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 1jts_1_S DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.006 0.000 1.109 12 T CA 0.000 62.102 62.100 0.004 0.000 1.349 12 T CB 0.000 68.870 68.868 0.003 0.000 0.612 13 N N 3.971 122.676 118.700 0.009 0.000 2.394 13 N HA 0.122 4.863 4.740 0.002 0.000 0.282 13 N C 0.302 175.821 175.510 0.015 0.000 1.351 13 N CA 0.228 53.285 53.050 0.013 0.000 0.936 13 N CB 0.198 38.693 38.487 0.014 0.000 1.274 13 N HN 0.567 nan 8.380 nan 0.000 0.489 14 L N 0.675 121.908 121.223 0.016 0.000 2.479 14 L HA 0.287 4.628 4.340 0.002 0.000 0.270 14 L C 0.023 176.911 176.870 0.031 0.000 1.236 14 L CA -0.194 54.656 54.840 0.016 0.000 0.823 14 L CB 0.226 42.292 42.059 0.010 0.000 1.098 14 L HN 0.124 nan 8.230 nan 0.000 0.500 15 L N 1.298 122.536 121.223 0.025 0.000 2.360 15 L HA 0.395 4.736 4.340 0.002 0.000 0.271 15 L C -0.315 176.591 176.870 0.061 0.000 1.057 15 L CA -0.230 54.637 54.840 0.045 0.000 0.803 15 L CB 0.848 42.920 42.059 0.022 0.000 1.207 15 L HN 0.683 nan 8.230 nan 0.000 0.445 16 Y N 1.171 121.468 120.300 -0.004 0.000 2.511 16 Y HA 0.371 4.922 4.550 0.002 0.000 0.332 16 Y C 0.205 176.102 175.900 -0.005 0.000 1.177 16 Y CA 0.686 58.783 58.100 -0.005 0.000 1.422 16 Y CB 0.745 39.202 38.460 -0.004 0.000 1.271 16 Y HN 0.637 nan 8.280 nan 0.000 0.550 17 T N 5.858 119.749 114.554 -1.106 0.000 3.047 17 T HA 0.266 4.617 4.350 0.002 0.000 0.340 17 T C 0.063 174.268 174.700 -0.825 0.000 1.421 17 T CA -0.838 60.751 62.100 -0.851 0.000 1.090 17 T CB 1.063 69.724 68.868 -0.345 0.000 1.292 17 T HN 0.832 nan 8.240 nan 0.000 0.480 18 R N 1.953 122.121 120.500 -0.552 0.000 2.357 18 R HA 0.064 4.405 4.340 0.002 0.000 0.202 18 R C 0.881 177.096 176.300 -0.142 0.000 1.047 18 R CA -0.009 55.948 56.100 -0.239 0.000 1.034 18 R CB -0.099 30.141 30.300 -0.100 0.000 0.875 18 R HN 0.401 nan 8.270 nan 0.000 0.473 19 N N 2.883 121.483 118.700 -0.167 0.000 2.416 19 N HA -0.092 4.649 4.740 0.002 0.000 0.271 19 N C -0.224 175.243 175.510 -0.071 0.000 1.245 19 N CA 0.272 53.263 53.050 -0.099 0.000 0.940 19 N CB 0.626 39.054 38.487 -0.098 0.000 1.175 19 N HN 0.171 nan 8.380 nan 0.000 0.483 20 D N 3.239 123.615 120.400 -0.041 0.000 2.652 20 D HA -0.023 4.618 4.640 0.002 0.000 0.247 20 D C -0.146 176.144 176.300 -0.016 0.000 1.232 20 D CA -0.180 53.809 54.000 -0.019 0.000 0.863 20 D CB -0.313 40.483 40.800 -0.007 0.000 1.023 20 D HN 0.020 nan 8.370 nan 0.000 0.474 21 V N 1.398 121.298 119.914 -0.023 0.000 2.546 21 V HA 0.124 4.245 4.120 0.002 0.000 0.284 21 V C 0.872 176.959 176.094 -0.011 0.000 1.050 21 V CA -0.877 61.412 62.300 -0.018 0.000 0.981 21 V CB 1.367 33.175 31.823 -0.024 0.000 0.990 21 V HN 0.465 nan 8.190 nan 0.000 0.474 22 S N 2.426 118.122 115.700 -0.007 0.000 2.593 22 S HA -0.045 4.426 4.470 0.002 0.000 0.300 22 S C 0.592 175.191 174.600 -0.001 0.000 1.267 22 S CA -0.322 57.877 58.200 -0.001 0.000 1.065 22 S CB 0.154 63.352 63.200 -0.002 0.000 0.807 22 S HN 0.738 nan 8.310 nan 0.000 0.499 23 D N 2.090 122.493 120.400 0.006 0.000 2.411 23 D HA -0.027 4.614 4.640 0.002 0.000 0.226 23 D C 1.566 177.868 176.300 0.003 0.000 0.988 23 D CA 1.138 55.142 54.000 0.007 0.000 0.938 23 D CB -0.079 40.731 40.800 0.017 0.000 0.883 23 D HN 0.578 nan 8.370 nan 0.000 0.525 24 S N -0.718 114.982 115.700 0.000 0.000 2.506 24 S HA -0.029 4.442 4.470 0.002 0.000 0.230 24 S C 1.729 176.326 174.600 -0.006 0.000 1.066 24 S CA 0.071 58.270 58.200 -0.002 0.000 0.940 24 S CB 0.166 63.366 63.200 -0.001 0.000 0.818 24 S HN -0.017 nan 8.310 nan 0.000 0.518 25 E N 1.679 121.875 120.200 -0.007 0.000 2.106 25 E HA -0.035 4.316 4.350 0.002 0.000 0.192 25 E C 1.910 178.502 176.600 -0.014 0.000 0.984 25 E CA 1.298 57.691 56.400 -0.011 0.000 0.806 25 E CB -0.035 29.657 29.700 -0.012 0.000 0.750 25 E HN 0.435 nan 8.360 nan 0.000 0.458 26 K N 0.289 120.681 120.400 -0.013 0.000 1.978 26 K HA -0.167 4.154 4.320 0.002 0.000 0.214 26 K C 2.203 178.794 176.600 -0.015 0.000 1.049 26 K CA 1.775 58.052 56.287 -0.017 0.000 0.939 26 K CB -0.185 32.306 32.500 -0.015 0.000 0.721 26 K HN 0.015 nan 8.250 nan 0.000 0.441 27 K N 0.451 120.845 120.400 -0.010 0.000 2.074 27 K HA -0.183 4.139 4.320 0.002 0.000 0.209 27 K C 2.251 178.845 176.600 -0.010 0.000 1.048 27 K CA 1.365 57.647 56.287 -0.008 0.000 0.926 27 K CB -0.234 32.264 32.500 -0.004 0.000 0.713 27 K HN 0.190 nan 8.250 nan 0.000 0.444 28 A N 1.074 123.887 122.820 -0.011 0.000 1.851 28 A HA -0.194 4.127 4.320 0.002 0.000 0.216 28 A C 2.317 179.891 177.584 -0.017 0.000 1.195 28 A CA 2.297 54.327 52.037 -0.012 0.000 0.622 28 A CB -1.154 17.839 19.000 -0.012 0.000 0.831 28 A HN 0.280 nan 8.150 nan 0.000 0.444 29 T N -0.162 114.380 114.554 -0.020 0.000 2.684 29 T HA -0.139 4.212 4.350 0.002 0.000 0.267 29 T C 1.868 176.551 174.700 -0.028 0.000 1.036 29 T CA 1.646 63.730 62.100 -0.026 0.000 1.148 29 T CB -0.585 68.266 68.868 -0.029 0.000 0.863 29 T HN 0.147 nan 8.240 nan 0.000 0.436 30 V N 1.977 121.876 119.914 -0.025 0.000 2.453 30 V HA -0.182 3.939 4.120 0.002 0.000 0.252 30 V C 2.609 178.689 176.094 -0.022 0.000 1.068 30 V CA 1.644 63.929 62.300 -0.025 0.000 1.070 30 V CB -0.582 31.230 31.823 -0.019 0.000 0.664 30 V HN 0.478 nan 8.190 nan 0.000 0.461 31 E N -0.285 119.905 120.200 -0.018 0.000 2.072 31 E HA -0.131 4.220 4.350 0.002 0.000 0.190 31 E C 2.098 178.687 176.600 -0.017 0.000 0.982 31 E CA 0.761 57.153 56.400 -0.014 0.000 0.803 31 E CB -0.566 29.128 29.700 -0.010 0.000 0.755 31 E HN 0.489 nan 8.360 nan 0.000 0.453 32 L N 1.062 122.272 121.223 -0.022 0.000 2.017 32 L HA -0.119 4.222 4.340 0.002 0.000 0.208 32 L C 2.172 179.020 176.870 -0.038 0.000 1.073 32 L CA 1.480 56.305 54.840 -0.026 0.000 0.745 32 L CB -0.702 41.340 42.059 -0.029 0.000 0.894 32 L HN 0.043 nan 8.230 nan 0.000 0.432 33 L N -0.555 120.639 121.223 -0.049 0.000 2.005 33 L HA -0.198 4.143 4.340 0.002 0.000 0.207 33 L C 2.375 179.208 176.870 -0.063 0.000 1.072 33 L CA 1.381 56.178 54.840 -0.072 0.000 0.744 33 L CB -0.920 41.096 42.059 -0.071 0.000 0.895 33 L HN 0.337 nan 8.230 nan 0.000 0.433 34 N N 0.050 118.726 118.700 -0.040 0.000 2.258 34 N HA -0.203 4.538 4.740 0.002 0.000 0.187 34 N C 1.922 177.425 175.510 -0.012 0.000 1.012 34 N CA 1.129 54.164 53.050 -0.025 0.000 0.870 34 N CB -0.133 38.345 38.487 -0.015 0.000 0.977 34 N HN 0.309 nan 8.380 nan 0.000 0.434 35 R N 0.622 121.115 120.500 -0.011 0.000 2.061 35 R HA -0.049 4.293 4.340 0.002 0.000 0.230 35 R C 2.053 178.369 176.300 0.027 0.000 1.140 35 R CA 1.095 57.200 56.100 0.008 0.000 0.940 35 R CB 0.028 30.331 30.300 0.005 0.000 0.839 35 R HN 0.220 nan 8.270 nan 0.000 0.429 36 Q N 0.104 119.907 119.800 0.004 0.000 2.061 36 Q HA -0.143 4.198 4.340 0.002 0.000 0.204 36 Q C 2.272 178.295 176.000 0.039 0.000 0.984 36 Q CA 1.360 57.178 55.803 0.025 0.000 0.846 36 Q CB -0.563 28.079 28.738 -0.160 0.000 0.902 36 Q HN 0.213 nan 8.270 nan 0.000 0.421 37 V N 1.588 121.469 119.914 -0.056 0.000 2.252 37 V HA -0.285 3.836 4.120 0.002 0.000 0.249 37 V C 2.412 178.549 176.094 0.071 0.000 1.056 37 V CA 1.789 64.075 62.300 -0.023 0.000 1.022 37 V CB -0.637 31.164 31.823 -0.037 0.000 0.641 37 V HN 0.284 nan 8.190 nan 0.000 0.445 38 I N -0.558 120.045 120.570 0.056 0.000 2.163 38 I HA -0.352 3.819 4.170 0.002 0.000 0.243 38 I C 2.657 178.823 176.117 0.082 0.000 1.085 38 I CA 2.114 63.449 61.300 0.058 0.000 1.347 38 I CB -0.424 37.599 38.000 0.039 0.000 1.044 38 I HN 0.413 nan 8.210 nan 0.000 0.408 39 Q N 0.494 120.364 119.800 0.117 0.000 2.084 39 Q HA -0.211 4.131 4.340 0.002 0.000 0.202 39 Q C 2.253 178.311 176.000 0.096 0.000 0.978 39 Q CA 1.855 57.721 55.803 0.104 0.000 0.844 39 Q CB -0.033 28.786 28.738 0.135 0.000 0.898 39 Q HN 0.332 nan 8.270 nan 0.000 0.426 40 F N 0.497 120.412 119.950 -0.057 0.000 2.113 40 F HA -0.136 4.391 4.527 0.001 0.000 0.297 40 F C 2.095 177.865 175.800 -0.051 0.000 1.103 40 F CA 0.888 58.850 58.000 -0.063 0.000 1.248 40 F CB -0.367 38.613 39.000 -0.033 0.000 0.999 40 F HN 0.088 nan 8.300 nan 0.000 0.475 41 I N -0.079 120.589 120.570 0.164 0.000 2.151 41 I HA -0.343 3.828 4.170 0.002 0.000 0.243 41 I C 2.217 178.349 176.117 0.024 0.000 1.080 41 I CA 1.951 63.298 61.300 0.078 0.000 1.339 41 I CB -0.450 37.587 38.000 0.061 0.000 1.039 41 I HN 0.107 nan 8.210 nan 0.000 0.409 42 D N 0.756 121.165 120.400 0.015 0.000 2.117 42 D HA -0.183 4.458 4.640 0.002 0.000 0.198 42 D C 1.999 178.260 176.300 -0.064 0.000 0.982 42 D CA 0.927 54.920 54.000 -0.012 0.000 0.828 42 D CB -0.011 40.790 40.800 0.002 0.000 0.967 42 D HN 0.119 nan 8.370 nan 0.000 0.464 43 L N 0.420 121.566 121.223 -0.127 0.000 2.083 43 L HA -0.123 4.218 4.340 0.002 0.000 0.209 43 L C 2.306 179.061 176.870 -0.191 0.000 1.083 43 L CA 2.168 56.864 54.840 -0.240 0.000 0.752 43 L CB -0.953 40.816 42.059 -0.482 0.000 0.899 43 L HN 0.176 nan 8.230 nan 0.000 0.433 44 S N -1.157 114.467 115.700 -0.126 0.000 2.355 44 S HA -0.185 4.286 4.470 0.002 0.000 0.222 44 S C 2.093 176.617 174.600 -0.125 0.000 1.031 44 S CA 1.347 59.492 58.200 -0.091 0.000 0.993 44 S CB -1.043 62.137 63.200 -0.033 0.000 0.859 44 S HN 0.467 nan 8.310 nan 0.000 0.453 45 L N 0.835 122.002 121.223 -0.093 0.000 2.042 45 L HA -0.082 4.260 4.340 0.002 0.000 0.210 45 L C 2.673 179.453 176.870 -0.150 0.000 1.076 45 L CA 1.503 56.288 54.840 -0.093 0.000 0.749 45 L CB -0.600 41.445 42.059 -0.025 0.000 0.893 45 L HN 0.341 nan 8.230 nan 0.000 0.432 46 I N -0.722 119.755 120.570 -0.155 0.000 2.179 46 I HA -0.294 3.878 4.170 0.002 0.000 0.242 46 I C 2.478 178.384 176.117 -0.351 0.000 1.088 46 I CA 1.641 62.783 61.300 -0.264 0.000 1.357 46 I CB -0.527 37.352 38.000 -0.201 0.000 1.051 46 I HN 0.275 nan 8.210 nan 0.000 0.409 47 T N 0.528 114.954 114.554 -0.214 0.000 2.737 47 T HA -0.206 4.145 4.350 0.002 0.000 0.269 47 T C 1.993 176.487 174.700 -0.343 0.000 1.040 47 T CA 1.183 63.178 62.100 -0.175 0.000 1.142 47 T CB -0.146 68.695 68.868 -0.044 0.000 0.861 47 T HN 0.146 nan 8.240 nan 0.000 0.456 48 K N 0.746 120.859 120.400 -0.479 0.000 2.103 48 K HA -0.012 4.309 4.320 0.002 0.000 0.204 48 K C 2.483 178.606 176.600 -0.794 0.000 1.052 48 K CA 1.115 56.882 56.287 -0.867 0.000 0.945 48 K CB -0.388 31.443 32.500 -1.115 0.000 0.722 48 K HN 0.310 nan 8.250 nan 0.000 0.443 49 Q N 0.734 120.290 119.800 -0.406 0.000 2.030 49 Q HA -0.110 4.231 4.340 0.002 0.000 0.204 49 Q C 1.824 177.764 176.000 -0.100 0.000 0.986 49 Q CA 2.324 58.090 55.803 -0.062 0.000 0.843 49 Q CB -0.433 28.256 28.738 -0.082 0.000 0.904 49 Q HN 0.242 nan 8.270 nan 0.000 0.420 50 A N -0.341 122.282 122.820 -0.328 0.000 1.851 50 A HA -0.260 4.061 4.320 0.002 0.000 0.216 50 A C 2.046 179.430 177.584 -0.334 0.000 1.195 50 A CA 2.029 53.827 52.037 -0.397 0.000 0.622 50 A CB -1.431 17.409 19.000 -0.267 0.000 0.831 50 A HN 0.776 nan 8.150 nan 0.000 0.444 51 H N -1.801 117.071 119.070 -0.331 0.000 2.325 51 H HA -0.252 4.304 4.556 0.001 0.000 0.293 51 H C 1.822 177.200 175.328 0.083 0.000 1.106 51 H CA 2.640 58.538 56.048 -0.249 0.000 1.247 51 H CB -0.275 29.183 29.762 -0.506 0.000 1.359 51 H HN 0.624 nan 8.280 nan 0.000 0.488 52 W N 0.674 121.926 121.300 -0.081 0.000 2.409 52 W HA 0.012 4.672 4.660 0.001 0.000 0.299 52 W C 1.261 177.741 176.519 -0.064 0.000 1.203 52 W CA 0.825 58.129 57.345 -0.069 0.000 1.298 52 W CB -0.590 28.881 29.460 0.018 0.000 1.127 52 W HN 0.362 nan 8.180 nan 0.000 0.528 53 N N 0.410 119.187 118.700 0.128 0.000 2.295 53 N HA 0.058 4.799 4.740 0.002 0.000 0.221 53 N C 0.418 175.873 175.510 -0.091 0.000 1.129 53 N CA 0.220 53.251 53.050 -0.033 0.000 0.836 53 N CB -0.090 38.366 38.487 -0.051 0.000 1.040 53 N HN 0.219 nan 8.380 nan 0.000 0.494 54 M N -0.418 119.172 119.600 -0.016 0.000 2.368 54 M HA 0.527 5.008 4.480 0.002 0.000 0.311 54 M C -0.330 176.063 176.300 0.156 0.000 1.168 54 M CA -0.305 55.081 55.300 0.143 0.000 1.044 54 M CB 1.512 34.207 32.600 0.158 0.000 1.506 54 M HN -0.238 nan 8.290 nan 0.000 0.475 55 R N -0.042 120.554 120.500 0.161 0.000 2.663 55 R HA 0.782 5.123 4.340 0.002 0.000 0.267 55 R C -0.769 175.576 176.300 0.075 0.000 1.038 55 R CA -0.203 55.882 56.100 -0.026 0.000 0.886 55 R CB 2.359 32.643 30.300 -0.026 0.000 1.249 55 R HN 1.180 nan 8.270 nan 0.000 0.463 56 G N 0.478 109.294 108.800 0.027 0.000 2.331 56 G HA2 0.248 4.210 3.960 0.002 0.000 0.479 56 G HA3 0.248 4.210 3.960 0.002 0.000 0.479 56 G C -1.269 173.689 174.900 0.097 0.000 1.262 56 G CA -0.551 44.588 45.100 0.064 0.000 1.029 56 G HN 0.750 nan 8.290 nan 0.000 0.487 57 A N -0.280 122.585 122.820 0.074 0.000 2.531 57 A HA 0.511 4.832 4.320 0.002 0.000 0.236 57 A C 1.258 178.890 177.584 0.080 0.000 1.062 57 A CA 1.641 53.717 52.037 0.065 0.000 0.760 57 A CB -0.213 18.811 19.000 0.039 0.000 0.995 57 A HN 2.566 nan 8.150 nan 0.000 0.501 58 N N -0.071 118.667 118.700 0.064 0.000 2.721 58 N HA -0.253 4.488 4.740 0.002 0.000 0.249 58 N C -0.006 175.533 175.510 0.049 0.000 1.072 58 N CA 1.447 54.516 53.050 0.031 0.000 0.710 58 N CB -1.744 36.739 38.487 -0.007 0.000 0.993 58 N HN 0.808 nan 8.380 nan 0.000 0.547 59 F N 0.304 120.239 119.950 -0.025 0.000 2.060 59 F HA -0.051 4.476 4.527 0.001 0.000 0.295 59 F C 2.049 177.838 175.800 -0.020 0.000 1.120 59 F CA 1.614 59.599 58.000 -0.026 0.000 1.205 59 F CB -0.571 38.400 39.000 -0.049 0.000 0.986 59 F HN 0.194 nan 8.300 nan 0.000 0.470 60 I N 1.458 121.783 120.570 -0.410 0.000 2.118 60 I HA -0.274 3.897 4.170 0.002 0.000 0.241 60 I C 2.506 178.417 176.117 -0.342 0.000 1.070 60 I CA 1.869 62.860 61.300 -0.515 0.000 1.327 60 I CB -1.260 36.687 38.000 -0.089 0.000 1.034 60 I HN 0.302 nan 8.210 nan 0.000 0.405 61 A N -0.571 122.121 122.820 -0.213 0.000 1.908 61 A HA -0.186 4.135 4.320 0.002 0.000 0.218 61 A C 2.392 179.827 177.584 -0.247 0.000 1.181 61 A CA 2.389 54.307 52.037 -0.198 0.000 0.627 61 A CB -1.306 17.597 19.000 -0.161 0.000 0.818 61 A HN 0.358 nan 8.150 nan 0.000 0.445 62 V N -0.322 119.446 119.914 -0.244 0.000 2.358 62 V HA -0.253 3.868 4.120 0.002 0.000 0.246 62 V C 2.480 178.410 176.094 -0.273 0.000 1.047 62 V CA 2.013 64.168 62.300 -0.242 0.000 1.035 62 V CB -1.017 30.717 31.823 -0.148 0.000 0.658 62 V HN 0.813 nan 8.190 nan 0.000 0.452 63 H N 0.624 119.413 119.070 -0.468 0.000 2.319 63 H HA -0.210 4.347 4.556 0.001 0.000 0.297 63 H C 2.296 177.513 175.328 -0.184 0.000 1.097 63 H CA 2.355 58.139 56.048 -0.440 0.000 1.285 63 H CB 0.239 29.394 29.762 -1.011 0.000 1.368 63 H HN 0.568 nan 8.280 nan 0.000 0.495 64 E N 0.176 120.211 120.200 -0.276 0.000 2.051 64 E HA -0.141 4.211 4.350 0.002 0.000 0.189 64 E C 2.546 178.910 176.600 -0.393 0.000 0.979 64 E CA 0.651 56.881 56.400 -0.283 0.000 0.803 64 E CB -0.079 29.514 29.700 -0.178 0.000 0.761 64 E HN 0.439 nan 8.360 nan 0.000 0.451 65 M N 0.835 120.176 119.600 -0.431 0.000 2.082 65 M HA -0.235 4.246 4.480 0.002 0.000 0.258 65 M C 1.928 177.603 176.300 -1.042 0.000 1.069 65 M CA 1.397 56.313 55.300 -0.640 0.000 1.102 65 M CB -0.006 32.247 32.600 -0.578 0.000 1.336 65 M HN 0.109 nan 8.290 nan 0.000 0.404 66 L N 0.823 121.561 121.223 -0.809 0.000 2.042 66 L HA -0.255 4.086 4.340 0.002 0.000 0.210 66 L C 2.184 178.655 176.870 -0.665 0.000 1.076 66 L CA 1.913 56.307 54.840 -0.743 0.000 0.749 66 L CB -1.389 40.433 42.059 -0.395 0.000 0.893 66 L HN 0.378 nan 8.230 nan 0.000 0.432 67 D N -0.818 119.181 120.400 -0.667 0.000 2.144 67 D HA -0.138 4.503 4.640 0.002 0.000 0.199 67 D C 2.105 178.162 176.300 -0.405 0.000 0.984 67 D CA 1.313 54.946 54.000 -0.611 0.000 0.834 67 D CB -0.038 40.418 40.800 -0.573 0.000 0.955 67 D HN 0.377 nan 8.370 nan 0.000 0.465 68 G N -0.104 108.442 108.800 -0.423 0.000 2.440 68 G HA2 -0.257 3.704 3.960 0.002 0.000 0.218 68 G HA3 -0.257 3.704 3.960 0.002 0.000 0.218 68 G C 1.445 176.241 174.900 -0.174 0.000 1.154 68 G CA 0.365 45.301 45.100 -0.273 0.000 0.767 68 G HN 0.181 nan 8.290 nan 0.000 0.552 69 F N 0.776 120.459 119.950 -0.445 0.000 2.102 69 F HA 0.075 4.603 4.527 0.003 0.000 0.298 69 F C 2.642 178.334 175.800 -0.179 0.000 1.105 69 F CA 0.811 58.462 58.000 -0.582 0.000 1.239 69 F CB -1.085 37.562 39.000 -0.588 0.000 0.991 69 F HN 0.067 nan 8.300 nan 0.000 0.474 70 R N 0.046 120.544 120.500 -0.003 0.000 2.113 70 R HA -0.191 4.150 4.340 0.002 0.000 0.244 70 R C 2.128 178.430 176.300 0.004 0.000 1.142 70 R CA 2.273 58.351 56.100 -0.036 0.000 0.953 70 R CB -0.636 29.549 30.300 -0.191 0.000 0.860 70 R HN 0.229 nan 8.270 nan 0.000 0.438 71 T N 0.401 114.939 114.554 -0.027 0.000 2.720 71 T HA -0.153 4.198 4.350 0.002 0.000 0.268 71 T C 1.741 176.476 174.700 0.059 0.000 1.037 71 T CA 1.494 63.592 62.100 -0.003 0.000 1.144 71 T CB -0.262 68.587 68.868 -0.031 0.000 0.864 71 T HN 0.479 nan 8.240 nan 0.000 0.444 72 A N 1.069 123.976 122.820 0.145 0.000 1.898 72 A HA 0.013 4.334 4.320 0.002 0.000 0.216 72 A C 2.181 179.938 177.584 0.289 0.000 1.181 72 A CA 1.081 53.253 52.037 0.225 0.000 0.620 72 A CB -0.788 18.536 19.000 0.540 0.000 0.819 72 A HN 0.325 nan 8.150 nan 0.000 0.442 73 L N 0.067 121.516 121.223 0.376 0.000 1.971 73 L HA -0.208 4.133 4.340 0.002 0.000 0.215 73 L C 2.469 179.520 176.870 0.302 0.000 1.072 73 L CA 1.853 56.931 54.840 0.396 0.000 0.758 73 L CB -0.882 41.310 42.059 0.221 0.000 0.889 73 L HN 0.433 nan 8.230 nan 0.000 0.433 74 I N -1.504 119.160 120.570 0.157 0.000 2.194 74 I HA -0.442 3.729 4.170 0.002 0.000 0.246 74 I C 2.825 178.976 176.117 0.056 0.000 1.093 74 I CA 1.493 62.848 61.300 0.092 0.000 1.355 74 I CB -0.511 37.513 38.000 0.039 0.000 1.046 74 I HN 0.511 nan 8.210 nan 0.000 0.413 75 C N 0.894 120.201 119.300 0.012 0.000 2.442 75 C HA -0.220 4.241 4.460 0.002 0.000 0.279 75 C C 2.943 177.882 174.990 -0.085 0.000 1.237 75 C CA 1.232 60.204 59.018 -0.077 0.000 1.722 75 C CB -1.205 26.432 27.740 -0.171 0.000 2.056 75 C HN 0.475 nan 8.230 nan 0.000 0.469 76 H N 0.488 119.584 119.070 0.043 0.000 2.290 76 H HA -0.144 4.414 4.556 0.002 0.000 0.298 76 H C 2.333 177.568 175.328 -0.155 0.000 1.087 76 H CA 2.063 58.087 56.048 -0.040 0.000 1.291 76 H CB -1.128 28.650 29.762 0.028 0.000 1.369 76 H HN 0.617 nan 8.280 nan 0.000 0.492 77 L N 0.569 121.809 121.223 0.028 0.000 1.978 77 L HA -0.262 4.079 4.340 0.002 0.000 0.218 77 L C 2.632 179.463 176.870 -0.065 0.000 1.075 77 L CA 2.017 56.812 54.840 -0.074 0.000 0.767 77 L CB -0.565 41.551 42.059 0.095 0.000 0.890 77 L HN 0.241 nan 8.230 nan 0.000 0.434 78 A N -0.888 121.918 122.820 -0.023 0.000 1.940 78 A HA -0.212 4.109 4.320 0.002 0.000 0.219 78 A C 2.197 179.756 177.584 -0.043 0.000 1.176 78 A CA 2.325 54.345 52.037 -0.028 0.000 0.631 78 A CB -1.147 17.841 19.000 -0.019 0.000 0.814 78 A HN 0.604 nan 8.150 nan 0.000 0.446 79 T N 0.114 114.639 114.554 -0.048 0.000 2.746 79 T HA -0.151 4.200 4.350 0.002 0.000 0.267 79 T C 1.936 176.597 174.700 -0.065 0.000 1.039 79 T CA 1.798 63.869 62.100 -0.048 0.000 1.142 79 T CB -0.309 68.540 68.868 -0.032 0.000 0.866 79 T HN 0.483 nan 8.240 nan 0.000 0.444 80 M N 0.908 120.448 119.600 -0.100 0.000 2.077 80 M HA 0.017 4.498 4.480 0.002 0.000 0.261 80 M C 2.927 179.175 176.300 -0.087 0.000 1.070 80 M CA 1.503 56.730 55.300 -0.121 0.000 1.125 80 M CB -0.555 31.920 32.600 -0.208 0.000 1.339 80 M HN 0.285 nan 8.290 nan 0.000 0.409 81 A N 0.414 123.188 122.820 -0.077 0.000 1.948 81 A HA -0.218 4.103 4.320 0.002 0.000 0.220 81 A C 1.934 179.493 177.584 -0.043 0.000 1.177 81 A CA 2.012 54.018 52.037 -0.051 0.000 0.636 81 A CB -0.777 18.200 19.000 -0.037 0.000 0.815 81 A HN 0.560 nan 8.150 nan 0.000 0.449 82 E N -1.289 118.885 120.200 -0.043 0.000 2.106 82 E HA -0.183 4.168 4.350 0.002 0.000 0.192 82 E C 2.309 178.885 176.600 -0.040 0.000 0.984 82 E CA 1.009 57.386 56.400 -0.037 0.000 0.806 82 E CB -0.087 29.593 29.700 -0.034 0.000 0.750 82 E HN 0.446 nan 8.360 nan 0.000 0.458 83 R N 1.240 121.712 120.500 -0.046 0.000 2.081 83 R HA -0.093 4.248 4.340 0.002 0.000 0.235 83 R C 1.925 178.199 176.300 -0.044 0.000 1.131 83 R CA 1.701 57.773 56.100 -0.046 0.000 0.960 83 R CB -0.780 29.489 30.300 -0.052 0.000 0.856 83 R HN 0.146 nan 8.270 nan 0.000 0.436 84 A N -0.295 122.498 122.820 -0.045 0.000 1.865 84 A HA -0.120 4.201 4.320 0.002 0.000 0.217 84 A C 2.355 179.918 177.584 -0.034 0.000 1.191 84 A CA 1.932 53.945 52.037 -0.039 0.000 0.623 84 A CB -0.861 18.116 19.000 -0.038 0.000 0.826 84 A HN 0.179 nan 8.150 nan 0.000 0.444 85 V N -0.028 119.867 119.914 -0.033 0.000 2.407 85 V HA -0.309 3.812 4.120 0.002 0.000 0.248 85 V C 2.577 178.649 176.094 -0.037 0.000 1.055 85 V CA 2.227 64.508 62.300 -0.030 0.000 1.049 85 V CB -0.952 30.856 31.823 -0.026 0.000 0.662 85 V HN 0.654 nan 8.190 nan 0.000 0.455 86 Q N -0.410 119.365 119.800 -0.041 0.000 2.167 86 Q HA -0.050 4.291 4.340 0.002 0.000 0.202 86 Q C 1.946 177.912 176.000 -0.057 0.000 0.970 86 Q CA 1.137 56.910 55.803 -0.050 0.000 0.855 86 Q CB -0.130 28.580 28.738 -0.046 0.000 0.911 86 Q HN 0.538 nan 8.270 nan 0.000 0.438 87 L N -0.768 120.426 121.223 -0.049 0.000 2.627 87 L HA 0.141 4.482 4.340 0.002 0.000 0.233 87 L C 1.004 177.848 176.870 -0.044 0.000 1.144 87 L CA 0.415 55.227 54.840 -0.047 0.000 0.892 87 L CB -0.042 41.994 42.059 -0.038 0.000 1.039 87 L HN 0.449 nan 8.230 nan 0.000 0.442 88 G N -0.523 108.251 108.800 -0.045 0.000 2.175 88 G HA2 -0.214 3.747 3.960 0.002 0.000 0.244 88 G HA3 -0.214 3.747 3.960 0.002 0.000 0.244 88 G C 0.543 175.433 174.900 -0.018 0.000 0.982 88 G CA -0.172 44.908 45.100 -0.033 0.000 0.641 88 G HN 0.502 nan 8.290 nan 0.000 0.527 89 G N -1.239 107.549 108.800 -0.020 0.000 2.510 89 G HA2 0.636 4.597 3.960 0.002 0.000 0.280 89 G HA3 0.636 4.597 3.960 0.002 0.000 0.280 89 G C -0.439 174.454 174.900 -0.012 0.000 1.386 89 G CA 0.080 45.172 45.100 -0.014 0.000 1.047 89 G HN 0.990 nan 8.290 nan 0.000 0.527 90 V N 0.400 120.308 119.914 -0.009 0.000 2.483 90 V HA 0.593 4.714 4.120 0.002 0.000 0.297 90 V C 0.499 176.588 176.094 -0.009 0.000 1.027 90 V CA -0.819 61.476 62.300 -0.007 0.000 0.855 90 V CB 1.087 32.909 31.823 -0.002 0.000 0.995 90 V HN 1.045 nan 8.190 nan 0.000 0.424 91 A N 6.454 129.267 122.820 -0.011 0.000 2.450 91 A HA 0.669 4.990 4.320 0.002 0.000 0.255 91 A C -0.396 177.185 177.584 -0.006 0.000 1.096 91 A CA -0.022 52.008 52.037 -0.013 0.000 0.778 91 A CB 0.004 18.995 19.000 -0.016 0.000 1.031 91 A HN 0.813 nan 8.150 nan 0.000 0.494 92 L N 3.125 124.345 121.223 -0.004 0.000 2.294 92 L HA 0.586 4.927 4.340 0.002 0.000 0.283 92 L C 0.908 177.782 176.870 0.007 0.000 1.015 92 L CA -0.140 54.702 54.840 0.003 0.000 0.831 92 L CB 1.741 43.802 42.059 0.004 0.000 1.217 92 L HN 0.874 nan 8.230 nan 0.000 0.420 93 G N 0.767 109.573 108.800 0.010 0.000 4.658 93 G HA2 0.124 4.086 3.960 0.002 0.000 0.279 93 G HA3 0.124 4.086 3.960 0.002 0.000 0.279 93 G C 0.259 175.171 174.900 0.019 0.000 0.997 93 G CA -0.062 45.047 45.100 0.016 0.000 0.765 93 G HN 0.505 nan 8.290 nan 0.000 0.442 94 T N -2.564 112.001 114.554 0.018 0.000 2.882 94 T HA 0.365 4.716 4.350 0.002 0.000 0.287 94 T C 1.671 176.385 174.700 0.024 0.000 1.014 94 T CA 0.436 62.548 62.100 0.020 0.000 1.049 94 T CB 1.570 70.448 68.868 0.018 0.000 1.001 94 T HN -0.105 nan 8.240 nan 0.000 0.525 95 T N 1.789 116.359 114.554 0.027 0.000 2.635 95 T HA -0.211 4.140 4.350 0.002 0.000 0.267 95 T C 2.289 177.006 174.700 0.029 0.000 1.040 95 T CA 1.849 63.968 62.100 0.030 0.000 1.156 95 T CB -0.407 68.480 68.868 0.033 0.000 0.863 95 T HN 0.794 nan 8.240 nan 0.000 0.430 96 Q N 1.183 120.998 119.800 0.025 0.000 2.061 96 Q HA -0.084 4.257 4.340 0.002 0.000 0.204 96 Q C 2.510 178.523 176.000 0.022 0.000 0.984 96 Q CA 1.303 57.120 55.803 0.023 0.000 0.846 96 Q CB -1.468 27.282 28.738 0.020 0.000 0.902 96 Q HN 0.461 nan 8.270 nan 0.000 0.421 97 V N 1.739 121.666 119.914 0.021 0.000 2.343 97 V HA -0.227 3.894 4.120 0.002 0.000 0.247 97 V C 2.561 178.668 176.094 0.023 0.000 1.051 97 V CA 1.370 63.682 62.300 0.020 0.000 1.036 97 V CB -0.531 31.302 31.823 0.017 0.000 0.654 97 V HN 0.226 nan 8.190 nan 0.000 0.451 98 I N 0.940 121.526 120.570 0.026 0.000 2.090 98 I HA -0.239 3.932 4.170 0.002 0.000 0.236 98 I C 2.483 178.618 176.117 0.030 0.000 1.064 98 I CA 1.918 63.236 61.300 0.029 0.000 1.324 98 I CB -1.748 36.271 38.000 0.032 0.000 1.044 98 I HN 0.465 nan 8.210 nan 0.000 0.399 99 N N 0.751 119.470 118.700 0.032 0.000 2.258 99 N HA -0.209 4.532 4.740 0.002 0.000 0.187 99 N C 1.907 177.435 175.510 0.030 0.000 1.012 99 N CA 1.860 54.930 53.050 0.034 0.000 0.870 99 N CB 0.134 38.642 38.487 0.035 0.000 0.977 99 N HN 0.349 nan 8.380 nan 0.000 0.434 100 S N -0.347 115.369 115.700 0.026 0.000 2.439 100 S HA 0.120 4.592 4.470 0.002 0.000 0.224 100 S C 1.357 175.970 174.600 0.022 0.000 1.029 100 S CA 0.444 58.658 58.200 0.023 0.000 0.946 100 S CB 0.157 63.369 63.200 0.020 0.000 0.797 100 S HN 0.349 nan 8.310 nan 0.000 0.504 101 K N 1.026 121.439 120.400 0.022 0.000 2.374 101 K HA 0.181 4.502 4.320 0.002 0.000 0.202 101 K C 0.174 176.788 176.600 0.023 0.000 1.040 101 K CA -0.078 56.222 56.287 0.021 0.000 1.085 101 K CB 0.775 33.286 32.500 0.019 0.000 0.873 101 K HN 0.199 nan 8.250 nan 0.000 0.539 102 T N 3.155 117.724 114.554 0.026 0.000 2.902 102 T HA 0.062 4.413 4.350 0.002 0.000 0.301 102 T C -1.672 173.043 174.700 0.025 0.000 1.012 102 T CA -1.132 60.984 62.100 0.027 0.000 1.151 102 T CB 0.657 69.543 68.868 0.030 0.000 0.946 102 T HN 0.068 nan 8.240 nan 0.000 0.542 103 P HA 0.261 nan 4.420 nan 0.000 0.261 103 P C -0.427 176.886 177.300 0.021 0.000 1.352 103 P CA 0.002 63.114 63.100 0.020 0.000 0.891 103 P CB 0.159 31.869 31.700 0.017 0.000 1.383 104 L N 0.080 121.318 121.223 0.025 0.000 2.329 104 L HA 0.425 4.766 4.340 0.002 0.000 0.279 104 L C 0.769 177.671 176.870 0.053 0.000 1.014 104 L CA -1.154 53.708 54.840 0.036 0.000 0.814 104 L CB 1.974 44.051 42.059 0.029 0.000 1.257 104 L HN -0.181 nan 8.230 nan 0.000 0.424 105 K N 1.504 121.940 120.400 0.060 0.000 2.440 105 K HA 0.050 4.371 4.320 0.002 0.000 0.270 105 K C 0.290 176.944 176.600 0.090 0.000 0.980 105 K CA -0.068 56.256 56.287 0.061 0.000 0.953 105 K CB 0.828 33.358 32.500 0.049 0.000 0.925 105 K HN 0.577 nan 8.250 nan 0.000 0.497 106 S N 2.493 118.241 115.700 0.079 0.000 2.560 106 S HA -0.040 4.431 4.470 0.002 0.000 0.284 106 S C -0.824 173.861 174.600 0.141 0.000 1.327 106 S CA -0.375 57.890 58.200 0.108 0.000 1.055 106 S CB 0.109 63.358 63.200 0.081 0.000 0.868 106 S HN 0.457 nan 8.310 nan 0.000 0.506 107 Y N 5.188 125.526 120.300 0.063 0.000 2.319 107 Y HA 0.353 4.904 4.550 0.002 0.000 0.328 107 Y C -1.962 173.988 175.900 0.084 0.000 1.133 107 Y CA -1.948 56.200 58.100 0.080 0.000 1.265 107 Y CB 0.606 39.125 38.460 0.099 0.000 1.218 107 Y HN 0.555 nan 8.280 nan 0.000 0.508 108 P HA -0.050 nan 4.420 nan 0.000 0.256 108 P C -0.473 176.847 177.300 0.034 0.000 1.189 108 P CA 0.384 63.373 63.100 -0.185 0.000 0.808 108 P CB 0.248 31.728 31.700 -0.367 0.000 0.793 109 L N 3.279 124.566 121.223 0.107 0.000 2.718 109 L HA 0.067 4.408 4.340 0.002 0.000 0.242 109 L C 0.745 177.709 176.870 0.157 0.000 1.203 109 L CA 1.196 56.135 54.840 0.165 0.000 1.011 109 L CB -1.044 41.099 42.059 0.140 0.000 1.250 109 L HN 0.380 nan 8.230 nan 0.000 0.437 110 D N -2.787 117.696 120.400 0.138 0.000 2.475 110 D HA 0.066 4.707 4.640 0.002 0.000 0.306 110 D C 0.573 177.022 176.300 0.248 0.000 1.304 110 D CA -0.366 53.749 54.000 0.191 0.000 0.862 110 D CB -0.248 40.613 40.800 0.101 0.000 1.306 110 D HN 0.183 nan 8.370 nan 0.000 0.494 111 I N -1.819 118.819 120.570 0.114 0.000 2.886 111 I HA 0.540 4.712 4.170 0.002 0.000 0.299 111 I C 0.035 176.268 176.117 0.192 0.000 1.044 111 I CA -0.296 61.021 61.300 0.028 0.000 1.310 111 I CB 1.156 38.982 38.000 -0.289 0.000 1.441 111 I HN -0.166 nan 8.210 nan 0.000 0.578 112 H N 0.766 119.813 119.070 -0.038 0.000 2.636 112 H HA 0.197 4.754 4.556 0.002 0.000 0.202 112 H C 0.328 175.759 175.328 0.171 0.000 0.870 112 H CA -0.106 56.030 56.048 0.146 0.000 0.943 112 H CB -0.100 29.720 29.762 0.096 0.000 1.259 112 H HN 0.632 nan 8.280 nan 0.000 0.440 113 N N 1.810 120.625 118.700 0.192 0.000 2.353 113 N HA -0.084 4.657 4.740 0.002 0.000 0.248 113 N C 1.425 177.057 175.510 0.203 0.000 1.240 113 N CA 0.364 53.505 53.050 0.151 0.000 0.862 113 N CB 1.134 39.668 38.487 0.078 0.000 1.086 113 N HN -0.003 nan 8.380 nan 0.000 0.453 114 V N 3.552 123.590 119.914 0.207 0.000 2.219 114 V HA -0.274 3.847 4.120 0.002 0.000 0.248 114 V C 2.482 178.680 176.094 0.174 0.000 1.053 114 V CA 1.652 64.085 62.300 0.222 0.000 1.009 114 V CB -0.600 31.323 31.823 0.167 0.000 0.636 114 V HN 0.687 nan 8.190 nan 0.000 0.445 115 Q N -0.468 119.398 119.800 0.109 0.000 2.173 115 Q HA -0.276 4.066 4.340 0.002 0.000 0.208 115 Q C 2.059 178.103 176.000 0.073 0.000 0.989 115 Q CA 1.960 57.809 55.803 0.077 0.000 0.872 115 Q CB -0.660 28.109 28.738 0.051 0.000 0.909 115 Q HN 0.654 nan 8.270 nan 0.000 0.420 116 D N -0.655 119.776 120.400 0.051 0.000 2.123 116 D HA -0.141 4.500 4.640 0.002 0.000 0.196 116 D C 1.841 178.129 176.300 -0.021 0.000 0.992 116 D CA 1.007 54.993 54.000 -0.023 0.000 0.833 116 D CB -0.121 40.620 40.800 -0.097 0.000 0.954 116 D HN 0.378 nan 8.370 nan 0.000 0.455 117 H N -0.474 118.663 119.070 0.112 0.000 2.372 117 H HA 0.003 4.561 4.556 0.002 0.000 0.301 117 H C 2.139 177.566 175.328 0.165 0.000 1.065 117 H CA 0.424 56.584 56.048 0.187 0.000 1.364 117 H CB -0.120 29.764 29.762 0.203 0.000 1.406 117 H HN 0.090 nan 8.280 nan 0.000 0.521 118 L N 1.407 122.766 121.223 0.227 0.000 2.013 118 L HA -0.207 4.134 4.340 0.002 0.000 0.212 118 L C 2.419 179.365 176.870 0.125 0.000 1.073 118 L CA 1.670 56.592 54.840 0.137 0.000 0.753 118 L CB -0.531 41.579 42.059 0.085 0.000 0.890 118 L HN 0.122 nan 8.230 nan 0.000 0.432 119 K N -0.955 119.509 120.400 0.106 0.000 2.002 119 K HA -0.168 4.153 4.320 0.002 0.000 0.209 119 K C 2.045 178.709 176.600 0.108 0.000 1.048 119 K CA 1.285 57.622 56.287 0.083 0.000 0.930 119 K CB -0.183 32.346 32.500 0.048 0.000 0.714 119 K HN 0.240 nan 8.250 nan 0.000 0.438 120 E N 1.020 121.292 120.200 0.121 0.000 2.058 120 E HA -0.186 4.165 4.350 0.002 0.000 0.194 120 E C 2.171 178.958 176.600 0.312 0.000 0.997 120 E CA 1.134 57.626 56.400 0.153 0.000 0.801 120 E CB -0.268 29.450 29.700 0.031 0.000 0.746 120 E HN 0.295 nan 8.360 nan 0.000 0.450 121 L N 0.528 121.970 121.223 0.364 0.000 1.994 121 L HA -0.174 4.167 4.340 0.002 0.000 0.208 121 L C 2.648 179.683 176.870 0.276 0.000 1.071 121 L CA 1.177 56.222 54.840 0.341 0.000 0.745 121 L CB -0.683 41.497 42.059 0.202 0.000 0.892 121 L HN 0.066 nan 8.230 nan 0.000 0.431 122 A N 0.209 123.124 122.820 0.158 0.000 1.915 122 A HA -0.311 4.010 4.320 0.002 0.000 0.220 122 A C 1.904 179.585 177.584 0.162 0.000 1.198 122 A CA 2.441 54.554 52.037 0.127 0.000 0.647 122 A CB -0.721 18.335 19.000 0.094 0.000 0.825 122 A HN 0.423 nan 8.150 nan 0.000 0.456 123 D N -0.542 119.948 120.400 0.150 0.000 2.078 123 D HA -0.146 4.495 4.640 0.002 0.000 0.193 123 D C 2.268 178.647 176.300 0.132 0.000 0.990 123 D CA 1.465 55.538 54.000 0.121 0.000 0.827 123 D CB -0.441 40.417 40.800 0.097 0.000 0.975 123 D HN 0.448 nan 8.370 nan 0.000 0.451 124 R N 0.029 120.630 120.500 0.167 0.000 2.105 124 R HA -0.169 4.172 4.340 0.002 0.000 0.239 124 R C 2.397 178.734 176.300 0.062 0.000 1.135 124 R CA 0.875 57.045 56.100 0.116 0.000 0.967 124 R CB -1.081 29.307 30.300 0.146 0.000 0.861 124 R HN 0.355 nan 8.270 nan 0.000 0.442 125 Y N 1.426 121.729 120.300 0.004 0.000 2.200 125 Y HA -0.126 4.425 4.550 0.001 0.000 0.290 125 Y C 2.746 178.618 175.900 -0.047 0.000 1.137 125 Y CA 1.270 59.345 58.100 -0.042 0.000 1.163 125 Y CB -0.580 37.871 38.460 -0.015 0.000 0.988 125 Y HN 0.141 nan 8.280 nan 0.000 0.518 126 A N -0.165 122.741 122.820 0.144 0.000 1.908 126 A HA -0.199 4.123 4.320 0.002 0.000 0.218 126 A C 2.131 179.729 177.584 0.024 0.000 1.181 126 A CA 1.907 53.988 52.037 0.074 0.000 0.627 126 A CB -1.003 18.043 19.000 0.076 0.000 0.818 126 A HN 0.360 nan 8.150 nan 0.000 0.445 127 I N -0.341 120.240 120.570 0.018 0.000 2.127 127 I HA -0.217 3.954 4.170 0.002 0.000 0.241 127 I C 2.491 178.587 176.117 -0.034 0.000 1.075 127 I CA 1.376 62.674 61.300 -0.003 0.000 1.334 127 I CB -0.548 37.452 38.000 0.001 0.000 1.040 127 I HN 0.151 nan 8.210 nan 0.000 0.405 128 V N 0.589 120.449 119.914 -0.090 0.000 2.295 128 V HA -0.288 3.833 4.120 0.002 0.000 0.246 128 V C 2.651 178.676 176.094 -0.116 0.000 1.049 128 V CA 1.815 64.026 62.300 -0.148 0.000 1.024 128 V CB -1.466 30.136 31.823 -0.367 0.000 0.648 128 V HN 0.504 nan 8.190 nan 0.000 0.447 129 A N 0.894 123.645 122.820 -0.116 0.000 1.873 129 A HA -0.279 4.042 4.320 0.002 0.000 0.218 129 A C 2.088 179.644 177.584 -0.046 0.000 1.193 129 A CA 2.362 54.349 52.037 -0.084 0.000 0.629 129 A CB -0.816 18.157 19.000 -0.045 0.000 0.826 129 A HN 0.607 nan 8.150 nan 0.000 0.447 130 N N 0.121 118.804 118.700 -0.027 0.000 2.120 130 N HA -0.153 4.588 4.740 0.002 0.000 0.188 130 N C 1.528 177.030 175.510 -0.013 0.000 1.024 130 N CA 1.549 54.589 53.050 -0.017 0.000 0.852 130 N CB -0.555 37.929 38.487 -0.006 0.000 1.003 130 N HN 0.606 nan 8.380 nan 0.000 0.424 131 D N 0.987 121.382 120.400 -0.009 0.000 2.078 131 D HA -0.103 4.538 4.640 0.002 0.000 0.193 131 D C 1.939 178.245 176.300 0.010 0.000 0.990 131 D CA 0.632 54.633 54.000 0.003 0.000 0.827 131 D CB -0.405 40.401 40.800 0.010 0.000 0.975 131 D HN -0.007 nan 8.370 nan 0.000 0.451 132 V N 0.705 120.636 119.914 0.028 0.000 2.469 132 V HA -0.203 3.918 4.120 0.002 0.000 0.251 132 V C 2.644 178.735 176.094 -0.005 0.000 1.064 132 V CA 2.308 64.632 62.300 0.041 0.000 1.066 132 V CB -0.473 31.427 31.823 0.128 0.000 0.667 132 V HN 0.186 nan 8.190 nan 0.000 0.461 133 R N -0.320 120.169 120.500 -0.019 0.000 2.096 133 R HA -0.159 4.182 4.340 0.002 0.000 0.235 133 R C 2.352 178.636 176.300 -0.028 0.000 1.127 133 R CA 1.857 57.936 56.100 -0.034 0.000 0.968 133 R CB -0.174 30.102 30.300 -0.040 0.000 0.861 133 R HN 0.514 nan 8.270 nan 0.000 0.440 134 K N -0.257 120.132 120.400 -0.020 0.000 2.031 134 K HA 0.006 4.327 4.320 0.002 0.000 0.205 134 K C 2.099 178.688 176.600 -0.018 0.000 1.049 134 K CA 1.094 57.370 56.287 -0.017 0.000 0.939 134 K CB -0.148 32.345 32.500 -0.012 0.000 0.717 134 K HN 0.183 nan 8.250 nan 0.000 0.438 135 A N 1.797 124.608 122.820 -0.015 0.000 1.997 135 A HA -0.215 4.106 4.320 0.002 0.000 0.221 135 A C 2.068 179.636 177.584 -0.028 0.000 1.172 135 A CA 1.471 53.497 52.037 -0.019 0.000 0.645 135 A CB -0.891 18.099 19.000 -0.017 0.000 0.813 135 A HN 0.237 nan 8.150 nan 0.000 0.454 136 I N -0.601 119.950 120.570 -0.032 0.000 2.208 136 I HA -0.262 3.909 4.170 0.002 0.000 0.245 136 I C 2.666 178.765 176.117 -0.030 0.000 1.097 136 I CA 1.282 62.560 61.300 -0.036 0.000 1.363 136 I CB -0.739 37.237 38.000 -0.040 0.000 1.051 136 I HN 0.416 nan 8.210 nan 0.000 0.413 137 G N 1.252 110.036 108.800 -0.026 0.000 2.404 137 G HA2 -0.232 3.729 3.960 0.002 0.000 0.214 137 G HA3 -0.232 3.729 3.960 0.002 0.000 0.214 137 G C 1.373 176.261 174.900 -0.020 0.000 1.189 137 G CA 0.695 45.781 45.100 -0.023 0.000 0.789 137 G HN 0.631 nan 8.290 nan 0.000 0.533 138 E N 0.682 120.870 120.200 -0.019 0.000 2.515 138 E HA 0.307 4.658 4.350 0.002 0.000 0.201 138 E C 0.923 177.512 176.600 -0.019 0.000 1.071 138 E CA 0.213 56.603 56.400 -0.017 0.000 0.880 138 E CB -0.050 29.642 29.700 -0.014 0.000 0.828 138 E HN 0.278 nan 8.360 nan 0.000 0.540 139 A N 1.427 124.233 122.820 -0.023 0.000 2.279 139 A HA 0.252 4.573 4.320 0.002 0.000 0.306 139 A C 0.368 177.937 177.584 -0.024 0.000 1.300 139 A CA -0.694 51.328 52.037 -0.026 0.000 0.925 139 A CB 0.780 19.761 19.000 -0.033 0.000 1.152 139 A HN -0.012 nan 8.150 nan 0.000 0.544 140 K N 1.086 121.473 120.400 -0.021 0.000 2.186 140 K HA -0.001 4.320 4.320 0.002 0.000 0.202 140 K C 0.365 176.952 176.600 -0.021 0.000 1.052 140 K CA 0.810 57.085 56.287 -0.019 0.000 0.965 140 K CB 0.021 32.511 32.500 -0.016 0.000 0.746 140 K HN 0.786 nan 8.250 nan 0.000 0.457 141 D N 1.157 121.543 120.400 -0.023 0.000 2.358 141 D HA -0.035 4.606 4.640 0.002 0.000 0.258 141 D C 0.305 176.590 176.300 -0.026 0.000 1.223 141 D CA 0.161 54.147 54.000 -0.024 0.000 0.886 141 D CB 0.554 41.337 40.800 -0.027 0.000 1.120 141 D HN 0.004 nan 8.370 nan 0.000 0.482 142 D N 3.413 123.799 120.400 -0.023 0.000 2.127 142 D HA -0.206 4.435 4.640 0.002 0.000 0.190 142 D C 1.056 177.340 176.300 -0.026 0.000 1.000 142 D CA 1.245 55.231 54.000 -0.023 0.000 0.839 142 D CB 0.076 40.864 40.800 -0.020 0.000 0.955 142 D HN 0.568 nan 8.370 nan 0.000 0.446 143 D N 0.120 120.504 120.400 -0.026 0.000 2.106 143 D HA -0.122 4.519 4.640 0.002 0.000 0.191 143 D C 2.099 178.379 176.300 -0.033 0.000 0.997 143 D CA 1.430 55.413 54.000 -0.028 0.000 0.834 143 D CB -0.750 40.033 40.800 -0.028 0.000 0.956 143 D HN 0.182 nan 8.370 nan 0.000 0.448 144 T N 0.623 115.155 114.554 -0.037 0.000 2.759 144 T HA -0.126 4.225 4.350 0.002 0.000 0.269 144 T C 1.966 176.638 174.700 -0.047 0.000 1.042 144 T CA 1.466 63.539 62.100 -0.045 0.000 1.140 144 T CB -0.288 68.553 68.868 -0.044 0.000 0.864 144 T HN 0.230 nan 8.240 nan 0.000 0.455 145 A N 1.559 124.355 122.820 -0.040 0.000 1.898 145 A HA -0.135 4.186 4.320 0.002 0.000 0.216 145 A C 2.090 179.649 177.584 -0.042 0.000 1.181 145 A CA 2.030 54.043 52.037 -0.040 0.000 0.620 145 A CB -0.868 18.112 19.000 -0.033 0.000 0.819 145 A HN 0.534 nan 8.150 nan 0.000 0.442 146 D N -0.215 120.163 120.400 -0.036 0.000 2.123 146 D HA -0.143 4.498 4.640 0.002 0.000 0.196 146 D C 1.732 178.012 176.300 -0.034 0.000 0.992 146 D CA 1.476 55.456 54.000 -0.032 0.000 0.833 146 D CB -0.212 40.573 40.800 -0.025 0.000 0.954 146 D HN 0.478 nan 8.370 nan 0.000 0.455 147 I N 0.066 120.614 120.570 -0.038 0.000 2.208 147 I HA -0.267 3.904 4.170 0.002 0.000 0.245 147 I C 2.231 178.308 176.117 -0.067 0.000 1.097 147 I CA 0.829 62.105 61.300 -0.039 0.000 1.363 147 I CB -0.237 37.731 38.000 -0.052 0.000 1.051 147 I HN 0.182 nan 8.210 nan 0.000 0.413 148 L N -0.233 120.940 121.223 -0.083 0.000 2.141 148 L HA -0.156 4.185 4.340 0.002 0.000 0.209 148 L C 2.560 179.370 176.870 -0.099 0.000 1.094 148 L CA 1.241 56.019 54.840 -0.104 0.000 0.763 148 L CB -0.915 41.094 42.059 -0.083 0.000 0.908 148 L HN 0.245 nan 8.230 nan 0.000 0.437 149 T N 0.066 114.574 114.554 -0.076 0.000 2.777 149 T HA -0.140 4.211 4.350 0.002 0.000 0.266 149 T C 2.088 176.733 174.700 -0.093 0.000 1.040 149 T CA 1.291 63.346 62.100 -0.075 0.000 1.141 149 T CB -0.221 68.615 68.868 -0.054 0.000 0.868 149 T HN 0.430 nan 8.240 nan 0.000 0.444 150 A N 1.485 124.263 122.820 -0.071 0.000 1.902 150 A HA 0.145 4.466 4.320 0.002 0.000 0.217 150 A C 2.628 180.096 177.584 -0.193 0.000 1.181 150 A CA 1.854 53.866 52.037 -0.042 0.000 0.623 150 A CB -1.073 17.961 19.000 0.057 0.000 0.818 150 A HN 0.511 nan 8.150 nan 0.000 0.443 151 A N -0.939 121.665 122.820 -0.359 0.000 1.898 151 A HA -0.056 4.265 4.320 0.002 0.000 0.216 151 A C 2.487 179.821 177.584 -0.416 0.000 1.181 151 A CA 2.060 53.632 52.037 -0.775 0.000 0.620 151 A CB -0.989 17.737 19.000 -0.458 0.000 0.819 151 A HN 0.585 nan 8.150 nan 0.000 0.442 152 S N -0.614 114.953 115.700 -0.222 0.000 2.359 152 S HA -0.240 4.231 4.470 0.002 0.000 0.224 152 S C 2.195 176.664 174.600 -0.217 0.000 1.035 152 S CA 1.794 59.893 58.200 -0.167 0.000 1.018 152 S CB -0.372 62.763 63.200 -0.109 0.000 0.876 152 S HN 0.553 nan 8.310 nan 0.000 0.448 153 R N 0.617 120.996 120.500 -0.201 0.000 2.103 153 R HA -0.116 4.225 4.340 0.002 0.000 0.242 153 R C 1.803 177.934 176.300 -0.283 0.000 1.142 153 R CA 2.146 58.133 56.100 -0.188 0.000 0.960 153 R CB -0.353 29.871 30.300 -0.126 0.000 0.858 153 R HN 0.415 nan 8.270 nan 0.000 0.439 154 D N -0.584 119.572 120.400 -0.405 0.000 2.120 154 D HA -0.091 4.550 4.640 0.002 0.000 0.202 154 D C 1.781 177.383 176.300 -1.163 0.000 0.972 154 D CA 0.641 54.192 54.000 -0.749 0.000 0.837 154 D CB -0.081 40.354 40.800 -0.608 0.000 0.989 154 D HN 0.091 nan 8.370 nan 0.000 0.469 155 L N 1.259 122.028 121.223 -0.757 0.000 2.043 155 L HA -0.197 4.144 4.340 0.002 0.000 0.212 155 L C 1.682 178.364 176.870 -0.313 0.000 1.075 155 L CA 1.730 56.264 54.840 -0.510 0.000 0.752 155 L CB -0.946 40.931 42.059 -0.303 0.000 0.891 155 L HN 0.031 nan 8.230 nan 0.000 0.432 156 D N -0.602 119.642 120.400 -0.261 0.000 2.144 156 D HA -0.189 4.452 4.640 0.002 0.000 0.199 156 D C 2.203 178.455 176.300 -0.079 0.000 0.984 156 D CA 0.993 54.914 54.000 -0.132 0.000 0.834 156 D CB 0.036 40.761 40.800 -0.125 0.000 0.955 156 D HN 0.261 nan 8.370 nan 0.000 0.465 157 K N -0.059 120.232 120.400 -0.182 0.000 2.057 157 K HA -0.098 4.223 4.320 0.002 0.000 0.206 157 K C 2.161 178.721 176.600 -0.067 0.000 1.050 157 K CA 0.826 57.076 56.287 -0.061 0.000 0.935 157 K CB -0.239 32.159 32.500 -0.170 0.000 0.715 157 K HN 0.171 nan 8.250 nan 0.000 0.439 158 F N 0.767 120.470 119.950 -0.413 0.000 2.075 158 F HA -0.260 4.268 4.527 0.002 0.000 0.297 158 F C 2.386 177.950 175.800 -0.393 0.000 1.113 158 F CA 0.051 57.585 58.000 -0.777 0.000 1.218 158 F CB -0.345 38.025 39.000 -1.050 0.000 0.984 158 F HN 0.107 nan 8.300 nan 0.000 0.472 159 L N 0.575 121.815 121.223 0.028 0.000 1.990 159 L HA -0.271 4.070 4.340 0.002 0.000 0.213 159 L C 2.185 179.156 176.870 0.169 0.000 1.072 159 L CA 1.943 56.829 54.840 0.076 0.000 0.755 159 L CB -1.292 40.834 42.059 0.111 0.000 0.889 159 L HN 0.376 nan 8.230 nan 0.000 0.432 160 W N -0.243 121.069 121.300 0.021 0.000 2.318 160 W HA -0.299 4.362 4.660 0.002 0.000 0.313 160 W C 2.295 178.971 176.519 0.262 0.000 1.221 160 W CA 1.868 59.271 57.345 0.097 0.000 1.266 160 W CB -0.926 28.566 29.460 0.053 0.000 1.150 160 W HN 0.202 nan 8.180 nan 0.000 0.496 161 F N 0.521 120.357 119.950 -0.190 0.000 2.134 161 F HA -0.177 4.351 4.527 0.001 0.000 0.299 161 F C 2.432 178.147 175.800 -0.142 0.000 1.097 161 F CA 1.402 59.206 58.000 -0.327 0.000 1.264 161 F CB -1.418 37.560 39.000 -0.038 0.000 1.001 161 F HN -0.102 nan 8.300 nan 0.000 0.479 162 I N -0.246 120.413 120.570 0.150 0.000 2.127 162 I HA -0.306 3.865 4.170 0.002 0.000 0.241 162 I C 2.320 178.457 176.117 0.035 0.000 1.075 162 I CA 1.536 62.867 61.300 0.052 0.000 1.334 162 I CB -0.626 37.343 38.000 -0.052 0.000 1.040 162 I HN 0.151 nan 8.210 nan 0.000 0.405 163 E N 0.737 120.977 120.200 0.067 0.000 2.058 163 E HA -0.195 4.156 4.350 0.002 0.000 0.194 163 E C 2.247 178.881 176.600 0.057 0.000 0.997 163 E CA 1.700 58.150 56.400 0.083 0.000 0.801 163 E CB -0.115 29.670 29.700 0.142 0.000 0.746 163 E HN 0.356 nan 8.360 nan 0.000 0.450 164 S N 0.974 116.688 115.700 0.024 0.000 2.493 164 S HA -0.083 4.388 4.470 0.002 0.000 0.243 164 S C 1.345 175.906 174.600 -0.065 0.000 0.991 164 S CA 0.564 58.747 58.200 -0.029 0.000 0.957 164 S CB -0.121 62.969 63.200 -0.184 0.000 0.756 164 S HN 0.247 nan 8.310 nan 0.000 0.521 165 N N 0.624 119.285 118.700 -0.066 0.000 2.373 165 N HA 0.205 4.946 4.740 0.002 0.000 0.181 165 N C 0.065 175.563 175.510 -0.019 0.000 1.082 165 N CA 0.173 53.183 53.050 -0.067 0.000 0.885 165 N CB 0.261 38.696 38.487 -0.087 0.000 0.977 165 N HN 0.394 nan 8.380 nan 0.000 0.462 166 I N 3.028 123.602 120.570 0.006 0.000 2.436 166 I HA -0.012 4.159 4.170 0.002 0.000 0.289 166 I C 0.994 177.123 176.117 0.021 0.000 1.083 166 I CA -0.224 61.090 61.300 0.023 0.000 1.372 166 I CB 0.463 38.485 38.000 0.038 0.000 1.408 166 I HN 0.095 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.211 120.200 0.019 0.000 2.725 167 E HA 0.000 4.351 4.350 0.002 0.000 0.291 167 E CA 0.000 56.410 56.400 0.018 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440