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 2hrw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKNQALRAA LDSGRLFTAM AAHNPLVAKL AEQAGFGGIW GSGFELSASY DATA SEQUENCE AVPDANILSM STHLEMMRAI ASTVSIPLIA DIDTGFGNAV NVHYVVPQYE DATA SEQUENCE AAGASAIVME DKTFPKXXXX XXXXXQELVR IEEFQGKIAA ATAARADRDF DATA SEQUENCE VVIARVEALI AGLGQQEAVR RGQAYEEAGA DAILIHSRQK TPDEILAFVK DATA SEQUENCE SWPGKVPLVL VPTAYPQLTE ADIAALSKVG IVIYGNHAIR AAVGAVREVF DATA SEQUENCE ARIRRDGGIR EVDAALPSVK EIIELQGDER MRAVEARYLK 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 T N -1.023 113.550 114.554 0.033 0.000 2.766 2 T HA 0.332 4.682 4.350 0.000 0.000 0.295 2 T C 0.889 175.615 174.700 0.043 0.000 1.024 2 T CA -0.337 61.786 62.100 0.039 0.000 1.018 2 T CB 1.282 70.174 68.868 0.041 0.000 1.002 2 T HN 0.753 nan 8.240 nan 0.000 0.532 3 K N 0.640 121.072 120.400 0.052 0.000 2.103 3 K HA -0.128 4.192 4.320 0.000 0.000 0.207 3 K C 2.240 178.862 176.600 0.035 0.000 1.048 3 K CA 1.520 57.841 56.287 0.057 0.000 0.930 3 K CB -0.229 32.314 32.500 0.071 0.000 0.716 3 K HN 0.495 nan 8.250 nan 0.000 0.444 4 N N 1.126 119.850 118.700 0.041 0.000 2.223 4 N HA -0.156 4.584 4.740 0.000 0.000 0.185 4 N C 1.657 177.165 175.510 -0.004 0.000 1.016 4 N CA 1.216 54.279 53.050 0.022 0.000 0.863 4 N CB -0.066 38.467 38.487 0.077 0.000 0.983 4 N HN 0.368 nan 8.380 nan 0.000 0.429 5 Q N 0.257 120.064 119.800 0.012 0.000 2.096 5 Q HA 0.142 4.482 4.340 0.000 0.000 0.197 5 Q C 2.141 178.136 176.000 -0.008 0.000 0.964 5 Q CA 1.073 56.878 55.803 0.004 0.000 0.838 5 Q CB -0.109 28.639 28.738 0.016 0.000 0.906 5 Q HN 0.347 nan 8.270 nan 0.000 0.444 6 A N 1.301 124.124 122.820 0.006 0.000 1.883 6 A HA -0.213 4.107 4.320 0.000 0.000 0.217 6 A C 2.078 179.637 177.584 -0.041 0.000 1.186 6 A CA 1.368 53.415 52.037 0.017 0.000 0.624 6 A CB -0.679 18.357 19.000 0.060 0.000 0.822 6 A HN 0.325 nan 8.150 nan 0.000 0.444 7 L N -0.565 120.592 121.223 -0.111 0.000 2.005 7 L HA -0.088 4.252 4.340 0.000 0.000 0.207 7 L C 2.436 179.151 176.870 -0.259 0.000 1.072 7 L CA 2.512 57.167 54.840 -0.308 0.000 0.744 7 L CB -0.696 41.185 42.059 -0.296 0.000 0.895 7 L HN 0.388 nan 8.230 nan 0.000 0.433 8 R N 0.039 120.451 120.500 -0.147 0.000 2.105 8 R HA -0.098 4.242 4.340 0.000 0.000 0.239 8 R C 2.136 178.391 176.300 -0.075 0.000 1.135 8 R CA 1.679 57.719 56.100 -0.101 0.000 0.967 8 R CB -0.901 29.369 30.300 -0.051 0.000 0.861 8 R HN 0.509 nan 8.270 nan 0.000 0.442 9 A N -0.003 122.785 122.820 -0.054 0.000 1.933 9 A HA -0.053 4.267 4.320 0.000 0.000 0.218 9 A C 2.340 179.911 177.584 -0.022 0.000 1.175 9 A CA 1.747 53.770 52.037 -0.024 0.000 0.628 9 A CB -0.955 18.044 19.000 -0.003 0.000 0.814 9 A HN 0.483 nan 8.150 nan 0.000 0.444 10 A N -0.447 122.343 122.820 -0.051 0.000 1.930 10 A HA 0.028 4.348 4.320 0.000 0.000 0.217 10 A C 2.159 179.722 177.584 -0.036 0.000 1.175 10 A CA 1.356 53.381 52.037 -0.020 0.000 0.627 10 A CB -0.497 18.480 19.000 -0.039 0.000 0.815 10 A HN 0.463 nan 8.150 nan 0.000 0.443 11 L N -0.474 120.693 121.223 -0.092 0.000 2.056 11 L HA -0.157 4.183 4.340 0.000 0.000 0.207 11 L C 1.886 178.744 176.870 -0.020 0.000 1.078 11 L CA 1.398 56.200 54.840 -0.063 0.000 0.749 11 L CB -0.492 41.513 42.059 -0.089 0.000 0.901 11 L HN 0.339 nan 8.230 nan 0.000 0.433 12 D N -0.845 119.544 120.400 -0.018 0.000 2.194 12 D HA -0.122 4.519 4.640 0.000 0.000 0.204 12 D C 2.344 178.649 176.300 0.008 0.000 0.964 12 D CA 1.510 55.509 54.000 -0.001 0.000 0.846 12 D CB -0.088 40.712 40.800 -0.001 0.000 0.962 12 D HN 0.306 nan 8.370 nan 0.000 0.490 13 S N -0.421 115.285 115.700 0.010 0.000 2.423 13 S HA 0.073 4.543 4.470 0.000 0.000 0.231 13 S C 1.908 176.522 174.600 0.025 0.000 1.014 13 S CA 1.309 59.520 58.200 0.019 0.000 0.965 13 S CB -0.032 63.183 63.200 0.025 0.000 0.785 13 S HN 0.349 nan 8.310 nan 0.000 0.495 14 G N 0.850 109.666 108.800 0.027 0.000 2.194 14 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 14 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 14 G C 0.274 175.199 174.900 0.042 0.000 0.987 14 G CA 0.001 45.121 45.100 0.033 0.000 0.635 14 G HN 0.631 nan 8.290 nan 0.000 0.520 15 R N -0.687 119.845 120.500 0.053 0.000 2.822 15 R HA 0.599 4.939 4.340 0.000 0.000 0.277 15 R C 0.269 176.621 176.300 0.086 0.000 1.102 15 R CA -0.262 55.878 56.100 0.067 0.000 1.207 15 R CB 0.284 30.635 30.300 0.085 0.000 1.139 15 R HN 0.298 nan 8.270 nan 0.000 0.557 16 L N 1.273 122.550 121.223 0.090 0.000 2.282 16 L HA 0.379 4.720 4.340 0.000 0.000 0.288 16 L C -1.312 175.653 176.870 0.158 0.000 1.033 16 L CA -0.174 54.726 54.840 0.101 0.000 0.807 16 L CB 0.903 42.999 42.059 0.062 0.000 1.209 16 L HN 0.398 nan 8.230 nan 0.000 0.423 17 F N 4.105 124.061 119.950 0.009 0.000 2.410 17 F HA 0.571 5.098 4.527 0.001 0.000 0.349 17 F C 0.235 176.056 175.800 0.035 0.000 1.117 17 F CA -0.285 57.730 58.000 0.024 0.000 1.104 17 F CB 1.198 40.202 39.000 0.007 0.000 1.122 17 F HN 0.658 nan 8.300 nan 0.000 0.483 18 T N 3.488 117.843 114.554 -0.331 0.000 2.794 18 T HA 0.823 5.173 4.350 0.000 0.000 0.280 18 T C -0.636 173.915 174.700 -0.248 0.000 0.987 18 T CA -0.664 61.368 62.100 -0.113 0.000 0.993 18 T CB 1.331 70.323 68.868 0.208 0.000 0.939 18 T HN 0.881 nan 8.240 nan 0.000 0.449 19 A N 4.261 127.013 122.820 -0.113 0.000 2.330 19 A HA 0.754 5.074 4.320 0.000 0.000 0.313 19 A C -0.467 177.053 177.584 -0.107 0.000 1.124 19 A CA -0.981 51.011 52.037 -0.074 0.000 0.774 19 A CB 1.414 20.432 19.000 0.030 0.000 1.198 19 A HN 0.915 nan 8.150 nan 0.000 0.465 20 M N 2.879 122.356 119.600 -0.205 0.000 2.404 20 M HA 0.730 5.211 4.480 0.000 0.000 0.338 20 M C 0.213 176.546 176.300 0.055 0.000 1.150 20 M CA -0.848 54.267 55.300 -0.309 0.000 1.016 20 M CB 1.222 33.251 32.600 -0.952 0.000 1.672 20 M HN 1.019 nan 8.290 nan 0.000 0.448 21 A N 3.384 126.320 122.820 0.194 0.000 2.406 21 A HA 0.752 5.072 4.320 0.000 0.000 0.243 21 A C -0.483 177.189 177.584 0.147 0.000 1.082 21 A CA 0.090 52.307 52.037 0.301 0.000 0.786 21 A CB -0.300 18.928 19.000 0.381 0.000 1.029 21 A HN 1.565 nan 8.150 nan 0.000 0.495 22 A N 0.645 123.529 122.820 0.107 0.000 2.512 22 A HA 0.571 4.892 4.320 0.000 0.000 0.294 22 A C -0.106 177.487 177.584 0.015 0.000 1.054 22 A CA -0.184 51.870 52.037 0.028 0.000 0.756 22 A CB 0.497 19.490 19.000 -0.012 0.000 1.293 22 A HN 1.314 nan 8.150 nan 0.000 0.395 23 H N 0.730 119.789 119.070 -0.017 0.000 2.586 23 H HA 0.233 4.789 4.556 0.000 0.000 0.273 23 H C -0.121 175.193 175.328 -0.024 0.000 0.997 23 H CA 0.671 56.702 56.048 -0.028 0.000 1.177 23 H CB 0.206 29.942 29.762 -0.042 0.000 1.471 23 H HN 0.696 nan 8.280 nan 0.000 0.538 24 N N -0.980 117.529 118.700 -0.318 0.000 2.823 24 N HA 0.199 4.939 4.740 0.000 0.000 0.251 24 N C -2.790 172.623 175.510 -0.161 0.000 1.392 24 N CA -1.809 51.126 53.050 -0.193 0.000 0.864 24 N CB 1.593 39.965 38.487 -0.192 0.000 1.481 24 N HN -0.341 nan 8.380 nan 0.000 0.508 25 P HA -0.139 nan 4.420 nan 0.000 0.215 25 P C 1.533 178.797 177.300 -0.060 0.000 1.157 25 P CA 0.827 63.889 63.100 -0.062 0.000 0.874 25 P CB 0.193 31.867 31.700 -0.042 0.000 0.790 26 L N -0.459 120.722 121.223 -0.070 0.000 1.989 26 L HA -0.167 4.174 4.340 0.000 0.000 0.211 26 L C 2.176 179.009 176.870 -0.063 0.000 1.071 26 L CA 1.974 56.780 54.840 -0.055 0.000 0.749 26 L CB -1.247 40.779 42.059 -0.055 0.000 0.890 26 L HN -0.182 nan 8.230 nan 0.000 0.431 27 V N 0.135 119.976 119.914 -0.121 0.000 2.332 27 V HA -0.310 3.810 4.120 0.000 0.000 0.248 27 V C 2.808 178.868 176.094 -0.057 0.000 1.055 27 V CA 1.694 63.923 62.300 -0.119 0.000 1.038 27 V CB -1.304 30.347 31.823 -0.286 0.000 0.651 27 V HN 0.656 nan 8.190 nan 0.000 0.450 28 A N -0.374 122.411 122.820 -0.059 0.000 1.933 28 A HA -0.266 4.054 4.320 0.000 0.000 0.218 28 A C 2.329 179.927 177.584 0.022 0.000 1.175 28 A CA 2.168 54.201 52.037 -0.007 0.000 0.628 28 A CB -0.462 18.532 19.000 -0.009 0.000 0.814 28 A HN 0.546 nan 8.150 nan 0.000 0.444 29 K N -0.225 120.179 120.400 0.007 0.000 2.026 29 K HA -0.065 4.256 4.320 0.000 0.000 0.208 29 K C 1.871 178.490 176.600 0.033 0.000 1.048 29 K CA 1.412 57.710 56.287 0.019 0.000 0.929 29 K CB -0.337 32.166 32.500 0.005 0.000 0.713 29 K HN 0.459 nan 8.250 nan 0.000 0.439 30 L N 0.493 121.732 121.223 0.027 0.000 2.079 30 L HA -0.190 4.150 4.340 0.000 0.000 0.210 30 L C 2.605 179.529 176.870 0.089 0.000 1.081 30 L CA 1.225 56.090 54.840 0.043 0.000 0.752 30 L CB -0.554 41.524 42.059 0.031 0.000 0.896 30 L HN 0.339 nan 8.230 nan 0.000 0.433 31 A N -0.284 122.606 122.820 0.117 0.000 1.930 31 A HA -0.250 4.070 4.320 0.000 0.000 0.217 31 A C 2.270 180.008 177.584 0.257 0.000 1.175 31 A CA 1.748 53.933 52.037 0.247 0.000 0.627 31 A CB -0.454 18.645 19.000 0.164 0.000 0.815 31 A HN 0.483 nan 8.150 nan 0.000 0.443 32 E N -0.186 120.099 120.200 0.141 0.000 2.077 32 E HA -0.252 4.099 4.350 0.000 0.000 0.193 32 E C 2.108 178.741 176.600 0.055 0.000 0.989 32 E CA 1.403 57.862 56.400 0.098 0.000 0.800 32 E CB -0.184 29.558 29.700 0.069 0.000 0.746 32 E HN 0.756 nan 8.360 nan 0.000 0.452 33 Q N -0.414 119.413 119.800 0.045 0.000 2.224 33 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 33 Q C 2.001 177.995 176.000 -0.010 0.000 0.970 33 Q CA 1.031 56.843 55.803 0.015 0.000 0.865 33 Q CB 0.009 28.756 28.738 0.016 0.000 0.922 33 Q HN 0.305 nan 8.270 nan 0.000 0.445 34 A N 0.211 123.034 122.820 0.005 0.000 2.167 34 A HA 0.219 4.539 4.320 0.000 0.000 0.214 34 A C 1.458 178.899 177.584 -0.239 0.000 1.151 34 A CA 0.951 52.942 52.037 -0.077 0.000 0.735 34 A CB -0.171 18.832 19.000 0.006 0.000 0.802 34 A HN 0.459 nan 8.150 nan 0.000 0.467 35 G N -2.175 106.516 108.800 -0.182 0.000 2.131 35 G HA2 -0.183 3.778 3.960 0.000 0.000 0.201 35 G HA3 -0.183 3.778 3.960 0.000 0.000 0.201 35 G C -0.101 174.593 174.900 -0.345 0.000 1.000 35 G CA -0.138 44.819 45.100 -0.239 0.000 0.680 35 G HN 0.242 nan 8.290 nan 0.000 0.514 36 F N 0.136 120.048 119.950 -0.064 0.000 2.403 36 F HA 0.535 5.062 4.527 0.000 0.000 0.320 36 F C 1.924 177.607 175.800 -0.195 0.000 1.176 36 F CA 0.924 58.855 58.000 -0.114 0.000 1.206 36 F CB 0.841 39.798 39.000 -0.071 0.000 1.235 36 F HN -0.009 nan 8.300 nan 0.000 0.565 37 G N 0.116 108.766 108.800 -0.250 0.000 2.403 37 G HA2 0.351 4.312 3.960 0.000 0.000 0.216 37 G HA3 0.351 4.312 3.960 0.000 0.000 0.216 37 G C 0.441 175.104 174.900 -0.395 0.000 1.154 37 G CA 0.753 45.512 45.100 -0.569 0.000 0.784 37 G HN 0.956 nan 8.290 nan 0.000 0.538 38 G N -1.185 107.392 108.800 -0.372 0.000 2.687 38 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 38 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 38 G C -1.542 173.433 174.900 0.126 0.000 1.420 38 G CA -0.719 44.447 45.100 0.110 0.000 0.796 38 G HN -0.012 nan 8.290 nan 0.000 0.485 39 I N 0.242 120.925 120.570 0.188 0.000 2.577 39 I HA 0.407 4.577 4.170 0.000 0.000 0.305 39 I C -0.554 175.739 176.117 0.293 0.000 0.986 39 I CA -1.266 60.141 61.300 0.178 0.000 1.189 39 I CB 1.775 39.853 38.000 0.130 0.000 1.355 39 I HN 0.676 nan 8.210 nan 0.000 0.476 40 W N 5.462 126.788 121.300 0.043 0.000 2.296 40 W HA 0.513 5.173 4.660 0.000 0.000 0.316 40 W C -0.116 176.457 176.519 0.089 0.000 1.022 40 W CA -1.029 56.352 57.345 0.060 0.000 1.324 40 W CB 1.656 31.139 29.460 0.037 0.000 1.227 40 W HN 0.697 nan 8.180 nan 0.000 0.409 41 G N 3.590 112.299 108.800 -0.151 0.000 3.102 41 G HA2 0.020 3.981 3.960 0.000 0.000 0.264 41 G HA3 0.020 3.981 3.960 0.000 0.000 0.264 41 G C 0.224 174.803 174.900 -0.535 0.000 0.788 41 G CA -0.217 44.733 45.100 -0.251 0.000 2.029 41 G HN 0.435 nan 8.290 nan 0.000 0.608 42 S N 0.465 115.626 115.700 -0.900 0.000 2.544 42 S HA 0.248 4.718 4.470 0.000 0.000 0.290 42 S C 1.871 176.316 174.600 -0.258 0.000 1.276 42 S CA 0.239 57.920 58.200 -0.864 0.000 1.075 42 S CB 0.779 63.683 63.200 -0.493 0.000 0.849 42 S HN 0.479 nan 8.310 nan 0.000 0.494 43 G N 4.438 113.089 108.800 -0.248 0.000 2.403 43 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 43 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 43 G C 1.020 175.924 174.900 0.007 0.000 1.154 43 G CA 0.549 45.574 45.100 -0.125 0.000 0.784 43 G HN 0.769 nan 8.290 nan 0.000 0.538 44 F N 1.726 121.637 119.950 -0.065 0.000 2.075 44 F HA -0.033 4.494 4.527 0.000 0.000 0.297 44 F C 2.597 178.394 175.800 -0.005 0.000 1.113 44 F CA 1.952 59.943 58.000 -0.016 0.000 1.218 44 F CB -0.229 38.779 39.000 0.013 0.000 0.984 44 F HN 0.161 nan 8.300 nan 0.000 0.472 45 E N 0.080 120.189 120.200 -0.152 0.000 2.085 45 E HA -0.244 4.106 4.350 0.000 0.000 0.194 45 E C 2.187 178.688 176.600 -0.166 0.000 0.994 45 E CA 1.569 57.834 56.400 -0.225 0.000 0.801 45 E CB -0.608 29.100 29.700 0.013 0.000 0.743 45 E HN 0.413 nan 8.360 nan 0.000 0.453 46 L N 1.202 122.410 121.223 -0.024 0.000 2.056 46 L HA -0.138 4.202 4.340 0.000 0.000 0.207 46 L C 2.441 179.378 176.870 0.111 0.000 1.078 46 L CA 2.086 56.985 54.840 0.098 0.000 0.749 46 L CB -0.571 41.587 42.059 0.165 0.000 0.901 46 L HN 0.038 nan 8.230 nan 0.000 0.433 47 S N -0.788 114.912 115.700 0.001 0.000 2.423 47 S HA -0.044 4.426 4.470 0.000 0.000 0.231 47 S C 2.039 176.602 174.600 -0.061 0.000 1.014 47 S CA 0.672 58.873 58.200 0.002 0.000 0.965 47 S CB -0.785 62.398 63.200 -0.029 0.000 0.785 47 S HN 0.480 nan 8.310 nan 0.000 0.495 48 A N 2.455 125.120 122.820 -0.257 0.000 1.897 48 A HA 0.036 4.356 4.320 0.000 0.000 0.215 48 A C 2.452 179.910 177.584 -0.210 0.000 1.181 48 A CA 1.613 53.444 52.037 -0.342 0.000 0.620 48 A CB -1.214 17.375 19.000 -0.685 0.000 0.821 48 A HN 0.804 nan 8.150 nan 0.000 0.443 49 S N -2.121 113.460 115.700 -0.199 0.000 2.500 49 S HA -0.097 4.373 4.470 0.000 0.000 0.239 49 S C 1.224 175.697 174.600 -0.212 0.000 0.989 49 S CA 1.085 59.156 58.200 -0.214 0.000 0.951 49 S CB -0.572 62.525 63.200 -0.171 0.000 0.759 49 S HN 0.537 nan 8.310 nan 0.000 0.523 50 Y N 1.041 121.289 120.300 -0.085 0.000 2.507 50 Y HA 0.570 5.121 4.550 0.000 0.000 0.254 50 Y C 1.360 177.231 175.900 -0.048 0.000 1.171 50 Y CA -0.548 57.523 58.100 -0.048 0.000 1.238 50 Y CB 0.131 38.570 38.460 -0.034 0.000 1.148 50 Y HN 0.360 nan 8.280 nan 0.000 0.525 51 A N 0.325 123.165 122.820 0.034 0.000 2.745 51 A HA -0.138 4.182 4.320 0.000 0.000 0.296 51 A C -0.143 177.464 177.584 0.039 0.000 1.500 51 A CA 0.918 52.963 52.037 0.014 0.000 0.766 51 A CB -2.409 16.598 19.000 0.013 0.000 1.030 51 A HN 0.511 nan 8.150 nan 0.000 0.489 52 V N -3.958 115.980 119.914 0.040 0.000 2.789 52 V HA 0.866 4.986 4.120 0.000 0.000 0.311 52 V C -2.535 173.572 176.094 0.022 0.000 1.073 52 V CA -2.592 59.729 62.300 0.035 0.000 0.921 52 V CB 1.783 33.629 31.823 0.038 0.000 1.009 52 V HN 0.195 nan 8.190 nan 0.000 0.426 53 P HA 0.139 nan 4.420 nan 0.000 0.267 53 P C -0.550 176.788 177.300 0.064 0.000 1.200 53 P CA 0.263 63.398 63.100 0.058 0.000 0.772 53 P CB 0.304 32.039 31.700 0.058 0.000 0.855 54 D N 2.109 122.574 120.400 0.108 0.000 2.801 54 D HA 0.243 4.883 4.640 0.000 0.000 0.232 54 D C -0.164 176.189 176.300 0.089 0.000 1.128 54 D CA -0.191 53.880 54.000 0.118 0.000 1.003 54 D CB -1.077 39.884 40.800 0.268 0.000 1.110 54 D HN 0.248 nan 8.370 nan 0.000 0.477 55 A N 2.394 125.256 122.820 0.069 0.000 2.956 55 A HA 0.272 4.593 4.320 0.000 0.000 0.294 55 A C 0.598 178.229 177.584 0.080 0.000 0.993 55 A CA -0.562 51.520 52.037 0.076 0.000 1.032 55 A CB -0.330 18.721 19.000 0.086 0.000 1.129 55 A HN 0.412 nan 8.150 nan 0.000 0.505 56 N N 0.025 118.742 118.700 0.028 0.000 2.747 56 N HA -0.159 4.581 4.740 0.000 0.000 0.249 56 N C 0.751 176.290 175.510 0.048 0.000 1.107 56 N CA 0.865 53.915 53.050 0.001 0.000 0.707 56 N CB -0.547 37.884 38.487 -0.095 0.000 1.054 56 N HN 0.514 nan 8.380 nan 0.000 0.555 57 I N 0.355 120.948 120.570 0.037 0.000 2.296 57 I HA 0.005 4.175 4.170 0.000 0.000 0.242 57 I C 1.716 177.825 176.117 -0.013 0.000 1.087 57 I CA 0.700 62.016 61.300 0.027 0.000 1.393 57 I CB -0.558 37.455 38.000 0.022 0.000 1.093 57 I HN 0.195 nan 8.210 nan 0.000 0.421 58 L N 1.614 122.811 121.223 -0.043 0.000 2.525 58 L HA -0.070 4.271 4.340 0.000 0.000 0.278 58 L C 1.048 177.871 176.870 -0.078 0.000 1.218 58 L CA 0.242 55.017 54.840 -0.109 0.000 0.878 58 L CB 0.356 42.340 42.059 -0.124 0.000 1.127 58 L HN 0.201 nan 8.230 nan 0.000 0.492 59 S N 3.247 118.876 115.700 -0.117 0.000 2.563 59 S HA -0.046 4.424 4.470 0.000 0.000 0.284 59 S C 1.088 175.607 174.600 -0.135 0.000 1.331 59 S CA -0.534 57.599 58.200 -0.113 0.000 1.047 59 S CB 0.691 63.818 63.200 -0.121 0.000 0.859 59 S HN 0.690 nan 8.310 nan 0.000 0.514 60 M N 4.061 123.513 119.600 -0.248 0.000 2.229 60 M HA -0.071 4.409 4.480 0.000 0.000 0.264 60 M C 2.042 178.188 176.300 -0.256 0.000 1.063 60 M CA 2.460 57.478 55.300 -0.469 0.000 1.114 60 M CB -1.555 30.390 32.600 -1.093 0.000 1.387 60 M HN 0.868 nan 8.290 nan 0.000 0.420 61 S N -1.215 114.359 115.700 -0.210 0.000 2.453 61 S HA -0.075 4.396 4.470 0.000 0.000 0.231 61 S C 1.686 176.214 174.600 -0.119 0.000 1.005 61 S CA 1.454 59.555 58.200 -0.165 0.000 0.949 61 S CB -0.861 62.254 63.200 -0.142 0.000 0.774 61 S HN 0.522 nan 8.310 nan 0.000 0.510 62 T N 1.399 115.890 114.554 -0.104 0.000 2.746 62 T HA -0.122 4.229 4.350 0.000 0.000 0.267 62 T C 1.689 176.372 174.700 -0.027 0.000 1.039 62 T CA 1.530 63.575 62.100 -0.091 0.000 1.142 62 T CB -0.634 68.126 68.868 -0.180 0.000 0.866 62 T HN 0.655 nan 8.240 nan 0.000 0.444 63 H N 0.611 119.644 119.070 -0.062 0.000 2.326 63 H HA -0.000 4.556 4.556 0.000 0.000 0.301 63 H C 2.410 177.736 175.328 -0.003 0.000 1.081 63 H CA 1.314 57.374 56.048 0.020 0.000 1.334 63 H CB -0.338 29.498 29.762 0.123 0.000 1.385 63 H HN 0.227 nan 8.280 nan 0.000 0.504 64 L N 1.648 122.808 121.223 -0.104 0.000 2.013 64 L HA -0.171 4.169 4.340 0.000 0.000 0.212 64 L C 2.188 178.888 176.870 -0.283 0.000 1.073 64 L CA 1.848 56.456 54.840 -0.386 0.000 0.753 64 L CB -0.498 41.296 42.059 -0.442 0.000 0.890 64 L HN 0.163 nan 8.230 nan 0.000 0.432 65 E N -0.959 119.131 120.200 -0.184 0.000 2.208 65 E HA -0.202 4.148 4.350 0.000 0.000 0.193 65 E C 2.086 178.618 176.600 -0.113 0.000 0.988 65 E CA 1.164 57.485 56.400 -0.131 0.000 0.828 65 E CB -0.443 29.203 29.700 -0.090 0.000 0.763 65 E HN 0.475 nan 8.360 nan 0.000 0.478 66 M N 0.106 119.630 119.600 -0.126 0.000 2.156 66 M HA -0.033 4.447 4.480 0.000 0.000 0.264 66 M C 1.779 177.995 176.300 -0.140 0.000 1.067 66 M CA 1.226 56.462 55.300 -0.107 0.000 1.131 66 M CB -0.203 32.342 32.600 -0.092 0.000 1.368 66 M HN -0.054 nan 8.290 nan 0.000 0.416 67 M N -0.775 118.698 119.600 -0.213 0.000 2.159 67 M HA -0.149 4.331 4.480 0.000 0.000 0.263 67 M C 2.294 178.545 176.300 -0.082 0.000 1.063 67 M CA 1.549 56.761 55.300 -0.146 0.000 1.110 67 M CB -1.425 31.102 32.600 -0.123 0.000 1.374 67 M HN 0.362 nan 8.290 nan 0.000 0.411 68 R N 0.110 120.548 120.500 -0.104 0.000 2.075 68 R HA -0.070 4.270 4.340 0.000 0.000 0.232 68 R C 2.221 178.492 176.300 -0.048 0.000 1.126 68 R CA 1.525 57.582 56.100 -0.071 0.000 0.963 68 R CB -0.144 30.102 30.300 -0.090 0.000 0.858 68 R HN 0.342 nan 8.270 nan 0.000 0.435 69 A N 0.915 123.702 122.820 -0.055 0.000 1.902 69 A HA -0.156 4.165 4.320 0.000 0.000 0.217 69 A C 2.112 179.677 177.584 -0.030 0.000 1.181 69 A CA 1.375 53.388 52.037 -0.040 0.000 0.623 69 A CB -0.451 18.524 19.000 -0.042 0.000 0.818 69 A HN 0.319 nan 8.150 nan 0.000 0.443 70 I N -0.415 120.135 120.570 -0.034 0.000 2.233 70 I HA -0.214 3.956 4.170 0.000 0.000 0.243 70 I C 2.939 179.058 176.117 0.004 0.000 1.093 70 I CA 0.978 62.267 61.300 -0.019 0.000 1.380 70 I CB -0.342 37.644 38.000 -0.023 0.000 1.067 70 I HN 0.330 nan 8.210 nan 0.000 0.413 71 A N 0.637 123.463 122.820 0.010 0.000 2.024 71 A HA -0.206 4.114 4.320 0.000 0.000 0.220 71 A C 2.341 179.939 177.584 0.023 0.000 1.164 71 A CA 2.123 54.178 52.037 0.031 0.000 0.643 71 A CB -0.717 18.307 19.000 0.041 0.000 0.806 71 A HN 0.547 nan 8.150 nan 0.000 0.451 72 S N -2.305 113.400 115.700 0.007 0.000 2.593 72 S HA 0.045 4.515 4.470 0.000 0.000 0.217 72 S C 1.350 175.953 174.600 0.005 0.000 0.966 72 S CA 1.022 59.224 58.200 0.005 0.000 0.914 72 S CB -0.112 63.084 63.200 -0.006 0.000 0.776 72 S HN 0.421 nan 8.310 nan 0.000 0.523 73 T N 1.896 116.454 114.554 0.006 0.000 3.045 73 T HA 0.266 4.616 4.350 0.000 0.000 0.239 73 T C 0.834 175.544 174.700 0.017 0.000 1.008 73 T CA 0.641 62.745 62.100 0.006 0.000 1.143 73 T CB 0.059 68.925 68.868 -0.003 0.000 0.894 73 T HN 0.495 nan 8.240 nan 0.000 0.451 74 V N 0.957 120.887 119.914 0.026 0.000 2.997 74 V HA 0.703 4.823 4.120 0.000 0.000 0.311 74 V C 1.090 177.211 176.094 0.046 0.000 1.066 74 V CA -0.077 62.246 62.300 0.039 0.000 1.039 74 V CB 1.662 33.516 31.823 0.052 0.000 1.081 74 V HN 0.276 nan 8.190 nan 0.000 0.467 75 S N 2.414 118.145 115.700 0.051 0.000 2.524 75 S HA 0.279 4.750 4.470 0.000 0.000 0.215 75 S C 0.591 175.235 174.600 0.073 0.000 0.986 75 S CA 0.126 58.358 58.200 0.054 0.000 0.911 75 S CB -0.690 62.537 63.200 0.045 0.000 0.805 75 S HN 0.982 nan 8.310 nan 0.000 0.501 76 I N -0.748 119.876 120.570 0.089 0.000 2.664 76 I HA 0.638 4.808 4.170 0.000 0.000 0.308 76 I C -2.936 173.271 176.117 0.149 0.000 0.984 76 I CA -3.021 58.355 61.300 0.126 0.000 1.213 76 I CB 0.410 38.489 38.000 0.131 0.000 1.379 76 I HN -0.196 nan 8.210 nan 0.000 0.501 77 P HA 0.096 nan 4.420 nan 0.000 0.266 77 P C -0.937 176.483 177.300 0.201 0.000 1.193 77 P CA -0.075 63.136 63.100 0.183 0.000 0.770 77 P CB 0.489 32.301 31.700 0.186 0.000 0.836 78 L N 4.182 125.494 121.223 0.149 0.000 2.333 78 L HA 0.512 4.852 4.340 0.000 0.000 0.280 78 L C -1.073 175.891 176.870 0.157 0.000 1.004 78 L CA -0.319 54.617 54.840 0.159 0.000 0.820 78 L CB 0.832 42.966 42.059 0.125 0.000 1.247 78 L HN 0.223 nan 8.230 nan 0.000 0.416 79 I N 5.451 126.161 120.570 0.233 0.000 2.330 79 I HA 0.557 4.728 4.170 0.000 0.000 0.289 79 I C 0.190 176.489 176.117 0.304 0.000 1.001 79 I CA -0.601 60.854 61.300 0.258 0.000 1.193 79 I CB 1.576 39.784 38.000 0.347 0.000 1.345 79 I HN 0.816 nan 8.210 nan 0.000 0.461 80 A N 4.814 127.756 122.820 0.203 0.000 2.301 80 A HA 0.303 4.624 4.320 0.000 0.000 0.298 80 A C -0.398 177.214 177.584 0.047 0.000 1.185 80 A CA -0.473 51.658 52.037 0.158 0.000 0.830 80 A CB 0.580 19.747 19.000 0.278 0.000 1.112 80 A HN 0.689 nan 8.150 nan 0.000 0.508 81 D N 2.647 122.937 120.400 -0.183 0.000 2.339 81 D HA 0.253 4.893 4.640 0.000 0.000 0.241 81 D C 0.607 176.687 176.300 -0.366 0.000 1.183 81 D CA -0.282 53.530 54.000 -0.315 0.000 0.859 81 D CB 0.356 40.731 40.800 -0.709 0.000 1.067 81 D HN 0.465 nan 8.370 nan 0.000 0.484 82 I N -0.087 120.287 120.570 -0.327 0.000 3.927 82 I HA 0.222 4.392 4.170 0.000 0.000 0.332 82 I C 0.404 176.153 176.117 -0.613 0.000 1.485 82 I CA -0.587 60.437 61.300 -0.461 0.000 1.131 82 I CB 0.014 37.735 38.000 -0.465 0.000 1.092 82 I HN 0.150 nan 8.210 nan 0.000 0.410 83 D N 2.603 122.753 120.400 -0.417 0.000 4.072 83 D HA -0.315 4.325 4.640 0.000 0.000 0.146 83 D C 1.209 177.322 176.300 -0.311 0.000 0.777 83 D CA 3.201 56.981 54.000 -0.366 0.000 1.099 83 D CB -0.781 39.732 40.800 -0.478 0.000 0.497 83 D HN 0.558 nan 8.370 nan 0.000 0.483 84 T N -1.515 112.802 114.554 -0.395 0.000 3.176 84 T HA 0.492 4.843 4.350 0.000 0.000 0.263 84 T C 1.213 175.774 174.700 -0.231 0.000 1.021 84 T CA 1.150 63.134 62.100 -0.193 0.000 0.905 84 T CB 0.588 69.402 68.868 -0.091 0.000 1.057 84 T HN 1.081 nan 8.240 nan 0.000 0.558 85 G N 1.227 109.748 108.800 -0.465 0.000 2.175 85 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 85 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 85 G C 0.428 175.218 174.900 -0.182 0.000 0.982 85 G CA -0.203 44.719 45.100 -0.296 0.000 0.641 85 G HN 0.725 nan 8.290 nan 0.000 0.527 86 F N -1.644 118.246 119.950 -0.099 0.000 2.988 86 F HA 0.003 4.530 4.527 0.000 0.000 0.287 86 F C 1.642 177.462 175.800 0.034 0.000 0.781 86 F CA 2.090 60.021 58.000 -0.116 0.000 1.221 86 F CB -1.466 37.506 39.000 -0.047 0.000 1.392 86 F HN 1.791 nan 8.300 nan 0.000 0.425 87 G N -0.775 108.135 108.800 0.182 0.000 2.470 87 G HA2 0.328 4.288 3.960 0.000 0.000 0.145 87 G HA3 0.328 4.288 3.960 0.000 0.000 0.145 87 G C -0.632 174.369 174.900 0.167 0.000 1.223 87 G CA -0.196 45.048 45.100 0.240 0.000 1.058 87 G HN 0.596 nan 8.290 nan 0.000 0.469 88 N N -0.055 118.729 118.700 0.140 0.000 2.776 88 N HA 0.682 5.422 4.740 0.000 0.000 0.319 88 N C 1.632 177.188 175.510 0.078 0.000 1.316 88 N CA 0.707 53.817 53.050 0.099 0.000 0.890 88 N CB 0.429 38.971 38.487 0.090 0.000 1.165 88 N HN 1.292 nan 8.380 nan 0.000 0.596 89 A N -0.238 122.609 122.820 0.045 0.000 1.948 89 A HA -0.126 4.194 4.320 0.000 0.000 0.220 89 A C 2.064 179.697 177.584 0.081 0.000 1.177 89 A CA 2.132 54.186 52.037 0.028 0.000 0.636 89 A CB -1.299 17.701 19.000 -0.000 0.000 0.815 89 A HN 0.424 nan 8.150 nan 0.000 0.449 90 V N 1.016 120.991 119.914 0.102 0.000 2.255 90 V HA -0.306 3.814 4.120 0.000 0.000 0.247 90 V C 2.338 178.601 176.094 0.282 0.000 1.051 90 V CA 2.182 64.584 62.300 0.170 0.000 1.018 90 V CB -0.959 30.967 31.823 0.171 0.000 0.641 90 V HN 0.605 nan 8.190 nan 0.000 0.445 91 N N 0.247 119.087 118.700 0.234 0.000 2.104 91 N HA -0.148 4.592 4.740 0.000 0.000 0.190 91 N C 1.848 177.509 175.510 0.251 0.000 1.024 91 N CA 1.648 54.853 53.050 0.259 0.000 0.853 91 N CB -0.392 38.229 38.487 0.223 0.000 1.008 91 N HN 0.370 nan 8.380 nan 0.000 0.424 92 V N 1.099 121.115 119.914 0.170 0.000 2.287 92 V HA -0.253 3.867 4.120 0.000 0.000 0.248 92 V C 2.255 178.410 176.094 0.102 0.000 1.053 92 V CA 1.843 64.208 62.300 0.109 0.000 1.027 92 V CB -0.764 31.069 31.823 0.017 0.000 0.646 92 V HN 0.369 nan 8.190 nan 0.000 0.447 93 H N -1.263 117.808 119.070 0.001 0.000 2.352 93 H HA -0.197 4.359 4.556 0.001 0.000 0.299 93 H C 2.039 177.275 175.328 -0.154 0.000 1.097 93 H CA 2.185 58.169 56.048 -0.108 0.000 1.311 93 H CB -0.141 29.503 29.762 -0.197 0.000 1.377 93 H HN 0.509 nan 8.280 nan 0.000 0.504 94 Y N -1.445 118.916 120.300 0.102 0.000 2.420 94 Y HA -0.054 4.496 4.550 0.000 0.000 0.292 94 Y C 2.493 178.411 175.900 0.029 0.000 1.119 94 Y CA 0.819 58.948 58.100 0.048 0.000 1.229 94 Y CB 0.006 38.515 38.460 0.081 0.000 1.026 94 Y HN 0.086 nan 8.280 nan 0.000 0.554 95 V N -1.340 118.707 119.914 0.221 0.000 2.273 95 V HA -0.226 3.894 4.120 0.000 0.000 0.242 95 V C 2.218 178.457 176.094 0.242 0.000 1.035 95 V CA 1.446 63.897 62.300 0.251 0.000 1.013 95 V CB -0.813 31.223 31.823 0.355 0.000 0.652 95 V HN 0.147 nan 8.190 nan 0.000 0.452 96 V N 0.684 120.680 119.914 0.136 0.000 2.250 96 V HA -0.242 3.878 4.120 0.000 0.000 0.253 96 V C 0.054 176.128 176.094 -0.034 0.000 1.065 96 V CA 2.928 65.269 62.300 0.069 0.000 1.039 96 V CB -2.033 29.763 31.823 -0.046 0.000 0.647 96 V HN 0.518 nan 8.190 nan 0.000 0.446 97 P HA -0.158 nan 4.420 nan 0.000 0.219 97 P C 1.691 178.938 177.300 -0.087 0.000 1.146 97 P CA 1.305 64.305 63.100 -0.168 0.000 0.808 97 P CB -0.030 31.562 31.700 -0.180 0.000 0.779 98 Q N -2.220 117.574 119.800 -0.010 0.000 2.137 98 Q HA -0.131 4.210 4.340 0.000 0.000 0.198 98 Q C 1.843 177.788 176.000 -0.092 0.000 0.960 98 Q CA 1.135 56.905 55.803 -0.054 0.000 0.847 98 Q CB -0.432 28.264 28.738 -0.070 0.000 0.915 98 Q HN 0.308 nan 8.270 nan 0.000 0.448 99 Y N 0.791 121.098 120.300 0.011 0.000 2.200 99 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 99 Y C 2.281 178.226 175.900 0.075 0.000 1.137 99 Y CA 1.505 59.656 58.100 0.084 0.000 1.163 99 Y CB 0.046 38.620 38.460 0.189 0.000 0.988 99 Y HN 0.172 nan 8.280 nan 0.000 0.518 100 E N -0.083 120.137 120.200 0.033 0.000 2.153 100 E HA -0.212 4.138 4.350 0.000 0.000 0.194 100 E C 2.153 178.740 176.600 -0.021 0.000 0.988 100 E CA 0.962 57.276 56.400 -0.143 0.000 0.811 100 E CB -0.142 29.170 29.700 -0.646 0.000 0.746 100 E HN 0.437 nan 8.360 nan 0.000 0.466 101 A N 0.547 123.337 122.820 -0.049 0.000 2.067 101 A HA 0.150 4.470 4.320 0.000 0.000 0.217 101 A C 2.228 179.796 177.584 -0.027 0.000 1.156 101 A CA 1.033 53.046 52.037 -0.041 0.000 0.683 101 A CB -0.261 18.703 19.000 -0.060 0.000 0.808 101 A HN 0.360 nan 8.150 nan 0.000 0.455 102 A N -1.542 121.258 122.820 -0.034 0.000 2.014 102 A HA 0.358 4.678 4.320 0.000 0.000 0.218 102 A C 1.810 179.401 177.584 0.012 0.000 1.163 102 A CA 1.688 53.696 52.037 -0.048 0.000 0.652 102 A CB -0.568 18.359 19.000 -0.121 0.000 0.808 102 A HN 1.717 nan 8.150 nan 0.000 0.449 103 G N -2.920 105.923 108.800 0.072 0.000 2.198 103 G HA2 0.253 4.213 3.960 0.000 0.000 0.156 103 G HA3 0.253 4.213 3.960 0.000 0.000 0.156 103 G C 0.302 175.300 174.900 0.163 0.000 1.012 103 G CA 0.074 45.235 45.100 0.101 0.000 0.692 103 G HN 1.382 nan 8.290 nan 0.000 0.492 104 A N 0.358 123.326 122.820 0.247 0.000 2.407 104 A HA 0.714 5.034 4.320 0.000 0.000 0.248 104 A C 1.368 179.120 177.584 0.279 0.000 1.082 104 A CA 1.097 53.296 52.037 0.270 0.000 0.785 104 A CB 0.608 19.829 19.000 0.368 0.000 1.020 104 A HN 0.845 nan 8.150 nan 0.000 0.489 105 S N 0.106 115.828 115.700 0.036 0.000 2.535 105 S HA 0.488 4.958 4.470 0.000 0.000 0.214 105 S C 0.518 174.728 174.600 -0.651 0.000 0.980 105 S CA 0.555 58.675 58.200 -0.135 0.000 0.907 105 S CB -0.034 63.136 63.200 -0.050 0.000 0.790 105 S HN 1.359 nan 8.310 nan 0.000 0.510 106 A N 1.214 123.608 122.820 -0.709 0.000 2.601 106 A HA 0.777 5.098 4.320 0.000 0.000 0.291 106 A C -1.616 175.736 177.584 -0.387 0.000 1.075 106 A CA -0.970 50.596 52.037 -0.785 0.000 0.671 106 A CB 0.802 19.596 19.000 -0.342 0.000 1.277 106 A HN 0.348 nan 8.150 nan 0.000 0.417 107 I N -1.896 118.548 120.570 -0.210 0.000 2.769 107 I HA 0.847 5.017 4.170 0.000 0.000 0.298 107 I C -1.168 174.961 176.117 0.019 0.000 1.128 107 I CA -1.241 60.061 61.300 0.002 0.000 1.031 107 I CB 2.214 40.266 38.000 0.087 0.000 1.235 107 I HN 0.290 nan 8.210 nan 0.000 0.423 108 V N 5.358 125.312 119.914 0.067 0.000 2.448 108 V HA 0.571 4.691 4.120 0.000 0.000 0.295 108 V C -0.231 175.879 176.094 0.026 0.000 1.025 108 V CA -0.375 61.978 62.300 0.088 0.000 0.859 108 V CB 1.654 33.622 31.823 0.241 0.000 0.988 108 V HN 0.837 nan 8.190 nan 0.000 0.431 109 M N 4.941 124.562 119.600 0.034 0.000 2.457 109 M HA 0.601 5.081 4.480 0.000 0.000 0.300 109 M C -0.834 175.556 176.300 0.151 0.000 1.141 109 M CA -0.416 54.909 55.300 0.041 0.000 0.901 109 M CB 2.344 34.953 32.600 0.015 0.000 1.687 109 M HN 0.854 nan 8.290 nan 0.000 0.449 110 E N 2.150 122.389 120.200 0.065 0.000 2.221 110 E HA 0.294 4.645 4.350 0.000 0.000 0.268 110 E C -0.957 175.427 176.600 -0.360 0.000 0.933 110 E CA -0.799 55.531 56.400 -0.115 0.000 0.809 110 E CB 1.331 30.963 29.700 -0.113 0.000 1.190 110 E HN 0.700 nan 8.360 nan 0.000 0.406 111 D N 1.520 121.367 120.400 -0.922 0.000 2.344 111 D HA 0.026 4.666 4.640 0.000 0.000 0.242 111 D C -0.195 175.896 176.300 -0.350 0.000 1.159 111 D CA -0.080 53.235 54.000 -1.141 0.000 0.859 111 D CB -0.014 39.993 40.800 -1.322 0.000 0.925 111 D HN 0.188 nan 8.370 nan 0.000 0.510 112 K N 0.434 120.724 120.400 -0.183 0.000 2.154 112 K HA 0.234 4.554 4.320 0.000 0.000 0.264 112 K C 0.769 177.378 176.600 0.016 0.000 1.008 112 K CA -0.342 55.909 56.287 -0.060 0.000 0.937 112 K CB 0.996 33.475 32.500 -0.034 0.000 1.002 112 K HN 0.200 nan 8.250 nan 0.000 0.469 113 T N -1.019 113.563 114.554 0.047 0.000 2.849 113 T HA 0.350 4.700 4.350 0.000 0.000 0.284 113 T C -0.423 174.382 174.700 0.175 0.000 1.004 113 T CA -0.572 61.584 62.100 0.094 0.000 1.021 113 T CB 0.409 69.310 68.868 0.056 0.000 1.013 113 T HN 0.480 nan 8.240 nan 0.000 0.527 114 F N 3.376 123.332 119.950 0.010 0.000 2.536 114 F HA 0.598 5.126 4.527 0.000 0.000 0.322 114 F C -2.317 173.496 175.800 0.021 0.000 1.144 114 F CA -1.891 56.115 58.000 0.010 0.000 0.924 114 F CB 1.678 40.682 39.000 0.007 0.000 1.181 114 F HN 0.703 nan 8.300 nan 0.000 0.438 115 P HA 0.325 nan 4.420 nan 0.000 0.304 115 P C -1.106 176.171 177.300 -0.038 0.000 1.310 115 P CA -0.768 62.181 63.100 -0.251 0.000 0.796 115 P CB 1.403 32.860 31.700 -0.405 0.000 1.297 127 E N 1.450 121.656 120.200 0.010 0.000 2.150 127 E HA 0.332 4.682 4.350 0.000 0.000 0.193 127 E C 0.978 177.581 176.600 0.005 0.000 0.985 127 E CA 1.602 58.007 56.400 0.007 0.000 0.814 127 E CB -0.062 29.639 29.700 0.002 0.000 0.752 127 E HN 0.800 nan 8.360 nan 0.000 0.466 128 L N -0.215 121.010 121.223 0.004 0.000 2.304 128 L HA 0.618 4.958 4.340 0.000 0.000 0.268 128 L C 0.603 177.485 176.870 0.020 0.000 1.010 128 L CA -1.323 53.513 54.840 -0.006 0.000 0.813 128 L CB 2.002 44.051 42.059 -0.015 0.000 1.315 128 L HN 0.301 nan 8.230 nan 0.000 0.445 129 V N -1.171 118.760 119.914 0.028 0.000 3.170 129 V HA 0.455 4.576 4.120 0.000 0.000 0.309 129 V C 0.250 176.401 176.094 0.095 0.000 1.071 129 V CA -0.955 61.391 62.300 0.076 0.000 1.063 129 V CB 0.765 32.666 31.823 0.130 0.000 1.123 129 V HN 0.702 nan 8.190 nan 0.000 0.464 130 R N 0.989 121.555 120.500 0.110 0.000 2.643 130 R HA 0.361 4.701 4.340 0.000 0.000 0.270 130 R C 1.201 177.608 176.300 0.179 0.000 1.061 130 R CA -0.167 56.003 56.100 0.116 0.000 1.107 130 R CB 0.506 30.862 30.300 0.093 0.000 0.999 130 R HN 0.708 nan 8.270 nan 0.000 0.460 131 I N 1.779 122.455 120.570 0.177 0.000 2.151 131 I HA -0.334 3.837 4.170 0.000 0.000 0.243 131 I C 1.568 177.852 176.117 0.279 0.000 1.080 131 I CA 1.684 63.137 61.300 0.255 0.000 1.339 131 I CB -0.214 37.874 38.000 0.147 0.000 1.039 131 I HN 0.617 nan 8.210 nan 0.000 0.409 132 E N 0.561 120.867 120.200 0.177 0.000 2.153 132 E HA -0.238 4.112 4.350 0.000 0.000 0.194 132 E C 1.925 178.610 176.600 0.142 0.000 0.988 132 E CA 0.912 57.398 56.400 0.144 0.000 0.811 132 E CB -0.305 29.451 29.700 0.094 0.000 0.746 132 E HN 0.484 nan 8.360 nan 0.000 0.466 133 E N -0.386 119.906 120.200 0.153 0.000 2.072 133 E HA -0.167 4.183 4.350 0.000 0.000 0.191 133 E C 1.543 178.231 176.600 0.147 0.000 0.985 133 E CA 0.725 57.203 56.400 0.131 0.000 0.801 133 E CB -0.112 29.668 29.700 0.133 0.000 0.750 133 E HN 0.284 nan 8.360 nan 0.000 0.452 134 F N 1.672 121.654 119.950 0.053 0.000 2.259 134 F HA -0.073 4.454 4.527 0.001 0.000 0.298 134 F C 2.313 178.089 175.800 -0.040 0.000 1.088 134 F CA 1.147 59.122 58.000 -0.043 0.000 1.358 134 F CB 0.007 38.915 39.000 -0.153 0.000 1.040 134 F HN 0.018 nan 8.300 nan 0.000 0.505 135 Q N -0.343 119.572 119.800 0.192 0.000 2.096 135 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 135 Q C 2.501 178.492 176.000 -0.014 0.000 0.982 135 Q CA 1.527 57.418 55.803 0.147 0.000 0.850 135 Q CB -0.847 28.012 28.738 0.201 0.000 0.901 135 Q HN 0.556 nan 8.270 nan 0.000 0.422 136 G N 1.033 109.827 108.800 -0.010 0.000 2.418 136 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 136 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 136 G C 1.280 176.114 174.900 -0.110 0.000 1.158 136 G CA 0.645 45.723 45.100 -0.036 0.000 0.771 136 G HN 0.223 nan 8.290 nan 0.000 0.545 137 K N -0.282 119.986 120.400 -0.220 0.000 2.148 137 K HA 0.055 4.375 4.320 0.000 0.000 0.204 137 K C 2.279 178.653 176.600 -0.377 0.000 1.050 137 K CA 0.478 56.578 56.287 -0.313 0.000 0.942 137 K CB -0.066 32.159 32.500 -0.459 0.000 0.724 137 K HN 0.205 nan 8.250 nan 0.000 0.446 138 I N 0.804 121.100 120.570 -0.456 0.000 2.406 138 I HA -0.130 4.040 4.170 0.000 0.000 0.249 138 I C 2.372 178.414 176.117 -0.124 0.000 1.122 138 I CA 0.988 62.099 61.300 -0.316 0.000 1.431 138 I CB -1.190 36.650 38.000 -0.266 0.000 1.087 138 I HN 0.055 nan 8.210 nan 0.000 0.424 139 A N 0.876 123.647 122.820 -0.081 0.000 1.930 139 A HA -0.082 4.239 4.320 0.000 0.000 0.217 139 A C 2.543 180.121 177.584 -0.011 0.000 1.175 139 A CA 1.747 53.770 52.037 -0.023 0.000 0.627 139 A CB -0.677 18.319 19.000 -0.008 0.000 0.815 139 A HN 0.384 nan 8.150 nan 0.000 0.443 140 A N -0.167 122.639 122.820 -0.023 0.000 1.933 140 A HA 0.181 4.502 4.320 0.000 0.000 0.218 140 A C 2.455 180.061 177.584 0.037 0.000 1.175 140 A CA 1.983 54.044 52.037 0.040 0.000 0.628 140 A CB -0.866 18.152 19.000 0.030 0.000 0.814 140 A HN 0.954 nan 8.150 nan 0.000 0.444 141 A N -0.107 122.696 122.820 -0.028 0.000 1.855 141 A HA -0.087 4.233 4.320 0.000 0.000 0.215 141 A C 2.473 180.053 177.584 -0.006 0.000 1.191 141 A CA 2.535 54.555 52.037 -0.028 0.000 0.613 141 A CB -1.509 17.468 19.000 -0.038 0.000 0.829 141 A HN 0.771 nan 8.150 nan 0.000 0.442 142 T N -1.789 112.771 114.554 0.010 0.000 2.803 142 T HA 0.013 4.363 4.350 0.000 0.000 0.269 142 T C 1.869 176.577 174.700 0.013 0.000 1.052 142 T CA 1.764 63.882 62.100 0.030 0.000 1.136 142 T CB -0.542 68.347 68.868 0.035 0.000 0.864 142 T HN 0.558 nan 8.240 nan 0.000 0.467 143 A N 1.856 124.685 122.820 0.016 0.000 1.897 143 A HA 0.466 4.786 4.320 0.000 0.000 0.215 143 A C 2.829 180.405 177.584 -0.013 0.000 1.181 143 A CA 1.533 53.586 52.037 0.027 0.000 0.620 143 A CB -1.349 17.693 19.000 0.070 0.000 0.821 143 A HN 0.736 nan 8.150 nan 0.000 0.443 144 A N 0.540 123.307 122.820 -0.088 0.000 2.019 144 A HA -0.071 4.250 4.320 0.000 0.000 0.219 144 A C 1.567 179.001 177.584 -0.249 0.000 1.164 144 A CA 0.983 52.828 52.037 -0.320 0.000 0.644 144 A CB -0.553 18.137 19.000 -0.517 0.000 0.805 144 A HN 0.730 nan 8.150 nan 0.000 0.449 145 R N -0.815 119.576 120.500 -0.180 0.000 2.590 145 R HA 0.478 4.819 4.340 0.000 0.000 0.274 145 R C 0.765 176.981 176.300 -0.140 0.000 1.061 145 R CA 0.391 56.360 56.100 -0.219 0.000 1.081 145 R CB 0.622 30.832 30.300 -0.150 0.000 0.984 145 R HN 0.019 nan 8.270 nan 0.000 0.448 146 A N 2.404 125.131 122.820 -0.155 0.000 1.887 146 A HA -0.057 4.263 4.320 0.000 0.000 0.212 146 A C 0.448 178.010 177.584 -0.037 0.000 1.198 146 A CA 1.012 52.998 52.037 -0.085 0.000 0.628 146 A CB -0.204 18.743 19.000 -0.087 0.000 0.847 146 A HN 0.872 nan 8.150 nan 0.000 0.449 147 D N -0.250 120.138 120.400 -0.019 0.000 2.317 147 D HA 0.225 4.866 4.640 0.000 0.000 0.234 147 D C 1.144 177.489 176.300 0.076 0.000 1.112 147 D CA -0.618 53.403 54.000 0.036 0.000 0.840 147 D CB 0.674 41.511 40.800 0.062 0.000 1.078 147 D HN 0.190 nan 8.370 nan 0.000 0.486 148 R N 3.064 123.598 120.500 0.056 0.000 2.261 148 R HA -0.128 4.213 4.340 0.000 0.000 0.236 148 R C 0.170 176.519 176.300 0.083 0.000 1.141 148 R CA 0.687 56.825 56.100 0.064 0.000 1.001 148 R CB -0.262 30.062 30.300 0.041 0.000 0.866 148 R HN 0.498 nan 8.270 nan 0.000 0.468 149 D N 0.671 121.125 120.400 0.090 0.000 2.234 149 D HA -0.044 4.596 4.640 0.000 0.000 0.205 149 D C 0.418 176.779 176.300 0.101 0.000 0.962 149 D CA 0.138 54.181 54.000 0.073 0.000 0.855 149 D CB -0.270 40.563 40.800 0.055 0.000 0.951 149 D HN 0.048 nan 8.370 nan 0.000 0.500 150 F N 1.911 121.860 119.950 -0.001 0.000 2.623 150 F HA -0.066 4.461 4.527 0.000 0.000 0.386 150 F C 0.207 176.006 175.800 -0.002 0.000 1.068 150 F CA 0.043 58.045 58.000 0.005 0.000 1.265 150 F CB 0.502 39.508 39.000 0.010 0.000 1.026 150 F HN -0.362 nan 8.300 nan 0.000 0.568 151 V N 7.026 126.709 119.914 -0.384 0.000 2.481 151 V HA 0.358 4.478 4.120 0.000 0.000 0.286 151 V C -0.422 175.545 176.094 -0.213 0.000 1.042 151 V CA -0.783 61.382 62.300 -0.225 0.000 0.928 151 V CB 1.489 33.177 31.823 -0.225 0.000 0.986 151 V HN 0.522 nan 8.190 nan 0.000 0.462 152 V N 6.367 126.259 119.914 -0.037 0.000 2.378 152 V HA 0.491 4.611 4.120 0.000 0.000 0.288 152 V C -0.232 175.861 176.094 -0.003 0.000 1.016 152 V CA -0.334 61.973 62.300 0.012 0.000 0.840 152 V CB 1.504 33.370 31.823 0.073 0.000 0.994 152 V HN 0.656 nan 8.190 nan 0.000 0.431 153 I N 4.331 124.894 120.570 -0.011 0.000 2.362 153 I HA 0.651 4.822 4.170 0.000 0.000 0.289 153 I C 0.540 176.678 176.117 0.035 0.000 0.994 153 I CA -0.444 60.855 61.300 -0.002 0.000 1.158 153 I CB 1.735 39.713 38.000 -0.036 0.000 1.315 153 I HN 0.653 nan 8.210 nan 0.000 0.451 154 A N 6.822 129.689 122.820 0.079 0.000 2.331 154 A HA 0.570 4.890 4.320 0.000 0.000 0.283 154 A C -0.053 177.590 177.584 0.098 0.000 1.142 154 A CA -0.469 51.661 52.037 0.155 0.000 0.812 154 A CB 0.536 19.696 19.000 0.267 0.000 1.074 154 A HN 0.811 nan 8.150 nan 0.000 0.497 155 R N 2.952 123.481 120.500 0.049 0.000 2.288 155 R HA 0.497 4.837 4.340 0.000 0.000 0.326 155 R C -1.640 174.609 176.300 -0.084 0.000 0.959 155 R CA -0.369 55.706 56.100 -0.042 0.000 0.834 155 R CB 0.964 31.227 30.300 -0.062 0.000 1.157 155 R HN 0.472 nan 8.270 nan 0.000 0.470 156 V N 5.109 125.001 119.914 -0.037 0.000 2.408 156 V HA 0.112 4.233 4.120 0.000 0.000 0.267 156 V C 0.608 176.652 176.094 -0.083 0.000 1.047 156 V CA -0.062 62.228 62.300 -0.017 0.000 0.937 156 V CB 1.362 33.182 31.823 -0.005 0.000 0.999 156 V HN 0.830 nan 8.190 nan 0.000 0.472 157 E N 3.344 123.498 120.200 -0.077 0.000 2.465 157 E HA 0.187 4.538 4.350 0.000 0.000 0.195 157 E C 1.832 178.406 176.600 -0.044 0.000 1.028 157 E CA 0.426 56.793 56.400 -0.055 0.000 0.899 157 E CB 0.889 30.554 29.700 -0.058 0.000 1.032 157 E HN 0.808 nan 8.360 nan 0.000 0.468 158 A N 1.082 123.880 122.820 -0.038 0.000 1.908 158 A HA -0.172 4.148 4.320 0.000 0.000 0.218 158 A C 2.212 179.786 177.584 -0.016 0.000 1.181 158 A CA 1.018 53.046 52.037 -0.014 0.000 0.627 158 A CB -0.502 18.508 19.000 0.015 0.000 0.818 158 A HN 0.230 nan 8.150 nan 0.000 0.445 159 L N -0.343 120.856 121.223 -0.040 0.000 1.994 159 L HA -0.196 4.145 4.340 0.000 0.000 0.208 159 L C 2.425 179.269 176.870 -0.043 0.000 1.071 159 L CA 0.978 55.795 54.840 -0.038 0.000 0.745 159 L CB -0.680 41.334 42.059 -0.076 0.000 0.892 159 L HN 0.302 nan 8.230 nan 0.000 0.431 160 I N 0.582 121.116 120.570 -0.060 0.000 2.248 160 I HA -0.284 3.886 4.170 0.000 0.000 0.248 160 I C 2.789 178.886 176.117 -0.033 0.000 1.107 160 I CA 1.737 63.002 61.300 -0.058 0.000 1.373 160 I CB -1.546 36.428 38.000 -0.043 0.000 1.055 160 I HN 0.214 nan 8.210 nan 0.000 0.418 161 A N -0.014 122.793 122.820 -0.023 0.000 2.014 161 A HA 0.175 4.495 4.320 0.000 0.000 0.218 161 A C 1.998 179.578 177.584 -0.008 0.000 1.163 161 A CA 1.368 53.398 52.037 -0.013 0.000 0.652 161 A CB -0.726 18.268 19.000 -0.009 0.000 0.808 161 A HN 0.606 nan 8.150 nan 0.000 0.449 162 G N -1.387 107.409 108.800 -0.007 0.000 2.142 162 G HA2 -0.211 3.749 3.960 0.000 0.000 0.225 162 G HA3 -0.211 3.749 3.960 0.000 0.000 0.225 162 G C 0.580 175.484 174.900 0.006 0.000 1.015 162 G CA 0.392 45.491 45.100 -0.001 0.000 0.716 162 G HN 0.445 nan 8.290 nan 0.000 0.508 163 L N -0.107 121.122 121.223 0.010 0.000 2.341 163 L HA 0.450 4.791 4.340 0.000 0.000 0.214 163 L C 1.645 178.529 176.870 0.024 0.000 1.115 163 L CA 0.927 55.776 54.840 0.016 0.000 0.820 163 L CB -0.345 41.725 42.059 0.018 0.000 0.944 163 L HN 1.244 nan 8.230 nan 0.000 0.452 164 G N -0.751 108.068 108.800 0.031 0.000 2.497 164 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 164 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 164 G C -0.082 174.865 174.900 0.078 0.000 1.288 164 G CA -0.551 44.575 45.100 0.044 0.000 0.899 164 G HN -0.064 nan 8.290 nan 0.000 0.608 165 Q N -0.454 119.400 119.800 0.090 0.000 2.079 165 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 165 Q C 2.703 178.768 176.000 0.109 0.000 0.974 165 Q CA 1.834 57.723 55.803 0.143 0.000 0.840 165 Q CB -0.173 28.624 28.738 0.099 0.000 0.898 165 Q HN 0.665 nan 8.270 nan 0.000 0.430 166 Q N 0.818 120.649 119.800 0.052 0.000 2.077 166 Q HA -0.220 4.121 4.340 0.000 0.000 0.206 166 Q C 1.926 177.951 176.000 0.043 0.000 0.989 166 Q CA 1.634 57.452 55.803 0.025 0.000 0.853 166 Q CB -0.302 28.442 28.738 0.010 0.000 0.907 166 Q HN 0.379 nan 8.270 nan 0.000 0.418 167 E N 0.544 120.776 120.200 0.054 0.000 2.152 167 E HA -0.045 4.305 4.350 0.000 0.000 0.192 167 E C 1.750 178.399 176.600 0.080 0.000 0.983 167 E CA 1.087 57.517 56.400 0.049 0.000 0.818 167 E CB -0.163 29.560 29.700 0.038 0.000 0.758 167 E HN 0.297 nan 8.360 nan 0.000 0.467 168 A N -0.007 122.906 122.820 0.156 0.000 1.898 168 A HA -0.085 4.235 4.320 0.000 0.000 0.216 168 A C 2.413 180.236 177.584 0.397 0.000 1.181 168 A CA 1.478 53.669 52.037 0.257 0.000 0.620 168 A CB -0.637 18.587 19.000 0.375 0.000 0.819 168 A HN 0.194 nan 8.150 nan 0.000 0.442 169 V N -0.084 120.047 119.914 0.361 0.000 2.515 169 V HA -0.191 3.930 4.120 0.000 0.000 0.250 169 V C 2.588 178.787 176.094 0.174 0.000 1.058 169 V CA 2.102 64.574 62.300 0.288 0.000 1.064 169 V CB -0.798 31.012 31.823 -0.022 0.000 0.675 169 V HN 0.660 nan 8.190 nan 0.000 0.461 170 R N -0.097 120.440 120.500 0.062 0.000 2.115 170 R HA -0.114 4.226 4.340 0.000 0.000 0.230 170 R C 2.456 178.707 176.300 -0.082 0.000 1.111 170 R CA 1.377 57.470 56.100 -0.011 0.000 0.976 170 R CB -0.095 30.197 30.300 -0.014 0.000 0.870 170 R HN 0.406 nan 8.270 nan 0.000 0.445 171 R N -0.926 119.492 120.500 -0.137 0.000 2.055 171 R HA 0.024 4.364 4.340 0.000 0.000 0.226 171 R C 2.367 178.208 176.300 -0.765 0.000 1.135 171 R CA 1.303 57.075 56.100 -0.547 0.000 0.959 171 R CB -0.539 29.529 30.300 -0.387 0.000 0.854 171 R HN 0.368 nan 8.270 nan 0.000 0.431 172 G N 0.570 109.289 108.800 -0.135 0.000 2.469 172 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 172 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 172 G C 1.258 176.398 174.900 0.400 0.000 1.150 172 G CA 0.631 45.847 45.100 0.194 0.000 0.763 172 G HN 0.342 nan 8.290 nan 0.000 0.561 173 Q N -0.133 119.837 119.800 0.283 0.000 2.123 173 Q HA 0.098 4.438 4.340 0.000 0.000 0.199 173 Q C 3.028 179.063 176.000 0.058 0.000 0.966 173 Q CA 0.946 56.813 55.803 0.107 0.000 0.845 173 Q CB -0.174 28.517 28.738 -0.078 0.000 0.907 173 Q HN 0.496 nan 8.270 nan 0.000 0.439 174 A N 0.129 122.925 122.820 -0.039 0.000 1.930 174 A HA -0.163 4.157 4.320 0.000 0.000 0.217 174 A C 1.698 179.390 177.584 0.180 0.000 1.175 174 A CA 1.027 53.070 52.037 0.011 0.000 0.627 174 A CB -0.795 18.174 19.000 -0.052 0.000 0.815 174 A HN 0.447 nan 8.150 nan 0.000 0.443 175 Y N -0.725 119.696 120.300 0.201 0.000 2.263 175 Y HA -0.168 4.382 4.550 0.000 0.000 0.292 175 Y C 2.548 178.546 175.900 0.164 0.000 1.130 175 Y CA 0.947 59.170 58.100 0.205 0.000 1.179 175 Y CB -0.108 38.508 38.460 0.262 0.000 0.998 175 Y HN 0.472 nan 8.280 nan 0.000 0.532 176 E N 1.173 121.570 120.200 0.328 0.000 2.085 176 E HA -0.233 4.117 4.350 0.000 0.000 0.194 176 E C 1.585 178.284 176.600 0.165 0.000 0.994 176 E CA 1.475 58.023 56.400 0.247 0.000 0.801 176 E CB -0.019 29.845 29.700 0.273 0.000 0.743 176 E HN 0.555 nan 8.360 nan 0.000 0.453 177 E N -0.338 119.947 120.200 0.141 0.000 2.274 177 E HA -0.090 4.260 4.350 0.000 0.000 0.194 177 E C 1.730 178.390 176.600 0.100 0.000 0.996 177 E CA 0.594 57.051 56.400 0.095 0.000 0.840 177 E CB 0.068 29.810 29.700 0.071 0.000 0.772 177 E HN 0.314 nan 8.360 nan 0.000 0.491 178 A N 0.285 123.187 122.820 0.136 0.000 2.208 178 A HA 0.218 4.538 4.320 0.000 0.000 0.209 178 A C 1.700 179.333 177.584 0.081 0.000 1.161 178 A CA 0.947 53.049 52.037 0.107 0.000 0.782 178 A CB -0.017 19.062 19.000 0.131 0.000 0.816 178 A HN 0.338 nan 8.150 nan 0.000 0.477 179 G N -2.471 106.387 108.800 0.096 0.000 2.183 179 G HA2 0.202 4.162 3.960 0.000 0.000 0.168 179 G HA3 0.202 4.162 3.960 0.000 0.000 0.168 179 G C 0.319 175.268 174.900 0.083 0.000 1.008 179 G CA -0.026 45.119 45.100 0.076 0.000 0.677 179 G HN 1.427 nan 8.290 nan 0.000 0.498 180 A N 0.605 123.495 122.820 0.117 0.000 2.492 180 A HA 0.508 4.828 4.320 0.000 0.000 0.254 180 A C 1.161 178.807 177.584 0.104 0.000 1.091 180 A CA 0.851 52.958 52.037 0.116 0.000 0.768 180 A CB 0.213 19.324 19.000 0.185 0.000 1.028 180 A HN 0.284 nan 8.150 nan 0.000 0.498 181 D N 1.152 121.592 120.400 0.066 0.000 2.234 181 D HA 0.209 4.849 4.640 0.000 0.000 0.205 181 D C 0.720 177.046 176.300 0.042 0.000 0.962 181 D CA 1.674 55.703 54.000 0.047 0.000 0.855 181 D CB 0.283 41.090 40.800 0.012 0.000 0.951 181 D HN 0.700 nan 8.370 nan 0.000 0.500 182 A N 0.119 122.959 122.820 0.035 0.000 2.606 182 A HA 0.563 4.883 4.320 0.000 0.000 0.293 182 A C -1.757 175.822 177.584 -0.007 0.000 1.082 182 A CA -0.568 51.471 52.037 0.005 0.000 0.685 182 A CB 1.461 20.435 19.000 -0.043 0.000 1.284 182 A HN -0.043 nan 8.150 nan 0.000 0.408 183 I N 1.355 121.873 120.570 -0.087 0.000 2.418 183 I HA 0.413 4.583 4.170 0.000 0.000 0.287 183 I C -0.755 175.239 176.117 -0.206 0.000 1.008 183 I CA -0.478 60.739 61.300 -0.138 0.000 1.104 183 I CB 1.783 39.600 38.000 -0.305 0.000 1.264 183 I HN 0.534 nan 8.210 nan 0.000 0.438 184 L N 8.049 129.175 121.223 -0.161 0.000 2.264 184 L HA 0.583 4.924 4.340 0.000 0.000 0.289 184 L C -0.974 175.758 176.870 -0.230 0.000 1.044 184 L CA -0.498 54.222 54.840 -0.200 0.000 0.807 184 L CB 1.005 42.955 42.059 -0.183 0.000 1.192 184 L HN 0.542 nan 8.230 nan 0.000 0.425 185 I N 5.197 125.590 120.570 -0.296 0.000 2.436 185 I HA 0.443 4.613 4.170 0.000 0.000 0.289 185 I C -1.098 174.898 176.117 -0.201 0.000 1.010 185 I CA -0.138 60.920 61.300 -0.404 0.000 1.098 185 I CB 1.302 38.772 38.000 -0.883 0.000 1.266 185 I HN 0.681 nan 8.210 nan 0.000 0.434 186 H N 4.786 123.702 119.070 -0.258 0.000 2.573 186 H HA 0.807 5.363 4.556 0.000 0.000 0.351 186 H C -1.109 174.161 175.328 -0.097 0.000 1.163 186 H CA -0.459 55.503 56.048 -0.143 0.000 1.205 186 H CB 1.658 31.349 29.762 -0.118 0.000 1.605 186 H HN 0.589 nan 8.280 nan 0.000 0.525 187 S N 2.806 118.334 115.700 -0.288 0.000 2.549 187 S HA 0.418 4.888 4.470 0.000 0.000 0.280 187 S C 0.534 174.986 174.600 -0.248 0.000 1.109 187 S CA -0.750 57.346 58.200 -0.173 0.000 0.905 187 S CB 1.455 64.660 63.200 0.008 0.000 1.081 187 S HN 0.800 nan 8.310 nan 0.000 0.477 188 R N 1.077 121.486 120.500 -0.152 0.000 2.055 188 R HA 0.169 4.509 4.340 0.000 0.000 0.221 188 R C -0.020 176.261 176.300 -0.030 0.000 1.154 188 R CA 0.356 56.373 56.100 -0.138 0.000 0.975 188 R CB -0.456 29.784 30.300 -0.100 0.000 0.869 188 R HN 0.658 nan 8.270 nan 0.000 0.437 189 Q N 1.103 120.923 119.800 0.033 0.000 2.957 189 Q HA -0.200 4.140 4.340 0.000 0.000 0.402 189 Q C 0.625 176.701 176.000 0.128 0.000 1.247 189 Q CA 0.981 56.828 55.803 0.075 0.000 1.099 189 Q CB 0.373 29.160 28.738 0.081 0.000 1.215 189 Q HN -0.070 nan 8.270 nan 0.000 0.516 190 K N 0.684 121.133 120.400 0.081 0.000 2.418 190 K HA 0.013 4.334 4.320 0.000 0.000 0.195 190 K C 0.073 176.776 176.600 0.173 0.000 1.035 190 K CA 0.760 57.094 56.287 0.079 0.000 1.003 190 K CB 0.016 32.533 32.500 0.029 0.000 0.793 190 K HN 0.819 nan 8.250 nan 0.000 0.494 191 T N -0.908 113.749 114.554 0.170 0.000 2.855 191 T HA 0.375 4.725 4.350 0.000 0.000 0.281 191 T C -2.391 172.339 174.700 0.050 0.000 1.007 191 T CA -1.978 60.195 62.100 0.123 0.000 1.009 191 T CB 2.258 71.154 68.868 0.047 0.000 0.983 191 T HN -0.131 nan 8.240 nan 0.000 0.455 192 P HA 0.217 nan 4.420 nan 0.000 0.254 192 P C -0.262 176.883 177.300 -0.258 0.000 1.631 192 P CA -0.100 62.715 63.100 -0.474 0.000 0.861 192 P CB 0.083 31.532 31.700 -0.418 0.000 1.663 193 D N 0.453 120.771 120.400 -0.136 0.000 2.120 193 D HA -0.122 4.519 4.640 0.000 0.000 0.202 193 D C 1.886 178.144 176.300 -0.070 0.000 0.972 193 D CA 1.089 55.043 54.000 -0.076 0.000 0.837 193 D CB -0.264 40.516 40.800 -0.033 0.000 0.989 193 D HN 0.318 nan 8.370 nan 0.000 0.469 194 E N 0.248 120.404 120.200 -0.073 0.000 2.038 194 E HA -0.161 4.189 4.350 0.000 0.000 0.195 194 E C 2.076 178.654 176.600 -0.036 0.000 1.000 194 E CA 0.751 57.129 56.400 -0.036 0.000 0.803 194 E CB 0.038 29.721 29.700 -0.029 0.000 0.750 194 E HN 0.040 nan 8.360 nan 0.000 0.448 195 I N 1.121 121.601 120.570 -0.150 0.000 2.127 195 I HA -0.302 3.868 4.170 0.000 0.000 0.241 195 I C 2.506 178.602 176.117 -0.035 0.000 1.075 195 I CA 1.310 62.522 61.300 -0.147 0.000 1.334 195 I CB -1.052 36.728 38.000 -0.366 0.000 1.040 195 I HN 0.312 nan 8.210 nan 0.000 0.405 196 L N 0.516 121.691 121.223 -0.081 0.000 2.012 196 L HA -0.226 4.114 4.340 0.000 0.000 0.210 196 L C 2.841 179.729 176.870 0.029 0.000 1.073 196 L CA 1.545 56.369 54.840 -0.026 0.000 0.748 196 L CB -0.860 41.169 42.059 -0.051 0.000 0.891 196 L HN 0.210 nan 8.230 nan 0.000 0.431 197 A N -0.072 122.765 122.820 0.029 0.000 1.903 197 A HA -0.310 4.010 4.320 0.000 0.000 0.219 197 A C 2.202 179.830 177.584 0.075 0.000 1.191 197 A CA 2.067 54.129 52.037 0.041 0.000 0.638 197 A CB -1.004 18.020 19.000 0.039 0.000 0.823 197 A HN 0.398 nan 8.150 nan 0.000 0.451 198 F N 0.654 120.599 119.950 -0.007 0.000 2.046 198 F HA -0.194 4.333 4.527 0.000 0.000 0.297 198 F C 2.373 178.215 175.800 0.070 0.000 1.123 198 F CA 2.200 60.217 58.000 0.028 0.000 1.199 198 F CB -0.410 38.585 39.000 -0.009 0.000 0.972 198 F HN 0.049 nan 8.300 nan 0.000 0.474 199 V N 0.684 120.762 119.914 0.274 0.000 2.250 199 V HA -0.401 3.719 4.120 0.000 0.000 0.250 199 V C 2.374 178.537 176.094 0.116 0.000 1.060 199 V CA 2.433 64.849 62.300 0.194 0.000 1.030 199 V CB -1.017 30.873 31.823 0.112 0.000 0.643 199 V HN 0.288 nan 8.190 nan 0.000 0.445 200 K N 1.680 122.114 120.400 0.057 0.000 2.063 200 K HA -0.182 4.138 4.320 0.000 0.000 0.208 200 K C 2.112 178.706 176.600 -0.009 0.000 1.048 200 K CA 2.213 58.514 56.287 0.023 0.000 0.928 200 K CB -0.650 31.853 32.500 0.006 0.000 0.713 200 K HN 0.661 nan 8.250 nan 0.000 0.442 201 S N -0.804 114.863 115.700 -0.054 0.000 2.575 201 S HA 0.001 4.472 4.470 0.000 0.000 0.215 201 S C 0.433 174.944 174.600 -0.149 0.000 0.966 201 S CA -0.740 57.393 58.200 -0.113 0.000 0.911 201 S CB -0.576 62.537 63.200 -0.144 0.000 0.780 201 S HN 0.422 nan 8.310 nan 0.000 0.514 202 W N 4.583 125.699 121.300 -0.306 0.000 2.565 202 W HA 0.175 4.835 4.660 0.000 0.000 0.325 202 W C -2.170 174.263 176.519 -0.144 0.000 1.408 202 W CA -1.492 55.682 57.345 -0.286 0.000 1.350 202 W CB 1.027 30.387 29.460 -0.167 0.000 1.426 202 W HN 0.227 nan 8.180 nan 0.000 0.538 203 P HA 0.064 nan 4.420 nan 0.000 0.245 203 P C 0.923 177.708 177.300 -0.858 0.000 1.199 203 P CA 0.332 63.026 63.100 -0.677 0.000 0.807 203 P CB 0.370 31.783 31.700 -0.479 0.000 1.002 204 G N 1.313 109.113 108.800 -1.666 0.000 2.630 204 G HA2 -0.054 3.907 3.960 0.000 0.000 0.236 204 G HA3 -0.054 3.907 3.960 0.000 0.000 0.236 204 G C 0.753 175.492 174.900 -0.268 0.000 1.248 204 G CA -0.231 44.294 45.100 -0.959 0.000 0.844 204 G HN 0.092 nan 8.290 nan 0.000 0.588 205 K N -0.417 119.963 120.400 -0.033 0.000 2.305 205 K HA 0.042 4.362 4.320 0.000 0.000 0.199 205 K C 1.293 177.996 176.600 0.172 0.000 1.047 205 K CA 0.331 56.652 56.287 0.057 0.000 0.976 205 K CB 0.033 32.548 32.500 0.024 0.000 0.765 205 K HN 0.449 nan 8.250 nan 0.000 0.474 206 V N 0.118 120.201 119.914 0.282 0.000 2.904 206 V HA 0.291 4.411 4.120 0.000 0.000 0.305 206 V C -2.622 173.623 176.094 0.252 0.000 1.067 206 V CA -2.639 59.802 62.300 0.236 0.000 1.044 206 V CB 0.668 32.612 31.823 0.202 0.000 1.050 206 V HN -0.111 nan 8.190 nan 0.000 0.475 207 P HA 0.323 nan 4.420 nan 0.000 0.269 207 P C -0.588 176.691 177.300 -0.036 0.000 1.209 207 P CA -0.025 63.107 63.100 0.053 0.000 0.776 207 P CB 0.363 32.073 31.700 0.016 0.000 0.876 208 L N 1.857 123.028 121.223 -0.087 0.000 2.375 208 L HA 0.555 4.895 4.340 0.000 0.000 0.268 208 L C -0.235 176.552 176.870 -0.139 0.000 1.058 208 L CA -1.069 53.656 54.840 -0.191 0.000 0.803 208 L CB 1.398 43.318 42.059 -0.232 0.000 1.212 208 L HN 0.067 nan 8.230 nan 0.000 0.451 209 V N 2.866 122.676 119.914 -0.174 0.000 2.540 209 V HA 0.497 4.617 4.120 0.000 0.000 0.302 209 V C -0.175 175.808 176.094 -0.184 0.000 1.035 209 V CA -0.527 61.672 62.300 -0.170 0.000 0.873 209 V CB 1.960 33.665 31.823 -0.196 0.000 0.992 209 V HN 0.490 nan 8.190 nan 0.000 0.428 210 L N 4.123 125.243 121.223 -0.171 0.000 2.342 210 L HA 0.727 5.068 4.340 0.000 0.000 0.271 210 L C -0.677 176.074 176.870 -0.199 0.000 1.008 210 L CA -0.890 53.866 54.840 -0.140 0.000 0.818 210 L CB 2.424 44.432 42.059 -0.086 0.000 1.296 210 L HN 0.412 nan 8.230 nan 0.000 0.427 211 V N 2.289 122.126 119.914 -0.128 0.000 2.464 211 V HA 0.162 4.282 4.120 0.000 0.000 0.255 211 V C -1.820 174.288 176.094 0.024 0.000 0.946 211 V CA -0.638 61.557 62.300 -0.176 0.000 0.988 211 V CB 0.920 32.552 31.823 -0.317 0.000 1.210 211 V HN 0.668 nan 8.190 nan 0.000 0.523 212 P HA -0.021 nan 4.420 nan 0.000 0.299 212 P C 1.166 178.486 177.300 0.034 0.000 1.515 212 P CA 0.428 63.679 63.100 0.251 0.000 0.770 212 P CB 0.023 31.870 31.700 0.245 0.000 1.614 213 T N 0.371 114.904 114.554 -0.035 0.000 2.720 213 T HA -0.157 4.193 4.350 0.000 0.000 0.268 213 T C 1.900 176.485 174.700 -0.192 0.000 1.037 213 T CA 1.943 64.030 62.100 -0.022 0.000 1.144 213 T CB -0.292 68.553 68.868 -0.038 0.000 0.864 213 T HN 0.259 nan 8.240 nan 0.000 0.444 214 A N 0.719 123.216 122.820 -0.538 0.000 2.072 214 A HA 0.129 4.449 4.320 0.000 0.000 0.216 214 A C 0.378 177.665 177.584 -0.495 0.000 1.156 214 A CA 0.341 52.034 52.037 -0.573 0.000 0.701 214 A CB -0.335 18.253 19.000 -0.686 0.000 0.816 214 A HN 0.672 nan 8.150 nan 0.000 0.458 215 Y N -1.587 118.727 120.300 0.022 0.000 2.837 215 Y HA 0.424 4.974 4.550 0.000 0.000 0.356 215 Y C -2.244 173.682 175.900 0.043 0.000 1.035 215 Y CA -3.591 54.521 58.100 0.021 0.000 1.165 215 Y CB 0.047 38.509 38.460 0.003 0.000 1.147 215 Y HN 0.084 nan 8.280 nan 0.000 0.628 216 P HA -0.131 nan 4.420 nan 0.000 0.244 216 P C 0.465 177.834 177.300 0.115 0.000 1.211 216 P CA 0.840 64.017 63.100 0.129 0.000 0.760 216 P CB 0.426 32.187 31.700 0.101 0.000 0.961 217 Q N -0.978 118.896 119.800 0.123 0.000 2.408 217 Q HA 0.073 4.414 4.340 0.000 0.000 0.205 217 Q C 0.853 176.903 176.000 0.083 0.000 0.919 217 Q CA 0.111 55.967 55.803 0.088 0.000 0.932 217 Q CB -0.316 28.467 28.738 0.076 0.000 1.058 217 Q HN 0.331 nan 8.270 nan 0.000 0.517 218 L N 4.279 125.568 121.223 0.110 0.000 2.363 218 L HA 0.162 4.502 4.340 0.000 0.000 0.286 218 L C 0.128 177.054 176.870 0.092 0.000 1.106 218 L CA -0.094 54.797 54.840 0.085 0.000 0.859 218 L CB 0.724 42.836 42.059 0.088 0.000 1.223 218 L HN 0.190 nan 8.230 nan 0.000 0.446 219 T N -0.270 114.327 114.554 0.071 0.000 2.788 219 T HA 0.134 4.484 4.350 0.000 0.000 0.280 219 T C 1.000 175.745 174.700 0.076 0.000 0.984 219 T CA -0.525 61.621 62.100 0.078 0.000 0.972 219 T CB 0.983 69.883 68.868 0.053 0.000 1.039 219 T HN 0.621 nan 8.240 nan 0.000 0.530 220 E N 0.228 120.483 120.200 0.092 0.000 2.204 220 E HA -0.065 4.285 4.350 0.000 0.000 0.194 220 E C 2.390 179.019 176.600 0.048 0.000 0.989 220 E CA 0.957 57.406 56.400 0.081 0.000 0.824 220 E CB -0.341 29.421 29.700 0.104 0.000 0.756 220 E HN 0.768 nan 8.360 nan 0.000 0.477 221 A N 1.667 124.511 122.820 0.040 0.000 1.898 221 A HA -0.198 4.122 4.320 0.000 0.000 0.216 221 A C 1.784 179.382 177.584 0.024 0.000 1.181 221 A CA 1.438 53.491 52.037 0.027 0.000 0.620 221 A CB -0.210 18.803 19.000 0.022 0.000 0.819 221 A HN 0.081 nan 8.150 nan 0.000 0.442 222 D N -0.038 120.378 120.400 0.026 0.000 2.144 222 D HA -0.087 4.553 4.640 0.000 0.000 0.200 222 D C 1.850 178.158 176.300 0.014 0.000 0.978 222 D CA 1.176 55.187 54.000 0.019 0.000 0.833 222 D CB -0.191 40.621 40.800 0.019 0.000 0.961 222 D HN 0.526 nan 8.370 nan 0.000 0.470 223 I N 0.999 121.580 120.570 0.018 0.000 2.500 223 I HA -0.138 4.032 4.170 0.000 0.000 0.252 223 I C 2.474 178.600 176.117 0.014 0.000 1.142 223 I CA 0.481 61.786 61.300 0.009 0.000 1.451 223 I CB -0.098 37.903 38.000 0.001 0.000 1.093 223 I HN -0.119 nan 8.210 nan 0.000 0.430 224 A N 0.964 123.797 122.820 0.021 0.000 1.972 224 A HA -0.137 4.183 4.320 0.000 0.000 0.219 224 A C 2.524 180.120 177.584 0.021 0.000 1.169 224 A CA 1.663 53.714 52.037 0.024 0.000 0.635 224 A CB -0.679 18.336 19.000 0.025 0.000 0.810 224 A HN 0.413 nan 8.150 nan 0.000 0.446 225 A N -0.480 122.351 122.820 0.018 0.000 2.070 225 A HA 0.111 4.432 4.320 0.000 0.000 0.220 225 A C 1.080 178.674 177.584 0.018 0.000 1.159 225 A CA 0.633 52.679 52.037 0.016 0.000 0.656 225 A CB -0.509 18.499 19.000 0.013 0.000 0.800 225 A HN 0.446 nan 8.150 nan 0.000 0.453 226 L N 0.847 122.081 121.223 0.018 0.000 2.356 226 L HA 0.152 4.492 4.340 0.000 0.000 0.282 226 L C 1.228 178.116 176.870 0.031 0.000 1.132 226 L CA -0.533 54.321 54.840 0.024 0.000 0.923 226 L CB 0.618 42.688 42.059 0.018 0.000 1.278 226 L HN 0.136 nan 8.230 nan 0.000 0.436 227 S N 1.219 116.940 115.700 0.035 0.000 2.407 227 S HA -0.210 4.260 4.470 0.000 0.000 0.235 227 S C 1.829 176.462 174.600 0.054 0.000 1.036 227 S CA 1.580 59.804 58.200 0.040 0.000 1.013 227 S CB -0.062 63.161 63.200 0.038 0.000 0.820 227 S HN 0.596 nan 8.310 nan 0.000 0.476 228 K N 0.584 121.027 120.400 0.071 0.000 2.217 228 K HA 0.052 4.372 4.320 0.000 0.000 0.202 228 K C 0.238 176.875 176.600 0.061 0.000 1.051 228 K CA 0.409 56.759 56.287 0.105 0.000 0.952 228 K CB -0.016 32.587 32.500 0.172 0.000 0.736 228 K HN 0.155 nan 8.250 nan 0.000 0.453 229 V N 1.351 121.283 119.914 0.030 0.000 2.470 229 V HA 0.056 4.177 4.120 0.000 0.000 0.276 229 V C 1.264 177.362 176.094 0.007 0.000 1.040 229 V CA 0.232 62.530 62.300 -0.004 0.000 1.008 229 V CB 1.158 32.973 31.823 -0.014 0.000 0.990 229 V HN 0.399 nan 8.190 nan 0.000 0.477 230 G N 5.241 114.040 108.800 -0.003 0.000 2.762 230 G HA2 0.296 4.257 3.960 0.000 0.000 0.209 230 G HA3 0.296 4.257 3.960 0.000 0.000 0.209 230 G C 0.357 175.282 174.900 0.041 0.000 1.134 230 G CA 0.073 45.183 45.100 0.017 0.000 0.781 230 G HN 0.534 nan 8.290 nan 0.000 0.528 231 I N 0.315 120.892 120.570 0.012 0.000 2.686 231 I HA 0.429 4.599 4.170 0.000 0.000 0.295 231 I C -1.381 174.703 176.117 -0.054 0.000 1.114 231 I CA -1.029 60.300 61.300 0.048 0.000 1.038 231 I CB 2.977 41.001 38.000 0.039 0.000 1.238 231 I HN -0.188 nan 8.210 nan 0.000 0.420 232 V N 7.342 127.206 119.914 -0.084 0.000 2.495 232 V HA 0.601 4.721 4.120 0.000 0.000 0.298 232 V C -0.735 175.127 176.094 -0.387 0.000 1.031 232 V CA -0.337 61.817 62.300 -0.242 0.000 0.871 232 V CB 1.873 33.549 31.823 -0.246 0.000 0.988 232 V HN 0.508 nan 8.190 nan 0.000 0.432 233 I N 7.033 127.297 120.570 -0.510 0.000 2.418 233 I HA 0.380 4.550 4.170 0.000 0.000 0.287 233 I C -1.364 174.401 176.117 -0.586 0.000 1.008 233 I CA -0.671 60.291 61.300 -0.563 0.000 1.104 233 I CB 1.914 39.496 38.000 -0.696 0.000 1.264 233 I HN 0.558 nan 8.210 nan 0.000 0.438 234 Y N 4.601 124.817 120.300 -0.139 0.000 2.556 234 Y HA 0.238 4.788 4.550 0.001 0.000 0.352 234 Y C 1.476 177.480 175.900 0.174 0.000 1.006 234 Y CA -0.450 57.655 58.100 0.008 0.000 1.277 234 Y CB 1.027 39.397 38.460 -0.150 0.000 1.136 234 Y HN 0.721 nan 8.280 nan 0.000 0.523 235 G N 1.968 110.926 108.800 0.262 0.000 2.471 235 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 235 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 235 G C 0.693 175.797 174.900 0.340 0.000 1.125 235 G CA 0.778 46.056 45.100 0.295 0.000 0.775 235 G HN 0.820 nan 8.290 nan 0.000 0.548 236 N N -1.839 116.945 118.700 0.140 0.000 2.228 236 N HA 0.039 4.779 4.740 0.000 0.000 0.237 236 N C 0.326 175.795 175.510 -0.067 0.000 1.382 236 N CA -0.222 52.898 53.050 0.116 0.000 0.787 236 N CB -0.243 38.360 38.487 0.194 0.000 1.320 236 N HN 0.185 nan 8.380 nan 0.000 0.507 237 H N 0.971 120.124 119.070 0.139 0.000 2.502 237 H HA 0.245 4.801 4.556 0.000 0.000 0.283 237 H C 2.324 177.695 175.328 0.070 0.000 1.015 237 H CA 1.480 57.577 56.048 0.080 0.000 1.298 237 H CB 0.272 30.056 29.762 0.037 0.000 1.411 237 H HN 0.505 nan 8.280 nan 0.000 0.556 238 A N 0.910 123.841 122.820 0.185 0.000 1.845 238 A HA -0.137 4.183 4.320 0.000 0.000 0.215 238 A C 2.240 179.911 177.584 0.145 0.000 1.195 238 A CA 1.593 53.738 52.037 0.180 0.000 0.616 238 A CB -0.727 18.412 19.000 0.232 0.000 0.832 238 A HN 0.336 nan 8.150 nan 0.000 0.443 239 I N -0.351 120.249 120.570 0.049 0.000 2.361 239 I HA -0.190 3.981 4.170 0.000 0.000 0.251 239 I C 2.474 178.537 176.117 -0.089 0.000 1.133 239 I CA 1.361 62.553 61.300 -0.179 0.000 1.413 239 I CB -0.259 37.550 38.000 -0.318 0.000 1.073 239 I HN 0.252 nan 8.210 nan 0.000 0.424 240 R N -0.021 120.467 120.500 -0.020 0.000 2.066 240 R HA -0.072 4.269 4.340 0.000 0.000 0.232 240 R C 2.358 178.656 176.300 -0.003 0.000 1.131 240 R CA 1.389 57.481 56.100 -0.013 0.000 0.955 240 R CB -0.649 29.646 30.300 -0.009 0.000 0.851 240 R HN 0.431 nan 8.270 nan 0.000 0.432 241 A N 1.232 124.069 122.820 0.029 0.000 1.908 241 A HA -0.179 4.141 4.320 0.000 0.000 0.218 241 A C 2.357 179.940 177.584 -0.002 0.000 1.181 241 A CA 1.876 53.929 52.037 0.028 0.000 0.627 241 A CB -0.802 18.231 19.000 0.055 0.000 0.818 241 A HN 0.420 nan 8.150 nan 0.000 0.445 242 A N -0.682 122.138 122.820 -0.001 0.000 1.858 242 A HA -0.011 4.309 4.320 0.000 0.000 0.216 242 A C 2.267 179.799 177.584 -0.087 0.000 1.190 242 A CA 1.839 53.858 52.037 -0.029 0.000 0.617 242 A CB -1.121 17.878 19.000 -0.001 0.000 0.827 242 A HN 0.401 nan 8.150 nan 0.000 0.443 243 V N 0.039 119.896 119.914 -0.095 0.000 2.255 243 V HA -0.240 3.880 4.120 0.000 0.000 0.247 243 V C 2.869 178.905 176.094 -0.098 0.000 1.051 243 V CA 2.236 64.471 62.300 -0.107 0.000 1.018 243 V CB -1.546 30.225 31.823 -0.086 0.000 0.641 243 V HN 0.643 nan 8.190 nan 0.000 0.445 244 G N -0.713 108.049 108.800 -0.063 0.000 2.505 244 G HA2 -0.288 3.673 3.960 0.000 0.000 0.220 244 G HA3 -0.288 3.673 3.960 0.000 0.000 0.220 244 G C 1.710 176.567 174.900 -0.072 0.000 1.145 244 G CA 1.352 46.420 45.100 -0.052 0.000 0.761 244 G HN 0.662 nan 8.290 nan 0.000 0.571 245 A N -0.259 122.512 122.820 -0.082 0.000 1.898 245 A HA 0.233 4.553 4.320 0.000 0.000 0.214 245 A C 2.599 180.077 177.584 -0.176 0.000 1.183 245 A CA 1.569 53.549 52.037 -0.096 0.000 0.622 245 A CB -0.480 18.479 19.000 -0.069 0.000 0.824 245 A HN 0.249 nan 8.150 nan 0.000 0.444 246 V N 0.207 119.962 119.914 -0.265 0.000 2.343 246 V HA -0.262 3.858 4.120 0.000 0.000 0.247 246 V C 2.618 178.325 176.094 -0.645 0.000 1.051 246 V CA 2.305 64.277 62.300 -0.547 0.000 1.036 246 V CB -0.845 30.618 31.823 -0.600 0.000 0.654 246 V HN 0.643 nan 8.190 nan 0.000 0.451 247 R N 0.089 120.379 120.500 -0.350 0.000 2.080 247 R HA -0.239 4.101 4.340 0.000 0.000 0.236 247 R C 2.486 178.739 176.300 -0.078 0.000 1.137 247 R CA 2.187 58.185 56.100 -0.170 0.000 0.943 247 R CB -0.384 29.867 30.300 -0.083 0.000 0.846 247 R HN 0.651 nan 8.270 nan 0.000 0.431 248 E N -0.088 120.065 120.200 -0.078 0.000 2.110 248 E HA -0.151 4.199 4.350 0.000 0.000 0.193 248 E C 1.759 178.358 176.600 -0.002 0.000 0.988 248 E CA 1.473 57.857 56.400 -0.026 0.000 0.804 248 E CB 0.145 29.828 29.700 -0.028 0.000 0.745 248 E HN 0.275 nan 8.360 nan 0.000 0.458 249 V N 0.817 120.707 119.914 -0.040 0.000 2.667 249 V HA -0.166 3.954 4.120 0.000 0.000 0.252 249 V C 2.005 178.208 176.094 0.181 0.000 1.065 249 V CA 1.051 63.367 62.300 0.026 0.000 1.083 249 V CB -0.544 31.265 31.823 -0.023 0.000 0.692 249 V HN 0.261 nan 8.190 nan 0.000 0.468 250 F N 0.685 120.633 119.950 -0.003 0.000 2.293 250 F HA 0.091 4.618 4.527 0.000 0.000 0.297 250 F C 2.351 178.149 175.800 -0.003 0.000 1.089 250 F CA 0.570 58.567 58.000 -0.004 0.000 1.377 250 F CB -1.249 37.747 39.000 -0.007 0.000 1.051 250 F HN 0.152 nan 8.300 nan 0.000 0.511 251 A N 0.251 123.184 122.820 0.189 0.000 1.897 251 A HA -0.124 4.196 4.320 0.000 0.000 0.215 251 A C 2.398 180.026 177.584 0.074 0.000 1.181 251 A CA 0.951 53.050 52.037 0.104 0.000 0.620 251 A CB -0.504 18.537 19.000 0.069 0.000 0.821 251 A HN 0.232 nan 8.150 nan 0.000 0.443 252 R N -0.357 120.186 120.500 0.071 0.000 2.073 252 R HA -0.052 4.288 4.340 0.000 0.000 0.234 252 R C 1.993 178.324 176.300 0.051 0.000 1.134 252 R CA 1.624 57.755 56.100 0.051 0.000 0.952 252 R CB -0.561 29.765 30.300 0.043 0.000 0.850 252 R HN 0.546 nan 8.270 nan 0.000 0.433 253 I N 0.587 121.200 120.570 0.072 0.000 2.208 253 I HA -0.287 3.884 4.170 0.000 0.000 0.245 253 I C 2.355 178.488 176.117 0.027 0.000 1.097 253 I CA 1.351 62.682 61.300 0.052 0.000 1.363 253 I CB -0.242 37.798 38.000 0.067 0.000 1.051 253 I HN 0.130 nan 8.210 nan 0.000 0.413 254 R N 0.052 120.568 120.500 0.028 0.000 2.276 254 R HA -0.014 4.326 4.340 0.000 0.000 0.203 254 R C 2.189 178.496 176.300 0.013 0.000 1.017 254 R CA 0.491 56.596 56.100 0.009 0.000 1.010 254 R CB -0.151 30.152 30.300 0.005 0.000 0.900 254 R HN 0.383 nan 8.270 nan 0.000 0.469 255 R N 0.288 120.801 120.500 0.021 0.000 2.128 255 R HA -0.021 4.320 4.340 0.000 0.000 0.211 255 R C 0.744 177.052 176.300 0.014 0.000 1.067 255 R CA 0.843 56.953 56.100 0.017 0.000 1.010 255 R CB 0.367 30.680 30.300 0.021 0.000 0.922 255 R HN 0.017 nan 8.270 nan 0.000 0.457 256 D N -0.647 119.763 120.400 0.016 0.000 2.333 256 D HA 0.084 4.724 4.640 0.000 0.000 0.208 256 D C 0.696 177.001 176.300 0.009 0.000 0.984 256 D CA 1.009 55.017 54.000 0.013 0.000 0.873 256 D CB 0.359 41.169 40.800 0.016 0.000 0.935 256 D HN 0.402 nan 8.370 nan 0.000 0.521 257 G N 0.052 108.857 108.800 0.007 0.000 2.295 257 G HA2 0.069 4.029 3.960 0.000 0.000 0.287 257 G HA3 0.069 4.029 3.960 0.000 0.000 0.287 257 G C 0.616 175.517 174.900 0.001 0.000 1.055 257 G CA 0.480 45.580 45.100 0.001 0.000 0.922 257 G HN 0.776 nan 8.290 nan 0.000 0.503 258 G N -1.541 107.262 108.800 0.005 0.000 2.343 258 G HA2 0.534 4.494 3.960 0.000 0.000 0.289 258 G HA3 0.534 4.494 3.960 0.000 0.000 0.289 258 G C -0.330 174.579 174.900 0.015 0.000 1.295 258 G CA 0.020 45.124 45.100 0.006 0.000 0.869 258 G HN 1.591 nan 8.290 nan 0.000 0.522 259 I N -2.184 118.395 120.570 0.015 0.000 3.176 259 I HA 0.554 4.724 4.170 0.000 0.000 0.339 259 I C 1.269 177.396 176.117 0.017 0.000 1.505 259 I CA -0.544 60.770 61.300 0.022 0.000 0.969 259 I CB 0.960 38.976 38.000 0.027 0.000 1.636 259 I HN 0.472 nan 8.210 nan 0.000 0.523 260 R N 1.067 121.576 120.500 0.013 0.000 2.100 260 R HA 0.059 4.399 4.340 0.000 0.000 0.220 260 R C 1.238 177.545 176.300 0.011 0.000 1.091 260 R CA 1.164 57.271 56.100 0.011 0.000 0.986 260 R CB 0.434 30.739 30.300 0.008 0.000 0.888 260 R HN 0.392 nan 8.270 nan 0.000 0.444 261 E N -0.259 119.949 120.200 0.013 0.000 2.122 261 E HA -0.053 4.298 4.350 0.000 0.000 0.190 261 E C 1.645 178.254 176.600 0.014 0.000 0.977 261 E CA 0.481 56.889 56.400 0.013 0.000 0.820 261 E CB -0.004 29.704 29.700 0.013 0.000 0.770 261 E HN 0.010 nan 8.360 nan 0.000 0.462 262 V N 1.173 121.098 119.914 0.019 0.000 2.788 262 V HA -0.143 3.977 4.120 0.000 0.000 0.251 262 V C 1.804 177.910 176.094 0.020 0.000 1.068 262 V CA 1.649 63.962 62.300 0.022 0.000 1.090 262 V CB -0.083 31.760 31.823 0.033 0.000 0.710 262 V HN 0.324 nan 8.190 nan 0.000 0.467 263 D N 0.528 120.940 120.400 0.019 0.000 2.123 263 D HA -0.204 4.437 4.640 0.000 0.000 0.196 263 D C 2.048 178.356 176.300 0.013 0.000 0.992 263 D CA 1.689 55.700 54.000 0.017 0.000 0.833 263 D CB 0.189 40.998 40.800 0.015 0.000 0.954 263 D HN 0.497 nan 8.370 nan 0.000 0.455 264 A N 1.037 123.863 122.820 0.011 0.000 1.908 264 A HA -0.032 4.288 4.320 0.000 0.000 0.218 264 A C 2.322 179.910 177.584 0.007 0.000 1.181 264 A CA 2.126 54.168 52.037 0.008 0.000 0.627 264 A CB -0.751 18.254 19.000 0.007 0.000 0.818 264 A HN 0.351 nan 8.150 nan 0.000 0.445 265 A N -1.193 121.632 122.820 0.007 0.000 2.252 265 A HA 0.472 4.792 4.320 0.000 0.000 0.207 265 A C 0.717 178.304 177.584 0.005 0.000 1.194 265 A CA 0.052 52.092 52.037 0.005 0.000 0.809 265 A CB -0.410 18.593 19.000 0.005 0.000 0.814 265 A HN 0.428 nan 8.150 nan 0.000 0.482 266 L N -0.352 120.875 121.223 0.007 0.000 2.334 266 L HA 0.417 4.757 4.340 0.000 0.000 0.270 266 L C -2.358 174.516 176.870 0.006 0.000 1.018 266 L CA -2.383 52.461 54.840 0.006 0.000 0.811 266 L CB 1.121 43.187 42.059 0.012 0.000 1.271 266 L HN -0.028 nan 8.230 nan 0.000 0.443 267 P HA 0.077 nan 4.420 nan 0.000 0.271 267 P C -0.555 176.749 177.300 0.006 0.000 1.218 267 P CA -0.318 62.785 63.100 0.004 0.000 0.780 267 P CB 0.783 32.485 31.700 0.003 0.000 0.901 268 S N 0.933 116.637 115.700 0.005 0.000 2.608 268 S HA 0.061 4.531 4.470 0.000 0.000 0.261 268 S C 1.246 175.850 174.600 0.007 0.000 1.314 268 S CA -0.478 57.726 58.200 0.006 0.000 0.992 268 S CB 0.154 63.357 63.200 0.005 0.000 0.935 268 S HN 0.148 nan 8.310 nan 0.000 0.564 269 V N 2.063 121.982 119.914 0.007 0.000 2.548 269 V HA -0.035 4.085 4.120 0.000 0.000 0.249 269 V C 3.179 179.276 176.094 0.006 0.000 1.055 269 V CA 2.280 64.584 62.300 0.007 0.000 1.065 269 V CB -2.019 29.809 31.823 0.008 0.000 0.681 269 V HN 1.021 nan 8.190 nan 0.000 0.462 270 K N 0.308 120.711 120.400 0.005 0.000 2.063 270 K HA -0.257 4.063 4.320 0.000 0.000 0.208 270 K C 1.916 178.518 176.600 0.004 0.000 1.048 270 K CA 1.938 58.228 56.287 0.004 0.000 0.928 270 K CB -0.790 31.712 32.500 0.004 0.000 0.713 270 K HN 0.683 nan 8.250 nan 0.000 0.442 271 E N -0.110 120.092 120.200 0.004 0.000 2.110 271 E HA -0.098 4.253 4.350 0.000 0.000 0.193 271 E C 2.039 178.641 176.600 0.003 0.000 0.988 271 E CA 1.057 57.459 56.400 0.003 0.000 0.804 271 E CB -0.145 29.557 29.700 0.003 0.000 0.745 271 E HN 0.449 nan 8.360 nan 0.000 0.458 272 I N 0.640 121.212 120.570 0.004 0.000 2.252 272 I HA -0.200 3.970 4.170 0.000 0.000 0.245 272 I C 2.270 178.388 176.117 0.002 0.000 1.102 272 I CA 0.983 62.284 61.300 0.003 0.000 1.385 272 I CB -0.757 37.245 38.000 0.004 0.000 1.064 272 I HN 0.108 nan 8.210 nan 0.000 0.414 273 I N 1.215 121.787 120.570 0.003 0.000 2.264 273 I HA -0.263 3.907 4.170 0.000 0.000 0.248 273 I C 2.476 178.596 176.117 0.004 0.000 1.111 273 I CA 1.391 62.693 61.300 0.004 0.000 1.382 273 I CB -0.521 37.481 38.000 0.004 0.000 1.060 273 I HN 0.291 nan 8.210 nan 0.000 0.418 274 E N -0.038 120.164 120.200 0.004 0.000 2.106 274 E HA -0.188 4.162 4.350 0.000 0.000 0.192 274 E C 2.255 178.857 176.600 0.004 0.000 0.984 274 E CA 1.039 57.441 56.400 0.004 0.000 0.806 274 E CB -0.296 29.406 29.700 0.004 0.000 0.750 274 E HN 0.434 nan 8.360 nan 0.000 0.458 275 L N 0.908 122.133 121.223 0.003 0.000 2.291 275 L HA -0.157 4.183 4.340 0.000 0.000 0.214 275 L C 2.304 179.174 176.870 -0.000 0.000 1.120 275 L CA 0.906 55.747 54.840 0.001 0.000 0.799 275 L CB -0.107 41.952 42.059 -0.000 0.000 0.925 275 L HN 0.096 nan 8.230 nan 0.000 0.446 276 Q N -0.124 119.676 119.800 0.000 0.000 2.436 276 Q HA 0.014 4.354 4.340 0.000 0.000 0.209 276 Q C 1.066 177.067 176.000 0.002 0.000 0.965 276 Q CA 0.641 56.444 55.803 -0.001 0.000 0.910 276 Q CB 0.218 28.956 28.738 -0.000 0.000 0.980 276 Q HN 0.571 nan 8.270 nan 0.000 0.491 277 G N 1.664 110.466 108.800 0.004 0.000 2.207 277 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 277 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 277 G C 0.064 174.970 174.900 0.009 0.000 1.053 277 G CA 0.280 45.384 45.100 0.007 0.000 0.764 277 G HN 0.441 nan 8.290 nan 0.000 0.495 278 D N -0.246 120.159 120.400 0.008 0.000 2.144 278 D HA 0.055 4.695 4.640 0.000 0.000 0.199 278 D C 2.382 178.690 176.300 0.013 0.000 0.984 278 D CA 2.777 56.783 54.000 0.010 0.000 0.834 278 D CB 0.058 40.863 40.800 0.008 0.000 0.955 278 D HN 0.778 nan 8.370 nan 0.000 0.465 279 E N 0.943 121.150 120.200 0.012 0.000 2.038 279 E HA -0.244 4.107 4.350 0.000 0.000 0.195 279 E C 2.146 178.758 176.600 0.020 0.000 1.000 279 E CA 1.557 57.966 56.400 0.014 0.000 0.803 279 E CB -0.849 28.859 29.700 0.013 0.000 0.750 279 E HN 0.397 nan 8.360 nan 0.000 0.448 280 R N -0.775 119.738 120.500 0.021 0.000 2.091 280 R HA -0.073 4.267 4.340 0.000 0.000 0.238 280 R C 2.603 178.924 176.300 0.036 0.000 1.136 280 R CA 1.967 58.084 56.100 0.028 0.000 0.959 280 R CB -0.360 29.953 30.300 0.023 0.000 0.856 280 R HN 0.513 nan 8.270 nan 0.000 0.437 281 M N 0.197 119.814 119.600 0.028 0.000 2.159 281 M HA -0.151 4.330 4.480 0.000 0.000 0.263 281 M C 2.174 178.496 176.300 0.037 0.000 1.063 281 M CA 1.554 56.873 55.300 0.032 0.000 1.110 281 M CB 0.019 32.632 32.600 0.022 0.000 1.374 281 M HN 0.129 nan 8.290 nan 0.000 0.411 282 R N -0.250 120.267 120.500 0.028 0.000 2.081 282 R HA -0.096 4.245 4.340 0.000 0.000 0.235 282 R C 2.257 178.573 176.300 0.027 0.000 1.131 282 R CA 1.480 57.593 56.100 0.023 0.000 0.960 282 R CB -0.509 29.799 30.300 0.014 0.000 0.856 282 R HN 0.485 nan 8.270 nan 0.000 0.436 283 A N 0.559 123.400 122.820 0.035 0.000 1.877 283 A HA -0.125 4.195 4.320 0.000 0.000 0.216 283 A C 2.339 179.969 177.584 0.076 0.000 1.186 283 A CA 1.417 53.478 52.037 0.040 0.000 0.620 283 A CB -0.650 18.380 19.000 0.050 0.000 0.822 283 A HN 0.119 nan 8.150 nan 0.000 0.443 284 V N 0.429 120.421 119.914 0.130 0.000 2.255 284 V HA -0.322 3.798 4.120 0.000 0.000 0.247 284 V C 2.464 178.675 176.094 0.194 0.000 1.051 284 V CA 2.474 64.923 62.300 0.248 0.000 1.018 284 V CB -0.991 30.929 31.823 0.162 0.000 0.641 284 V HN 0.683 nan 8.190 nan 0.000 0.445 285 E N 0.351 120.609 120.200 0.097 0.000 2.085 285 E HA -0.249 4.101 4.350 0.000 0.000 0.194 285 E C 2.289 178.902 176.600 0.022 0.000 0.994 285 E CA 1.421 57.857 56.400 0.061 0.000 0.801 285 E CB -0.397 29.324 29.700 0.035 0.000 0.743 285 E HN 0.621 nan 8.360 nan 0.000 0.453 286 A N 2.080 124.898 122.820 -0.002 0.000 1.902 286 A HA -0.181 4.140 4.320 0.000 0.000 0.217 286 A C 2.121 179.632 177.584 -0.121 0.000 1.181 286 A CA 1.453 53.462 52.037 -0.046 0.000 0.623 286 A CB -0.337 18.640 19.000 -0.039 0.000 0.818 286 A HN 0.142 nan 8.150 nan 0.000 0.443 287 R N -2.351 118.014 120.500 -0.225 0.000 2.265 287 R HA 0.124 4.464 4.340 0.000 0.000 0.194 287 R C 0.814 176.650 176.300 -0.773 0.000 0.931 287 R CA 0.955 56.737 56.100 -0.530 0.000 1.032 287 R CB -0.322 29.537 30.300 -0.736 0.000 0.980 287 R HN 0.639 nan 8.270 nan 0.000 0.497 288 Y N 0.337 120.637 120.300 -0.000 0.000 2.452 288 Y HA 0.344 4.895 4.550 0.000 0.000 0.262 288 Y C 0.969 176.869 175.900 -0.000 0.000 1.089 288 Y CA -0.577 57.523 58.100 -0.000 0.000 1.262 288 Y CB 0.697 39.157 38.460 -0.000 0.000 1.236 288 Y HN -0.162 nan 8.280 nan 0.000 0.512 289 L N 3.023 124.302 121.223 0.094 0.000 2.454 289 L HA 0.169 4.509 4.340 0.000 0.000 0.284 289 L C -0.455 176.431 176.870 0.027 0.000 1.139 289 L CA 0.461 55.337 54.840 0.060 0.000 0.911 289 L CB -0.169 41.917 42.059 0.045 0.000 1.262 289 L HN 0.174 nan 8.230 nan 0.000 0.453 290 K N 0.000 120.418 120.400 0.031 0.000 2.780 290 K HA 0.000 4.320 4.320 0.000 0.000 0.191 290 K CA 0.000 56.295 56.287 0.014 0.000 0.838 290 K CB 0.000 32.507 32.500 0.011 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543