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 3e8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEIKLILTD IDGVWTDGGM FYDQTGNEWK KFNTSDSAGI FWAHNKGIPV DATA SEQUENCE GILTGEKTEI VRRRAEKLKV DYLFQGVVDK LSAAEELCNE LGINLEQVAY DATA SEQUENCE IGDDLNDAKL LKRVGIAGVP ASAPFYIRRL STIFLEKRGG EGVFREFVEK DATA SEQUENCE VLGINLEDFI AVIQ 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 4.465 4.480 -0.026 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.056 0.000 1.302 2 K N 0.558 120.949 120.400 -0.014 0.000 2.402 2 K HA -0.121 4.197 4.320 -0.003 0.000 0.265 2 K C -0.378 176.218 176.600 -0.007 0.000 0.978 2 K CA -0.053 56.231 56.287 -0.005 0.000 0.913 2 K CB 0.458 32.960 32.500 0.004 0.000 0.954 2 K HN -0.025 8.217 8.250 -0.013 0.000 0.511 3 E N 1.306 121.507 120.200 0.001 0.000 2.299 3 E HA -0.142 4.208 4.350 0.001 0.000 0.272 3 E C -1.550 175.057 176.600 0.011 0.000 1.043 3 E CA 0.012 56.414 56.400 0.005 0.000 0.895 3 E CB 0.235 29.941 29.700 0.009 0.000 1.011 3 E HN 0.115 8.477 8.360 0.004 0.000 0.432 4 I N 5.569 126.145 120.570 0.010 0.000 2.406 4 I HA 0.200 4.554 4.170 0.031 -0.165 0.290 4 I C 0.013 176.154 176.117 0.039 0.000 0.999 4 I CA -2.438 58.876 61.300 0.022 0.000 1.124 4 I CB 1.267 39.267 38.000 0.001 0.000 1.289 4 I HN 0.462 8.674 8.210 0.004 0.000 0.441 5 K N 6.005 126.438 120.400 0.055 0.000 2.355 5 K HA 0.146 4.505 4.320 0.064 0.000 0.198 5 K C -1.136 175.524 176.600 0.100 0.000 1.039 5 K CA -0.070 56.258 56.287 0.067 0.000 1.075 5 K CB 1.635 34.168 32.500 0.054 0.000 0.870 5 K HN 0.766 9.050 8.250 0.057 0.000 0.540 6 L N -1.453 119.840 121.223 0.117 0.000 2.565 6 L HA 0.309 4.907 4.340 0.191 -0.144 0.261 6 L C -2.819 174.170 176.870 0.198 0.000 0.932 6 L CA 0.167 55.106 54.840 0.165 0.000 0.878 6 L CB 3.896 46.040 42.059 0.142 0.000 1.333 6 L HN -0.908 7.386 8.230 0.106 0.000 0.409 7 I N 4.486 125.212 120.570 0.259 0.000 2.339 7 I HA 0.533 5.080 4.170 0.332 -0.179 0.290 7 I C -1.547 174.823 176.117 0.422 0.000 0.994 7 I CA -1.061 60.443 61.300 0.340 0.000 1.191 7 I CB 1.784 39.982 38.000 0.330 0.000 1.343 7 I HN 0.054 8.428 8.210 0.273 0.000 0.458 8 L N 6.466 127.975 121.223 0.477 0.000 2.333 8 L HA 1.033 5.850 4.340 0.422 -0.224 0.269 8 L C -0.658 176.535 176.870 0.538 0.000 1.010 8 L CA -1.768 53.372 54.840 0.500 0.000 0.818 8 L CB 3.453 45.791 42.059 0.465 0.000 1.306 8 L HN 0.654 9.186 8.230 0.504 0.000 0.430 9 T N 1.235 116.025 114.554 0.394 0.000 2.982 9 T HA 0.433 4.913 4.350 -0.062 -0.167 0.321 9 T C -1.805 172.930 174.700 0.058 0.000 1.229 9 T CA -1.557 60.633 62.100 0.149 0.000 1.044 9 T CB 2.149 71.173 68.868 0.259 0.000 1.184 9 T HN 0.126 8.578 8.240 0.353 0.000 0.477 10 D N 6.567 126.939 120.400 -0.046 0.000 2.377 10 D HA 0.359 5.244 4.640 0.013 -0.238 0.245 10 D C -0.070 176.104 176.300 -0.210 0.000 1.196 10 D CA -0.988 52.987 54.000 -0.042 0.000 0.962 10 D CB 1.592 42.393 40.800 0.002 0.000 1.127 10 D HN -0.174 8.070 8.370 -0.209 0.000 0.471 11 I N -2.454 118.003 120.570 -0.189 0.000 3.325 11 I HA 0.047 3.977 4.170 -0.400 0.000 0.237 11 I C 0.005 176.149 176.117 0.045 0.000 1.068 11 I CA 0.833 62.017 61.300 -0.193 0.000 1.511 11 I CB 0.782 38.682 38.000 -0.168 0.000 1.409 11 I HN 0.212 8.355 8.210 -0.112 0.000 0.464 12 D N -0.213 120.211 120.400 0.039 0.000 2.417 12 D HA -0.194 4.491 4.640 0.075 0.000 0.250 12 D C 0.928 177.262 176.300 0.057 0.000 1.166 12 D CA 1.721 55.756 54.000 0.058 0.000 0.881 12 D CB -0.013 40.811 40.800 0.040 0.000 1.164 12 D HN -0.054 8.327 8.370 0.019 0.000 0.467 13 G N 3.042 111.882 108.800 0.067 0.000 2.199 13 G HA2 -0.380 3.655 3.960 0.044 0.000 0.254 13 G HA3 -0.380 3.841 3.960 0.037 -0.239 0.254 13 G C -0.602 174.343 174.900 0.075 0.000 0.982 13 G CA 0.942 46.075 45.100 0.054 0.000 0.632 13 G HN 0.253 8.588 8.290 0.074 0.000 0.529 14 V N -0.029 119.968 119.914 0.139 0.000 3.097 14 V HA 0.086 4.286 4.120 0.132 0.000 0.223 14 V C 0.109 176.409 176.094 0.344 0.000 1.199 14 V CA 2.079 64.503 62.300 0.206 0.000 1.260 14 V CB 0.864 32.817 31.823 0.216 0.000 1.155 14 V HN -0.370 7.845 8.190 0.159 0.070 0.509 15 W N -2.007 119.345 121.300 0.085 0.000 2.937 15 W HA 0.112 4.872 4.660 0.166 0.000 0.245 15 W C -0.218 176.398 176.519 0.162 0.000 1.306 15 W CA 0.461 57.903 57.345 0.161 0.000 1.470 15 W CB -0.002 29.589 29.460 0.219 0.000 1.132 15 W HN -0.224 8.339 8.180 0.638 0.000 0.675 16 T N -8.136 106.585 114.554 0.278 0.000 2.865 16 T HA 0.451 4.875 4.350 0.123 0.000 0.294 16 T C -1.059 173.696 174.700 0.092 0.000 1.119 16 T CA -2.880 59.300 62.100 0.133 0.000 1.007 16 T CB 2.968 71.867 68.868 0.051 0.000 1.225 16 T HN -0.913 7.435 8.240 0.264 0.050 0.515 17 D N -0.378 120.055 120.400 0.055 0.000 2.323 17 D HA -0.096 4.664 4.640 0.032 -0.102 0.239 17 D C 1.028 177.326 176.300 -0.002 0.000 1.129 17 D CA -0.938 53.077 54.000 0.025 0.000 0.865 17 D CB -1.552 39.256 40.800 0.014 0.000 0.913 17 D HN 0.423 8.826 8.370 0.055 0.000 0.517 18 G N -1.417 107.385 108.800 0.004 0.000 2.176 18 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.253 18 G HA3 -0.332 3.612 3.960 -0.027 0.000 0.253 18 G C 0.373 175.233 174.900 -0.067 0.000 0.979 18 G CA 0.108 45.196 45.100 -0.020 0.000 0.641 18 G HN -0.321 7.892 8.290 0.025 0.092 0.530 19 G N -0.248 108.495 108.800 -0.094 0.000 2.365 19 G HA2 -0.078 3.697 3.960 -0.307 0.000 0.249 19 G HA3 -0.078 3.692 3.960 -0.316 0.000 0.249 19 G C -1.552 173.244 174.900 -0.173 0.000 1.288 19 G CA -0.131 44.823 45.100 -0.244 0.000 0.887 19 G HN -0.278 8.163 8.290 -0.058 -0.186 0.524 20 M N 3.290 122.734 119.600 -0.260 0.000 2.067 20 M HA 0.228 4.794 4.480 0.143 0.000 0.286 20 M C -0.802 175.433 176.300 -0.110 0.000 0.922 20 M CA -0.923 54.351 55.300 -0.043 0.000 0.937 20 M CB 2.639 35.224 32.600 -0.025 0.000 1.550 20 M HN -0.246 7.823 8.290 -0.368 0.000 0.433 21 F N 4.074 124.120 119.950 0.159 0.000 2.410 21 F HA 0.225 4.762 4.527 0.017 0.000 0.349 21 F C -1.205 174.887 175.800 0.487 0.000 1.117 21 F CA -0.949 57.143 58.000 0.154 0.000 1.104 21 F CB 1.213 40.236 39.000 0.038 0.000 1.122 21 F HN -0.062 8.664 8.300 0.711 0.000 0.483 22 Y N 2.728 123.178 120.300 0.249 0.000 2.393 22 Y HA 0.332 5.096 4.550 0.356 0.000 0.341 22 Y C -0.102 175.904 175.900 0.177 0.000 0.988 22 Y CA -3.463 54.785 58.100 0.247 0.000 1.078 22 Y CB 2.102 40.645 38.460 0.139 0.000 1.203 22 Y HN 0.147 8.615 8.280 0.314 0.000 0.453 23 D N 2.691 123.331 120.400 0.400 0.000 2.567 23 D HA 0.230 4.957 4.640 0.144 0.000 0.275 23 D C 0.512 176.922 176.300 0.183 0.000 1.195 23 D CA -1.373 52.768 54.000 0.235 0.000 1.087 23 D CB 0.739 41.710 40.800 0.284 0.000 1.165 23 D HN 0.078 8.748 8.370 0.499 0.000 0.609 24 Q N -2.932 116.947 119.800 0.131 0.000 2.360 24 Q HA 0.034 4.428 4.340 0.091 0.000 0.202 24 Q C 0.349 176.396 176.000 0.078 0.000 0.915 24 Q CA 1.163 57.021 55.803 0.092 0.000 0.943 24 Q CB 0.479 29.257 28.738 0.067 0.000 1.064 24 Q HN 0.484 8.829 8.270 0.125 0.000 0.511 25 T N -6.510 108.100 114.554 0.093 0.000 3.043 25 T HA 0.234 4.612 4.350 0.047 0.000 0.272 25 T C 1.029 175.749 174.700 0.033 0.000 0.990 25 T CA -0.287 61.850 62.100 0.062 0.000 0.897 25 T CB 1.451 70.363 68.868 0.073 0.000 1.111 25 T HN -0.478 8.168 8.240 0.127 -0.329 0.529 26 G N 0.997 109.812 108.800 0.025 0.000 2.159 26 G HA2 -0.397 3.520 3.960 -0.072 0.000 0.227 26 G HA3 -0.397 3.539 3.960 -0.040 0.000 0.227 26 G C -0.610 174.254 174.900 -0.061 0.000 0.986 26 G CA -0.347 44.730 45.100 -0.037 0.000 0.651 26 G HN -0.123 8.278 8.290 0.049 -0.083 0.523 27 N N 0.799 119.498 118.700 -0.001 0.000 2.434 27 N HA 0.119 4.743 4.740 -0.193 0.000 0.266 27 N C -1.926 173.576 175.510 -0.013 0.000 1.223 27 N CA -0.683 52.293 53.050 -0.123 0.000 0.972 27 N CB 1.932 40.283 38.487 -0.226 0.000 1.207 27 N HN -0.325 8.336 8.380 0.080 -0.234 0.525 28 E N 0.095 120.155 120.200 -0.233 0.000 2.390 28 E HA 0.720 5.614 4.350 0.567 -0.203 0.277 28 E C -1.783 174.826 176.600 0.015 0.000 0.939 28 E CA -1.509 54.986 56.400 0.159 0.000 0.769 28 E CB 3.438 33.175 29.700 0.062 0.000 1.251 28 E HN 0.105 8.163 8.360 -0.502 0.000 0.450 29 W N 0.521 121.921 121.300 0.167 0.000 2.950 29 W HA 0.344 5.023 4.660 0.031 0.000 0.340 29 W C -2.154 174.456 176.519 0.151 0.000 1.139 29 W CA -1.226 56.163 57.345 0.074 0.000 1.188 29 W CB 4.864 34.247 29.460 -0.129 0.000 1.426 29 W HN 0.279 8.992 8.180 0.889 0.000 0.531 30 K N -1.008 119.510 120.400 0.198 0.000 2.385 30 K HA 0.308 4.760 4.320 0.220 0.000 0.248 30 K C -1.139 175.341 176.600 -0.199 0.000 0.955 30 K CA -1.322 54.958 56.287 -0.012 0.000 0.816 30 K CB 3.460 35.742 32.500 -0.364 0.000 1.250 30 K HN -0.004 8.315 8.250 0.115 0.000 0.434 31 K N 4.729 125.048 120.400 -0.135 0.000 2.334 31 K HA 0.196 4.455 4.320 -0.101 0.000 0.265 31 K C -1.106 175.385 176.600 -0.182 0.000 1.039 31 K CA -0.706 55.519 56.287 -0.104 0.000 0.920 31 K CB 0.590 33.146 32.500 0.094 0.000 1.160 31 K HN 0.390 8.649 8.250 0.015 0.000 0.451 32 F N 3.242 123.280 119.950 0.147 0.000 2.368 32 F HA 0.288 5.090 4.527 0.171 -0.173 0.315 32 F C 0.677 176.524 175.800 0.078 0.000 1.145 32 F CA -0.806 57.278 58.000 0.139 0.000 1.095 32 F CB 1.475 40.567 39.000 0.153 0.000 1.286 32 F HN 0.122 8.448 8.300 0.042 0.000 0.530 33 N N 0.341 119.190 118.700 0.248 0.000 2.372 33 N HA 0.179 4.986 4.740 0.111 0.000 0.285 33 N C 0.449 175.995 175.510 0.059 0.000 1.008 33 N CA -1.023 52.097 53.050 0.115 0.000 0.880 33 N CB 1.855 40.385 38.487 0.072 0.000 1.239 33 N HN 0.213 8.753 8.380 0.267 0.000 0.484 34 T N 5.940 120.522 114.554 0.046 0.000 2.897 34 T HA -0.374 3.975 4.350 -0.002 0.000 0.271 34 T C 0.658 175.347 174.700 -0.019 0.000 1.084 34 T CA 2.585 64.689 62.100 0.007 0.000 1.123 34 T CB -0.223 68.651 68.868 0.010 0.000 0.865 34 T HN 0.550 8.824 8.240 0.057 0.000 0.496 35 S N -0.492 115.203 115.700 -0.008 0.000 2.442 35 S HA -0.305 4.162 4.470 -0.005 0.000 0.236 35 S C 2.227 176.816 174.600 -0.019 0.000 1.007 35 S CA 2.789 60.984 58.200 -0.008 0.000 0.965 35 S CB -0.276 62.928 63.200 0.007 0.000 0.773 35 S HN -0.352 8.267 8.310 0.006 -0.305 0.504 36 D N 1.974 122.333 120.400 -0.069 0.000 2.312 36 D HA -0.091 4.542 4.640 -0.011 0.000 0.211 36 D C 1.648 177.889 176.300 -0.099 0.000 0.964 36 D CA 2.326 56.257 54.000 -0.115 0.000 0.877 36 D CB -0.602 39.954 40.800 -0.406 0.000 0.924 36 D HN -0.350 7.962 8.370 -0.077 0.012 0.515 37 S N 1.047 116.686 115.700 -0.102 0.000 2.419 37 S HA -0.411 4.013 4.470 -0.076 0.000 0.235 37 S C 1.142 175.750 174.600 0.013 0.000 1.019 37 S CA 3.587 61.753 58.200 -0.056 0.000 0.982 37 S CB -0.187 62.980 63.200 -0.055 0.000 0.789 37 S HN -0.376 7.742 8.310 -0.103 0.131 0.490 38 A N -0.199 122.633 122.820 0.020 0.000 2.014 38 A HA -0.031 4.296 4.320 0.012 0.000 0.218 38 A C 1.730 179.427 177.584 0.189 0.000 1.163 38 A CA 2.414 54.489 52.037 0.062 0.000 0.652 38 A CB -0.843 18.197 19.000 0.067 0.000 0.808 38 A HN -0.302 7.836 8.150 0.004 0.015 0.449 39 G N -1.338 107.549 108.800 0.145 0.000 2.418 39 G HA2 -0.269 3.722 3.960 0.052 0.000 0.217 39 G HA3 -0.269 3.621 3.960 -0.117 0.000 0.217 39 G C 1.072 176.073 174.900 0.168 0.000 1.158 39 G CA 2.161 47.300 45.100 0.065 0.000 0.771 39 G HN -0.334 7.909 8.290 0.118 0.118 0.545 40 I N 2.414 123.108 120.570 0.207 0.000 2.252 40 I HA -0.322 3.832 4.170 -0.027 0.000 0.245 40 I C 1.168 177.194 176.117 -0.152 0.000 1.102 40 I CA 0.730 62.018 61.300 -0.020 0.000 1.385 40 I CB -1.277 36.679 38.000 -0.073 0.000 1.064 40 I HN -0.858 7.483 8.210 0.219 0.000 0.414 41 F N 2.657 122.507 119.950 -0.166 0.000 2.065 41 F HA -0.413 4.010 4.527 -0.174 0.000 0.298 41 F C 1.400 177.093 175.800 -0.179 0.000 1.112 41 F CA 4.713 62.576 58.000 -0.229 0.000 1.212 41 F CB -0.055 38.714 39.000 -0.385 0.000 0.975 41 F HN -0.352 8.033 8.300 0.141 0.000 0.476 42 W N -2.994 118.321 121.300 0.026 0.000 2.388 42 W HA -0.467 4.083 4.660 -0.183 0.000 0.294 42 W C 1.876 178.330 176.519 -0.108 0.000 1.212 42 W CA 2.681 59.985 57.345 -0.068 0.000 1.271 42 W CB -0.137 29.353 29.460 0.051 0.000 1.126 42 W HN -0.267 8.051 8.180 0.229 0.000 0.535 43 A N -0.501 122.407 122.820 0.147 0.000 1.865 43 A HA -0.471 3.925 4.320 0.126 0.000 0.217 43 A C 1.827 179.507 177.584 0.160 0.000 1.191 43 A CA 3.146 55.257 52.037 0.123 0.000 0.623 43 A CB -0.878 18.195 19.000 0.121 0.000 0.826 43 A HN -0.257 7.973 8.150 0.133 0.000 0.444 44 H N -1.382 117.672 119.070 -0.027 0.000 2.387 44 H HA -0.268 4.268 4.556 -0.033 0.000 0.299 44 H C 3.337 178.573 175.328 -0.153 0.000 1.090 44 H CA 2.343 58.341 56.048 -0.083 0.000 1.332 44 H CB 0.000 29.702 29.762 -0.101 0.000 1.386 44 H HN -0.128 8.150 8.280 -0.003 0.000 0.516 45 N N 0.475 119.081 118.700 -0.157 0.000 2.205 45 N HA -0.260 4.341 4.740 -0.232 0.000 0.186 45 N C 0.993 176.495 175.510 -0.013 0.000 1.015 45 N CA 2.739 55.672 53.050 -0.195 0.000 0.862 45 N CB 0.011 38.285 38.487 -0.354 0.000 0.986 45 N HN -0.055 8.165 8.380 -0.266 0.000 0.429 46 K N -3.226 117.205 120.400 0.052 0.000 2.417 46 K HA 0.090 4.443 4.320 0.054 0.000 0.196 46 K C -0.300 176.331 176.600 0.050 0.000 1.023 46 K CA -1.104 55.220 56.287 0.062 0.000 1.122 46 K CB -0.452 32.093 32.500 0.075 0.000 0.850 46 K HN -0.647 7.530 8.250 0.070 0.114 0.521 47 G N -0.836 107.992 108.800 0.048 0.000 2.160 47 G HA2 -0.419 3.550 3.960 0.016 0.000 0.244 47 G HA3 -0.419 3.557 3.960 0.027 0.000 0.244 47 G C -0.656 174.287 174.900 0.071 0.000 1.022 47 G CA 0.697 45.820 45.100 0.038 0.000 0.741 47 G HN -0.439 7.695 8.290 0.045 0.184 0.508 48 I N 1.267 121.910 120.570 0.123 0.000 2.406 48 I HA 0.304 4.551 4.170 0.128 0.000 0.290 48 I C -2.258 174.002 176.117 0.239 0.000 0.999 48 I CA -3.310 58.081 61.300 0.151 0.000 1.124 48 I CB 2.279 40.356 38.000 0.129 0.000 1.289 48 I HN -0.334 7.962 8.210 0.143 0.000 0.441 49 P HA 0.091 4.836 4.420 0.328 -0.128 0.274 49 P C -1.737 175.769 177.300 0.344 0.000 1.237 49 P CA -1.023 62.260 63.100 0.305 0.000 0.793 49 P CB 0.892 32.791 31.700 0.331 0.000 0.977 50 V N -1.490 118.646 119.914 0.369 0.000 2.604 50 V HA 0.801 5.383 4.120 0.389 -0.229 0.305 50 V C -0.608 175.709 176.094 0.371 0.000 1.043 50 V CA -1.801 60.723 62.300 0.373 0.000 0.888 50 V CB 3.673 35.718 31.823 0.369 0.000 0.995 50 V HN 0.174 8.911 8.190 0.369 -0.325 0.429 51 G N 3.790 112.817 108.800 0.379 0.000 2.524 51 G HA2 0.791 5.158 3.960 0.337 0.000 0.310 51 G HA3 0.791 5.004 3.960 0.422 0.000 0.310 51 G C -2.698 172.341 174.900 0.231 0.000 1.279 51 G CA -1.847 43.467 45.100 0.356 0.000 0.974 51 G HN 0.360 8.878 8.290 0.379 0.000 0.484 52 I N 1.925 122.567 120.570 0.121 0.000 2.359 52 I HA 0.517 4.863 4.170 -0.039 -0.200 0.294 52 I C -1.097 175.090 176.117 0.118 0.000 0.987 52 I CA -0.807 60.486 61.300 -0.012 0.000 1.225 52 I CB 2.323 40.181 38.000 -0.237 0.000 1.366 52 I HN 0.167 8.446 8.210 0.115 0.000 0.466 53 L N 6.614 127.909 121.223 0.121 0.000 2.356 53 L HA 0.702 5.297 4.340 0.175 -0.150 0.277 53 L C -1.241 175.674 176.870 0.076 0.000 0.996 53 L CA -1.243 53.678 54.840 0.135 0.000 0.822 53 L CB 2.060 44.186 42.059 0.110 0.000 1.256 53 L HN 0.304 8.606 8.230 0.120 0.000 0.413 54 T N 1.699 116.288 114.554 0.057 0.000 2.933 54 T HA 0.518 4.891 4.350 0.039 0.000 0.305 54 T C 0.392 175.116 174.700 0.040 0.000 1.092 54 T CA -2.671 59.448 62.100 0.031 0.000 1.008 54 T CB 2.520 71.381 68.868 -0.011 0.000 1.102 54 T HN 0.037 8.323 8.240 0.077 0.000 0.469 55 G N 4.304 113.126 108.800 0.037 0.000 2.511 55 G HA2 -0.073 4.154 3.960 0.032 0.000 0.217 55 G HA3 -0.073 3.906 3.960 0.033 0.000 0.217 55 G C -0.104 174.815 174.900 0.032 0.000 1.133 55 G CA 0.626 45.746 45.100 0.033 0.000 0.792 55 G HN 0.761 9.074 8.290 0.039 0.000 0.539 56 E N 0.216 120.436 120.200 0.032 0.000 2.369 56 E HA 0.070 4.441 4.350 0.036 0.000 0.255 56 E C -1.165 175.450 176.600 0.026 0.000 1.172 56 E CA -0.743 55.677 56.400 0.034 0.000 0.932 56 E CB 1.027 30.752 29.700 0.042 0.000 1.040 56 E HN -0.761 7.618 8.360 0.031 0.000 0.454 57 K N 1.635 122.048 120.400 0.022 0.000 2.637 57 K HA 0.231 4.759 4.320 0.010 -0.203 0.248 57 K C -1.411 175.193 176.600 0.006 0.000 0.971 57 K CA -0.442 55.852 56.287 0.012 0.000 0.858 57 K CB 1.154 33.660 32.500 0.010 0.000 1.170 57 K HN 0.265 8.529 8.250 0.024 0.000 0.443 58 T N 2.626 117.182 114.554 0.005 0.000 2.900 58 T HA 0.405 4.748 4.350 -0.012 0.000 0.303 58 T C -0.237 174.458 174.700 -0.008 0.000 1.142 58 T CA -2.161 59.939 62.100 -0.000 0.000 1.007 58 T CB 3.043 71.925 68.868 0.023 0.000 1.156 58 T HN 0.299 8.835 8.240 0.004 -0.294 0.490 59 E N 2.293 122.478 120.200 -0.025 0.000 2.204 59 E HA -0.123 4.210 4.350 -0.029 0.000 0.194 59 E C 2.069 178.663 176.600 -0.010 0.000 0.989 59 E CA 2.257 58.639 56.400 -0.030 0.000 0.824 59 E CB -0.402 29.267 29.700 -0.052 0.000 0.756 59 E HN 0.746 9.084 8.360 -0.036 0.000 0.477 60 I N -0.134 120.441 120.570 0.009 0.000 2.087 60 I HA -0.483 3.732 4.170 0.074 0.000 0.240 60 I C 2.087 178.299 176.117 0.159 0.000 1.054 60 I CA 3.566 64.919 61.300 0.090 0.000 1.311 60 I CB -0.397 37.668 38.000 0.108 0.000 1.024 60 I HN -0.161 8.034 8.210 -0.011 0.008 0.402 61 V N -1.634 118.356 119.914 0.127 0.000 2.453 61 V HA -0.519 3.679 4.120 0.129 0.000 0.247 61 V C 1.510 177.583 176.094 -0.034 0.000 1.048 61 V CA 3.889 66.234 62.300 0.075 0.000 1.049 61 V CB -0.333 31.515 31.823 0.042 0.000 0.672 61 V HN -0.526 7.721 8.190 0.096 0.000 0.457 62 R N -0.210 120.271 120.500 -0.031 0.000 2.091 62 R HA -0.416 3.880 4.340 -0.074 0.000 0.238 62 R C 1.902 178.169 176.300 -0.055 0.000 1.136 62 R CA 3.936 60.003 56.100 -0.055 0.000 0.959 62 R CB -0.295 29.977 30.300 -0.047 0.000 0.856 62 R HN -0.612 7.648 8.270 -0.017 0.000 0.437 63 R N -2.460 118.020 120.500 -0.034 0.000 2.075 63 R HA -0.306 4.012 4.340 -0.037 0.000 0.232 63 R C 2.220 178.486 176.300 -0.057 0.000 1.126 63 R CA 3.513 59.593 56.100 -0.033 0.000 0.963 63 R CB -0.176 30.117 30.300 -0.012 0.000 0.858 63 R HN 0.014 8.273 8.270 -0.019 0.000 0.435 64 R N -0.793 119.650 120.500 -0.096 0.000 2.081 64 R HA -0.274 3.955 4.340 -0.185 0.000 0.235 64 R C 2.010 178.222 176.300 -0.146 0.000 1.131 64 R CA 2.373 58.340 56.100 -0.220 0.000 0.960 64 R CB -0.740 29.173 30.300 -0.645 0.000 0.856 64 R HN -0.529 7.700 8.270 -0.069 0.000 0.436 65 A N -1.631 121.109 122.820 -0.133 0.000 1.902 65 A HA -0.266 4.018 4.320 -0.059 0.000 0.217 65 A C 1.846 179.399 177.584 -0.052 0.000 1.181 65 A CA 3.210 55.192 52.037 -0.091 0.000 0.623 65 A CB -0.978 17.945 19.000 -0.129 0.000 0.818 65 A HN 0.004 8.066 8.150 -0.146 0.000 0.443 66 E N -1.230 118.935 120.200 -0.058 0.000 2.072 66 E HA -0.363 3.961 4.350 -0.043 0.000 0.191 66 E C 2.694 179.278 176.600 -0.027 0.000 0.985 66 E CA 2.632 59.007 56.400 -0.043 0.000 0.801 66 E CB -0.113 29.561 29.700 -0.044 0.000 0.750 66 E HN -0.407 7.913 8.360 -0.067 0.000 0.452 67 K N -0.227 120.154 120.400 -0.032 0.000 2.113 67 K HA -0.295 4.016 4.320 -0.015 0.000 0.208 67 K C 1.548 178.142 176.600 -0.010 0.000 1.047 67 K CA 2.207 58.480 56.287 -0.024 0.000 0.928 67 K CB -0.198 32.280 32.500 -0.036 0.000 0.716 67 K HN -0.392 7.832 8.250 -0.042 0.000 0.446 68 L N -5.240 115.982 121.223 -0.002 0.000 2.640 68 L HA 0.051 4.399 4.340 0.013 0.000 0.230 68 L C -0.737 176.167 176.870 0.057 0.000 1.123 68 L CA -0.557 54.297 54.840 0.023 0.000 0.900 68 L CB 0.513 42.592 42.059 0.032 0.000 1.146 68 L HN -0.516 7.705 8.230 -0.015 0.000 0.484 69 K N -5.433 114.994 120.400 0.046 0.000 3.129 69 K HA -0.421 3.919 4.320 0.033 0.000 0.273 69 K C -0.426 176.243 176.600 0.114 0.000 1.123 69 K CA 0.371 56.699 56.287 0.068 0.000 0.800 69 K CB -3.350 29.214 32.500 0.107 0.000 1.238 69 K HN -0.520 7.464 8.250 0.022 0.279 0.492 70 V N -1.960 117.996 119.914 0.069 0.000 2.694 70 V HA -0.360 3.840 4.120 0.134 0.000 0.306 70 V C 0.021 176.107 176.094 -0.012 0.000 1.054 70 V CA 2.029 64.374 62.300 0.074 0.000 1.161 70 V CB -0.007 31.842 31.823 0.043 0.000 0.916 70 V HN -0.365 7.842 8.190 0.040 0.007 0.490 71 D N 6.665 127.050 120.400 -0.025 0.000 2.149 71 D HA -0.171 4.268 4.640 -0.336 0.000 0.201 71 D C -0.129 175.732 176.300 -0.731 0.000 0.972 71 D CA 2.808 56.587 54.000 -0.368 0.000 0.835 71 D CB 0.871 41.457 40.800 -0.356 0.000 0.966 71 D HN -0.086 8.339 8.370 0.092 0.000 0.476 72 Y N -4.076 116.242 120.300 0.029 0.000 2.492 72 Y HA 0.089 4.554 4.550 -0.142 0.000 0.346 72 Y C -2.271 173.544 175.900 -0.143 0.000 0.997 72 Y CA -1.041 57.023 58.100 -0.061 0.000 1.025 72 Y CB 3.916 42.443 38.460 0.112 0.000 1.263 72 Y HN -0.604 7.681 8.280 0.009 0.000 0.454 73 L N 2.171 123.244 121.223 -0.250 0.000 2.439 73 L HA 0.518 4.915 4.340 -0.116 -0.127 0.270 73 L C -1.856 174.672 176.870 -0.570 0.000 0.972 73 L CA -0.258 54.423 54.840 -0.265 0.000 0.836 73 L CB 2.910 44.849 42.059 -0.201 0.000 1.255 73 L HN 0.269 8.252 8.230 -0.412 0.000 0.404 74 F N 6.952 126.912 119.950 0.016 0.000 2.499 74 F HA 0.392 4.924 4.527 0.009 0.000 0.333 74 F C -1.437 174.355 175.800 -0.013 0.000 1.138 74 F CA -0.860 57.143 58.000 0.005 0.000 0.945 74 F CB 2.578 41.580 39.000 0.004 0.000 1.181 74 F HN 0.627 8.996 8.300 0.116 0.000 0.435 75 Q N 2.060 121.924 119.800 0.106 0.000 2.240 75 Q HA 0.429 4.955 4.340 0.056 -0.152 0.260 75 Q C 0.663 176.705 176.000 0.069 0.000 1.018 75 Q CA -1.601 54.238 55.803 0.060 0.000 0.898 75 Q CB 2.785 31.532 28.738 0.013 0.000 1.301 75 Q HN 0.246 8.564 8.270 0.080 0.000 0.469 76 G N -0.662 108.166 108.800 0.046 0.000 2.225 76 G HA2 -0.437 3.703 3.960 0.031 0.000 0.267 76 G HA3 -0.437 3.545 3.960 0.036 0.000 0.267 76 G C -0.484 174.440 174.900 0.041 0.000 1.024 76 G CA 0.715 45.838 45.100 0.039 0.000 0.784 76 G HN 0.261 8.470 8.290 0.037 0.103 0.507 77 V N -0.664 119.277 119.914 0.045 0.000 2.470 77 V HA -0.215 3.919 4.120 0.024 0.000 0.276 77 V C 0.727 176.827 176.094 0.010 0.000 1.040 77 V CA 0.784 63.100 62.300 0.027 0.000 1.008 77 V CB 0.172 32.012 31.823 0.027 0.000 0.990 77 V HN -0.503 7.702 8.190 0.052 0.016 0.477 78 V N 7.579 127.491 119.914 -0.003 0.000 2.649 78 V HA -0.164 3.956 4.120 0.001 0.000 0.248 78 V C -0.221 175.863 176.094 -0.017 0.000 1.054 78 V CA 1.771 64.068 62.300 -0.006 0.000 1.073 78 V CB 0.305 32.124 31.823 -0.007 0.000 0.699 78 V HN 0.427 8.613 8.190 -0.007 0.000 0.463 79 D N -0.322 120.057 120.400 -0.035 0.000 2.402 79 D HA 0.145 4.761 4.640 -0.040 0.000 0.252 79 D C -0.251 176.002 176.300 -0.079 0.000 1.294 79 D CA -1.027 52.943 54.000 -0.050 0.000 0.948 79 D CB 0.067 40.837 40.800 -0.051 0.000 1.202 79 D HN -0.457 7.889 8.370 -0.041 0.000 0.561 80 K N 5.174 125.525 120.400 -0.082 0.000 2.097 80 K HA -0.272 3.973 4.320 -0.126 0.000 0.206 80 K C 1.728 178.213 176.600 -0.191 0.000 1.049 80 K CA 3.288 59.495 56.287 -0.133 0.000 0.933 80 K CB 0.147 32.569 32.500 -0.129 0.000 0.717 80 K HN 0.538 8.751 8.250 -0.061 0.000 0.442 81 L N -0.742 120.387 121.223 -0.157 0.000 2.017 81 L HA -0.293 3.932 4.340 -0.191 0.000 0.208 81 L C 1.365 178.150 176.870 -0.142 0.000 1.073 81 L CA 3.095 57.843 54.840 -0.154 0.000 0.745 81 L CB -0.442 41.553 42.059 -0.105 0.000 0.894 81 L HN -0.395 7.834 8.230 -0.125 -0.073 0.432 82 S N -0.491 115.136 115.700 -0.122 0.000 2.382 82 S HA -0.341 4.237 4.470 -0.110 -0.174 0.228 82 S C 2.076 176.576 174.600 -0.168 0.000 1.027 82 S CA 3.788 61.916 58.200 -0.121 0.000 0.991 82 S CB -0.159 62.984 63.200 -0.096 0.000 0.823 82 S HN -0.510 8.031 8.310 -0.107 -0.296 0.469 83 A N 0.492 123.191 122.820 -0.200 0.000 1.898 83 A HA -0.226 3.888 4.320 -0.344 0.000 0.216 83 A C 1.554 178.936 177.584 -0.337 0.000 1.181 83 A CA 2.988 54.840 52.037 -0.308 0.000 0.620 83 A CB -0.859 17.960 19.000 -0.301 0.000 0.819 83 A HN -0.222 7.823 8.150 -0.175 0.000 0.442 84 A N -1.521 121.147 122.820 -0.254 0.000 1.877 84 A HA -0.400 3.793 4.320 -0.211 0.000 0.216 84 A C 1.967 179.445 177.584 -0.177 0.000 1.186 84 A CA 3.134 55.044 52.037 -0.213 0.000 0.620 84 A CB -0.711 18.164 19.000 -0.210 0.000 0.822 84 A HN -0.115 7.894 8.150 -0.236 0.000 0.443 85 E N -1.498 118.608 120.200 -0.156 0.000 2.085 85 E HA -0.478 3.811 4.350 -0.101 0.000 0.194 85 E C 2.780 179.300 176.600 -0.133 0.000 0.994 85 E CA 3.453 59.780 56.400 -0.121 0.000 0.801 85 E CB -0.212 29.428 29.700 -0.100 0.000 0.743 85 E HN -0.214 8.051 8.360 -0.158 0.000 0.453 86 E N -1.973 118.124 120.200 -0.172 0.000 2.106 86 E HA -0.222 4.052 4.350 -0.127 0.000 0.192 86 E C 2.425 178.911 176.600 -0.189 0.000 0.984 86 E CA 2.090 58.388 56.400 -0.170 0.000 0.806 86 E CB -0.344 29.241 29.700 -0.191 0.000 0.750 86 E HN -0.258 7.985 8.360 -0.195 0.000 0.458 87 L N 0.346 121.409 121.223 -0.267 0.000 2.027 87 L HA -0.249 3.951 4.340 -0.233 0.000 0.206 87 L C 1.590 178.350 176.870 -0.184 0.000 1.074 87 L CA 3.209 57.894 54.840 -0.257 0.000 0.745 87 L CB -0.180 41.692 42.059 -0.312 0.000 0.898 87 L HN -0.394 7.645 8.230 -0.318 0.000 0.433 88 C N -2.259 116.955 119.300 -0.144 0.000 2.413 88 C HA -0.549 3.860 4.460 -0.085 0.000 0.277 88 C C 2.012 176.959 174.990 -0.071 0.000 1.265 88 C CA 5.294 64.257 59.018 -0.091 0.000 1.752 88 C CB -0.869 26.832 27.740 -0.065 0.000 1.998 88 C HN 0.099 8.240 8.230 -0.150 0.000 0.489 89 N N 0.035 118.690 118.700 -0.075 0.000 2.166 89 N HA -0.287 4.427 4.740 -0.043 0.000 0.186 89 N C 1.168 176.651 175.510 -0.045 0.000 1.019 89 N CA 3.020 56.037 53.050 -0.054 0.000 0.856 89 N CB -0.057 38.396 38.487 -0.057 0.000 0.993 89 N HN -0.097 8.229 8.380 -0.090 0.000 0.426 90 E N -1.114 119.052 120.200 -0.058 0.000 2.150 90 E HA -0.204 4.132 4.350 -0.023 0.000 0.193 90 E C 1.487 178.072 176.600 -0.026 0.000 0.985 90 E CA 2.172 58.549 56.400 -0.038 0.000 0.814 90 E CB 0.050 29.725 29.700 -0.043 0.000 0.752 90 E HN -0.751 7.562 8.360 -0.078 0.000 0.466 91 L N -4.715 116.482 121.223 -0.043 0.000 2.529 91 L HA 0.100 4.442 4.340 0.004 0.000 0.223 91 L C 0.351 177.220 176.870 -0.002 0.000 1.113 91 L CA -0.176 54.654 54.840 -0.017 0.000 0.861 91 L CB 0.778 42.816 42.059 -0.034 0.000 1.012 91 L HN -0.719 7.363 8.230 -0.066 0.109 0.461 92 G N -2.085 106.708 108.800 -0.011 0.000 2.132 92 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.234 92 G HA3 -0.311 3.651 3.960 0.003 0.000 0.234 92 G C -0.571 174.328 174.900 -0.002 0.000 0.989 92 G CA -0.054 45.044 45.100 -0.004 0.000 0.676 92 G HN -0.499 7.739 8.290 -0.020 0.040 0.522 93 I N -0.474 120.091 120.570 -0.007 0.000 2.437 93 I HA 0.009 4.296 4.170 0.008 -0.112 0.298 93 I C -1.028 175.086 176.117 -0.005 0.000 0.984 93 I CA -0.643 60.657 61.300 0.001 0.000 1.214 93 I CB 1.934 39.938 38.000 0.007 0.000 1.365 93 I HN -0.287 7.914 8.210 -0.016 0.000 0.469 94 N N 4.516 123.218 118.700 0.003 0.000 2.509 94 N HA 0.175 4.912 4.740 -0.006 0.000 0.287 94 N C 1.059 176.574 175.510 0.007 0.000 1.121 94 N CA -0.612 52.438 53.050 0.001 0.000 0.977 94 N CB 1.323 39.813 38.487 0.005 0.000 1.167 94 N HN 0.181 8.931 8.380 0.008 -0.365 0.476 95 L N 2.810 124.034 121.223 0.001 0.000 2.191 95 L HA -0.316 4.032 4.340 0.013 0.000 0.212 95 L C 2.015 178.903 176.870 0.030 0.000 1.103 95 L CA 3.347 58.194 54.840 0.010 0.000 0.769 95 L CB -0.116 41.941 42.059 -0.004 0.000 0.908 95 L HN 0.548 8.774 8.230 -0.006 0.000 0.438 96 E N -0.564 119.651 120.200 0.025 0.000 2.338 96 E HA -0.258 4.186 4.350 0.038 -0.071 0.197 96 E C 1.203 177.825 176.600 0.037 0.000 1.007 96 E CA 2.167 58.586 56.400 0.032 0.000 0.849 96 E CB -0.648 29.065 29.700 0.022 0.000 0.774 96 E HN 0.585 8.938 8.360 0.017 0.017 0.506 97 Q N -1.789 118.032 119.800 0.036 0.000 2.246 97 Q HA 0.156 4.691 4.340 0.036 -0.173 0.202 97 Q C -0.665 175.371 176.000 0.059 0.000 0.883 97 Q CA -0.523 55.303 55.803 0.039 0.000 0.952 97 Q CB 0.526 29.283 28.738 0.032 0.000 1.078 97 Q HN -0.354 7.781 8.270 0.031 0.154 0.493 98 V N -0.122 119.838 119.914 0.076 0.000 2.581 98 V HA 0.566 4.949 4.120 0.123 -0.190 0.303 98 V C -2.000 174.192 176.094 0.162 0.000 1.041 98 V CA -2.163 60.208 62.300 0.119 0.000 0.907 98 V CB 3.140 35.030 31.823 0.112 0.000 0.994 98 V HN -0.415 7.650 8.190 0.071 0.168 0.442 99 A N 6.106 129.053 122.820 0.212 0.000 2.288 99 A HA 0.743 5.473 4.320 0.325 -0.214 0.320 99 A C -2.365 175.555 177.584 0.560 0.000 1.217 99 A CA -2.359 49.873 52.037 0.324 0.000 0.840 99 A CB 2.709 21.758 19.000 0.082 0.000 1.179 99 A HN 0.302 8.572 8.150 0.200 0.000 0.504 100 Y N 6.178 126.730 120.300 0.420 0.000 2.425 100 Y HA 0.852 5.817 4.550 0.294 -0.239 0.344 100 Y C -2.486 173.404 175.900 -0.018 0.000 0.969 100 Y CA -2.305 55.942 58.100 0.246 0.000 1.052 100 Y CB 4.089 42.627 38.460 0.129 0.000 1.215 100 Y HN 0.207 8.834 8.280 0.578 0.000 0.451 101 I N 7.033 127.032 120.570 -0.952 0.000 2.436 101 I HA 0.931 4.777 4.170 -0.933 -0.235 0.289 101 I C -2.527 172.960 176.117 -1.049 0.000 1.010 101 I CA -2.604 58.065 61.300 -1.051 0.000 1.098 101 I CB 3.458 40.787 38.000 -1.118 0.000 1.266 101 I HN -0.262 7.469 8.210 -0.798 0.000 0.434 102 G N 5.475 113.881 108.800 -0.656 0.000 2.682 102 G HA2 0.541 4.337 3.960 -0.273 0.000 0.290 102 G HA3 0.541 4.368 3.960 -0.221 0.000 0.290 102 G C -2.803 172.018 174.900 -0.130 0.000 1.425 102 G CA 0.223 45.132 45.100 -0.318 0.000 0.807 102 G HN -0.155 7.830 8.290 -0.509 0.000 0.482 103 D N -4.108 116.270 120.400 -0.037 0.000 2.510 103 D HA 0.201 4.825 4.640 -0.027 0.000 0.234 103 D C -1.840 174.472 176.300 0.019 0.000 1.178 103 D CA -0.390 53.603 54.000 -0.013 0.000 0.816 103 D CB 2.217 43.013 40.800 -0.006 0.000 1.143 103 D HN -0.364 8.209 8.370 -0.007 -0.207 0.526 104 D N -1.511 118.912 120.400 0.040 0.000 2.752 104 D HA 0.189 4.860 4.640 0.050 0.000 0.313 104 D C 1.242 177.579 176.300 0.061 0.000 1.225 104 D CA -1.653 52.377 54.000 0.050 0.000 0.976 104 D CB 3.525 44.351 40.800 0.044 0.000 1.443 104 D HN -0.478 8.222 8.370 0.049 -0.301 0.515 105 L N 0.626 121.886 121.223 0.061 0.000 2.043 105 L HA -0.367 4.009 4.340 0.060 0.000 0.212 105 L C 1.427 178.325 176.870 0.047 0.000 1.075 105 L CA 3.410 58.284 54.840 0.056 0.000 0.752 105 L CB -0.641 41.449 42.059 0.051 0.000 0.891 105 L HN 0.220 8.487 8.230 0.061 0.000 0.432 106 N N -4.175 114.553 118.700 0.048 0.000 2.521 106 N HA -0.176 4.581 4.740 0.029 0.000 0.188 106 N C 0.564 176.109 175.510 0.058 0.000 1.146 106 N CA 1.662 54.737 53.050 0.041 0.000 0.893 106 N CB -1.764 36.744 38.487 0.035 0.000 0.975 106 N HN 0.110 8.520 8.380 0.049 0.000 0.451 107 D N -0.658 119.797 120.400 0.093 0.000 2.366 107 D HA 0.092 4.843 4.640 0.184 0.000 0.205 107 D C 0.649 177.027 176.300 0.131 0.000 1.022 107 D CA 2.114 56.215 54.000 0.168 0.000 0.868 107 D CB 0.742 41.677 40.800 0.226 0.000 0.953 107 D HN -0.197 8.051 8.370 0.086 0.173 0.514 108 A N 0.954 123.819 122.820 0.074 0.000 1.902 108 A HA -0.411 3.949 4.320 0.066 0.000 0.217 108 A C 1.376 178.981 177.584 0.034 0.000 1.181 108 A CA 3.494 55.563 52.037 0.054 0.000 0.623 108 A CB -0.601 18.418 19.000 0.031 0.000 0.818 108 A HN -0.518 7.669 8.150 0.062 0.000 0.443 109 K N -2.593 117.813 120.400 0.010 0.000 2.057 109 K HA -0.310 4.005 4.320 -0.008 0.000 0.207 109 K C 1.400 177.986 176.600 -0.023 0.000 1.049 109 K CA 2.820 59.100 56.287 -0.011 0.000 0.931 109 K CB -0.428 32.056 32.500 -0.025 0.000 0.714 109 K HN 0.130 8.386 8.250 0.009 0.000 0.440 110 L N -1.670 119.523 121.223 -0.050 0.000 2.072 110 L HA -0.150 4.126 4.340 -0.108 0.000 0.205 110 L C 1.694 178.567 176.870 0.006 0.000 1.079 110 L CA 1.831 56.605 54.840 -0.110 0.000 0.752 110 L CB -0.085 41.764 42.059 -0.351 0.000 0.906 110 L HN -0.716 7.484 8.230 -0.050 0.000 0.436 111 L N -1.589 119.707 121.223 0.121 0.000 2.081 111 L HA -0.451 4.051 4.340 0.270 0.000 0.212 111 L C 2.494 179.424 176.870 0.101 0.000 1.080 111 L CA 3.089 58.038 54.840 0.182 0.000 0.754 111 L CB -0.649 41.508 42.059 0.162 0.000 0.893 111 L HN -0.156 8.153 8.230 0.131 0.000 0.433 112 K N -3.964 116.470 120.400 0.056 0.000 2.504 112 K HA -0.161 4.184 4.320 0.042 0.000 0.195 112 K C 1.109 177.727 176.600 0.030 0.000 1.036 112 K CA 2.037 58.346 56.287 0.037 0.000 0.984 112 K CB -0.062 32.448 32.500 0.017 0.000 0.788 112 K HN -0.578 7.689 8.250 0.046 0.010 0.488 113 R N -3.452 117.064 120.500 0.028 0.000 2.446 113 R HA 0.161 4.510 4.340 0.015 0.000 0.254 113 R C 0.067 176.385 176.300 0.030 0.000 0.918 113 R CA -0.782 55.327 56.100 0.016 0.000 1.069 113 R CB 1.027 31.321 30.300 -0.010 0.000 1.194 113 R HN -0.355 7.764 8.270 0.031 0.170 0.534 114 V N -5.187 114.764 119.914 0.061 0.000 2.997 114 V HA 0.402 4.721 4.120 0.065 -0.161 0.311 114 V C 0.586 176.734 176.094 0.091 0.000 1.066 114 V CA -1.828 60.524 62.300 0.087 0.000 1.039 114 V CB 1.142 33.057 31.823 0.154 0.000 1.081 114 V HN -0.876 7.360 8.190 0.076 0.000 0.467 115 G N 0.615 109.468 108.800 0.089 0.000 2.408 115 G HA2 -0.117 4.072 3.960 0.060 0.000 0.217 115 G HA3 -0.117 4.079 3.960 0.064 -0.197 0.217 115 G C -0.707 174.247 174.900 0.090 0.000 1.150 115 G CA 1.524 46.669 45.100 0.074 0.000 0.776 115 G HN -0.101 8.244 8.290 0.091 0.000 0.542 116 I N -0.231 120.419 120.570 0.133 0.000 2.468 116 I HA 0.433 4.686 4.170 0.139 0.000 0.285 116 I C -2.802 173.490 176.117 0.292 0.000 1.039 116 I CA -1.216 60.184 61.300 0.167 0.000 1.074 116 I CB 3.031 41.091 38.000 0.100 0.000 1.228 116 I HN -0.690 7.614 8.210 0.156 0.000 0.436 117 A N 6.833 129.800 122.820 0.244 0.000 2.276 117 A HA 0.924 5.559 4.320 0.242 -0.169 0.316 117 A C -0.927 176.771 177.584 0.189 0.000 1.229 117 A CA -2.185 49.980 52.037 0.214 0.000 0.851 117 A CB 2.475 21.559 19.000 0.140 0.000 1.165 117 A HN 0.230 8.494 8.150 0.191 0.000 0.513 118 G N 1.321 110.098 108.800 -0.038 0.000 2.452 118 G HA2 0.846 4.805 3.960 -0.001 0.000 0.324 118 G HA3 0.846 4.450 3.960 -0.594 0.000 0.324 118 G C -2.696 172.017 174.900 -0.313 0.000 1.214 118 G CA -1.365 43.593 45.100 -0.237 0.000 0.947 118 G HN 0.457 8.626 8.290 -0.201 0.000 0.478 119 V N 2.742 122.551 119.914 -0.176 0.000 2.686 119 V HA 0.555 4.749 4.120 -0.177 -0.180 0.306 119 V C -2.223 173.802 176.094 -0.114 0.000 1.065 119 V CA -3.486 58.731 62.300 -0.138 0.000 0.894 119 V CB 3.860 35.647 31.823 -0.061 0.000 1.004 119 V HN -0.511 7.609 8.190 -0.116 0.000 0.424 120 P HA 0.031 4.390 4.420 -0.101 0.000 0.270 120 P C -0.177 177.092 177.300 -0.051 0.000 1.223 120 P CA -0.304 62.750 63.100 -0.077 0.000 0.785 120 P CB 0.536 32.212 31.700 -0.041 0.000 0.923 121 A N 1.780 124.564 122.820 -0.059 0.000 2.070 121 A HA -0.233 4.095 4.320 0.014 0.000 0.220 121 A C 0.884 178.479 177.584 0.019 0.000 1.159 121 A CA 2.708 54.739 52.037 -0.010 0.000 0.656 121 A CB -0.183 18.809 19.000 -0.013 0.000 0.800 121 A HN -0.001 8.100 8.150 -0.083 0.000 0.453 122 S N -3.102 112.601 115.700 0.005 0.000 2.562 122 S HA -0.127 4.352 4.470 0.015 0.000 0.221 122 S C 0.523 175.130 174.600 0.012 0.000 0.975 122 S CA 0.547 58.753 58.200 0.010 0.000 0.918 122 S CB -0.520 62.683 63.200 0.006 0.000 0.772 122 S HN -0.139 8.133 8.310 -0.005 0.036 0.531 123 A N 4.577 127.404 122.820 0.011 0.000 2.313 123 A HA 0.249 4.576 4.320 0.010 0.000 0.261 123 A C -2.377 175.221 177.584 0.023 0.000 1.090 123 A CA -1.539 50.505 52.037 0.012 0.000 0.807 123 A CB -0.691 18.310 19.000 0.001 0.000 1.055 123 A HN -0.623 7.481 8.150 0.007 0.050 0.492 124 P HA 0.024 4.452 4.420 0.012 0.000 0.267 124 P C -0.016 177.299 177.300 0.025 0.000 1.200 124 P CA -0.354 62.755 63.100 0.015 0.000 0.772 124 P CB 0.608 32.318 31.700 0.016 0.000 0.855 125 F N 3.797 123.648 119.950 -0.165 0.000 2.087 125 F HA -0.423 4.062 4.527 -0.071 0.000 0.299 125 F C 0.564 176.329 175.800 -0.059 0.000 1.100 125 F CA 4.280 62.191 58.000 -0.149 0.000 1.226 125 F CB -0.157 38.690 39.000 -0.255 0.000 0.983 125 F HN 0.269 8.635 8.300 0.111 0.000 0.479 126 Y N -5.461 114.696 120.300 -0.239 0.000 2.333 126 Y HA -0.284 3.886 4.550 -0.633 0.000 0.290 126 Y C 1.128 176.885 175.900 -0.237 0.000 1.144 126 Y CA 1.604 59.494 58.100 -0.349 0.000 1.228 126 Y CB -0.943 37.460 38.460 -0.095 0.000 0.985 126 Y HN -0.153 7.908 8.280 -0.365 0.000 0.542 127 I N -3.944 116.630 120.570 0.006 0.000 2.494 127 I HA -0.312 3.866 4.170 0.012 0.000 0.250 127 I C 1.876 177.971 176.117 -0.036 0.000 1.112 127 I CA 0.641 61.942 61.300 0.001 0.000 1.438 127 I CB -0.662 37.354 38.000 0.027 0.000 1.111 127 I HN -0.643 7.555 8.210 0.014 0.019 0.431 128 R N 0.139 120.610 120.500 -0.049 0.000 2.105 128 R HA -0.386 3.953 4.340 -0.002 0.000 0.239 128 R C 2.727 179.007 176.300 -0.035 0.000 1.135 128 R CA 3.911 60.000 56.100 -0.018 0.000 0.967 128 R CB -0.363 29.959 30.300 0.037 0.000 0.861 128 R HN -0.063 8.178 8.270 -0.048 0.000 0.442 129 R N -3.036 117.381 120.500 -0.139 0.000 2.328 129 R HA -0.186 4.127 4.340 -0.044 0.000 0.207 129 R C 1.029 177.301 176.300 -0.046 0.000 1.056 129 R CA 2.046 58.078 56.100 -0.112 0.000 1.016 129 R CB -0.935 29.216 30.300 -0.249 0.000 0.872 129 R HN -0.651 7.460 8.270 -0.248 0.010 0.471 130 L N -2.777 118.427 121.223 -0.032 0.000 2.418 130 L HA -0.042 4.301 4.340 0.004 0.000 0.218 130 L C -0.106 176.783 176.870 0.032 0.000 1.125 130 L CA 0.398 55.240 54.840 0.004 0.000 0.835 130 L CB 0.159 42.225 42.059 0.012 0.000 0.953 130 L HN -0.452 7.596 8.230 -0.043 0.156 0.454 131 S N -2.775 112.945 115.700 0.033 0.000 2.566 131 S HA -0.180 4.444 4.470 0.058 -0.119 0.280 131 S C 0.768 175.416 174.600 0.080 0.000 1.343 131 S CA 0.316 58.551 58.200 0.058 0.000 1.036 131 S CB 1.240 64.473 63.200 0.055 0.000 0.866 131 S HN -0.651 7.526 8.310 0.022 0.147 0.526 132 T N -3.105 111.511 114.554 0.104 0.000 3.023 132 T HA 0.258 4.660 4.350 0.085 0.000 0.253 132 T C 0.336 175.103 174.700 0.112 0.000 1.038 132 T CA -0.287 61.872 62.100 0.099 0.000 0.962 132 T CB 0.898 69.821 68.868 0.092 0.000 1.018 132 T HN 0.259 8.468 8.240 0.120 0.103 0.521 133 I N -3.844 116.809 120.570 0.138 0.000 2.828 133 I HA 0.428 4.685 4.170 0.144 0.000 0.302 133 I C -2.466 173.760 176.117 0.181 0.000 1.101 133 I CA -2.250 59.140 61.300 0.149 0.000 1.031 133 I CB 3.304 41.381 38.000 0.128 0.000 1.231 133 I HN -0.698 7.601 8.210 0.148 0.000 0.427 134 F N 4.275 124.257 119.950 0.053 0.000 2.438 134 F HA 0.156 4.710 4.527 0.045 0.000 0.356 134 F C -2.187 173.645 175.800 0.053 0.000 1.099 134 F CA -0.379 57.649 58.000 0.046 0.000 1.185 134 F CB 0.570 39.589 39.000 0.031 0.000 1.115 134 F HN 0.057 8.549 8.300 0.319 0.000 0.526 135 L N 6.952 127.705 121.223 -0.782 0.000 2.313 135 L HA 0.177 4.324 4.340 -0.550 -0.137 0.283 135 L C -1.343 174.852 176.870 -1.125 0.000 1.013 135 L CA -1.229 53.188 54.840 -0.705 0.000 0.816 135 L CB 1.480 43.368 42.059 -0.284 0.000 1.236 135 L HN 0.267 8.128 8.230 -0.615 0.000 0.419 136 E N 2.522 122.217 120.200 -0.842 0.000 2.170 136 E HA -0.149 3.898 4.350 -0.506 0.000 0.191 136 E C 0.267 176.755 176.600 -0.186 0.000 0.981 136 E CA 1.160 57.290 56.400 -0.450 0.000 0.830 136 E CB 0.812 30.448 29.700 -0.106 0.000 0.775 136 E HN 0.310 8.712 8.360 -0.598 -0.401 0.470 137 K N -1.435 118.871 120.400 -0.158 0.000 2.154 137 K HA 0.089 4.493 4.320 -0.044 -0.110 0.264 137 K C -0.123 176.443 176.600 -0.057 0.000 1.008 137 K CA -0.339 55.906 56.287 -0.071 0.000 0.937 137 K CB 1.096 33.569 32.500 -0.044 0.000 1.002 137 K HN -0.461 8.016 8.250 -0.185 -0.338 0.469 138 R N -0.700 119.788 120.500 -0.020 0.000 2.549 138 R HA 0.078 4.410 4.340 -0.012 0.000 0.267 138 R C 0.907 177.215 176.300 0.013 0.000 1.045 138 R CA -0.877 55.220 56.100 -0.005 0.000 1.115 138 R CB 1.528 31.831 30.300 0.006 0.000 1.121 138 R HN 0.062 8.649 8.270 -0.011 -0.323 0.543 139 G N -2.063 106.750 108.800 0.023 0.000 2.321 139 G HA2 -0.344 3.803 3.960 0.069 0.000 0.237 139 G HA3 -0.344 3.847 3.960 0.052 -0.199 0.237 139 G C 0.158 175.095 174.900 0.061 0.000 1.282 139 G CA 0.899 46.031 45.100 0.053 0.000 0.886 139 G HN -0.132 8.167 8.290 0.016 0.000 0.528 140 G N 5.919 114.774 108.800 0.091 0.000 2.184 140 G HA2 -0.407 3.625 3.960 0.120 0.000 0.264 140 G HA3 -0.407 3.602 3.960 0.082 0.000 0.264 140 G C 0.102 175.040 174.900 0.064 0.000 0.975 140 G CA 0.751 45.906 45.100 0.091 0.000 0.642 140 G HN 0.081 8.440 8.290 0.115 0.000 0.536 141 E N -0.416 119.811 120.200 0.045 0.000 2.463 141 E HA 0.085 4.454 4.350 0.032 0.000 0.193 141 E C -0.878 175.735 176.600 0.022 0.000 1.041 141 E CA -0.907 55.511 56.400 0.030 0.000 0.879 141 E CB 0.765 30.475 29.700 0.018 0.000 0.997 141 E HN -0.442 7.883 8.360 0.043 0.061 0.478 142 G N -2.507 106.308 108.800 0.025 0.000 2.140 142 G HA2 -0.331 3.815 3.960 0.006 0.000 0.211 142 G HA3 -0.331 3.636 3.960 0.011 0.000 0.211 142 G C -0.306 174.605 174.900 0.018 0.000 1.013 142 G CA 0.216 45.324 45.100 0.014 0.000 0.705 142 G HN -0.233 8.015 8.290 0.035 0.062 0.508 143 V N 0.318 120.252 119.914 0.034 0.000 2.871 143 V HA -0.226 3.897 4.120 0.005 0.000 0.256 143 V C -0.107 176.038 176.094 0.084 0.000 1.082 143 V CA 1.435 63.754 62.300 0.031 0.000 1.105 143 V CB -0.037 31.793 31.823 0.012 0.000 0.713 143 V HN -0.100 8.115 8.190 0.043 0.000 0.473 144 F N 1.308 121.236 119.950 -0.036 0.000 2.146 144 F HA -0.382 4.211 4.527 0.110 0.000 0.298 144 F C 0.729 176.566 175.800 0.061 0.000 1.096 144 F CA 3.353 61.359 58.000 0.009 0.000 1.275 144 F CB -0.074 38.805 39.000 -0.201 0.000 1.008 144 F HN -0.788 7.725 8.300 0.179 -0.106 0.480 145 R N -0.206 120.227 120.500 -0.112 0.000 2.083 145 R HA -0.554 3.665 4.340 -0.202 0.000 0.237 145 R C 1.712 177.952 176.300 -0.101 0.000 1.137 145 R CA 3.972 59.999 56.100 -0.122 0.000 0.951 145 R CB -0.362 29.941 30.300 0.005 0.000 0.851 145 R HN -0.290 8.250 8.270 0.015 -0.261 0.434 146 E N -1.219 118.954 120.200 -0.045 0.000 2.058 146 E HA -0.345 3.975 4.350 -0.050 0.000 0.194 146 E C 2.022 178.607 176.600 -0.026 0.000 0.997 146 E CA 3.017 59.395 56.400 -0.037 0.000 0.801 146 E CB -0.245 29.436 29.700 -0.031 0.000 0.746 146 E HN -0.555 7.791 8.360 -0.025 0.000 0.450 147 F N 0.219 120.060 119.950 -0.181 0.000 2.069 147 F HA -0.368 4.081 4.527 -0.131 0.000 0.298 147 F C 1.622 177.300 175.800 -0.204 0.000 1.113 147 F CA 3.170 61.067 58.000 -0.173 0.000 1.214 147 F CB 0.160 39.073 39.000 -0.145 0.000 0.978 147 F HN -0.387 7.986 8.300 0.121 0.000 0.474 148 V N -1.138 118.575 119.914 -0.334 0.000 2.287 148 V HA -0.712 3.137 4.120 -0.452 0.000 0.248 148 V C 1.904 177.829 176.094 -0.281 0.000 1.053 148 V CA 4.911 66.982 62.300 -0.382 0.000 1.027 148 V CB -0.318 31.281 31.823 -0.373 0.000 0.646 148 V HN -0.131 7.858 8.190 -0.336 0.000 0.447 149 E N -0.917 119.150 120.200 -0.222 0.000 2.110 149 E HA -0.396 3.768 4.350 -0.311 0.000 0.193 149 E C 2.597 179.056 176.600 -0.236 0.000 0.988 149 E CA 3.513 59.763 56.400 -0.251 0.000 0.804 149 E CB -0.399 29.168 29.700 -0.221 0.000 0.745 149 E HN -0.230 8.016 8.360 -0.189 0.000 0.458 150 K N -1.099 119.176 120.400 -0.208 0.000 2.025 150 K HA -0.245 3.986 4.320 -0.148 0.000 0.207 150 K C 2.924 179.393 176.600 -0.218 0.000 1.049 150 K CA 3.360 59.540 56.287 -0.177 0.000 0.933 150 K CB 0.212 32.641 32.500 -0.118 0.000 0.714 150 K HN -0.507 7.625 8.250 -0.197 0.000 0.438 151 V N -3.845 115.863 119.914 -0.344 0.000 2.970 151 V HA -0.259 3.680 4.120 -0.302 0.000 0.260 151 V C 0.708 176.673 176.094 -0.216 0.000 1.100 151 V CA 3.187 65.290 62.300 -0.329 0.000 1.122 151 V CB -0.016 31.484 31.823 -0.539 0.000 0.721 151 V HN -0.078 7.849 8.190 -0.439 0.000 0.483 152 L N -3.923 117.177 121.223 -0.204 0.000 2.640 152 L HA 0.295 4.567 4.340 -0.112 0.000 0.230 152 L C -0.190 176.591 176.870 -0.148 0.000 1.123 152 L CA -0.799 53.956 54.840 -0.143 0.000 0.900 152 L CB 0.486 42.477 42.059 -0.113 0.000 1.146 152 L HN -0.510 7.579 8.230 -0.235 0.000 0.484 153 G N -0.361 108.341 108.800 -0.164 0.000 2.249 153 G HA2 -0.359 3.517 3.960 -0.140 0.000 0.273 153 G HA3 -0.359 3.529 3.960 -0.119 0.000 0.273 153 G C 0.419 175.199 174.900 -0.200 0.000 1.036 153 G CA 0.439 45.449 45.100 -0.150 0.000 0.824 153 G HN -0.689 7.284 8.290 -0.174 0.213 0.504 154 I N 1.123 121.512 120.570 -0.303 0.000 2.668 154 I HA -0.126 3.983 4.170 -0.478 -0.225 0.285 154 I C -0.436 175.473 176.117 -0.347 0.000 1.168 154 I CA -0.647 60.365 61.300 -0.480 0.000 1.424 154 I CB -1.618 35.866 38.000 -0.860 0.000 1.377 154 I HN -0.338 7.687 8.210 -0.308 0.000 0.560 155 N N 7.161 125.697 118.700 -0.274 0.000 3.102 155 N HA 0.122 4.771 4.740 -0.151 0.000 0.299 155 N C -0.337 175.131 175.510 -0.069 0.000 1.482 155 N CA -1.687 51.275 53.050 -0.147 0.000 0.785 155 N CB 0.899 39.329 38.487 -0.096 0.000 1.680 155 N HN -0.165 8.278 8.380 -0.291 -0.238 0.594 156 L N 0.271 121.481 121.223 -0.021 0.000 2.083 156 L HA -0.148 4.243 4.340 0.085 0.000 0.209 156 L C 1.480 178.430 176.870 0.133 0.000 1.083 156 L CA 2.930 57.807 54.840 0.061 0.000 0.752 156 L CB -0.491 41.585 42.059 0.027 0.000 0.899 156 L HN 0.156 8.364 8.230 -0.036 0.000 0.433 157 E N -1.201 119.040 120.200 0.067 0.000 2.085 157 E HA -0.431 3.970 4.350 0.085 0.000 0.194 157 E C 2.197 178.859 176.600 0.103 0.000 0.994 157 E CA 3.731 60.175 56.400 0.073 0.000 0.801 157 E CB -0.594 29.128 29.700 0.035 0.000 0.743 157 E HN 0.333 8.779 8.360 0.031 -0.067 0.453 158 D N -0.538 119.908 120.400 0.076 0.000 2.117 158 D HA -0.292 4.444 4.640 0.159 0.000 0.197 158 D C 2.186 178.687 176.300 0.334 0.000 0.987 158 D CA 3.396 57.474 54.000 0.131 0.000 0.829 158 D CB -0.383 40.339 40.800 -0.129 0.000 0.961 158 D HN -0.471 8.181 8.370 0.018 -0.271 0.460 159 F N 1.427 121.472 119.950 0.159 0.000 2.102 159 F HA -0.371 4.424 4.527 0.446 0.000 0.298 159 F C 1.386 177.294 175.800 0.181 0.000 1.105 159 F CA 3.453 61.606 58.000 0.254 0.000 1.239 159 F CB 0.256 39.341 39.000 0.141 0.000 0.991 159 F HN -0.634 7.868 8.300 0.337 0.000 0.474 160 I N -1.782 118.886 120.570 0.164 0.000 2.208 160 I HA -0.673 3.457 4.170 -0.066 0.000 0.245 160 I C 1.033 177.135 176.117 -0.025 0.000 1.097 160 I CA 3.831 65.147 61.300 0.026 0.000 1.363 160 I CB -0.221 37.846 38.000 0.111 0.000 1.051 160 I HN -0.086 8.303 8.210 0.298 0.000 0.413 161 A N -2.302 120.548 122.820 0.051 0.000 1.902 161 A HA -0.168 4.326 4.320 0.030 -0.156 0.217 161 A C 2.734 180.339 177.584 0.035 0.000 1.181 161 A CA 2.517 54.585 52.037 0.052 0.000 0.623 161 A CB 0.185 19.240 19.000 0.091 0.000 0.818 161 A HN -0.568 7.640 8.150 0.097 0.000 0.443 162 V N -4.109 115.844 119.914 0.065 0.000 2.667 162 V HA -0.290 3.861 4.120 0.050 0.000 0.252 162 V C 1.027 177.048 176.094 -0.121 0.000 1.065 162 V CA 3.192 65.508 62.300 0.027 0.000 1.083 162 V CB 0.305 32.203 31.823 0.124 0.000 0.692 162 V HN -0.333 7.934 8.190 0.128 0.000 0.468 163 I N -4.098 116.316 120.570 -0.260 0.000 3.793 163 I HA 0.239 4.269 4.170 -0.233 0.000 0.315 163 I C 0.232 176.252 176.117 -0.161 0.000 1.275 163 I CA -0.594 60.532 61.300 -0.289 0.000 1.214 163 I CB -0.563 37.124 38.000 -0.521 0.000 1.018 163 I HN -0.302 7.720 8.210 -0.312 0.000 0.439 164 Q N 0.000 119.737 119.800 -0.105 0.000 2.315 164 Q HA 0.000 4.305 4.340 -0.058 0.000 0.214 164 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 164 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 164 Q HN 0.000 8.159 8.270 -0.093 0.055 0.481