REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2l1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGITITDELL WAILKDELSD AEANALVWQA LGYVWDEAQS CWKTDLVAPE DATA SEQUENCE WRQDYPEPPD FIASRPATVK LTRSIPAPYK QLLKEELGFA GYSINELVPR DATA SEQUENCE KTRRATMTNW LLAYRRSQQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.526 4.480 0.076 0.000 0.227 1 M C 0.000 176.399 176.300 0.165 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.650 32.600 0.084 0.000 1.302 2 G N 0.577 109.459 108.800 0.137 0.000 4.662 2 G HA2 0.439 4.515 3.960 0.192 0.000 0.328 2 G HA3 0.439 4.435 3.960 0.059 0.000 0.328 2 G C -0.626 174.337 174.900 0.105 0.000 1.451 2 G CA -0.483 44.693 45.100 0.126 0.000 1.154 2 G HN 0.132 8.480 8.290 0.096 0.000 0.547 3 I N 1.729 122.412 120.570 0.189 0.000 3.079 3 I HA 0.051 4.275 4.170 0.090 0.000 0.295 3 I C -0.217 175.959 176.117 0.098 0.000 1.094 3 I CA -0.136 61.250 61.300 0.145 0.000 1.295 3 I CB 1.139 39.240 38.000 0.169 0.000 1.443 3 I HN -0.412 7.995 8.210 0.328 0.000 0.607 4 T N 1.907 116.489 114.554 0.048 0.000 2.929 4 T HA 0.157 4.462 4.350 -0.075 0.000 0.284 4 T C -1.113 173.606 174.700 0.032 0.000 1.014 4 T CA -1.098 60.998 62.100 -0.007 0.000 1.051 4 T CB 1.001 69.857 68.868 -0.020 0.000 1.028 4 T HN -0.177 8.097 8.240 0.057 0.000 0.485 5 I N 2.346 122.915 120.570 -0.002 0.000 2.797 5 I HA 0.377 4.557 4.170 0.017 0.000 0.307 5 I C -0.868 175.232 176.117 -0.028 0.000 1.033 5 I CA -2.466 58.832 61.300 -0.002 0.000 1.071 5 I CB 2.575 40.569 38.000 -0.009 0.000 1.255 5 I HN 0.140 8.316 8.210 -0.056 0.000 0.445 6 T N -2.087 112.458 114.554 -0.015 0.000 2.908 6 T HA 0.272 4.611 4.350 -0.019 0.000 0.290 6 T C 0.342 175.040 174.700 -0.004 0.000 1.034 6 T CA -2.471 59.624 62.100 -0.008 0.000 1.010 6 T CB 2.702 71.576 68.868 0.009 0.000 1.068 6 T HN -0.183 8.054 8.240 -0.005 0.000 0.481 7 D N 2.861 123.269 120.400 0.014 0.000 2.190 7 D HA -0.411 4.207 4.640 -0.036 0.000 0.200 7 D C 1.796 178.182 176.300 0.143 0.000 0.992 7 D CA 3.918 57.946 54.000 0.047 0.000 0.854 7 D CB -0.343 40.520 40.800 0.107 0.000 0.936 7 D HN 0.591 8.968 8.370 0.011 0.000 0.462 8 E N -0.286 119.992 120.200 0.130 0.000 2.051 8 E HA -0.278 4.207 4.350 0.224 0.000 0.192 8 E C 1.944 178.612 176.600 0.113 0.000 0.991 8 E CA 2.775 59.261 56.400 0.144 0.000 0.799 8 E CB -0.676 29.073 29.700 0.081 0.000 0.748 8 E HN 0.402 8.806 8.360 0.089 0.010 0.449 9 L N -1.069 120.187 121.223 0.054 0.000 2.083 9 L HA -0.250 4.106 4.340 0.027 0.000 0.209 9 L C 2.323 179.192 176.870 -0.001 0.000 1.083 9 L CA 2.549 57.403 54.840 0.023 0.000 0.752 9 L CB -0.687 41.377 42.059 0.008 0.000 0.899 9 L HN -0.545 7.632 8.230 0.043 0.079 0.433 10 L N -1.853 119.348 121.223 -0.036 0.000 2.005 10 L HA -0.389 3.875 4.340 -0.127 0.000 0.207 10 L C 1.937 178.715 176.870 -0.153 0.000 1.072 10 L CA 3.463 58.221 54.840 -0.136 0.000 0.744 10 L CB -0.322 41.608 42.059 -0.216 0.000 0.895 10 L HN -0.488 7.628 8.230 -0.019 0.102 0.433 11 W N -2.205 119.051 121.300 -0.073 0.000 2.350 11 W HA -0.504 4.079 4.660 -0.128 0.000 0.289 11 W C 1.804 178.276 176.519 -0.079 0.000 1.215 11 W CA 3.407 60.702 57.345 -0.084 0.000 1.236 11 W CB -0.218 29.213 29.460 -0.049 0.000 1.130 11 W HN 0.241 8.469 8.180 0.079 0.000 0.541 12 A N -1.481 121.438 122.820 0.165 0.000 1.940 12 A HA -0.352 4.028 4.320 0.099 0.000 0.219 12 A C 1.411 179.018 177.584 0.040 0.000 1.176 12 A CA 3.011 55.099 52.037 0.086 0.000 0.631 12 A CB -0.920 18.109 19.000 0.048 0.000 0.814 12 A HN 0.237 8.466 8.150 0.152 0.012 0.446 13 I N -1.906 118.661 120.570 -0.005 0.000 2.233 13 I HA -0.403 3.749 4.170 -0.031 0.000 0.243 13 I C 2.059 178.156 176.117 -0.033 0.000 1.093 13 I CA 3.498 64.775 61.300 -0.038 0.000 1.380 13 I CB 0.021 37.978 38.000 -0.073 0.000 1.067 13 I HN -0.784 7.405 8.210 -0.018 0.010 0.413 14 L N -0.871 120.300 121.223 -0.085 0.000 2.042 14 L HA -0.332 3.956 4.340 -0.087 0.000 0.210 14 L C 1.847 178.778 176.870 0.102 0.000 1.076 14 L CA 2.621 57.389 54.840 -0.119 0.000 0.749 14 L CB -0.918 40.852 42.059 -0.481 0.000 0.893 14 L HN -0.697 7.448 8.230 -0.142 0.000 0.432 15 K N -2.956 117.532 120.400 0.147 0.000 1.975 15 K HA -0.237 4.175 4.320 0.155 0.000 0.217 15 K C 1.521 178.154 176.600 0.055 0.000 1.037 15 K CA 2.265 58.627 56.287 0.125 0.000 0.971 15 K CB 0.265 32.830 32.500 0.107 0.000 0.749 15 K HN 0.105 8.453 8.250 0.163 0.000 0.444 16 D N -7.381 113.035 120.400 0.027 0.000 3.042 16 D HA 0.068 4.697 4.640 -0.019 0.000 0.512 16 D C -0.471 175.825 176.300 -0.007 0.000 0.886 16 D CA 0.561 54.560 54.000 -0.002 0.000 1.043 16 D CB 1.538 42.336 40.800 -0.004 0.000 1.677 16 D HN -0.431 7.961 8.370 0.037 0.000 0.301 17 E N -0.239 119.962 120.200 0.002 0.000 2.046 17 E HA -0.158 4.189 4.350 -0.005 0.000 0.190 17 E C 0.578 177.170 176.600 -0.014 0.000 0.982 17 E CA 2.192 58.591 56.400 -0.002 0.000 0.800 17 E CB 0.832 30.538 29.700 0.010 0.000 0.756 17 E HN -0.283 8.086 8.360 0.015 0.000 0.449 18 L N -0.477 120.735 121.223 -0.019 0.000 2.482 18 L HA -0.072 4.247 4.340 -0.035 0.000 0.273 18 L C 0.123 176.967 176.870 -0.044 0.000 1.228 18 L CA 0.692 55.511 54.840 -0.036 0.000 0.827 18 L CB -0.439 41.591 42.059 -0.048 0.000 1.099 18 L HN -0.827 7.396 8.230 -0.012 0.000 0.494 19 S N -1.060 114.606 115.700 -0.056 0.000 2.806 19 S HA 0.205 4.644 4.470 -0.051 0.000 0.315 19 S C -0.015 174.538 174.600 -0.079 0.000 1.127 19 S CA -0.882 57.283 58.200 -0.058 0.000 0.918 19 S CB 1.990 65.161 63.200 -0.049 0.000 1.240 19 S HN -0.106 8.165 8.310 -0.065 0.000 0.552 20 D N 1.692 122.049 120.400 -0.072 0.000 2.095 20 D HA -0.323 4.269 4.640 -0.080 0.000 0.192 20 D C 2.111 178.331 176.300 -0.133 0.000 0.990 20 D CA 3.536 57.486 54.000 -0.082 0.000 0.836 20 D CB -1.079 39.690 40.800 -0.053 0.000 0.979 20 D HN 0.304 8.639 8.370 -0.058 0.000 0.447 21 A N -2.079 120.670 122.820 -0.119 0.000 2.070 21 A HA -0.200 3.993 4.320 -0.212 0.000 0.220 21 A C 2.407 179.870 177.584 -0.202 0.000 1.159 21 A CA 2.549 54.492 52.037 -0.157 0.000 0.656 21 A CB -0.976 17.977 19.000 -0.077 0.000 0.800 21 A HN 0.137 8.239 8.150 -0.080 0.000 0.453 22 E N -1.601 118.508 120.200 -0.151 0.000 2.060 22 E HA -0.201 4.082 4.350 -0.112 0.000 0.189 22 E C 1.961 178.453 176.600 -0.179 0.000 0.974 22 E CA 2.402 58.724 56.400 -0.131 0.000 0.808 22 E CB -0.296 29.357 29.700 -0.078 0.000 0.768 22 E HN -0.136 8.003 8.360 -0.122 0.148 0.453 23 A N -0.184 122.526 122.820 -0.183 0.000 1.930 23 A HA -0.357 3.876 4.320 -0.145 0.000 0.217 23 A C 1.800 179.202 177.584 -0.303 0.000 1.175 23 A CA 3.167 55.092 52.037 -0.186 0.000 0.627 23 A CB -0.620 18.296 19.000 -0.140 0.000 0.815 23 A HN 0.557 8.499 8.150 -0.155 0.115 0.443 24 N N -1.388 117.037 118.700 -0.460 0.000 2.043 24 N HA -0.349 4.013 4.740 -0.631 0.000 0.193 24 N C 1.924 176.674 175.510 -1.267 0.000 1.037 24 N CA 2.836 55.333 53.050 -0.922 0.000 0.851 24 N CB -0.555 37.226 38.487 -1.176 0.000 1.027 24 N HN -0.466 7.660 8.380 -0.389 0.021 0.422 25 A N 0.323 122.657 122.820 -0.809 0.000 1.892 25 A HA -0.294 3.937 4.320 -0.150 0.000 0.218 25 A C 2.139 179.667 177.584 -0.093 0.000 1.188 25 A CA 3.000 54.859 52.037 -0.297 0.000 0.631 25 A CB -0.760 18.198 19.000 -0.070 0.000 0.822 25 A HN -0.697 6.998 8.150 -0.656 0.062 0.447 26 L N -3.868 117.288 121.223 -0.111 0.000 2.127 26 L HA -0.395 3.969 4.340 0.039 0.000 0.211 26 L C 2.430 179.316 176.870 0.027 0.000 1.089 26 L CA 2.711 57.542 54.840 -0.016 0.000 0.757 26 L CB -0.486 41.554 42.059 -0.032 0.000 0.899 26 L HN -0.316 7.821 8.230 -0.156 0.000 0.434 27 V N -0.891 118.998 119.914 -0.040 0.000 2.323 27 V HA -0.511 3.727 4.120 0.196 0.000 0.244 27 V C 1.432 177.635 176.094 0.183 0.000 1.041 27 V CA 4.530 66.860 62.300 0.049 0.000 1.025 27 V CB -0.114 31.647 31.823 -0.103 0.000 0.656 27 V HN -0.578 7.366 8.190 -0.201 0.125 0.451 28 W N -1.216 120.077 121.300 -0.013 0.000 2.363 28 W HA -0.326 4.307 4.660 -0.045 0.000 0.296 28 W C 2.158 178.769 176.519 0.154 0.000 1.212 28 W CA 1.505 58.853 57.345 0.006 0.000 1.260 28 W CB -1.238 28.165 29.460 -0.094 0.000 1.131 28 W HN -0.202 7.950 8.180 0.065 0.067 0.530 29 Q N -2.526 117.492 119.800 0.363 0.000 2.050 29 Q HA -0.406 4.122 4.340 0.313 0.000 0.202 29 Q C 2.177 178.284 176.000 0.179 0.000 0.980 29 Q CA 3.049 59.013 55.803 0.268 0.000 0.840 29 Q CB -1.004 27.861 28.738 0.211 0.000 0.898 29 Q HN 0.277 8.741 8.270 0.323 0.000 0.424 30 A N -0.537 122.355 122.820 0.120 0.000 1.883 30 A HA -0.306 4.031 4.320 0.029 0.000 0.217 30 A C 1.848 179.376 177.584 -0.093 0.000 1.186 30 A CA 2.654 54.679 52.037 -0.020 0.000 0.624 30 A CB -0.418 18.511 19.000 -0.120 0.000 0.822 30 A HN -0.747 7.487 8.150 0.140 0.000 0.444 31 L N -5.209 115.994 121.223 -0.034 0.000 1.994 31 L HA -0.314 3.890 4.340 -0.226 0.000 0.208 31 L C 1.430 178.268 176.870 -0.053 0.000 1.071 31 L CA 2.114 56.875 54.840 -0.131 0.000 0.745 31 L CB 0.000 41.952 42.059 -0.179 0.000 0.892 31 L HN -0.240 8.020 8.230 0.050 0.000 0.431 32 G N -6.681 102.159 108.800 0.066 0.000 2.174 32 G HA2 -0.278 3.858 3.960 0.119 0.000 0.140 32 G HA3 -0.278 3.847 3.960 -0.006 -0.168 0.140 32 G C 0.050 175.004 174.900 0.089 0.000 1.031 32 G CA -0.233 44.904 45.100 0.063 0.000 0.728 32 G HN -0.435 7.972 8.290 0.196 0.000 0.496 33 Y N -0.219 120.162 120.300 0.135 0.000 2.314 33 Y HA -0.138 4.692 4.550 0.170 -0.178 0.293 33 Y C 0.949 177.093 175.900 0.406 0.000 1.129 33 Y CA 1.952 60.181 58.100 0.214 0.000 1.201 33 Y CB 0.810 39.312 38.460 0.070 0.000 0.999 33 Y HN -0.486 8.098 8.280 0.506 0.000 0.541 34 V N -1.939 118.340 119.914 0.608 0.000 5.560 34 V HA -0.403 4.033 4.120 0.527 0.000 0.297 34 V C -0.709 175.593 176.094 0.346 0.000 0.697 34 V CA 0.173 62.742 62.300 0.449 0.000 1.103 34 V CB 0.345 32.325 31.823 0.261 0.000 1.292 34 V HN -0.497 7.992 8.190 0.549 0.031 0.440 35 W N 8.062 129.474 121.300 0.188 0.000 2.603 35 W HA -0.396 3.887 4.660 -0.629 0.000 0.349 35 W C -1.232 175.189 176.519 -0.163 0.000 1.291 35 W CA 0.319 57.481 57.345 -0.304 0.000 1.277 35 W CB -0.207 28.963 29.460 -0.484 0.000 1.292 35 W HN 0.321 8.946 8.180 0.742 0.000 0.578 36 D N 10.110 129.950 120.400 -0.935 0.000 2.422 36 D HA 0.033 4.455 4.640 -0.363 0.000 0.227 36 D C 0.035 175.795 176.300 -0.900 0.000 1.190 36 D CA 0.109 53.706 54.000 -0.671 0.000 0.905 36 D CB 0.620 41.165 40.800 -0.424 0.000 1.034 36 D HN 0.292 7.909 8.370 -1.088 0.100 0.507 37 E N 7.693 127.616 120.200 -0.463 0.000 2.267 37 E HA -0.333 4.149 4.350 0.220 0.000 0.197 37 E C 0.095 176.648 176.600 -0.078 0.000 0.998 37 E CA 2.409 58.788 56.400 -0.035 0.000 0.830 37 E CB 0.055 29.866 29.700 0.186 0.000 0.751 37 E HN 0.049 8.261 8.360 -0.248 0.000 0.491 38 A N -1.641 121.098 122.820 -0.135 0.000 1.872 38 A HA -0.221 4.067 4.320 -0.052 0.000 0.214 38 A C 1.550 179.053 177.584 -0.134 0.000 1.187 38 A CA 2.479 54.456 52.037 -0.099 0.000 0.614 38 A CB -0.014 18.934 19.000 -0.087 0.000 0.826 38 A HN -0.486 7.667 8.150 -0.172 -0.106 0.442 39 Q N -2.448 117.213 119.800 -0.231 0.000 2.425 39 Q HA -0.068 4.184 4.340 -0.146 0.000 0.204 39 Q C 0.436 176.275 176.000 -0.268 0.000 0.933 39 Q CA 0.154 55.821 55.803 -0.227 0.000 0.939 39 Q CB 0.539 29.130 28.738 -0.244 0.000 1.044 39 Q HN -0.440 7.535 8.270 -0.316 0.106 0.513 40 S N -3.692 111.801 115.700 -0.344 0.000 3.533 40 S HA -0.472 3.878 4.470 -0.199 0.000 0.347 40 S C -1.073 173.124 174.600 -0.671 0.000 1.101 40 S CA 1.521 59.541 58.200 -0.299 0.000 1.009 40 S CB -1.443 61.769 63.200 0.020 0.000 0.916 40 S HN -0.059 7.967 8.310 -0.383 0.054 0.496 41 C N -3.015 115.600 119.300 -1.143 0.000 3.241 41 C HA 0.240 4.255 4.460 -0.741 0.000 0.312 41 C C -1.288 173.041 174.990 -1.102 0.000 1.350 41 C CA -2.550 55.936 59.018 -0.887 0.000 1.415 41 C CB 3.845 31.384 27.740 -0.336 0.000 1.770 41 C HN -0.506 6.973 8.230 -1.243 0.005 0.466 42 W N 1.372 122.501 121.300 -0.285 0.000 2.322 42 W HA -0.112 4.512 4.660 -0.060 0.000 0.328 42 W C 0.023 176.491 176.519 -0.086 0.000 1.395 42 W CA 0.921 58.221 57.345 -0.076 0.000 1.267 42 W CB -0.285 29.223 29.460 0.080 0.000 1.259 42 W HN 0.375 8.423 8.180 -0.220 0.000 0.560 43 K N 2.959 123.400 120.400 0.069 0.000 2.286 43 K HA -0.159 4.145 4.320 -0.026 0.000 0.256 43 K C 0.374 177.032 176.600 0.098 0.000 0.999 43 K CA 0.894 57.204 56.287 0.039 0.000 0.908 43 K CB 1.337 33.849 32.500 0.020 0.000 0.981 43 K HN 0.060 8.385 8.250 0.126 0.000 0.500 44 T N -4.473 110.092 114.554 0.018 0.000 3.130 44 T HA 0.301 4.576 4.350 -0.126 0.000 0.288 44 T C 0.764 175.427 174.700 -0.061 0.000 0.936 44 T CA 0.318 62.385 62.100 -0.056 0.000 0.897 44 T CB 0.564 69.400 68.868 -0.054 0.000 1.178 44 T HN 0.105 8.347 8.240 0.003 0.000 0.543 45 D N 2.710 123.093 120.400 -0.027 0.000 2.178 45 D HA -0.220 4.409 4.640 -0.019 0.000 0.201 45 D C 0.749 177.037 176.300 -0.019 0.000 0.980 45 D CA 3.591 57.579 54.000 -0.019 0.000 0.842 45 D CB -0.743 40.051 40.800 -0.010 0.000 0.948 45 D HN 0.306 8.667 8.370 -0.016 0.000 0.472 46 L N -3.218 117.993 121.223 -0.019 0.000 2.628 46 L HA 0.113 4.456 4.340 0.006 0.000 0.229 46 L C -0.732 176.121 176.870 -0.029 0.000 1.137 46 L CA -0.482 54.356 54.840 -0.003 0.000 0.909 46 L CB 0.207 42.282 42.059 0.027 0.000 1.137 46 L HN -0.120 8.057 8.230 -0.020 0.041 0.470 47 V N -0.695 119.163 119.914 -0.093 0.000 2.815 47 V HA 0.334 4.570 4.120 -0.097 -0.174 0.314 47 V C -2.156 173.895 176.094 -0.071 0.000 1.064 47 V CA -3.220 58.989 62.300 -0.151 0.000 0.952 47 V CB 4.118 35.681 31.823 -0.434 0.000 1.020 47 V HN -0.611 7.350 8.190 -0.096 0.171 0.439 48 A N 5.800 128.622 122.820 0.003 0.000 2.462 48 A HA 0.194 4.546 4.320 0.054 0.000 0.243 48 A C -0.944 176.680 177.584 0.067 0.000 1.076 48 A CA -1.143 50.941 52.037 0.078 0.000 0.773 48 A CB -1.133 17.976 19.000 0.182 0.000 1.010 48 A HN 0.450 8.599 8.150 -0.002 0.000 0.493 49 P HA -0.225 4.194 4.420 -0.002 0.000 0.217 49 P C 1.041 178.344 177.300 0.005 0.000 1.151 49 P CA 2.135 65.244 63.100 0.015 0.000 0.828 49 P CB 0.191 31.897 31.700 0.011 0.000 0.788 50 E N -3.615 116.592 120.200 0.011 0.000 2.331 50 E HA -0.281 4.163 4.350 -0.087 -0.146 0.199 50 E C 1.131 177.589 176.600 -0.238 0.000 1.008 50 E CA 2.587 58.941 56.400 -0.078 0.000 0.843 50 E CB -1.224 28.444 29.700 -0.053 0.000 0.761 50 E HN 0.567 8.954 8.360 0.045 0.000 0.507 51 W N -1.421 119.790 121.300 -0.150 0.000 2.633 51 W HA -0.151 4.272 4.660 -0.395 0.000 0.295 51 W C 2.612 178.989 176.519 -0.238 0.000 1.133 51 W CA 2.588 59.773 57.345 -0.267 0.000 1.490 51 W CB 0.919 30.256 29.460 -0.205 0.000 1.127 51 W HN -0.339 7.746 8.180 0.137 0.177 0.538 52 R N -1.482 119.024 120.500 0.010 0.000 2.285 52 R HA -0.313 4.125 4.340 0.165 0.000 0.213 52 R C 2.226 178.585 176.300 0.097 0.000 1.068 52 R CA 2.352 58.467 56.100 0.025 0.000 1.004 52 R CB -1.245 28.988 30.300 -0.111 0.000 0.873 52 R HN -0.359 7.912 8.270 0.002 0.000 0.467 53 Q N 0.905 120.731 119.800 0.043 0.000 2.082 53 Q HA -0.255 4.104 4.340 0.031 0.000 0.211 53 Q C 1.028 177.086 176.000 0.097 0.000 1.002 53 Q CA 3.177 59.006 55.803 0.044 0.000 0.868 53 Q CB 0.059 28.794 28.738 -0.004 0.000 0.931 53 Q HN -0.036 8.181 8.270 -0.006 0.049 0.414 54 D N -4.720 115.796 120.400 0.193 0.000 2.556 54 D HA 0.178 4.879 4.640 0.102 0.000 0.237 54 D C -1.186 175.257 176.300 0.238 0.000 1.296 54 D CA 0.250 54.365 54.000 0.192 0.000 0.807 54 D CB 1.563 42.462 40.800 0.164 0.000 1.084 54 D HN -0.205 8.309 8.370 0.239 0.000 0.510 55 Y N 1.341 121.655 120.300 0.023 0.000 2.836 55 Y HA 0.383 4.896 4.550 -0.061 0.000 0.359 55 Y C -0.720 175.187 175.900 0.012 0.000 1.060 55 Y CA -3.997 54.107 58.100 0.008 0.000 1.161 55 Y CB 0.151 38.671 38.460 0.099 0.000 1.225 55 Y HN -0.803 7.645 8.280 0.385 0.063 0.621 56 P HA -0.047 4.430 4.420 0.096 0.000 0.234 56 P C -1.013 176.286 177.300 -0.002 0.000 1.167 56 P CA 0.518 63.639 63.100 0.035 0.000 0.763 56 P CB 0.590 32.294 31.700 0.007 0.000 0.835 57 E N -1.819 118.293 120.200 -0.147 0.000 2.429 57 E HA 0.279 4.491 4.350 -0.229 0.000 0.276 57 E C -2.467 173.731 176.600 -0.670 0.000 0.953 57 E CA -2.735 53.478 56.400 -0.311 0.000 0.787 57 E CB 1.645 31.212 29.700 -0.222 0.000 1.307 57 E HN -0.620 7.550 8.360 -0.194 0.073 0.458 58 P HA 0.281 3.707 4.420 -1.656 0.000 0.276 58 P C -2.325 174.359 177.300 -1.026 0.000 1.244 58 P CA -1.648 60.435 63.100 -1.694 0.000 0.801 58 P CB -0.110 29.675 31.700 -3.191 0.000 1.006 59 P HA -0.007 4.110 4.420 -0.506 0.000 0.280 59 P C -1.504 175.632 177.300 -0.272 0.000 1.300 59 P CA -0.634 62.152 63.100 -0.524 0.000 0.785 59 P CB 0.423 31.749 31.700 -0.623 0.000 0.874 60 D N 4.498 124.788 120.400 -0.184 0.000 2.359 60 D HA -0.030 4.742 4.640 0.219 0.000 0.250 60 D C -0.292 175.922 176.300 -0.143 0.000 1.264 60 D CA -0.553 53.444 54.000 -0.005 0.000 0.911 60 D CB 0.253 41.057 40.800 0.007 0.000 1.056 60 D HN 0.209 8.416 8.370 -0.271 0.000 0.499 61 F N 3.407 123.392 119.950 0.060 0.000 2.811 61 F HA -0.008 4.659 4.527 0.030 -0.122 0.301 61 F C -0.185 175.620 175.800 0.010 0.000 1.151 61 F CA 1.402 59.418 58.000 0.025 0.000 1.412 61 F CB -0.096 38.910 39.000 0.009 0.000 1.113 61 F HN -0.522 8.169 8.300 0.351 -0.181 0.579 62 I N -2.757 117.903 120.570 0.150 0.000 2.499 62 I HA -0.303 3.921 4.170 0.090 0.000 0.243 62 I C 1.421 177.569 176.117 0.052 0.000 1.085 62 I CA 1.642 62.993 61.300 0.085 0.000 1.422 62 I CB 0.620 38.649 38.000 0.048 0.000 1.165 62 I HN -0.311 8.205 8.210 0.122 -0.232 0.440 63 A N -0.177 122.662 122.820 0.032 0.000 1.825 63 A HA -0.140 4.188 4.320 0.013 0.000 0.214 63 A C 0.654 178.241 177.584 0.005 0.000 1.206 63 A CA 1.902 53.947 52.037 0.012 0.000 0.609 63 A CB 0.057 19.057 19.000 -0.000 0.000 0.851 63 A HN -0.168 8.379 8.150 0.035 -0.376 0.445 64 S N -2.347 113.342 115.700 -0.019 0.000 2.707 64 S HA 0.104 4.555 4.470 -0.031 0.000 0.276 64 S C -1.499 173.088 174.600 -0.023 0.000 1.179 64 S CA -1.119 57.054 58.200 -0.045 0.000 0.992 64 S CB 1.050 64.189 63.200 -0.101 0.000 1.030 64 S HN -0.501 7.793 8.310 -0.028 0.000 0.554 65 R N -1.492 118.995 120.500 -0.022 0.000 2.647 65 R HA 0.468 4.823 4.340 0.025 0.000 0.295 65 R C -2.067 174.230 176.300 -0.004 0.000 1.267 65 R CA -1.907 54.205 56.100 0.021 0.000 1.386 65 R CB -2.121 28.229 30.300 0.083 0.000 1.309 65 R HN 0.327 8.573 8.270 -0.041 0.000 0.692 66 P HA -0.074 4.322 4.420 -0.040 0.000 0.214 66 P C 0.706 178.011 177.300 0.009 0.000 1.162 66 P CA 1.930 64.991 63.100 -0.065 0.000 0.871 66 P CB -0.065 31.538 31.700 -0.163 0.000 0.783 67 A N -2.175 120.649 122.820 0.008 0.000 2.119 67 A HA -0.184 4.253 4.320 0.195 0.000 0.217 67 A C 1.486 179.246 177.584 0.292 0.000 1.153 67 A CA 1.837 53.979 52.037 0.176 0.000 0.692 67 A CB -0.786 18.330 19.000 0.194 0.000 0.799 67 A HN 0.445 8.506 8.150 -0.148 0.000 0.458 68 T N 0.982 115.707 114.554 0.285 0.000 2.759 68 T HA -0.468 4.110 4.350 0.380 0.000 0.269 68 T C 1.777 176.593 174.700 0.193 0.000 1.042 68 T CA 4.788 67.065 62.100 0.296 0.000 1.140 68 T CB -0.637 68.382 68.868 0.251 0.000 0.864 68 T HN -0.265 8.058 8.240 0.188 0.031 0.455 69 V N 0.789 120.779 119.914 0.127 0.000 2.295 69 V HA -0.554 3.620 4.120 0.089 0.000 0.246 69 V C 1.147 177.287 176.094 0.077 0.000 1.049 69 V CA 4.517 66.867 62.300 0.084 0.000 1.024 69 V CB -0.539 31.310 31.823 0.042 0.000 0.648 69 V HN -0.483 7.760 8.190 0.109 0.012 0.447 70 K N -0.447 119.975 120.400 0.036 0.000 2.097 70 K HA -0.259 3.980 4.320 -0.136 0.000 0.205 70 K C 2.559 179.268 176.600 0.181 0.000 1.050 70 K CA 2.932 59.156 56.287 -0.106 0.000 0.938 70 K CB -0.133 32.037 32.500 -0.550 0.000 0.718 70 K HN -0.698 7.489 8.250 0.056 0.096 0.442 71 L N -2.400 119.042 121.223 0.365 0.000 2.042 71 L HA -0.349 4.364 4.340 0.623 0.000 0.210 71 L C 2.575 179.712 176.870 0.444 0.000 1.076 71 L CA 2.717 57.829 54.840 0.453 0.000 0.749 71 L CB -0.267 41.932 42.059 0.233 0.000 0.893 71 L HN 0.429 8.751 8.230 0.332 0.107 0.432 72 T N -0.695 114.028 114.554 0.282 0.000 2.833 72 T HA -0.326 4.164 4.350 0.234 0.000 0.269 72 T C 2.243 177.064 174.700 0.201 0.000 1.054 72 T CA 4.295 66.526 62.100 0.219 0.000 1.135 72 T CB -0.454 68.504 68.868 0.151 0.000 0.869 72 T HN -0.405 7.872 8.240 0.234 0.103 0.466 73 R N 0.017 120.630 120.500 0.189 0.000 2.094 73 R HA -0.305 4.104 4.340 0.115 0.000 0.239 73 R C 1.126 177.550 176.300 0.207 0.000 1.137 73 R CA 2.895 59.090 56.100 0.158 0.000 0.943 73 R CB -0.726 29.642 30.300 0.114 0.000 0.850 73 R HN -0.680 7.683 8.270 0.179 0.014 0.433 74 S N -3.485 112.404 115.700 0.314 0.000 2.607 74 S HA -0.076 4.553 4.470 0.265 0.000 0.224 74 S C -0.015 174.752 174.600 0.278 0.000 0.969 74 S CA 0.863 59.260 58.200 0.328 0.000 0.927 74 S CB 0.694 64.187 63.200 0.490 0.000 0.772 74 S HN -0.559 7.988 8.310 0.396 0.000 0.533 75 I N 2.621 123.350 120.570 0.264 0.000 2.377 75 I HA 0.203 4.522 4.170 0.248 0.000 0.282 75 I C -2.289 173.934 176.117 0.176 0.000 1.091 75 I CA -2.614 58.825 61.300 0.231 0.000 1.207 75 I CB 0.205 38.340 38.000 0.224 0.000 1.429 75 I HN -0.724 7.432 8.210 0.263 0.211 0.491 76 P HA 0.097 4.544 4.420 0.046 0.000 0.273 76 P C 0.236 177.544 177.300 0.012 0.000 1.250 76 P CA -0.688 62.437 63.100 0.040 0.000 0.793 76 P CB 0.870 32.535 31.700 -0.059 0.000 1.011 77 A N -0.183 122.621 122.820 -0.026 0.000 1.883 77 A HA -0.154 4.172 4.320 0.010 0.000 0.217 77 A C 0.137 177.692 177.584 -0.048 0.000 1.186 77 A CA 3.941 55.964 52.037 -0.023 0.000 0.624 77 A CB -2.416 16.567 19.000 -0.028 0.000 0.822 77 A HN 0.526 8.653 8.150 -0.039 0.000 0.444 78 P HA -0.085 4.288 4.420 -0.078 0.000 0.239 78 P C -0.932 176.336 177.300 -0.054 0.000 1.184 78 P CA 0.864 63.858 63.100 -0.175 0.000 0.760 78 P CB -0.209 31.295 31.700 -0.327 0.000 0.884 79 Y N -4.853 115.448 120.300 0.001 0.000 2.641 79 Y HA 0.201 4.742 4.550 -0.014 0.000 0.248 79 Y C 1.144 177.044 175.900 0.001 0.000 1.170 79 Y CA -2.980 55.116 58.100 -0.005 0.000 1.201 79 Y CB -0.204 38.250 38.460 -0.009 0.000 1.232 79 Y HN -0.355 7.762 8.280 0.046 0.190 0.537 80 K N 0.252 120.738 120.400 0.143 0.000 2.155 80 K HA -0.152 4.228 4.320 0.101 0.000 0.203 80 K C 1.295 177.930 176.600 0.059 0.000 1.052 80 K CA 1.520 57.861 56.287 0.090 0.000 0.948 80 K CB -0.759 31.776 32.500 0.059 0.000 0.728 80 K HN -0.604 7.715 8.250 0.115 0.000 0.448 81 Q N -2.947 116.884 119.800 0.052 0.000 2.220 81 Q HA 0.192 4.532 4.340 -0.000 0.000 0.205 81 Q C 0.188 176.193 176.000 0.010 0.000 0.865 81 Q CA -0.803 55.010 55.803 0.018 0.000 0.960 81 Q CB -0.113 28.631 28.738 0.009 0.000 1.097 81 Q HN 0.048 8.344 8.270 0.073 0.018 0.493 82 L N 0.108 121.340 121.223 0.014 0.000 2.261 82 L HA -0.403 3.927 4.340 -0.017 0.000 0.216 82 L C 1.456 178.291 176.870 -0.058 0.000 1.114 82 L CA 2.735 57.556 54.840 -0.031 0.000 0.777 82 L CB -0.577 41.427 42.059 -0.092 0.000 0.910 82 L HN -0.752 7.440 8.230 0.044 0.065 0.440 83 L N -3.015 118.178 121.223 -0.049 0.000 2.127 83 L HA -0.411 3.854 4.340 -0.126 0.000 0.211 83 L C 1.723 178.565 176.870 -0.046 0.000 1.089 83 L CA 3.142 57.948 54.840 -0.057 0.000 0.757 83 L CB -0.441 41.644 42.059 0.042 0.000 0.899 83 L HN -0.154 8.021 8.230 -0.027 0.039 0.434 84 K N -2.918 117.463 120.400 -0.032 0.000 2.335 84 K HA -0.033 4.358 4.320 0.018 -0.061 0.195 84 K C 2.710 179.314 176.600 0.007 0.000 1.058 84 K CA 1.917 58.197 56.287 -0.011 0.000 0.988 84 K CB -0.005 32.471 32.500 -0.039 0.000 0.880 84 K HN 0.258 8.360 8.250 -0.033 0.128 0.513 85 E N -0.438 119.762 120.200 -0.001 0.000 2.481 85 E HA -0.133 4.227 4.350 0.016 0.000 0.195 85 E C 0.683 177.285 176.600 0.003 0.000 1.047 85 E CA 2.043 58.449 56.400 0.010 0.000 0.867 85 E CB -0.025 29.689 29.700 0.022 0.000 0.858 85 E HN 0.132 8.380 8.360 -0.009 0.107 0.513 86 E N -2.039 118.153 120.200 -0.014 0.000 2.290 86 E HA 0.006 4.351 4.350 -0.007 0.000 0.195 86 E C 1.272 177.884 176.600 0.020 0.000 0.938 86 E CA 1.268 57.658 56.400 -0.018 0.000 1.018 86 E CB 1.493 31.155 29.700 -0.065 0.000 1.042 86 E HN -0.274 8.034 8.360 -0.026 0.037 0.483 87 L N -3.645 117.578 121.223 0.000 0.000 2.056 87 L HA -0.057 4.398 4.340 0.192 0.000 0.202 87 L C 1.595 178.606 176.870 0.234 0.000 1.086 87 L CA 1.262 56.162 54.840 0.100 0.000 0.758 87 L CB 0.715 42.637 42.059 -0.227 0.000 0.912 87 L HN -0.723 7.470 8.230 -0.062 0.000 0.446 88 G N -4.570 104.336 108.800 0.177 0.000 2.200 88 G HA2 -0.208 3.924 3.960 0.122 0.000 0.145 88 G HA3 -0.208 3.925 3.960 0.289 0.000 0.145 88 G C -1.077 173.982 174.900 0.264 0.000 1.021 88 G CA -0.744 44.489 45.100 0.222 0.000 0.720 88 G HN -0.269 7.950 8.290 0.067 0.111 0.494 89 F N 0.721 120.657 119.950 -0.023 0.000 2.377 89 F HA 0.157 4.731 4.527 0.079 0.000 0.328 89 F C -1.974 173.747 175.800 -0.133 0.000 1.094 89 F CA -0.329 57.605 58.000 -0.110 0.000 1.093 89 F CB 1.573 40.278 39.000 -0.492 0.000 1.214 89 F HN -0.161 8.096 8.300 0.084 0.093 0.518 90 A N 4.737 126.808 122.820 -1.249 0.000 1.852 90 A HA 0.234 4.244 4.320 -0.516 0.000 0.205 90 A C -1.596 175.336 177.584 -1.086 0.000 1.757 90 A CA 0.193 51.726 52.037 -0.839 0.000 1.088 90 A CB 1.754 20.489 19.000 -0.442 0.000 1.079 90 A HN 0.038 7.089 8.150 -1.831 0.000 0.524 91 G N -2.099 105.867 108.800 -1.390 0.000 2.466 91 G HA2 0.211 3.686 3.960 -0.809 0.000 0.291 91 G HA3 0.211 3.928 3.960 -0.406 0.000 0.291 91 G C -1.922 172.705 174.900 -0.454 0.000 1.460 91 G CA -0.247 44.364 45.100 -0.816 0.000 0.791 91 G HN -0.342 7.120 8.290 -1.379 0.000 0.505 92 Y N -0.670 119.705 120.300 0.125 0.000 2.334 92 Y HA 0.174 4.895 4.550 0.286 0.000 0.325 92 Y C 0.308 176.261 175.900 0.088 0.000 1.308 92 Y CA -0.390 57.827 58.100 0.195 0.000 1.389 92 Y CB 0.855 39.445 38.460 0.216 0.000 1.328 92 Y HN 0.036 8.403 8.280 0.144 0.000 0.532 93 S N 0.061 115.923 115.700 0.270 0.000 2.624 93 S HA 0.031 4.568 4.470 0.112 0.000 0.263 93 S C 1.333 176.010 174.600 0.128 0.000 1.287 93 S CA -0.181 58.110 58.200 0.151 0.000 0.990 93 S CB 0.702 63.976 63.200 0.124 0.000 0.950 93 S HN 0.086 8.599 8.310 0.338 0.000 0.561 94 I N 3.755 124.374 120.570 0.082 0.000 2.226 94 I HA -0.291 3.920 4.170 0.068 0.000 0.245 94 I C 0.111 176.257 176.117 0.048 0.000 1.100 94 I CA 2.506 63.843 61.300 0.061 0.000 1.374 94 I CB -0.126 37.900 38.000 0.044 0.000 1.057 94 I HN 0.431 8.683 8.210 0.071 0.000 0.413 95 N N -0.532 118.194 118.700 0.044 0.000 2.519 95 N HA -0.236 4.517 4.740 0.021 0.000 0.186 95 N C 0.530 176.051 175.510 0.017 0.000 1.062 95 N CA 2.310 55.377 53.050 0.029 0.000 0.910 95 N CB -1.228 37.276 38.487 0.029 0.000 0.958 95 N HN 0.435 8.846 8.380 0.052 0.000 0.445 96 E N -2.583 117.629 120.200 0.021 0.000 2.583 96 E HA 0.154 4.478 4.350 -0.042 0.000 0.213 96 E C -0.471 176.083 176.600 -0.076 0.000 0.989 96 E CA -0.778 55.605 56.400 -0.028 0.000 0.991 96 E CB 0.592 30.288 29.700 -0.007 0.000 1.040 96 E HN -0.583 7.639 8.360 0.052 0.168 0.481 97 L N 2.666 123.881 121.223 -0.013 0.000 2.922 97 L HA -0.051 4.273 4.340 -0.027 0.000 0.244 97 L C -0.871 175.988 176.870 -0.018 0.000 1.324 97 L CA -0.455 54.388 54.840 0.005 0.000 1.172 97 L CB -1.206 40.894 42.059 0.069 0.000 1.545 97 L HN -0.640 7.498 8.230 0.016 0.102 0.438 98 V N -3.629 116.247 119.914 -0.064 0.000 2.924 98 V HA 0.238 4.344 4.120 -0.024 0.000 0.305 98 V C -0.341 175.731 176.094 -0.037 0.000 1.073 98 V CA -2.877 59.395 62.300 -0.047 0.000 1.098 98 V CB -0.220 31.567 31.823 -0.061 0.000 1.000 98 V HN -0.348 7.663 8.190 -0.106 0.115 0.484 99 P HA 0.014 4.441 4.420 0.012 0.000 0.222 99 P C 1.730 179.024 177.300 -0.010 0.000 1.147 99 P CA 1.987 65.087 63.100 -0.001 0.000 0.790 99 P CB 0.338 32.042 31.700 0.007 0.000 0.780 100 R N -1.992 118.491 120.500 -0.028 0.000 2.096 100 R HA -0.281 4.048 4.340 -0.018 0.000 0.235 100 R C 1.447 177.717 176.300 -0.050 0.000 1.127 100 R CA 3.809 59.888 56.100 -0.034 0.000 0.968 100 R CB -0.020 30.255 30.300 -0.042 0.000 0.861 100 R HN 0.459 8.681 8.270 -0.034 0.028 0.440 101 K N -3.193 117.152 120.400 -0.092 0.000 2.329 101 K HA 0.067 4.321 4.320 -0.111 0.000 0.198 101 K C 2.601 179.137 176.600 -0.106 0.000 1.085 101 K CA 1.985 58.178 56.287 -0.156 0.000 0.961 101 K CB -0.377 31.944 32.500 -0.298 0.000 0.971 101 K HN -0.618 7.463 8.250 -0.100 0.108 0.502 102 T N 0.865 115.387 114.554 -0.053 0.000 2.653 102 T HA -0.434 4.089 4.350 0.288 0.000 0.268 102 T C 1.996 176.771 174.700 0.125 0.000 1.035 102 T CA 4.059 66.230 62.100 0.118 0.000 1.154 102 T CB -0.538 68.391 68.868 0.101 0.000 0.862 102 T HN 0.192 8.377 8.240 -0.092 0.000 0.441 103 R N -0.779 119.763 120.500 0.071 0.000 2.193 103 R HA -0.204 4.194 4.340 0.096 0.000 0.229 103 R C 2.229 178.561 176.300 0.052 0.000 1.110 103 R CA 2.397 58.544 56.100 0.078 0.000 0.988 103 R CB -0.634 29.712 30.300 0.077 0.000 0.871 103 R HN -0.644 7.651 8.270 0.043 0.000 0.458 104 R N -0.513 120.005 120.500 0.031 0.000 2.062 104 R HA -0.344 3.966 4.340 -0.051 0.000 0.231 104 R C 1.925 178.234 176.300 0.014 0.000 1.136 104 R CA 2.986 59.082 56.100 -0.006 0.000 0.948 104 R CB -0.737 29.554 30.300 -0.016 0.000 0.845 104 R HN -0.091 8.031 8.270 0.033 0.168 0.430 105 A N -1.475 121.415 122.820 0.115 0.000 1.997 105 A HA -0.232 4.106 4.320 0.029 0.000 0.221 105 A C 2.027 179.649 177.584 0.063 0.000 1.172 105 A CA 2.866 54.970 52.037 0.113 0.000 0.645 105 A CB -1.069 18.090 19.000 0.265 0.000 0.813 105 A HN -0.527 7.740 8.150 0.196 0.000 0.454 106 T N 1.251 115.841 114.554 0.060 0.000 2.622 106 T HA -0.401 3.991 4.350 0.070 0.000 0.266 106 T C 1.836 176.514 174.700 -0.036 0.000 1.047 106 T CA 5.508 67.630 62.100 0.038 0.000 1.159 106 T CB -0.268 68.638 68.868 0.062 0.000 0.863 106 T HN -0.637 7.626 8.240 0.078 0.024 0.422 107 M N -1.089 118.399 119.600 -0.186 0.000 2.229 107 M HA -0.248 4.022 4.480 -0.350 0.000 0.264 107 M C 1.671 177.949 176.300 -0.036 0.000 1.063 107 M CA 3.631 58.748 55.300 -0.305 0.000 1.114 107 M CB -0.501 31.717 32.600 -0.637 0.000 1.387 107 M HN -0.283 7.907 8.290 -0.167 0.000 0.420 108 T N 1.875 116.398 114.554 -0.051 0.000 2.746 108 T HA -0.491 3.830 4.350 -0.049 0.000 0.267 108 T C 1.736 176.419 174.700 -0.028 0.000 1.039 108 T CA 4.866 66.933 62.100 -0.055 0.000 1.142 108 T CB -0.937 67.861 68.868 -0.117 0.000 0.866 108 T HN 0.022 8.218 8.240 -0.073 0.000 0.444 109 N N 1.910 120.617 118.700 0.012 0.000 2.061 109 N HA -0.401 4.336 4.740 -0.006 0.000 0.193 109 N C 1.116 176.666 175.510 0.066 0.000 1.030 109 N CA 3.574 56.645 53.050 0.036 0.000 0.856 109 N CB 0.041 38.570 38.487 0.070 0.000 1.023 109 N HN -0.200 8.190 8.380 0.016 0.000 0.424 110 W N 0.681 121.945 121.300 -0.061 0.000 2.363 110 W HA -0.271 4.397 4.660 0.013 0.000 0.296 110 W C 1.529 178.019 176.519 -0.049 0.000 1.212 110 W CA 4.045 61.366 57.345 -0.040 0.000 1.260 110 W CB 0.008 29.428 29.460 -0.066 0.000 1.131 110 W HN -0.697 7.630 8.180 0.245 0.000 0.530 111 L N -1.498 119.651 121.223 -0.123 0.000 2.083 111 L HA -0.498 3.409 4.340 -0.721 0.000 0.209 111 L C 2.032 178.724 176.870 -0.297 0.000 1.083 111 L CA 3.569 58.218 54.840 -0.317 0.000 0.752 111 L CB -0.359 41.649 42.059 -0.085 0.000 0.899 111 L HN -0.424 7.709 8.230 0.074 0.141 0.433 112 L N -1.673 119.413 121.223 -0.229 0.000 1.994 112 L HA -0.481 3.726 4.340 -0.222 0.000 0.208 112 L C 1.938 178.606 176.870 -0.338 0.000 1.071 112 L CA 3.975 58.670 54.840 -0.242 0.000 0.745 112 L CB -0.811 41.130 42.059 -0.197 0.000 0.892 112 L HN -0.537 7.591 8.230 -0.171 0.000 0.431 113 A N -1.567 121.048 122.820 -0.342 0.000 1.940 113 A HA -0.382 3.538 4.320 -0.666 0.000 0.219 113 A C 1.621 178.984 177.584 -0.368 0.000 1.176 113 A CA 2.998 54.797 52.037 -0.397 0.000 0.631 113 A CB -0.795 18.117 19.000 -0.147 0.000 0.814 113 A HN -0.599 7.394 8.150 -0.260 0.000 0.446 114 Y N 0.523 120.455 120.300 -0.614 0.000 2.070 114 Y HA -0.494 3.803 4.550 -0.423 0.000 0.279 114 Y C 1.566 177.241 175.900 -0.376 0.000 1.134 114 Y CA 4.020 61.782 58.100 -0.563 0.000 1.113 114 Y CB 0.030 37.946 38.460 -0.907 0.000 0.981 114 Y HN -0.263 7.682 8.280 -0.553 0.003 0.487 115 R N -2.949 117.313 120.500 -0.397 0.000 2.120 115 R HA -0.299 3.792 4.340 -0.668 -0.152 0.234 115 R C 2.543 178.620 176.300 -0.370 0.000 1.123 115 R CA 2.185 58.023 56.100 -0.437 0.000 0.975 115 R CB -0.563 29.594 30.300 -0.239 0.000 0.866 115 R HN -0.322 7.806 8.270 -0.238 0.000 0.446 116 R N -0.264 120.015 120.500 -0.369 0.000 2.066 116 R HA -0.141 4.185 4.340 -0.265 -0.145 0.232 116 R C 2.077 178.210 176.300 -0.279 0.000 1.131 116 R CA 2.069 57.953 56.100 -0.359 0.000 0.955 116 R CB -0.278 29.673 30.300 -0.582 0.000 0.851 116 R HN -0.023 8.001 8.270 -0.409 0.000 0.432 117 S N 0.039 115.572 115.700 -0.279 0.000 2.440 117 S HA -0.265 4.220 4.470 0.025 0.000 0.238 117 S C 2.121 176.638 174.600 -0.140 0.000 1.010 117 S CA 3.628 61.767 58.200 -0.103 0.000 0.972 117 S CB -0.619 62.558 63.200 -0.039 0.000 0.774 117 S HN -0.011 8.077 8.310 -0.371 0.000 0.501 118 Q N 0.104 119.750 119.800 -0.257 0.000 2.369 118 Q HA -0.182 4.039 4.340 -0.198 0.000 0.206 118 Q C 1.323 177.239 176.000 -0.141 0.000 0.963 118 Q CA 2.295 57.956 55.803 -0.237 0.000 0.894 118 Q CB -0.060 28.462 28.738 -0.359 0.000 0.965 118 Q HN -0.537 7.373 8.270 -0.348 0.151 0.475 119 Q N -2.398 117.333 119.800 -0.116 0.000 2.247 119 Q HA 0.105 4.403 4.340 -0.069 0.000 0.204 119 Q C 0.380 176.358 176.000 -0.036 0.000 0.872 119 Q CA -0.703 55.056 55.803 -0.072 0.000 0.951 119 Q CB 0.127 28.820 28.738 -0.074 0.000 1.099 119 Q HN -0.612 7.537 8.270 -0.134 0.041 0.501 120 D N 0.000 120.386 120.400 -0.023 0.000 6.856 120 D HA 0.000 4.657 4.640 0.028 0.000 0.175 120 D CA 0.000 54.006 54.000 0.010 0.000 0.868 120 D CB 0.000 40.815 40.800 0.025 0.000 0.688 120 D HN 0.000 8.259 8.370 -0.040 0.087 0.683