESID 34 (F): C 175.522 175.522 175.216 0.306 RESID 34 (F): CA 58.188 58.188 57.635 0.553 RESID 34 (F): CB 39.252 39.252 38.896 0.356 RESID 34 (F): H 7.435 7.435 7.728 -0.293 RESID 35 (D): N 128.517 128.517 128.301 0.216 RESID 35 (D): HA 4.542 4.542 4.991 -0.449 RESID 35 (D): C 175.542 175.542 176.320 -0.778 RESID 35 (D): CA 53.301 53.301 53.952 -0.651 RESID 35 (D): CB 39.897 39.897 42.484 -2.587 RESID 35 (D): H 7.716 7.716 8.851 -1.135 RESID 36 (R): N 123.319 123.319 122.561 0.758 RESID 36 (R): HA 3.591 3.591 4.495 -0.904 RESID 36 (R): C 177.713 177.713 177.892 -0.179 RESID 36 (R): CA 58.393 58.393 57.357 1.036 RESID 36 (R): CB 30.127 30.127 30.479 -0.351 RESID 36 (R): H 7.986 7.986 8.837 -0.851 RESID 37 (Q): N 115.995 115.995 118.565 -2.570 RESID 37 (Q): HA 4.216 4.216 4.220 -0.004 RESID 37 (Q): C 176.758 176.758 177.055 -0.297 RESID 37 (Q): CA 57.449 57.449 57.786 -0.337 RESID 37 (Q): CB 27.855 27.855 28.564 -0.709 RESID 37 (Q): H 8.404 8.404 8.360 0.044 RESID 38 (L): N 118.578 118.578 120.250 -1.672 RESID 38 (L): HA 3.877 3.877 4.254 -0.377 RESID 38 (L): C 174.588 174.588 176.192 -1.604 RESID 38 (L): CA 55.229 55.229 55.089 0.140 RESID 38 (L): CB 42.962 42.962 42.821 0.141 RESID 38 (L): H 7.200 7.200 7.795 -0.595 RESID 39 (F): N 116.297 116.297 118.992 -2.695 RESID 39 (F): HA 4.654 4.654 4.740 -0.086 RESID 39 (F): C 174.819 174.819 174.669 0.150 RESID 39 (F): CA 56.468 56.468 56.504 -0.036 RESID 39 (F): CB 42.167 42.167 42.683 -0.516 RESID 39 (F): H 7.643 7.643 7.385 0.258 RESID 40 (A): N 129.265 129.265 127.306 1.959 RESID 40 (A): HA 4.362 4.362 4.728 -0.366 RESID 40 (A): C 179.902 179.902 175.754 4.148 RESID 40 (A): CA 53.050 53.050 51.263 1.787 RESID 40 (A): CB 19.621 19.621 19.222 0.399 RESID 40 (A): H 11.522 11.522 8.607 2.916 RESID 41 (C): N 119.133 119.133 120.387 -1.254 RESID 41 (C): HA 4.157 4.157 4.596 -0.439 RESID 41 (C): C 174.235 174.235 174.394 -0.159 RESID 41 (C): CA 58.841 58.841 59.121 -0.280 RESID 41 (C): CB 28.192 28.192 30.216 -2.024 RESID 41 (C): H 9.485 9.485 8.659 0.826 RESID 42 (R): N 122.708 122.708 123.142 -0.434 RESID 42 (R): HA 4.452 4.452 4.565 -0.113 RESID 42 (R): C 177.110 177.110 176.016 1.094 RESID 42 (R): CA 55.230 55.230 56.110 -0.880 RESID 42 (R): CB 29.559 29.559 30.957 -1.398 RESID 42 (R): H 8.436 8.436 8.886 -0.450 RESID 43 (G): N 108.436 108.436 108.087 0.349 RESID 43 (G): C 173.531 173.531 173.722 -0.191 RESID 43 (G): CA 45.512 45.512 44.975 0.537 RESID 43 (G): H 7.740 7.740 8.011 -0.271 RESID 44 (A): N 122.462 122.462 124.855 -2.393 RESID 44 (A): HA 4.518 4.518 4.659 -0.141 RESID 44 (A): C 176.735 176.735 176.639 0.096 RESID 44 (A): CA 52.442 52.442 52.236 0.206 RESID 44 (A): CB 20.752 20.752 20.830 -0.078 RESID 44 (A): H 8.401 8.401 8.662 -0.261 RESID 45 (R): N 114.663 114.663 116.085 -1.422 RESID 45 (R): HA 4.981 4.981 4.432 0.549 RESID 45 (R): C 177.959 177.959 177.023 0.936 RESID 45 (R): CA 53.884 53.884 55.855 -1.971 RESID 45 (R): CB 32.076 32.076 30.877 1.199 RESID 45 (R): H 8.016 8.016 8.110 -0.094 RESID 46 (L): N 124.360 124.360 121.862 2.498 RESID 46 (L): HA 4.051 4.051 4.103 -0.052 RESID 46 (L): C 179.163 179.163 177.742 1.421 RESID 46 (L): CA 58.823 58.823 56.781 2.042 RESID 46 (L): CB 41.630 41.630 41.942 -0.312 RESID 46 (L): H 8.934 8.934 8.608 0.326 RESID 47 (G): N 103.202 103.202 105.594 -2.392 RESID 47 (G): C 175.652 175.652 175.915 -0.263 RESID 47 (G): CA 46.941 46.941 47.172 -0.231 RESID 47 (G): H 9.370 9.370 8.499 0.871 RESID 48 (D): N 121.215 121.215 121.013 0.202 RESID 48 (D): HA 4.353 4.353 4.542 -0.189 RESID 48 (D): C 178.160 178.160 177.685 0.475 RESID 48 (D): CA 57.534 57.534 57.348 0.186 RESID 48 (D): CB 40.579 40.579 41.121 -0.542 RESID 48 (D): H 7.664 7.664 7.880 -0.216 RESID 49 (Y): N 120.041 120.041 119.639 0.402 RESID 49 (Y): HA 3.953 3.953 4.328 -0.375 RESID 49 (Y): C 177.558 177.558 177.676 -0.118 RESID 49 (Y): CA 60.713 60.713 60.917 -0.204 RESID 49 (Y): CB 37.613 37.613 38.561 -0.948 RESID 49 (Y): H 7.226 7.226 7.485 -0.259 RESID 50 (L): N 120.180 120.180 119.510 0.670 RESID 50 (L): HA 4.077 4.077 4.173 -0.096 RESID 50 (L): C 177.830 177.830 179.193 -1.363 RESID 50 (L): CA 58.139 58.139 57.165 0.974 RESID 50 (L): CB 41.229 41.229 40.863 0.366 RESID 50 (L): H 7.456 7.456 8.112 -0.656 RESID 51 (T): N 115.985 115.985 115.289 0.696 RESID 51 (T): HA 3.961 3.961 4.119 -0.158 RESID 51 (T): C 176.085 176.085 176.860 -0.775 RESID 51 (T): CA 66.997 66.997 66.943 0.054 RESID 51 (T): CB 68.571 68.571 68.644 -0.073 RESID 51 (T): H 8.048 8.048 7.775 0.273 RESID 52 (E): N 121.979 121.979 120.338 1.641 RESID 52 (E): HA 4.183 4.183 4.178 0.005 RESID 52 (E): C 178.558 178.558 178.267 0.291 RESID 52 (E): CA 60.443 60.443 58.967 1.476 RESID 52 (E): CB 28.770 28.770 29.452 -0.682 RESID 52 (E): H 7.467 7.467 7.818 -0.351 RESID 53 (A): N 123.055 123.055 122.696 0.359 RESID 53 (A): HA 4.332 4.332 4.178 0.154 RESID 53 (A): C 179.511 179.511 179.805 -0.294 RESID 53 (A): CA 55.429 55.429 55.115 0.314 RESID 53 (A): CB 17.029 17.029 18.291 -1.262 RESID 53 (A): H 8.063 8.063 7.722 0.341 RESID 54 (E): N 116.721 116.721 118.517 -1.796 RESID 54 (E): HA 3.898 3.898 4.064 -0.166 RESID 54 (E): C 180.024 180.024 179.165 0.859 RESID 54 (E): CA 60.324 60.324 59.307 1.016 RESID 54 (E): CB 28.967 28.967 29.757 -0.790 RESID 54 (E): H 8.396 8.396 8.171 0.225 RESID 55 (E): N 122.383 122.383 119.153 3.230 RESID 55 (E): HA 4.024 4.024 4.287 -0.263 RESID 55 (E): C 179.390 179.390 179.191 0.199 RESID 55 (E): CA 59.609 59.609 58.756 0.853 RESID 55 (E): CB 29.203 29.203 29.689 -0.485 RESID 55 (E): H 8.509 8.509 7.867 0.642 RESID 56 (S): N 118.392 118.392 115.661 2.731 RESID 56 (S): HA 3.806 3.806 4.288 -0.482 RESID 56 (S): C 176.327 176.327 175.865 0.462 RESID 56 (S): CA 62.239 62.239 61.901 0.338 RESID 56 (S): CB 63.549 63.549 63.054 0.495 RESID 56 (S): H 8.920 8.920 7.628 1.292 RESID 57 (L): N 122.726 122.726 122.379 0.347 RESID 57 (L): HA 4.069 4.069 4.220 -0.151 RESID 57 (L): C 178.015 178.015 177.788 0.227 RESID 57 (L): CA 58.403 58.403 57.727 0.676 RESID 57 (L): CB 40.841 40.841 42.008 -1.167 RESID 57 (L): H 7.990 7.990 7.462 0.528 RESID 58 (T): N 117.384 117.384 110.564 6.820 RESID 58 (T): HA 4.237 4.237 4.216 0.021 RESID 58 (T): C 177.853 177.853 176.717 1.136 RESID 58 (T): CA 66.700 66.700 65.789 0.911 RESID 58 (T): CB 68.472 68.472 68.659 -0.187 RESID 58 (T): H 8.036 8.036 7.742 0.294 RESID 59 (H): N 121.598 121.598 121.300 0.298 RESID 59 (H): CA 58.257 58.257 59.428 -1.171 RESID 59 (H): CB 30.241 30.241 30.304 -0.063 RESID 59 (H): H 8.306 8.306 7.716 0.590 RESID 61 (E): HA 3.731 3.731 3.929 -0.198 RESID 61 (E): C 178.397 178.397 178.554 -0.157 RESID 61 (E): CA 60.559 60.559 59.290 1.269 RESID 61 (E): CB 29.474 29.474 29.416 0.058 RESID 62 (A): N 120.523 120.523 121.530 -1.007 RESID 62 (A): HA 4.206 4.206 4.120 0.086 RESID 62 (A): C 178.841 178.841 179.365 -0.524 RESID 62 (A): CA 55.461 55.461 54.791 0.670 RESID 62 (A): CB 17.776 17.776 18.118 -0.342 RESID 62 (A): H 7.727 7.727 7.446 0.281 RESID 63 (A): N 120.024 120.024 120.331 -0.307 RESID 63 (A): HA 4.182 4.182 4.357 -0.175 RESID 63 (A): C 179.925 179.925 179.490 0.435 RESID 63 (A): CA 55.331 55.331 54.142 1.189 RESID 63 (A): CB 18.250 18.250 18.584 -0.334 RESID 63 (A): H 7.834 7.834 7.494 0.340 RESID 64 (V): N 119.517 119.517 118.712 0.805 RESID 64 (V): HA 3.517 3.517 3.527 -0.010 RESID 64 (V): C 179.711 179.711 177.375 2.336 RESID 64 (V): CA 66.214 66.214 66.234 -0.020 RESID 64 (V): CB 31.623 31.623 31.700 -0.077 RESID 64 (V): H 8.505 8.505 7.426 1.079 RESID 65 (N): N 119.510 119.510 115.778 3.732 RESID 65 (N): HA 4.443 4.443 4.532 -0.089 RESID 65 (N): C 177.042 177.042 176.493 0.549 RESID 65 (N): CA 55.956 55.956 55.843 0.113 RESID 65 (N): CB 38.308 38.308 38.661 -0.353 RESID 65 (N): H 8.104 8.104 7.802 0.302 RESID 66 (Q): N 116.880 116.880 116.905 -0.025 RESID 66 (Q): HA 4.247 4.247 4.260 -0.013 RESID 66 (Q): C 176.836 176.836 176.799 0.037 RESID 66 (Q): CA 56.373 56.373 56.918 -0.545 RESID 66 (Q): CB 29.380 29.380 29.557 -0.177 RESID 66 (Q): H 7.936 7.936 7.326 0.610 RESID 67 (G): N 108.555 108.555 106.376 2.179 RESID 67 (G): C 174.530 174.530 173.771 0.759 RESID 67 (G): CA 46.264 46.264 44.582 1.682 RESID 67 (G): H 7.878 7.878 7.744 0.134 RESID 68 (D): N 119.205 119.205 122.318 -3.113 RESID 68 (D): HA 4.768 4.768 4.791 -0.023 RESID 68 (D): C 175.429 175.429 175.790 -0.361 RESID 68 (D): CA 52.329 52.329 54.327 -1.998 RESID 68 (D): CB 40.169 40.169 41.645 -1.476 RESID 68 (D): H 7.719 7.719 7.903 -0.184 RESID 69 (A): N 127.348 127.348 127.612 -0.264 RESID 69 (A): HA 3.926 3.926 4.186 -0.260 RESID 69 (A): C 180.433 180.433 179.120 1.313 RESID 69 (A): CA 55.674 55.674 54.664 1.010 RESID 69 (A): CB 19.046 19.046 18.972 0.074 RESID 69 (A): H 8.192 8.192 8.728 -0.536 RESID 70 (T): N 114.481 114.481 113.472 1.009 RESID 70 (T): HA 4.002 4.002 4.092 -0.090 RESID 70 (T): C 176.469 176.469 176.477 -0.008 RESID 70 (T): CA 66.005 66.005 66.066 -0.061 RESID 70 (T): CB 68.600 68.600 68.737 -0.137 RESID 70 (T): H 8.411 8.411 8.529 -0.118 RESID 71 (R): N 123.465 123.465 121.302 2.163 RESID 71 (R): HA 4.146 4.146 4.471 -0.325 RESID 71 (R): C 178.134 178.134 178.819 -0.685 RESID 71 (R): CA 58.685 58.685 58.904 -0.219 RESID 71 (R): CB 30.608 30.608 30.080 0.528 RESID 71 (R): H 7.479 7.479 7.868 -0.389 RESID 72 (V): N 118.464 118.464 120.640 -2.176 RESID 72 (V): HA 3.317 3.317 3.770 -0.453 RESID 72 (V): C 176.705 176.705 177.300 -0.595 RESID 72 (V): CA 67.074 67.074 66.058 1.016 RESID 72 (V): CB 31.990 31.990 31.802 0.188 RESID 72 (V): H 8.226 8.226 7.651 0.575 RESID 73 (A): N 118.705 118.705 122.543 -3.838 RESID 73 (A): HA 4.004 4.004 4.140 -0.136 RESID 73 (A): C 180.225 180.225 179.393 0.832 RESID 73 (A): CA 55.396 55.396 55.058 0.338 RESID 73 (A): CB 18.051 18.051 18.173 -0.122 RESID 73 (A): H 7.569 7.569 7.796 -0.227 RESID 74 (W): N 117.992 117.992 120.387 -2.395 RESID 74 (W): HA 4.290 4.290 4.339 -0.049 RESID 74 (W): C 179.152 179.152 177.420 1.732 RESID 74 (W): CA 61.147 61.147 59.972 1.175 RESID 74 (W): CB 29.408 29.408 29.364 0.044 RESID 74 (W): H 7.698 7.698 7.897 -0.199 RESID 75 (L): N 120.018 120.018 121.345 -1.327 RESID 75 (L): HA 3.802 3.802 3.477 0.325 RESID 75 (L): C 179.167 179.167 178.461 0.706 RESID 75 (L): CA 57.770 57.770 57.753 0.017 RESID 75 (L): CB 43.478 43.478 41.817 1.661 RESID 75 (L): H 8.701 8.701 7.621 1.080 RESID 76 (A): N 121.674 121.674 120.955 0.719 RESID 76 (A): HA 3.849 3.849 3.935 -0.086 RESID 76 (A): C 179.966 179.966 179.790 0.176 RESID 76 (A): CA 55.837 55.837 55.072 0.765 RESID 76 (A): CB 18.139 18.139 18.011 0.128 RESID 76 (A): H 8.918 8.918 8.075 0.843 RESID 77 (E): N 118.509 118.509 118.111 0.398 RESID 77 (E): HA 3.909 3.909 4.019 -0.110 RESID 77 (E): C 178.967 178.967 179.186 -0.219 RESID 77 (E): CA 59.363 59.363 59.238 0.125 RESID 77 (E): CB 29.436 29.436 29.578 -0.142 RESID 77 (E): H 7.495 7.495 7.887 -0.392 RESID 78 (R): N 121.040 121.040 119.548 1.492 RESID 78 (R): HA 3.796 3.796 4.040 -0.244 RESID 78 (R): C 178.108 178.108 178.343 -0.235 RESID 78 (R): CA 58.581 58.581 58.589 -0.007 RESID 78 (R): CB 29.491 29.491 29.990 -0.499 RESID 78 (R): H 7.709 7.709 7.498 0.211 RESID 79 (L): N 119.560 119.560 120.131 -0.571 RESID 79 (L): HA 4.253 4.253 4.091 0.162 RESID 79 (L): C 178.451 178.451 178.535 -0.084 RESID 79 (L): CA 57.432 57.432 57.761 -0.329 RESID 79 (L): CB 41.446 41.446 42.006 -0.560 RESID 79 (L): H 8.562 8.562 8.074 0.488 RESID 80 (A): N 120.047 120.047 120.307 -0.260 RESID 80 (A): HA 3.822 3.822 4.022 -0.200 RESID 80 (A): C 179.778 179.778 179.360 0.418 RESID 80 (A): CA 56.013 56.013 54.844 1.169 RESID 80 (A): CB 17.750 17.750 18.044 -0.294 RESID 80 (A): H 8.073 8.073 7.614 0.459 RESID 81 (A): N 119.605 119.605 120.942 -1.337 RESID 81 (A): HA 4.121 4.121 4.329 -0.208 RESID 81 (A): C 180.969 180.969 179.739 1.230 RESID 81 (A): CA 55.027 55.027 54.386 0.641 RESID 81 (A): CB 18.265 18.265 18.543 -0.278 RESID 81 (A): H 7.517 7.517 7.571 -0.054 RESID 82 (Q): N 120.268 120.268 117.291 2.977 RESID 82 (Q): HA 3.577 3.577 4.078 -0.501 RESID 82 (Q): C 178.713 178.713 178.454 0.259 RESID 82 (Q): CA 59.724 59.724 58.663 1.061 RESID 82 (Q): CB 28.109 28.109 28.922 -0.813 RESID 82 (Q): H 8.290 8.290 7.737 0.553 RESID 83 (I): N 118.450 118.450 118.891 -0.441 RESID 83 (I): HA 3.541 3.541 3.754 -0.213 RESID 83 (I): C 177.811 177.811 177.467 0.344 RESID 83 (I): CA 65.755 65.755 64.671 1.084 RESID 83 (I): CB 38.379 38.379 37.605 0.774 RESID 83 (I): H 8.779 8.779 7.487 1.292 RESID 84 (E): N 118.709 118.709 120.251 -1.542 RESID 84 (E): HA 3.953 3.953 4.003 -0.050 RESID 84 (E): C 178.940 178.940 179.170 -0.230 RESID 84 (E): CA 59.557 59.557 59.182 0.375 RESID 84 (E): CB 29.321 29.321 29.104 0.217 RESID 84 (E): H 7.885 7.885 7.801 0.084 RESID 85 (A): N 120.392 120.392 121.934 -1.542 RESID 85 (A): HA 4.156 4.156 4.206 -0.050 RESID 85 (A): C 181.291 181.291 179.785 1.506 RESID 85 (A): CA 55.262 55.262 54.708 0.554 RESID 85 (A): CB 18.839 18.839 18.768 0.071 RESID 85 (A): H 8.013 8.013 7.578 0.435 RESID 86 (L): N 118.589 118.589 118.159 0.430 RESID 86 (L): HA 4.051 4.051 4.176 -0.125 RESID 86 (L): C 178.323 178.323 179.257 -0.934 RESID 86 (L): CA 58.121 58.121 57.754 0.367 RESID 86 (L): CB 42.757 42.757 41.994 0.763 RESID 86 (L): H 8.266 8.266 8.080 0.186 RESID 87 (Q): N 119.915 119.915 117.983 1.932 RESID 87 (Q): HA 3.716 3.716 4.016 -0.300 RESID 87 (Q): C 178.971 178.971 178.611 0.360 RESID 87 (Q): CA 59.810 59.810 59.147 0.663 RESID 87 (Q): CB 28.316 28.316 28.730 -0.414 RESID 87 (Q): H 8.933 8.933 7.760 1.173 RESID 88 (R): N 118.312 118.312 119.320 -1.008 RESID 88 (R): HA 4.058 4.058 4.159 -0.101 RESID 88 (R): C 179.306 179.306 178.590 0.716 RESID 88 (R): CA 59.434 59.434 58.983 0.452 RESID 88 (R): CB 30.288 30.288 30.409 -0.121 RESID 88 (R): H 7.975 7.975 7.677 0.298 RESID 89 (E): N 119.678 119.678 118.757 0.921 RESID 89 (E): HA 4.180 4.180 4.163 0.017 RESID 89 (E): C 178.781 178.781 177.923 0.858 RESID 89 (E): CA 58.180 58.180 58.910 -0.730 RESID 89 (E): CB 29.526 29.526 29.747 -0.221 RESID 89 (E): H 7.729 7.729 7.612 0.117 RESID 90 (A): N 121.010 121.010 120.718 0.292 RESID 90 (A): HA 3.918 3.918 4.225 -0.307 RESID 90 (A): C 177.601 177.601 178.895 -1.294 RESID 90 (A): CA 54.499 54.499 54.599 -0.100 RESID 90 (A): CB 18.320 18.320 18.816 -0.496 RESID 90 (A): H 8.294 8.294 7.632 0.662 RESID 91 (A): N 119.888 119.888 120.595 -0.707 RESID 91 (A): HA 4.167 4.167 4.213 -0.046 RESID 91 (A): C 179.459 179.459 179.243 0.216 RESID 91 (A): CA 54.453 54.453 54.498 -0.045 RESID 91 (A): CB 18.452 18.452 18.572 -0.120 RESID 91 (A): H 7.809 7.809 7.742 0.067 RESID 92 (T): N 112.361 112.361 110.783 1.578 RESID 92 (T): HA 4.079 4.079 4.182 -0.103 RESID 92 (T): C 175.581 175.581 176.519 -0.938 RESID 92 (T): CA 64.462 64.462 63.918 0.544 RESID 92 (T): CB 69.311 69.311 68.970 0.341 RESID 92 (T): H 7.746 7.746 7.866 -0.120 RESID 93 (A): N 124.435 124.435 125.371 -0.936 RESID 93 (A): HA 4.160 4.160 4.344 -0.184 RESID 93 (A): C 178.916 178.916 179.105 -0.189 RESID 93 (A): CA 54.192 54.192 54.436 -0.244 RESID 93 (A): CB 19.195 19.195 18.251 0.944 RESID 93 (A): H 8.014 8.014 8.228 -0.214 RESID 94 (T): N 111.825 111.825 114.233 -2.408 RESID 94 (T): HA 4.081 4.081 3.877 0.204 RESID 94 (T): C 175.073 175.073 175.065 0.008 RESID 94 (T): CA 63.792 63.792 64.374 -0.582 RESID 94 (T): CB 69.500 69.500 68.659 0.841 RESID 94 (T): H 7.831 7.831 7.742 0.089 RESID 95 (L): N 122.996 122.996 119.816 3.180 RESID 95 (L): HA 4.220 4.220 4.319 -0.099 RESID 95 (L): C 177.650 177.650 177.397 0.253 RESID 95 (L): CA 56.214 56.214 55.432 0.782 RESID 95 (L): CB 42.163 42.163 41.975 0.188 RESID 95 (L): H 7.725 7.725 7.355 0.370 RESID 96 (R): N 119.935 119.935 117.321 2.614 RESID 96 (R): CA 56.498 56.498 57.237 -0.739 RESID 96 (R): CB 30.354 30.354 31.186 -0.832 RESID 96 (R): H 7.986 7.986 7.366 0.620 RESID 97 (R): HA 4.214 4.214 4.649 -0.435 RESID 97 (R): C 176.534 176.534 175.239 1.295 RESID 97 (R): CA 57.993 57.993 55.597 2.396 RESID 97 (R): CB 30.462 30.462 29.793 0.669 RESID 98 (H): N 120.885 120.885 116.651 4.234 RESID 98 (H): HA 4.531 4.531 4.655 -0.124 RESID 98 (H): C 175.616 175.616 174.926 0.690 RESID 98 (H): CA 56.712 56.712 56.119 0.593 RESID 98 (H): CB 30.436 30.436 30.250 0.186 RESID 98 (H): H 7.985 7.985 8.318 -0.333 RESID 99 (E): N 121.579 121.579 119.073 2.506 RESID 99 (E): HA 4.170 4.170 4.411 -0.241 RESID 99 (E): C 176.359 176.359 176.392 -0.033 RESID 99 (E): CA 57.113 57.113 55.085 2.028 RESID 99 (E): CB 30.204 30.204 31.373 -1.169 RESID 99 (E): H 8.333 8.333 8.112 0.221 RESID 100 (N): N 118.944 118.944 118.062 0.882 RESID 100 (N): HA 4.622 4.622 4.864 -0.242 RESID 100 (N): C 175.239 175.239 176.135 -0.896 RESID 100 (N): CA 53.455 53.455 54.041 -0.586 RESID 100 (N): CB 38.866 38.866 38.488 0.378 RESID 100 (N): H 8.394 8.394 8.706 -0.312 RESID 101 (A): N 123.286 123.286 122.797 0.489 RESID 101 (A): HA 4.161 4.161 4.285 -0.124 RESID 101 (A): C 177.232 177.232 178.152 -0.920 RESID 101 (A): CA 53.210 53.210 53.774 -0.564 RESID 101 (A): CB 19.177 19.177 18.649 0.528 RESID 101 (A): H 8.063 8.063 8.104 -0.041 RESID 102 (H): N 116.894 116.894 117.719 -0.825 RESID 102 (H): HA 4.556 4.556 4.459 0.097 RESID 102 (H): C 178.255 178.255 176.897 1.358 RESID 102 (H): CA 58.376 58.376 59.295 -0.919 RESID 102 (H): CB 30.152 30.152 29.924 0.228 RESID 102 (H): H 8.200 8.200 8.037 0.163 RESID 103 (L): N 124.186 124.186 118.939 5.247 RESID 103 (L): HA 4.090 4.090 4.162 -0.072 RESID 103 (L): CA 58.459 58.459 59.449 -0.990 RESID 103 (L): CB 41.211 41.211 40.189 1.022 RESID 103 (L): H 8.661 8.661 8.083 0.578 RESID 104 (P): HA 4.309 4.309 4.461 -0.152 RESID 104 (P): C 177.863 177.863 176.690 1.173 RESID 104 (P): CA 64.059 64.059 62.852 1.207 RESID 104 (P): CB 31.861 31.861 31.767 0.094 RESID 105 (G): N 108.757 108.757 106.507 2.250 RESID 105 (G): C 175.315 175.315 173.369 1.946 RESID 105 (G): CA 46.047 46.047 45.270 0.777 RESID 105 (G): H 8.699 8.699 7.326 1.373 RESID 106 (G): N 108.954 108.954 111.273 -2.319 RESID 106 (G): CA 46.566 46.566 45.952 0.614 RESID 106 (G): H 8.267 8.267 8.260 0.007 RESID 108 (L): HA 4.004 4.004 3.991 0.013 RESID 108 (L): C 178.535 178.535 178.720 -0.185 RESID 108 (L): CA 57.940 57.940 57.958 -0.018 RESID 108 (L): CB 42.040 42.040 41.373 0.667 RESID 109 (H): N 117.872 117.872 116.863 1.009 RESID 109 (H): HA 4.074 4.074 4.263 -0.189 RESID 109 (H): C 178.079 178.079 176.518 1.561 RESID 109 (H): CA 60.604 60.604 60.339 0.265 RESID 109 (H): CB 30.100 30.100 29.023 1.077 RESID 109 (H): H 8.122 8.122 8.162 -0.040 RESID 110 (A): N 122.573 122.573 122.215 0.358 RESID 110 (A): HA 4.144 4.144 4.356 -0.212 RESID 110 (A): C 179.952 179.952 179.260 0.692 RESID 110 (A): CA 54.979 54.979 54.725 0.254 RESID 110 (A): CB 17.982 17.982 18.666 -0.684 RESID 110 (A): H 7.850 7.850 7.717 0.133 RESID 111 (R): N 119.357 119.357 118.497 0.860 RESID 111 (R): HA 3.888 3.888 3.660 0.228 RESID 111 (R): C 177.596 177.596 179.027 -1.431 RESID 111 (R): CA 58.417 58.417 58.603 -0.186 RESID 111 (R): CB 30.090 30.090 29.793 0.297 RESID 111 (R): H 7.904 7.904 7.389 0.515 RESID 112 (L): N 119.046 119.046 119.766 -0.720 RESID 112 (L): HA 4.013 4.013 3.920 0.093 RESID 112 (L): C 178.001 178.001 178.748 -0.747 RESID 112 (L): CA 58.597 58.597 58.388 0.209 RESID 112 (L): CB 41.529 41.529 41.884 -0.355 RESID 112 (L): H 8.174 8.174 8.241 -0.067 RESID 113 (A): N 119.436 119.436 119.357 0.079 RESID 113 (A): CA 55.060 55.060 54.713 0.347 RESID 113 (A): CB 17.887 17.887 18.756 -0.869 RESID 113 (A): H 7.676 7.676 7.968 -0.292 RESID 121 (R): HA 4.077 4.077 4.124 -0.047 RESID 121 (R): C 179.291 179.291 178.638 0.653 RESID 121 (R): CA 59.527 59.527 58.816 0.711 RESID 121 (R): CB 30.210 30.210 30.100 0.110 RESID 122 (L): N 121.026 121.026 120.138 0.888 RESID 122 (L): HA 3.966 3.966 4.091 -0.125 RESID 122 (L): C 179.517 179.517 178.933 0.584 RESID 122 (L): CA 58.000 58.000 57.741 0.259 RESID 122 (L): CB 42.883 42.883 41.789 1.094 RESID 122 (L): H 8.661 8.661 7.636 1.025 RESID 123 (L): N 119.671 119.671 119.143 0.528 RESID 123 (L): HA 3.901 3.901 4.122 -0.221 RESID 123 (L): C 179.233 179.233 178.713 0.520 RESID 123 (L): CA 58.229 58.229 56.925 1.304 RESID 123 (L): CB 42.000 42.000 40.754 1.246 RESID 123 (L): H 8.579 8.579 7.742 0.837 RESID 124 (A): N 121.750 121.750 122.365 -0.615 RESID 124 (A): HA 4.178 4.178 3.992 0.186 RESID 124 (A): C 181.255 181.255 179.818 1.437 RESID 124 (A): CA 55.338 55.338 55.011 0.327 RESID 124 (A): CB 17.837 17.837 18.130 -0.293 RESID 124 (A): H 7.780 7.780 7.465 0.315 RESID 125 (M): N 118.687 118.687 117.049 1.638 RESID 125 (M): HA 4.127 4.127 4.038 0.089 RESID 125 (M): C 178.615 178.615 178.647 -0.032 RESID 125 (M): CA 59.278 59.278 59.260 0.018 RESID 125 (M): CB 34.085 34.085 32.652 1.433 RESID 125 (M): H 8.104 8.104 7.747 0.357 RESID 126 (K): N 121.762 121.762 118.945 2.817 RESID 126 (K): HA 3.700 3.700 3.979 -0.279 RESID 126 (K): C 177.479 177.479 178.996 -1.517 RESID 126 (K): CA 60.775 60.775 59.414 1.361 RESID 126 (K): CB 32.952 32.952 32.090 0.862 RESID 126 (K): H 8.824 8.824 7.653 1.171 RESID 127 (N): N 117.520 117.520 118.160 -0.640 RESID 127 (N): CA 56.627 56.627 56.798 -0.171 RESID 127 (N): CB 38.716 38.716 38.617 0.099 RESID 127 (N): H 8.578 8.578 7.980 0.598 RESID 130 (E): C 179.911 179.911 178.943 0.968 RESID 130 (E): CA 60.226 60.226 59.379 0.847 RESID 131 (Q): N 120.204 120.204 118.143 2.061 RESID 131 (Q): HA 4.075 4.075 4.008 0.067 RESID 131 (Q): C 178.766 178.766 178.285 0.481 RESID 131 (Q): CA 59.058 59.058 58.924 0.134 RESID 131 (Q): CB 28.111 28.111 28.787 -0.676 RESID 131 (Q): H 7.990 7.990 7.661 0.329 RESID 132 (R): N 118.672 118.672 118.083 0.589 RESID 132 (R): CA 58.869 58.869 58.853 0.015 RESID 132 (R): CB 30.943 30.943 30.436 0.507 RESID 132 (R): H 7.697 7.697 7.594 0.103 RESID 134 (A): HA 3.900 3.900 3.993 -0.093 RESID 134 (A): C 178.828 178.828 178.924 -0.096 RESID 134 (A): CA 54.432 54.432 54.890 -0.458 RESID 134 (A): CB 18.043 18.043 18.311 -0.268 RESID 135 (E): N 115.151 115.151 116.479 -1.328 RESID 135 (E): HA 4.027 4.027 4.169 -0.142 RESID 135 (E): C 177.360 177.360 177.992 -0.632 RESID 135 (E): CA 58.338 58.338 57.666 0.672 RESID 135 (E): CB 30.388 30.388 29.829 0.558 RESID 135 (E): H 7.148 7.148 8.070 -0.922 RESID 136 (R): N 116.876 116.876 118.684 -1.808 RESID 136 (R): HA 4.219 4.219 4.305 -0.086 RESID 136 (R): C 175.302 175.302 176.843 -1.541 RESID 136 (R): CA 56.057 56.057 56.532 -0.475 RESID 136 (R): CB 31.929 31.929 30.942 0.987 RESID 136 (R): H 7.712 7.712 7.291 0.421 RESID 137 (H): N 120.683 120.683 117.056 3.627 RESID 137 (H): HA 3.452 3.452 4.399 -0.947 RESID 137 (H): C 174.329 174.329 174.354 -0.025 RESID 137 (H): CA 55.542 55.542 57.387 -1.845 RESID 137 (H): CB 26.790 26.790 28.043 -1.253 RESID 137 (H): H 8.557 8.557 8.036 0.521 RESID 138 (D): N 121.628 121.628 120.956 0.672 RESID 138 (D): HA 4.950 4.950 4.960 -0.010 RESID 138 (D): CA 52.035 52.035 52.945 -0.910 RESID 138 (D): CB 43.368 43.368 42.252 1.116 RESID 138 (D): H 7.174 7.174 7.832 -0.658 RESID 139 (P): HA 4.510 4.510 4.208 0.302 RESID 139 (P): C 179.265 179.265 177.422 1.843 RESID 139 (P): CA 64.951 64.951 64.555 0.396 RESID 139 (P): CB 32.417 32.417 31.734 0.683 RESID 140 (Q): N 118.823 118.823 118.971 -0.148 RESID 140 (Q): HA 4.088 4.088 3.975 0.113 RESID 140 (Q): C 179.061 179.061 177.729 1.332 RESID 140 (Q): CA 58.815 58.815 58.467 0.348 RESID 140 (Q): CB 27.887 27.887 27.907 -0.020 RESID 140 (Q): H 8.669 8.669 7.850 0.819 RESID 141 (L): N 120.109 120.109 119.998 0.111 RESID 141 (L): HA 4.151 4.151 3.952 0.199 RESID 141 (L): C 178.743 178.743 178.644 0.099 RESID 141 (L): CA 57.359 57.359 57.760 -0.401 RESID 141 (L): CB 42.759 42.759 41.680 1.079 RESID 141 (L): H 7.661 7.661 7.716 -0.055 RESID 142 (A): N 120.460 120.460 120.438 0.022 RESID 142 (A): HA 3.613 3.613 4.048 -0.435 RESID 142 (A): C 180.268 180.268 179.697 0.571 RESID 142 (A): CA 55.433 55.433 54.660 0.773 RESID 142 (A): CB 17.591 17.591 18.476 -0.885 RESID 142 (A): H 7.437 7.437 7.469 -0.032 RESID 143 (R): N 117.259 117.259 118.371 -1.112 RESID 143 (R): CA 59.331 59.331 59.614 -0.283 RESID 143 (R): H 7.534 7.534 7.715 -0.181 RESID 144 (E): C 179.443 179.443 179.105 0.338 RESID 144 (E): CA 59.745 59.745 59.176 0.569 RESID 144 (E): H 7.810 7.810 7.819 -0.009 RESID 145 (I): N 121.035 121.035 119.037 1.998 RESID 145 (I): HA 3.410 3.410 3.790 -0.380 RESID 145 (I): C 177.819 177.819 178.131 -0.312 RESID 145 (I): CA 66.770 66.770 65.253 1.517 RESID 145 (I): CB 38.000 38.000 37.638 0.362 RESID 145 (I): H 8.316 8.316 8.471 -0.155 RESID 146 (T): N 116.220 116.220 116.259 -0.039 RESID 146 (T): HA 3.983 3.983 3.913 0.070 RESID 146 (T): C 176.625 176.625 175.998 0.627 RESID 146 (T): CA 66.794 66.794 67.607 -0.813 RESID 146 (T): CB 68.784 68.784 68.472 0.311 RESID 146 (T): H 7.952 7.952 7.631 0.321 RESID 147 (A): N 123.814 123.814 123.627 0.187 RESID 147 (A): CA 55.152 55.152 54.722 0.430 RESID 147 (A): CB 18.042 18.042 18.316 -0.274 RESID 147 (A): H 7.770 7.770 7.465 0.305 RESID 149 (D): HA 4.467 4.467 4.385 0.082 RESID 149 (D): C 179.324 179.324 178.547 0.777 RESID 149 (D): CA 56.626 56.626 58.341 -1.715 RESID 149 (D): CB 40.891 40.891 40.781 0.111 RESID 150 (E): N 120.914 120.914 120.128 0.786 RESID 150 (E): HA 4.071 4.071 4.130 -0.059 RESID 150 (E): C 179.556 179.556 178.966 0.590 RESID 150 (E): CA 59.908 59.908 59.004 0.904 RESID 150 (E): CB 29.215 29.215 29.735 -0.520 RESID 150 (E): H 7.982 7.982 7.633 0.349 RESID 151 (R): N 119.607 119.607 119.128 0.479 RESID 151 (R): HA 3.935 3.935 4.131 -0.196 RESID 151 (R): C 179.660 179.660 178.714 0.946 RESID 151 (R): CA 59.742 59.742 58.228 1.514 RESID 151 (R): CB 30.972 30.972 29.984 0.988 RESID 151 (R): H 7.841 7.841 7.479 0.362 RESID 152 (L): N 123.664 123.664 120.196 3.468 RESID 152 (L): HA 3.856 3.856 4.147 -0.291 RESID 152 (L): C 178.669 178.669 178.069 0.600 RESID 152 (L): CA 58.514 58.514 58.462 0.051 RESID 152 (L): CB 42.154 42.154 41.938 0.216 RESID 152 (L): H 8.990 8.990 7.875 1.115 RESID 153 (T): N 118.182 118.182 112.341 5.841 RESID 153 (T): HA 3.820 3.820 4.115 -0.295 RESID 153 (T): C 177.109 177.109 176.343 0.766 RESID 153 (T): CA 67.143 67.143 65.568 1.575 RESID 153 (T): CB 68.466 68.466 68.441 0.025 RESID 153 (T): H 8.466 8.466 7.624 0.842 RESID 154 (R): N 121.725 121.725 121.862 -0.137 RESID 154 (R): HA 4.039 4.039 4.148 -0.109 RESID 154 (R): C 178.900 178.900 178.649 0.251 RESID 154 (R): CA 59.984 59.984 59.340 0.644 RESID 154 (R): H 7.819 7.819 8.025 -0.206 RESID 155 (C): N 121.649 121.649 117.689 3.960 RESID 155 (C): HA 4.081 4.081 4.093 -0.012 RESID 155 (C): C 176.250 176.250 176.057 0.193 RESID 155 (C): CA 62.185 62.185 63.794 -1.609 RESID 155 (C): CB 26.681 26.681 27.533 -0.852 RESID 155 (C): H 8.348 8.348 8.200 0.148 RESID 156 (R): N 119.140 119.140 120.302 -1.162 RESID 156 (R): HA 3.909 3.909 3.733 0.176 RESID 156 (R): C 179.713 179.713 178.131 1.582 RESID 156 (R): CA 60.642 60.642 59.440 1.202 RESID 156 (R): CB 29.554 29.554 29.937 -0.383 RESID 156 (R): H 8.750 8.750 7.485 1.265 RESID 157 (T): N 118.686 118.686 114.928 3.758 RESID 157 (T): HA 4.212 4.212 4.104 0.108 RESID 157 (T): C 175.633 175.633 175.975 -0.342 RESID 157 (T): CA 66.644 66.644 65.853 0.790 RESID 157 (T): CB 68.616 68.616 68.344 0.272 RESID 157 (T): H 8.262 8.262 7.480 0.782 RESID 158 (A): N 125.837 125.837 124.168 1.669 RESID 158 (A): C 181.302 181.302 179.673 1.629 RESID 158 (A): CA 55.429 55.429 54.792 0.637 RESID 158 (A): CB 16.778 16.778 18.145 -1.367 RESID 158 (A): H 7.578 7.578 7.403 0.175 RESID 159 (I): N 122.301 122.301 119.508 2.793 RESID 159 (I): HA 3.384 3.384 3.690 -0.306 RESID 159 (I): C 176.987 176.987 177.903 -0.916 RESID 159 (I): CA 66.971 66.971 64.719 2.252 RESID 159 (I): H 8.488 8.488 7.897 0.591 RESID 160 (A): N 122.204 122.204 122.454 -0.250 RESID 160 (A): CA 55.284 55.284 54.989 0.295 RESID 160 (A): CB 17.952 17.952 18.497 -0.545 RESID 160 (A): H 7.918 7.918 7.604 0.314 RESID 164 (R): HA 4.101 4.101 4.122 -0.021 RESID 164 (R): C 178.642 178.642 178.541 0.101 RESID 164 (R): CA 58.824 58.824 58.928 -0.103 RESID 164 (R): CB 30.200 30.200 30.171 0.029 RESID 164 (R): H 7.960 7.960 7.617 0.343 RESID 165 (A): N 122.080 122.080 121.805 0.275 RESID 165 (A): HA 4.117 4.117 4.176 -0.059 RESID 165 (A): C 180.031 180.031 178.688 1.343 RESID 165 (A): CA 54.751 54.751 54.424 0.327 RESID 165 (A): CB 18.680 18.680 18.341 0.339 RESID 165 (A): H 7.642 7.642 7.506 0.136 RESID 166 (L): N 118.952 118.952 117.758 1.194 RESID 166 (L): CA 57.102 57.102 57.356 -0.254 RESID 166 (L): CB 42.559 42.559 42.286 0.273 RESID 166 (L): H 7.997 7.997 7.525 0.472 RESID 167 (E): HA 4.037 4.037 4.160 -0.123 RESID 167 (E): C 177.524 177.524 178.871 -1.347 RESID 167 (E): CA 58.378 58.378 58.617 -0.239 RESID 167 (E): CB 29.797 29.797 29.125 0.672 RESID 168 (R): N 117.043 117.043 118.261 -1.218 RESID 168 (R): HA 4.228 4.228 4.293 -0.065 RESID 168 (R): C 176.836 176.836 177.516 -0.680 RESID 168 (R): CA 57.002 57.002 56.893 0.109 RESID 168 (R): CB 30.553 30.553 30.521 0.032 RESID 168 (R): H 7.561 7.561 7.696 -0.135 RESID 169 (I): N 118.035 118.035 116.201 1.834 RESID 169 (I): HA 4.218 4.218 4.407 -0.189 RESID 169 (I): C 176.330 176.330 177.017 -0.687 RESID 169 (I): CA 61.797 61.797 60.855 0.942 RESID 169 (I): CB 38.625 38.625 37.670 0.955 RESID 169 (I): H 7.581 7.581 7.446 0.135 RESID 170 (T): N 116.777 116.777 116.456 0.321 RESID 170 (T): HA 4.284 4.284 4.039 0.245 RESID 170 (T): C 173.561 173.561 175.084 -1.523 RESID 170 (T): CA 62.181 62.181 64.592 -2.411 RESID 170 (T): CB 69.953 69.953 69.057 0.896 RESID 170 (T): H 7.915 7.915 8.041 -0.126 N HA C CA CB H RESID 5 (L): -3.439 ----- ----- 0.709 -1.118 -0.585 RESID 6 (L): ----- ----- -0.556 0.265 0.276 ----- RESID 7 (L): -1.295 -0.150 -0.829 0.479 0.289 -0.190 RESID 8 (Q): -0.546 -0.112 0.296 -0.363 -0.307 -0.886 RESID 9 (S): -2.686 -0.018 -3.008 -1.113 -0.016 0.461 RESID 10 (L): -0.710 ----- -1.315 0.281 -0.362 -0.105 RESID 11 (K): 1.363 -0.148 0.666 1.542 0.374 0.581 RESID 12 (T): 0.338 -0.137 0.619 0.574 0.656 0.268 RESID 13 (R): 0.675 0.074 0.792 0.351 1.386 0.261 RESID 14 (V): 1.549 -0.075 0.304 0.900 -0.421 1.235 RESID 15 (A): 1.720 0.432 0.682 1.272 -0.470 0.453 RESID 16 (A): -0.201 -0.235 -1.830 0.060 -0.475 0.056 RESID 17 (L): 2.158 0.135 -0.278 0.020 0.844 0.398 RESID 18 (H): -0.249 -0.155 0.579 1.165 -1.321 0.535 RESID 19 (T): 1.979 -0.093 -1.244 0.241 -0.281 0.042 RESID 20 (L): -0.331 -0.150 0.394 0.897 1.310 0.132 RESID 21 (I): -1.020 -0.081 0.399 1.161 -0.587 0.339 RESID 22 (G): -1.683 ----- ----- 1.343 ----- 0.075 RESID 23 (P): ----- 0.120 -0.186 0.327 0.879 ----- RESID 24 (L): 0.894 -0.287 0.252 -0.782 1.319 0.289 RESID 25 (A): -0.001 -0.192 0.291 0.645 1.004 0.380 RESID 26 (S): -2.663 -0.307 -0.478 -0.158 -0.355 -0.226 RESID 27 (Q): 1.092 ----- ----- 1.966 -0.906 0.167 RESID 30 (F): ----- -0.045 -0.249 -2.474 3.171 ----- RESID 31 (S): 0.195 ----- ----- 3.000 -2.006 2.012 RESID 32 (P): ----- -0.071 -0.146 0.360 -0.040 ----- RESID 33 (R): -2.711 -0.176 1.005 -0.019 0.001 -0.305 RESID 34 (F): -0.363 -0.028 0.306 0.553 0.356 -0.293 RESID 35 (D): 0.216 -0.449 -0.778 -0.651 -2.587 -1.135 RESID 36 (R): 0.758 -0.904 -0.179 1.036 -0.351 -0.851 RESID 37 (Q): -2.570 -0.004 -0.297 -0.337 -0.709 0.044 RESID 38 (L): -1.672 -0.377 -1.604 0.140 0.141 -0.595 RESID 39 (F): -2.695 -0.086 0.150 -0.036 -0.516 0.258 RESID 40 (A): 1.959 -0.366 4.148 1.787 0.399 2.916 RESID 41 (C): -1.254 -0.439 -0.159 -0.280 -2.024 0.826 RESID 42 (R): -0.434 -0.113 1.094 -0.880 -1.398 -0.450 RESID 43 (G): 0.349 ----- -0.191 0.537 ----- -0.271 RESID 44 (A): -2.393 -0.141 0.096 0.206 -0.078 -0.261 RESID 45 (R): -1.422 0.549 0.936 -1.971 1.199 -0.094 RESID 46 (L): 2.498 -0.052 1.421 2.042 -0.312 0.326 RESID 47 (G): -2.392 ----- -0.263 -0.231 ----- 0.871 RESID 48 (D): 0.202 -0.189 0.475 0.186 -0.542 -0.216 RESID 49 (Y): 0.402 -0.375 -0.118 -0.204 -0.948 -0.259 RESID 50 (L): 0.670 -0.096 -1.363 0.974 0.366 -0.656 RESID 51 (T): 0.696 -0.158 -0.775 0.054 -0.073 0.273 RESID 52 (E): 1.641 0.005 0.291 1.476 -0.682 -0.351 RESID 53 (A): 0.359 0.154 -0.294 0.314 -1.262 0.341 RESID 54 (E): -1.796 -0.166 0.859 1.016 -0.790 0.225 RESID 55 (E): 3.230 -0.263 0.199 0.853 -0.485 0.642 RESID 56 (S): 2.731 -0.482 0.462 0.338 0.495 1.292 RESID 57 (L): 0.347 -0.151 0.227 0.676 -1.167 0.528 RESID 58 (T): 6.820 0.021 1.136 0.911 -0.187 0.294 RESID 59 (H): 0.298 ----- ----- -1.171 -0.063 0.590 RESID 61 (E): ----- -0.198 -0.157 1.269 0.058 ----- RESID 62 (A): -1.007 0.086 -0.524 0.670 -0.342 0.281 RESID 63 (A): -0.307 -0.175 0.435 1.189 -0.334 0.340 RESID 64 (V): 0.805 -0.010 2.336 -0.020 -0.077 1.079 RESID 65 (N): 3.732 -0.089 0.549 0.113 -0.353 0.302 RESID 66 (Q): -0.025 -0.013 0.037 -0.545 -0.177 0.610 RESID 67 (G): 2.179 ----- 0.759 1.682 ----- 0.134 RESID 68 (D): -3.113 -0.023 -0.361 -1.998 -1.476 -0.184 RESID 69 (A): -0.264 -0.260 1.313 1.010 0.074 -0.536 RESID 70 (T): 1.009 -0.090 -0.008 -0.061 -0.137 -0.118 RESID 71 (R): 2.163 -0.325 -0.685 -0.219 0.528 -0.389 RESID 72 (V): -2.176 -0.453 -0.595 1.016 0.188 0.575 RESID 73 (A): -3.838 -0.136 0.832 0.338 -0.122 -0.227 RESID 74 (W): -2.395 -0.049 1.732 1.175 0.044 -0.199 RESID 75 (L): -1.327 0.325 0.706 0.017 1.661 1.080 RESID 76 (A): 0.719 -0.086 0.176 0.765 0.128 0.843 RESID 77 (E): 0.398 -0.110 -0.219 0.125 -0.142 -0.392 RESID 78 (R): 1.492 -0.244 -0.235 -0.007 -0.499 0.211 RESID 79 (L): -0.571 0.162 -0.084 -0.329 -0.560 0.488 RESID 80 (A): -0.260 -0.200 0.418 1.169 -0.294 0.459 RESID 81 (A): -1.337 -0.208 1.230 0.641 -0.278 -0.054 RESID 82 (Q): 2.977 -0.501 0.259 1.061 -0.813 0.553 RESID 83 (I): -0.441 -0.213 0.344 1.084 0.774 1.292 RESID 84 (E): -1.542 -0.050 -0.230 0.375 0.217 0.084 RESID 85 (A): -1.542 -0.050 1.506 0.554 0.071 0.435 RESID 86 (L): 0.430 -0.125 -0.934 0.367 0.763 0.186 RESID 87 (Q): 1.932 -0.300 0.360 0.663 -0.414 1.173 RESID 88 (R): -1.008 -0.101 0.716 0.452 -0.121 0.298 RESID 89 (E): 0.921 0.017 0.858 -0.730 -0.221 0.117 RESID 90 (A): 0.292 -0.307 -1.294 -0.100 -0.496 0.662 RESID 91 (A): -0.707 -0.046 0.216 -0.045 -0.120 0.067 RESID 92 (T): 1.578 -0.103 -0.938 0.544 0.341 -0.120 RESID 93 (A): -0.936 -0.184 -0.189 -0.244 0.944 -0.214 RESID 94 (T): -2.408 0.204 0.008 -0.582 0.841 0.089 RESID 95 (L): 3.180 -0.099 0.253 0.782 0.188 0.370 RESID 96 (R): 2.614 ----- ----- -0.739 -0.832 0.620 RESID 97 (R): ----- -0.435 1.295 2.396 0.669 ----- RESID 98 (H): 4.234 -0.124 0.690 0.593 0.186 -0.333 RESID 99 (E): 2.506 -0.241 -0.033 2.028 -1.169 0.221 RESID 100 (N): 0.882 -0.242 -0.896 -0.586 0.378 -0.312 RESID 101 (A): 0.489 -0.124 -0.920 -0.564 0.528 -0.041 RESID 102 (H): -0.825 0.097 1.358 -0.919 0.228 0.163 RESID 103 (L): 5.247 -0.072 ----- -0.990 1.022 0.578 RESID 104 (P): ----- -0.152 1.173 1.207 0.094 ----- RESID 105 (G): 2.250 ----- 1.946 0.777 ----- 1.373 RESID 106 (G): -2.319 ----- ----- 0.614 ----- 0.007 RESID 108 (L): ----- 0.013 -0.185 -0.018 0.667 ----- RESID 109 (H): 1.009 -0.189 1.561 0.265 1.077 -0.040 RESID 110 (A): 0.358 -0.212 0.692 0.254 -0.684 0.133 RESID 111 (R): 0.860 0.228 -1.431 -0.186 0.297 0.515 RESID 112 (L): -0.720 0.093 -0.747 0.209 -0.355 -0.067 RESID 113 (A): 0.079 ----- ----- 0.347 -0.869 -0.292 RESID 121 (R): ----- -0.047 0.653 0.711 0.110 ----- RESID 122 (L): 0.888 -0.125 0.584 0.259 1.094 1.025 RESID 123 (L): 0.528 -0.221 0.520 1.304 1.246 0.837 RESID 124 (A): -0.615 0.186 1.437 0.327 -0.293 0.315 RESID 125 (M): 1.638 0.089 -0.032 0.018 1.433 0.357 RESID 126 (K): 2.817 -0.279 -1.517 1.361 0.862 1.171 RESID 127 (N): -0.640 ----- ----- -0.171 0.099 0.598 RESID 130 (E): ----- ----- 0.968 0.847 ----- ----- RESID 131 (Q): 2.061 0.067 0.481 0.134 -0.676 0.329 RESID 132 (R): 0.589 ----- ----- 0.015 0.507 0.103 RESID 134 (A): ----- -0.093 -0.096 -0.458 -0.268 ----- RESID 135 (E): -1.328 -0.142 -0.632 0.672 0.558 -0.922 RESID 136 (R): -1.808 -0.086 -1.541 -0.475 0.987 0.421 RESID 137 (H): 3.627 -0.947 -0.025 -1.845 -1.253 0.521 RESID 138 (D): 0.672 -0.010 ----- -0.910 1.116 -0.658 RESID 139 (P): ----- 0.302 1.843 0.396 0.683 ----- RESID 140 (Q): -0.148 0.113 1.332 0.348 -0.020 0.819 RESID 141 (L): 0.111 0.199 0.099 -0.401 1.079 -0.055 RESID 142 (A): 0.022 -0.435 0.571 0.773 -0.885 -0.032 RESID 143 (R): -1.112 ----- ----- -0.283 ----- -0.181 RESID 144 (E): ----- ----- 0.338 0.569 ----- -0.009 RESID 145 (I): 1.998 -0.380 -0.312 1.517 0.362 -0.155 RESID 146 (T): -0.039 0.070 0.627 -0.813 0.311 0.321 RESID 147 (A): 0.187 ----- ----- 0.430 -0.274 0.305 RESID 149 (D): ----- 0.082 0.777 -1.715 0.111 ----- RESID 150 (E): 0.786 -0.059 0.590 0.904 -0.520 0.349 RESID 151 (R): 0.479 -0.196 0.946 1.514 0.988 0.362 RESID 152 (L): 3.468 -0.291 0.600 0.051 0.216 1.115 RESID 153 (T): 5.841 -0.295 0.766 1.575 0.025 0.842 RESID 154 (R): -0.137 -0.109 0.251 0.644 ----- -0.206 RESID 155 (C): 3.960 -0.012 0.193 -1.609 -0.852 0.148 RESID 156 (R): -1.162 0.176 1.582 1.202 -0.383 1.265 RESID 157 (T): 3.758 0.108 -0.342 0.790 0.272 0.782 RESID 158 (A): 1.669 ----- 1.629 0.637 -1.367 0.175 RESID 159 (I): 2.793 -0.306 -0.916 2.252 ----- 0.591 RESID 160 (A): -0.250 ----- ----- 0.295 -0.545 0.314 RESID 164 (R): ----- -0.021 0.101 -0.103 0.029 0.343 RESID 165 (A): 0.275 -0.059 1.343 0.327 0.339 0.136 RESID 166 (L): 1.194 ----- ----- -0.254 0.273 0.472 RESID 167 (E): ----- -0.123 -1.347 -0.239 0.672 ----- RESID 168 (R): -1.218 -0.065 -0.680 0.109 0.032 -0.135 RESID 169 (I): 1.834 -0.189 -0.687 0.942 0.955 0.135 RESID 170 (T): 0.321 0.245 -1.523 -2.411 0.896 -0.126 DATA CS_STAT_INFO N RMS: 1.926 ppm Count: 132 Average Difference: -0.371 +/- 1.898 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 136 Average Difference: 0.100 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 133 Average Difference: -0.189 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 149 Average Difference: -0.320 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 138 Average Difference: 0.000 +/- 0.799 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 134 Average Difference: -0.245 +/- 0.561 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.515 -0.163 RESID 4 (P): C 177.939 177.939 178.056 -0.117 RESID 4 (P): CA 64.407 64.407 64.188 0.219 RESID 4 (P): CB 31.729 31.729 32.101 -0.372 RESID 5 (L): N 121.414 121.414 118.950 2.464 RESID 5 (L): CA 56.929 56.929 57.166 -0.237 RESID 5 (L): CB 41.653 41.653 41.804 -0.151 RESID 5 (L): H 7.873 7.873 7.762 0.111 RESID 6 (L): C 178.392 178.392 179.115 -0.723 RESID 6 (L): CA 57.486 57.486 57.638 -0.152 RESID 6 (L): CB 42.246 42.246 41.044 1.202 RESID 7 (L): N 118.853 118.853 119.520 -0.667 RESID 7 (L): HA 3.943 3.943 3.952 -0.009 RESID 7 (L): C 178.010 178.010 178.693 -0.683 RESID 7 (L): CA 58.239 58.239 57.727 0.512 RESID 7 (L): CB 41.849 41.849 41.823 0.026 RESID 7 (L): H 7.899 7.899 7.685 0.214 RESID 8 (Q): N 117.538 117.538 118.505 -0.967 RESID 8 (Q): HA 3.942 3.942 4.030 -0.088 RESID 8 (Q): C 178.603 178.603 178.289 0.314 RESID 8 (Q): CA 59.298 59.298 59.575 -0.277 RESID 8 (Q): CB 28.369 28.369 28.676 -0.307 RESID 8 (Q): H 8.011 8.011 8.175 -0.164 RESID 9 (S): N 114.297 114.297 116.772 -2.475 RESID 9 (S): HA 4.232 4.232 4.254 -0.022 RESID 9 (S): C 173.615 173.615 176.564 -2.949 RESID 9 (S): CA 61.259 61.259 62.302 -1.043 RESID 9 (S): CB 62.889 62.889 62.922 -0.033 RESID 9 (S): H 8.100 8.100 7.714 0.386 RESID 10 (L): N 121.752 121.752 122.488 -0.736 RESID 10 (L): C 177.475 177.475 178.744 -1.269 RESID 10 (L): CA 58.483 58.483 58.265 0.218 RESID 10 (L): CB 41.438 41.438 41.858 -0.420 RESID 10 (L): H 7.996 7.996 7.822 0.174 RESID 11 (K): N 119.475 119.475 118.166 1.309 RESID 11 (K): HA 3.913 3.913 4.089 -0.176 RESID 11 (K): C 179.915 179.915 179.267 0.648 RESID 11 (K): CA 60.776 60.776 59.312 1.464 RESID 11 (K): CB 32.481 32.481 32.197 0.284 RESID 11 (K): H 8.621 8.621 8.088 0.533 RESID 12 (T): N 115.770 115.770 116.015 -0.245 RESID 12 (T): HA 3.981 3.981 4.038 -0.057 RESID 12 (T): C 177.131 177.131 176.405 0.726 RESID 12 (T): CA 66.418 66.418 66.952 -0.534 RESID 12 (T): CB 68.863 68.863 68.511 0.352 RESID 12 (T): H 8.068 8.068 7.872 0.196 RESID 13 (R): N 122.076 122.076 121.448 0.628 RESID 13 (R): HA 4.128 4.128 4.031 0.097 RESID 13 (R): C 179.627 179.627 178.749 0.878 RESID 13 (R): CA 59.681 59.681 59.458 0.223 RESID 13 (R): CB 31.366 31.366 30.035 1.331 RESID 13 (R): H 7.998 7.998 7.715 0.283 RESID 14 (V): N 120.800 120.800 119.280 1.520 RESID 14 (V): HA 3.579 3.579 3.680 -0.101 RESID 14 (V): C 177.399 177.399 177.230 0.169 RESID 14 (V): CA 67.328 67.328 66.571 0.757 RESID 14 (V): CB 31.290 31.290 31.694 -0.404 RESID 14 (V): H 8.534 8.534 7.325 1.209 RESID 15 (A): N 122.924 122.924 121.497 1.427 RESID 15 (A): HA 4.191 4.191 3.924 0.267 RESID 15 (A): C 179.766 179.766 178.810 0.956 RESID 15 (A): CA 55.406 55.406 54.380 1.026 RESID 15 (A): CB 17.798 17.798 18.282 -0.484 RESID 15 (A): H 7.970 7.970 7.597 0.373 RESID 16 (A): N 121.404 121.404 121.249 0.155 RESID 16 (A): HA 3.910 3.910 4.456 -0.546 RESID 16 (A): C 177.533 177.533 178.894 -1.361 RESID 16 (A): CA 54.718 54.718 54.241 0.477 RESID 16 (A): CB 18.066 18.066 18.585 -0.519 RESID 16 (A): H 8.038 8.038 7.865 0.173 RESID 17 (L): N 120.033 120.033 118.631 1.402 RESID 17 (L): HA 4.064 4.064 3.945 0.119 RESID 17 (L): C 178.705 178.705 178.445 0.260 RESID 17 (L): CA 57.493 57.493 57.501 -0.007 RESID 17 (L): CB 42.607 42.607 42.220 0.387 RESID 17 (L): H 7.951 7.951 7.510 0.441 RESID 18 (H): N 118.009 118.009 117.878 0.131 RESID 18 (H): HA 4.014 4.014 4.085 -0.071 RESID 18 (H): C 177.934 177.934 176.954 0.980 RESID 18 (H): CA 60.325 60.325 59.035 1.290 RESID 18 (H): CB 28.703 28.703 30.048 -1.345 RESID 18 (H): H 8.339 8.339 7.970 0.369 RESID 19 (T): N 114.200 114.200 110.775 3.425 RESID 19 (T): HA 4.032 4.032 4.220 -0.188 RESID 19 (T): C 175.507 175.507 175.660 -0.153 RESID 19 (T): CA 65.558 65.558 63.825 1.734 RESID 19 (T): CB 68.853 68.853 68.978 -0.125 RESID 19 (T): H 7.667 7.667 7.740 -0.073 RESID 20 (L): N 121.500 121.500 120.202 1.298 RESID 20 (L): HA 4.135 4.135 4.416 -0.281 RESID 20 (L): C 177.597 177.597 177.312 0.285 RESID 20 (L): CA 57.326 57.326 55.944 1.382 RESID 20 (L): CB 43.485 43.485 43.742 -0.257 RESID 20 (L): H 7.550 7.550 7.616 -0.066 RESID 21 (I): N 114.410 114.410 112.589 1.821 RESID 21 (I): HA 3.837 3.837 4.356 -0.519 RESID 21 (I): C 176.555 176.555 176.763 -0.208 RESID 21 (I): CA 61.401 61.401 59.667 1.734 RESID 21 (I): CB 36.924 36.924 38.575 -1.651 RESID 21 (I): H 8.381 8.381 7.980 0.401 RESID 22 (G): N 108.631 108.631 110.498 -1.867 RESID 22 (G): CA 48.174 48.174 47.022 1.152 RESID 22 (G): H 7.671 7.671 8.437 -0.766 RESID 23 (P): HA 4.427 4.427 4.276 0.151 RESID 23 (P): C 177.167 177.167 177.138 0.029 RESID 23 (P): CA 64.692 64.692 64.162 0.530 RESID 23 (P): CB 32.179 32.179 31.270 0.909 RESID 24 (L): N 117.331 117.331 116.423 0.908 RESID 24 (L): HA 4.428 4.428 4.634 -0.206 RESID 24 (L): C 178.065 178.065 178.041 0.024 RESID 24 (L): CA 54.289 54.289 55.063 -0.774 RESID 24 (L): CB 42.787 42.787 42.060 0.727 RESID 24 (L): H 7.894 7.894 7.307 0.587 RESID 25 (A): N 121.648 121.648 121.466 0.182 RESID 25 (A): HA 3.642 3.642 3.774 -0.132 RESID 25 (A): C 178.615 178.615 178.439 0.176 RESID 25 (A): CA 55.294 55.294 55.157 0.137 RESID 25 (A): CB 19.113 19.113 18.126 0.987 RESID 25 (A): H 7.586 7.586 7.275 0.311 RESID 26 (S): N 109.404 109.404 110.428 -1.024 RESID 26 (S): HA 4.204 4.204 4.390 -0.186 RESID 26 (S): C 174.433 174.433 174.399 0.034 RESID 26 (S): CA 58.969 58.969 59.110 -0.141 RESID 26 (S): CB 63.568 63.568 63.498 0.070 RESID 26 (S): H 8.090 8.090 8.296 -0.206 RESID 27 (Q): N 122.159 122.159 121.387 0.772 RESID 27 (Q): CA 57.101 57.101 54.837 2.264 RESID 27 (Q): CB 29.625 29.625 30.166 -0.541 RESID 27 (Q): H 7.889 7.889 7.734 0.155 RESID 30 (F): HA 4.581 4.581 4.702 -0.121 RESID 30 (F): C 175.397 175.397 174.391 1.006 RESID 30 (F): CA 55.975 55.975 58.148 -2.173 RESID 30 (F): CB 41.477 41.477 40.674 0.803 RESID 31 (S): N 122.483 122.483 123.468 -0.985 RESID 31 (S): CA 58.044 58.044 55.620 2.424 RESID 31 (S): CB 62.334 62.334 64.415 -2.081 RESID 31 (S): H 10.332 10.332 8.162 2.170 RESID 32 (P): HA 4.427 4.427 4.568 -0.141 RESID 32 (P): C 177.165 177.165 177.628 -0.463 RESID 32 (P): CA 64.391 64.391 64.226 0.165 RESID 32 (P): CB 32.073 32.073 32.385 -0.312 RESID 33 (R): N 114.830 114.830 118.989 -4.159 RESID 33 (R): HA 4.298 4.298 4.462 -0.164 RESID 33 (R): C 175.978 175.978 175.206 0.772 RESID 33 (R): CA 55.219 55.219 54.796 0.423 RESID 33 (R): CB 30.192 30.192 30.230 -0.038 RESID 33 (R): H 7.627 7.627 8.498 -0.871 RESID 34 (F): N 121.713 121.713 120.323 1.390 RESID 34 (F): HA 4.373 4.373 4.330 0.043 RESID 34 (F): C 175.522 175.522 175.357 0.165 RESID 34 (F): CA 58.188 58.188 57.481 0.707 RESID 34 (F): CB 39.252 39.252 39.091 0.161 RESID 34 (F): H 7.435 7.435 7.985 -0.550 RESID 35 (D): N 128.517 128.517 126.213 2.304 RESID 35 (D): HA 4.542 4.542 4.800 -0.258 RESID 35 (D): C 175.542 175.542 176.630 -1.088 RESID 35 (D): CA 53.301 53.301 53.261 0.040 RESID 35 (D): CB 39.897 39.897 40.958 -1.061 RESID 35 (D): H 7.716 7.716 8.660 -0.944 RESID 36 (R): N 123.319 123.319 119.187 4.132 RESID 36 (R): HA 3.591 3.591 4.484 -0.893 RESID 36 (R): C 177.713 177.713 177.068 0.645 RESID 36 (R): CA 58.393 58.393 57.542 0.851 RESID 36 (R): CB 30.127 30.127 30.604 -0.476 RESID 36 (R): H 7.986 7.986 8.148 -0.162 RESID 37 (Q): N 115.995 115.995 117.454 -1.459 RESID 37 (Q): HA 4.216 4.216 4.239 -0.023 RESID 37 (Q): C 176.758 176.758 177.359 -0.601 RESID 37 (Q): CA 57.449 57.449 57.538 -0.090 RESID 37 (Q): CB 27.855 27.855 28.615 -0.760 RESID 37 (Q): H 8.404 8.404 8.385 0.019 RESID 38 (L): N 118.578 118.578 119.274 -0.696 RESID 38 (L): HA 3.877 3.877 4.349 -0.472 RESID 38 (L): C 174.588 174.588 176.426 -1.838 RESID 38 (L): CA 55.229 55.229 55.056 0.173 RESID 38 (L): CB 42.962 42.962 42.858 0.104 RESID 38 (L): H 7.200 7.200 7.791 -0.591 RESID 39 (F): N 116.297 116.297 119.391 -3.094 RESID 39 (F): HA 4.654 4.654 4.699 -0.045 RESID 39 (F): C 174.819 174.819 174.949 -0.130 RESID 39 (F): CA 56.468 56.468 56.703 -0.235 RESID 39 (F): CB 42.167 42.167 42.029 0.138 RESID 39 (F): H 7.643 7.643 7.345 0.298 RESID 40 (A): N 129.265 129.265 127.912 1.353 RESID 40 (A): HA 4.362 4.362 4.729 -0.367 RESID 40 (A): C 179.902 179.902 175.743 4.159 RESID 40 (A): CA 53.050 53.050 51.248 1.802 RESID 40 (A): CB 19.621 19.621 19.599 0.022 RESID 40 (A): H 11.522 11.522 8.490 3.032 RESID 41 (C): N 119.133 119.133 121.148 -2.015 RESID 41 (C): HA 4.157 4.157 4.609 -0.452 RESID 41 (C): C 174.235 174.235 175.264 -1.029 RESID 41 (C): CA 58.841 58.841 59.066 -0.226 RESID 41 (C): CB 28.192 28.192 29.935 -1.743 RESID 41 (C): H 9.485 9.485 8.664 0.821 RESID 42 (R): N 122.708 122.708 124.479 -1.771 RESID 42 (R): HA 4.452 4.452 4.470 -0.018 RESID 42 (R): C 177.110 177.110 176.353 0.757 RESID 42 (R): CA 55.230 55.230 55.961 -0.731 RESID 42 (R): CB 29.559 29.559 30.811 -1.252 RESID 42 (R): H 8.436 8.436 8.917 -0.481 RESID 43 (G): N 108.436 108.436 107.754 0.682 RESID 43 (G): C 173.531 173.531 174.043 -0.512 RESID 43 (G): CA 45.512 45.512 44.914 0.598 RESID 43 (G): H 7.740 7.740 7.929 -0.189 RESID 44 (A): N 122.462 122.462 124.885 -2.423 RESID 44 (A): HA 4.518 4.518 4.550 -0.032 RESID 44 (A): C 176.735 176.735 176.497 0.238 RESID 44 (A): CA 52.442 52.442 52.210 0.232 RESID 44 (A): CB 20.752 20.752 20.944 -0.192 RESID 44 (A): H 8.401 8.401 8.657 -0.256 RESID 45 (R): N 114.663 114.663 116.117 -1.454 RESID 45 (R): HA 4.981 4.981 4.458 0.523 RESID 45 (R): C 177.959 177.959 176.835 1.124 RESID 45 (R): CA 53.884 53.884 55.853 -1.969 RESID 45 (R): CB 32.076 32.076 31.157 0.919 RESID 45 (R): H 8.016 8.016 8.029 -0.013 RESID 46 (L): N 124.360 124.360 121.225 3.135 RESID 46 (L): HA 4.051 4.051 4.142 -0.091 RESID 46 (L): C 179.163 179.163 177.997 1.166 RESID 46 (L): CA 58.823 58.823 56.454 2.369 RESID 46 (L): CB 41.630 41.630 42.108 -0.478 RESID 46 (L): H 8.934 8.934 8.632 0.302 RESID 47 (G): N 103.202 103.202 105.662 -2.460 RESID 47 (G): C 175.652 175.652 175.753 -0.101 RESID 47 (G): CA 46.941 46.941 47.006 -0.065 RESID 47 (G): H 9.370 9.370 8.456 0.914 RESID 48 (D): N 121.215 121.215 120.956 0.259 RESID 48 (D): HA 4.353 4.353 4.534 -0.181 RESID 48 (D): C 178.160 178.160 177.647 0.513 RESID 48 (D): CA 57.534 57.534 57.336 0.198 RESID 48 (D): CB 40.579 40.579 41.109 -0.530 RESID 48 (D): H 7.664 7.664 7.861 -0.197 RESID 49 (Y): N 120.041 120.041 119.603 0.438 RESID 49 (Y): HA 3.953 3.953 4.361 -0.408 RESID 49 (Y): C 177.558 177.558 177.642 -0.084 RESID 49 (Y): CA 60.713 60.713 61.181 -0.468 RESID 49 (Y): CB 37.613 37.613 38.716 -1.103 RESID 49 (Y): H 7.226 7.226 7.466 -0.240 RESID 50 (L): N 120.180 120.180 119.610 0.570 RESID 50 (L): HA 4.077 4.077 4.164 -0.087 RESID 50 (L): C 177.830 177.830 179.168 -1.338 RESID 50 (L): CA 58.139 58.139 57.212 0.927 RESID 50 (L): CB 41.229 41.229 40.952 0.277 RESID 50 (L): H 7.456 7.456 8.000 -0.544 RESID 51 (T): N 115.985 115.985 115.289 0.696 RESID 51 (T): HA 3.961 3.961 4.058 -0.097 RESID 51 (T): C 176.085 176.085 176.460 -0.375 RESID 51 (T): CA 66.997 66.997 67.155 -0.158 RESID 51 (T): CB 68.571 68.571 68.680 -0.109 RESID 51 (T): H 8.048 8.048 7.864 0.184 RESID 52 (E): N 121.979 121.979 120.638 1.341 RESID 52 (E): HA 4.183 4.183 4.180 0.003 RESID 52 (E): C 178.558 178.558 178.166 0.392 RESID 52 (E): CA 60.443 60.443 58.819 1.624 RESID 52 (E): CB 28.770 28.770 29.567 -0.797 RESID 52 (E): H 7.467 7.467 7.814 -0.347 RESID 53 (A): N 123.055 123.055 122.852 0.203 RESID 53 (A): HA 4.332 4.332 4.231 0.101 RESID 53 (A): C 179.511 179.511 179.596 -0.085 RESID 53 (A): CA 55.429 55.429 55.210 0.219 RESID 53 (A): CB 17.029 17.029 18.221 -1.192 RESID 53 (A): H 8.063 8.063 7.743 0.320 RESID 54 (E): N 116.721 116.721 119.105 -2.384 RESID 54 (E): HA 3.898 3.898 4.134 -0.236 RESID 54 (E): C 180.024 180.024 178.811 1.213 RESID 54 (E): CA 60.324 60.324 59.552 0.772 RESID 54 (E): CB 28.967 28.967 29.791 -0.824 RESID 54 (E): H 8.396 8.396 8.113 0.283 RESID 55 (E): N 122.383 122.383 118.894 3.489 RESID 55 (E): HA 4.024 4.024 4.286 -0.262 RESID 55 (E): C 179.390 179.390 179.367 0.023 RESID 55 (E): CA 59.609 59.609 58.888 0.721 RESID 55 (E): CB 29.203 29.203 29.555 -0.352 RESID 55 (E): H 8.509 8.509 7.821 0.688 RESID 56 (S): N 118.392 118.392 115.821 2.571 RESID 56 (S): HA 3.806 3.806 4.277 -0.471 RESID 56 (S): C 176.327 176.327 175.778 0.549 RESID 56 (S): CA 62.239 62.239 61.868 0.371 RESID 56 (S): CB 63.549 63.549 62.959 0.590 RESID 56 (S): H 8.920 8.920 7.578 1.342 RESID 57 (L): N 122.726 122.726 122.066 0.660 RESID 57 (L): HA 4.069 4.069 4.253 -0.184 RESID 57 (L): C 178.015 178.015 178.565 -0.550 RESID 57 (L): CA 58.403 58.403 57.037 1.366 RESID 57 (L): CB 40.841 40.841 41.376 -0.535 RESID 57 (L): H 7.990 7.990 7.561 0.429 RESID 58 (T): N 117.384 117.384 110.663 6.721 RESID 58 (T): HA 4.237 4.237 4.270 -0.033 RESID 58 (T): C 177.853 177.853 177.033 0.820 RESID 58 (T): CA 66.700 66.700 65.561 1.139 RESID 58 (T): CB 68.472 68.472 68.910 -0.438 RESID 58 (T): H 8.036 8.036 7.769 0.267 RESID 59 (H): N 121.598 121.598 120.624 0.974 RESID 59 (H): CA 58.257 58.257 59.441 -1.184 RESID 59 (H): CB 30.241 30.241 30.266 -0.025 RESID 59 (H): H 8.306 8.306 7.754 0.552 RESID 61 (E): HA 3.731 3.731 3.968 -0.237 RESID 61 (E): C 178.397 178.397 178.701 -0.304 RESID 61 (E): CA 60.559 60.559 59.340 1.219 RESID 61 (E): CB 29.474 29.474 29.378 0.096 RESID 62 (A): N 120.523 120.523 121.837 -1.314 RESID 62 (A): HA 4.206 4.206 4.145 0.061 RESID 62 (A): C 178.841 178.841 179.142 -0.301 RESID 62 (A): CA 55.461 55.461 54.683 0.778 RESID 62 (A): CB 17.776 17.776 18.432 -0.656 RESID 62 (A): H 7.727 7.727 7.464 0.263 RESID 63 (A): N 120.024 120.024 120.147 -0.123 RESID 63 (A): HA 4.182 4.182 4.376 -0.194 RESID 63 (A): C 179.925 179.925 179.419 0.506 RESID 63 (A): CA 55.331 55.331 54.150 1.181 RESID 63 (A): CB 18.250 18.250 18.540 -0.290 RESID 63 (A): H 7.834 7.834 7.425 0.409 RESID 64 (V): N 119.517 119.517 118.479 1.038 RESID 64 (V): HA 3.517 3.517 3.619 -0.102 RESID 64 (V): C 179.711 179.711 177.604 2.107 RESID 64 (V): CA 66.214 66.214 66.222 -0.008 RESID 64 (V): CB 31.623 31.623 31.354 0.269 RESID 64 (V): H 8.505 8.505 7.525 0.980 RESID 65 (N): N 119.510 119.510 116.640 2.870 RESID 65 (N): HA 4.443 4.443 4.365 0.078 RESID 65 (N): C 177.042 177.042 176.436 0.606 RESID 65 (N): CA 55.956 55.956 56.031 -0.075 RESID 65 (N): CB 38.308 38.308 38.442 -0.134 RESID 65 (N): H 8.104 8.104 7.850 0.254 RESID 66 (Q): N 116.880 116.880 116.808 0.072 RESID 66 (Q): HA 4.247 4.247 4.238 0.009 RESID 66 (Q): C 176.836 176.836 177.167 -0.331 RESID 66 (Q): CA 56.373 56.373 56.808 -0.435 RESID 66 (Q): CB 29.380 29.380 29.538 -0.158 RESID 66 (Q): H 7.936 7.936 7.429 0.507 RESID 67 (G): N 108.555 108.555 106.986 1.569 RESID 67 (G): C 174.530 174.530 173.613 0.917 RESID 67 (G): CA 46.264 46.264 44.442 1.822 RESID 67 (G): H 7.878 7.878 7.753 0.125 RESID 68 (D): N 119.205 119.205 122.204 -2.999 RESID 68 (D): HA 4.768 4.768 4.771 -0.003 RESID 68 (D): C 175.429 175.429 175.870 -0.441 RESID 68 (D): CA 52.329 52.329 54.526 -2.196 RESID 68 (D): CB 40.169 40.169 41.696 -1.527 RESID 68 (D): H 7.719 7.719 7.805 -0.086 RESID 69 (A): N 127.348 127.348 128.297 -0.949 RESID 69 (A): HA 3.926 3.926 4.126 -0.200 RESID 69 (A): C 180.433 180.433 178.940 1.493 RESID 69 (A): CA 55.674 55.674 54.883 0.791 RESID 69 (A): CB 19.046 19.046 19.011 0.035 RESID 69 (A): H 8.192 8.192 8.708 -0.516 RESID 70 (T): N 114.481 114.481 114.806 -0.325 RESID 70 (T): HA 4.002 4.002 4.136 -0.134 RESID 70 (T): C 176.469 176.469 176.493 -0.024 RESID 70 (T): CA 66.005 66.005 66.957 -0.952 RESID 70 (T): CB 68.600 68.600 68.814 -0.214 RESID 70 (T): H 8.411 8.411 8.389 0.022 RESID 71 (R): N 123.465 123.465 119.933 3.532 RESID 71 (R): HA 4.146 4.146 4.389 -0.243 RESID 71 (R): C 178.134 178.134 178.567 -0.433 RESID 71 (R): CA 58.685 58.685 59.416 -0.731 RESID 71 (R): CB 30.608 30.608 29.953 0.655 RESID 71 (R): H 7.479 7.479 8.527 -1.048 RESID 72 (V): N 118.464 118.464 120.598 -2.134 RESID 72 (V): HA 3.317 3.317 3.824 -0.507 RESID 72 (V): C 176.705 176.705 177.390 -0.685 RESID 72 (V): CA 67.074 67.074 65.190 1.884 RESID 72 (V): CB 31.990 31.990 31.492 0.498 RESID 72 (V): H 8.226 8.226 7.633 0.593 RESID 73 (A): N 118.705 118.705 122.917 -4.212 RESID 73 (A): HA 4.004 4.004 4.156 -0.152 RESID 73 (A): C 180.225 180.225 179.670 0.555 RESID 73 (A): CA 55.396 55.396 55.056 0.341 RESID 73 (A): CB 18.051 18.051 18.284 -0.233 RESID 73 (A): H 7.569 7.569 7.815 -0.246 RESID 74 (W): N 117.992 117.992 120.168 -2.176 RESID 74 (W): HA 4.290 4.290 4.333 -0.043 RESID 74 (W): C 179.152 179.152 177.406 1.746 RESID 74 (W): CA 61.147 61.147 59.781 1.366 RESID 74 (W): CB 29.408 29.408 29.336 0.072 RESID 74 (W): H 7.698 7.698 8.013 -0.315 RESID 75 (L): N 120.018 120.018 121.068 -1.050 RESID 75 (L): HA 3.802 3.802 3.433 0.369 RESID 75 (L): C 179.167 179.167 178.540 0.627 RESID 75 (L): CA 57.770 57.770 57.370 0.401 RESID 75 (L): CB 43.478 43.478 41.763 1.715 RESID 75 (L): H 8.701 8.701 7.463 1.238 RESID 76 (A): N 121.674 121.674 121.345 0.329 RESID 76 (A): HA 3.849 3.849 3.921 -0.072 RESID 76 (A): C 179.966 179.966 179.814 0.152 RESID 76 (A): CA 55.837 55.837 55.082 0.755 RESID 76 (A): CB 18.139 18.139 18.004 0.135 RESID 76 (A): H 8.918 8.918 7.999 0.919 RESID 77 (E): N 118.509 118.509 117.891 0.618 RESID 77 (E): HA 3.909 3.909 3.998 -0.089 RESID 77 (E): C 178.967 178.967 179.022 -0.055 RESID 77 (E): CA 59.363 59.363 59.060 0.303 RESID 77 (E): CB 29.436 29.436 29.674 -0.238 RESID 77 (E): H 7.495 7.495 7.999 -0.504 RESID 78 (R): N 121.040 121.040 119.718 1.322 RESID 78 (R): HA 3.796 3.796 3.996 -0.200 RESID 78 (R): C 178.108 178.108 178.309 -0.201 RESID 78 (R): CA 58.581 58.581 59.073 -0.492 RESID 78 (R): CB 29.491 29.491 29.935 -0.444 RESID 78 (R): H 7.709 7.709 7.660 0.049 RESID 79 (L): N 119.560 119.560 119.784 -0.224 RESID 79 (L): HA 4.253 4.253 4.085 0.168 RESID 79 (L): C 178.451 178.451 178.311 0.140 RESID 79 (L): CA 57.432 57.432 57.622 -0.190 RESID 79 (L): CB 41.446 41.446 41.997 -0.551 RESID 79 (L): H 8.562 8.562 7.913 0.649 RESID 80 (A): N 120.047 120.047 120.707 -0.660 RESID 80 (A): HA 3.822 3.822 4.002 -0.180 RESID 80 (A): C 179.778 179.778 179.405 0.373 RESID 80 (A): CA 56.013 56.013 54.939 1.074 RESID 80 (A): CB 17.750 17.750 18.046 -0.296 RESID 80 (A): H 8.073 8.073 7.629 0.444 RESID 81 (A): N 119.605 119.605 120.709 -1.104 RESID 81 (A): HA 4.121 4.121 4.354 -0.233 RESID 81 (A): C 180.969 180.969 179.718 1.251 RESID 81 (A): CA 55.027 55.027 54.359 0.668 RESID 81 (A): CB 18.265 18.265 18.620 -0.355 RESID 81 (A): H 7.517 7.517 7.603 -0.086 RESID 82 (Q): N 120.268 120.268 117.626 2.642 RESID 82 (Q): HA 3.577 3.577 4.034 -0.457 RESID 82 (Q): C 178.713 178.713 178.440 0.273 RESID 82 (Q): CA 59.724 59.724 58.577 1.147 RESID 82 (Q): CB 28.109 28.109 28.817 -0.709 RESID 82 (Q): H 8.290 8.290 7.716 0.574 RESID 83 (I): N 118.450 118.450 120.901 -2.451 RESID 83 (I): HA 3.541 3.541 3.625 -0.084 RESID 83 (I): C 177.811 177.811 177.859 -0.048 RESID 83 (I): CA 65.755 65.755 65.264 0.491 RESID 83 (I): CB 38.379 38.379 37.871 0.508 RESID 83 (I): H 8.779 8.779 7.588 1.191 RESID 84 (E): N 118.709 118.709 118.976 -0.267 RESID 84 (E): HA 3.953 3.953 4.007 -0.054 RESID 84 (E): C 178.940 178.940 179.120 -0.180 RESID 84 (E): CA 59.557 59.557 59.304 0.253 RESID 84 (E): CB 29.321 29.321 29.210 0.111 RESID 84 (E): H 7.885 7.885 7.687 0.198 RESID 85 (A): N 120.392 120.392 121.520 -1.128 RESID 85 (A): HA 4.156 4.156 4.160 -0.004 RESID 85 (A): C 181.291 181.291 179.575 1.716 RESID 85 (A): CA 55.262 55.262 54.831 0.431 RESID 85 (A): CB 18.839 18.839 18.849 -0.010 RESID 85 (A): H 8.013 8.013 7.570 0.443 RESID 86 (L): N 118.589 118.589 117.972 0.617 RESID 86 (L): HA 4.051 4.051 4.095 -0.044 RESID 86 (L): C 178.323 178.323 179.419 -1.096 RESID 86 (L): CA 58.121 58.121 57.163 0.959 RESID 86 (L): CB 42.757 42.757 42.165 0.592 RESID 86 (L): H 8.266 8.266 7.877 0.389 RESID 87 (Q): N 119.915 119.915 117.755 2.160 RESID 87 (Q): HA 3.716 3.716 3.988 -0.272 RESID 87 (Q): C 178.971 178.971 178.494 0.477 RESID 87 (Q): CA 59.810 59.810 59.069 0.741 RESID 87 (Q): CB 28.316 28.316 28.641 -0.325 RESID 87 (Q): H 8.933 8.933 7.897 1.036 RESID 88 (R): N 118.312 118.312 119.423 -1.111 RESID 88 (R): HA 4.058 4.058 4.161 -0.103 RESID 88 (R): C 179.306 179.306 178.707 0.599 RESID 88 (R): CA 59.434 59.434 59.068 0.366 RESID 88 (R): CB 30.288 30.288 30.399 -0.111 RESID 88 (R): H 7.975 7.975 7.757 0.218 RESID 89 (E): N 119.678 119.678 119.322 0.356 RESID 89 (E): HA 4.180 4.180 4.286 -0.106 RESID 89 (E): C 178.781 178.781 177.724 1.057 RESID 89 (E): CA 58.180 58.180 58.577 -0.397 RESID 89 (E): CB 29.526 29.526 29.738 -0.211 RESID 89 (E): H 7.729 7.729 7.672 0.057 RESID 90 (A): N 121.010 121.010 120.431 0.579 RESID 90 (A): HA 3.918 3.918 4.139 -0.221 RESID 90 (A): C 177.601 177.601 178.645 -1.044 RESID 90 (A): CA 54.499 54.499 54.350 0.149 RESID 90 (A): CB 18.320 18.320 18.830 -0.510 RESID 90 (A): H 8.294 8.294 7.697 0.597 RESID 91 (A): N 119.888 119.888 119.995 -0.107 RESID 91 (A): HA 4.167 4.167 4.260 -0.093 RESID 91 (A): C 179.459 179.459 178.884 0.575 RESID 91 (A): CA 54.453 54.453 54.548 -0.095 RESID 91 (A): CB 18.452 18.452 18.710 -0.258 RESID 91 (A): H 7.809 7.809 7.658 0.151 RESID 92 (T): N 112.361 112.361 111.549 0.812 RESID 92 (T): HA 4.079 4.079 4.206 -0.127 RESID 92 (T): C 175.581 175.581 176.200 -0.619 RESID 92 (T): CA 64.462 64.462 64.621 -0.159 RESID 92 (T): CB 69.311 69.311 68.386 0.925 RESID 92 (T): H 7.746 7.746 7.672 0.074 RESID 93 (A): N 124.435 124.435 123.962 0.473 RESID 93 (A): HA 4.160 4.160 4.404 -0.244 RESID 93 (A): C 178.916 178.916 178.541 0.375 RESID 93 (A): CA 54.192 54.192 54.517 -0.325 RESID 93 (A): CB 19.195 19.195 18.083 1.112 RESID 93 (A): H 8.014 8.014 7.726 0.288 RESID 94 (T): N 111.825 111.825 109.320 2.505 RESID 94 (T): HA 4.081 4.081 4.167 -0.086 RESID 94 (T): C 175.073 175.073 175.590 -0.517 RESID 94 (T): CA 63.792 63.792 63.871 -0.079 RESID 94 (T): CB 69.500 69.500 69.015 0.485 RESID 94 (T): H 7.831 7.831 7.731 0.100 RESID 95 (L): N 122.996 122.996 121.521 1.475 RESID 95 (L): HA 4.220 4.220 4.402 -0.182 RESID 95 (L): C 177.650 177.650 177.919 -0.269 RESID 95 (L): CA 56.214 56.214 56.689 -0.475 RESID 95 (L): CB 42.163 42.163 42.556 -0.393 RESID 95 (L): H 7.725 7.725 7.260 0.465 RESID 96 (R): N 119.935 119.935 119.133 0.802 RESID 96 (R): CA 56.498 56.498 58.734 -2.236 RESID 96 (R): CB 30.354 30.354 29.849 0.505 RESID 96 (R): H 7.986 7.986 7.599 0.387 RESID 97 (R): HA 4.214 4.214 4.173 0.041 RESID 97 (R): C 176.534 176.534 177.337 -0.803 RESID 97 (R): CA 57.993 57.993 58.020 -0.027 RESID 97 (R): CB 30.462 30.462 29.518 0.944 RESID 98 (H): N 120.885 120.885 117.686 3.199 RESID 98 (H): HA 4.531 4.531 4.363 0.168 RESID 98 (H): C 175.616 175.616 175.963 -0.347 RESID 98 (H): CA 56.712 56.712 58.897 -2.185 RESID 98 (H): CB 30.436 30.436 30.323 0.113 RESID 98 (H): H 7.985 7.985 7.694 0.291 RESID 99 (E): N 121.579 121.579 112.699 8.880 RESID 99 (E): HA 4.170 4.170 4.471 -0.301 RESID 99 (E): C 176.359 176.359 176.179 0.180 RESID 99 (E): CA 57.113 57.113 56.825 0.288 RESID 99 (E): CB 30.204 30.204 32.168 -1.964 RESID 99 (E): H 8.333 8.333 7.954 0.379 RESID 100 (N): N 118.944 118.944 117.262 1.682 RESID 100 (N): HA 4.622 4.622 4.858 -0.236 RESID 100 (N): C 175.239 175.239 176.125 -0.886 RESID 100 (N): CA 53.455 53.455 54.887 -1.432 RESID 100 (N): CB 38.866 38.866 40.143 -1.277 RESID 100 (N): H 8.394 8.394 8.348 0.046 RESID 101 (A): N 123.286 123.286 121.630 1.656 RESID 101 (A): HA 4.161 4.161 4.367 -0.206 RESID 101 (A): C 177.232 177.232 178.421 -1.189 RESID 101 (A): CA 53.210 53.210 54.033 -0.823 RESID 101 (A): CB 19.177 19.177 19.075 0.102 RESID 101 (A): H 8.063 8.063 7.890 0.173 RESID 102 (H): N 116.894 116.894 117.092 -0.198 RESID 102 (H): HA 4.556 4.556 4.443 0.113 RESID 102 (H): C 178.255 178.255 175.692 2.563 RESID 102 (H): CA 58.376 58.376 57.739 0.637 RESID 102 (H): CB 30.152 30.152 29.660 0.492 RESID 102 (H): H 8.200 8.200 8.645 -0.445 RESID 103 (L): N 124.186 124.186 120.231 3.955 RESID 103 (L): HA 4.090 4.090 4.343 -0.253 RESID 103 (L): CA 58.459 58.459 57.576 0.883 RESID 103 (L): CB 41.211 41.211 40.821 0.390 RESID 103 (L): H 8.661 8.661 7.545 1.116 RESID 104 (P): HA 4.309 4.309 4.571 -0.262 RESID 104 (P): C 177.863 177.863 177.399 0.464 RESID 104 (P): CA 64.059 64.059 62.845 1.214 RESID 104 (P): CB 31.861 31.861 32.235 -0.374 RESID 105 (G): N 108.757 108.757 107.915 0.842 RESID 105 (G): C 175.315 175.315 174.313 1.002 RESID 105 (G): CA 46.047 46.047 43.688 2.359 RESID 105 (G): H 8.699 8.699 7.598 1.101 RESID 106 (G): N 108.954 108.954 108.269 0.685 RESID 106 (G): CA 46.566 46.566 45.435 1.131 RESID 106 (G): H 8.267 8.267 8.463 -0.196 RESID 108 (L): HA 4.004 4.004 4.076 -0.072 RESID 108 (L): C 178.535 178.535 178.311 0.224 RESID 108 (L): CA 57.940 57.940 57.558 0.382 RESID 108 (L): CB 42.040 42.040 41.402 0.638 RESID 109 (H): N 117.872 117.872 119.007 -1.135 RESID 109 (H): HA 4.074 4.074 4.389 -0.315 RESID 109 (H): C 178.079 178.079 177.338 0.741 RESID 109 (H): CA 60.604 60.604 59.830 0.775 RESID 109 (H): CB 30.100 30.100 28.854 1.246 RESID 109 (H): H 8.122 8.122 8.631 -0.509 RESID 110 (A): N 122.573 122.573 121.651 0.922 RESID 110 (A): HA 4.144 4.144 4.308 -0.164 RESID 110 (A): C 179.952 179.952 180.225 -0.273 RESID 110 (A): CA 54.979 54.979 54.881 0.098 RESID 110 (A): CB 17.982 17.982 18.473 -0.491 RESID 110 (A): H 7.850 7.850 8.497 -0.647 RESID 111 (R): N 119.357 119.357 118.988 0.369 RESID 111 (R): HA 3.888 3.888 3.877 0.011 RESID 111 (R): C 177.596 177.596 178.840 -1.244 RESID 111 (R): CA 58.417 58.417 58.611 -0.194 RESID 111 (R): CB 30.090 30.090 29.853 0.237 RESID 111 (R): H 7.904 7.904 7.447 0.457 RESID 112 (L): N 119.046 119.046 119.833 -0.787 RESID 112 (L): HA 4.013 4.013 3.914 0.099 RESID 112 (L): C 178.001 178.001 178.716 -0.715 RESID 112 (L): CA 58.597 58.597 58.350 0.247 RESID 112 (L): CB 41.529 41.529 41.865 -0.336 RESID 112 (L): H 8.174 8.174 8.162 0.012 RESID 113 (A): N 119.436 119.436 118.999 0.437 RESID 113 (A): CA 55.060 55.060 54.827 0.233 RESID 113 (A): CB 17.887 17.887 18.666 -0.779 RESID 113 (A): H 7.676 7.676 8.004 -0.328 RESID 121 (R): HA 4.077 4.077 4.110 -0.033 RESID 121 (R): C 179.291 179.291 178.620 0.671 RESID 121 (R): CA 59.527 59.527 58.884 0.643 RESID 121 (R): CB 30.210 30.210 30.085 0.125 RESID 122 (L): N 121.026 121.026 119.613 1.413 RESID 122 (L): HA 3.966 3.966 4.080 -0.114 RESID 122 (L): C 179.517 179.517 179.141 0.376 RESID 122 (L): CA 58.000 58.000 57.697 0.303 RESID 122 (L): CB 42.883 42.883 41.872 1.011 RESID 122 (L): H 8.661 8.661 7.571 1.090 RESID 123 (L): N 119.671 119.671 118.588 1.083 RESID 123 (L): HA 3.901 3.901 4.050 -0.149 RESID 123 (L): C 179.233 179.233 178.668 0.565 RESID 123 (L): CA 58.229 58.229 57.149 1.080 RESID 123 (L): CB 42.000 42.000 41.864 0.137 RESID 123 (L): H 8.579 8.579 7.562 1.017 RESID 124 (A): N 121.750 121.750 122.017 -0.267 RESID 124 (A): HA 4.178 4.178 3.997 0.181 RESID 124 (A): C 181.255 181.255 179.643 1.612 RESID 124 (A): CA 55.338 55.338 54.946 0.392 RESID 124 (A): CB 17.837 17.837 18.311 -0.474 RESID 124 (A): H 7.780 7.780 7.155 0.625 RESID 125 (M): N 118.687 118.687 116.975 1.712 RESID 125 (M): HA 4.127 4.127 4.047 0.080 RESID 125 (M): C 178.615 178.615 178.664 -0.049 RESID 125 (M): CA 59.278 59.278 59.262 0.016 RESID 125 (M): CB 34.085 34.085 32.578 1.507 RESID 125 (M): H 8.104 8.104 7.711 0.393 RESID 126 (K): N 121.762 121.762 118.430 3.332 RESID 126 (K): HA 3.700 3.700 3.975 -0.275 RESID 126 (K): C 177.479 177.479 179.027 -1.548 RESID 126 (K): CA 60.775 60.775 59.679 1.096 RESID 126 (K): CB 32.952 32.952 32.172 0.780 RESID 126 (K): H 8.824 8.824 7.724 1.100 RESID 127 (N): N 117.520 117.520 117.883 -0.363 RESID 127 (N): CA 56.627 56.627 56.566 0.060 RESID 127 (N): CB 38.716 38.716 38.682 0.034 RESID 127 (N): H 8.578 8.578 7.871 0.707 RESID 130 (E): C 179.911 179.911 178.525 1.386 RESID 130 (E): CA 60.226 60.226 59.335 0.891 RESID 131 (Q): N 120.204 120.204 118.291 1.913 RESID 131 (Q): HA 4.075 4.075 4.095 -0.020 RESID 131 (Q): C 178.766 178.766 178.724 0.042 RESID 131 (Q): CA 59.058 59.058 58.649 0.409 RESID 131 (Q): CB 28.111 28.111 28.784 -0.673 RESID 131 (Q): H 7.990 7.990 7.629 0.361 RESID 132 (R): N 118.672 118.672 118.327 0.345 RESID 132 (R): CA 58.869 58.869 58.776 0.093 RESID 132 (R): CB 30.943 30.943 30.549 0.394 RESID 132 (R): H 7.697 7.697 7.582 0.115 RESID 134 (A): HA 3.900 3.900 3.972 -0.072 RESID 134 (A): C 178.828 178.828 179.013 -0.185 RESID 134 (A): CA 54.432 54.432 54.869 -0.437 RESID 134 (A): CB 18.043 18.043 18.172 -0.129 RESID 135 (E): N 115.151 115.151 116.732 -1.581 RESID 135 (E): HA 4.027 4.027 4.192 -0.165 RESID 135 (E): C 177.360 177.360 177.987 -0.627 RESID 135 (E): CA 58.338 58.338 57.844 0.493 RESID 135 (E): CB 30.388 30.388 29.888 0.500 RESID 135 (E): H 7.148 7.148 8.254 -1.106 RESID 136 (R): N 116.876 116.876 119.195 -2.319 RESID 136 (R): HA 4.219 4.219 4.303 -0.084 RESID 136 (R): C 175.302 175.302 176.406 -1.104 RESID 136 (R): CA 56.057 56.057 56.630 -0.573 RESID 136 (R): CB 31.929 31.929 31.522 0.407 RESID 136 (R): H 7.712 7.712 7.276 0.436 RESID 137 (H): N 120.683 120.683 118.008 2.675 RESID 137 (H): HA 3.452 3.452 4.283 -0.831 RESID 137 (H): C 174.329 174.329 173.441 0.888 RESID 137 (H): CA 55.542 55.542 57.278 -1.736 RESID 137 (H): CB 26.790 26.790 27.997 -1.207 RESID 137 (H): H 8.557 8.557 8.039 0.518 RESID 138 (D): N 121.628 121.628 125.071 -3.443 RESID 138 (D): HA 4.950 4.950 5.055 -0.105 RESID 138 (D): CA 52.035 52.035 51.694 0.341 RESID 138 (D): CB 43.368 43.368 42.225 1.143 RESID 138 (D): H 7.174 7.174 8.135 -0.961 RESID 139 (P): HA 4.510 4.510 4.288 0.222 RESID 139 (P): C 179.265 179.265 177.793 1.472 RESID 139 (P): CA 64.951 64.951 64.058 0.893 RESID 139 (P): CB 32.417 32.417 31.984 0.433 RESID 140 (Q): N 118.823 118.823 118.722 0.101 RESID 140 (Q): HA 4.088 4.088 4.005 0.083 RESID 140 (Q): C 179.061 179.061 177.812 1.249 RESID 140 (Q): CA 58.815 58.815 58.797 0.018 RESID 140 (Q): CB 27.887 27.887 28.420 -0.533 RESID 140 (Q): H 8.669 8.669 8.044 0.625 RESID 141 (L): N 120.109 120.109 118.433 1.676 RESID 141 (L): HA 4.151 4.151 4.043 0.108 RESID 141 (L): C 178.743 178.743 178.595 0.148 RESID 141 (L): CA 57.359 57.359 57.261 0.098 RESID 141 (L): CB 42.759 42.759 41.405 1.354 RESID 141 (L): H 7.661 7.661 7.589 0.072 RESID 142 (A): N 120.460 120.460 121.889 -1.429 RESID 142 (A): HA 3.613 3.613 4.041 -0.428 RESID 142 (A): C 180.268 180.268 179.550 0.718 RESID 142 (A): CA 55.433 55.433 54.858 0.575 RESID 142 (A): CB 17.591 17.591 18.396 -0.805 RESID 142 (A): H 7.437 7.437 7.414 0.023 RESID 143 (R): N 117.259 117.259 118.283 -1.024 RESID 143 (R): CA 59.331 59.331 59.678 -0.347 RESID 143 (R): H 7.534 7.534 7.723 -0.189 RESID 144 (E): C 179.443 179.443 179.115 0.328 RESID 144 (E): CA 59.745 59.745 59.110 0.635 RESID 144 (E): H 7.810 7.810 7.966 -0.156 RESID 145 (I): N 121.035 121.035 119.579 1.456 RESID 145 (I): HA 3.410 3.410 3.686 -0.276 RESID 145 (I): C 177.819 177.819 177.906 -0.087 RESID 145 (I): CA 66.770 66.770 65.585 1.185 RESID 145 (I): CB 38.000 38.000 38.068 -0.068 RESID 145 (I): H 8.316 8.316 8.687 -0.371 RESID 146 (T): N 116.220 116.220 115.804 0.416 RESID 146 (T): HA 3.983 3.983 3.931 0.052 RESID 146 (T): C 176.625 176.625 175.905 0.720 RESID 146 (T): CA 66.794 66.794 67.370 -0.576 RESID 146 (T): CB 68.784 68.784 68.510 0.273 RESID 146 (T): H 7.952 7.952 7.550 0.402 RESID 147 (A): N 123.814 123.814 123.655 0.159 RESID 147 (A): CA 55.152 55.152 54.733 0.419 RESID 147 (A): CB 18.042 18.042 18.319 -0.277 RESID 147 (A): H 7.770 7.770 7.462 0.308 RESID 149 (D): HA 4.467 4.467 4.372 0.095 RESID 149 (D): C 179.324 179.324 178.502 0.822 RESID 149 (D): CA 56.626 56.626 58.379 -1.753 RESID 149 (D): CB 40.891 40.891 40.898 -0.007 RESID 150 (E): N 120.914 120.914 119.879 1.035 RESID 150 (E): HA 4.071 4.071 4.133 -0.062 RESID 150 (E): C 179.556 179.556 178.757 0.799 RESID 150 (E): CA 59.908 59.908 58.864 1.044 RESID 150 (E): CB 29.215 29.215 29.645 -0.430 RESID 150 (E): H 7.982 7.982 7.665 0.317 RESID 151 (R): N 119.607 119.607 119.208 0.399 RESID 151 (R): HA 3.935 3.935 4.127 -0.192 RESID 151 (R): C 179.660 179.660 178.939 0.721 RESID 151 (R): CA 59.742 59.742 58.217 1.525 RESID 151 (R): CB 30.972 30.972 29.973 0.999 RESID 151 (R): H 7.841 7.841 7.506 0.335 RESID 152 (L): N 123.664 123.664 120.251 3.413 RESID 152 (L): HA 3.856 3.856 4.125 -0.269 RESID 152 (L): C 178.669 178.669 178.036 0.633 RESID 152 (L): CA 58.514 58.514 58.353 0.161 RESID 152 (L): CB 42.154 42.154 42.065 0.089 RESID 152 (L): H 8.990 8.990 7.824 1.166 RESID 153 (T): N 118.182 118.182 111.582 6.600 RESID 153 (T): HA 3.820 3.820 4.029 -0.209 RESID 153 (T): C 177.109 177.109 176.861 0.248 RESID 153 (T): CA 67.143 67.143 65.629 1.514 RESID 153 (T): CB 68.466 68.466 68.658 -0.192 RESID 153 (T): H 8.466 8.466 7.598 0.868 RESID 154 (R): N 121.725 121.725 121.485 0.240 RESID 154 (R): HA 4.039 4.039 4.177 -0.138 RESID 154 (R): C 178.900 178.900 178.355 0.545 RESID 154 (R): CA 59.984 59.984 59.382 0.602 RESID 154 (R): H 7.819 7.819 8.270 -0.451 RESID 155 (C): N 121.649 121.649 118.071 3.578 RESID 155 (C): HA 4.081 4.081 4.233 -0.152 RESID 155 (C): C 176.250 176.250 176.090 0.160 RESID 155 (C): CA 62.185 62.185 60.926 1.259 RESID 155 (C): CB 26.681 26.681 26.958 -0.277 RESID 155 (C): H 8.348 8.348 7.979 0.369 RESID 156 (R): N 119.140 119.140 120.292 -1.152 RESID 156 (R): HA 3.909 3.909 3.823 0.086 RESID 156 (R): C 179.713 179.713 178.165 1.548 RESID 156 (R): CA 60.642 60.642 59.673 0.969 RESID 156 (R): CB 29.554 29.554 30.072 -0.518 RESID 156 (R): H 8.750 8.750 7.581 1.169 RESID 157 (T): N 118.686 118.686 115.423 3.263 RESID 157 (T): HA 4.212 4.212 4.040 0.172 RESID 157 (T): C 175.633 175.633 175.908 -0.275 RESID 157 (T): CA 66.644 66.644 66.808 -0.164 RESID 157 (T): CB 68.616 68.616 68.456 0.160 RESID 157 (T): H 8.262 8.262 7.560 0.702 RESID 158 (A): N 125.837 125.837 124.001 1.836 RESID 158 (A): C 181.302 181.302 179.592 1.710 RESID 158 (A): CA 55.429 55.429 54.839 0.590 RESID 158 (A): CB 16.778 16.778 18.096 -1.318 RESID 158 (A): H 7.578 7.578 7.459 0.119 RESID 159 (I): N 122.301 122.301 119.272 3.029 RESID 159 (I): HA 3.384 3.384 3.755 -0.371 RESID 159 (I): C 176.987 176.987 178.025 -1.038 RESID 159 (I): CA 66.971 66.971 64.603 2.368 RESID 159 (I): H 8.488 8.488 7.657 0.831 RESID 160 (A): N 122.204 122.204 122.631 -0.427 RESID 160 (A): CA 55.284 55.284 54.888 0.396 RESID 160 (A): CB 17.952 17.952 18.617 -0.665 RESID 160 (A): H 7.918 7.918 7.631 0.287 RESID 164 (R): HA 4.101 4.101 4.361 -0.260 RESID 164 (R): C 178.642 178.642 178.476 0.166 RESID 164 (R): CA 58.824 58.824 59.095 -0.271 RESID 164 (R): CB 30.200 30.200 30.253 -0.053 RESID 164 (R): H 7.960 7.960 7.601 0.359 RESID 165 (A): N 122.080 122.080 121.586 0.494 RESID 165 (A): HA 4.117 4.117 4.186 -0.069 RESID 165 (A): C 180.031 180.031 178.799 1.232 RESID 165 (A): CA 54.751 54.751 54.432 0.319 RESID 165 (A): CB 18.680 18.680 18.342 0.338 RESID 165 (A): H 7.642 7.642 7.487 0.155 RESID 166 (L): N 118.952 118.952 117.872 1.080 RESID 166 (L): CA 57.102 57.102 57.320 -0.218 RESID 166 (L): CB 42.559 42.559 42.143 0.416 RESID 166 (L): H 7.997 7.997 7.518 0.479 RESID 167 (E): HA 4.037 4.037 4.041 -0.004 RESID 167 (E): C 177.524 177.524 178.739 -1.215 RESID 167 (E): CA 58.378 58.378 59.326 -0.948 RESID 167 (E): CB 29.797 29.797 29.309 0.488 RESID 168 (R): N 117.043 117.043 117.229 -0.186 RESID 168 (R): HA 4.228 4.228 4.258 -0.030 RESID 168 (R): C 176.836 176.836 177.550 -0.714 RESID 168 (R): CA 57.002 57.002 57.226 -0.224 RESID 168 (R): CB 30.553 30.553 30.629 -0.076 RESID 168 (R): H 7.561 7.561 7.788 -0.227 RESID 169 (I): N 118.035 118.035 115.860 2.175 RESID 169 (I): HA 4.218 4.218 4.285 -0.067 RESID 169 (I): C 176.330 176.330 177.195 -0.865 RESID 169 (I): CA 61.797 61.797 62.148 -0.351 RESID 169 (I): CB 38.625 38.625 38.103 0.522 RESID 169 (I): H 7.581 7.581 7.396 0.185 RESID 170 (T): N 116.777 116.777 116.037 0.740 RESID 170 (T): HA 4.284 4.284 4.332 -0.048 RESID 170 (T): C 173.561 173.561 174.207 -0.646 RESID 170 (T): CA 62.181 62.181 62.178 0.003 RESID 170 (T): CB 69.953 69.953 69.189 0.765 RESID 170 (T): H 7.915 7.915 7.820 0.095 N HA C CA CB H RESID 5 (L): 2.464 ----- ----- -0.237 -0.151 0.111 RESID 6 (L): ----- ----- -0.723 -0.152 1.202 ----- RESID 7 (L): -0.667 -0.009 -0.683 0.512 0.026 0.214 RESID 8 (Q): -0.967 -0.088 0.314 -0.277 -0.307 -0.164 RESID 9 (S): -2.475 -0.022 -2.949 -1.043 -0.033 0.386 RESID 10 (L): -0.736 ----- -1.269 0.218 -0.420 0.174 RESID 11 (K): 1.309 -0.176 0.648 1.464 0.284 0.533 RESID 12 (T): -0.245 -0.057 0.726 -0.534 0.352 0.196 RESID 13 (R): 0.628 0.097 0.878 0.223 1.331 0.283 RESID 14 (V): 1.520 -0.101 0.169 0.757 -0.404 1.209 RESID 15 (A): 1.427 0.267 0.956 1.026 -0.484 0.373 RESID 16 (A): 0.155 -0.546 -1.361 0.477 -0.519 0.173 RESID 17 (L): 1.402 0.119 0.260 -0.007 0.387 0.441 RESID 18 (H): 0.131 -0.071 0.980 1.290 -1.345 0.369 RESID 19 (T): 3.425 -0.188 -0.153 1.734 -0.125 -0.073 RESID 20 (L): 1.298 -0.281 0.285 1.382 -0.257 -0.066 RESID 21 (I): 1.821 -0.519 -0.208 1.734 -1.651 0.401 RESID 22 (G): -1.867 ----- ----- 1.152 ----- -0.766 RESID 23 (P): ----- 0.151 0.029 0.530 0.909 ----- RESID 24 (L): 0.908 -0.206 0.024 -0.774 0.727 0.587 RESID 25 (A): 0.182 -0.132 0.176 0.137 0.987 0.311 RESID 26 (S): -1.024 -0.186 0.034 -0.141 0.070 -0.206 RESID 27 (Q): 0.772 ----- ----- 2.264 -0.541 0.155 RESID 30 (F): ----- -0.121 1.006 -2.173 0.803 ----- RESID 31 (S): -0.985 ----- ----- 2.424 -2.081 2.170 RESID 32 (P): ----- -0.141 -0.463 0.165 -0.312 ----- RESID 33 (R): -4.159 -0.164 0.772 0.423 -0.038 -0.871 RESID 34 (F): 1.390 0.043 0.165 0.707 0.161 -0.550 RESID 35 (D): 2.304 -0.258 -1.088 0.040 -1.061 -0.944 RESID 36 (R): 4.132 -0.893 0.645 0.851 -0.476 -0.162 RESID 37 (Q): -1.459 -0.023 -0.601 -0.090 -0.760 0.019 RESID 38 (L): -0.696 -0.472 -1.838 0.173 0.104 -0.591 RESID 39 (F): -3.094 -0.045 -0.130 -0.235 0.138 0.298 RESID 40 (A): 1.353 -0.367 4.159 1.802 0.022 3.032 RESID 41 (C): -2.015 -0.452 -1.029 -0.226 -1.743 0.821 RESID 42 (R): -1.771 -0.018 0.757 -0.731 -1.252 -0.481 RESID 43 (G): 0.682 ----- -0.512 0.598 ----- -0.189 RESID 44 (A): -2.423 -0.032 0.238 0.232 -0.192 -0.256 RESID 45 (R): -1.454 0.523 1.124 -1.969 0.919 -0.013 RESID 46 (L): 3.135 -0.091 1.166 2.369 -0.478 0.302 RESID 47 (G): -2.460 ----- -0.101 -0.065 ----- 0.914 RESID 48 (D): 0.259 -0.181 0.513 0.198 -0.530 -0.197 RESID 49 (Y): 0.438 -0.408 -0.084 -0.468 -1.103 -0.240 RESID 50 (L): 0.570 -0.087 -1.338 0.927 0.277 -0.544 RESID 51 (T): 0.696 -0.097 -0.375 -0.158 -0.109 0.184 RESID 52 (E): 1.341 0.003 0.392 1.624 -0.797 -0.347 RESID 53 (A): 0.203 0.101 -0.085 0.219 -1.192 0.320 RESID 54 (E): -2.384 -0.236 1.213 0.772 -0.824 0.283 RESID 55 (E): 3.489 -0.262 0.023 0.721 -0.352 0.688 RESID 56 (S): 2.571 -0.471 0.549 0.371 0.590 1.342 RESID 57 (L): 0.660 -0.184 -0.550 1.366 -0.535 0.429 RESID 58 (T): 6.721 -0.033 0.820 1.139 -0.438 0.267 RESID 59 (H): 0.974 ----- ----- -1.184 -0.025 0.552 RESID 61 (E): ----- -0.237 -0.304 1.219 0.096 ----- RESID 62 (A): -1.314 0.061 -0.301 0.778 -0.656 0.263 RESID 63 (A): -0.123 -0.194 0.506 1.181 -0.290 0.409 RESID 64 (V): 1.038 -0.102 2.107 -0.008 0.269 0.980 RESID 65 (N): 2.870 0.078 0.606 -0.075 -0.134 0.254 RESID 66 (Q): 0.072 0.009 -0.331 -0.435 -0.158 0.507 RESID 67 (G): 1.569 ----- 0.917 1.822 ----- 0.125 RESID 68 (D): -2.999 -0.003 -0.441 -2.196 -1.527 -0.086 RESID 69 (A): -0.949 -0.200 1.493 0.791 0.035 -0.516 RESID 70 (T): -0.325 -0.134 -0.024 -0.952 -0.214 0.022 RESID 71 (R): 3.532 -0.243 -0.433 -0.731 0.655 -1.048 RESID 72 (V): -2.134 -0.507 -0.685 1.884 0.498 0.593 RESID 73 (A): -4.212 -0.152 0.555 0.341 -0.233 -0.246 RESID 74 (W): -2.176 -0.043 1.746 1.366 0.072 -0.315 RESID 75 (L): -1.050 0.369 0.627 0.401 1.715 1.238 RESID 76 (A): 0.329 -0.072 0.152 0.755 0.135 0.919 RESID 77 (E): 0.618 -0.089 -0.055 0.303 -0.238 -0.504 RESID 78 (R): 1.322 -0.200 -0.201 -0.492 -0.444 0.049 RESID 79 (L): -0.224 0.168 0.140 -0.190 -0.551 0.649 RESID 80 (A): -0.660 -0.180 0.373 1.074 -0.296 0.444 RESID 81 (A): -1.104 -0.233 1.251 0.668 -0.355 -0.086 RESID 82 (Q): 2.642 -0.457 0.273 1.147 -0.709 0.574 RESID 83 (I): -2.451 -0.084 -0.048 0.491 0.508 1.191 RESID 84 (E): -0.267 -0.054 -0.180 0.253 0.111 0.198 RESID 85 (A): -1.128 -0.004 1.716 0.431 -0.010 0.443 RESID 86 (L): 0.617 -0.044 -1.096 0.959 0.592 0.389 RESID 87 (Q): 2.160 -0.272 0.477 0.741 -0.325 1.036 RESID 88 (R): -1.111 -0.103 0.599 0.366 -0.111 0.218 RESID 89 (E): 0.356 -0.106 1.057 -0.397 -0.211 0.057 RESID 90 (A): 0.579 -0.221 -1.044 0.149 -0.510 0.597 RESID 91 (A): -0.107 -0.093 0.575 -0.095 -0.258 0.151 RESID 92 (T): 0.812 -0.127 -0.619 -0.159 0.925 0.074 RESID 93 (A): 0.473 -0.244 0.375 -0.325 1.112 0.288 RESID 94 (T): 2.505 -0.086 -0.517 -0.079 0.485 0.100 RESID 95 (L): 1.475 -0.182 -0.269 -0.475 -0.393 0.465 RESID 96 (R): 0.802 ----- ----- -2.236 0.505 0.387 RESID 97 (R): ----- 0.041 -0.803 -0.027 0.944 ----- RESID 98 (H): 3.199 0.168 -0.347 -2.185 0.113 0.291 RESID 99 (E): 8.880 -0.301 0.180 0.288 -1.964 0.379 RESID 100 (N): 1.682 -0.236 -0.886 -1.432 -1.277 0.046 RESID 101 (A): 1.656 -0.206 -1.189 -0.823 0.102 0.173 RESID 102 (H): -0.198 0.113 2.563 0.637 0.492 -0.445 RESID 103 (L): 3.955 -0.253 ----- 0.883 0.390 1.116 RESID 104 (P): ----- -0.262 0.464 1.214 -0.374 ----- RESID 105 (G): 0.842 ----- 1.002 2.359 ----- 1.101 RESID 106 (G): 0.685 ----- ----- 1.131 ----- -0.196 RESID 108 (L): ----- -0.072 0.224 0.382 0.638 ----- RESID 109 (H): -1.135 -0.315 0.741 0.775 1.246 -0.509 RESID 110 (A): 0.922 -0.164 -0.273 0.098 -0.491 -0.647 RESID 111 (R): 0.369 0.011 -1.244 -0.194 0.237 0.457 RESID 112 (L): -0.787 0.099 -0.715 0.247 -0.336 0.012 RESID 113 (A): 0.437 ----- ----- 0.233 -0.779 -0.328 RESID 121 (R): ----- -0.033 0.671 0.643 0.125 ----- RESID 122 (L): 1.413 -0.114 0.376 0.303 1.011 1.090 RESID 123 (L): 1.083 -0.149 0.565 1.080 0.137 1.017 RESID 124 (A): -0.267 0.181 1.612 0.392 -0.474 0.625 RESID 125 (M): 1.712 0.080 -0.049 0.016 1.507 0.393 RESID 126 (K): 3.332 -0.275 -1.548 1.096 0.780 1.100 RESID 127 (N): -0.363 ----- ----- 0.060 0.034 0.707 RESID 130 (E): ----- ----- 1.386 0.891 ----- ----- RESID 131 (Q): 1.913 -0.020 0.042 0.409 -0.673 0.361 RESID 132 (R): 0.345 ----- ----- 0.093 0.394 0.115 RESID 134 (A): ----- -0.072 -0.185 -0.437 -0.129 ----- RESID 135 (E): -1.581 -0.165 -0.627 0.493 0.500 -1.106 RESID 136 (R): -2.319 -0.084 -1.104 -0.573 0.407 0.436 RESID 137 (H): 2.675 -0.831 0.888 -1.736 -1.207 0.518 RESID 138 (D): -3.443 -0.105 ----- 0.341 1.143 -0.961 RESID 139 (P): ----- 0.222 1.472 0.893 0.433 ----- RESID 140 (Q): 0.101 0.083 1.249 0.018 -0.533 0.625 RESID 141 (L): 1.676 0.108 0.148 0.098 1.354 0.072 RESID 142 (A): -1.429 -0.428 0.718 0.575 -0.805 0.023 RESID 143 (R): -1.024 ----- ----- -0.347 ----- -0.189 RESID 144 (E): ----- ----- 0.328 0.635 ----- -0.156 RESID 145 (I): 1.456 -0.276 -0.087 1.185 -0.068 -0.371 RESID 146 (T): 0.416 0.052 0.720 -0.576 0.273 0.402 RESID 147 (A): 0.159 ----- ----- 0.419 -0.277 0.308 RESID 149 (D): ----- 0.095 0.822 -1.753 -0.007 ----- RESID 150 (E): 1.035 -0.062 0.799 1.044 -0.430 0.317 RESID 151 (R): 0.399 -0.192 0.721 1.525 0.999 0.335 RESID 152 (L): 3.413 -0.269 0.633 0.161 0.089 1.166 RESID 153 (T): 6.600 -0.209 0.248 1.514 -0.192 0.868 RESID 154 (R): 0.240 -0.138 0.545 0.602 ----- -0.451 RESID 155 (C): 3.578 -0.152 0.160 1.259 -0.277 0.369 RESID 156 (R): -1.152 0.086 1.548 0.969 -0.518 1.169 RESID 157 (T): 3.263 0.172 -0.275 -0.164 0.160 0.702 RESID 158 (A): 1.836 ----- 1.710 0.590 -1.318 0.119 RESID 159 (I): 3.029 -0.371 -1.038 2.368 ----- 0.831 RESID 160 (A): -0.427 ----- ----- 0.396 -0.665 0.287 RESID 164 (R): ----- -0.260 0.166 -0.271 -0.053 0.359 RESID 165 (A): 0.494 -0.069 1.232 0.319 0.338 0.155 RESID 166 (L): 1.080 ----- ----- -0.218 0.416 0.479 RESID 167 (E): ----- -0.004 -1.215 -0.948 0.488 ----- RESID 168 (R): -0.186 -0.030 -0.714 -0.224 -0.076 -0.227 RESID 169 (I): 2.175 -0.067 -0.865 -0.351 0.522 0.185 RESID 170 (T): 0.740 -0.048 -0.646 0.003 0.765 0.095 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 132 Average Difference: -0.541 +/- 2.029 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 136 Average Difference: 0.108 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 133 Average Difference: -0.169 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 149 Average Difference: -0.312 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.702 ppm Count: 138 Average Difference: 0.061 +/- 0.702 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 134 Average Difference: -0.253 +/- 0.586 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.517 -0.165 RESID 4 (P): C 177.939 177.939 176.126 1.813 RESID 4 (P): CA 64.407 64.407 62.755 1.653 RESID 4 (P): CB 31.729 31.729 32.192 -0.463 RESID 5 (L): N 121.414 121.414 124.492 -3.078 RESID 5 (L): CA 56.929 56.929 55.726 1.203 RESID 5 (L): CB 41.653 41.653 42.723 -1.070 RESID 5 (L): H 7.873 7.873 8.646 -0.773 RESID 6 (L): C 178.392 178.392 179.008 -0.616 RESID 6 (L): CA 57.486 57.486 57.580 -0.094 RESID 6 (L): CB 42.246 42.246 42.036 0.210 RESID 7 (L): N 118.853 118.853 120.616 -1.763 RESID 7 (L): HA 3.943 3.943 4.186 -0.243 RESID 7 (L): C 178.010 178.010 179.288 -1.278 RESID 7 (L): CA 58.239 58.239 57.707 0.532 RESID 7 (L): CB 41.849 41.849 40.565 1.284 RESID 7 (L): H 7.899 7.899 8.166 -0.267 RESID 8 (Q): N 117.538 117.538 118.127 -0.589 RESID 8 (Q): HA 3.942 3.942 4.058 -0.116 RESID 8 (Q): C 178.603 178.603 178.467 0.136 RESID 8 (Q): CA 59.298 59.298 59.862 -0.564 RESID 8 (Q): CB 28.369 28.369 28.704 -0.335 RESID 8 (Q): H 8.011 8.011 8.862 -0.851 RESID 9 (S): N 114.297 114.297 117.048 -2.751 RESID 9 (S): HA 4.232 4.232 4.240 -0.008 RESID 9 (S): C 173.615 173.615 176.637 -3.022 RESID 9 (S): CA 61.259 61.259 62.408 -1.149 RESID 9 (S): CB 62.889 62.889 62.942 -0.053 RESID 9 (S): H 8.100 8.100 7.699 0.401 RESID 10 (L): N 121.752 121.752 122.394 -0.642 RESID 10 (L): C 177.475 177.475 178.766 -1.291 RESID 10 (L): CA 58.483 58.483 58.169 0.314 RESID 10 (L): CB 41.438 41.438 41.770 -0.332 RESID 10 (L): H 7.996 7.996 8.250 -0.254 RESID 11 (K): N 119.475 119.475 118.286 1.189 RESID 11 (K): HA 3.913 3.913 4.070 -0.157 RESID 11 (K): C 179.915 179.915 179.258 0.657 RESID 11 (K): CA 60.776 60.776 59.312 1.464 RESID 11 (K): CB 32.481 32.481 32.206 0.275 RESID 11 (K): H 8.621 8.621 8.028 0.593 RESID 12 (T): N 115.770 115.770 115.966 -0.196 RESID 12 (T): HA 3.981 3.981 4.043 -0.062 RESID 12 (T): C 177.131 177.131 176.400 0.731 RESID 12 (T): CA 66.418 66.418 66.906 -0.488 RESID 12 (T): CB 68.863 68.863 68.504 0.358 RESID 12 (T): H 8.068 8.068 7.855 0.213 RESID 13 (R): N 122.076 122.076 121.588 0.488 RESID 13 (R): HA 4.128 4.128 4.041 0.087 RESID 13 (R): C 179.627 179.627 178.731 0.896 RESID 13 (R): CA 59.681 59.681 59.487 0.194 RESID 13 (R): CB 31.366 31.366 29.974 1.392 RESID 13 (R): H 7.998 7.998 7.745 0.253 RESID 14 (V): N 120.800 120.800 119.417 1.383 RESID 14 (V): HA 3.579 3.579 3.691 -0.112 RESID 14 (V): C 177.399 177.399 177.301 0.098 RESID 14 (V): CA 67.328 67.328 66.040 1.288 RESID 14 (V): CB 31.290 31.290 31.525 -0.235 RESID 14 (V): H 8.534 8.534 7.328 1.206 RESID 15 (A): N 122.924 122.924 121.496 1.428 RESID 15 (A): HA 4.191 4.191 3.902 0.289 RESID 15 (A): C 179.766 179.766 178.787 0.979 RESID 15 (A): CA 55.406 55.406 54.435 0.971 RESID 15 (A): CB 17.798 17.798 18.365 -0.567 RESID 15 (A): H 7.970 7.970 7.650 0.320 RESID 16 (A): N 121.404 121.404 120.881 0.523 RESID 16 (A): HA 3.910 3.910 4.376 -0.466 RESID 16 (A): C 177.533 177.533 178.764 -1.231 RESID 16 (A): CA 54.718 54.718 54.298 0.420 RESID 16 (A): CB 18.066 18.066 18.561 -0.495 RESID 16 (A): H 8.038 8.038 7.906 0.132 RESID 17 (L): N 120.033 120.033 118.094 1.939 RESID 17 (L): HA 4.064 4.064 3.837 0.227 RESID 17 (L): C 178.705 178.705 178.598 0.107 RESID 17 (L): CA 57.493 57.493 57.504 -0.011 RESID 17 (L): CB 42.607 42.607 42.031 0.576 RESID 17 (L): H 7.951 7.951 7.433 0.518 RESID 18 (H): N 118.009 118.009 117.638 0.371 RESID 18 (H): HA 4.014 4.014 4.013 0.001 RESID 18 (H): C 177.934 177.934 176.977 0.957 RESID 18 (H): CA 60.325 60.325 58.819 1.506 RESID 18 (H): CB 28.703 28.703 29.998 -1.295 RESID 18 (H): H 8.339 8.339 7.905 0.434 RESID 19 (T): N 114.200 114.200 110.605 3.595 RESID 19 (T): HA 4.032 4.032 4.236 -0.204 RESID 19 (T): C 175.507 175.507 175.673 -0.166 RESID 19 (T): CA 65.558 65.558 64.018 1.540 RESID 19 (T): CB 68.853 68.853 69.237 -0.384 RESID 19 (T): H 7.667 7.667 7.695 -0.028 RESID 20 (L): N 121.500 121.500 120.881 0.619 RESID 20 (L): HA 4.135 4.135 4.430 -0.295 RESID 20 (L): C 177.597 177.597 177.599 -0.002 RESID 20 (L): CA 57.326 57.326 56.416 0.910 RESID 20 (L): CB 43.485 43.485 43.509 -0.024 RESID 20 (L): H 7.550 7.550 7.694 -0.144 RESID 21 (I): N 114.410 114.410 114.148 0.262 RESID 21 (I): HA 3.837 3.837 4.356 -0.519 RESID 21 (I): C 176.555 176.555 176.292 0.263 RESID 21 (I): CA 61.401 61.401 60.017 1.385 RESID 21 (I): CB 36.924 36.924 37.042 -0.118 RESID 21 (I): H 8.381 8.381 8.066 0.315 RESID 22 (G): N 108.631 108.631 109.913 -1.282 RESID 22 (G): CA 48.174 48.174 46.656 1.518 RESID 22 (G): H 7.671 7.671 8.351 -0.680 RESID 23 (P): HA 4.427 4.427 4.332 0.095 RESID 23 (P): C 177.167 177.167 177.147 0.020 RESID 23 (P): CA 64.692 64.692 64.240 0.452 RESID 23 (P): CB 32.179 32.179 31.260 0.919 RESID 24 (L): N 117.331 117.331 116.136 1.195 RESID 24 (L): HA 4.428 4.428 4.443 -0.015 RESID 24 (L): C 178.065 178.065 176.975 1.090 RESID 24 (L): CA 54.289 54.289 54.740 -0.451 RESID 24 (L): CB 42.787 42.787 41.835 0.952 RESID 24 (L): H 7.894 7.894 7.773 0.121 RESID 25 (A): N 121.648 121.648 121.314 0.334 RESID 25 (A): HA 3.642 3.642 4.207 -0.565 RESID 25 (A): C 178.615 178.615 178.522 0.093 RESID 25 (A): CA 55.294 55.294 54.872 0.422 RESID 25 (A): CB 19.113 19.113 19.390 -0.277 RESID 25 (A): H 7.586 7.586 7.325 0.261 RESID 26 (S): N 109.404 109.404 110.265 -0.861 RESID 26 (S): HA 4.204 4.204 4.602 -0.398 RESID 26 (S): C 174.433 174.433 174.564 -0.131 RESID 26 (S): CA 58.969 58.969 58.947 0.022 RESID 26 (S): CB 63.568 63.568 63.886 -0.318 RESID 26 (S): H 8.090 8.090 8.321 -0.231 RESID 27 (Q): N 122.159 122.159 120.471 1.688 RESID 27 (Q): CA 57.101 57.101 55.569 1.532 RESID 27 (Q): CB 29.625 29.625 30.018 -0.393 RESID 27 (Q): H 7.889 7.889 7.897 -0.008 RESID 30 (F): HA 4.581 4.581 4.691 -0.110 RESID 30 (F): C 175.397 175.397 175.001 0.396 RESID 30 (F): CA 55.975 55.975 57.452 -1.477 RESID 30 (F): CB 41.477 41.477 40.787 0.690 RESID 31 (S): N 122.483 122.483 121.542 0.941 RESID 31 (S): CA 58.044 58.044 56.290 1.754 RESID 31 (S): CB 62.334 62.334 63.571 -1.237 RESID 31 (S): H 10.332 10.332 8.206 2.126 RESID 32 (P): HA 4.427 4.427 4.630 -0.203 RESID 32 (P): C 177.165 177.165 177.276 -0.111 RESID 32 (P): CA 64.391 64.391 64.096 0.295 RESID 32 (P): CB 32.073 32.073 32.239 -0.166 RESID 33 (R): N 114.830 114.830 116.688 -1.858 RESID 33 (R): HA 4.298 4.298 4.447 -0.149 RESID 33 (R): C 175.978 175.978 174.865 1.113 RESID 33 (R): CA 55.219 55.219 55.604 -0.385 RESID 33 (R): CB 30.192 30.192 30.892 -0.700 RESID 33 (R): H 7.627 7.627 8.253 -0.626 RESID 34 (F): N 121.713 121.713 121.696 0.017 RESID 34 (F): HA 4.373 4.373 4.379 -0.006 RESID 34 (F): C 175.522 175.522 175.274 0.248 RESID 34 (F): CA 58.188 58.188 58.429 -0.241 RESID 34 (F): CB 39.252 39.252 39.412 -0.160 RESID 34 (F): H 7.435 7.435 8.089 -0.654 RESID 35 (D): N 128.517 128.517 128.263 0.254 RESID 35 (D): HA 4.542 4.542 4.885 -0.343 RESID 35 (D): C 175.542 175.542 176.488 -0.946 RESID 35 (D): CA 53.301 53.301 54.089 -0.788 RESID 35 (D): CB 39.897 39.897 41.083 -1.186 RESID 35 (D): H 7.716 7.716 8.882 -1.166 RESID 36 (R): N 123.319 123.319 122.782 0.537 RESID 36 (R): HA 3.591 3.591 4.558 -0.967 RESID 36 (R): C 177.713 177.713 177.061 0.652 RESID 36 (R): CA 58.393 58.393 57.292 1.101 RESID 36 (R): CB 30.127 30.127 30.533 -0.406 RESID 36 (R): H 7.986 7.986 8.170 -0.184 RESID 37 (Q): N 115.995 115.995 117.481 -1.486 RESID 37 (Q): HA 4.216 4.216 4.239 -0.023 RESID 37 (Q): C 176.758 176.758 177.306 -0.548 RESID 37 (Q): CA 57.449 57.449 57.595 -0.146 RESID 37 (Q): CB 27.855 27.855 28.799 -0.944 RESID 37 (Q): H 8.404 8.404 8.318 0.086 RESID 38 (L): N 118.578 118.578 118.834 -0.256 RESID 38 (L): HA 3.877 3.877 4.316 -0.439 RESID 38 (L): C 174.588 174.588 176.591 -2.003 RESID 38 (L): CA 55.229 55.229 55.137 0.092 RESID 38 (L): CB 42.962 42.962 42.989 -0.027 RESID 38 (L): H 7.200 7.200 7.902 -0.702 RESID 39 (F): N 116.297 116.297 118.429 -2.132 RESID 39 (F): HA 4.654 4.654 4.788 -0.134 RESID 39 (F): C 174.819 174.819 175.057 -0.238 RESID 39 (F): CA 56.468 56.468 57.254 -0.786 RESID 39 (F): CB 42.167 42.167 41.416 0.751 RESID 39 (F): H 7.643 7.643 7.458 0.185 RESID 40 (A): N 129.265 129.265 126.940 2.325 RESID 40 (A): HA 4.362 4.362 4.728 -0.366 RESID 40 (A): C 179.902 179.902 175.617 4.285 RESID 40 (A): CA 53.050 53.050 51.474 1.576 RESID 40 (A): CB 19.621 19.621 19.361 0.260 RESID 40 (A): H 11.522 11.522 8.831 2.691 RESID 41 (C): N 119.133 119.133 120.316 -1.183 RESID 41 (C): HA 4.157 4.157 4.544 -0.387 RESID 41 (C): C 174.235 174.235 173.923 0.312 RESID 41 (C): CA 58.841 58.841 58.575 0.266 RESID 41 (C): CB 28.192 28.192 29.902 -1.710 RESID 41 (C): H 9.485 9.485 8.653 0.832 RESID 42 (R): N 122.708 122.708 125.137 -2.429 RESID 42 (R): HA 4.452 4.452 4.424 0.028 RESID 42 (R): C 177.110 177.110 176.158 0.952 RESID 42 (R): CA 55.230 55.230 55.658 -0.428 RESID 42 (R): CB 29.559 29.559 30.181 -0.622 RESID 42 (R): H 8.436 8.436 8.669 -0.233 RESID 43 (G): N 108.436 108.436 109.173 -0.737 RESID 43 (G): C 173.531 173.531 173.073 0.458 RESID 43 (G): CA 45.512 45.512 44.936 0.576 RESID 43 (G): H 7.740 7.740 7.970 -0.230 RESID 44 (A): N 122.462 122.462 125.151 -2.689 RESID 44 (A): HA 4.518 4.518 4.407 0.111 RESID 44 (A): C 176.735 176.735 175.295 1.440 RESID 44 (A): CA 52.442 52.442 52.175 0.267 RESID 44 (A): CB 20.752 20.752 19.653 1.099 RESID 44 (A): H 8.401 8.401 8.262 0.139 RESID 45 (R): N 114.663 114.663 121.190 -6.527 RESID 45 (R): HA 4.981 4.981 4.905 0.076 RESID 45 (R): C 177.959 177.959 176.353 1.606 RESID 45 (R): CA 53.884 53.884 55.390 -1.506 RESID 45 (R): CB 32.076 32.076 33.654 -1.578 RESID 45 (R): H 8.016 8.016 8.114 -0.098 RESID 46 (L): N 124.360 124.360 122.831 1.529 RESID 46 (L): HA 4.051 4.051 4.486 -0.435 RESID 46 (L): C 179.163 179.163 178.231 0.932 RESID 46 (L): CA 58.823 58.823 57.251 1.572 RESID 46 (L): CB 41.630 41.630 41.493 0.137 RESID 46 (L): H 8.934 8.934 8.158 0.776 RESID 47 (G): N 103.202 103.202 106.854 -3.652 RESID 47 (G): C 175.652 175.652 175.393 0.259 RESID 47 (G): CA 46.941 46.941 47.063 -0.122 RESID 47 (G): H 9.370 9.370 8.711 0.659 RESID 48 (D): N 121.215 121.215 120.011 1.204 RESID 48 (D): HA 4.353 4.353 4.469 -0.116 RESID 48 (D): C 178.160 178.160 177.478 0.682 RESID 48 (D): CA 57.534 57.534 56.838 0.696 RESID 48 (D): CB 40.579 40.579 41.352 -0.773 RESID 48 (D): H 7.664 7.664 7.766 -0.102 RESID 49 (Y): N 120.041 120.041 119.183 0.858 RESID 49 (Y): HA 3.953 3.953 4.327 -0.374 RESID 49 (Y): C 177.558 177.558 178.024 -0.466 RESID 49 (Y): CA 60.713 60.713 60.907 -0.194 RESID 49 (Y): CB 37.613 37.613 38.423 -0.810 RESID 49 (Y): H 7.226 7.226 7.187 0.039 RESID 50 (L): N 120.180 120.180 119.715 0.465 RESID 50 (L): HA 4.077 4.077 4.079 -0.002 RESID 50 (L): C 177.830 177.830 178.914 -1.084 RESID 50 (L): CA 58.139 58.139 57.665 0.474 RESID 50 (L): CB 41.229 41.229 41.860 -0.631 RESID 50 (L): H 7.456 7.456 7.938 -0.482 RESID 51 (T): N 115.985 115.985 114.484 1.501 RESID 51 (T): HA 3.961 3.961 4.073 -0.112 RESID 51 (T): C 176.085 176.085 176.717 -0.632 RESID 51 (T): CA 66.997 66.997 66.586 0.411 RESID 51 (T): CB 68.571 68.571 68.585 -0.014 RESID 51 (T): H 8.048 8.048 7.838 0.210 RESID 52 (E): N 121.979 121.979 120.313 1.666 RESID 52 (E): HA 4.183 4.183 4.258 -0.075 RESID 52 (E): C 178.558 178.558 178.264 0.294 RESID 52 (E): CA 60.443 60.443 59.104 1.339 RESID 52 (E): CB 28.770 28.770 29.591 -0.821 RESID 52 (E): H 7.467 7.467 7.861 -0.394 RESID 53 (A): N 123.055 123.055 122.797 0.258 RESID 53 (A): HA 4.332 4.332 4.233 0.099 RESID 53 (A): C 179.511 179.511 179.943 -0.432 RESID 53 (A): CA 55.429 55.429 55.265 0.164 RESID 53 (A): CB 17.029 17.029 18.402 -1.373 RESID 53 (A): H 8.063 8.063 7.666 0.397 RESID 54 (E): N 116.721 116.721 118.820 -2.099 RESID 54 (E): HA 3.898 3.898 4.109 -0.211 RESID 54 (E): C 180.024 180.024 179.196 0.828 RESID 54 (E): CA 60.324 60.324 59.384 0.940 RESID 54 (E): CB 28.967 28.967 29.832 -0.866 RESID 54 (E): H 8.396 8.396 8.281 0.115 RESID 55 (E): N 122.383 122.383 118.980 3.403 RESID 55 (E): HA 4.024 4.024 4.283 -0.259 RESID 55 (E): C 179.390 179.390 179.200 0.190 RESID 55 (E): CA 59.609 59.609 58.716 0.893 RESID 55 (E): CB 29.203 29.203 29.691 -0.488 RESID 55 (E): H 8.509 8.509 7.806 0.703 RESID 56 (S): N 118.392 118.392 115.857 2.535 RESID 56 (S): HA 3.806 3.806 4.305 -0.499 RESID 56 (S): C 176.327 176.327 175.806 0.521 RESID 56 (S): CA 62.239 62.239 61.889 0.350 RESID 56 (S): CB 63.549 63.549 63.013 0.536 RESID 56 (S): H 8.920 8.920 7.607 1.313 RESID 57 (L): N 122.726 122.726 121.985 0.741 RESID 57 (L): HA 4.069 4.069 4.231 -0.162 RESID 57 (L): C 178.015 178.015 178.595 -0.580 RESID 57 (L): CA 58.403 58.403 57.211 1.192 RESID 57 (L): CB 40.841 40.841 41.400 -0.559 RESID 57 (L): H 7.990 7.990 7.548 0.442 RESID 58 (T): N 117.384 117.384 110.410 6.974 RESID 58 (T): HA 4.237 4.237 4.066 0.171 RESID 58 (T): C 177.853 177.853 176.770 1.083 RESID 58 (T): CA 66.700 66.700 65.948 0.751 RESID 58 (T): CB 68.472 68.472 68.885 -0.413 RESID 58 (T): H 8.036 8.036 7.738 0.298 RESID 59 (H): N 121.598 121.598 120.614 0.984 RESID 59 (H): CA 58.257 58.257 59.432 -1.175 RESID 59 (H): CB 30.241 30.241 30.322 -0.081 RESID 59 (H): H 8.306 8.306 7.759 0.547 RESID 61 (E): HA 3.731 3.731 3.998 -0.267 RESID 61 (E): C 178.397 178.397 178.653 -0.256 RESID 61 (E): CA 60.559 60.559 59.248 1.311 RESID 61 (E): CB 29.474 29.474 29.448 0.026 RESID 62 (A): N 120.523 120.523 121.762 -1.239 RESID 62 (A): HA 4.206 4.206 4.147 0.059 RESID 62 (A): C 178.841 178.841 178.914 -0.073 RESID 62 (A): CA 55.461 55.461 54.663 0.798 RESID 62 (A): CB 17.776 17.776 18.462 -0.686 RESID 62 (A): H 7.727 7.727 7.453 0.274 RESID 63 (A): N 120.024 120.024 119.762 0.262 RESID 63 (A): HA 4.182 4.182 4.054 0.128 RESID 63 (A): C 179.925 179.925 179.413 0.512 RESID 63 (A): CA 55.331 55.331 54.363 0.968 RESID 63 (A): CB 18.250 18.250 18.572 -0.322 RESID 63 (A): H 7.834 7.834 7.423 0.411 RESID 64 (V): N 119.517 119.517 118.582 0.935 RESID 64 (V): HA 3.517 3.517 3.606 -0.089 RESID 64 (V): C 179.711 179.711 177.533 2.178 RESID 64 (V): CA 66.214 66.214 66.281 -0.067 RESID 64 (V): CB 31.623 31.623 31.435 0.188 RESID 64 (V): H 8.505 8.505 7.560 0.945 RESID 65 (N): N 119.510 119.510 116.284 3.226 RESID 65 (N): HA 4.443 4.443 4.392 0.051 RESID 65 (N): C 177.042 177.042 176.693 0.349 RESID 65 (N): CA 55.956 55.956 55.852 0.104 RESID 65 (N): CB 38.308 38.308 38.451 -0.143 RESID 65 (N): H 8.104 8.104 7.811 0.293 RESID 66 (Q): N 116.880 116.880 116.854 0.026 RESID 66 (Q): HA 4.247 4.247 4.284 -0.037 RESID 66 (Q): C 176.836 176.836 177.076 -0.240 RESID 66 (Q): CA 56.373 56.373 56.952 -0.579 RESID 66 (Q): CB 29.380 29.380 29.689 -0.308 RESID 66 (Q): H 7.936 7.936 7.367 0.569 RESID 67 (G): N 108.555 108.555 106.480 2.075 RESID 67 (G): C 174.530 174.530 173.750 0.780 RESID 67 (G): CA 46.264 46.264 44.566 1.698 RESID 67 (G): H 7.878 7.878 7.793 0.085 RESID 68 (D): N 119.205 119.205 121.720 -2.515 RESID 68 (D): HA 4.768 4.768 4.856 -0.088 RESID 68 (D): C 175.429 175.429 175.419 0.010 RESID 68 (D): CA 52.329 52.329 54.087 -1.758 RESID 68 (D): CB 40.169 40.169 41.594 -1.425 RESID 68 (D): H 7.719 7.719 8.000 -0.281 RESID 69 (A): N 127.348 127.348 127.513 -0.165 RESID 69 (A): HA 3.926 3.926 4.191 -0.265 RESID 69 (A): C 180.433 180.433 179.003 1.430 RESID 69 (A): CA 55.674 55.674 54.518 1.156 RESID 69 (A): CB 19.046 19.046 19.062 -0.016 RESID 69 (A): H 8.192 8.192 8.720 -0.528 RESID 70 (T): N 114.481 114.481 113.881 0.600 RESID 70 (T): HA 4.002 4.002 4.043 -0.041 RESID 70 (T): C 176.469 176.469 176.433 0.036 RESID 70 (T): CA 66.005 66.005 66.088 -0.084 RESID 70 (T): CB 68.600 68.600 68.830 -0.230 RESID 70 (T): H 8.411 8.411 8.443 -0.032 RESID 71 (R): N 123.465 123.465 121.092 2.373 RESID 71 (R): HA 4.146 4.146 4.483 -0.337 RESID 71 (R): C 178.134 178.134 178.603 -0.469 RESID 71 (R): CA 58.685 58.685 59.011 -0.326 RESID 71 (R): CB 30.608 30.608 30.102 0.506 RESID 71 (R): H 7.479 7.479 7.828 -0.349 RESID 72 (V): N 118.464 118.464 120.270 -1.806 RESID 72 (V): HA 3.317 3.317 3.838 -0.521 RESID 72 (V): C 176.705 176.705 177.606 -0.901 RESID 72 (V): CA 67.074 67.074 65.369 1.705 RESID 72 (V): CB 31.990 31.990 31.320 0.670 RESID 72 (V): H 8.226 8.226 7.622 0.604 RESID 73 (A): N 118.705 118.705 122.894 -4.189 RESID 73 (A): HA 4.004 4.004 4.161 -0.157 RESID 73 (A): C 180.225 180.225 179.661 0.564 RESID 73 (A): CA 55.396 55.396 55.049 0.347 RESID 73 (A): CB 18.051 18.051 18.338 -0.287 RESID 73 (A): H 7.569 7.569 7.851 -0.282 RESID 74 (W): N 117.992 117.992 120.002 -2.010 RESID 74 (W): HA 4.290 4.290 4.365 -0.075 RESID 74 (W): C 179.152 179.152 177.389 1.763 RESID 74 (W): CA 61.147 61.147 59.684 1.463 RESID 74 (W): CB 29.408 29.408 29.253 0.155 RESID 74 (W): H 7.698 7.698 8.014 -0.316 RESID 75 (L): N 120.018 120.018 120.457 -0.439 RESID 75 (L): HA 3.802 3.802 3.465 0.337 RESID 75 (L): C 179.167 179.167 178.498 0.669 RESID 75 (L): CA 57.770 57.770 57.015 0.755 RESID 75 (L): CB 43.478 43.478 41.668 1.810 RESID 75 (L): H 8.701 8.701 7.364 1.337 RESID 76 (A): N 121.674 121.674 121.623 0.051 RESID 76 (A): HA 3.849 3.849 3.910 -0.061 RESID 76 (A): C 179.966 179.966 179.762 0.204 RESID 76 (A): CA 55.837 55.837 55.188 0.649 RESID 76 (A): CB 18.139 18.139 17.968 0.171 RESID 76 (A): H 8.918 8.918 8.024 0.894 RESID 77 (E): N 118.509 118.509 117.999 0.510 RESID 77 (E): HA 3.909 3.909 3.995 -0.086 RESID 77 (E): C 178.967 178.967 179.032 -0.065 RESID 77 (E): CA 59.363 59.363 59.169 0.194 RESID 77 (E): CB 29.436 29.436 29.660 -0.224 RESID 77 (E): H 7.495 7.495 8.004 -0.509 RESID 78 (R): N 121.040 121.040 119.831 1.209 RESID 78 (R): HA 3.796 3.796 4.003 -0.207 RESID 78 (R): C 178.108 178.108 178.396 -0.288 RESID 78 (R): CA 58.581 58.581 59.095 -0.514 RESID 78 (R): CB 29.491 29.491 29.960 -0.469 RESID 78 (R): H 7.709 7.709 7.572 0.137 RESID 79 (L): N 119.560 119.560 119.908 -0.348 RESID 79 (L): HA 4.253 4.253 4.021 0.232 RESID 79 (L): C 178.451 178.451 178.330 0.121 RESID 79 (L): CA 57.432 57.432 57.471 -0.040 RESID 79 (L): CB 41.446 41.446 41.938 -0.492 RESID 79 (L): H 8.562 8.562 8.066 0.496 RESID 80 (A): N 120.047 120.047 120.715 -0.668 RESID 80 (A): HA 3.822 3.822 4.007 -0.185 RESID 80 (A): C 179.778 179.778 179.385 0.393 RESID 80 (A): CA 56.013 56.013 54.942 1.071 RESID 80 (A): CB 17.750 17.750 18.075 -0.325 RESID 80 (A): H 8.073 8.073 7.680 0.393 RESID 81 (A): N 119.605 119.605 120.730 -1.125 RESID 81 (A): HA 4.121 4.121 4.332 -0.211 RESID 81 (A): C 180.969 180.969 179.708 1.261 RESID 81 (A): CA 55.027 55.027 54.394 0.633 RESID 81 (A): CB 18.265 18.265 18.602 -0.337 RESID 81 (A): H 7.517 7.517 7.585 -0.068 RESID 82 (Q): N 120.268 120.268 118.038 2.230 RESID 82 (Q): HA 3.577 3.577 4.045 -0.468 RESID 82 (Q): C 178.713 178.713 178.594 0.119 RESID 82 (Q): CA 59.724 59.724 58.348 1.376 RESID 82 (Q): CB 28.109 28.109 28.696 -0.587 RESID 82 (Q): H 8.290 8.290 7.671 0.619 RESID 83 (I): N 118.450 118.450 120.784 -2.334 RESID 83 (I): HA 3.541 3.541 3.654 -0.113 RESID 83 (I): C 177.811 177.811 178.039 -0.228 RESID 83 (I): CA 65.755 65.755 65.427 0.328 RESID 83 (I): CB 38.379 38.379 37.920 0.459 RESID 83 (I): H 8.779 8.779 7.534 1.245 RESID 84 (E): N 118.709 118.709 118.995 -0.286 RESID 84 (E): HA 3.953 3.953 4.009 -0.056 RESID 84 (E): C 178.940 178.940 179.118 -0.178 RESID 84 (E): CA 59.557 59.557 59.291 0.266 RESID 84 (E): CB 29.321 29.321 29.210 0.111 RESID 84 (E): H 7.885 7.885 7.682 0.203 RESID 85 (A): N 120.392 120.392 121.559 -1.167 RESID 85 (A): HA 4.156 4.156 4.187 -0.031 RESID 85 (A): C 181.291 181.291 179.727 1.564 RESID 85 (A): CA 55.262 55.262 54.715 0.547 RESID 85 (A): CB 18.839 18.839 18.724 0.115 RESID 85 (A): H 8.013 8.013 7.607 0.406 RESID 86 (L): N 118.589 118.589 118.394 0.195 RESID 86 (L): HA 4.051 4.051 4.123 -0.072 RESID 86 (L): C 178.323 178.323 179.373 -1.050 RESID 86 (L): CA 58.121 58.121 57.065 1.056 RESID 86 (L): CB 42.757 42.757 42.273 0.484 RESID 86 (L): H 8.266 8.266 7.917 0.349 RESID 87 (Q): N 119.915 119.915 117.897 2.018 RESID 87 (Q): HA 3.716 3.716 4.032 -0.316 RESID 87 (Q): C 178.971 178.971 178.344 0.627 RESID 87 (Q): CA 59.810 59.810 58.867 0.943 RESID 87 (Q): CB 28.316 28.316 28.515 -0.199 RESID 87 (Q): H 8.933 8.933 7.825 1.108 RESID 88 (R): N 118.312 118.312 119.208 -0.896 RESID 88 (R): HA 4.058 4.058 4.140 -0.082 RESID 88 (R): C 179.306 179.306 178.411 0.895 RESID 88 (R): CA 59.434 59.434 58.990 0.444 RESID 88 (R): CB 30.288 30.288 30.491 -0.203 RESID 88 (R): H 7.975 7.975 7.732 0.243 RESID 89 (E): N 119.678 119.678 119.253 0.425 RESID 89 (E): HA 4.180 4.180 4.195 -0.015 RESID 89 (E): C 178.781 178.781 178.418 0.363 RESID 89 (E): CA 58.180 58.180 58.803 -0.623 RESID 89 (E): CB 29.526 29.526 29.687 -0.161 RESID 89 (E): H 7.729 7.729 7.649 0.080 RESID 90 (A): N 121.010 121.010 121.523 -0.513 RESID 90 (A): HA 3.918 3.918 4.162 -0.244 RESID 90 (A): C 177.601 177.601 178.852 -1.251 RESID 90 (A): CA 54.499 54.499 54.509 -0.010 RESID 90 (A): CB 18.320 18.320 18.436 -0.116 RESID 90 (A): H 8.294 8.294 7.980 0.314 RESID 91 (A): N 119.888 119.888 121.583 -1.695 RESID 91 (A): HA 4.167 4.167 4.090 0.077 RESID 91 (A): C 179.459 179.459 179.518 -0.059 RESID 91 (A): CA 54.453 54.453 54.865 -0.412 RESID 91 (A): CB 18.452 18.452 18.437 0.015 RESID 91 (A): H 7.809 7.809 7.566 0.243 RESID 92 (T): N 112.361 112.361 111.993 0.368 RESID 92 (T): HA 4.079 4.079 4.078 0.001 RESID 92 (T): C 175.581 175.581 176.743 -1.162 RESID 92 (T): CA 64.462 64.462 64.837 -0.375 RESID 92 (T): CB 69.311 69.311 68.641 0.669 RESID 92 (T): H 7.746 7.746 7.609 0.137 RESID 93 (A): N 124.435 124.435 124.991 -0.556 RESID 93 (A): HA 4.160 4.160 4.023 0.137 RESID 93 (A): C 178.916 178.916 179.074 -0.158 RESID 93 (A): CA 54.192 54.192 54.653 -0.461 RESID 93 (A): CB 19.195 19.195 18.224 0.971 RESID 93 (A): H 8.014 8.014 7.722 0.292 RESID 94 (T): N 111.825 111.825 110.303 1.522 RESID 94 (T): HA 4.081 4.081 4.134 -0.053 RESID 94 (T): C 175.073 175.073 175.882 -0.809 RESID 94 (T): CA 63.792 63.792 64.188 -0.396 RESID 94 (T): CB 69.500 69.500 68.741 0.759 RESID 94 (T): H 7.831 7.831 7.635 0.196 RESID 95 (L): N 122.996 122.996 120.270 2.726 RESID 95 (L): HA 4.220 4.220 4.419 -0.199 RESID 95 (L): C 177.650 177.650 177.510 0.140 RESID 95 (L): CA 56.214 56.214 56.097 0.117 RESID 95 (L): CB 42.163 42.163 42.157 0.006 RESID 95 (L): H 7.725 7.725 7.371 0.354 RESID 96 (R): N 119.935 119.935 117.464 2.471 RESID 96 (R): CA 56.498 56.498 57.078 -0.580 RESID 96 (R): CB 30.354 30.354 30.536 -0.182 RESID 96 (R): H 7.986 7.986 7.385 0.601 RESID 97 (R): HA 4.214 4.214 4.635 -0.421 RESID 97 (R): C 176.534 176.534 175.863 0.671 RESID 97 (R): CA 57.993 57.993 56.277 1.716 RESID 97 (R): CB 30.462 30.462 29.953 0.509 RESID 98 (H): N 120.885 120.885 115.762 5.123 RESID 98 (H): HA 4.531 4.531 4.564 -0.033 RESID 98 (H): C 175.616 175.616 174.590 1.026 RESID 98 (H): CA 56.712 56.712 56.096 0.616 RESID 98 (H): CB 30.436 30.436 30.931 -0.495 RESID 98 (H): H 7.985 7.985 8.228 -0.243 RESID 99 (E): N 121.579 121.579 119.644 1.935 RESID 99 (E): HA 4.170 4.170 4.622 -0.452 RESID 99 (E): C 176.359 176.359 176.226 0.133 RESID 99 (E): CA 57.113 57.113 55.197 1.916 RESID 99 (E): CB 30.204 30.204 31.595 -1.391 RESID 99 (E): H 8.333 8.333 8.198 0.135 RESID 100 (N): N 118.944 118.944 117.420 1.524 RESID 100 (N): HA 4.622 4.622 4.854 -0.232 RESID 100 (N): C 175.239 175.239 176.097 -0.858 RESID 100 (N): CA 53.455 53.455 53.798 -0.343 RESID 100 (N): CB 38.866 38.866 38.938 -0.071 RESID 100 (N): H 8.394 8.394 8.576 -0.182 RESID 101 (A): N 123.286 123.286 122.039 1.247 RESID 101 (A): HA 4.161 4.161 4.294 -0.133 RESID 101 (A): C 177.232 177.232 178.441 -1.209 RESID 101 (A): CA 53.210 53.210 54.042 -0.832 RESID 101 (A): CB 19.177 19.177 18.414 0.763 RESID 101 (A): H 8.063 8.063 8.205 -0.142 RESID 102 (H): N 116.894 116.894 117.939 -1.045 RESID 102 (H): HA 4.556 4.556 4.531 0.025 RESID 102 (H): C 178.255 178.255 176.970 1.285 RESID 102 (H): CA 58.376 58.376 59.297 -0.921 RESID 102 (H): CB 30.152 30.152 29.922 0.231 RESID 102 (H): H 8.200 8.200 8.160 0.040 RESID 103 (L): N 124.186 124.186 119.169 5.017 RESID 103 (L): HA 4.090 4.090 4.065 0.025 RESID 103 (L): CA 58.459 58.459 59.597 -1.138 RESID 103 (L): CB 41.211 41.211 39.778 1.433 RESID 103 (L): H 8.661 8.661 8.072 0.589 RESID 104 (P): HA 4.309 4.309 4.499 -0.190 RESID 104 (P): C 177.863 177.863 176.818 1.045 RESID 104 (P): CA 64.059 64.059 63.166 0.893 RESID 104 (P): CB 31.861 31.861 31.706 0.155 RESID 105 (G): N 108.757 108.757 107.567 1.190 RESID 105 (G): C 175.315 175.315 173.573 1.742 RESID 105 (G): CA 46.047 46.047 44.670 1.377 RESID 105 (G): H 8.699 8.699 7.712 0.987 RESID 106 (G): N 108.954 108.954 112.211 -3.257 RESID 106 (G): CA 46.566 46.566 46.145 0.421 RESID 106 (G): H 8.267 8.267 8.193 0.074 RESID 108 (L): HA 4.004 4.004 4.129 -0.125 RESID 108 (L): C 178.535 178.535 178.631 -0.096 RESID 108 (L): CA 57.940 57.940 57.890 0.050 RESID 108 (L): CB 42.040 42.040 40.717 1.323 RESID 109 (H): N 117.872 117.872 118.355 -0.483 RESID 109 (H): HA 4.074 4.074 4.300 -0.226 RESID 109 (H): C 178.079 178.079 176.655 1.424 RESID 109 (H): CA 60.604 60.604 59.743 0.861 RESID 109 (H): CB 30.100 30.100 29.307 0.793 RESID 109 (H): H 8.122 8.122 7.790 0.332 RESID 110 (A): N 122.573 122.573 121.816 0.757 RESID 110 (A): HA 4.144 4.144 4.297 -0.153 RESID 110 (A): C 179.952 179.952 179.418 0.534 RESID 110 (A): CA 54.979 54.979 54.830 0.149 RESID 110 (A): CB 17.982 17.982 18.614 -0.632 RESID 110 (A): H 7.850 7.850 7.951 -0.101 RESID 111 (R): N 119.357 119.357 118.208 1.149 RESID 111 (R): HA 3.888 3.888 3.851 0.037 RESID 111 (R): C 177.596 177.596 179.007 -1.411 RESID 111 (R): CA 58.417 58.417 58.521 -0.104 RESID 111 (R): CB 30.090 30.090 29.788 0.302 RESID 111 (R): H 7.904 7.904 7.451 0.453 RESID 112 (L): N 119.046 119.046 119.947 -0.901 RESID 112 (L): HA 4.013 4.013 3.891 0.122 RESID 112 (L): C 178.001 178.001 178.519 -0.518 RESID 112 (L): CA 58.597 58.597 58.671 -0.074 RESID 112 (L): CB 41.529 41.529 42.051 -0.522 RESID 112 (L): H 8.174 8.174 8.038 0.136 RESID 113 (A): N 119.436 119.436 118.650 0.786 RESID 113 (A): CA 55.060 55.060 54.694 0.366 RESID 113 (A): CB 17.887 17.887 18.792 -0.905 RESID 113 (A): H 7.676 7.676 8.177 -0.501 RESID 121 (R): HA 4.077 4.077 4.116 -0.039 RESID 121 (R): C 179.291 179.291 178.705 0.586 RESID 121 (R): CA 59.527 59.527 58.828 0.699 RESID 121 (R): CB 30.210 30.210 30.048 0.162 RESID 122 (L): N 121.026 121.026 119.687 1.339 RESID 122 (L): HA 3.966 3.966 4.080 -0.114 RESID 122 (L): C 179.517 179.517 179.120 0.397 RESID 122 (L): CA 58.000 58.000 57.718 0.282 RESID 122 (L): CB 42.883 42.883 41.864 1.019 RESID 122 (L): H 8.661 8.661 7.579 1.082 RESID 123 (L): N 119.671 119.671 118.431 1.240 RESID 123 (L): HA 3.901 3.901 4.057 -0.156 RESID 123 (L): C 179.233 179.233 178.660 0.573 RESID 123 (L): CA 58.229 58.229 57.227 1.002 RESID 123 (L): CB 42.000 42.000 41.791 0.209 RESID 123 (L): H 8.579 8.579 7.702 0.877 RESID 124 (A): N 121.750 121.750 122.513 -0.763 RESID 124 (A): HA 4.178 4.178 3.975 0.203 RESID 124 (A): C 181.255 181.255 179.642 1.613 RESID 124 (A): CA 55.338 55.338 55.013 0.325 RESID 124 (A): CB 17.837 17.837 18.015 -0.178 RESID 124 (A): H 7.780 7.780 7.435 0.345 RESID 125 (M): N 118.687 118.687 117.002 1.685 RESID 125 (M): HA 4.127 4.127 4.054 0.073 RESID 125 (M): C 178.615 178.615 178.673 -0.058 RESID 125 (M): CA 59.278 59.278 59.159 0.119 RESID 125 (M): CB 34.085 34.085 32.671 1.414 RESID 125 (M): H 8.104 8.104 7.699 0.405 RESID 126 (K): N 121.762 121.762 118.964 2.798 RESID 126 (K): HA 3.700 3.700 3.967 -0.267 RESID 126 (K): C 177.479 177.479 179.014 -1.535 RESID 126 (K): CA 60.775 60.775 59.412 1.363 RESID 126 (K): CB 32.952 32.952 32.074 0.878 RESID 126 (K): H 8.824 8.824 7.655 1.169 RESID 127 (N): N 117.520 117.520 118.219 -0.699 RESID 127 (N): CA 56.627 56.627 56.618 0.009 RESID 127 (N): CB 38.716 38.716 38.622 0.094 RESID 127 (N): H 8.578 8.578 7.969 0.609 RESID 130 (E): C 179.911 179.911 179.325 0.586 RESID 130 (E): CA 60.226 60.226 59.412 0.814 RESID 131 (Q): N 120.204 120.204 118.197 2.007 RESID 131 (Q): HA 4.075 4.075 4.100 -0.025 RESID 131 (Q): C 178.766 178.766 178.594 0.172 RESID 131 (Q): CA 59.058 59.058 58.685 0.373 RESID 131 (Q): CB 28.111 28.111 28.812 -0.701 RESID 131 (Q): H 7.990 7.990 7.664 0.326 RESID 132 (R): N 118.672 118.672 118.501 0.171 RESID 132 (R): CA 58.869 58.869 58.910 -0.041 RESID 132 (R): CB 30.943 30.943 30.472 0.471 RESID 132 (R): H 7.697 7.697 7.558 0.139 RESID 134 (A): HA 3.900 3.900 3.981 -0.081 RESID 134 (A): C 178.828 178.828 178.902 -0.074 RESID 134 (A): CA 54.432 54.432 54.794 -0.362 RESID 134 (A): CB 18.043 18.043 18.299 -0.256 RESID 135 (E): N 115.151 115.151 116.901 -1.750 RESID 135 (E): HA 4.027 4.027 4.161 -0.134 RESID 135 (E): C 177.360 177.360 178.175 -0.815 RESID 135 (E): CA 58.338 58.338 57.842 0.497 RESID 135 (E): CB 30.388 30.388 29.819 0.569 RESID 135 (E): H 7.148 7.148 8.027 -0.878 RESID 136 (R): N 116.876 116.876 119.179 -2.303 RESID 136 (R): HA 4.219 4.219 4.290 -0.071 RESID 136 (R): C 175.302 175.302 176.011 -0.709 RESID 136 (R): CA 56.057 56.057 56.628 -0.571 RESID 136 (R): CB 31.929 31.929 30.960 0.969 RESID 136 (R): H 7.712 7.712 7.803 -0.091 RESID 137 (H): N 120.683 120.683 117.306 3.377 RESID 137 (H): HA 3.452 3.452 4.269 -0.817 RESID 137 (H): C 174.329 174.329 173.411 0.918 RESID 137 (H): CA 55.542 55.542 57.554 -2.012 RESID 137 (H): CB 26.790 26.790 28.030 -1.240 RESID 137 (H): H 8.557 8.557 8.053 0.504 RESID 138 (D): N 121.628 121.628 124.566 -2.938 RESID 138 (D): HA 4.950 4.950 5.004 -0.054 RESID 138 (D): CA 52.035 52.035 51.932 0.103 RESID 138 (D): CB 43.368 43.368 43.692 -0.324 RESID 138 (D): H 7.174 7.174 8.229 -1.055 RESID 139 (P): HA 4.510 4.510 4.327 0.183 RESID 139 (P): C 179.265 179.265 177.622 1.643 RESID 139 (P): CA 64.951 64.951 64.051 0.900 RESID 139 (P): CB 32.417 32.417 31.962 0.455 RESID 140 (Q): N 118.823 118.823 119.367 -0.544 RESID 140 (Q): HA 4.088 4.088 4.002 0.086 RESID 140 (Q): C 179.061 179.061 177.662 1.399 RESID 140 (Q): CA 58.815 58.815 58.481 0.334 RESID 140 (Q): CB 27.887 27.887 27.882 0.005 RESID 140 (Q): H 8.669 8.669 7.912 0.757 RESID 141 (L): N 120.109 120.109 119.755 0.354 RESID 141 (L): HA 4.151 4.151 3.932 0.219 RESID 141 (L): C 178.743 178.743 178.565 0.178 RESID 141 (L): CA 57.359 57.359 57.586 -0.227 RESID 141 (L): CB 42.759 42.759 41.607 1.152 RESID 141 (L): H 7.661 7.661 7.578 0.083 RESID 142 (A): N 120.460 120.460 120.759 -0.299 RESID 142 (A): HA 3.613 3.613 4.061 -0.448 RESID 142 (A): C 180.268 180.268 179.725 0.543 RESID 142 (A): CA 55.433 55.433 54.617 0.816 RESID 142 (A): CB 17.591 17.591 18.505 -0.914 RESID 142 (A): H 7.437 7.437 7.426 0.011 RESID 143 (R): N 117.259 117.259 118.480 -1.221 RESID 143 (R): CA 59.331 59.331 59.646 -0.315 RESID 143 (R): H 7.534 7.534 7.699 -0.165 RESID 144 (E): C 179.443 179.443 179.103 0.340 RESID 144 (E): CA 59.745 59.745 59.133 0.612 RESID 144 (E): H 7.810 7.810 7.934 -0.124 RESID 145 (I): N 121.035 121.035 118.950 2.085 RESID 145 (I): HA 3.410 3.410 3.672 -0.262 RESID 145 (I): C 177.819 177.819 177.804 0.015 RESID 145 (I): CA 66.770 66.770 65.543 1.227 RESID 145 (I): CB 38.000 38.000 37.795 0.205 RESID 145 (I): H 8.316 8.316 8.629 -0.313 RESID 146 (T): N 116.220 116.220 115.794 0.426 RESID 146 (T): HA 3.983 3.983 3.975 0.008 RESID 146 (T): C 176.625 176.625 176.021 0.604 RESID 146 (T): CA 66.794 66.794 66.066 0.728 RESID 146 (T): CB 68.784 68.784 68.135 0.649 RESID 146 (T): H 7.952 7.952 7.559 0.393 RESID 147 (A): N 123.814 123.814 123.689 0.125 RESID 147 (A): CA 55.152 55.152 54.755 0.397 RESID 147 (A): CB 18.042 18.042 18.205 -0.163 RESID 147 (A): H 7.770 7.770 7.460 0.310 RESID 149 (D): HA 4.467 4.467 4.360 0.107 RESID 149 (D): C 179.324 179.324 178.266 1.058 RESID 149 (D): CA 56.626 56.626 58.054 -1.428 RESID 149 (D): CB 40.891 40.891 40.993 -0.102 RESID 150 (E): N 120.914 120.914 119.592 1.322 RESID 150 (E): HA 4.071 4.071 4.108 -0.037 RESID 150 (E): C 179.556 179.556 178.823 0.733 RESID 150 (E): CA 59.908 59.908 58.850 1.058 RESID 150 (E): CB 29.215 29.215 29.654 -0.438 RESID 150 (E): H 7.982 7.982 7.653 0.329 RESID 151 (R): N 119.607 119.607 119.081 0.526 RESID 151 (R): HA 3.935 3.935 4.137 -0.202 RESID 151 (R): C 179.660 179.660 178.890 0.770 RESID 151 (R): CA 59.742 59.742 58.206 1.536 RESID 151 (R): CB 30.972 30.972 29.980 0.992 RESID 151 (R): H 7.841 7.841 7.517 0.324 RESID 152 (L): N 123.664 123.664 119.940 3.724 RESID 152 (L): HA 3.856 3.856 4.173 -0.317 RESID 152 (L): C 178.669 178.669 177.913 0.756 RESID 152 (L): CA 58.514 58.514 58.618 -0.104 RESID 152 (L): CB 42.154 42.154 41.826 0.328 RESID 152 (L): H 8.990 8.990 7.872 1.118 RESID 153 (T): N 118.182 118.182 111.692 6.490 RESID 153 (T): HA 3.820 3.820 4.121 -0.301 RESID 153 (T): C 177.109 177.109 176.531 0.578 RESID 153 (T): CA 67.143 67.143 65.375 1.768 RESID 153 (T): CB 68.466 68.466 68.315 0.151 RESID 153 (T): H 8.466 8.466 7.645 0.821 RESID 154 (R): N 121.725 121.725 122.083 -0.358 RESID 154 (R): HA 4.039 4.039 4.168 -0.129 RESID 154 (R): C 178.900 178.900 178.116 0.784 RESID 154 (R): CA 59.984 59.984 59.048 0.936 RESID 154 (R): H 7.819 7.819 8.089 -0.270 RESID 155 (C): N 121.649 121.649 117.770 3.879 RESID 155 (C): HA 4.081 4.081 4.196 -0.115 RESID 155 (C): C 176.250 176.250 176.631 -0.381 RESID 155 (C): CA 62.185 62.185 63.078 -0.892 RESID 155 (C): CB 26.681 26.681 26.785 -0.104 RESID 155 (C): H 8.348 8.348 8.119 0.229 RESID 156 (R): N 119.140 119.140 119.642 -0.502 RESID 156 (R): HA 3.909 3.909 3.865 0.044 RESID 156 (R): C 179.713 179.713 178.826 0.887 RESID 156 (R): CA 60.642 60.642 59.340 1.302 RESID 156 (R): CB 29.554 29.554 29.484 0.070 RESID 156 (R): H 8.750 8.750 7.690 1.060 RESID 157 (T): N 118.686 118.686 115.245 3.441 RESID 157 (T): HA 4.212 4.212 4.067 0.145 RESID 157 (T): C 175.633 175.633 175.897 -0.264 RESID 157 (T): CA 66.644 66.644 65.886 0.758 RESID 157 (T): CB 68.616 68.616 68.144 0.472 RESID 157 (T): H 8.262 8.262 7.509 0.753 RESID 158 (A): N 125.837 125.837 124.367 1.470 RESID 158 (A): C 181.302 181.302 179.707 1.595 RESID 158 (A): CA 55.429 55.429 54.821 0.608 RESID 158 (A): CB 16.778 16.778 18.211 -1.433 RESID 158 (A): H 7.578 7.578 7.396 0.182 RESID 159 (I): N 122.301 122.301 119.088 3.213 RESID 159 (I): HA 3.384 3.384 3.688 -0.304 RESID 159 (I): C 176.987 176.987 178.498 -1.511 RESID 159 (I): CA 66.971 66.971 64.694 2.277 RESID 159 (I): H 8.488 8.488 8.290 0.198 RESID 160 (A): N 122.204 122.204 122.911 -0.707 RESID 160 (A): CA 55.284 55.284 54.811 0.473 RESID 160 (A): CB 17.952 17.952 18.488 -0.536 RESID 160 (A): H 7.918 7.918 7.911 0.007 RESID 164 (R): HA 4.101 4.101 4.299 -0.198 RESID 164 (R): C 178.642 178.642 178.561 0.081 RESID 164 (R): CA 58.824 58.824 59.161 -0.337 RESID 164 (R): CB 30.200 30.200 30.229 -0.029 RESID 164 (R): H 7.960 7.960 7.747 0.213 RESID 165 (A): N 122.080 122.080 122.110 -0.030 RESID 165 (A): HA 4.117 4.117 4.156 -0.039 RESID 165 (A): C 180.031 180.031 179.009 1.022 RESID 165 (A): CA 54.751 54.751 54.449 0.302 RESID 165 (A): CB 18.680 18.680 18.464 0.216 RESID 165 (A): H 7.642 7.642 7.537 0.105 RESID 166 (L): N 118.952 118.952 118.628 0.324 RESID 166 (L): CA 57.102 57.102 57.056 0.047 RESID 166 (L): CB 42.559 42.559 41.703 0.856 RESID 166 (L): H 7.997 7.997 7.673 0.324 RESID 167 (E): HA 4.037 4.037 3.953 0.084 RESID 167 (E): C 177.524 177.524 178.540 -1.016 RESID 167 (E): CA 58.378 58.378 59.608 -1.230 RESID 167 (E): CB 29.797 29.797 29.382 0.415 RESID 168 (R): N 117.043 117.043 116.491 0.552 RESID 168 (R): HA 4.228 4.228 4.240 -0.012 RESID 168 (R): C 176.836 176.836 176.377 0.459 RESID 168 (R): CA 57.002 57.002 56.092 0.910 RESID 168 (R): CB 30.553 30.553 30.480 0.073 RESID 168 (R): H 7.561 7.561 7.471 0.090 RESID 169 (I): N 118.035 118.035 121.919 -3.884 RESID 169 (I): HA 4.218 4.218 4.211 0.007 RESID 169 (I): C 176.330 176.330 175.353 0.977 RESID 169 (I): CA 61.797 61.797 60.750 1.047 RESID 169 (I): CB 38.625 38.625 37.722 0.903 RESID 169 (I): H 7.581 7.581 7.321 0.260 RESID 170 (T): N 116.777 116.777 118.749 -1.972 RESID 170 (T): HA 4.284 4.284 3.926 0.358 RESID 170 (T): C 173.561 173.561 174.837 -1.276 RESID 170 (T): CA 62.181 62.181 62.522 -0.341 RESID 170 (T): CB 69.953 69.953 67.499 2.454 RESID 170 (T): H 7.915 7.915 8.779 -0.864 N HA C CA CB H RESID 5 (L): -3.078 ----- ----- 1.203 -1.070 -0.773 RESID 6 (L): ----- ----- -0.616 -0.094 0.210 ----- RESID 7 (L): -1.763 -0.243 -1.278 0.532 1.284 -0.267 RESID 8 (Q): -0.589 -0.116 0.136 -0.564 -0.335 -0.851 RESID 9 (S): -2.751 -0.008 -3.022 -1.149 -0.053 0.401 RESID 10 (L): -0.642 ----- -1.291 0.314 -0.332 -0.254 RESID 11 (K): 1.189 -0.157 0.657 1.464 0.275 0.593 RESID 12 (T): -0.196 -0.062 0.731 -0.488 0.358 0.213 RESID 13 (R): 0.488 0.087 0.896 0.194 1.392 0.253 RESID 14 (V): 1.383 -0.112 0.098 1.288 -0.235 1.206 RESID 15 (A): 1.428 0.289 0.979 0.971 -0.567 0.320 RESID 16 (A): 0.523 -0.466 -1.231 0.420 -0.495 0.132 RESID 17 (L): 1.939 0.227 0.107 -0.011 0.576 0.518 RESID 18 (H): 0.371 0.001 0.957 1.506 -1.295 0.434 RESID 19 (T): 3.595 -0.204 -0.166 1.540 -0.384 -0.028 RESID 20 (L): 0.619 -0.295 -0.002 0.910 -0.024 -0.144 RESID 21 (I): 0.262 -0.519 0.263 1.385 -0.118 0.315 RESID 22 (G): -1.282 ----- ----- 1.518 ----- -0.680 RESID 23 (P): ----- 0.095 0.020 0.452 0.919 ----- RESID 24 (L): 1.195 -0.015 1.090 -0.451 0.952 0.121 RESID 25 (A): 0.334 -0.565 0.093 0.422 -0.277 0.261 RESID 26 (S): -0.861 -0.398 -0.131 0.022 -0.318 -0.231 RESID 27 (Q): 1.688 ----- ----- 1.532 -0.393 -0.008 RESID 30 (F): ----- -0.110 0.396 -1.477 0.690 ----- RESID 31 (S): 0.941 ----- ----- 1.754 -1.237 2.126 RESID 32 (P): ----- -0.203 -0.111 0.295 -0.166 ----- RESID 33 (R): -1.858 -0.149 1.113 -0.385 -0.700 -0.626 RESID 34 (F): 0.017 -0.006 0.248 -0.241 -0.160 -0.654 RESID 35 (D): 0.254 -0.343 -0.946 -0.788 -1.186 -1.166 RESID 36 (R): 0.537 -0.967 0.652 1.101 -0.406 -0.184 RESID 37 (Q): -1.486 -0.023 -0.548 -0.146 -0.944 0.086 RESID 38 (L): -0.256 -0.439 -2.003 0.092 -0.027 -0.702 RESID 39 (F): -2.132 -0.134 -0.238 -0.786 0.751 0.185 RESID 40 (A): 2.325 -0.366 4.285 1.576 0.260 2.691 RESID 41 (C): -1.183 -0.387 0.312 0.266 -1.710 0.832 RESID 42 (R): -2.429 0.028 0.952 -0.428 -0.622 -0.233 RESID 43 (G): -0.737 ----- 0.458 0.576 ----- -0.230 RESID 44 (A): -2.689 0.111 1.440 0.267 1.099 0.139 RESID 45 (R): -6.527 0.076 1.606 -1.506 -1.578 -0.098 RESID 46 (L): 1.529 -0.435 0.932 1.572 0.137 0.776 RESID 47 (G): -3.652 ----- 0.259 -0.122 ----- 0.659 RESID 48 (D): 1.204 -0.116 0.682 0.696 -0.773 -0.102 RESID 49 (Y): 0.858 -0.374 -0.466 -0.194 -0.810 0.039 RESID 50 (L): 0.465 -0.002 -1.084 0.474 -0.631 -0.482 RESID 51 (T): 1.501 -0.112 -0.632 0.411 -0.014 0.210 RESID 52 (E): 1.666 -0.075 0.294 1.339 -0.821 -0.394 RESID 53 (A): 0.258 0.099 -0.432 0.164 -1.373 0.397 RESID 54 (E): -2.099 -0.211 0.828 0.940 -0.866 0.115 RESID 55 (E): 3.403 -0.259 0.190 0.893 -0.488 0.703 RESID 56 (S): 2.535 -0.499 0.521 0.350 0.536 1.313 RESID 57 (L): 0.741 -0.162 -0.580 1.192 -0.559 0.442 RESID 58 (T): 6.974 0.171 1.083 0.751 -0.413 0.298 RESID 59 (H): 0.984 ----- ----- -1.175 -0.081 0.547 RESID 61 (E): ----- -0.267 -0.256 1.311 0.026 ----- RESID 62 (A): -1.239 0.059 -0.073 0.798 -0.686 0.274 RESID 63 (A): 0.262 0.128 0.512 0.968 -0.322 0.411 RESID 64 (V): 0.935 -0.089 2.178 -0.067 0.188 0.945 RESID 65 (N): 3.226 0.051 0.349 0.104 -0.143 0.293 RESID 66 (Q): 0.026 -0.037 -0.240 -0.579 -0.308 0.569 RESID 67 (G): 2.075 ----- 0.780 1.698 ----- 0.085 RESID 68 (D): -2.515 -0.088 0.010 -1.758 -1.425 -0.281 RESID 69 (A): -0.165 -0.265 1.430 1.156 -0.016 -0.528 RESID 70 (T): 0.600 -0.041 0.036 -0.084 -0.230 -0.032 RESID 71 (R): 2.373 -0.337 -0.469 -0.326 0.506 -0.349 RESID 72 (V): -1.806 -0.521 -0.901 1.705 0.670 0.604 RESID 73 (A): -4.189 -0.157 0.564 0.347 -0.287 -0.282 RESID 74 (W): -2.010 -0.075 1.763 1.463 0.155 -0.316 RESID 75 (L): -0.439 0.337 0.669 0.755 1.810 1.337 RESID 76 (A): 0.051 -0.061 0.204 0.649 0.171 0.894 RESID 77 (E): 0.510 -0.086 -0.065 0.194 -0.224 -0.509 RESID 78 (R): 1.209 -0.207 -0.288 -0.514 -0.469 0.137 RESID 79 (L): -0.348 0.232 0.121 -0.040 -0.492 0.496 RESID 80 (A): -0.668 -0.185 0.393 1.071 -0.325 0.393 RESID 81 (A): -1.125 -0.211 1.261 0.633 -0.337 -0.068 RESID 82 (Q): 2.230 -0.468 0.119 1.376 -0.587 0.619 RESID 83 (I): -2.334 -0.113 -0.228 0.328 0.459 1.245 RESID 84 (E): -0.286 -0.056 -0.178 0.266 0.111 0.203 RESID 85 (A): -1.167 -0.031 1.564 0.547 0.115 0.406 RESID 86 (L): 0.195 -0.072 -1.050 1.056 0.484 0.349 RESID 87 (Q): 2.018 -0.316 0.627 0.943 -0.199 1.108 RESID 88 (R): -0.896 -0.082 0.895 0.444 -0.203 0.243 RESID 89 (E): 0.425 -0.015 0.363 -0.623 -0.161 0.080 RESID 90 (A): -0.513 -0.244 -1.251 -0.010 -0.116 0.314 RESID 91 (A): -1.695 0.077 -0.059 -0.412 0.015 0.243 RESID 92 (T): 0.368 0.001 -1.162 -0.375 0.669 0.137 RESID 93 (A): -0.556 0.137 -0.158 -0.461 0.971 0.292 RESID 94 (T): 1.522 -0.053 -0.809 -0.396 0.759 0.196 RESID 95 (L): 2.726 -0.199 0.140 0.117 0.006 0.354 RESID 96 (R): 2.471 ----- ----- -0.580 -0.182 0.601 RESID 97 (R): ----- -0.421 0.671 1.716 0.509 ----- RESID 98 (H): 5.123 -0.033 1.026 0.616 -0.495 -0.243 RESID 99 (E): 1.935 -0.452 0.133 1.916 -1.391 0.135 RESID 100 (N): 1.524 -0.232 -0.858 -0.343 -0.071 -0.182 RESID 101 (A): 1.247 -0.133 -1.209 -0.832 0.763 -0.142 RESID 102 (H): -1.045 0.025 1.285 -0.921 0.231 0.040 RESID 103 (L): 5.017 0.025 ----- -1.138 1.433 0.589 RESID 104 (P): ----- -0.190 1.045 0.893 0.155 ----- RESID 105 (G): 1.190 ----- 1.742 1.377 ----- 0.987 RESID 106 (G): -3.257 ----- ----- 0.421 ----- 0.074 RESID 108 (L): ----- -0.125 -0.096 0.050 1.323 ----- RESID 109 (H): -0.483 -0.226 1.424 0.861 0.793 0.332 RESID 110 (A): 0.757 -0.153 0.534 0.149 -0.632 -0.101 RESID 111 (R): 1.149 0.037 -1.411 -0.104 0.302 0.453 RESID 112 (L): -0.901 0.122 -0.518 -0.074 -0.522 0.136 RESID 113 (A): 0.786 ----- ----- 0.366 -0.905 -0.501 RESID 121 (R): ----- -0.039 0.586 0.699 0.162 ----- RESID 122 (L): 1.339 -0.114 0.397 0.282 1.019 1.082 RESID 123 (L): 1.240 -0.156 0.573 1.002 0.209 0.877 RESID 124 (A): -0.763 0.203 1.613 0.325 -0.178 0.345 RESID 125 (M): 1.685 0.073 -0.058 0.119 1.414 0.405 RESID 126 (K): 2.798 -0.267 -1.535 1.363 0.878 1.169 RESID 127 (N): -0.699 ----- ----- 0.009 0.094 0.609 RESID 130 (E): ----- ----- 0.586 0.814 ----- ----- RESID 131 (Q): 2.007 -0.025 0.172 0.373 -0.701 0.326 RESID 132 (R): 0.171 ----- ----- -0.041 0.471 0.139 RESID 134 (A): ----- -0.081 -0.074 -0.362 -0.256 ----- RESID 135 (E): -1.750 -0.134 -0.815 0.497 0.569 -0.878 RESID 136 (R): -2.303 -0.071 -0.709 -0.571 0.969 -0.091 RESID 137 (H): 3.377 -0.817 0.918 -2.012 -1.240 0.504 RESID 138 (D): -2.938 -0.054 ----- 0.103 -0.324 -1.055 RESID 139 (P): ----- 0.183 1.643 0.900 0.455 ----- RESID 140 (Q): -0.544 0.086 1.399 0.334 0.005 0.757 RESID 141 (L): 0.354 0.219 0.178 -0.227 1.152 0.083 RESID 142 (A): -0.299 -0.448 0.543 0.816 -0.914 0.011 RESID 143 (R): -1.221 ----- ----- -0.315 ----- -0.165 RESID 144 (E): ----- ----- 0.340 0.612 ----- -0.124 RESID 145 (I): 2.085 -0.262 0.015 1.227 0.205 -0.313 RESID 146 (T): 0.426 0.008 0.604 0.728 0.649 0.393 RESID 147 (A): 0.125 ----- ----- 0.397 -0.163 0.310 RESID 149 (D): ----- 0.107 1.058 -1.428 -0.102 ----- RESID 150 (E): 1.322 -0.037 0.733 1.058 -0.438 0.329 RESID 151 (R): 0.526 -0.202 0.770 1.536 0.992 0.324 RESID 152 (L): 3.724 -0.317 0.756 -0.104 0.328 1.118 RESID 153 (T): 6.490 -0.301 0.578 1.768 0.151 0.821 RESID 154 (R): -0.358 -0.129 0.784 0.936 ----- -0.270 RESID 155 (C): 3.879 -0.115 -0.381 -0.892 -0.104 0.229 RESID 156 (R): -0.502 0.044 0.887 1.302 0.070 1.060 RESID 157 (T): 3.441 0.145 -0.264 0.758 0.472 0.753 RESID 158 (A): 1.470 ----- 1.595 0.608 -1.433 0.182 RESID 159 (I): 3.213 -0.304 -1.511 2.277 ----- 0.198 RESID 160 (A): -0.707 ----- ----- 0.473 -0.536 0.007 RESID 164 (R): ----- -0.198 0.081 -0.337 -0.029 0.213 RESID 165 (A): -0.030 -0.039 1.022 0.302 0.216 0.105 RESID 166 (L): 0.324 ----- ----- 0.047 0.856 0.324 RESID 167 (E): ----- 0.084 -1.016 -1.230 0.415 ----- RESID 168 (R): 0.552 -0.012 0.459 0.910 0.073 0.090 RESID 169 (I): -3.884 0.007 0.977 1.047 0.903 0.260 RESID 170 (T): -1.972 0.358 -1.276 -0.341 2.454 -0.864 DATA CS_STAT_INFO N RMS: 2.066 ppm Count: 132 Average Difference: -0.317 +/- 2.049 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 136 Average Difference: 0.108 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 133 Average Difference: -0.237 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 149 Average Difference: -0.365 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.716 ppm Count: 138 Average Difference: 0.013 +/- 0.719 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 134 Average Difference: -0.220 +/- 0.566 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.380 -0.028 RESID 4 (P): C 177.939 177.939 178.242 -0.303 RESID 4 (P): CA 64.407 64.407 64.297 0.110 RESID 4 (P): CB 31.729 31.729 31.907 -0.178 RESID 5 (L): N 121.414 121.414 117.400 4.014 RESID 5 (L): CA 56.929 56.929 56.903 0.026 RESID 5 (L): CB 41.653 41.653 41.993 -0.340 RESID 5 (L): H 7.873 7.873 7.916 -0.043 RESID 6 (L): C 178.392 178.392 178.581 -0.189 RESID 6 (L): CA 57.486 57.486 57.393 0.093 RESID 6 (L): CB 42.246 42.246 42.057 0.188 RESID 7 (L): N 118.853 118.853 119.087 -0.234 RESID 7 (L): HA 3.943 3.943 3.966 -0.023 RESID 7 (L): C 178.010 178.010 178.420 -0.410 RESID 7 (L): CA 58.239 58.239 57.630 0.609 RESID 7 (L): CB 41.849 41.849 41.960 -0.111 RESID 7 (L): H 7.899 7.899 7.782 0.117 RESID 8 (Q): N 117.538 117.538 118.674 -1.136 RESID 8 (Q): HA 3.942 3.942 4.068 -0.126 RESID 8 (Q): C 178.603 178.603 178.175 0.428 RESID 8 (Q): CA 59.298 59.298 59.651 -0.353 RESID 8 (Q): CB 28.369 28.369 28.684 -0.315 RESID 8 (Q): H 8.011 8.011 8.142 -0.131 RESID 9 (S): N 114.297 114.297 116.700 -2.403 RESID 9 (S): HA 4.232 4.232 4.260 -0.028 RESID 9 (S): C 173.615 173.615 176.754 -3.139 RESID 9 (S): CA 61.259 61.259 62.330 -1.071 RESID 9 (S): CB 62.889 62.889 62.914 -0.025 RESID 9 (S): H 8.100 8.100 7.635 0.465 RESID 10 (L): N 121.752 121.752 122.396 -0.644 RESID 10 (L): C 177.475 177.475 178.816 -1.341 RESID 10 (L): CA 58.483 58.483 58.221 0.262 RESID 10 (L): CB 41.438 41.438 41.808 -0.370 RESID 10 (L): H 7.996 7.996 7.949 0.047 RESID 11 (K): N 119.475 119.475 118.253 1.222 RESID 11 (K): HA 3.913 3.913 4.099 -0.186 RESID 11 (K): C 179.915 179.915 179.280 0.635 RESID 11 (K): CA 60.776 60.776 59.281 1.495 RESID 11 (K): CB 32.481 32.481 32.117 0.364 RESID 11 (K): H 8.621 8.621 8.086 0.535 RESID 12 (T): N 115.770 115.770 115.352 0.418 RESID 12 (T): HA 3.981 3.981 4.149 -0.168 RESID 12 (T): C 177.131 177.131 176.601 0.530 RESID 12 (T): CA 66.418 66.418 65.991 0.427 RESID 12 (T): CB 68.863 68.863 68.250 0.613 RESID 12 (T): H 8.068 8.068 7.927 0.141 RESID 13 (R): N 122.076 122.076 121.314 0.762 RESID 13 (R): HA 4.128 4.128 4.097 0.031 RESID 13 (R): C 179.627 179.627 178.874 0.753 RESID 13 (R): CA 59.681 59.681 59.382 0.299 RESID 13 (R): CB 31.366 31.366 29.975 1.391 RESID 13 (R): H 7.998 7.998 7.749 0.249 RESID 14 (V): N 120.800 120.800 119.796 1.004 RESID 14 (V): HA 3.579 3.579 3.892 -0.313 RESID 14 (V): C 177.399 177.399 177.761 -0.362 RESID 14 (V): CA 67.328 67.328 65.106 2.222 RESID 14 (V): CB 31.290 31.290 31.202 0.088 RESID 14 (V): H 8.534 8.534 7.439 1.095 RESID 15 (A): N 122.924 122.924 122.030 0.894 RESID 15 (A): HA 4.191 4.191 4.106 0.085 RESID 15 (A): C 179.766 179.766 179.246 0.520 RESID 15 (A): CA 55.406 55.406 54.807 0.599 RESID 15 (A): CB 17.798 17.798 18.204 -0.406 RESID 15 (A): H 7.970 7.970 7.875 0.095 RESID 16 (A): N 121.404 121.404 121.920 -0.516 RESID 16 (A): HA 3.910 3.910 4.404 -0.494 RESID 16 (A): C 177.533 177.533 179.784 -2.251 RESID 16 (A): CA 54.718 54.718 54.563 0.154 RESID 16 (A): CB 18.066 18.066 18.525 -0.459 RESID 16 (A): H 8.038 8.038 8.058 -0.020 RESID 17 (L): N 120.033 120.033 118.918 1.115 RESID 17 (L): HA 4.064 4.064 3.935 0.129 RESID 17 (L): C 178.705 178.705 178.556 0.149 RESID 17 (L): CA 57.493 57.493 57.577 -0.084 RESID 17 (L): CB 42.607 42.607 42.049 0.558 RESID 17 (L): H 7.951 7.951 7.672 0.279 RESID 18 (H): N 118.009 118.009 118.387 -0.378 RESID 18 (H): HA 4.014 4.014 4.119 -0.105 RESID 18 (H): C 177.934 177.934 176.887 1.047 RESID 18 (H): CA 60.325 60.325 60.244 0.081 RESID 18 (H): CB 28.703 28.703 30.010 -1.307 RESID 18 (H): H 8.339 8.339 8.220 0.119 RESID 19 (T): N 114.200 114.200 112.401 1.799 RESID 19 (T): HA 4.032 4.032 3.951 0.081 RESID 19 (T): C 175.507 175.507 177.073 -1.566 RESID 19 (T): CA 65.558 65.558 65.258 0.300 RESID 19 (T): CB 68.853 68.853 68.685 0.168 RESID 19 (T): H 7.667 7.667 7.635 0.032 RESID 20 (L): N 121.500 121.500 122.306 -0.806 RESID 20 (L): HA 4.135 4.135 4.221 -0.086 RESID 20 (L): C 177.597 177.597 177.260 0.337 RESID 20 (L): CA 57.326 57.326 56.548 0.778 RESID 20 (L): CB 43.485 43.485 41.603 1.882 RESID 20 (L): H 7.550 7.550 7.420 0.130 RESID 21 (I): N 114.410 114.410 115.222 -0.812 RESID 21 (I): HA 3.837 3.837 3.883 -0.046 RESID 21 (I): C 176.555 176.555 175.844 0.711 RESID 21 (I): CA 61.401 61.401 60.147 1.254 RESID 21 (I): CB 36.924 36.924 36.725 0.199 RESID 21 (I): H 8.381 8.381 7.415 0.966 RESID 22 (G): N 108.631 108.631 110.274 -1.643 RESID 22 (G): CA 48.174 48.174 46.748 1.426 RESID 22 (G): H 7.671 7.671 7.393 0.279 RESID 23 (P): HA 4.427 4.427 4.222 0.205 RESID 23 (P): C 177.167 177.167 177.370 -0.203 RESID 23 (P): CA 64.692 64.692 64.324 0.368 RESID 23 (P): CB 32.179 32.179 31.424 0.755 RESID 24 (L): N 117.331 117.331 116.864 0.467 RESID 24 (L): HA 4.428 4.428 4.723 -0.295 RESID 24 (L): C 178.065 178.065 177.619 0.446 RESID 24 (L): CA 54.289 54.289 54.907 -0.618 RESID 24 (L): CB 42.787 42.787 41.883 0.904 RESID 24 (L): H 7.894 7.894 7.649 0.245 RESID 25 (A): N 121.648 121.648 121.504 0.144 RESID 25 (A): HA 3.642 3.642 3.913 -0.271 RESID 25 (A): C 178.615 178.615 178.641 -0.026 RESID 25 (A): CA 55.294 55.294 55.207 0.087 RESID 25 (A): CB 19.113 19.113 18.370 0.743 RESID 25 (A): H 7.586 7.586 7.298 0.288 RESID 26 (S): N 109.404 109.404 110.708 -1.304 RESID 26 (S): HA 4.204 4.204 4.595 -0.391 RESID 26 (S): C 174.433 174.433 174.660 -0.227 RESID 26 (S): CA 58.969 58.969 59.289 -0.320 RESID 26 (S): CB 63.568 63.568 63.814 -0.246 RESID 26 (S): H 8.090 8.090 8.295 -0.205 RESID 27 (Q): N 122.159 122.159 120.814 1.345 RESID 27 (Q): CA 57.101 57.101 54.922 2.179 RESID 27 (Q): CB 29.625 29.625 30.732 -1.107 RESID 27 (Q): H 7.889 7.889 7.756 0.133 RESID 30 (F): HA 4.581 4.581 4.909 -0.328 RESID 30 (F): C 175.397 175.397 174.854 0.543 RESID 30 (F): CA 55.975 55.975 58.134 -2.159 RESID 30 (F): CB 41.477 41.477 39.798 1.679 RESID 31 (S): N 122.483 122.483 122.520 -0.037 RESID 31 (S): CA 58.044 58.044 55.545 2.499 RESID 31 (S): CB 62.334 62.334 64.590 -2.256 RESID 31 (S): H 10.332 10.332 8.463 1.869 RESID 32 (P): HA 4.427 4.427 4.587 -0.160 RESID 32 (P): C 177.165 177.165 177.253 -0.088 RESID 32 (P): CA 64.391 64.391 63.881 0.510 RESID 32 (P): CB 32.073 32.073 32.230 -0.157 RESID 33 (R): N 114.830 114.830 118.268 -3.438 RESID 33 (R): HA 4.298 4.298 4.466 -0.168 RESID 33 (R): C 175.978 175.978 174.898 1.080 RESID 33 (R): CA 55.219 55.219 55.072 0.147 RESID 33 (R): CB 30.192 30.192 30.382 -0.190 RESID 33 (R): H 7.627 7.627 7.861 -0.234 RESID 34 (F): N 121.713 121.713 121.796 -0.083 RESID 34 (F): HA 4.373 4.373 4.387 -0.014 RESID 34 (F): C 175.522 175.522 175.013 0.509 RESID 34 (F): CA 58.188 58.188 57.857 0.331 RESID 34 (F): CB 39.252 39.252 39.191 0.062 RESID 34 (F): H 7.435 7.435 7.894 -0.459 RESID 35 (D): N 128.517 128.517 128.510 0.007 RESID 35 (D): HA 4.542 4.542 4.945 -0.403 RESID 35 (D): C 175.542 175.542 176.546 -1.004 RESID 35 (D): CA 53.301 53.301 53.828 -0.527 RESID 35 (D): CB 39.897 39.897 41.926 -2.029 RESID 35 (D): H 7.716 7.716 8.749 -1.033 RESID 36 (R): N 123.319 123.319 122.390 0.929 RESID 36 (R): HA 3.591 3.591 4.497 -0.906 RESID 36 (R): C 177.713 177.713 177.908 -0.195 RESID 36 (R): CA 58.393 58.393 57.372 1.021 RESID 36 (R): CB 30.127 30.127 30.468 -0.341 RESID 36 (R): H 7.986 7.986 8.813 -0.827 RESID 37 (Q): N 115.995 115.995 118.560 -2.565 RESID 37 (Q): HA 4.216 4.216 4.228 -0.012 RESID 37 (Q): C 176.758 176.758 177.053 -0.295 RESID 37 (Q): CA 57.449 57.449 57.803 -0.354 RESID 37 (Q): CB 27.855 27.855 28.515 -0.660 RESID 37 (Q): H 8.404 8.404 8.359 0.045 RESID 38 (L): N 118.578 118.578 120.087 -1.509 RESID 38 (L): HA 3.877 3.877 4.273 -0.396 RESID 38 (L): C 174.588 174.588 176.237 -1.649 RESID 38 (L): CA 55.229 55.229 55.068 0.161 RESID 38 (L): CB 42.962 42.962 42.829 0.133 RESID 38 (L): H 7.200 7.200 7.768 -0.568 RESID 39 (F): N 116.297 116.297 118.550 -2.253 RESID 39 (F): HA 4.654 4.654 4.747 -0.093 RESID 39 (F): C 174.819 174.819 174.807 0.012 RESID 39 (F): CA 56.468 56.468 56.635 -0.167 RESID 39 (F): CB 42.167 42.167 42.135 0.032 RESID 39 (F): H 7.643 7.643 7.413 0.230 RESID 40 (A): N 129.265 129.265 126.637 2.628 RESID 40 (A): HA 4.362 4.362 4.608 -0.246 RESID 40 (A): C 179.902 179.902 176.567 3.335 RESID 40 (A): CA 53.050 53.050 51.276 1.774 RESID 40 (A): CB 19.621 19.621 19.392 0.229 RESID 40 (A): H 11.522 11.522 8.517 3.005 RESID 41 (C): N 119.133 119.133 122.032 -2.899 RESID 41 (C): HA 4.157 4.157 4.052 0.105 RESID 41 (C): C 174.235 174.235 174.963 -0.728 RESID 41 (C): CA 58.841 58.841 58.707 0.134 RESID 41 (C): CB 28.192 28.192 28.558 -0.366 RESID 41 (C): H 9.485 9.485 8.877 0.608 RESID 42 (R): N 122.708 122.708 122.785 -0.077 RESID 42 (R): HA 4.452 4.452 3.861 0.591 RESID 42 (R): C 177.110 177.110 177.703 -0.593 RESID 42 (R): CA 55.230 55.230 56.887 -1.657 RESID 42 (R): CB 29.559 29.559 30.785 -1.226 RESID 42 (R): H 8.436 8.436 8.447 -0.011 RESID 43 (G): N 108.436 108.436 107.563 0.873 RESID 43 (G): C 173.531 173.531 174.457 -0.926 RESID 43 (G): CA 45.512 45.512 45.486 0.026 RESID 43 (G): H 7.740 7.740 8.209 -0.469 RESID 44 (A): N 122.462 122.462 118.835 3.627 RESID 44 (A): HA 4.518 4.518 3.949 0.569 RESID 44 (A): C 176.735 176.735 175.954 0.781 RESID 44 (A): CA 52.442 52.442 52.999 -0.557 RESID 44 (A): CB 20.752 20.752 17.964 2.788 RESID 44 (A): H 8.401 8.401 8.397 0.004 RESID 45 (R): N 114.663 114.663 115.886 -1.223 RESID 45 (R): HA 4.981 4.981 4.669 0.312 RESID 45 (R): C 177.959 177.959 175.742 2.217 RESID 45 (R): CA 53.884 53.884 55.414 -1.530 RESID 45 (R): CB 32.076 32.076 33.240 -1.164 RESID 45 (R): H 8.016 8.016 7.381 0.635 RESID 46 (L): N 124.360 124.360 123.772 0.588 RESID 46 (L): HA 4.051 4.051 4.241 -0.190 RESID 46 (L): C 179.163 179.163 178.458 0.705 RESID 46 (L): CA 58.823 58.823 57.161 1.662 RESID 46 (L): CB 41.630 41.630 42.089 -0.459 RESID 46 (L): H 8.934 8.934 8.791 0.143 RESID 47 (G): N 103.202 103.202 105.956 -2.754 RESID 47 (G): C 175.652 175.652 175.839 -0.187 RESID 47 (G): CA 46.941 46.941 47.083 -0.142 RESID 47 (G): H 9.370 9.370 8.529 0.841 RESID 48 (D): N 121.215 121.215 120.825 0.390 RESID 48 (D): HA 4.353 4.353 4.516 -0.163 RESID 48 (D): C 178.160 178.160 177.727 0.433 RESID 48 (D): CA 57.534 57.534 57.526 0.008 RESID 48 (D): CB 40.579 40.579 41.115 -0.536 RESID 48 (D): H 7.664 7.664 7.875 -0.211 RESID 49 (Y): N 120.041 120.041 119.541 0.500 RESID 49 (Y): HA 3.953 3.953 4.377 -0.424 RESID 49 (Y): C 177.558 177.558 177.723 -0.165 RESID 49 (Y): CA 60.713 60.713 61.202 -0.489 RESID 49 (Y): CB 37.613 37.613 38.783 -1.170 RESID 49 (Y): H 7.226 7.226 7.355 -0.129 RESID 50 (L): N 120.180 120.180 119.516 0.664 RESID 50 (L): HA 4.077 4.077 4.268 -0.191 RESID 50 (L): C 177.830 177.830 179.234 -1.404 RESID 50 (L): CA 58.139 58.139 57.239 0.900 RESID 50 (L): CB 41.229 41.229 40.933 0.296 RESID 50 (L): H 7.456 7.456 8.208 -0.752 RESID 51 (T): N 115.985 115.985 115.361 0.624 RESID 51 (T): HA 3.961 3.961 4.090 -0.129 RESID 51 (T): C 176.085 176.085 176.581 -0.496 RESID 51 (T): CA 66.997 66.997 67.127 -0.130 RESID 51 (T): CB 68.571 68.571 68.704 -0.133 RESID 51 (T): H 8.048 8.048 7.783 0.265 RESID 52 (E): N 121.979 121.979 119.931 2.048 RESID 52 (E): HA 4.183 4.183 4.200 -0.017 RESID 52 (E): C 178.558 178.558 178.323 0.235 RESID 52 (E): CA 60.443 60.443 58.910 1.533 RESID 52 (E): CB 28.770 28.770 29.577 -0.807 RESID 52 (E): H 7.467 7.467 7.832 -0.365 RESID 53 (A): N 123.055 123.055 122.058 0.997 RESID 53 (A): HA 4.332 4.332 4.191 0.141 RESID 53 (A): C 179.511 179.511 179.681 -0.170 RESID 53 (A): CA 55.429 55.429 54.986 0.443 RESID 53 (A): CB 17.029 17.029 18.243 -1.214 RESID 53 (A): H 8.063 8.063 7.678 0.385 RESID 54 (E): N 116.721 116.721 118.793 -2.072 RESID 54 (E): HA 3.898 3.898 4.087 -0.189 RESID 54 (E): C 180.024 180.024 178.836 1.188 RESID 54 (E): CA 60.324 60.324 59.697 0.627 RESID 54 (E): CB 28.967 28.967 29.766 -0.799 RESID 54 (E): H 8.396 8.396 8.103 0.293 RESID 55 (E): N 122.383 122.383 118.908 3.475 RESID 55 (E): HA 4.024 4.024 4.287 -0.263 RESID 55 (E): C 179.390 179.390 179.294 0.096 RESID 55 (E): CA 59.609 59.609 58.678 0.931 RESID 55 (E): CB 29.203 29.203 29.605 -0.402 RESID 55 (E): H 8.509 8.509 7.771 0.738 RESID 56 (S): N 118.392 118.392 115.502 2.890 RESID 56 (S): HA 3.806 3.806 4.240 -0.434 RESID 56 (S): C 176.327 176.327 176.004 0.323 RESID 56 (S): CA 62.239 62.239 61.048 1.191 RESID 56 (S): CB 63.549 63.549 62.932 0.617 RESID 56 (S): H 8.920 8.920 7.632 1.288 RESID 57 (L): N 122.726 122.726 122.036 0.690 RESID 57 (L): HA 4.069 4.069 4.146 -0.077 RESID 57 (L): C 178.015 178.015 177.971 0.044 RESID 57 (L): CA 58.403 58.403 57.577 0.826 RESID 57 (L): CB 40.841 40.841 42.248 -1.407 RESID 57 (L): H 7.990 7.990 7.433 0.557 RESID 58 (T): N 117.384 117.384 110.585 6.799 RESID 58 (T): HA 4.237 4.237 4.241 -0.004 RESID 58 (T): C 177.853 177.853 176.781 1.072 RESID 58 (T): CA 66.700 66.700 65.736 0.964 RESID 58 (T): CB 68.472 68.472 68.752 -0.281 RESID 58 (T): H 8.036 8.036 7.684 0.352 RESID 59 (H): N 121.598 121.598 120.502 1.096 RESID 59 (H): CA 58.257 58.257 59.271 -1.014 RESID 59 (H): CB 30.241 30.241 30.256 -0.015 RESID 59 (H): H 8.306 8.306 7.751 0.555 RESID 61 (E): HA 3.731 3.731 3.875 -0.144 RESID 61 (E): C 178.397 178.397 178.596 -0.199 RESID 61 (E): CA 60.559 60.559 59.429 1.129 RESID 61 (E): CB 29.474 29.474 29.406 0.068 RESID 62 (A): N 120.523 120.523 121.649 -1.126 RESID 62 (A): HA 4.206 4.206 4.113 0.093 RESID 62 (A): C 178.841 178.841 179.102 -0.261 RESID 62 (A): CA 55.461 55.461 54.668 0.793 RESID 62 (A): CB 17.776 17.776 18.463 -0.687 RESID 62 (A): H 7.727 7.727 7.372 0.355 RESID 63 (A): N 120.024 120.024 119.778 0.246 RESID 63 (A): HA 4.182 4.182 3.997 0.185 RESID 63 (A): C 179.925 179.925 179.334 0.591 RESID 63 (A): CA 55.331 55.331 54.599 0.732 RESID 63 (A): CB 18.250 18.250 18.434 -0.184 RESID 63 (A): H 7.834 7.834 7.422 0.412 RESID 64 (V): N 119.517 119.517 117.853 1.664 RESID 64 (V): HA 3.517 3.517 3.641 -0.124 RESID 64 (V): C 179.711 179.711 177.554 2.157 RESID 64 (V): CA 66.214 66.214 66.331 -0.117 RESID 64 (V): CB 31.623 31.623 31.395 0.228 RESID 64 (V): H 8.505 8.505 7.546 0.959 RESID 65 (N): N 119.510 119.510 116.714 2.796 RESID 65 (N): HA 4.443 4.443 4.760 -0.317 RESID 65 (N): C 177.042 177.042 177.380 -0.338 RESID 65 (N): CA 55.956 55.956 55.424 0.532 RESID 65 (N): CB 38.308 38.308 38.411 -0.103 RESID 65 (N): H 8.104 8.104 7.685 0.419 RESID 66 (Q): N 116.880 116.880 117.763 -0.883 RESID 66 (Q): HA 4.247 4.247 4.306 -0.059 RESID 66 (Q): C 176.836 176.836 176.907 -0.071 RESID 66 (Q): CA 56.373 56.373 57.016 -0.643 RESID 66 (Q): CB 29.380 29.380 29.723 -0.343 RESID 66 (Q): H 7.936 7.936 7.837 0.099 RESID 67 (G): N 108.555 108.555 107.780 0.775 RESID 67 (G): C 174.530 174.530 173.753 0.777 RESID 67 (G): CA 46.264 46.264 44.495 1.769 RESID 67 (G): H 7.878 7.878 7.767 0.111 RESID 68 (D): N 119.205 119.205 122.299 -3.094 RESID 68 (D): HA 4.768 4.768 4.822 -0.054 RESID 68 (D): C 175.429 175.429 175.755 -0.326 RESID 68 (D): CA 52.329 52.329 53.588 -1.259 RESID 68 (D): CB 40.169 40.169 41.740 -1.571 RESID 68 (D): H 7.719 7.719 7.723 -0.004 RESID 69 (A): N 127.348 127.348 128.380 -1.032 RESID 69 (A): HA 3.926 3.926 4.205 -0.279 RESID 69 (A): C 180.433 180.433 178.992 1.441 RESID 69 (A): CA 55.674 55.674 54.633 1.041 RESID 69 (A): CB 19.046 19.046 18.947 0.099 RESID 69 (A): H 8.192 8.192 8.771 -0.579 RESID 70 (T): N 114.481 114.481 114.507 -0.026 RESID 70 (T): HA 4.002 4.002 4.129 -0.127 RESID 70 (T): C 176.469 176.469 176.724 -0.255 RESID 70 (T): CA 66.005 66.005 66.027 -0.022 RESID 70 (T): CB 68.600 68.600 68.700 -0.100 RESID 70 (T): H 8.411 8.411 8.451 -0.040 RESID 71 (R): N 123.465 123.465 121.069 2.396 RESID 71 (R): HA 4.146 4.146 4.491 -0.345 RESID 71 (R): C 178.134 178.134 178.633 -0.499 RESID 71 (R): CA 58.685 58.685 59.051 -0.366 RESID 71 (R): CB 30.608 30.608 29.983 0.625 RESID 71 (R): H 7.479 7.479 7.902 -0.423 RESID 72 (V): N 118.464 118.464 120.438 -1.974 RESID 72 (V): HA 3.317 3.317 3.847 -0.530 RESID 72 (V): C 176.705 176.705 177.586 -0.881 RESID 72 (V): CA 67.074 67.074 65.564 1.510 RESID 72 (V): CB 31.990 31.990 31.329 0.661 RESID 72 (V): H 8.226 8.226 7.673 0.553 RESID 73 (A): N 118.705 118.705 122.913 -4.208 RESID 73 (A): HA 4.004 4.004 4.162 -0.158 RESID 73 (A): C 180.225 180.225 179.649 0.576 RESID 73 (A): CA 55.396 55.396 55.080 0.316 RESID 73 (A): CB 18.051 18.051 18.337 -0.286 RESID 73 (A): H 7.569 7.569 7.801 -0.232 RESID 74 (W): N 117.992 117.992 120.375 -2.383 RESID 74 (W): HA 4.290 4.290 4.343 -0.053 RESID 74 (W): C 179.152 179.152 177.499 1.653 RESID 74 (W): CA 61.147 61.147 59.707 1.440 RESID 74 (W): CB 29.408 29.408 29.378 0.030 RESID 74 (W): H 7.698 7.698 7.993 -0.295 RESID 75 (L): N 120.018 120.018 121.310 -1.292 RESID 75 (L): HA 3.802 3.802 3.438 0.364 RESID 75 (L): C 179.167 179.167 178.493 0.674 RESID 75 (L): CA 57.770 57.770 57.654 0.116 RESID 75 (L): CB 43.478 43.478 41.796 1.682 RESID 75 (L): H 8.701 8.701 7.644 1.057 RESID 76 (A): N 121.674 121.674 121.025 0.649 RESID 76 (A): HA 3.849 3.849 3.901 -0.052 RESID 76 (A): C 179.966 179.966 179.584 0.382 RESID 76 (A): CA 55.837 55.837 55.013 0.824 RESID 76 (A): CB 18.139 18.139 18.147 -0.008 RESID 76 (A): H 8.918 8.918 7.936 0.982 RESID 77 (E): N 118.509 118.509 118.171 0.338 RESID 77 (E): HA 3.909 3.909 3.983 -0.074 RESID 77 (E): C 178.967 178.967 179.054 -0.087 RESID 77 (E): CA 59.363 59.363 59.215 0.148 RESID 77 (E): CB 29.436 29.436 29.626 -0.190 RESID 77 (E): H 7.495 7.495 8.031 -0.536 RESID 78 (R): N 121.040 121.040 119.620 1.420 RESID 78 (R): HA 3.796 3.796 3.997 -0.201 RESID 78 (R): C 178.108 178.108 178.314 -0.206 RESID 78 (R): CA 58.581 58.581 58.981 -0.400 RESID 78 (R): CB 29.491 29.491 29.980 -0.489 RESID 78 (R): H 7.709 7.709 7.618 0.091 RESID 79 (L): N 119.560 119.560 119.944 -0.384 RESID 79 (L): HA 4.253 4.253 4.054 0.199 RESID 79 (L): C 178.451 178.451 178.341 0.110 RESID 79 (L): CA 57.432 57.432 57.735 -0.303 RESID 79 (L): CB 41.446 41.446 41.987 -0.541 RESID 79 (L): H 8.562 8.562 7.819 0.743 RESID 80 (A): N 120.047 120.047 120.448 -0.401 RESID 80 (A): HA 3.822 3.822 4.003 -0.181 RESID 80 (A): C 179.778 179.778 179.392 0.386 RESID 80 (A): CA 56.013 56.013 54.890 1.123 RESID 80 (A): CB 17.750 17.750 18.077 -0.327 RESID 80 (A): H 8.073 8.073 7.599 0.474 RESID 81 (A): N 119.605 119.605 120.747 -1.142 RESID 81 (A): HA 4.121 4.121 4.325 -0.204 RESID 81 (A): C 180.969 180.969 179.682 1.287 RESID 81 (A): CA 55.027 55.027 54.345 0.682 RESID 81 (A): CB 18.265 18.265 18.597 -0.332 RESID 81 (A): H 7.517 7.517 7.551 -0.034 RESID 82 (Q): N 120.268 120.268 117.637 2.631 RESID 82 (Q): HA 3.577 3.577 4.029 -0.452 RESID 82 (Q): C 178.713 178.713 178.432 0.281 RESID 82 (Q): CA 59.724 59.724 58.596 1.128 RESID 82 (Q): CB 28.109 28.109 28.801 -0.692 RESID 82 (Q): H 8.290 8.290 7.711 0.579 RESID 83 (I): N 118.450 118.450 120.811 -2.361 RESID 83 (I): HA 3.541 3.541 3.625 -0.084 RESID 83 (I): C 177.811 177.811 177.880 -0.069 RESID 83 (I): CA 65.755 65.755 65.289 0.466 RESID 83 (I): CB 38.379 38.379 37.866 0.513 RESID 83 (I): H 8.779 8.779 7.518 1.261 RESID 84 (E): N 118.709 118.709 118.979 -0.270 RESID 84 (E): HA 3.953 3.953 4.008 -0.055 RESID 84 (E): C 178.940 178.940 179.091 -0.151 RESID 84 (E): CA 59.557 59.557 59.308 0.249 RESID 84 (E): CB 29.321 29.321 29.207 0.114 RESID 84 (E): H 7.885 7.885 7.676 0.209 RESID 85 (A): N 120.392 120.392 121.580 -1.188 RESID 85 (A): HA 4.156 4.156 4.202 -0.046 RESID 85 (A): C 181.291 181.291 179.711 1.580 RESID 85 (A): CA 55.262 55.262 54.762 0.500 RESID 85 (A): CB 18.839 18.839 18.733 0.106 RESID 85 (A): H 8.013 8.013 7.604 0.409 RESID 86 (L): N 118.589 118.589 117.697 0.892 RESID 86 (L): HA 4.051 4.051 4.069 -0.018 RESID 86 (L): C 178.323 178.323 179.369 -1.046 RESID 86 (L): CA 58.121 58.121 57.234 0.886 RESID 86 (L): CB 42.757 42.757 42.029 0.728 RESID 86 (L): H 8.266 8.266 7.911 0.355 RESID 87 (Q): N 119.915 119.915 117.475 2.440 RESID 87 (Q): HA 3.716 3.716 4.021 -0.305 RESID 87 (Q): C 178.971 178.971 178.202 0.769 RESID 87 (Q): CA 59.810 59.810 58.896 0.914 RESID 87 (Q): CB 28.316 28.316 28.535 -0.218 RESID 87 (Q): H 8.933 8.933 7.806 1.127 RESID 88 (R): N 118.312 118.312 119.210 -0.898 RESID 88 (R): HA 4.058 4.058 4.155 -0.097 RESID 88 (R): C 179.306 179.306 178.383 0.923 RESID 88 (R): CA 59.434 59.434 58.944 0.490 RESID 88 (R): CB 30.288 30.288 30.528 -0.240 RESID 88 (R): H 7.975 7.975 7.724 0.251 RESID 89 (E): N 119.678 119.678 119.224 0.454 RESID 89 (E): HA 4.180 4.180 4.149 0.031 RESID 89 (E): C 178.781 178.781 178.427 0.354 RESID 89 (E): CA 58.180 58.180 58.909 -0.729 RESID 89 (E): CB 29.526 29.526 29.656 -0.130 RESID 89 (E): H 7.729 7.729 7.671 0.058 RESID 90 (A): N 121.010 121.010 121.559 -0.549 RESID 90 (A): HA 3.918 3.918 4.229 -0.311 RESID 90 (A): C 177.601 177.601 178.828 -1.227 RESID 90 (A): CA 54.499 54.499 54.448 0.051 RESID 90 (A): CB 18.320 18.320 18.602 -0.282 RESID 90 (A): H 8.294 8.294 7.858 0.436 RESID 91 (A): N 119.888 119.888 121.828 -1.940 RESID 91 (A): HA 4.167 4.167 4.051 0.116 RESID 91 (A): C 179.459 179.459 179.754 -0.295 RESID 91 (A): CA 54.453 54.453 55.288 -0.835 RESID 91 (A): CB 18.452 18.452 18.371 0.081 RESID 91 (A): H 7.809 7.809 7.681 0.128 RESID 92 (T): N 112.361 112.361 112.265 0.096 RESID 92 (T): HA 4.079 4.079 4.129 -0.050 RESID 92 (T): C 175.581 175.581 176.560 -0.979 RESID 92 (T): CA 64.462 64.462 64.417 0.045 RESID 92 (T): CB 69.311 69.311 68.161 1.150 RESID 92 (T): H 7.746 7.746 7.714 0.032 RESID 93 (A): N 124.435 124.435 124.300 0.135 RESID 93 (A): HA 4.160 4.160 4.128 0.032 RESID 93 (A): C 178.916 178.916 178.841 0.075 RESID 93 (A): CA 54.192 54.192 54.727 -0.535 RESID 93 (A): CB 19.195 19.195 18.271 0.924 RESID 93 (A): H 8.014 8.014 7.685 0.329 RESID 94 (T): N 111.825 111.825 111.003 0.822 RESID 94 (T): HA 4.081 4.081 3.924 0.157 RESID 94 (T): C 175.073 175.073 175.720 -0.647 RESID 94 (T): CA 63.792 63.792 64.619 -0.827 RESID 94 (T): CB 69.500 69.500 68.477 1.023 RESID 94 (T): H 7.831 7.831 7.689 0.142 RESID 95 (L): N 122.996 122.996 120.648 2.348 RESID 95 (L): HA 4.220 4.220 4.261 -0.041 RESID 95 (L): C 177.650 177.650 178.614 -0.964 RESID 95 (L): CA 56.214 56.214 57.257 -1.043 RESID 95 (L): CB 42.163 42.163 42.132 0.031 RESID 95 (L): H 7.725 7.725 7.273 0.452 RESID 96 (R): N 119.935 119.935 116.890 3.045 RESID 96 (R): CA 56.498 56.498 58.085 -1.587 RESID 96 (R): CB 30.354 30.354 29.654 0.700 RESID 96 (R): H 7.986 7.986 8.138 -0.152 RESID 97 (R): HA 4.214 4.214 3.798 0.416 RESID 97 (R): C 176.534 176.534 177.145 -0.611 RESID 97 (R): CA 57.993 57.993 58.818 -0.825 RESID 97 (R): CB 30.462 30.462 29.721 0.741 RESID 98 (H): N 120.885 120.885 113.866 7.019 RESID 98 (H): HA 4.531 4.531 4.907 -0.376 RESID 98 (H): C 175.616 175.616 175.894 -0.278 RESID 98 (H): CA 56.712 56.712 56.424 0.288 RESID 98 (H): CB 30.436 30.436 30.247 0.189 RESID 98 (H): H 7.985 7.985 7.910 0.075 RESID 99 (E): N 121.579 121.579 120.185 1.394 RESID 99 (E): HA 4.170 4.170 4.429 -0.259 RESID 99 (E): C 176.359 176.359 177.463 -1.104 RESID 99 (E): CA 57.113 57.113 57.876 -0.763 RESID 99 (E): CB 30.204 30.204 31.017 -0.813 RESID 99 (E): H 8.333 8.333 7.745 0.588 RESID 100 (N): N 118.944 118.944 115.617 3.327 RESID 100 (N): HA 4.622 4.622 4.923 -0.301 RESID 100 (N): C 175.239 175.239 176.141 -0.902 RESID 100 (N): CA 53.455 53.455 53.803 -0.348 RESID 100 (N): CB 38.866 38.866 40.364 -1.498 RESID 100 (N): H 8.394 8.394 7.985 0.409 RESID 101 (A): N 123.286 123.286 123.039 0.247 RESID 101 (A): HA 4.161 4.161 4.255 -0.094 RESID 101 (A): C 177.232 177.232 178.168 -0.936 RESID 101 (A): CA 53.210 53.210 53.569 -0.360 RESID 101 (A): CB 19.177 19.177 18.754 0.423 RESID 101 (A): H 8.063 8.063 7.854 0.209 RESID 102 (H): N 116.894 116.894 117.512 -0.618 RESID 102 (H): HA 4.556 4.556 4.283 0.273 RESID 102 (H): C 178.255 178.255 177.109 1.146 RESID 102 (H): CA 58.376 58.376 59.315 -0.939 RESID 102 (H): CB 30.152 30.152 29.942 0.210 RESID 102 (H): H 8.200 8.200 8.311 -0.111 RESID 103 (L): N 124.186 124.186 118.526 5.660 RESID 103 (L): HA 4.090 4.090 4.187 -0.097 RESID 103 (L): CA 58.459 58.459 57.353 1.106 RESID 103 (L): CB 41.211 41.211 39.431 1.780 RESID 103 (L): H 8.661 8.661 8.677 -0.016 RESID 104 (P): HA 4.309 4.309 4.327 -0.018 RESID 104 (P): C 177.863 177.863 177.014 0.849 RESID 104 (P): CA 64.059 64.059 63.872 0.187 RESID 104 (P): CB 31.861 31.861 31.844 0.017 RESID 105 (G): N 108.757 108.757 104.523 4.234 RESID 105 (G): C 175.315 175.315 173.580 1.735 RESID 105 (G): CA 46.047 46.047 44.824 1.223 RESID 105 (G): H 8.699 8.699 7.504 1.195 RESID 106 (G): N 108.954 108.954 108.505 0.449 RESID 106 (G): CA 46.566 46.566 45.144 1.422 RESID 106 (G): H 8.267 8.267 8.108 0.159 RESID 108 (L): HA 4.004 4.004 3.867 0.137 RESID 108 (L): C 178.535 178.535 178.330 0.205 RESID 108 (L): CA 57.940 57.940 58.160 -0.220 RESID 108 (L): CB 42.040 42.040 41.809 0.232 RESID 109 (H): N 117.872 117.872 117.514 0.358 RESID 109 (H): HA 4.074 4.074 4.307 -0.233 RESID 109 (H): C 178.079 178.079 176.743 1.336 RESID 109 (H): CA 60.604 60.604 60.727 -0.123 RESID 109 (H): CB 30.100 30.100 29.052 1.048 RESID 109 (H): H 8.122 8.122 8.292 -0.170 RESID 110 (A): N 122.573 122.573 121.900 0.673 RESID 110 (A): HA 4.144 4.144 4.379 -0.235 RESID 110 (A): C 179.952 179.952 179.843 0.109 RESID 110 (A): CA 54.979 54.979 54.910 0.069 RESID 110 (A): CB 17.982 17.982 18.545 -0.563 RESID 110 (A): H 7.850 7.850 8.486 -0.636 RESID 111 (R): N 119.357 119.357 118.139 1.218 RESID 111 (R): HA 3.888 3.888 3.448 0.440 RESID 111 (R): C 177.596 177.596 178.519 -0.923 RESID 111 (R): CA 58.417 58.417 58.543 -0.126 RESID 111 (R): CB 30.090 30.090 29.703 0.387 RESID 111 (R): H 7.904 7.904 7.342 0.562 RESID 112 (L): N 119.046 119.046 119.187 -0.141 RESID 112 (L): HA 4.013 4.013 3.964 0.049 RESID 112 (L): C 178.001 178.001 178.907 -0.906 RESID 112 (L): CA 58.597 58.597 58.519 0.078 RESID 112 (L): CB 41.529 41.529 41.952 -0.423 RESID 112 (L): H 8.174 8.174 7.936 0.238 RESID 113 (A): N 119.436 119.436 119.268 0.168 RESID 113 (A): CA 55.060 55.060 55.113 -0.053 RESID 113 (A): CB 17.887 17.887 18.569 -0.682 RESID 113 (A): H 7.676 7.676 8.018 -0.342 RESID 121 (R): HA 4.077 4.077 4.113 -0.036 RESID 121 (R): C 179.291 179.291 178.543 0.748 RESID 121 (R): CA 59.527 59.527 58.832 0.695 RESID 121 (R): CB 30.210 30.210 30.098 0.112 RESID 122 (L): N 121.026 121.026 120.186 0.840 RESID 122 (L): HA 3.966 3.966 4.078 -0.112 RESID 122 (L): C 179.517 179.517 178.950 0.567 RESID 122 (L): CA 58.000 58.000 57.734 0.266 RESID 122 (L): CB 42.883 42.883 41.775 1.108 RESID 122 (L): H 8.661 8.661 7.620 1.041 RESID 123 (L): N 119.671 119.671 119.485 0.186 RESID 123 (L): HA 3.901 3.901 4.005 -0.104 RESID 123 (L): C 179.233 179.233 178.619 0.614 RESID 123 (L): CA 58.229 58.229 57.123 1.106 RESID 123 (L): CB 42.000 42.000 40.864 1.136 RESID 123 (L): H 8.579 8.579 7.757 0.822 RESID 124 (A): N 121.750 121.750 121.366 0.384 RESID 124 (A): HA 4.178 4.178 4.019 0.159 RESID 124 (A): C 181.255 181.255 179.827 1.428 RESID 124 (A): CA 55.338 55.338 54.933 0.405 RESID 124 (A): CB 17.837 17.837 18.622 -0.785 RESID 124 (A): H 7.780 7.780 7.157 0.623 RESID 125 (M): N 118.687 118.687 117.053 1.634 RESID 125 (M): HA 4.127 4.127 4.057 0.070 RESID 125 (M): C 178.615 178.615 178.652 -0.037 RESID 125 (M): CA 59.278 59.278 59.234 0.044 RESID 125 (M): CB 34.085 34.085 32.648 1.437 RESID 125 (M): H 8.104 8.104 7.738 0.366 RESID 126 (K): N 121.762 121.762 118.541 3.221 RESID 126 (K): HA 3.700 3.700 3.989 -0.289 RESID 126 (K): C 177.479 177.479 178.991 -1.512 RESID 126 (K): CA 60.775 60.775 59.716 1.059 RESID 126 (K): CB 32.952 32.952 32.187 0.765 RESID 126 (K): H 8.824 8.824 7.710 1.114 RESID 127 (N): N 117.520 117.520 117.990 -0.470 RESID 127 (N): CA 56.627 56.627 56.636 -0.010 RESID 127 (N): CB 38.716 38.716 38.718 -0.002 RESID 127 (N): H 8.578 8.578 7.899 0.679 RESID 130 (E): C 179.911 179.911 178.634 1.277 RESID 130 (E): CA 60.226 60.226 58.643 1.583 RESID 131 (Q): N 120.204 120.204 119.107 1.097 RESID 131 (Q): HA 4.075 4.075 4.091 -0.016 RESID 131 (Q): C 178.766 178.766 178.581 0.185 RESID 131 (Q): CA 59.058 59.058 58.957 0.101 RESID 131 (Q): CB 28.111 28.111 28.850 -0.739 RESID 131 (Q): H 7.990 7.990 7.706 0.284 RESID 132 (R): N 118.672 118.672 118.060 0.612 RESID 132 (R): CA 58.869 58.869 58.778 0.091 RESID 132 (R): CB 30.943 30.943 30.483 0.460 RESID 132 (R): H 7.697 7.697 7.541 0.156 RESID 134 (A): HA 3.900 3.900 4.016 -0.116 RESID 134 (A): C 178.828 178.828 179.024 -0.196 RESID 134 (A): CA 54.432 54.432 54.846 -0.414 RESID 134 (A): CB 18.043 18.043 18.299 -0.256 RESID 135 (E): N 115.151 115.151 116.704 -1.553 RESID 135 (E): HA 4.027 4.027 4.170 -0.143 RESID 135 (E): C 177.360 177.360 177.928 -0.568 RESID 135 (E): CA 58.338 58.338 57.948 0.390 RESID 135 (E): CB 30.388 30.388 29.765 0.623 RESID 135 (E): H 7.148 7.148 8.147 -0.999 RESID 136 (R): N 116.876 116.876 118.448 -1.572 RESID 136 (R): HA 4.219 4.219 4.332 -0.113 RESID 136 (R): C 175.302 175.302 176.181 -0.879 RESID 136 (R): CA 56.057 56.057 56.407 -0.350 RESID 136 (R): CB 31.929 31.929 31.061 0.868 RESID 136 (R): H 7.712 7.712 7.322 0.390 RESID 137 (H): N 120.683 120.683 117.788 2.895 RESID 137 (H): HA 3.452 3.452 4.347 -0.895 RESID 137 (H): C 174.329 174.329 174.195 0.134 RESID 137 (H): CA 55.542 55.542 57.431 -1.889 RESID 137 (H): CB 26.790 26.790 27.741 -0.951 RESID 137 (H): H 8.557 8.557 7.643 0.914 RESID 138 (D): N 121.628 121.628 121.170 0.458 RESID 138 (D): HA 4.950 4.950 5.054 -0.104 RESID 138 (D): CA 52.035 52.035 52.841 -0.806 RESID 138 (D): CB 43.368 43.368 42.555 0.813 RESID 138 (D): H 7.174 7.174 7.837 -0.663 RESID 139 (P): HA 4.510 4.510 4.273 0.237 RESID 139 (P): C 179.265 179.265 177.216 2.049 RESID 139 (P): CA 64.951 64.951 64.391 0.560 RESID 139 (P): CB 32.417 32.417 31.730 0.687 RESID 140 (Q): N 118.823 118.823 118.206 0.617 RESID 140 (Q): HA 4.088 4.088 4.046 0.042 RESID 140 (Q): C 179.061 179.061 177.506 1.555 RESID 140 (Q): CA 58.815 58.815 58.248 0.567 RESID 140 (Q): CB 27.887 27.887 27.954 -0.068 RESID 140 (Q): H 8.669 8.669 7.967 0.702 RESID 141 (L): N 120.109 120.109 119.184 0.925 RESID 141 (L): HA 4.151 4.151 4.175 -0.024 RESID 141 (L): C 178.743 178.743 178.548 0.195 RESID 141 (L): CA 57.359 57.359 57.079 0.280 RESID 141 (L): CB 42.759 42.759 41.497 1.262 RESID 141 (L): H 7.661 7.661 7.485 0.176 RESID 142 (A): N 120.460 120.460 121.748 -1.288 RESID 142 (A): HA 3.613 3.613 4.091 -0.478 RESID 142 (A): C 180.268 180.268 179.620 0.648 RESID 142 (A): CA 55.433 55.433 54.621 0.812 RESID 142 (A): CB 17.591 17.591 18.546 -0.955 RESID 142 (A): H 7.437 7.437 7.614 -0.177 RESID 143 (R): N 117.259 117.259 118.355 -1.096 RESID 143 (R): CA 59.331 59.331 59.649 -0.318 RESID 143 (R): H 7.534 7.534 7.745 -0.211 RESID 144 (E): C 179.443 179.443 179.044 0.399 RESID 144 (E): CA 59.745 59.745 58.950 0.795 RESID 144 (E): H 7.810 7.810 7.578 0.232 RESID 145 (I): N 121.035 121.035 119.821 1.214 RESID 145 (I): HA 3.410 3.410 3.750 -0.340 RESID 145 (I): C 177.819 177.819 177.859 -0.040 RESID 145 (I): CA 66.770 66.770 64.611 2.159 RESID 145 (I): CB 38.000 38.000 37.808 0.192 RESID 145 (I): H 8.316 8.316 8.145 0.171 RESID 146 (T): N 116.220 116.220 115.831 0.389 RESID 146 (T): HA 3.983 3.983 3.946 0.037 RESID 146 (T): C 176.625 176.625 176.182 0.443 RESID 146 (T): CA 66.794 66.794 66.170 0.624 RESID 146 (T): CB 68.784 68.784 68.127 0.657 RESID 146 (T): H 7.952 7.952 7.561 0.391 RESID 147 (A): N 123.814 123.814 123.706 0.108 RESID 147 (A): CA 55.152 55.152 54.802 0.350 RESID 147 (A): CB 18.042 18.042 18.184 -0.142 RESID 147 (A): H 7.770 7.770 7.485 0.285 RESID 149 (D): HA 4.467 4.467 4.396 0.071 RESID 149 (D): C 179.324 179.324 178.505 0.819 RESID 149 (D): CA 56.626 56.626 58.208 -1.582 RESID 149 (D): CB 40.891 40.891 40.982 -0.091 RESID 150 (E): N 120.914 120.914 119.991 0.923 RESID 150 (E): HA 4.071 4.071 4.135 -0.064 RESID 150 (E): C 179.556 179.556 179.023 0.533 RESID 150 (E): CA 59.908 59.908 58.922 0.986 RESID 150 (E): CB 29.215 29.215 29.783 -0.568 RESID 150 (E): H 7.982 7.982 7.753 0.229 RESID 151 (R): N 119.607 119.607 119.149 0.458 RESID 151 (R): HA 3.935 3.935 4.128 -0.193 RESID 151 (R): C 179.660 179.660 178.725 0.935 RESID 151 (R): CA 59.742 59.742 58.201 1.541 RESID 151 (R): CB 30.972 30.972 29.958 1.014 RESID 151 (R): H 7.841 7.841 7.568 0.273 RESID 152 (L): N 123.664 123.664 120.313 3.351 RESID 152 (L): HA 3.856 3.856 4.124 -0.268 RESID 152 (L): C 178.669 178.669 178.062 0.607 RESID 152 (L): CA 58.514 58.514 58.498 0.016 RESID 152 (L): CB 42.154 42.154 41.918 0.236 RESID 152 (L): H 8.990 8.990 7.959 1.031 RESID 153 (T): N 118.182 118.182 112.658 5.524 RESID 153 (T): HA 3.820 3.820 4.150 -0.330 RESID 153 (T): C 177.109 177.109 176.561 0.548 RESID 153 (T): CA 67.143 67.143 65.701 1.442 RESID 153 (T): CB 68.466 68.466 68.349 0.117 RESID 153 (T): H 8.466 8.466 7.608 0.858 RESID 154 (R): N 121.725 121.725 122.248 -0.523 RESID 154 (R): HA 4.039 4.039 4.162 -0.123 RESID 154 (R): C 178.900 178.900 178.564 0.336 RESID 154 (R): CA 59.984 59.984 59.609 0.375 RESID 154 (R): H 7.819 7.819 8.167 -0.348 RESID 155 (C): N 121.649 121.649 117.729 3.920 RESID 155 (C): HA 4.081 4.081 4.123 -0.042 RESID 155 (C): C 176.250 176.250 176.085 0.165 RESID 155 (C): CA 62.185 62.185 63.711 -1.526 RESID 155 (C): CB 26.681 26.681 27.383 -0.702 RESID 155 (C): H 8.348 8.348 8.202 0.146 RESID 156 (R): N 119.140 119.140 119.519 -0.379 RESID 156 (R): HA 3.909 3.909 3.725 0.184 RESID 156 (R): C 179.713 179.713 178.236 1.477 RESID 156 (R): CA 60.642 60.642 59.581 1.061 RESID 156 (R): CB 29.554 29.554 29.804 -0.250 RESID 156 (R): H 8.750 8.750 7.581 1.169 RESID 157 (T): N 118.686 118.686 115.051 3.635 RESID 157 (T): HA 4.212 4.212 4.129 0.083 RESID 157 (T): C 175.633 175.633 175.997 -0.364 RESID 157 (T): CA 66.644 66.644 65.844 0.800 RESID 157 (T): CB 68.616 68.616 68.449 0.167 RESID 157 (T): H 8.262 8.262 7.492 0.770 RESID 158 (A): N 125.837 125.837 124.299 1.538 RESID 158 (A): C 181.302 181.302 179.694 1.608 RESID 158 (A): CA 55.429 55.429 54.872 0.557 RESID 158 (A): CB 16.778 16.778 18.162 -1.384 RESID 158 (A): H 7.578 7.578 7.468 0.110 RESID 159 (I): N 122.301 122.301 118.880 3.421 RESID 159 (I): HA 3.384 3.384 3.737 -0.353 RESID 159 (I): C 176.987 176.987 178.468 -1.481 RESID 159 (I): CA 66.971 66.971 64.647 2.324 RESID 159 (I): H 8.488 8.488 7.956 0.532 RESID 160 (A): N 122.204 122.204 122.946 -0.742 RESID 160 (A): CA 55.284 55.284 54.906 0.379 RESID 160 (A): CB 17.952 17.952 18.568 -0.616 RESID 160 (A): H 7.918 7.918 7.613 0.305 RESID 164 (R): HA 4.101 4.101 4.363 -0.262 RESID 164 (R): C 178.642 178.642 178.495 0.147 RESID 164 (R): CA 58.824 58.824 59.042 -0.218 RESID 164 (R): CB 30.200 30.200 30.234 -0.034 RESID 164 (R): H 7.960 7.960 7.632 0.328 RESID 165 (A): N 122.080 122.080 121.725 0.355 RESID 165 (A): HA 4.117 4.117 4.175 -0.058 RESID 165 (A): C 180.031 180.031 179.307 0.724 RESID 165 (A): CA 54.751 54.751 54.569 0.182 RESID 165 (A): CB 18.680 18.680 18.320 0.360 RESID 165 (A): H 7.642 7.642 7.528 0.114 RESID 166 (L): N 118.952 118.952 117.874 1.078 RESID 166 (L): CA 57.102 57.102 57.139 -0.037 RESID 166 (L): CB 42.559 42.559 42.069 0.490 RESID 166 (L): H 7.997 7.997 7.458 0.539 RESID 167 (E): HA 4.037 4.037 3.996 0.041 RESID 167 (E): C 177.524 177.524 179.288 -1.764 RESID 167 (E): CA 58.378 58.378 58.845 -0.467 RESID 167 (E): CB 29.797 29.797 29.325 0.473 RESID 168 (R): N 117.043 117.043 119.284 -2.241 RESID 168 (R): HA 4.228 4.228 4.147 0.081 RESID 168 (R): C 176.836 176.836 177.643 -0.807 RESID 168 (R): CA 57.002 57.002 58.314 -1.312 RESID 168 (R): CB 30.553 30.553 30.224 0.329 RESID 168 (R): H 7.561 7.561 7.594 -0.033 RESID 169 (I): N 118.035 118.035 115.041 2.994 RESID 169 (I): HA 4.218 4.218 4.227 -0.009 RESID 169 (I): C 176.330 176.330 175.509 0.821 RESID 169 (I): CA 61.797 61.797 60.886 0.911 RESID 169 (I): CB 38.625 38.625 38.100 0.525 RESID 169 (I): H 7.581 7.581 7.403 0.178 RESID 170 (T): N 116.777 116.777 112.354 4.423 RESID 170 (T): HA 4.284 4.284 4.014 0.270 RESID 170 (T): C 173.561 173.561 173.870 -0.309 RESID 170 (T): CA 62.181 62.181 64.460 -2.279 RESID 170 (T): CB 69.953 69.953 68.550 1.403 RESID 170 (T): H 7.915 7.915 7.689 0.226 N HA C CA CB H RESID 5 (L): 4.014 ----- ----- 0.026 -0.340 -0.043 RESID 6 (L): ----- ----- -0.189 0.093 0.188 ----- RESID 7 (L): -0.234 -0.023 -0.410 0.609 -0.111 0.117 RESID 8 (Q): -1.136 -0.126 0.428 -0.353 -0.315 -0.131 RESID 9 (S): -2.403 -0.028 -3.139 -1.071 -0.025 0.465 RESID 10 (L): -0.644 ----- -1.341 0.262 -0.370 0.047 RESID 11 (K): 1.222 -0.186 0.635 1.495 0.364 0.535 RESID 12 (T): 0.418 -0.168 0.530 0.427 0.613 0.141 RESID 13 (R): 0.762 0.031 0.753 0.299 1.391 0.249 RESID 14 (V): 1.004 -0.313 -0.362 2.222 0.088 1.095 RESID 15 (A): 0.894 0.085 0.520 0.599 -0.406 0.095 RESID 16 (A): -0.516 -0.494 -2.251 0.154 -0.459 -0.020 RESID 17 (L): 1.115 0.129 0.149 -0.084 0.558 0.279 RESID 18 (H): -0.378 -0.105 1.047 0.081 -1.307 0.119 RESID 19 (T): 1.799 0.081 -1.566 0.300 0.168 0.032 RESID 20 (L): -0.806 -0.086 0.337 0.778 1.882 0.130 RESID 21 (I): -0.812 -0.046 0.711 1.254 0.199 0.966 RESID 22 (G): -1.643 ----- ----- 1.426 ----- 0.279 RESID 23 (P): ----- 0.205 -0.203 0.368 0.755 ----- RESID 24 (L): 0.467 -0.295 0.446 -0.618 0.904 0.245 RESID 25 (A): 0.144 -0.271 -0.026 0.087 0.743 0.288 RESID 26 (S): -1.304 -0.391 -0.227 -0.320 -0.246 -0.205 RESID 27 (Q): 1.345 ----- ----- 2.179 -1.107 0.133 RESID 30 (F): ----- -0.328 0.543 -2.159 1.679 ----- RESID 31 (S): -0.037 ----- ----- 2.499 -2.256 1.869 RESID 32 (P): ----- -0.160 -0.088 0.510 -0.157 ----- RESID 33 (R): -3.438 -0.168 1.080 0.147 -0.190 -0.234 RESID 34 (F): -0.083 -0.014 0.509 0.331 0.062 -0.459 RESID 35 (D): 0.007 -0.403 -1.004 -0.527 -2.029 -1.033 RESID 36 (R): 0.929 -0.906 -0.195 1.021 -0.341 -0.827 RESID 37 (Q): -2.565 -0.012 -0.295 -0.354 -0.660 0.045 RESID 38 (L): -1.509 -0.396 -1.649 0.161 0.133 -0.568 RESID 39 (F): -2.253 -0.093 0.012 -0.167 0.032 0.230 RESID 40 (A): 2.628 -0.246 3.335 1.774 0.229 3.005 RESID 41 (C): -2.899 0.105 -0.728 0.134 -0.366 0.608 RESID 42 (R): -0.077 0.591 -0.593 -1.657 -1.226 -0.011 RESID 43 (G): 0.873 ----- -0.926 0.026 ----- -0.469 RESID 44 (A): 3.627 0.569 0.781 -0.557 2.788 0.004 RESID 45 (R): -1.223 0.312 2.217 -1.530 -1.164 0.635 RESID 46 (L): 0.588 -0.190 0.705 1.662 -0.459 0.143 RESID 47 (G): -2.754 ----- -0.187 -0.142 ----- 0.841 RESID 48 (D): 0.390 -0.163 0.433 0.008 -0.536 -0.211 RESID 49 (Y): 0.500 -0.424 -0.165 -0.489 -1.170 -0.129 RESID 50 (L): 0.664 -0.191 -1.404 0.900 0.296 -0.752 RESID 51 (T): 0.624 -0.129 -0.496 -0.130 -0.133 0.265 RESID 52 (E): 2.048 -0.017 0.235 1.533 -0.807 -0.365 RESID 53 (A): 0.997 0.141 -0.170 0.443 -1.214 0.385 RESID 54 (E): -2.072 -0.189 1.188 0.627 -0.799 0.293 RESID 55 (E): 3.475 -0.263 0.096 0.931 -0.402 0.738 RESID 56 (S): 2.890 -0.434 0.323 1.191 0.617 1.288 RESID 57 (L): 0.690 -0.077 0.044 0.826 -1.407 0.557 RESID 58 (T): 6.799 -0.004 1.072 0.964 -0.281 0.352 RESID 59 (H): 1.096 ----- ----- -1.014 -0.015 0.555 RESID 61 (E): ----- -0.144 -0.199 1.129 0.068 ----- RESID 62 (A): -1.126 0.093 -0.261 0.793 -0.687 0.355 RESID 63 (A): 0.246 0.185 0.591 0.732 -0.184 0.412 RESID 64 (V): 1.664 -0.124 2.157 -0.117 0.228 0.959 RESID 65 (N): 2.796 -0.317 -0.338 0.532 -0.103 0.419 RESID 66 (Q): -0.883 -0.059 -0.071 -0.643 -0.343 0.099 RESID 67 (G): 0.775 ----- 0.777 1.769 ----- 0.111 RESID 68 (D): -3.094 -0.054 -0.326 -1.259 -1.571 -0.004 RESID 69 (A): -1.032 -0.279 1.441 1.041 0.099 -0.579 RESID 70 (T): -0.026 -0.127 -0.255 -0.022 -0.100 -0.040 RESID 71 (R): 2.396 -0.345 -0.499 -0.366 0.625 -0.423 RESID 72 (V): -1.974 -0.530 -0.881 1.510 0.661 0.553 RESID 73 (A): -4.208 -0.158 0.576 0.316 -0.286 -0.232 RESID 74 (W): -2.383 -0.053 1.653 1.440 0.030 -0.295 RESID 75 (L): -1.292 0.364 0.674 0.116 1.682 1.057 RESID 76 (A): 0.649 -0.052 0.382 0.824 -0.008 0.982 RESID 77 (E): 0.338 -0.074 -0.087 0.148 -0.190 -0.536 RESID 78 (R): 1.420 -0.201 -0.206 -0.400 -0.489 0.091 RESID 79 (L): -0.384 0.199 0.110 -0.303 -0.541 0.743 RESID 80 (A): -0.401 -0.181 0.386 1.123 -0.327 0.474 RESID 81 (A): -1.142 -0.204 1.287 0.682 -0.332 -0.034 RESID 82 (Q): 2.631 -0.452 0.281 1.128 -0.692 0.579 RESID 83 (I): -2.361 -0.084 -0.069 0.466 0.513 1.261 RESID 84 (E): -0.270 -0.055 -0.151 0.249 0.114 0.209 RESID 85 (A): -1.188 -0.046 1.580 0.500 0.106 0.409 RESID 86 (L): 0.892 -0.018 -1.046 0.886 0.728 0.355 RESID 87 (Q): 2.440 -0.305 0.769 0.914 -0.218 1.127 RESID 88 (R): -0.898 -0.097 0.923 0.490 -0.240 0.251 RESID 89 (E): 0.454 0.031 0.354 -0.729 -0.130 0.058 RESID 90 (A): -0.549 -0.311 -1.227 0.051 -0.282 0.436 RESID 91 (A): -1.940 0.116 -0.295 -0.835 0.081 0.128 RESID 92 (T): 0.096 -0.050 -0.979 0.045 1.150 0.032 RESID 93 (A): 0.135 0.032 0.075 -0.535 0.924 0.329 RESID 94 (T): 0.822 0.157 -0.647 -0.827 1.023 0.142 RESID 95 (L): 2.348 -0.041 -0.964 -1.043 0.031 0.452 RESID 96 (R): 3.045 ----- ----- -1.587 0.700 -0.152 RESID 97 (R): ----- 0.416 -0.611 -0.825 0.741 ----- RESID 98 (H): 7.019 -0.376 -0.278 0.288 0.189 0.075 RESID 99 (E): 1.394 -0.259 -1.104 -0.763 -0.813 0.588 RESID 100 (N): 3.327 -0.301 -0.902 -0.348 -1.498 0.409 RESID 101 (A): 0.247 -0.094 -0.936 -0.360 0.423 0.209 RESID 102 (H): -0.618 0.273 1.146 -0.939 0.210 -0.111 RESID 103 (L): 5.660 -0.097 ----- 1.106 1.780 -0.016 RESID 104 (P): ----- -0.018 0.849 0.187 0.017 ----- RESID 105 (G): 4.234 ----- 1.735 1.223 ----- 1.195 RESID 106 (G): 0.449 ----- ----- 1.422 ----- 0.159 RESID 108 (L): ----- 0.137 0.205 -0.220 0.232 ----- RESID 109 (H): 0.358 -0.233 1.336 -0.123 1.048 -0.170 RESID 110 (A): 0.673 -0.235 0.109 0.069 -0.563 -0.636 RESID 111 (R): 1.218 0.440 -0.923 -0.126 0.387 0.562 RESID 112 (L): -0.141 0.049 -0.906 0.078 -0.423 0.238 RESID 113 (A): 0.168 ----- ----- -0.053 -0.682 -0.342 RESID 121 (R): ----- -0.036 0.748 0.695 0.112 ----- RESID 122 (L): 0.840 -0.112 0.567 0.266 1.108 1.041 RESID 123 (L): 0.186 -0.104 0.614 1.106 1.136 0.822 RESID 124 (A): 0.384 0.159 1.428 0.405 -0.785 0.623 RESID 125 (M): 1.634 0.070 -0.037 0.044 1.437 0.366 RESID 126 (K): 3.221 -0.289 -1.512 1.059 0.765 1.114 RESID 127 (N): -0.470 ----- ----- -0.010 -0.002 0.679 RESID 130 (E): ----- ----- 1.277 1.583 ----- ----- RESID 131 (Q): 1.097 -0.016 0.185 0.101 -0.739 0.284 RESID 132 (R): 0.612 ----- ----- 0.091 0.460 0.156 RESID 134 (A): ----- -0.116 -0.196 -0.414 -0.256 ----- RESID 135 (E): -1.553 -0.143 -0.568 0.390 0.623 -0.999 RESID 136 (R): -1.572 -0.113 -0.879 -0.350 0.868 0.390 RESID 137 (H): 2.895 -0.895 0.134 -1.889 -0.951 0.914 RESID 138 (D): 0.458 -0.104 ----- -0.806 0.813 -0.663 RESID 139 (P): ----- 0.237 2.049 0.560 0.687 ----- RESID 140 (Q): 0.617 0.042 1.555 0.567 -0.068 0.702 RESID 141 (L): 0.925 -0.024 0.195 0.280 1.262 0.176 RESID 142 (A): -1.288 -0.478 0.648 0.812 -0.955 -0.177 RESID 143 (R): -1.096 ----- ----- -0.318 ----- -0.211 RESID 144 (E): ----- ----- 0.399 0.795 ----- 0.232 RESID 145 (I): 1.214 -0.340 -0.040 2.159 0.192 0.171 RESID 146 (T): 0.389 0.037 0.443 0.624 0.657 0.391 RESID 147 (A): 0.108 ----- ----- 0.350 -0.142 0.285 RESID 149 (D): ----- 0.071 0.819 -1.582 -0.091 ----- RESID 150 (E): 0.923 -0.064 0.533 0.986 -0.568 0.229 RESID 151 (R): 0.458 -0.193 0.935 1.541 1.014 0.273 RESID 152 (L): 3.351 -0.268 0.607 0.016 0.236 1.031 RESID 153 (T): 5.524 -0.330 0.548 1.442 0.117 0.858 RESID 154 (R): -0.523 -0.123 0.336 0.375 ----- -0.348 RESID 155 (C): 3.920 -0.042 0.165 -1.526 -0.702 0.146 RESID 156 (R): -0.379 0.184 1.477 1.061 -0.250 1.169 RESID 157 (T): 3.635 0.083 -0.364 0.800 0.167 0.770 RESID 158 (A): 1.538 ----- 1.608 0.557 -1.384 0.110 RESID 159 (I): 3.421 -0.353 -1.481 2.324 ----- 0.532 RESID 160 (A): -0.742 ----- ----- 0.379 -0.616 0.305 RESID 164 (R): ----- -0.262 0.147 -0.218 -0.034 0.328 RESID 165 (A): 0.355 -0.058 0.724 0.182 0.360 0.114 RESID 166 (L): 1.078 ----- ----- -0.037 0.490 0.539 RESID 167 (E): ----- 0.041 -1.764 -0.467 0.473 ----- RESID 168 (R): -2.241 0.081 -0.807 -1.312 0.329 -0.033 RESID 169 (I): 2.994 -0.009 0.821 0.911 0.525 0.178 RESID 170 (T): 4.423 0.270 -0.309 -2.279 1.403 0.226 DATA CS_STAT_INFO N RMS: 2.060 ppm Count: 132 Average Difference: -0.542 +/- 1.995 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 136 Average Difference: 0.079 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 133 Average Difference: -0.124 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 149 Average Difference: -0.251 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 0.785 ppm Count: 138 Average Difference: -0.029 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 134 Average Difference: -0.270 +/- 0.542 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.352 4.352 4.422 -0.070 RESID 4 (P): C 177.939 177.939 178.313 -0.374 RESID 4 (P): CA 64.407 64.407 64.344 0.063 RESID 4 (P): CB 31.729 31.729 32.074 -0.345 RESID 5 (L): N 121.414 121.414 118.862 2.552 RESID 5 (L): CA 56.929 56.929 56.943 -0.014 RESID 5 (L): CB 41.653 41.653 41.901 -0.249 RESID 5 (L): H 7.873 7.873 7.831 0.042 RESID 6 (L): C 178.392 178.392 178.629 -0.237 RESID 6 (L): CA 57.486 57.486 57.535 -0.049 RESID 6 (L): CB 42.246 42.246 42.028 0.218 RESID 7 (L): N 118.853 118.853 119.203 -0.350 RESID 7 (L): HA 3.943 3.943 4.104 -0.161 RESID 7 (L): C 178.010 178.010 179.212 -1.202 RESID 7 (L): CA 58.239 58.239 57.503 0.736 RESID 7 (L): CB 41.849 41.849 40.933 0.916 RESID 7 (L): H 7.899 7.899 7.661 0.238 RESID 8 (Q): N 117.538 117.538 119.063 -1.525 RESID 8 (Q): HA 3.942 3.942 4.060 -0.118 RESID 8 (Q): C 178.603 178.603 178.468 0.135 RESID 8 (Q): CA 59.298 59.298 59.808 -0.510 RESID 8 (Q): CB 28.369 28.369 28.729 -0.360 RESID 8 (Q): H 8.011 8.011 8.012 -0.001 RESID 9 (S): N 114.297 114.297 117.091 -2.794 RESID 9 (S): HA 4.232 4.232 4.250 -0.018 RESID 9 (S): C 173.615 173.615 176.630 -3.015 RESID 9 (S): CA 61.259 61.259 62.286 -1.027 RESID 9 (S): CB 62.889 62.889 62.941 -0.052 RESID 9 (S): H 8.100 8.100 7.723 0.377 RESID 10 (L): N 121.752 121.752 122.663 -0.911 RESID 10 (L): C 177.475 177.475 178.514 -1.039 RESID 10 (L): CA 58.483 58.483 58.583 -0.100 RESID 10 (L): CB 41.438 41.438 42.003 -0.565 RESID 10 (L): H 7.996 7.996 8.023 -0.027 RESID 11 (K): N 119.475 119.475 117.810 1.665 RESID 11 (K): HA 3.913 3.913 4.075 -0.162 RESID 11 (K): C 179.915 179.915 179.251 0.664 RESID 11 (K): CA 60.776 60.776 59.239 1.538 RESID 11 (K): CB 32.481 32.481 32.031 0.450 RESID 11 (K): H 8.621 8.621 8.065 0.556 RESID 12 (T): N 115.770 115.770 115.705 0.065 RESID 12 (T): HA 3.981 3.981 4.142 -0.161 RESID 12 (T): C 177.131 177.131 176.526 0.605 RESID 12 (T): CA 66.418 66.418 65.945 0.472 RESID 12 (T): CB 68.863 68.863 68.253 0.610 RESID 12 (T): H 8.068 8.068 7.807 0.261 RESID 13 (R): N 122.076 122.076 121.343 0.733 RESID 13 (R): HA 4.128 4.128 4.105 0.023 RESID 13 (R): C 179.627 179.627 178.971 0.656 RESID 13 (R): CA 59.681 59.681 59.353 0.328 RESID 13 (R): CB 31.366 31.366 30.037 1.329 RESID 13 (R): H 7.998 7.998 7.746 0.252 RESID 14 (V): N 120.800 120.800 119.927 0.873 RESID 14 (V): HA 3.579 3.579 3.819 -0.240 RESID 14 (V): C 177.399 177.399 177.373 0.026 RESID 14 (V): CA 67.328 67.328 66.534 0.795 RESID 14 (V): CB 31.290 31.290 31.753 -0.463 RESID 14 (V): H 8.534 8.534 7.421 1.113 RESID 15 (A): N 122.924 122.924 121.779 1.145 RESID 15 (A): HA 4.191 4.191 4.136 0.055 RESID 15 (A): C 179.766 179.766 179.218 0.548 RESID 15 (A): CA 55.406 55.406 54.740 0.666 RESID 15 (A): CB 17.798 17.798 18.218 -0.420 RESID 15 (A): H 7.970 7.970 7.802 0.168 RESID 16 (A): N 121.404 121.404 121.734 -0.330 RESID 16 (A): HA 3.910 3.910 4.416 -0.506 RESID 16 (A): C 177.533 177.533 179.835 -2.302 RESID 16 (A): CA 54.718 54.718 54.492 0.226 RESID 16 (A): CB 18.066 18.066 18.532 -0.466 RESID 16 (A): H 8.038 8.038 8.081 -0.043 RESID 17 (L): N 120.033 120.033 118.977 1.056 RESID 17 (L): HA 4.064 4.064 3.981 0.083 RESID 17 (L): C 178.705 178.705 178.498 0.207 RESID 17 (L): CA 57.493 57.493 57.535 -0.042 RESID 17 (L): CB 42.607 42.607 42.178 0.429 RESID 17 (L): H 7.951 7.951 7.713 0.238 RESID 18 (H): N 118.009 118.009 118.334 -0.325 RESID 18 (H): HA 4.014 4.014 4.093 -0.079 RESID 18 (H): C 177.934 177.934 176.847 1.087 RESID 18 (H): CA 60.325 60.325 60.218 0.107 RESID 18 (H): CB 28.703 28.703 30.065 -1.362 RESID 18 (H): H 8.339 8.339 8.220 0.119 RESID 19 (T): N 114.200 114.200 111.141 3.059 RESID 19 (T): HA 4.032 4.032 4.039 -0.007 RESID 19 (T): C 175.507 175.507 175.924 -0.417 RESID 19 (T): CA 65.558 65.558 64.379 1.179 RESID 19 (T): CB 68.853 68.853 68.960 -0.107 RESID 19 (T): H 7.667 7.667 7.787 -0.120 RESID 20 (L): N 121.500 121.500 120.831 0.669 RESID 20 (L): HA 4.135 4.135 4.368 -0.233 RESID 20 (L): C 177.597 177.597 176.400 1.197 RESID 20 (L): CA 57.326 57.326 55.788 1.538 RESID 20 (L): CB 43.485 43.485 43.066 0.418 RESID 20 (L): H 7.550 7.550 7.293 0.257 RESID 21 (I): N 114.410 114.410 111.753 2.657 RESID 21 (I): HA 3.837 3.837 4.136 -0.299 RESID 21 (I): C 176.555 176.555 175.859 0.696 RESID 21 (I): CA 61.401 61.401 59.333 2.068 RESID 21 (I): CB 36.924 36.924 37.605 -0.681 RESID 21 (I): H 8.381 8.381 7.152 1.229 RESID 22 (G): N 108.631 108.631 110.405 -1.774 RESID 22 (G): CA 48.174 48.174 46.758 1.416 RESID 22 (G): H 7.671 7.671 8.103 -0.432 RESID 23 (P): HA 4.427 4.427 4.158 0.269 RESID 23 (P): C 177.167 177.167 177.281 -0.114 RESID 23 (P): CA 64.692 64.692 64.126 0.566 RESID 23 (P): CB 32.179 32.179 31.088 1.091 RESID 24 (L): N 117.331 117.331 117.617 -0.286 RESID 24 (L): HA 4.428 4.428 4.740 -0.312 RESID 24 (L): C 178.065 178.065 177.877 0.188 RESID 24 (L): CA 54.289 54.289 54.977 -0.688 RESID 24 (L): CB 42.787 42.787 41.338 1.449 RESID 24 (L): H 7.894 7.894 7.589 0.305 RESID 25 (A): N 121.648 121.648 122.140 -0.492 RESID 25 (A): HA 3.642 3.642 3.988 -0.346 RESID 25 (A): C 178.615 178.615 178.605 0.010 RESID 25 (A): CA 55.294 55.294 55.363 -0.069 RESID 25 (A): CB 19.113 19.113 18.413 0.700 RESID 25 (A): H 7.586 7.586 7.322 0.264 RESID 26 (S): N 109.404 109.404 110.547 -1.143 RESID 26 (S): HA 4.204 4.204 4.619 -0.415 RESID 26 (S): C 174.433 174.433 174.838 -0.405 RESID 26 (S): CA 58.969 58.969 59.721 -0.752 RESID 26 (S): CB 63.568 63.568 64.172 -0.604 RESID 26 (S): H 8.090 8.090 8.290 -0.200 RESID 27 (Q): N 122.159 122.159 120.738 1.421 RESID 27 (Q): CA 57.101 57.101 54.988 2.113 RESID 27 (Q): CB 29.625 29.625 31.115 -1.490 RESID 27 (Q): H 7.889 7.889 7.717 0.172 RESID 30 (F): HA 4.581 4.581 4.634 -0.053 RESID 30 (F): C 175.397 175.397 175.640 -0.243 RESID 30 (F): CA 55.975 55.975 58.528 -2.553 RESID 30 (F): CB 41.477 41.477 38.373 3.104 RESID 31 (S): N 122.483 122.483 122.534 -0.051 RESID 31 (S): CA 58.044 58.044 55.172 2.872 RESID 31 (S): CB 62.334 62.334 64.401 -2.067 RESID 31 (S): H 10.332 10.332 8.351 1.981 RESID 32 (P): HA 4.427 4.427 4.479 -0.052 RESID 32 (P): C 177.165 177.165 177.285 -0.120 RESID 32 (P): CA 64.391 64.391 64.112 0.279 RESID 32 (P): CB 32.073 32.073 32.109 -0.036 RESID 33 (R): N 114.830 114.830 117.428 -2.598 RESID 33 (R): HA 4.298 4.298 4.480 -0.182 RESID 33 (R): C 175.978 175.978 174.909 1.069 RESID 33 (R): CA 55.219 55.219 55.220 -0.001 RESID 33 (R): CB 30.192 30.192 30.251 -0.059 RESID 33 (R): H 7.627 7.627 7.939 -0.312 RESID 34 (F): N 121.713 121.713 122.087 -0.374 RESID 34 (F): HA 4.373 4.373 4.452 -0.079 RESID 34 (F): C 175.522 175.522 174.908 0.614 RESID 34 (F): CA 58.188 58.188 57.335 0.853 RESID 34 (F): CB 39.252 39.252 39.126 0.126 RESID 34 (F): H 7.435 7.435 7.702 -0.267 RESID 35 (D): N 128.517 128.517 127.877 0.640 RESID 35 (D): HA 4.542 4.542 4.945 -0.403 RESID 35 (D): C 175.542 175.542 176.354 -0.812 RESID 35 (D): CA 53.301 53.301 54.095 -0.794 RESID 35 (D): CB 39.897 39.897 42.700 -2.803 RESID 35 (D): H 7.716 7.716 8.795 -1.079 RESID 36 (R): N 123.319 123.319 123.059 0.260 RESID 36 (R): HA 3.591 3.591 4.530 -0.939 RESID 36 (R): C 177.713 177.713 177.571 0.142 RESID 36 (R): CA 58.393 58.393 57.141 1.252 RESID 36 (R): CB 30.127 30.127 30.407 -0.280 RESID 36 (R): H 7.986 7.986 8.789 -0.803 RESID 37 (Q): N 115.995 115.995 118.693 -2.698 RESID 37 (Q): HA 4.216 4.216 4.211 0.005 RESID 37 (Q): C 176.758 176.758 177.076 -0.318 RESID 37 (Q): CA 57.449 57.449 58.023 -0.573 RESID 37 (Q): CB 27.855 27.855 28.760 -0.905 RESID 37 (Q): H 8.404 8.404 8.345 0.059 RESID 38 (L): N 118.578 118.578 119.411 -0.833 RESID 38 (L): HA 3.877 3.877 4.284 -0.407 RESID 38 (L): C 174.588 174.588 176.449 -1.861 RESID 38 (L): CA 55.229 55.229 55.113 0.116 RESID 38 (L): CB 42.962 42.962 42.803 0.160 RESID 38 (L): H 7.200 7.200 7.939 -0.739 RESID 39 (F): N 116.297 116.297 119.013 -2.716 RESID 39 (F): HA 4.654 4.654 4.725 -0.071 RESID 39 (F): C 174.819 174.819 174.923 -0.104 RESID 39 (F): CA 56.468 56.468 56.707 -0.239 RESID 39 (F): CB 42.167 42.167 42.312 -0.145 RESID 39 (F): H 7.643 7.643 7.372 0.271 RESID 40 (A): N 129.265 129.265 127.432 1.833 RESID 40 (A): HA 4.362 4.362 4.733 -0.371 RESID 40 (A): C 179.902 179.902 176.110 3.792 RESID 40 (A): CA 53.050 53.050 51.078 1.972 RESID 40 (A): CB 19.621 19.621 19.683 -0.062 RESID 40 (A): H 11.522 11.522 8.699 2.823 RESID 41 (C): N 119.133 119.133 120.350 -1.217 RESID 41 (C): HA 4.157 4.157 4.829 -0.672 RESID 41 (C): C 174.235 174.235 175.179 -0.944 RESID 41 (C): CA 58.841 58.841 57.388 1.453 RESID 41 (C): CB 28.192 28.192 30.521 -2.329 RESID 41 (C): H 9.485 9.485 8.385 1.100 RESID 42 (R): N 122.708 122.708 124.894 -2.186 RESID 42 (R): HA 4.452 4.452 4.308 0.144 RESID 42 (R): C 177.110 177.110 176.568 0.542 RESID 42 (R): CA 55.230 55.230 56.265 -1.035 RESID 42 (R): CB 29.559 29.559 28.716 0.843 RESID 42 (R): H 8.436 8.436 8.972 -0.536 RESID 43 (G): N 108.436 108.436 108.965 -0.529 RESID 43 (G): C 173.531 173.531 173.201 0.330 RESID 43 (G): CA 45.512 45.512 44.927 0.585 RESID 43 (G): H 7.740 7.740 7.794 -0.054 RESID 44 (A): N 122.462 122.462 124.267 -1.805 RESID 44 (A): HA 4.518 4.518 4.610 -0.092 RESID 44 (A): C 176.735 176.735 175.456 1.279 RESID 44 (A): CA 52.442 52.442 52.420 0.021 RESID 44 (A): CB 20.752 20.752 19.801 0.951 RESID 44 (A): H 8.401 8.401 8.333 0.068 RESID 45 (R): N 114.663 114.663 120.432 -5.769 RESID 45 (R): HA 4.981 4.981 4.958 0.023 RESID 45 (R): C 177.959 177.959 175.970 1.989 RESID 45 (R): CA 53.884 53.884 55.443 -1.559 RESID 45 (R): CB 32.076 32.076 32.860 -0.784 RESID 45 (R): H 8.016 8.016 8.008 0.008 RESID 46 (L): N 124.360 124.360 124.082 0.278 RESID 46 (L): HA 4.051 4.051 4.248 -0.197 RESID 46 (L): C 179.163 179.163 178.416 0.747 RESID 46 (L): CA 58.823 58.823 57.647 1.176 RESID 46 (L): CB 41.630 41.630 42.240 -0.610 RESID 46 (L): H 8.934 8.934 8.172 0.762 RESID 47 (G): N 103.202 103.202 106.212 -3.010 RESID 47 (G): C 175.652 175.652 175.612 0.040 RESID 47 (G): CA 46.941 46.941 47.176 -0.235 RESID 47 (G): H 9.370 9.370 8.762 0.608 RESID 48 (D): N 121.215 121.215 121.043 0.172 RESID 48 (D): HA 4.353 4.353 4.559 -0.206 RESID 48 (D): C 178.160 178.160 177.879 0.281 RESID 48 (D): CA 57.534 57.534 56.901 0.633 RESID 48 (D): CB 40.579 40.579 41.141 -0.562 RESID 48 (D): H 7.664 7.664 7.651 0.013 RESID 49 (Y): N 120.041 120.041 119.600 0.441 RESID 49 (Y): HA 3.953 3.953 4.364 -0.411 RESID 49 (Y): C 177.558 177.558 177.946 -0.388 RESID 49 (Y): CA 60.713 60.713 60.873 -0.160 RESID 49 (Y): CB 37.613 37.613 38.667 -1.054 RESID 49 (Y): H 7.226 7.226 7.424 -0.198 RESID 50 (L): N 120.180 120.180 119.766 0.414 RESID 50 (L): HA 4.077 4.077 4.171 -0.094 RESID 50 (L): C 177.830 177.830 179.123 -1.293 RESID 50 (L): CA 58.139 58.139 57.389 0.750 RESID 50 (L): CB 41.229 41.229 40.959 0.270 RESID 50 (L): H 7.456 7.456 7.786 -0.330 RESID 51 (T): N 115.985 115.985 114.620 1.365 RESID 51 (T): HA 3.961 3.961 4.185 -0.224 RESID 51 (T): C 176.085 176.085 176.855 -0.770 RESID 51 (T): CA 66.997 66.997 67.173 -0.176 RESID 51 (T): CB 68.571 68.571 68.578 -0.007 RESID 51 (T): H 8.048 8.048 7.743 0.305 RESID 52 (E): N 121.979 121.979 120.193 1.786 RESID 52 (E): HA 4.183 4.183 4.208 -0.025 RESID 52 (E): C 178.558 178.558 178.056 0.502 RESID 52 (E): CA 60.443 60.443 58.577 1.866 RESID 52 (E): CB 28.770 28.770 29.493 -0.723 RESID 52 (E): H 7.467 7.467 7.797 -0.330 RESID 53 (A): N 123.055 123.055 122.488 0.567 RESID 53 (A): HA 4.332 4.332 4.162 0.170 RESID 53 (A): C 179.511 179.511 179.648 -0.137 RESID 53 (A): CA 55.429 55.429 54.900 0.529 RESID 53 (A): CB 17.029 17.029 18.318 -1.289 RESID 53 (A): H 8.063 8.063 7.580 0.483 RESID 54 (E): N 116.721 116.721 118.749 -2.028 RESID 54 (E): HA 3.898 3.898 4.078 -0.180 RESID 54 (E): C 180.024 180.024 179.168 0.856 RESID 54 (E): CA 60.324 60.324 59.227 1.097 RESID 54 (E): CB 28.967 28.967 29.807 -0.840 RESID 54 (E): H 8.396 8.396 8.103 0.293 RESID 55 (E): N 122.383 122.383 118.353 4.030 RESID 55 (E): HA 4.024 4.024 4.232 -0.208 RESID 55 (E): C 179.390 179.390 178.989 0.401 RESID 55 (E): CA 59.609 59.609 58.670 0.939 RESID 55 (E): CB 29.203 29.203 29.742 -0.539 RESID 55 (E): H 8.509 8.509 7.688 0.821 RESID 56 (S): N 118.392 118.392 115.360 3.032 RESID 56 (S): HA 3.806 3.806 4.327 -0.521 RESID 56 (S): C 176.327 176.327 176.021 0.306 RESID 56 (S): CA 62.239 62.239 60.851 1.388 RESID 56 (S): CB 63.549 63.549 62.883 0.666 RESID 56 (S): H 8.920 8.920 7.648 1.272 RESID 57 (L): N 122.726 122.726 121.930 0.796 RESID 57 (L): HA 4.069 4.069 4.219 -0.150 RESID 57 (L): C 178.015 178.015 178.101 -0.086 RESID 57 (L): CA 58.403 58.403 57.911 0.492 RESID 57 (L): CB 40.841 40.841 42.106 -1.266 RESID 57 (L): H 7.990 7.990 7.521 0.469 RESID 58 (T): N 117.384 117.384 111.580 5.804 RESID 58 (T): HA 4.237 4.237 4.282 -0.045 RESID 58 (T): C 177.853 177.853 176.805 1.048 RESID 58 (T): CA 66.700 66.700 65.432 1.268 RESID 58 (T): CB 68.472 68.472 68.133 0.339 RESID 58 (T): H 8.036 8.036 7.628 0.408 RESID 59 (H): N 121.598 121.598 120.837 0.761 RESID 59 (H): CA 58.257 58.257 59.207 -0.950 RESID 59 (H): CB 30.241 30.241 30.058 0.183 RESID 59 (H): H 8.306 8.306 7.696 0.610 RESID 61 (E): HA 3.731 3.731 3.972 -0.241 RESID 61 (E): C 178.397 178.397 178.699 -0.302 RESID 61 (E): CA 60.559 60.559 59.391 1.168 RESID 61 (E): CB 29.474 29.474 29.399 0.075 RESID 62 (A): N 120.523 120.523 121.688 -1.165 RESID 62 (A): HA 4.206 4.206 4.117 0.089 RESID 62 (A): C 178.841 178.841 179.056 -0.215 RESID 62 (A): CA 55.461 55.461 54.628 0.833 RESID 62 (A): CB 17.776 17.776 18.482 -0.706 RESID 62 (A): H 7.727 7.727 7.357 0.369 RESID 63 (A): N 120.024 120.024 119.782 0.242 RESID 63 (A): HA 4.182 4.182 4.000 0.182 RESID 63 (A): C 179.925 179.925 179.350 0.575 RESID 63 (A): CA 55.331 55.331 54.588 0.743 RESID 63 (A): CB 18.250 18.250 18.358 -0.108 RESID 63 (A): H 7.834 7.834 7.438 0.396 RESID 64 (V): N 119.517 119.517 118.048 1.469 RESID 64 (V): HA 3.517 3.517 3.622 -0.105 RESID 64 (V): C 179.711 179.711 177.593 2.118 RESID 64 (V): CA 66.214 66.214 66.547 -0.333 RESID 64 (V): CB 31.623 31.623 31.491 0.132 RESID 64 (V): H 8.505 8.505 7.568 0.937 RESID 65 (N): N 119.510 119.510 116.083 3.427 RESID 65 (N): HA 4.443 4.443 4.459 -0.016 RESID 65 (N): C 177.042 177.042 176.420 0.622 RESID 65 (N): CA 55.956 55.956 55.455 0.501 RESID 65 (N): CB 38.308 38.308 38.320 -0.012 RESID 65 (N): H 8.104 8.104 7.630 0.474 RESID 66 (Q): N 116.880 116.880 117.205 -0.325 RESID 66 (Q): HA 4.247 4.247 4.306 -0.059 RESID 66 (Q): C 176.836 176.836 177.051 -0.215 RESID 66 (Q): CA 56.373 56.373 56.901 -0.528 RESID 66 (Q): CB 29.380 29.380 29.941 -0.561 RESID 66 (Q): H 7.936 7.936 7.547 0.389 RESID 67 (G): N 108.555 108.555 107.394 1.161 RESID 67 (G): C 174.530 174.530 173.826 0.704 RESID 67 (G): CA 46.264 46.264 44.487 1.776 RESID 67 (G): H 7.878 7.878 7.753 0.125 RESID 68 (D): N 119.205 119.205 122.449 -3.244 RESID 68 (D): HA 4.768 4.768 4.796 -0.028 RESID 68 (D): C 175.429 175.429 175.774 -0.345 RESID 68 (D): CA 52.329 52.329 54.448 -2.119 RESID 68 (D): CB 40.169 40.169 41.610 -1.441 RESID 68 (D): H 7.719 7.719 7.755 -0.036 RESID 69 (A): N 127.348 127.348 128.375 -1.027 RESID 69 (A): HA 3.926 3.926 4.136 -0.210 RESID 69 (A): C 180.433 180.433 178.782 1.651 RESID 69 (A): CA 55.674 55.674 54.545 1.129 RESID 69 (A): CB 19.046 19.046 19.005 0.041 RESID 69 (A): H 8.192 8.192 8.753 -0.561 RESID 70 (T): N 114.481 114.481 114.481 0.000 RESID 70 (T): HA 4.002 4.002 4.128 -0.126 RESID 70 (T): C 176.469 176.469 176.774 -0.305 RESID 70 (T): CA 66.005 66.005 66.072 -0.067 RESID 70 (T): CB 68.600 68.600 68.650 -0.050 RESID 70 (T): H 8.411 8.411 8.498 -0.087 RESID 71 (R): N 123.465 123.465 120.989 2.476 RESID 71 (R): HA 4.146 4.146 4.528 -0.382 RESID 71 (R): C 178.134 178.134 178.742 -0.608 RESID 71 (R): CA 58.685 58.685 58.896 -0.211 RESID 71 (R): CB 30.608 30.608 30.009 0.598 RESID 71 (R): H 7.479 7.479 7.973 -0.494 RESID 72 (V): N 118.464 118.464 120.388 -1.924 RESID 72 (V): HA 3.317 3.317 3.751 -0.434 RESID 72 (V): C 176.705 176.705 177.558 -0.853 RESID 72 (V): CA 67.074 67.074 66.623 0.451 RESID 72 (V): CB 31.990 31.990 31.939 0.051 RESID 72 (V): H 8.226 8.226 7.488 0.738 RESID 73 (A): N 118.705 118.705 122.416 -3.711 RESID 73 (A): HA 4.004 4.004 4.050 -0.046 RESID 73 (A): C 180.225 180.225 179.164 1.061 RESID 73 (A): CA 55.396 55.396 55.310 0.085 RESID 73 (A): CB 18.051 18.051 18.506 -0.455 RESID 73 (A): H 7.569 7.569 7.865 -0.296 RESID 74 (W): N 117.992 117.992 119.564 -1.572 RESID 74 (W): HA 4.290 4.290 4.392 -0.102 RESID 74 (W): C 179.152 179.152 177.173 1.979 RESID 74 (W): CA 61.147 61.147 59.493 1.653 RESID 74 (W): CB 29.408 29.408 29.455 -0.047 RESID 74 (W): H 7.698 7.698 8.127 -0.429 RESID 75 (L): N 120.018 120.018 120.560 -0.542 RESID 75 (L): HA 3.802 3.802 3.616 0.186 RESID 75 (L): C 179.167 179.167 178.820 0.347 RESID 75 (L): CA 57.770 57.770 56.362 1.408 RESID 75 (L): CB 43.478 43.478 40.603 2.875 RESID 75 (L): H 8.701 8.701 7.471 1.230 RESID 76 (A): N 121.674 121.674 122.017 -0.343 RESID 76 (A): HA 3.849 3.849 3.941 -0.092 RESID 76 (A): C 179.966 179.966 179.829 0.137 RESID 76 (A): CA 55.837 55.837 55.220 0.617 RESID 76 (A): CB 18.139 18.139 18.194 -0.055 RESID 76 (A): H 8.918 8.918 8.012 0.906 RESID 77 (E): N 118.509 118.509 118.004 0.505 RESID 77 (E): HA 3.909 3.909 4.025 -0.116 RESID 77 (E): C 178.967 178.967 179.175 -0.208 RESID 77 (E): CA 59.363 59.363 59.172 0.191 RESID 77 (E): CB 29.436 29.436 29.618 -0.182 RESID 77 (E): H 7.495 7.495 7.980 -0.485 RESID 78 (R): N 121.040 121.040 119.461 1.579 RESID 78 (R): HA 3.796 3.796 4.003 -0.207 RESID 78 (R): C 178.108 178.108 178.343 -0.235 RESID 78 (R): CA 58.581 58.581 58.969 -0.389 RESID 78 (R): CB 29.491 29.491 29.948 -0.457 RESID 78 (R): H 7.709 7.709 7.621 0.088 RESID 79 (L): N 119.560 119.560 119.831 -0.271 RESID 79 (L): HA 4.253 4.253 4.102 0.151 RESID 79 (L): C 178.451 178.451 178.321 0.130 RESID 79 (L): CA 57.432 57.432 57.526 -0.094 RESID 79 (L): CB 41.446 41.446 42.044 -0.598 RESID 79 (L): H 8.562 8.562 7.916 0.646 RESID 80 (A): N 120.047 120.047 120.821 -0.774 RESID 80 (A): HA 3.822 3.822 4.010 -0.188 RESID 80 (A): C 179.778 179.778 179.382 0.396 RESID 80 (A): CA 56.013 56.013 54.927 1.086 RESID 80 (A): CB 17.750 17.750 18.028 -0.278 RESID 80 (A): H 8.073 8.073 7.596 0.477 RESID 81 (A): N 119.605 119.605 120.762 -1.157 RESID 81 (A): HA 4.121 4.121 4.354 -0.233 RESID 81 (A): C 180.969 180.969 179.727 1.242 RESID 81 (A): CA 55.027 55.027 54.373 0.654 RESID 81 (A): CB 18.265 18.265 18.613 -0.348 RESID 81 (A): H 7.517 7.517 7.581 -0.064 RESID 82 (Q): N 120.268 120.268 117.563 2.705 RESID 82 (Q): HA 3.577 3.577 4.034 -0.457 RESID 82 (Q): C 178.713 178.713 178.401 0.312 RESID 82 (Q): CA 59.724 59.724 58.506 1.218 RESID 82 (Q): CB 28.109 28.109 28.791 -0.682 RESID 82 (Q): H 8.290 8.290 7.670 0.620 RESID 83 (I): N 118.450 118.450 120.974 -2.524 RESID 83 (I): HA 3.541 3.541 3.618 -0.077 RESID 83 (I): C 177.811 177.811 177.855 -0.044 RESID 83 (I): CA 65.755 65.755 65.294 0.461 RESID 83 (I): CB 38.379 38.379 37.841 0.538 RESID 83 (I): H 8.779 8.779 7.623 1.156 RESID 84 (E): N 118.709 118.709 118.971 -0.262 RESID 84 (E): HA 3.953 3.953 4.008 -0.055 RESID 84 (E): C 178.940 178.940 179.089 -0.149 RESID 84 (E): CA 59.557 59.557 59.337 0.220 RESID 84 (E): CB 29.321 29.321 29.183 0.138 RESID 84 (E): H 7.885 7.885 7.719 0.166 RESID 85 (A): N 120.392 120.392 121.698 -1.306 RESID 85 (A): HA 4.156 4.156 4.203 -0.047 RESID 85 (A): C 181.291 181.291 179.678 1.613 RESID 85 (A): CA 55.262 55.262 54.753 0.509 RESID 85 (A): CB 18.839 18.839 18.717 0.122 RESID 85 (A): H 8.013 8.013 7.594 0.419 RESID 86 (L): N 118.589 118.589 118.040 0.549 RESID 86 (L): HA 4.051 4.051 4.070 -0.019 RESID 86 (L): C 178.323 178.323 179.370 -1.047 RESID 86 (L): CA 58.121 58.121 57.289 0.832 RESID 86 (L): CB 42.757 42.757 42.081 0.676 RESID 86 (L): H 8.266 8.266 8.021 0.245 RESID 87 (Q): N 119.915 119.915 117.480 2.435 RESID 87 (Q): HA 3.716 3.716 4.031 -0.315 RESID 87 (Q): C 178.971 178.971 177.985 0.986 RESID 87 (Q): CA 59.810 59.810 58.873 0.937 RESID 87 (Q): CB 28.316 28.316 28.639 -0.323 RESID 87 (Q): H 8.933 8.933 7.893 1.040 RESID 88 (R): N 118.312 118.312 118.751 -0.439 RESID 88 (R): HA 4.058 4.058 4.184 -0.126 RESID 88 (R): C 179.306 179.306 178.364 0.942 RESID 88 (R): CA 59.434 59.434 58.850 0.584 RESID 88 (R): CB 30.288 30.288 30.648 -0.360 RESID 88 (R): H 7.975 7.975 7.722 0.253 RESID 89 (E): N 119.678 119.678 119.428 0.250 RESID 89 (E): HA 4.180 4.180 4.190 -0.010 RESID 89 (E): C 178.781 178.781 178.386 0.395 RESID 89 (E): CA 58.180 58.180 58.855 -0.675 RESID 89 (E): CB 29.526 29.526 29.728 -0.202 RESID 89 (E): H 7.729 7.729 7.680 0.049 RESID 90 (A): N 121.010 121.010 121.564 -0.554 RESID 90 (A): HA 3.918 3.918 4.138 -0.220 RESID 90 (A): C 177.601 177.601 178.826 -1.225 RESID 90 (A): CA 54.499 54.499 54.563 -0.064 RESID 90 (A): CB 18.320 18.320 18.462 -0.142 RESID 90 (A): H 8.294 8.294 7.967 0.327 RESID 91 (A): N 119.888 119.888 121.115 -1.227 RESID 91 (A): HA 4.167 4.167 4.118 0.049 RESID 91 (A): C 179.459 179.459 179.499 -0.040 RESID 91 (A): CA 54.453 54.453 54.905 -0.452 RESID 91 (A): CB 18.452 18.452 18.488 -0.036 RESID 91 (A): H 7.809 7.809 7.656 0.153 RESID 92 (T): N 112.361 112.361 111.684 0.677 RESID 92 (T): HA 4.079 4.079 4.010 0.069 RESID 92 (T): C 175.581 175.581 176.329 -0.748 RESID 92 (T): CA 64.462 64.462 64.833 -0.371 RESID 92 (T): CB 69.311 69.311 68.181 1.130 RESID 92 (T): H 7.746 7.746 7.589 0.157 RESID 93 (A): N 124.435 124.435 124.993 -0.558 RESID 93 (A): HA 4.160 4.160 4.022 0.138 RESID 93 (A): C 178.916 178.916 179.387 -0.471 RESID 93 (A): CA 54.192 54.192 54.508 -0.316 RESID 93 (A): CB 19.195 19.195 18.354 0.841 RESID 93 (A): H 8.014 8.014 7.505 0.509 RESID 94 (T): N 111.825 111.825 109.287 2.538 RESID 94 (T): HA 4.081 4.081 4.227 -0.146 RESID 94 (T): C 175.073 175.073 174.880 0.193 RESID 94 (T): CA 63.792 63.792 63.851 -0.059 RESID 94 (T): CB 69.500 69.500 68.854 0.646 RESID 94 (T): H 7.831 7.831 7.861 -0.030 RESID 95 (L): N 122.996 122.996 119.845 3.151 RESID 95 (L): HA 4.220 4.220 4.377 -0.157 RESID 95 (L): C 177.650 177.650 177.896 -0.246 RESID 95 (L): CA 56.214 56.214 55.200 1.014 RESID 95 (L): CB 42.163 42.163 42.327 -0.164 RESID 95 (L): H 7.725 7.725 7.091 0.634 RESID 96 (R): N 119.935 119.935 119.612 0.323 RESID 96 (R): CA 56.498 56.498 57.058 -0.560 RESID 96 (R): CB 30.354 30.354 28.499 1.855 RESID 96 (R): H 7.986 7.986 7.471 0.515 RESID 97 (R): HA 4.214 4.214 4.355 -0.141 RESID 97 (R): C 176.534 176.534 176.826 -0.292 RESID 97 (R): CA 57.993 57.993 56.319 1.674 RESID 97 (R): CB 30.462 30.462 30.382 0.080 RESID 98 (H): N 120.885 120.885 116.489 4.396 RESID 98 (H): HA 4.531 4.531 4.483 0.048 RESID 98 (H): C 175.616 175.616 174.364 1.252 RESID 98 (H): CA 56.712 56.712 56.793 -0.081 RESID 98 (H): CB 30.436 30.436 30.188 0.248 RESID 98 (H): H 7.985 7.985 7.785 0.200 RESID 99 (E): N 121.579 121.579 118.223 3.356 RESID 99 (E): HA 4.170 4.170 4.386 -0.216 RESID 99 (E): C 176.359 176.359 175.961 0.398 RESID 99 (E): CA 57.113 57.113 56.512 0.601 RESID 99 (E): CB 30.204 30.204 30.788 -0.584 RESID 99 (E): H 8.333 8.333 7.815 0.518 RESID 100 (N): N 118.944 118.944 117.298 1.646 RESID 100 (N): HA 4.622 4.622 4.735 -0.113 RESID 100 (N): C 175.239 175.239 175.029 0.210 RESID 100 (N): CA 53.455 53.455 53.793 -0.338 RESID 100 (N): CB 38.866 38.866 38.727 0.139 RESID 100 (N): H 8.394 8.394 8.802 -0.408 RESID 101 (A): N 123.286 123.286 123.185 0.101 RESID 101 (A): HA 4.161 4.161 4.215 -0.054 RESID 101 (A): C 177.232 177.232 178.535 -1.303 RESID 101 (A): CA 53.210 53.210 53.828 -0.618 RESID 101 (A): CB 19.177 19.177 18.503 0.674 RESID 101 (A): H 8.063 8.063 8.422 -0.359 RESID 102 (H): N 116.894 116.894 116.527 0.367 RESID 102 (H): HA 4.556 4.556 4.494 0.062 RESID 102 (H): C 178.255 178.255 177.501 0.754 RESID 102 (H): CA 58.376 58.376 58.656 -0.280 RESID 102 (H): CB 30.152 30.152 30.510 -0.358 RESID 102 (H): H 8.200 8.200 8.044 0.156 RESID 103 (L): N 124.186 124.186 120.315 3.871 RESID 103 (L): HA 4.090 4.090 4.615 -0.525 RESID 103 (L): CA 58.459 58.459 57.792 0.667 RESID 103 (L): CB 41.211 41.211 40.933 0.278 RESID 103 (L): H 8.661 8.661 8.406 0.255 RESID 104 (P): HA 4.309 4.309 4.304 0.005 RESID 104 (P): C 177.863 177.863 177.790 0.073 RESID 104 (P): CA 64.059 64.059 64.478 -0.419 RESID 104 (P): CB 31.861 31.861 30.716 1.145 RESID 105 (G): N 108.757 108.757 105.341 3.416 RESID 105 (G): C 175.315 175.315 174.956 0.359 RESID 105 (G): CA 46.047 46.047 44.277 1.770 RESID 105 (G): H 8.699 8.699 8.485 0.214 RESID 106 (G): N 108.954 108.954 110.432 -1.478 RESID 106 (G): CA 46.566 46.566 45.270 1.296 RESID 106 (G): H 8.267 8.267 8.212 0.055 RESID 108 (L): HA 4.004 4.004 4.031 -0.027 RESID 108 (L): C 178.535 178.535 178.454 0.081 RESID 108 (L): CA 57.940 57.940 58.004 -0.064 RESID 108 (L): CB 42.040 42.040 41.577 0.463 RESID 109 (H): N 117.872 117.872 117.419 0.453 RESID 109 (H): HA 4.074 4.074 4.324 -0.250 RESID 109 (H): C 178.079 178.079 177.036 1.043 RESID 109 (H): CA 60.604 60.604 60.123 0.481 RESID 109 (H): CB 30.100 30.100 29.633 0.467 RESID 109 (H): H 8.122 8.122 8.517 -0.395 RESID 110 (A): N 122.573 122.573 121.104 1.469 RESID 110 (A): HA 4.144 4.144 4.189 -0.045 RESID 110 (A): C 179.952 179.952 180.027 -0.075 RESID 110 (A): CA 54.979 54.979 54.739 0.240 RESID 110 (A): CB 17.982 17.982 18.592 -0.610 RESID 110 (A): H 7.850 7.850 8.682 -0.832 RESID 111 (R): N 119.357 119.357 119.014 0.343 RESID 111 (R): HA 3.888 3.888 4.257 -0.369 RESID 111 (R): C 177.596 177.596 178.982 -1.386 RESID 111 (R): CA 58.417 58.417 58.741 -0.324 RESID 111 (R): CB 30.090 30.090 30.119 -0.029 RESID 111 (R): H 7.904 7.904 7.752 0.152 RESID 112 (L): N 119.046 119.046 119.838 -0.792 RESID 112 (L): HA 4.013 4.013 4.035 -0.022 RESID 112 (L): C 178.001 178.001 178.749 -0.748 RESID 112 (L): CA 58.597 58.597 58.382 0.215 RESID 112 (L): CB 41.529 41.529 41.932 -0.403 RESID 112 (L): H 8.174 8.174 8.248 -0.074 RESID 113 (A): N 119.436 119.436 119.612 -0.176 RESID 113 (A): CA 55.060 55.060 54.786 0.274 RESID 113 (A): CB 17.887 17.887 18.651 -0.764 RESID 113 (A): H 7.676 7.676 7.853 -0.177 RESID 121 (R): HA 4.077 4.077 4.120 -0.043 RESID 121 (R): C 179.291 179.291 178.592 0.699 RESID 121 (R): CA 59.527 59.527 58.786 0.741 RESID 121 (R): CB 30.210 30.210 30.102 0.108 RESID 122 (L): N 121.026 121.026 119.771 1.255 RESID 122 (L): HA 3.966 3.966 4.087 -0.121 RESID 122 (L): C 179.517 179.517 179.209 0.308 RESID 122 (L): CA 58.000 58.000 57.686 0.314 RESID 122 (L): CB 42.883 42.883 41.870 1.013 RESID 122 (L): H 8.661 8.661 7.581 1.080 RESID 123 (L): N 119.671 119.671 118.948 0.723 RESID 123 (L): HA 3.901 3.901 4.011 -0.110 RESID 123 (L): C 179.233 179.233 178.435 0.798 RESID 123 (L): CA 58.229 58.229 57.434 0.795 RESID 123 (L): CB 42.000 42.000 41.701 0.299 RESID 123 (L): H 8.579 8.579 7.683 0.896 RESID 124 (A): N 121.750 121.750 122.474 -0.724 RESID 124 (A): HA 4.178 4.178 3.978 0.200 RESID 124 (A): C 181.255 181.255 179.626 1.629 RESID 124 (A): CA 55.338 55.338 55.014 0.324 RESID 124 (A): CB 17.837 17.837 18.008 -0.171 RESID 124 (A): H 7.780 7.780 7.476 0.304 RESID 125 (M): N 118.687 118.687 117.116 1.571 RESID 125 (M): HA 4.127 4.127 4.074 0.053 RESID 125 (M): C 178.615 178.615 178.698 -0.083 RESID 125 (M): CA 59.278 59.278 59.156 0.122 RESID 125 (M): CB 34.085 34.085 32.680 1.405 RESID 125 (M): H 8.104 8.104 7.720 0.384 RESID 126 (K): N 121.762 121.762 118.676 3.086 RESID 126 (K): HA 3.700 3.700 3.983 -0.283 RESID 126 (K): C 177.479 177.479 179.139 -1.660 RESID 126 (K): CA 60.775 60.775 59.381 1.394 RESID 126 (K): CB 32.952 32.952 32.034 0.918 RESID 126 (K): H 8.824 8.824 7.631 1.193 RESID 127 (N): N 117.520 117.520 118.216 -0.696 RESID 127 (N): CA 56.627 56.627 56.353 0.273 RESID 127 (N): CB 38.716 38.716 38.724 -0.008 RESID 127 (N): H 8.578 8.578 7.989 0.589 RESID 130 (E): C 179.911 179.911 179.290 0.621 RESID 130 (E): CA 60.226 60.226 59.424 0.802 RESID 131 (Q): N 120.204 120.204 118.083 2.121 RESID 131 (Q): HA 4.075 4.075 4.118 -0.043 RESID 131 (Q): C 178.766 178.766 178.616 0.150 RESID 131 (Q): CA 59.058 59.058 58.683 0.375 RESID 131 (Q): CB 28.111 28.111 28.830 -0.719 RESID 131 (Q): H 7.990 7.990 7.670 0.320 RESID 132 (R): N 118.672 118.672 118.368 0.304 RESID 132 (R): CA 58.869 58.869 58.847 0.022 RESID 132 (R): CB 30.943 30.943 30.445 0.498 RESID 132 (R): H 7.697 7.697 7.554 0.143 RESID 134 (A): HA 3.900 3.900 3.954 -0.054 RESID 134 (A): C 178.828 178.828 178.919 -0.091 RESID 134 (A): CA 54.432 54.432 55.110 -0.678 RESID 134 (A): CB 18.043 18.043 18.420 -0.377 RESID 135 (E): N 115.151 115.151 116.795 -1.644 RESID 135 (E): HA 4.027 4.027 4.230 -0.203 RESID 135 (E): C 177.360 177.360 178.281 -0.921 RESID 135 (E): CA 58.338 58.338 57.694 0.644 RESID 135 (E): CB 30.388 30.388 29.858 0.530 RESID 135 (E): H 7.148 7.148 8.000 -0.852 RESID 136 (R): N 116.876 116.876 118.906 -2.030 RESID 136 (R): HA 4.219 4.219 4.314 -0.095 RESID 136 (R): C 175.302 175.302 176.345 -1.043 RESID 136 (R): CA 56.057 56.057 56.351 -0.294 RESID 136 (R): CB 31.929 31.929 30.729 1.200 RESID 136 (R): H 7.712 7.712 7.502 0.210 RESID 137 (H): N 120.683 120.683 117.865 2.818 RESID 137 (H): HA 3.452 3.452 4.362 -0.910 RESID 137 (H): C 174.329 174.329 173.740 0.589 RESID 137 (H): CA 55.542 55.542 57.330 -1.788 RESID 137 (H): CB 26.790 26.790 28.278 -1.488 RESID 137 (H): H 8.557 8.557 8.067 0.490 RESID 138 (D): N 121.628 121.628 124.096 -2.468 RESID 138 (D): HA 4.950 4.950 5.077 -0.127 RESID 138 (D): CA 52.035 52.035 51.584 0.451 RESID 138 (D): CB 43.368 43.368 43.276 0.092 RESID 138 (D): H 7.174 7.174 8.235 -1.061 RESID 139 (P): HA 4.510 4.510 4.277 0.233 RESID 139 (P): C 179.265 179.265 177.499 1.766 RESID 139 (P): CA 64.951 64.951 63.990 0.961 RESID 139 (P): CB 32.417 32.417 31.892 0.525 RESID 140 (Q): N 118.823 118.823 118.660 0.163 RESID 140 (Q): HA 4.088 4.088 3.975 0.113 RESID 140 (Q): C 179.061 179.061 177.556 1.505 RESID 140 (Q): CA 58.815 58.815 58.612 0.203 RESID 140 (Q): CB 27.887 27.887 28.238 -0.351 RESID 140 (Q): H 8.669 8.669 7.873 0.796 RESID 141 (L): N 120.109 120.109 118.982 1.127 RESID 141 (L): HA 4.151 4.151 3.917 0.234 RESID 141 (L): C 178.743 178.743 178.491 0.252 RESID 141 (L): CA 57.359 57.359 57.583 -0.224 RESID 141 (L): CB 42.759 42.759 41.595 1.164 RESID 141 (L): H 7.661 7.661 7.588 0.073 RESID 142 (A): N 120.460 120.460 120.896 -0.436 RESID 142 (A): HA 3.613 3.613 4.047 -0.434 RESID 142 (A): C 180.268 180.268 179.578 0.690 RESID 142 (A): CA 55.433 55.433 54.645 0.788 RESID 142 (A): CB 17.591 17.591 18.484 -0.893 RESID 142 (A): H 7.437 7.437 7.379 0.058 RESID 143 (R): N 117.259 117.259 118.549 -1.290 RESID 143 (R): CA 59.331 59.331 59.682 -0.351 RESID 143 (R): H 7.534 7.534 7.686 -0.152 RESID 144 (E): C 179.443 179.443 179.108 0.335 RESID 144 (E): CA 59.745 59.745 59.114 0.631 RESID 144 (E): H 7.810 7.810 8.087 -0.277 RESID 145 (I): N 121.035 121.035 119.116 1.919 RESID 145 (I): HA 3.410 3.410 3.702 -0.292 RESID 145 (I): C 177.819 177.819 177.917 -0.098 RESID 145 (I): CA 66.770 66.770 65.266 1.504 RESID 145 (I): CB 38.000 38.000 37.975 0.025 RESID 145 (I): H 8.316 8.316 8.334 -0.018 RESID 146 (T): N 116.220 116.220 115.912 0.308 RESID 146 (T): HA 3.983 3.983 3.939 0.044 RESID 146 (T): C 176.625 176.625 175.864 0.761 RESID 146 (T): CA 66.794 66.794 67.294 -0.500 RESID 146 (T): CB 68.784 68.784 68.510 0.274 RESID 146 (T): H 7.952 7.952 7.551 0.401 RESID 147 (A): N 123.814 123.814 123.863 -0.049 RESID 147 (A): CA 55.152 55.152 54.873 0.279 RESID 147 (A): CB 18.042 18.042 18.285 -0.243 RESID 147 (A): H 7.770 7.770 7.466 0.304 RESID 149 (D): HA 4.467 4.467 4.367 0.100 RESID 149 (D): C 179.324 179.324 178.577 0.747 RESID 149 (D): CA 56.626 56.626 58.339 -1.713 RESID 149 (D): CB 40.891 40.891 40.856 0.035 RESID 150 (E): N 120.914 120.914 119.888 1.026 RESID 150 (E): HA 4.071 4.071 4.146 -0.075 RESID 150 (E): C 179.556 179.556 179.038 0.518 RESID 150 (E): CA 59.908 59.908 58.925 0.983 RESID 150 (E): CB 29.215 29.215 29.759 -0.543 RESID 150 (E): H 7.982 7.982 7.629 0.353 RESID 151 (R): N 119.607 119.607 119.158 0.449 RESID 151 (R): HA 3.935 3.935 4.138 -0.203 RESID 151 (R): C 179.660 179.660 178.947 0.713 RESID 151 (R): CA 59.742 59.742 58.194 1.548 RESID 151 (R): CB 30.972 30.972 30.004 0.968 RESID 151 (R): H 7.841 7.841 7.508 0.333 RESID 152 (L): N 123.664 123.664 119.946 3.718 RESID 152 (L): HA 3.856 3.856 4.197 -0.341 RESID 152 (L): C 178.669 178.669 177.938 0.731 RESID 152 (L): CA 58.514 58.514 58.593 -0.079 RESID 152 (L): CB 42.154 42.154 41.850 0.304 RESID 152 (L): H 8.990 8.990 8.069 0.921 RESID 153 (T): N 118.182 118.182 112.537 5.645 RESID 153 (T): HA 3.820 3.820 4.170 -0.350 RESID 153 (T): C 177.109 177.109 176.584 0.525 RESID 153 (T): CA 67.143 67.143 65.623 1.520 RESID 153 (T): CB 68.466 68.466 68.350 0.116 RESID 153 (T): H 8.466 8.466 7.655 0.811 RESID 154 (R): N 121.725 121.725 122.004 -0.279 RESID 154 (R): HA 4.039 4.039 4.224 -0.185 RESID 154 (R): C 178.900 178.900 178.268 0.632 RESID 154 (R): CA 59.984 59.984 59.094 0.890 RESID 154 (R): H 7.819 7.819 8.178 -0.359 RESID 155 (C): N 121.649 121.649 118.117 3.532 RESID 155 (C): HA 4.081 4.081 4.192 -0.111 RESID 155 (C): C 176.250 176.250 176.290 -0.040 RESID 155 (C): CA 62.185 62.185 60.952 1.233 RESID 155 (C): CB 26.681 26.681 26.914 -0.233 RESID 155 (C): H 8.348 8.348 8.048 0.300 RESID 156 (R): N 119.140 119.140 119.721 -0.581 RESID 156 (R): HA 3.909 3.909 3.770 0.139 RESID 156 (R): C 179.713 179.713 178.430 1.283 RESID 156 (R): CA 60.642 60.642 59.875 0.767 RESID 156 (R): CB 29.554 29.554 30.024 -0.470 RESID 156 (R): H 8.750 8.750 7.505 1.245 RESID 157 (T): N 118.686 118.686 115.027 3.659 RESID 157 (T): HA 4.212 4.212 4.070 0.142 RESID 157 (T): C 175.633 175.633 175.907 -0.274 RESID 157 (T): CA 66.644 66.644 66.163 0.480 RESID 157 (T): CB 68.616 68.616 68.184 0.432 RESID 157 (T): H 8.262 8.262 7.549 0.713 RESID 158 (A): N 125.837 125.837 123.954 1.883 RESID 158 (A): C 181.302 181.302 179.686 1.616 RESID 158 (A): CA 55.429 55.429 54.833 0.596 RESID 158 (A): CB 16.778 16.778 18.048 -1.270 RESID 158 (A): H 7.578 7.578 7.424 0.154 RESID 159 (I): N 122.301 122.301 119.768 2.533 RESID 159 (I): HA 3.384 3.384 3.641 -0.257 RESID 159 (I): C 176.987 176.987 178.038 -1.051 RESID 159 (I): CA 66.971 66.971 64.765 2.206 RESID 159 (I): H 8.488 8.488 7.645 0.843 RESID 160 (A): N 122.204 122.204 122.243 -0.039 RESID 160 (A): CA 55.284 55.284 54.806 0.478 RESID 160 (A): CB 17.952 17.952 18.569 -0.617 RESID 160 (A): H 7.918 7.918 8.212 -0.294 RESID 164 (R): HA 4.101 4.101 4.355 -0.254 RESID 164 (R): C 178.642 178.642 178.410 0.232 RESID 164 (R): CA 58.824 58.824 59.115 -0.291 RESID 164 (R): CB 30.200 30.200 30.244 -0.044 RESID 164 (R): H 7.960 7.960 7.607 0.353 RESID 165 (A): N 122.080 122.080 121.648 0.432 RESID 165 (A): HA 4.117 4.117 4.185 -0.068 RESID 165 (A): C 180.031 180.031 178.940 1.091 RESID 165 (A): CA 54.751 54.751 54.564 0.187 RESID 165 (A): CB 18.680 18.680 18.416 0.264 RESID 165 (A): H 7.642 7.642 7.504 0.138 RESID 166 (L): N 118.952 118.952 117.387 1.565 RESID 166 (L): CA 57.102 57.102 56.831 0.271 RESID 166 (L): CB 42.559 42.559 42.040 0.519 RESID 166 (L): H 7.997 7.997 7.492 0.505 RESID 167 (E): HA 4.037 4.037 4.087 -0.050 RESID 167 (E): C 177.524 177.524 178.364 -0.840 RESID 167 (E): CA 58.378 58.378 58.684 -0.305 RESID 167 (E): CB 29.797 29.797 29.661 0.136 RESID 168 (R): N 117.043 117.043 118.449 -1.406 RESID 168 (R): HA 4.228 4.228 4.322 -0.094 RESID 168 (R): C 176.836 176.836 178.187 -1.351 RESID 168 (R): CA 57.002 57.002 57.543 -0.541 RESID 168 (R): CB 30.553 30.553 31.008 -0.455 RESID 168 (R): H 7.561 7.561 7.634 -0.073 RESID 169 (I): N 118.035 118.035 114.745 3.290 RESID 169 (I): HA 4.218 4.218 3.840 0.378 RESID 169 (I): C 176.330 176.330 176.874 -0.544 RESID 169 (I): CA 61.797 61.797 62.784 -0.987 RESID 169 (I): CB 38.625 38.625 37.233 1.392 RESID 169 (I): H 7.581 7.581 8.349 -0.768 RESID 170 (T): N 116.777 116.777 113.707 3.070 RESID 170 (T): HA 4.284 4.284 4.201 0.083 RESID 170 (T): C 173.561 173.561 174.509 -0.948 RESID 170 (T): CA 62.181 62.181 63.392 -1.211 RESID 170 (T): CB 69.953 69.953 69.165 0.788 RESID 170 (T): H 7.915 7.915 7.795 0.120 N HA C CA CB H RESID 5 (L): 2.552 ----- ----- -0.014 -0.249 0.042 RESID 6 (L): ----- ----- -0.237 -0.049 0.218 ----- RESID 7 (L): -0.350 -0.161 -1.202 0.736 0.916 0.238 RESID 8 (Q): -1.525 -0.118 0.135 -0.510 -0.360 -0.001 RESID 9 (S): -2.794 -0.018 -3.015 -1.027 -0.052 0.377 RESID 10 (L): -0.911 ----- -1.039 -0.100 -0.565 -0.027 RESID 11 (K): 1.665 -0.162 0.664 1.538 0.450 0.556 RESID 12 (T): 0.065 -0.161 0.605 0.472 0.610 0.261 RESID 13 (R): 0.733 0.023 0.656 0.328 1.329 0.252 RESID 14 (V): 0.873 -0.240 0.026 0.795 -0.463 1.113 RESID 15 (A): 1.145 0.055 0.548 0.666 -0.420 0.168 RESID 16 (A): -0.330 -0.506 -2.302 0.226 -0.466 -0.043 RESID 17 (L): 1.056 0.083 0.207 -0.042 0.429 0.238 RESID 18 (H): -0.325 -0.079 1.087 0.107 -1.362 0.119 RESID 19 (T): 3.059 -0.007 -0.417 1.179 -0.107 -0.120 RESID 20 (L): 0.669 -0.233 1.197 1.538 0.418 0.257 RESID 21 (I): 2.657 -0.299 0.696 2.068 -0.681 1.229 RESID 22 (G): -1.774 ----- ----- 1.416 ----- -0.432 RESID 23 (P): ----- 0.269 -0.114 0.566 1.091 ----- RESID 24 (L): -0.286 -0.312 0.188 -0.688 1.449 0.305 RESID 25 (A): -0.492 -0.346 0.010 -0.069 0.700 0.264 RESID 26 (S): -1.143 -0.415 -0.405 -0.752 -0.604 -0.200 RESID 27 (Q): 1.421 ----- ----- 2.113 -1.490 0.172 RESID 30 (F): ----- -0.053 -0.243 -2.553 3.104 ----- RESID 31 (S): -0.051 ----- ----- 2.872 -2.067 1.981 RESID 32 (P): ----- -0.052 -0.120 0.279 -0.036 ----- RESID 33 (R): -2.598 -0.182 1.069 -0.001 -0.059 -0.312 RESID 34 (F): -0.374 -0.079 0.614 0.853 0.126 -0.267 RESID 35 (D): 0.640 -0.403 -0.812 -0.794 -2.803 -1.079 RESID 36 (R): 0.260 -0.939 0.142 1.252 -0.280 -0.803 RESID 37 (Q): -2.698 0.005 -0.318 -0.573 -0.905 0.059 RESID 38 (L): -0.833 -0.407 -1.861 0.116 0.160 -0.739 RESID 39 (F): -2.716 -0.071 -0.104 -0.239 -0.145 0.271 RESID 40 (A): 1.833 -0.371 3.792 1.972 -0.062 2.823 RESID 41 (C): -1.217 -0.672 -0.944 1.453 -2.329 1.100 RESID 42 (R): -2.186 0.144 0.542 -1.035 0.843 -0.536 RESID 43 (G): -0.529 ----- 0.330 0.585 ----- -0.054 RESID 44 (A): -1.805 -0.092 1.279 0.021 0.951 0.068 RESID 45 (R): -5.769 0.023 1.989 -1.559 -0.784 0.008 RESID 46 (L): 0.278 -0.197 0.747 1.176 -0.610 0.762 RESID 47 (G): -3.010 ----- 0.040 -0.235 ----- 0.608 RESID 48 (D): 0.172 -0.206 0.281 0.633 -0.562 0.013 RESID 49 (Y): 0.441 -0.411 -0.388 -0.160 -1.054 -0.198 RESID 50 (L): 0.414 -0.094 -1.293 0.750 0.270 -0.330 RESID 51 (T): 1.365 -0.224 -0.770 -0.176 -0.007 0.305 RESID 52 (E): 1.786 -0.025 0.502 1.866 -0.723 -0.330 RESID 53 (A): 0.567 0.170 -0.137 0.529 -1.289 0.483 RESID 54 (E): -2.028 -0.180 0.856 1.097 -0.840 0.293 RESID 55 (E): 4.030 -0.208 0.401 0.939 -0.539 0.821 RESID 56 (S): 3.032 -0.521 0.306 1.388 0.666 1.272 RESID 57 (L): 0.796 -0.150 -0.086 0.492 -1.266 0.469 RESID 58 (T): 5.804 -0.045 1.048 1.268 0.339 0.408 RESID 59 (H): 0.761 ----- ----- -0.950 0.183 0.610 RESID 61 (E): ----- -0.241 -0.302 1.168 0.075 ----- RESID 62 (A): -1.165 0.089 -0.215 0.833 -0.706 0.369 RESID 63 (A): 0.242 0.182 0.575 0.743 -0.108 0.396 RESID 64 (V): 1.469 -0.105 2.118 -0.333 0.132 0.937 RESID 65 (N): 3.427 -0.016 0.622 0.501 -0.012 0.474 RESID 66 (Q): -0.325 -0.059 -0.215 -0.528 -0.561 0.389 RESID 67 (G): 1.161 ----- 0.704 1.776 ----- 0.125 RESID 68 (D): -3.244 -0.028 -0.345 -2.119 -1.441 -0.036 RESID 69 (A): -1.027 -0.210 1.651 1.129 0.041 -0.561 RESID 70 (T): 0.000 -0.126 -0.305 -0.067 -0.050 -0.087 RESID 71 (R): 2.476 -0.382 -0.608 -0.211 0.598 -0.494 RESID 72 (V): -1.924 -0.434 -0.853 0.451 0.051 0.738 RESID 73 (A): -3.711 -0.046 1.061 0.085 -0.455 -0.296 RESID 74 (W): -1.572 -0.102 1.979 1.653 -0.047 -0.429 RESID 75 (L): -0.542 0.186 0.347 1.408 2.875 1.230 RESID 76 (A): -0.343 -0.092 0.137 0.617 -0.055 0.906 RESID 77 (E): 0.505 -0.116 -0.208 0.191 -0.182 -0.485 RESID 78 (R): 1.579 -0.207 -0.235 -0.389 -0.457 0.088 RESID 79 (L): -0.271 0.151 0.130 -0.094 -0.598 0.646 RESID 80 (A): -0.774 -0.188 0.396 1.086 -0.278 0.477 RESID 81 (A): -1.157 -0.233 1.242 0.654 -0.348 -0.064 RESID 82 (Q): 2.705 -0.457 0.312 1.218 -0.682 0.620 RESID 83 (I): -2.524 -0.077 -0.044 0.461 0.538 1.156 RESID 84 (E): -0.262 -0.055 -0.149 0.220 0.138 0.166 RESID 85 (A): -1.306 -0.047 1.613 0.509 0.122 0.419 RESID 86 (L): 0.549 -0.019 -1.047 0.832 0.676 0.245 RESID 87 (Q): 2.435 -0.315 0.986 0.937 -0.323 1.040 RESID 88 (R): -0.439 -0.126 0.942 0.584 -0.360 0.253 RESID 89 (E): 0.250 -0.010 0.395 -0.675 -0.202 0.049 RESID 90 (A): -0.554 -0.220 -1.225 -0.064 -0.142 0.327 RESID 91 (A): -1.227 0.049 -0.040 -0.452 -0.036 0.153 RESID 92 (T): 0.677 0.069 -0.748 -0.371 1.130 0.157 RESID 93 (A): -0.558 0.138 -0.471 -0.316 0.841 0.509 RESID 94 (T): 2.538 -0.146 0.193 -0.059 0.646 -0.030 RESID 95 (L): 3.151 -0.157 -0.246 1.014 -0.164 0.634 RESID 96 (R): 0.323 ----- ----- -0.560 1.855 0.515 RESID 97 (R): ----- -0.141 -0.292 1.674 0.080 ----- RESID 98 (H): 4.396 0.048 1.252 -0.081 0.248 0.200 RESID 99 (E): 3.356 -0.216 0.398 0.601 -0.584 0.518 RESID 100 (N): 1.646 -0.113 0.210 -0.338 0.139 -0.408 RESID 101 (A): 0.101 -0.054 -1.303 -0.618 0.674 -0.359 RESID 102 (H): 0.367 0.062 0.754 -0.280 -0.358 0.156 RESID 103 (L): 3.871 -0.525 ----- 0.667 0.278 0.255 RESID 104 (P): ----- 0.005 0.073 -0.419 1.145 ----- RESID 105 (G): 3.416 ----- 0.359 1.770 ----- 0.214 RESID 106 (G): -1.478 ----- ----- 1.296 ----- 0.055 RESID 108 (L): ----- -0.027 0.081 -0.064 0.463 ----- RESID 109 (H): 0.453 -0.250 1.043 0.481 0.467 -0.395 RESID 110 (A): 1.469 -0.045 -0.075 0.240 -0.610 -0.832 RESID 111 (R): 0.343 -0.369 -1.386 -0.324 -0.029 0.152 RESID 112 (L): -0.792 -0.022 -0.748 0.215 -0.403 -0.074 RESID 113 (A): -0.176 ----- ----- 0.274 -0.764 -0.177 RESID 121 (R): ----- -0.043 0.699 0.741 0.108 ----- RESID 122 (L): 1.255 -0.121 0.308 0.314 1.013 1.080 RESID 123 (L): 0.723 -0.110 0.798 0.795 0.299 0.896 RESID 124 (A): -0.724 0.200 1.629 0.324 -0.171 0.304 RESID 125 (M): 1.571 0.053 -0.083 0.122 1.405 0.384 RESID 126 (K): 3.086 -0.283 -1.660 1.394 0.918 1.193 RESID 127 (N): -0.696 ----- ----- 0.273 -0.008 0.589 RESID 130 (E): ----- ----- 0.621 0.802 ----- ----- RESID 131 (Q): 2.121 -0.043 0.150 0.375 -0.719 0.320 RESID 132 (R): 0.304 ----- ----- 0.022 0.498 0.143 RESID 134 (A): ----- -0.054 -0.091 -0.678 -0.377 ----- RESID 135 (E): -1.644 -0.203 -0.921 0.644 0.530 -0.852 RESID 136 (R): -2.030 -0.095 -1.043 -0.294 1.200 0.210 RESID 137 (H): 2.818 -0.910 0.589 -1.788 -1.488 0.490 RESID 138 (D): -2.468 -0.127 ----- 0.451 0.092 -1.061 RESID 139 (P): ----- 0.233 1.766 0.961 0.525 ----- RESID 140 (Q): 0.163 0.113 1.505 0.203 -0.351 0.796 RESID 141 (L): 1.127 0.234 0.252 -0.224 1.164 0.073 RESID 142 (A): -0.436 -0.434 0.690 0.788 -0.893 0.058 RESID 143 (R): -1.290 ----- ----- -0.351 ----- -0.152 RESID 144 (E): ----- ----- 0.335 0.631 ----- -0.277 RESID 145 (I): 1.919 -0.292 -0.098 1.504 0.025 -0.018 RESID 146 (T): 0.308 0.044 0.761 -0.500 0.274 0.401 RESID 147 (A): -0.049 ----- ----- 0.279 -0.243 0.304 RESID 149 (D): ----- 0.100 0.747 -1.713 0.035 ----- RESID 150 (E): 1.026 -0.075 0.518 0.983 -0.543 0.353 RESID 151 (R): 0.449 -0.203 0.713 1.548 0.968 0.333 RESID 152 (L): 3.718 -0.341 0.731 -0.079 0.304 0.921 RESID 153 (T): 5.645 -0.350 0.525 1.520 0.116 0.811 RESID 154 (R): -0.279 -0.185 0.632 0.890 ----- -0.359 RESID 155 (C): 3.532 -0.111 -0.040 1.233 -0.233 0.300 RESID 156 (R): -0.581 0.139 1.283 0.767 -0.470 1.245 RESID 157 (T): 3.659 0.142 -0.274 0.480 0.432 0.713 RESID 158 (A): 1.883 ----- 1.616 0.596 -1.270 0.154 RESID 159 (I): 2.533 -0.257 -1.051 2.206 ----- 0.843 RESID 160 (A): -0.039 ----- ----- 0.478 -0.617 -0.294 RESID 164 (R): ----- -0.254 0.232 -0.291 -0.044 0.353 RESID 165 (A): 0.432 -0.068 1.091 0.187 0.264 0.138 RESID 166 (L): 1.565 ----- ----- 0.271 0.519 0.505 RESID 167 (E): ----- -0.050 -0.840 -0.305 0.136 ----- RESID 168 (R): -1.406 -0.094 -1.351 -0.541 -0.455 -0.073 RESID 169 (I): 3.290 0.378 -0.544 -0.987 1.392 -0.768 RESID 170 (T): 3.070 0.083 -0.948 -1.211 0.788 0.120 DATA CS_STAT_INFO N RMS: 1.981 ppm Count: 132 Average Difference: -0.412 +/- 1.945 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 136 Average Difference: 0.104 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 133 Average Difference: -0.162 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 149 Average Difference: -0.346 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 0.823 ppm Count: 138 Average Difference: 0.006 +/- 0.826 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 134 Average Difference: -0.242 +/- 0.561 ppm