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 1kqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGIAIYWGQN GNEGTLTQTc STRKYSYVNI AFLNKFGNGQ TPQINLAGHc DATA SEQUENCE NPAAGGcTIV SNGIRScQIQ GIKVMLSLGG GIGSYTLASQ ADAKNVADYL DATA SEQUENCE WNNFLGGKSS SRPLGDAVLD GIDFAIAHGS TLYWDDLARY LSAYSKQGKK DATA SEQUENCE VYLTAAPQcP FPDRYLGTAL NTGLFDYVWV QFFNNPPcQY SSGNINNIIN DATA SEQUENCE SWNRWTTSIN AGKIFLGLPA APEAAGSGYV PPDVLISRIL PEIKKSPKYG DATA SEQUENCE GVMLWSKFYD DKNGYSSSIL DSV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.958 174.900 0.096 0.000 0.946 1 G CA 0.000 45.127 45.100 0.045 0.000 0.502 2 G N -1.265 107.624 108.800 0.149 0.000 2.733 2 G HA2 0.643 4.601 3.960 -0.004 0.000 0.288 2 G HA3 0.643 4.601 3.960 -0.004 0.000 0.288 2 G C -1.278 173.841 174.900 0.365 0.000 1.373 2 G CA -0.784 44.464 45.100 0.248 0.000 0.895 2 G HN 0.635 nan 8.290 nan 0.000 0.479 3 I N 0.974 121.735 120.570 0.318 0.000 2.377 3 I HA 0.532 4.699 4.170 -0.004 0.000 0.293 3 I C 0.432 176.737 176.117 0.312 0.000 0.987 3 I CA -0.748 60.755 61.300 0.338 0.000 1.185 3 I CB 1.907 40.096 38.000 0.315 0.000 1.341 3 I HN 0.537 nan 8.210 nan 0.000 0.455 4 A N 7.044 129.945 122.820 0.136 0.000 2.305 4 A HA 0.781 5.098 4.320 -0.004 0.000 0.322 4 A C -0.926 176.491 177.584 -0.279 0.000 1.187 4 A CA -0.384 51.514 52.037 -0.232 0.000 0.825 4 A CB 1.075 19.500 19.000 -0.959 0.000 1.164 4 A HN 0.612 nan 8.150 nan 0.000 0.498 5 I N 1.053 121.379 120.570 -0.407 0.000 2.608 5 I HA 0.556 4.723 4.170 -0.004 0.000 0.295 5 I C -1.601 174.264 176.117 -0.419 0.000 1.049 5 I CA -0.668 60.375 61.300 -0.428 0.000 1.063 5 I CB 1.585 39.036 38.000 -0.916 0.000 1.248 5 I HN 0.589 nan 8.210 nan 0.000 0.424 6 Y N 5.603 125.736 120.300 -0.278 0.000 2.326 6 Y HA 0.424 4.972 4.550 -0.004 0.000 0.337 6 Y C -0.903 174.837 175.900 -0.266 0.000 1.023 6 Y CA 0.270 58.235 58.100 -0.224 0.000 1.143 6 Y CB 1.300 39.707 38.460 -0.088 0.000 1.183 6 Y HN 0.656 nan 8.280 nan 0.000 0.485 7 W N 3.009 124.146 121.300 -0.271 0.000 2.844 7 W HA 0.595 5.253 4.660 -0.003 0.000 0.340 7 W C 0.273 176.662 176.519 -0.216 0.000 1.093 7 W CA -0.242 56.948 57.345 -0.258 0.000 1.212 7 W CB 1.961 31.262 29.460 -0.264 0.000 1.422 7 W HN 0.655 nan 8.180 nan 0.000 0.515 8 G N 2.426 110.503 108.800 -1.204 0.000 2.296 8 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.188 8 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.188 8 G C 0.543 175.166 174.900 -0.462 0.000 1.000 8 G CA -0.005 44.452 45.100 -1.072 0.000 0.672 8 G HN 0.423 nan 8.290 nan 0.000 0.483 9 Q N 0.562 120.124 119.800 -0.397 0.000 2.222 9 Q HA 0.255 4.592 4.340 -0.004 0.000 0.206 9 Q C 0.079 175.903 176.000 -0.292 0.000 0.877 9 Q CA 0.098 55.773 55.803 -0.214 0.000 0.958 9 Q CB 0.416 29.156 28.738 0.004 0.000 1.075 9 Q HN 0.548 nan 8.270 nan 0.000 0.483 10 N N -0.983 117.447 118.700 -0.450 0.000 2.616 10 N HA 0.092 4.829 4.740 -0.004 0.000 0.281 10 N C 0.370 175.440 175.510 -0.734 0.000 1.145 10 N CA 0.081 52.773 53.050 -0.595 0.000 0.919 10 N CB 1.347 39.326 38.487 -0.846 0.000 1.509 10 N HN 0.088 nan 8.380 nan 0.000 0.537 11 G N 1.831 110.174 108.800 -0.761 0.000 2.535 11 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.218 11 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.218 11 G C 0.839 175.457 174.900 -0.470 0.000 1.122 11 G CA 0.408 44.977 45.100 -0.885 0.000 0.769 11 G HN 0.607 nan 8.290 nan 0.000 0.549 12 N N 0.715 119.218 118.700 -0.327 0.000 2.280 12 N HA 0.007 4.745 4.740 -0.004 0.000 0.192 12 N C 1.689 177.257 175.510 0.097 0.000 1.109 12 N CA 0.489 53.491 53.050 -0.080 0.000 0.855 12 N CB 0.280 38.749 38.487 -0.031 0.000 0.974 12 N HN 0.752 nan 8.380 nan 0.000 0.482 13 E N 0.587 120.841 120.200 0.091 0.000 2.489 13 E HA 0.204 4.552 4.350 -0.004 0.000 0.193 13 E C 0.520 177.283 176.600 0.271 0.000 1.057 13 E CA 0.046 56.578 56.400 0.220 0.000 0.866 13 E CB 0.118 29.916 29.700 0.163 0.000 0.916 13 E HN 0.054 nan 8.360 nan 0.000 0.500 14 G N 1.302 110.282 108.800 0.299 0.000 2.662 14 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.686 14 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.686 14 G C 0.023 175.211 174.900 0.480 0.000 1.271 14 G CA -0.426 44.858 45.100 0.307 0.000 0.816 14 G HN 0.414 nan 8.290 nan 0.000 0.608 15 T N -1.103 113.619 114.554 0.281 0.000 2.766 15 T HA 0.440 4.788 4.350 -0.004 0.000 0.295 15 T C 1.754 176.391 174.700 -0.105 0.000 1.024 15 T CA 0.458 62.671 62.100 0.188 0.000 1.018 15 T CB 1.181 70.088 68.868 0.064 0.000 1.002 15 T HN 1.671 nan 8.240 nan 0.000 0.532 16 L N 1.257 122.148 121.223 -0.553 0.000 2.131 16 L HA 0.034 4.372 4.340 -0.004 0.000 0.210 16 L C 2.631 179.203 176.870 -0.495 0.000 1.092 16 L CA 2.003 56.211 54.840 -1.053 0.000 0.759 16 L CB -1.512 39.823 42.059 -1.206 0.000 0.903 16 L HN 0.974 nan 8.230 nan 0.000 0.435 17 T N -0.750 113.631 114.554 -0.288 0.000 2.746 17 T HA -0.208 4.139 4.350 -0.004 0.000 0.267 17 T C 1.799 176.429 174.700 -0.117 0.000 1.039 17 T CA 1.748 63.745 62.100 -0.172 0.000 1.142 17 T CB -0.140 68.662 68.868 -0.109 0.000 0.866 17 T HN 0.484 nan 8.240 nan 0.000 0.444 18 Q N 0.370 120.123 119.800 -0.078 0.000 2.050 18 Q HA -0.094 4.244 4.340 -0.004 0.000 0.202 18 Q C 2.667 178.660 176.000 -0.012 0.000 0.980 18 Q CA 1.562 57.352 55.803 -0.023 0.000 0.840 18 Q CB -0.475 28.280 28.738 0.028 0.000 0.898 18 Q HN 0.422 nan 8.270 nan 0.000 0.424 19 T N 0.326 114.856 114.554 -0.040 0.000 2.665 19 T HA -0.205 4.143 4.350 -0.004 0.000 0.268 19 T C 1.971 176.718 174.700 0.078 0.000 1.035 19 T CA 1.344 63.461 62.100 0.027 0.000 1.151 19 T CB -0.363 68.406 68.868 -0.166 0.000 0.862 19 T HN 0.391 nan 8.240 nan 0.000 0.438 20 c N 1.825 120.395 118.600 -0.051 0.000 2.464 20 c HA 0.038 4.606 4.570 -0.004 0.000 0.278 20 c C 3.086 177.151 174.090 -0.043 0.000 1.375 20 c CA 0.747 57.056 56.329 -0.034 0.000 1.761 20 c CB -1.201 41.244 42.510 -0.109 0.000 1.944 20 c HN 0.733 nan 8.230 nan 0.000 0.509 21 S N 0.945 116.616 115.700 -0.049 0.000 2.561 21 S HA -0.114 4.353 4.470 -0.004 0.000 0.225 21 S C 1.537 176.102 174.600 -0.059 0.000 0.977 21 S CA 1.448 59.616 58.200 -0.053 0.000 0.926 21 S CB -0.923 62.249 63.200 -0.046 0.000 0.769 21 S HN 0.765 nan 8.310 nan 0.000 0.533 22 T N -0.206 114.309 114.554 -0.064 0.000 2.962 22 T HA 0.041 4.389 4.350 -0.004 0.000 0.270 22 T C 0.992 175.595 174.700 -0.163 0.000 1.088 22 T CA 0.678 62.711 62.100 -0.112 0.000 1.127 22 T CB -0.705 68.072 68.868 -0.153 0.000 0.883 22 T HN 0.565 nan 8.240 nan 0.000 0.493 23 R N -0.013 120.392 120.500 -0.158 0.000 3.951 23 R HA -0.157 4.180 4.340 -0.004 0.000 0.352 23 R C 0.926 177.096 176.300 -0.216 0.000 1.178 23 R CA 1.276 57.286 56.100 -0.150 0.000 0.949 23 R CB -1.816 28.419 30.300 -0.109 0.000 1.452 23 R HN 0.467 nan 8.270 nan 0.000 0.540 24 K N -0.466 119.692 120.400 -0.403 0.000 2.348 24 K HA 0.105 4.423 4.320 -0.004 0.000 0.194 24 K C -0.192 176.122 176.600 -0.476 0.000 1.052 24 K CA 0.657 56.633 56.287 -0.519 0.000 1.004 24 K CB 0.389 32.428 32.500 -0.767 0.000 0.873 24 K HN 0.041 nan 8.250 nan 0.000 0.523 25 Y N -0.304 119.967 120.300 -0.048 0.000 2.387 25 Y HA 0.225 4.773 4.550 -0.004 0.000 0.336 25 Y C 1.107 176.933 175.900 -0.123 0.000 1.067 25 Y CA -1.007 57.057 58.100 -0.060 0.000 1.114 25 Y CB 1.967 40.383 38.460 -0.074 0.000 1.208 25 Y HN -0.213 nan 8.280 nan 0.000 0.458 26 S N 0.497 116.200 115.700 0.005 0.000 2.506 26 S HA 0.215 4.683 4.470 -0.004 0.000 0.219 26 S C -0.914 173.280 174.600 -0.676 0.000 1.031 26 S CA 0.145 58.138 58.200 -0.344 0.000 0.911 26 S CB 0.087 63.041 63.200 -0.411 0.000 0.812 26 S HN 0.546 nan 8.310 nan 0.000 0.497 27 Y N 0.029 120.270 120.300 -0.100 0.000 2.504 27 Y HA 0.641 5.189 4.550 -0.003 0.000 0.344 27 Y C -0.676 175.051 175.900 -0.288 0.000 1.023 27 Y CA -1.157 56.819 58.100 -0.206 0.000 1.020 27 Y CB 1.417 39.697 38.460 -0.300 0.000 1.282 27 Y HN -0.286 nan 8.280 nan 0.000 0.454 28 V N 3.094 122.925 119.914 -0.138 0.000 2.577 28 V HA 0.415 4.532 4.120 -0.004 0.000 0.303 28 V C -0.999 174.941 176.094 -0.257 0.000 1.042 28 V CA -1.098 61.052 62.300 -0.250 0.000 0.872 28 V CB 1.808 33.491 31.823 -0.233 0.000 0.998 28 V HN 0.740 nan 8.190 nan 0.000 0.423 29 N N 4.695 123.146 118.700 -0.416 0.000 2.424 29 N HA 0.538 5.275 4.740 -0.004 0.000 0.271 29 N C -0.669 174.726 175.510 -0.193 0.000 0.985 29 N CA -0.345 52.469 53.050 -0.394 0.000 0.921 29 N CB 2.495 40.423 38.487 -0.931 0.000 1.149 29 N HN 0.564 nan 8.380 nan 0.000 0.492 30 I N 1.706 122.248 120.570 -0.047 0.000 2.337 30 I HA 0.255 4.423 4.170 -0.004 0.000 0.291 30 I C 0.442 176.538 176.117 -0.035 0.000 1.046 30 I CA -0.453 60.888 61.300 0.069 0.000 1.324 30 I CB 0.706 38.778 38.000 0.120 0.000 1.409 30 I HN 0.358 nan 8.210 nan 0.000 0.494 31 A N 7.495 130.195 122.820 -0.200 0.000 2.318 31 A HA 0.865 5.183 4.320 -0.004 0.000 0.324 31 A C -1.024 176.373 177.584 -0.312 0.000 1.170 31 A CA -0.215 51.417 52.037 -0.675 0.000 0.810 31 A CB 0.548 18.561 19.000 -1.644 0.000 1.198 31 A HN 0.548 nan 8.150 nan 0.000 0.484 32 F N 0.339 120.359 119.950 0.116 0.000 2.645 32 F HA 0.484 5.009 4.527 -0.003 0.000 0.310 32 F C -0.468 175.382 175.800 0.083 0.000 1.102 32 F CA -0.749 57.312 58.000 0.103 0.000 0.952 32 F CB 2.185 41.241 39.000 0.094 0.000 1.326 32 F HN 0.397 nan 8.300 nan 0.000 0.456 33 L N 3.593 124.992 121.223 0.293 0.000 2.352 33 L HA 0.372 4.710 4.340 -0.004 0.000 0.272 33 L C 0.624 177.687 176.870 0.321 0.000 1.109 33 L CA -0.071 54.915 54.840 0.243 0.000 0.952 33 L CB -0.341 41.780 42.059 0.103 0.000 1.314 33 L HN 0.597 nan 8.230 nan 0.000 0.427 34 N N 2.921 121.789 118.700 0.280 0.000 2.280 34 N HA -0.006 4.731 4.740 -0.004 0.000 0.192 34 N C -0.059 175.586 175.510 0.225 0.000 1.109 34 N CA -0.048 53.128 53.050 0.210 0.000 0.855 34 N CB 0.294 38.895 38.487 0.189 0.000 0.974 34 N HN 0.536 nan 8.380 nan 0.000 0.482 35 K N 0.339 120.883 120.400 0.240 0.000 2.578 35 K HA 0.382 4.700 4.320 -0.004 0.000 0.250 35 K C -1.776 174.967 176.600 0.238 0.000 0.955 35 K CA -0.672 55.694 56.287 0.132 0.000 0.825 35 K CB 0.950 33.520 32.500 0.117 0.000 1.151 35 K HN 0.062 nan 8.250 nan 0.000 0.432 36 F N 0.441 120.465 119.950 0.123 0.000 2.829 36 F HA 0.625 5.149 4.527 -0.004 0.000 0.319 36 F C -0.484 175.370 175.800 0.090 0.000 1.153 36 F CA -0.191 57.845 58.000 0.061 0.000 0.912 36 F CB 0.369 39.400 39.000 0.052 0.000 1.292 36 F HN 0.726 nan 8.300 nan 0.000 0.447 37 G N 1.915 110.907 108.800 0.321 0.000 2.712 37 G HA2 0.263 4.220 3.960 -0.004 0.000 0.686 37 G HA3 0.263 4.220 3.960 -0.004 0.000 0.686 37 G C -0.311 174.632 174.900 0.071 0.000 1.321 37 G CA 0.145 45.364 45.100 0.199 0.000 0.813 37 G HN 2.522 nan 8.290 nan 0.000 0.599 38 N N -0.801 117.926 118.700 0.046 0.000 2.721 38 N HA 0.119 4.857 4.740 -0.004 0.000 0.249 38 N C 1.877 177.396 175.510 0.015 0.000 1.072 38 N CA 3.200 56.261 53.050 0.018 0.000 0.710 38 N CB -0.973 37.519 38.487 0.009 0.000 0.993 38 N HN 2.725 nan 8.380 nan 0.000 0.547 39 G N -1.920 106.892 108.800 0.020 0.000 2.179 39 G HA2 -0.353 3.604 3.960 -0.004 0.000 0.260 39 G HA3 -0.353 3.604 3.960 -0.004 0.000 0.260 39 G C -0.069 174.839 174.900 0.013 0.000 0.977 39 G CA 0.567 45.676 45.100 0.014 0.000 0.641 39 G HN 0.675 nan 8.290 nan 0.000 0.533 40 Q N 0.788 120.599 119.800 0.019 0.000 2.340 40 Q HA 0.474 4.812 4.340 -0.004 0.000 0.249 40 Q C 0.019 176.024 176.000 0.008 0.000 0.957 40 Q CA 0.260 56.074 55.803 0.018 0.000 0.882 40 Q CB 0.707 29.459 28.738 0.023 0.000 1.235 40 Q HN 0.203 nan 8.270 nan 0.000 0.439 41 T N 4.318 118.875 114.554 0.004 0.000 2.779 41 T HA 0.187 4.535 4.350 -0.004 0.000 0.296 41 T C -2.250 172.438 174.700 -0.020 0.000 0.938 41 T CA -1.173 60.915 62.100 -0.020 0.000 1.119 41 T CB 0.283 69.158 68.868 0.011 0.000 0.891 41 T HN 0.324 nan 8.240 nan 0.000 0.526 42 P HA 0.091 nan 4.420 nan 0.000 0.264 42 P C -0.506 176.854 177.300 0.100 0.000 1.183 42 P CA 0.011 63.072 63.100 -0.064 0.000 0.763 42 P CB 0.425 31.787 31.700 -0.564 0.000 0.807 43 Q N 2.652 122.562 119.800 0.183 0.000 2.331 43 Q HA 0.551 4.889 4.340 -0.004 0.000 0.272 43 Q C -1.420 174.722 176.000 0.237 0.000 1.062 43 Q CA -0.861 55.059 55.803 0.196 0.000 0.806 43 Q CB 1.814 30.636 28.738 0.139 0.000 1.312 43 Q HN 0.391 nan 8.270 nan 0.000 0.431 44 I N 3.045 123.764 120.570 0.248 0.000 2.488 44 I HA 0.418 4.585 4.170 -0.004 0.000 0.299 44 I C -1.118 175.111 176.117 0.186 0.000 0.984 44 I CA -0.523 60.919 61.300 0.238 0.000 1.250 44 I CB 1.192 39.357 38.000 0.276 0.000 1.389 44 I HN 0.649 nan 8.210 nan 0.000 0.488 45 N N 7.861 126.669 118.700 0.180 0.000 2.448 45 N HA 0.304 5.041 4.740 -0.004 0.000 0.279 45 N C -1.274 174.299 175.510 0.105 0.000 1.025 45 N CA -0.426 52.709 53.050 0.142 0.000 0.898 45 N CB 1.504 40.088 38.487 0.161 0.000 1.303 45 N HN 0.672 nan 8.380 nan 0.000 0.495 46 L N 3.426 124.687 121.223 0.063 0.000 3.141 46 L HA 0.381 4.719 4.340 -0.004 0.000 0.263 46 L C 1.259 178.115 176.870 -0.024 0.000 1.312 46 L CA -0.211 54.630 54.840 0.002 0.000 1.012 46 L CB -0.248 41.824 42.059 0.021 0.000 1.408 46 L HN 0.764 nan 8.230 nan 0.000 0.559 47 A N 0.972 123.769 122.820 -0.038 0.000 5.395 47 A HA -0.323 3.995 4.320 -0.004 0.000 0.324 47 A C 1.497 179.010 177.584 -0.118 0.000 1.813 47 A CA 1.403 53.380 52.037 -0.100 0.000 0.714 47 A CB -1.664 17.212 19.000 -0.207 0.000 1.374 47 A HN 0.584 nan 8.150 nan 0.000 0.390 48 G N -2.727 105.935 108.800 -0.229 0.000 3.042 48 G HA2 0.296 4.254 3.960 -0.004 0.000 0.212 48 G HA3 0.296 4.254 3.960 -0.004 0.000 0.212 48 G C 0.935 175.731 174.900 -0.173 0.000 1.166 48 G CA 1.127 46.112 45.100 -0.191 0.000 0.767 48 G HN 0.762 nan 8.290 nan 0.000 0.546 49 H N 0.224 119.228 119.070 -0.111 0.000 2.321 49 H HA -0.027 4.527 4.556 -0.004 0.000 0.300 49 H C 1.362 176.693 175.328 0.004 0.000 1.087 49 H CA 1.461 57.474 56.048 -0.059 0.000 1.319 49 H CB -0.156 29.540 29.762 -0.110 0.000 1.379 49 H HN 0.525 nan 8.280 nan 0.000 0.501 50 c N -1.259 117.421 118.600 0.133 0.000 3.312 50 c HA 0.447 5.015 4.570 -0.004 0.000 0.332 50 c C -0.559 173.574 174.090 0.072 0.000 1.340 50 c CA -1.409 54.979 56.329 0.098 0.000 1.265 50 c CB 1.806 44.388 42.510 0.120 0.000 1.563 50 c HN 0.365 nan 8.230 nan 0.000 0.471 51 N N 2.056 120.792 118.700 0.060 0.000 2.444 51 N HA 0.428 5.165 4.740 -0.004 0.000 0.262 51 N C -1.336 174.212 175.510 0.064 0.000 0.974 51 N CA -1.732 51.350 53.050 0.054 0.000 0.933 51 N CB 2.059 40.570 38.487 0.039 0.000 1.137 51 N HN 0.637 nan 8.380 nan 0.000 0.498 52 P HA -0.106 nan 4.420 nan 0.000 0.220 52 P C 0.180 177.520 177.300 0.067 0.000 1.144 52 P CA 0.586 63.737 63.100 0.086 0.000 0.800 52 P CB 0.183 31.952 31.700 0.115 0.000 0.772 53 A N 0.349 123.202 122.820 0.057 0.000 2.498 53 A HA 0.411 4.729 4.320 -0.004 0.000 0.239 53 A C 1.277 178.882 177.584 0.035 0.000 1.068 53 A CA 0.513 52.577 52.037 0.044 0.000 0.766 53 A CB -0.811 18.213 19.000 0.039 0.000 1.003 53 A HN 0.321 nan 8.150 nan 0.000 0.497 54 A N 1.142 123.979 122.820 0.028 0.000 2.799 54 A HA 0.193 4.510 4.320 -0.004 0.000 0.287 54 A C 1.960 179.555 177.584 0.018 0.000 1.484 54 A CA 1.560 53.609 52.037 0.020 0.000 0.813 54 A CB -1.868 17.143 19.000 0.018 0.000 1.009 54 A HN 3.128 nan 8.150 nan 0.000 0.545 55 G N -2.697 106.116 108.800 0.021 0.000 2.221 55 G HA2 0.031 3.989 3.960 -0.004 0.000 0.265 55 G HA3 0.031 3.989 3.960 -0.004 0.000 0.265 55 G C 1.724 176.640 174.900 0.027 0.000 1.041 55 G CA 1.109 46.220 45.100 0.018 0.000 0.807 55 G HN 2.262 nan 8.290 nan 0.000 0.502 56 G N -1.320 107.502 108.800 0.037 0.000 2.509 56 G HA2 0.006 3.964 3.960 -0.004 0.000 0.218 56 G HA3 0.006 3.964 3.960 -0.004 0.000 0.218 56 G C 1.478 176.412 174.900 0.057 0.000 1.124 56 G CA 1.708 46.834 45.100 0.043 0.000 0.776 56 G HN 0.785 nan 8.290 nan 0.000 0.547 57 c N 1.022 119.662 118.600 0.066 0.000 3.038 57 c HA 0.196 4.764 4.570 -0.004 0.000 0.279 57 c C 2.801 176.933 174.090 0.069 0.000 1.276 57 c CA 0.334 56.715 56.329 0.087 0.000 1.697 57 c CB -0.541 42.039 42.510 0.117 0.000 2.032 57 c HN 0.591 nan 8.230 nan 0.000 0.636 58 T N -0.987 113.591 114.554 0.040 0.000 3.025 58 T HA -0.126 4.221 4.350 -0.004 0.000 0.270 58 T C 1.479 176.186 174.700 0.012 0.000 1.126 58 T CA 0.908 63.017 62.100 0.015 0.000 1.105 58 T CB -0.428 68.437 68.868 -0.004 0.000 0.884 58 T HN 0.371 nan 8.240 nan 0.000 0.522 59 I N 1.345 121.930 120.570 0.025 0.000 2.614 59 I HA 0.012 4.179 4.170 -0.004 0.000 0.258 59 I C 2.093 178.214 176.117 0.006 0.000 1.189 59 I CA 0.353 61.663 61.300 0.017 0.000 1.462 59 I CB -0.310 37.709 38.000 0.032 0.000 1.092 59 I HN 0.122 nan 8.210 nan 0.000 0.442 60 V N -0.139 119.789 119.914 0.023 0.000 2.720 60 V HA -0.237 3.880 4.120 -0.004 0.000 0.256 60 V C 2.567 178.630 176.094 -0.051 0.000 1.082 60 V CA 1.764 64.060 62.300 -0.008 0.000 1.101 60 V CB -0.984 30.875 31.823 0.059 0.000 0.693 60 V HN 0.441 nan 8.190 nan 0.000 0.479 61 S N 0.518 116.200 115.700 -0.030 0.000 2.400 61 S HA -0.205 4.263 4.470 -0.004 0.000 0.232 61 S C 1.913 176.476 174.600 -0.061 0.000 1.025 61 S CA 1.418 59.592 58.200 -0.043 0.000 0.993 61 S CB -0.418 62.759 63.200 -0.038 0.000 0.808 61 S HN 0.669 nan 8.310 nan 0.000 0.478 62 N N 1.138 119.803 118.700 -0.059 0.000 2.188 62 N HA -0.061 4.676 4.740 -0.004 0.000 0.184 62 N C 1.922 177.376 175.510 -0.094 0.000 1.018 62 N CA 1.270 54.281 53.050 -0.064 0.000 0.858 62 N CB -0.740 37.718 38.487 -0.049 0.000 0.989 62 N HN 0.489 nan 8.380 nan 0.000 0.426 63 G N 1.422 110.144 108.800 -0.130 0.000 2.408 63 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.217 63 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.217 63 G C 1.700 176.480 174.900 -0.199 0.000 1.150 63 G CA 0.187 45.168 45.100 -0.199 0.000 0.776 63 G HN 0.220 nan 8.290 nan 0.000 0.542 64 I N 0.226 120.696 120.570 -0.167 0.000 2.179 64 I HA -0.176 3.991 4.170 -0.004 0.000 0.242 64 I C 3.041 179.095 176.117 -0.105 0.000 1.088 64 I CA 1.076 62.295 61.300 -0.136 0.000 1.357 64 I CB -0.236 37.711 38.000 -0.089 0.000 1.051 64 I HN 0.094 nan 8.210 nan 0.000 0.409 65 R N 0.068 120.517 120.500 -0.085 0.000 2.092 65 R HA -0.131 4.206 4.340 -0.004 0.000 0.231 65 R C 2.534 178.789 176.300 -0.074 0.000 1.119 65 R CA 1.508 57.566 56.100 -0.068 0.000 0.970 65 R CB -0.500 29.766 30.300 -0.056 0.000 0.864 65 R HN 0.282 nan 8.270 nan 0.000 0.440 66 S N 0.395 116.043 115.700 -0.087 0.000 2.370 66 S HA -0.176 4.292 4.470 -0.004 0.000 0.226 66 S C 2.111 176.656 174.600 -0.093 0.000 1.033 66 S CA 1.375 59.524 58.200 -0.086 0.000 1.011 66 S CB -0.195 62.947 63.200 -0.096 0.000 0.852 66 S HN 0.457 nan 8.310 nan 0.000 0.457 67 c N 1.275 119.806 118.600 -0.116 0.000 2.453 67 c HA -0.007 4.561 4.570 -0.004 0.000 0.277 67 c C 2.804 176.835 174.090 -0.099 0.000 1.262 67 c CA 0.667 56.924 56.329 -0.119 0.000 1.718 67 c CB -1.511 40.908 42.510 -0.151 0.000 2.031 67 c HN 0.670 nan 8.230 nan 0.000 0.480 68 Q N 0.985 120.732 119.800 -0.088 0.000 2.124 68 Q HA -0.154 4.184 4.340 -0.004 0.000 0.202 68 Q C 2.053 178.019 176.000 -0.058 0.000 0.977 68 Q CA 1.710 57.471 55.803 -0.070 0.000 0.850 68 Q CB -0.368 28.337 28.738 -0.055 0.000 0.901 68 Q HN 0.867 nan 8.270 nan 0.000 0.429 69 I N -2.061 118.476 120.570 -0.055 0.000 2.676 69 I HA -0.180 3.988 4.170 -0.004 0.000 0.259 69 I C 1.442 177.530 176.117 -0.047 0.000 1.194 69 I CA 1.146 62.419 61.300 -0.044 0.000 1.473 69 I CB -0.253 37.722 38.000 -0.041 0.000 1.096 69 I HN 0.075 nan 8.210 nan 0.000 0.443 70 Q N 1.591 121.355 119.800 -0.060 0.000 2.403 70 Q HA 0.202 4.540 4.340 -0.004 0.000 0.203 70 Q C 1.420 177.377 176.000 -0.072 0.000 0.932 70 Q CA 0.523 56.288 55.803 -0.063 0.000 0.945 70 Q CB 0.614 29.309 28.738 -0.071 0.000 1.045 70 Q HN 0.815 nan 8.270 nan 0.000 0.511 71 G N 1.281 110.038 108.800 -0.072 0.000 2.157 71 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.248 71 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.248 71 G C 0.118 174.939 174.900 -0.131 0.000 0.979 71 G CA -0.254 44.797 45.100 -0.082 0.000 0.650 71 G HN 0.323 nan 8.290 nan 0.000 0.529 72 I N 1.225 121.711 120.570 -0.141 0.000 2.371 72 I HA 0.265 4.432 4.170 -0.004 0.000 0.290 72 I C 0.717 176.733 176.117 -0.169 0.000 1.028 72 I CA -0.359 60.827 61.300 -0.191 0.000 1.345 72 I CB 1.005 38.913 38.000 -0.154 0.000 1.407 72 I HN -0.038 nan 8.210 nan 0.000 0.501 73 K N 5.378 125.657 120.400 -0.201 0.000 2.249 73 K HA 0.500 4.818 4.320 -0.004 0.000 0.280 73 K C -0.967 175.601 176.600 -0.053 0.000 1.033 73 K CA -0.511 55.707 56.287 -0.114 0.000 0.946 73 K CB 1.640 34.085 32.500 -0.092 0.000 1.005 73 K HN 0.312 nan 8.250 nan 0.000 0.469 74 V N 4.553 124.442 119.914 -0.042 0.000 2.444 74 V HA 0.338 4.456 4.120 -0.004 0.000 0.294 74 V C -0.603 175.500 176.094 0.015 0.000 1.022 74 V CA -0.861 61.415 62.300 -0.040 0.000 0.850 74 V CB 1.325 33.102 31.823 -0.076 0.000 0.992 74 V HN 0.706 nan 8.190 nan 0.000 0.426 75 M N 4.652 124.269 119.600 0.029 0.000 2.578 75 M HA 0.610 5.088 4.480 -0.004 0.000 0.321 75 M C -0.841 175.474 176.300 0.026 0.000 1.182 75 M CA -0.642 54.704 55.300 0.077 0.000 0.965 75 M CB 1.793 34.496 32.600 0.172 0.000 1.694 75 M HN 0.553 nan 8.290 nan 0.000 0.461 76 L N 1.050 122.278 121.223 0.008 0.000 2.264 76 L HA 0.586 4.923 4.340 -0.004 0.000 0.289 76 L C -0.370 176.503 176.870 0.005 0.000 1.044 76 L CA 0.238 55.032 54.840 -0.078 0.000 0.807 76 L CB 1.127 42.996 42.059 -0.317 0.000 1.192 76 L HN 0.704 nan 8.230 nan 0.000 0.425 77 S N 5.680 121.431 115.700 0.085 0.000 2.475 77 S HA 0.567 5.035 4.470 -0.004 0.000 0.281 77 S C -0.363 174.383 174.600 0.243 0.000 1.198 77 S CA -0.662 57.691 58.200 0.254 0.000 1.063 77 S CB 0.029 63.514 63.200 0.475 0.000 0.972 77 S HN 0.598 nan 8.310 nan 0.000 0.486 78 L N 5.306 126.571 121.223 0.071 0.000 2.312 78 L HA 0.655 4.992 4.340 -0.004 0.000 0.281 78 L C 1.287 177.999 176.870 -0.263 0.000 1.070 78 L CA 0.023 54.829 54.840 -0.056 0.000 0.805 78 L CB 0.760 42.662 42.059 -0.262 0.000 1.174 78 L HN 1.025 nan 8.230 nan 0.000 0.434 79 G N 2.080 110.562 108.800 -0.531 0.000 2.754 79 G HA2 0.226 4.184 3.960 -0.004 0.000 0.241 79 G HA3 0.226 4.184 3.960 -0.004 0.000 0.241 79 G C 0.151 174.335 174.900 -1.194 0.000 1.281 79 G CA -0.192 44.018 45.100 -1.484 0.000 0.971 79 G HN 1.578 nan 8.290 nan 0.000 0.569 80 G N -2.101 105.964 108.800 -1.225 0.000 2.592 80 G HA2 0.437 4.395 3.960 -0.004 0.000 0.684 80 G HA3 0.437 4.395 3.960 -0.004 0.000 0.684 80 G C 1.256 175.784 174.900 -0.621 0.000 1.291 80 G CA 0.896 45.077 45.100 -1.531 0.000 0.891 80 G HN 2.288 nan 8.290 nan 0.000 0.544 81 G N -0.933 107.601 108.800 -0.442 0.000 2.471 81 G HA2 0.340 4.297 3.960 -0.004 0.000 0.219 81 G HA3 0.340 4.297 3.960 -0.004 0.000 0.219 81 G C 0.777 175.714 174.900 0.061 0.000 1.125 81 G CA 1.245 46.255 45.100 -0.150 0.000 0.775 81 G HN 0.896 nan 8.290 nan 0.000 0.548 82 I N -0.038 120.556 120.570 0.041 0.000 2.466 82 I HA 0.651 4.819 4.170 -0.004 0.000 0.289 82 I C 0.174 176.375 176.117 0.140 0.000 1.026 82 I CA -0.546 60.810 61.300 0.095 0.000 1.078 82 I CB 2.180 40.217 38.000 0.061 0.000 1.249 82 I HN 0.145 nan 8.210 nan 0.000 0.429 83 G N 2.774 111.650 108.800 0.126 0.000 2.358 83 G HA2 0.169 4.127 3.960 -0.004 0.000 0.303 83 G HA3 0.169 4.127 3.960 -0.004 0.000 0.303 83 G C -0.606 174.244 174.900 -0.083 0.000 1.537 83 G CA -0.428 44.734 45.100 0.103 0.000 0.928 83 G HN 0.607 nan 8.290 nan 0.000 0.656 84 S N -0.411 115.234 115.700 -0.092 0.000 2.519 84 S HA 0.481 4.948 4.470 -0.004 0.000 0.245 84 S C 0.223 174.684 174.600 -0.231 0.000 1.152 84 S CA -0.498 57.599 58.200 -0.173 0.000 1.175 84 S CB -0.788 62.357 63.200 -0.091 0.000 0.829 84 S HN 1.386 nan 8.310 nan 0.000 0.472 85 Y N -0.609 119.531 120.300 -0.267 0.000 2.301 85 Y HA 0.821 5.369 4.550 -0.004 0.000 0.325 85 Y C 0.377 176.083 175.900 -0.324 0.000 1.203 85 Y CA -0.663 57.056 58.100 -0.634 0.000 1.255 85 Y CB 0.664 38.505 38.460 -1.032 0.000 1.232 85 Y HN 0.218 nan 8.280 nan 0.000 0.501 86 T N 2.868 117.347 114.554 -0.125 0.000 2.663 86 T HA 0.529 4.877 4.350 -0.004 0.000 0.305 86 T C -2.263 172.498 174.700 0.102 0.000 1.660 86 T CA -0.930 61.252 62.100 0.137 0.000 0.976 86 T CB 0.664 69.561 68.868 0.048 0.000 1.705 86 T HN 0.773 nan 8.240 nan 0.000 0.494 87 L N 2.212 123.432 121.223 -0.005 0.000 2.404 87 L HA 0.657 4.995 4.340 -0.004 0.000 0.272 87 L C 1.056 177.954 176.870 0.046 0.000 0.980 87 L CA -0.885 53.923 54.840 -0.053 0.000 0.836 87 L CB 1.780 43.663 42.059 -0.294 0.000 1.238 87 L HN 0.885 nan 8.230 nan 0.000 0.408 88 A N 2.147 124.967 122.820 0.000 0.000 2.021 88 A HA 0.217 4.535 4.320 -0.004 0.000 0.216 88 A C 0.871 178.395 177.584 -0.101 0.000 1.163 88 A CA 1.184 53.226 52.037 0.009 0.000 0.676 88 A CB 0.038 19.032 19.000 -0.009 0.000 0.818 88 A HN 0.731 nan 8.150 nan 0.000 0.453 89 S N -3.145 112.297 115.700 -0.430 0.000 2.703 89 S HA 0.310 4.778 4.470 -0.004 0.000 0.273 89 S C 0.308 174.224 174.600 -1.139 0.000 1.178 89 S CA 0.128 57.780 58.200 -0.913 0.000 0.838 89 S CB 0.814 63.791 63.200 -0.373 0.000 1.178 89 S HN 0.177 nan 8.310 nan 0.000 0.494 90 Q N -0.061 119.203 119.800 -0.894 0.000 2.172 90 Q HA 0.036 4.373 4.340 -0.004 0.000 0.200 90 Q C 2.041 177.978 176.000 -0.105 0.000 0.964 90 Q CA 1.433 57.027 55.803 -0.349 0.000 0.855 90 Q CB -0.561 28.135 28.738 -0.071 0.000 0.918 90 Q HN 0.844 nan 8.270 nan 0.000 0.444 91 A N 0.774 123.504 122.820 -0.151 0.000 1.930 91 A HA -0.199 4.118 4.320 -0.004 0.000 0.217 91 A C 1.747 179.284 177.584 -0.080 0.000 1.175 91 A CA 1.698 53.679 52.037 -0.095 0.000 0.627 91 A CB -0.585 18.363 19.000 -0.087 0.000 0.815 91 A HN 0.474 nan 8.150 nan 0.000 0.443 92 D N -0.022 120.313 120.400 -0.108 0.000 2.117 92 D HA -0.038 4.599 4.640 -0.004 0.000 0.197 92 D C 2.108 178.414 176.300 0.010 0.000 0.987 92 D CA 1.445 55.415 54.000 -0.050 0.000 0.829 92 D CB -0.228 40.527 40.800 -0.076 0.000 0.961 92 D HN 0.326 nan 8.370 nan 0.000 0.460 93 A N 0.597 123.427 122.820 0.016 0.000 1.940 93 A HA -0.207 4.110 4.320 -0.004 0.000 0.219 93 A C 2.151 179.870 177.584 0.226 0.000 1.176 93 A CA 1.882 54.018 52.037 0.165 0.000 0.631 93 A CB -0.565 18.585 19.000 0.251 0.000 0.814 93 A HN 0.261 nan 8.150 nan 0.000 0.446 94 K N -0.155 120.272 120.400 0.045 0.000 2.057 94 K HA -0.137 4.181 4.320 -0.004 0.000 0.206 94 K C 1.792 178.357 176.600 -0.059 0.000 1.050 94 K CA 1.548 57.669 56.287 -0.277 0.000 0.935 94 K CB -0.326 31.858 32.500 -0.526 0.000 0.715 94 K HN 0.664 nan 8.250 nan 0.000 0.439 95 N N -0.047 118.651 118.700 -0.004 0.000 2.120 95 N HA -0.157 4.581 4.740 -0.004 0.000 0.188 95 N C 1.738 177.329 175.510 0.136 0.000 1.024 95 N CA 1.262 54.346 53.050 0.057 0.000 0.852 95 N CB 0.039 38.550 38.487 0.040 0.000 1.003 95 N HN -0.029 nan 8.380 nan 0.000 0.424 96 V N 1.382 121.378 119.914 0.137 0.000 2.427 96 V HA -0.180 3.938 4.120 -0.004 0.000 0.248 96 V C 2.371 178.604 176.094 0.233 0.000 1.051 96 V CA 1.753 64.153 62.300 0.167 0.000 1.048 96 V CB -0.809 31.068 31.823 0.089 0.000 0.666 96 V HN 0.328 nan 8.190 nan 0.000 0.456 97 A N 0.190 123.148 122.820 0.231 0.000 1.877 97 A HA -0.254 4.064 4.320 -0.004 0.000 0.216 97 A C 2.000 179.779 177.584 0.324 0.000 1.186 97 A CA 2.065 54.282 52.037 0.301 0.000 0.620 97 A CB -0.651 18.567 19.000 0.364 0.000 0.822 97 A HN 0.536 nan 8.150 nan 0.000 0.443 98 D N -1.645 118.929 120.400 0.291 0.000 2.144 98 D HA -0.161 4.477 4.640 -0.004 0.000 0.199 98 D C 1.670 178.114 176.300 0.239 0.000 0.984 98 D CA 1.637 55.810 54.000 0.288 0.000 0.834 98 D CB -0.506 40.426 40.800 0.221 0.000 0.955 98 D HN 0.646 nan 8.370 nan 0.000 0.465 99 Y N 1.671 122.051 120.300 0.133 0.000 2.114 99 Y HA -0.177 4.371 4.550 -0.004 0.000 0.284 99 Y C 2.218 178.195 175.900 0.128 0.000 1.143 99 Y CA 1.369 59.533 58.100 0.107 0.000 1.135 99 Y CB -0.560 37.963 38.460 0.104 0.000 0.980 99 Y HN -0.116 nan 8.280 nan 0.000 0.499 100 L N -0.553 120.736 121.223 0.109 0.000 2.042 100 L HA -0.283 4.054 4.340 -0.004 0.000 0.210 100 L C 2.643 179.532 176.870 0.030 0.000 1.076 100 L CA 1.783 56.688 54.840 0.108 0.000 0.749 100 L CB -0.950 41.226 42.059 0.196 0.000 0.893 100 L HN 0.586 nan 8.230 nan 0.000 0.432 101 W N 1.534 122.721 121.300 -0.188 0.000 2.335 101 W HA -0.220 4.438 4.660 -0.004 0.000 0.311 101 W C 2.061 178.400 176.519 -0.299 0.000 1.213 101 W CA 1.601 58.726 57.345 -0.367 0.000 1.274 101 W CB -0.207 28.725 29.460 -0.879 0.000 1.148 101 W HN 0.273 nan 8.180 nan 0.000 0.498 102 N N 0.237 118.721 118.700 -0.359 0.000 2.409 102 N HA -0.115 4.623 4.740 -0.004 0.000 0.179 102 N C 1.129 176.353 175.510 -0.475 0.000 1.032 102 N CA 0.937 53.728 53.050 -0.432 0.000 0.898 102 N CB -0.489 37.886 38.487 -0.186 0.000 0.971 102 N HN 0.364 nan 8.380 nan 0.000 0.441 103 N N -0.733 117.620 118.700 -0.579 0.000 2.322 103 N HA 0.116 4.853 4.740 -0.004 0.000 0.181 103 N C 0.260 175.191 175.510 -0.965 0.000 1.088 103 N CA 0.374 52.940 53.050 -0.805 0.000 0.885 103 N CB 0.406 38.193 38.487 -1.166 0.000 1.013 103 N HN 0.138 nan 8.380 nan 0.000 0.472 104 F N -0.166 119.592 119.950 -0.320 0.000 2.876 104 F HA 0.364 4.888 4.527 -0.004 0.000 0.344 104 F C 1.083 176.755 175.800 -0.213 0.000 1.029 104 F CA -0.115 57.761 58.000 -0.206 0.000 1.154 104 F CB 0.535 39.458 39.000 -0.130 0.000 1.040 104 F HN -0.210 nan 8.300 nan 0.000 0.576 105 L N -1.368 119.742 121.223 -0.188 0.000 2.798 105 L HA 0.539 4.877 4.340 -0.004 0.000 0.230 105 L C 1.927 178.393 176.870 -0.673 0.000 1.868 105 L CA -0.104 54.552 54.840 -0.306 0.000 2.126 105 L CB -0.555 41.411 42.059 -0.154 0.000 2.569 105 L HN -0.101 nan 8.230 nan 0.000 0.592 106 G N -0.637 107.472 108.800 -1.151 0.000 2.848 106 G HA2 0.163 4.121 3.960 -0.004 0.000 0.208 106 G HA3 0.163 4.121 3.960 -0.004 0.000 0.208 106 G C 0.505 174.629 174.900 -1.294 0.000 1.152 106 G CA 0.443 44.877 45.100 -1.110 0.000 0.789 106 G HN 0.587 nan 8.290 nan 0.000 0.531 107 G N -0.270 107.445 108.800 -1.808 0.000 2.494 107 G HA2 0.497 4.455 3.960 -0.004 0.000 0.270 107 G HA3 0.497 4.455 3.960 -0.004 0.000 0.270 107 G C -0.390 174.211 174.900 -0.499 0.000 1.423 107 G CA -0.508 43.942 45.100 -1.083 0.000 1.055 107 G HN 0.086 nan 8.290 nan 0.000 0.536 108 K N -0.525 119.706 120.400 -0.282 0.000 2.378 108 K HA 0.687 5.004 4.320 -0.004 0.000 0.252 108 K C -1.004 175.498 176.600 -0.163 0.000 0.931 108 K CA -0.580 55.594 56.287 -0.189 0.000 0.794 108 K CB 1.688 34.128 32.500 -0.100 0.000 1.181 108 K HN 0.503 nan 8.250 nan 0.000 0.425 109 S N -0.074 115.527 115.700 -0.166 0.000 2.535 109 S HA 0.225 4.692 4.470 -0.004 0.000 0.272 109 S C 0.220 174.750 174.600 -0.117 0.000 1.149 109 S CA -0.391 57.724 58.200 -0.141 0.000 0.888 109 S CB 0.968 64.044 63.200 -0.208 0.000 1.110 109 S HN 0.530 nan 8.310 nan 0.000 0.463 110 S N 1.590 117.243 115.700 -0.078 0.000 2.593 110 S HA 0.160 4.628 4.470 -0.004 0.000 0.217 110 S C 0.588 175.150 174.600 -0.063 0.000 0.966 110 S CA 0.451 58.614 58.200 -0.062 0.000 0.914 110 S CB -0.283 62.895 63.200 -0.037 0.000 0.776 110 S HN 1.212 nan 8.310 nan 0.000 0.523 111 S N 0.467 116.119 115.700 -0.080 0.000 2.665 111 S HA 0.418 4.885 4.470 -0.004 0.000 0.235 111 S C -0.352 174.170 174.600 -0.130 0.000 1.084 111 S CA -0.897 57.260 58.200 -0.072 0.000 1.151 111 S CB -0.080 63.105 63.200 -0.026 0.000 1.151 111 S HN 0.308 nan 8.310 nan 0.000 0.461 112 R N 1.909 122.291 120.500 -0.195 0.000 2.404 112 R HA 0.192 4.530 4.340 -0.004 0.000 0.315 112 R C -1.789 174.361 176.300 -0.250 0.000 1.032 112 R CA -1.356 54.547 56.100 -0.329 0.000 0.992 112 R CB -0.069 30.037 30.300 -0.322 0.000 0.959 112 R HN 0.231 nan 8.270 nan 0.000 0.428 113 P HA -0.200 nan 4.420 nan 0.000 0.216 113 P C 0.480 177.790 177.300 0.016 0.000 1.154 113 P CA 1.434 64.498 63.100 -0.059 0.000 0.865 113 P CB 0.231 31.981 31.700 0.084 0.000 0.789 114 L N -3.145 118.081 121.223 0.005 0.000 2.667 114 L HA 0.407 4.744 4.340 -0.004 0.000 0.232 114 L C 1.090 177.961 176.870 0.002 0.000 1.138 114 L CA -0.059 54.825 54.840 0.074 0.000 0.921 114 L CB -0.398 41.777 42.059 0.194 0.000 1.180 114 L HN 0.112 nan 8.230 nan 0.000 0.487 115 G N 1.280 110.044 108.800 -0.060 0.000 2.466 115 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.316 115 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.316 115 G C -0.106 174.734 174.900 -0.099 0.000 1.270 115 G CA -0.040 45.020 45.100 -0.066 0.000 0.982 115 G HN 0.253 nan 8.290 nan 0.000 0.506 116 D N 0.412 120.761 120.400 -0.085 0.000 2.340 116 D HA 0.382 5.019 4.640 -0.004 0.000 0.220 116 D C 1.315 177.560 176.300 -0.092 0.000 1.039 116 D CA 0.948 54.889 54.000 -0.099 0.000 0.866 116 D CB -0.168 40.583 40.800 -0.081 0.000 0.913 116 D HN 1.194 nan 8.370 nan 0.000 0.523 117 A N 0.616 123.393 122.820 -0.071 0.000 2.445 117 A HA 0.364 4.681 4.320 -0.004 0.000 0.242 117 A C 0.080 177.627 177.584 -0.063 0.000 1.075 117 A CA -0.379 51.623 52.037 -0.058 0.000 0.777 117 A CB 0.823 19.797 19.000 -0.045 0.000 1.013 117 A HN 0.090 nan 8.150 nan 0.000 0.493 118 V N 4.176 124.057 119.914 -0.056 0.000 2.328 118 V HA 0.213 4.330 4.120 -0.004 0.000 0.278 118 V C 0.350 176.439 176.094 -0.008 0.000 1.021 118 V CA -0.256 62.009 62.300 -0.058 0.000 0.838 118 V CB 0.692 32.469 31.823 -0.077 0.000 0.999 118 V HN 0.751 nan 8.190 nan 0.000 0.447 119 L N 3.462 124.700 121.223 0.025 0.000 2.467 119 L HA 0.191 4.528 4.340 -0.004 0.000 0.270 119 L C 1.362 178.281 176.870 0.082 0.000 1.205 119 L CA -0.073 54.800 54.840 0.054 0.000 0.828 119 L CB 0.432 42.543 42.059 0.086 0.000 1.101 119 L HN 0.636 nan 8.230 nan 0.000 0.479 120 D N 0.884 121.336 120.400 0.086 0.000 2.234 120 D HA 0.080 4.718 4.640 -0.004 0.000 0.205 120 D C 0.690 177.146 176.300 0.260 0.000 0.962 120 D CA 0.916 55.000 54.000 0.140 0.000 0.855 120 D CB 0.659 41.469 40.800 0.018 0.000 0.951 120 D HN 0.719 nan 8.370 nan 0.000 0.500 121 G N -0.326 108.606 108.800 0.219 0.000 2.489 121 G HA2 0.427 4.385 3.960 -0.004 0.000 0.305 121 G HA3 0.427 4.385 3.960 -0.004 0.000 0.305 121 G C -1.798 173.230 174.900 0.213 0.000 1.311 121 G CA -0.615 44.646 45.100 0.268 0.000 0.813 121 G HN -0.081 nan 8.290 nan 0.000 0.480 122 I N 1.010 121.730 120.570 0.250 0.000 2.465 122 I HA 0.396 4.564 4.170 -0.004 0.000 0.291 122 I C -1.205 175.138 176.117 0.377 0.000 1.014 122 I CA -0.658 60.784 61.300 0.237 0.000 1.093 122 I CB 1.566 39.701 38.000 0.226 0.000 1.267 122 I HN 0.576 nan 8.210 nan 0.000 0.431 123 D N 5.146 125.742 120.400 0.328 0.000 2.233 123 D HA 0.411 5.049 4.640 -0.004 0.000 0.240 123 D C -1.127 175.434 176.300 0.435 0.000 1.074 123 D CA -0.159 54.117 54.000 0.459 0.000 0.838 123 D CB 0.809 41.862 40.800 0.423 0.000 1.124 123 D HN 0.078 nan 8.370 nan 0.000 0.475 124 F N 2.782 122.864 119.950 0.220 0.000 2.334 124 F HA 0.449 4.973 4.527 -0.004 0.000 0.365 124 F C 0.740 176.528 175.800 -0.020 0.000 1.124 124 F CA -0.915 57.131 58.000 0.076 0.000 1.166 124 F CB 1.256 40.317 39.000 0.101 0.000 1.355 124 F HN 0.450 nan 8.300 nan 0.000 0.532 125 A N 5.072 127.897 122.820 0.009 0.000 3.257 125 A HA 0.450 4.768 4.320 -0.004 0.000 0.308 125 A C -0.143 177.201 177.584 -0.400 0.000 1.175 125 A CA -0.383 51.592 52.037 -0.102 0.000 1.018 125 A CB -0.713 18.300 19.000 0.021 0.000 1.088 125 A HN 0.402 nan 8.150 nan 0.000 0.567 126 I N 1.100 121.405 120.570 -0.441 0.000 2.363 126 I HA 0.221 4.389 4.170 -0.004 0.000 0.292 126 I C 1.175 176.980 176.117 -0.520 0.000 1.075 126 I CA 0.220 61.162 61.300 -0.597 0.000 1.333 126 I CB 0.334 37.792 38.000 -0.903 0.000 1.415 126 I HN 0.433 nan 8.210 nan 0.000 0.502 127 A N 7.080 129.561 122.820 -0.565 0.000 2.324 127 A HA 0.194 4.512 4.320 -0.004 0.000 0.220 127 A C 0.570 177.666 177.584 -0.814 0.000 1.209 127 A CA 0.330 52.022 52.037 -0.574 0.000 0.918 127 A CB 0.135 18.911 19.000 -0.373 0.000 0.959 127 A HN 0.852 nan 8.150 nan 0.000 0.507 128 H N -4.921 113.656 119.070 -0.821 0.000 2.902 128 H HA 0.533 5.087 4.556 -0.004 0.000 0.297 128 H C 0.448 175.506 175.328 -0.451 0.000 1.406 128 H CA -0.481 55.100 56.048 -0.779 0.000 1.134 128 H CB 0.366 29.907 29.762 -0.368 0.000 1.833 128 H HN 1.103 nan 8.280 nan 0.000 0.527 129 G N 0.815 109.700 108.800 0.141 0.000 2.662 129 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.236 129 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.236 129 G C -0.190 174.942 174.900 0.388 0.000 1.212 129 G CA 0.305 45.514 45.100 0.183 0.000 0.968 129 G HN 1.410 nan 8.290 nan 0.000 0.576 130 S N -0.093 115.861 115.700 0.422 0.000 2.585 130 S HA 0.594 5.061 4.470 -0.004 0.000 0.277 130 S C 1.246 176.219 174.600 0.622 0.000 1.241 130 S CA 1.036 59.465 58.200 0.382 0.000 1.041 130 S CB 1.625 64.954 63.200 0.216 0.000 0.987 130 S HN 2.081 nan 8.310 nan 0.000 0.512 131 T N 1.082 115.817 114.554 0.301 0.000 3.086 131 T HA 0.340 4.688 4.350 -0.004 0.000 0.250 131 T C 0.414 175.203 174.700 0.149 0.000 1.074 131 T CA -0.229 62.009 62.100 0.231 0.000 0.988 131 T CB -0.575 68.214 68.868 -0.131 0.000 0.988 131 T HN 0.538 nan 8.240 nan 0.000 0.530 132 L N 0.493 121.659 121.223 -0.095 0.000 2.334 132 L HA 0.458 4.796 4.340 -0.004 0.000 0.270 132 L C 0.149 176.647 176.870 -0.621 0.000 1.018 132 L CA -1.417 53.122 54.840 -0.502 0.000 0.811 132 L CB 0.852 42.319 42.059 -0.987 0.000 1.271 132 L HN 0.128 nan 8.230 nan 0.000 0.443 133 Y N -1.624 118.590 120.300 -0.142 0.000 4.936 133 Y HA -0.268 4.280 4.550 -0.004 0.000 0.260 133 Y C 1.141 176.974 175.900 -0.112 0.000 0.928 133 Y CA 0.760 58.764 58.100 -0.160 0.000 1.869 133 Y CB -2.499 35.833 38.460 -0.214 0.000 1.344 133 Y HN 0.587 nan 8.280 nan 0.000 0.521 134 W N 1.938 123.416 121.300 0.297 0.000 2.425 134 W HA -0.120 4.538 4.660 -0.004 0.000 0.277 134 W C 2.224 178.944 176.519 0.335 0.000 1.231 134 W CA 1.155 58.735 57.345 0.391 0.000 1.248 134 W CB -0.187 29.508 29.460 0.393 0.000 1.117 134 W HN 0.365 nan 8.180 nan 0.000 0.568 135 D N -0.388 120.229 120.400 0.362 0.000 2.183 135 D HA -0.172 4.466 4.640 -0.004 0.000 0.203 135 D C 1.218 177.577 176.300 0.098 0.000 0.969 135 D CA 1.251 55.376 54.000 0.208 0.000 0.842 135 D CB -0.851 40.019 40.800 0.117 0.000 0.957 135 D HN 0.153 nan 8.370 nan 0.000 0.484 136 D N 0.509 120.953 120.400 0.074 0.000 2.117 136 D HA -0.090 4.547 4.640 -0.004 0.000 0.198 136 D C 2.258 178.475 176.300 -0.139 0.000 0.982 136 D CA 0.349 54.257 54.000 -0.154 0.000 0.828 136 D CB -0.109 40.663 40.800 -0.047 0.000 0.967 136 D HN 0.156 nan 8.370 nan 0.000 0.464 137 L N 1.343 122.696 121.223 0.218 0.000 2.042 137 L HA -0.125 4.213 4.340 -0.004 0.000 0.210 137 L C 2.190 179.291 176.870 0.386 0.000 1.076 137 L CA 1.749 56.825 54.840 0.394 0.000 0.749 137 L CB -0.713 41.669 42.059 0.539 0.000 0.893 137 L HN -0.063 nan 8.230 nan 0.000 0.432 138 A N -0.445 122.578 122.820 0.338 0.000 1.902 138 A HA -0.204 4.113 4.320 -0.004 0.000 0.217 138 A C 2.408 179.977 177.584 -0.026 0.000 1.181 138 A CA 1.753 53.843 52.037 0.089 0.000 0.623 138 A CB -0.509 18.421 19.000 -0.117 0.000 0.818 138 A HN 0.515 nan 8.150 nan 0.000 0.443 139 R N -1.768 118.680 120.500 -0.088 0.000 2.066 139 R HA -0.129 4.209 4.340 -0.004 0.000 0.232 139 R C 2.050 178.303 176.300 -0.080 0.000 1.131 139 R CA 1.673 57.680 56.100 -0.155 0.000 0.955 139 R CB -0.586 29.549 30.300 -0.275 0.000 0.851 139 R HN 0.616 nan 8.270 nan 0.000 0.432 140 Y N 1.238 121.556 120.300 0.031 0.000 2.181 140 Y HA -0.156 4.392 4.550 -0.004 0.000 0.288 140 Y C 2.267 178.189 175.900 0.037 0.000 1.146 140 Y CA 0.805 58.902 58.100 -0.005 0.000 1.164 140 Y CB -0.679 37.813 38.460 0.053 0.000 0.982 140 Y HN -0.001 nan 8.280 nan 0.000 0.515 141 L N -1.377 120.028 121.223 0.303 0.000 2.056 141 L HA -0.213 4.124 4.340 -0.004 0.000 0.207 141 L C 2.675 179.659 176.870 0.189 0.000 1.078 141 L CA 1.633 56.669 54.840 0.326 0.000 0.749 141 L CB -0.730 41.510 42.059 0.302 0.000 0.901 141 L HN 0.160 nan 8.230 nan 0.000 0.433 142 S N -0.137 115.596 115.700 0.055 0.000 2.382 142 S HA -0.184 4.284 4.470 -0.004 0.000 0.228 142 S C 2.104 176.677 174.600 -0.045 0.000 1.027 142 S CA 1.190 59.372 58.200 -0.030 0.000 0.991 142 S CB -0.101 63.036 63.200 -0.104 0.000 0.823 142 S HN 0.433 nan 8.310 nan 0.000 0.469 143 A N -0.286 122.488 122.820 -0.077 0.000 2.019 143 A HA -0.020 4.298 4.320 -0.004 0.000 0.219 143 A C 1.772 179.204 177.584 -0.252 0.000 1.164 143 A CA 1.288 53.224 52.037 -0.168 0.000 0.644 143 A CB -0.914 17.963 19.000 -0.206 0.000 0.805 143 A HN 0.683 nan 8.150 nan 0.000 0.449 144 Y N 0.484 120.656 120.300 -0.213 0.000 2.509 144 Y HA -0.068 4.480 4.550 -0.004 0.000 0.293 144 Y C 2.706 178.443 175.900 -0.272 0.000 1.133 144 Y CA 0.945 58.781 58.100 -0.439 0.000 1.283 144 Y CB -0.241 37.807 38.460 -0.687 0.000 1.001 144 Y HN 0.296 nan 8.280 nan 0.000 0.555 145 S N -0.358 115.348 115.700 0.011 0.000 2.423 145 S HA -0.148 4.320 4.470 -0.004 0.000 0.231 145 S C 1.807 176.409 174.600 0.003 0.000 1.014 145 S CA 0.873 59.091 58.200 0.029 0.000 0.965 145 S CB -0.145 63.048 63.200 -0.012 0.000 0.785 145 S HN 0.440 nan 8.310 nan 0.000 0.495 146 K N 1.083 121.457 120.400 -0.043 0.000 2.442 146 K HA -0.030 4.288 4.320 -0.004 0.000 0.198 146 K C 1.607 178.196 176.600 -0.018 0.000 1.044 146 K CA 0.665 56.927 56.287 -0.041 0.000 0.948 146 K CB -0.086 32.371 32.500 -0.073 0.000 0.762 146 K HN 0.458 nan 8.250 nan 0.000 0.472 147 Q N -0.845 118.953 119.800 -0.003 0.000 2.403 147 Q HA 0.034 4.371 4.340 -0.004 0.000 0.203 147 Q C 0.999 177.058 176.000 0.098 0.000 0.932 147 Q CA 0.396 56.227 55.803 0.046 0.000 0.945 147 Q CB 0.805 29.581 28.738 0.065 0.000 1.045 147 Q HN 0.515 nan 8.270 nan 0.000 0.511 148 G N 1.147 110.000 108.800 0.088 0.000 3.532 148 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.196 148 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.196 148 G C -0.286 174.677 174.900 0.106 0.000 2.074 148 G CA -0.654 44.502 45.100 0.094 0.000 1.323 148 G HN 0.125 nan 8.290 nan 0.000 0.439 149 K N 1.935 122.429 120.400 0.157 0.000 2.227 149 K HA 0.487 4.805 4.320 -0.004 0.000 0.280 149 K C 0.206 176.906 176.600 0.166 0.000 1.041 149 K CA -0.560 55.823 56.287 0.160 0.000 0.905 149 K CB 0.968 33.575 32.500 0.178 0.000 1.068 149 K HN 0.308 nan 8.250 nan 0.000 0.470 150 K N 3.343 123.815 120.400 0.121 0.000 2.412 150 K HA 0.054 4.372 4.320 -0.004 0.000 0.281 150 K C -0.954 175.723 176.600 0.128 0.000 1.027 150 K CA -0.307 56.011 56.287 0.051 0.000 0.989 150 K CB 0.681 33.133 32.500 -0.081 0.000 0.935 150 K HN 0.290 nan 8.250 nan 0.000 0.475 151 V N 6.415 126.385 119.914 0.094 0.000 2.333 151 V HA 0.134 4.252 4.120 -0.004 0.000 0.274 151 V C -0.676 175.469 176.094 0.085 0.000 1.028 151 V CA -0.700 61.708 62.300 0.180 0.000 0.851 151 V CB 0.017 31.968 31.823 0.214 0.000 1.000 151 V HN 0.619 nan 8.190 nan 0.000 0.456 152 Y N 5.051 125.404 120.300 0.089 0.000 2.411 152 Y HA 0.385 4.933 4.550 -0.004 0.000 0.333 152 Y C 0.361 176.280 175.900 0.032 0.000 1.186 152 Y CA -0.058 58.072 58.100 0.050 0.000 1.381 152 Y CB 0.641 39.184 38.460 0.138 0.000 1.273 152 Y HN 0.414 nan 8.280 nan 0.000 0.546 153 L N 3.811 125.045 121.223 0.019 0.000 2.349 153 L HA 0.539 4.877 4.340 -0.004 0.000 0.278 153 L C -0.234 176.654 176.870 0.030 0.000 0.996 153 L CA -0.633 54.142 54.840 -0.109 0.000 0.825 153 L CB 1.712 43.375 42.059 -0.660 0.000 1.243 153 L HN 0.722 nan 8.230 nan 0.000 0.412 154 T N 0.178 114.891 114.554 0.265 0.000 2.916 154 T HA 0.924 5.272 4.350 -0.004 0.000 0.292 154 T C -0.654 174.224 174.700 0.296 0.000 1.055 154 T CA -0.763 61.444 62.100 0.179 0.000 1.009 154 T CB 2.553 71.451 68.868 0.048 0.000 1.118 154 T HN 0.661 nan 8.240 nan 0.000 0.497 155 A N 0.320 123.075 122.820 -0.107 0.000 2.539 155 A HA 0.901 5.219 4.320 -0.004 0.000 0.296 155 A C -0.411 177.101 177.584 -0.119 0.000 1.073 155 A CA -0.741 51.239 52.037 -0.095 0.000 0.700 155 A CB 1.411 20.114 19.000 -0.496 0.000 1.296 155 A HN 1.763 nan 8.150 nan 0.000 0.405 156 A N 2.680 125.558 122.820 0.096 0.000 3.204 156 A HA 0.671 4.988 4.320 -0.004 0.000 0.327 156 A C -2.611 174.934 177.584 -0.065 0.000 0.998 156 A CA -1.319 50.827 52.037 0.181 0.000 0.891 156 A CB -0.093 19.171 19.000 0.440 0.000 1.061 156 A HN 0.540 nan 8.150 nan 0.000 0.478 157 P HA 0.143 nan 4.420 nan 0.000 0.274 157 P C -0.582 176.553 177.300 -0.274 0.000 1.246 157 P CA 0.000 62.977 63.100 -0.205 0.000 0.795 157 P CB 0.737 32.329 31.700 -0.181 0.000 1.006 158 Q N 0.264 119.962 119.800 -0.170 0.000 2.368 158 Q HA 0.072 4.410 4.340 -0.004 0.000 0.237 158 Q C 1.581 177.505 176.000 -0.127 0.000 0.987 158 Q CA -0.026 55.655 55.803 -0.204 0.000 0.896 158 Q CB 0.464 29.136 28.738 -0.110 0.000 1.241 158 Q HN 0.649 nan 8.270 nan 0.000 0.485 159 c N -1.379 117.105 118.600 -0.193 0.000 2.432 159 c HA 0.098 4.665 4.570 -0.004 0.000 0.282 159 c C -1.414 172.942 174.090 0.444 0.000 1.388 159 c CA -0.525 55.788 56.329 -0.026 0.000 1.777 159 c CB -1.640 40.743 42.510 -0.211 0.000 1.882 159 c HN 0.463 nan 8.230 nan 0.000 0.520 160 P HA 0.182 nan 4.420 nan 0.000 0.270 160 P C -0.546 176.889 177.300 0.224 0.000 1.242 160 P CA 0.575 63.811 63.100 0.228 0.000 0.768 160 P CB -0.057 31.712 31.700 0.114 0.000 0.820 161 F N 6.765 126.689 119.950 -0.043 0.000 2.408 161 F HA 0.533 5.058 4.527 -0.004 0.000 0.344 161 F C -1.770 173.883 175.800 -0.245 0.000 1.112 161 F CA -2.358 55.425 58.000 -0.363 0.000 1.096 161 F CB 0.660 39.154 39.000 -0.843 0.000 1.129 161 F HN 0.268 nan 8.300 nan 0.000 0.486 162 P HA 0.170 nan 4.420 nan 0.000 0.282 162 P C -1.339 175.661 177.300 -0.500 0.000 1.259 162 P CA -0.515 61.769 63.100 -1.360 0.000 0.826 162 P CB 1.031 31.960 31.700 -1.285 0.000 1.064 163 D N 1.219 121.445 120.400 -0.290 0.000 2.383 163 D HA -0.016 4.622 4.640 -0.004 0.000 0.252 163 D C 1.205 177.446 176.300 -0.098 0.000 1.166 163 D CA -0.080 53.898 54.000 -0.036 0.000 0.879 163 D CB 0.925 41.801 40.800 0.125 0.000 1.164 163 D HN 0.333 nan 8.370 nan 0.000 0.462 164 R N 3.102 123.549 120.500 -0.088 0.000 2.127 164 R HA -0.211 4.127 4.340 -0.004 0.000 0.238 164 R C 0.823 176.919 176.300 -0.340 0.000 1.134 164 R CA 1.611 57.568 56.100 -0.239 0.000 0.975 164 R CB 0.072 30.186 30.300 -0.309 0.000 0.865 164 R HN 0.598 nan 8.270 nan 0.000 0.447 165 Y N -1.365 118.919 120.300 -0.027 0.000 2.522 165 Y HA 0.146 4.694 4.550 -0.004 0.000 0.277 165 Y C 1.597 177.489 175.900 -0.013 0.000 1.104 165 Y CA 0.252 58.354 58.100 0.003 0.000 1.260 165 Y CB 0.459 38.872 38.460 -0.078 0.000 1.151 165 Y HN -0.073 nan 8.280 nan 0.000 0.539 166 L N -0.981 120.283 121.223 0.068 0.000 2.693 166 L HA 0.299 4.637 4.340 -0.004 0.000 0.235 166 L C 2.219 179.057 176.870 -0.053 0.000 1.127 166 L CA 0.329 55.160 54.840 -0.016 0.000 0.914 166 L CB -0.122 41.869 42.059 -0.112 0.000 1.193 166 L HN 0.238 nan 8.230 nan 0.000 0.502 167 G N 0.538 109.303 108.800 -0.059 0.000 2.476 167 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.218 167 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.218 167 G C 1.502 176.350 174.900 -0.086 0.000 1.164 167 G CA 1.637 46.660 45.100 -0.128 0.000 0.768 167 G HN 0.256 nan 8.290 nan 0.000 0.560 168 T N 1.648 116.181 114.554 -0.036 0.000 2.737 168 T HA 0.057 4.404 4.350 -0.004 0.000 0.265 168 T C 2.824 177.544 174.700 0.034 0.000 1.038 168 T CA 1.531 63.629 62.100 -0.003 0.000 1.144 168 T CB -0.423 68.456 68.868 0.018 0.000 0.866 168 T HN 0.386 nan 8.240 nan 0.000 0.434 169 A N 1.360 124.224 122.820 0.073 0.000 1.908 169 A HA 0.005 4.323 4.320 -0.004 0.000 0.218 169 A C 2.279 179.910 177.584 0.078 0.000 1.181 169 A CA 1.227 53.342 52.037 0.130 0.000 0.627 169 A CB -0.885 18.211 19.000 0.160 0.000 0.818 169 A HN 0.486 nan 8.150 nan 0.000 0.445 170 L N -0.621 120.515 121.223 -0.146 0.000 2.201 170 L HA -0.149 4.189 4.340 -0.004 0.000 0.212 170 L C 2.012 178.890 176.870 0.012 0.000 1.105 170 L CA 1.127 55.861 54.840 -0.175 0.000 0.775 170 L CB -0.560 41.394 42.059 -0.176 0.000 0.913 170 L HN 0.498 nan 8.230 nan 0.000 0.440 171 N N -0.787 117.921 118.700 0.013 0.000 2.512 171 N HA -0.134 4.603 4.740 -0.004 0.000 0.183 171 N C 1.741 177.273 175.510 0.037 0.000 1.073 171 N CA 1.201 54.264 53.050 0.021 0.000 0.911 171 N CB 0.131 38.616 38.487 -0.003 0.000 0.964 171 N HN 0.424 nan 8.380 nan 0.000 0.447 172 T N -2.618 111.975 114.554 0.065 0.000 2.915 172 T HA 0.037 4.384 4.350 -0.004 0.000 0.269 172 T C 1.662 176.385 174.700 0.038 0.000 1.071 172 T CA 0.985 63.114 62.100 0.047 0.000 1.132 172 T CB -0.196 68.704 68.868 0.055 0.000 0.878 172 T HN 0.253 nan 8.240 nan 0.000 0.479 173 G N 1.028 109.874 108.800 0.077 0.000 2.148 173 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.254 173 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.254 173 G C 0.595 175.505 174.900 0.016 0.000 0.981 173 G CA 0.405 45.535 45.100 0.050 0.000 0.670 173 G HN 0.579 nan 8.290 nan 0.000 0.528 174 L N -1.014 120.213 121.223 0.006 0.000 2.529 174 L HA 0.384 4.722 4.340 -0.004 0.000 0.223 174 L C 0.887 177.576 176.870 -0.302 0.000 1.113 174 L CA -0.178 54.559 54.840 -0.170 0.000 0.861 174 L CB -0.004 41.891 42.059 -0.273 0.000 1.012 174 L HN 0.173 nan 8.230 nan 0.000 0.461 175 F N 0.588 120.440 119.950 -0.164 0.000 2.427 175 F HA 0.065 4.590 4.527 -0.004 0.000 0.352 175 F C 1.483 177.149 175.800 -0.224 0.000 1.100 175 F CA -0.210 57.670 58.000 -0.200 0.000 1.191 175 F CB 0.561 39.432 39.000 -0.214 0.000 1.128 175 F HN -0.051 nan 8.300 nan 0.000 0.533 176 D N 1.806 122.090 120.400 -0.194 0.000 2.149 176 D HA -0.107 4.530 4.640 -0.004 0.000 0.206 176 D C -0.364 175.619 176.300 -0.529 0.000 0.967 176 D CA 1.617 55.353 54.000 -0.441 0.000 0.848 176 D CB 0.120 40.542 40.800 -0.630 0.000 0.998 176 D HN 0.299 nan 8.370 nan 0.000 0.474 177 Y N -0.189 120.035 120.300 -0.127 0.000 2.442 177 Y HA 0.441 4.989 4.550 -0.004 0.000 0.344 177 Y C -0.334 175.147 175.900 -0.697 0.000 0.976 177 Y CA -1.027 56.838 58.100 -0.390 0.000 1.040 177 Y CB 2.249 40.224 38.460 -0.809 0.000 1.228 177 Y HN -0.391 nan 8.280 nan 0.000 0.451 178 V N 2.556 122.264 119.914 -0.344 0.000 2.409 178 V HA 0.274 4.392 4.120 -0.004 0.000 0.290 178 V C -1.519 174.426 176.094 -0.249 0.000 1.017 178 V CA -1.161 60.873 62.300 -0.444 0.000 0.841 178 V CB 0.531 32.221 31.823 -0.222 0.000 1.003 178 V HN 0.741 nan 8.190 nan 0.000 0.426 179 W N 4.761 126.075 121.300 0.024 0.000 2.295 179 W HA 0.698 5.355 4.660 -0.004 0.000 0.333 179 W C -0.441 176.048 176.519 -0.049 0.000 0.990 179 W CA -1.244 56.154 57.345 0.089 0.000 1.453 179 W CB 0.102 29.606 29.460 0.073 0.000 1.263 179 W HN 0.257 nan 8.180 nan 0.000 0.380 180 V N 4.164 124.060 119.914 -0.030 0.000 2.572 180 V HA 0.010 4.128 4.120 -0.004 0.000 0.291 180 V C 0.616 176.481 176.094 -0.383 0.000 1.039 180 V CA -0.416 61.566 62.300 -0.529 0.000 1.055 180 V CB 0.558 31.683 31.823 -1.163 0.000 0.969 180 V HN 0.501 nan 8.190 nan 0.000 0.482 181 Q N 4.329 123.867 119.800 -0.437 0.000 2.389 181 Q HA 0.297 4.634 4.340 -0.004 0.000 0.244 181 Q C -0.733 174.995 176.000 -0.454 0.000 1.056 181 Q CA -0.054 55.532 55.803 -0.363 0.000 0.908 181 Q CB 0.368 28.692 28.738 -0.691 0.000 1.273 181 Q HN 0.700 nan 8.270 nan 0.000 0.471 182 F N 3.960 124.014 119.950 0.174 0.000 2.833 182 F HA 0.198 4.722 4.527 -0.004 0.000 0.327 182 F C -0.290 175.719 175.800 0.349 0.000 1.184 182 F CA -0.531 57.604 58.000 0.224 0.000 1.328 182 F CB -0.386 38.776 39.000 0.269 0.000 1.440 182 F HN 0.360 nan 8.300 nan 0.000 0.569 183 F N -3.194 116.850 119.950 0.157 0.000 2.711 183 F HA 0.471 4.996 4.527 -0.004 0.000 0.313 183 F C 0.238 176.069 175.800 0.052 0.000 1.141 183 F CA -2.118 55.953 58.000 0.119 0.000 0.941 183 F CB 0.553 39.616 39.000 0.106 0.000 1.349 183 F HN -0.153 nan 8.300 nan 0.000 0.464 184 N N 0.729 119.542 118.700 0.188 0.000 2.714 184 N HA -0.229 4.509 4.740 -0.004 0.000 0.250 184 N C -1.211 174.299 175.510 -0.001 0.000 1.117 184 N CA 0.950 54.033 53.050 0.056 0.000 0.719 184 N CB -1.201 37.269 38.487 -0.029 0.000 1.081 184 N HN 0.751 nan 8.380 nan 0.000 0.557 185 N N -0.844 117.882 118.700 0.044 0.000 2.701 185 N HA 0.154 4.891 4.740 -0.004 0.000 0.258 185 N C -2.103 173.464 175.510 0.095 0.000 1.262 185 N CA -0.768 52.310 53.050 0.047 0.000 0.780 185 N CB 2.045 40.545 38.487 0.022 0.000 1.380 185 N HN -0.150 nan 8.380 nan 0.000 0.548 186 P HA -0.150 nan 4.420 nan 0.000 0.217 186 P C -1.094 176.261 177.300 0.092 0.000 1.158 186 P CA 1.545 64.693 63.100 0.080 0.000 0.887 186 P CB -0.438 31.295 31.700 0.056 0.000 0.792 187 P HA -0.071 nan 4.420 nan 0.000 0.222 187 P C 0.432 177.823 177.300 0.150 0.000 1.147 187 P CA 1.410 64.572 63.100 0.104 0.000 0.790 187 P CB -0.438 31.317 31.700 0.091 0.000 0.780 188 c N -2.044 116.674 118.600 0.197 0.000 3.226 188 c HA 0.440 5.008 4.570 -0.004 0.000 0.258 188 c C 0.796 175.112 174.090 0.377 0.000 1.688 188 c CA -0.783 55.725 56.329 0.298 0.000 1.774 188 c CB -1.347 41.386 42.510 0.373 0.000 3.167 188 c HN 0.250 nan 8.230 nan 0.000 0.509 189 Q N -0.087 119.883 119.800 0.283 0.000 2.385 189 Q HA 0.568 4.905 4.340 -0.004 0.000 0.262 189 Q C -1.066 175.089 176.000 0.257 0.000 1.050 189 Q CA -0.753 55.240 55.803 0.317 0.000 0.903 189 Q CB 1.135 30.045 28.738 0.286 0.000 1.325 189 Q HN 0.419 nan 8.270 nan 0.000 0.485 190 Y N 0.459 120.842 120.300 0.138 0.000 2.309 190 Y HA 0.378 4.926 4.550 -0.004 0.000 0.327 190 Y C -1.061 174.886 175.900 0.080 0.000 1.172 190 Y CA 0.135 58.283 58.100 0.080 0.000 1.280 190 Y CB 1.326 39.812 38.460 0.043 0.000 1.234 190 Y HN 0.624 nan 8.280 nan 0.000 0.512 191 S N 3.231 118.488 115.700 -0.739 0.000 2.538 191 S HA 0.295 4.763 4.470 -0.004 0.000 0.288 191 S C -0.940 173.111 174.600 -0.913 0.000 1.108 191 S CA -0.976 56.873 58.200 -0.585 0.000 0.971 191 S CB 1.393 64.449 63.200 -0.239 0.000 1.041 191 S HN 0.734 nan 8.310 nan 0.000 0.483 192 S N 1.987 117.348 115.700 -0.565 0.000 3.116 192 S HA 0.222 4.690 4.470 -0.004 0.000 0.367 192 S C 1.496 175.971 174.600 -0.209 0.000 1.202 192 S CA 1.129 59.151 58.200 -0.298 0.000 1.018 192 S CB -0.412 62.744 63.200 -0.073 0.000 0.726 192 S HN 1.432 nan 8.310 nan 0.000 0.506 193 G N 2.866 111.622 108.800 -0.074 0.000 2.189 193 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.267 193 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.267 193 G C -0.062 174.829 174.900 -0.014 0.000 0.975 193 G CA 0.370 45.472 45.100 0.004 0.000 0.644 193 G HN 0.804 nan 8.290 nan 0.000 0.537 194 N N 0.077 118.707 118.700 -0.117 0.000 2.531 194 N HA 0.550 5.287 4.740 -0.004 0.000 0.268 194 N C 0.893 176.417 175.510 0.024 0.000 1.023 194 N CA -0.498 52.521 53.050 -0.053 0.000 0.896 194 N CB 0.717 39.156 38.487 -0.080 0.000 1.233 194 N HN 0.532 nan 8.380 nan 0.000 0.512 195 I N -0.337 120.309 120.570 0.127 0.000 4.018 195 I HA 0.338 4.506 4.170 -0.004 0.000 0.337 195 I C 0.569 176.746 176.117 0.100 0.000 1.327 195 I CA -0.333 61.075 61.300 0.180 0.000 1.100 195 I CB 0.075 38.161 38.000 0.142 0.000 1.025 195 I HN 0.187 nan 8.210 nan 0.000 0.396 196 N N 2.942 121.686 118.700 0.074 0.000 2.043 196 N HA -0.172 4.566 4.740 -0.004 0.000 0.193 196 N C 1.338 176.900 175.510 0.088 0.000 1.037 196 N CA 1.677 54.766 53.050 0.066 0.000 0.851 196 N CB -0.480 38.036 38.487 0.050 0.000 1.027 196 N HN 0.481 nan 8.380 nan 0.000 0.422 197 N N 1.491 120.248 118.700 0.096 0.000 2.104 197 N HA -0.115 4.622 4.740 -0.004 0.000 0.190 197 N C 1.909 177.526 175.510 0.180 0.000 1.024 197 N CA 0.450 53.577 53.050 0.129 0.000 0.853 197 N CB -0.351 38.209 38.487 0.121 0.000 1.008 197 N HN 0.345 nan 8.380 nan 0.000 0.424 198 I N 0.539 121.207 120.570 0.163 0.000 2.286 198 I HA -0.156 4.012 4.170 -0.004 0.000 0.245 198 I C 1.566 177.735 176.117 0.087 0.000 1.104 198 I CA 0.800 62.179 61.300 0.133 0.000 1.397 198 I CB 0.106 38.133 38.000 0.046 0.000 1.072 198 I HN -0.066 nan 8.210 nan 0.000 0.417 199 I N 1.167 121.784 120.570 0.079 0.000 2.252 199 I HA -0.266 3.901 4.170 -0.004 0.000 0.245 199 I C 2.257 178.494 176.117 0.199 0.000 1.102 199 I CA 1.475 62.837 61.300 0.103 0.000 1.385 199 I CB -1.985 36.047 38.000 0.054 0.000 1.064 199 I HN 0.386 nan 8.210 nan 0.000 0.414 200 N N 0.585 119.383 118.700 0.164 0.000 2.120 200 N HA -0.194 4.544 4.740 -0.004 0.000 0.188 200 N C 2.063 177.694 175.510 0.202 0.000 1.024 200 N CA 1.800 54.942 53.050 0.152 0.000 0.852 200 N CB -0.035 38.522 38.487 0.117 0.000 1.003 200 N HN 0.159 nan 8.380 nan 0.000 0.424 201 S N -0.668 115.214 115.700 0.304 0.000 2.368 201 S HA -0.126 4.342 4.470 -0.004 0.000 0.224 201 S C 1.653 176.613 174.600 0.599 0.000 1.029 201 S CA 1.060 59.535 58.200 0.458 0.000 0.988 201 S CB -0.754 62.846 63.200 0.668 0.000 0.838 201 S HN 0.606 nan 8.310 nan 0.000 0.462 202 W N 2.539 124.054 121.300 0.358 0.000 2.338 202 W HA -0.164 4.494 4.660 -0.004 0.000 0.304 202 W C 1.493 178.160 176.519 0.245 0.000 1.212 202 W CA 1.598 59.134 57.345 0.319 0.000 1.264 202 W CB -0.825 28.660 29.460 0.042 0.000 1.142 202 W HN 0.375 nan 8.180 nan 0.000 0.512 203 N N 0.831 119.663 118.700 0.220 0.000 2.309 203 N HA -0.174 4.564 4.740 -0.004 0.000 0.182 203 N C 1.702 177.156 175.510 -0.093 0.000 1.018 203 N CA 1.493 54.570 53.050 0.046 0.000 0.876 203 N CB -0.547 38.003 38.487 0.104 0.000 0.972 203 N HN 0.161 nan 8.380 nan 0.000 0.434 204 R N -0.015 120.421 120.500 -0.106 0.000 2.073 204 R HA -0.020 4.318 4.340 -0.004 0.000 0.229 204 R C 1.842 177.793 176.300 -0.582 0.000 1.120 204 R CA 1.164 57.039 56.100 -0.375 0.000 0.967 204 R CB -0.555 29.490 30.300 -0.425 0.000 0.862 204 R HN 0.221 nan 8.270 nan 0.000 0.436 205 W N 0.117 121.206 121.300 -0.351 0.000 2.379 205 W HA -0.102 4.556 4.660 -0.004 0.000 0.307 205 W C 2.260 178.573 176.519 -0.344 0.000 1.200 205 W CA 1.978 59.136 57.345 -0.311 0.000 1.297 205 W CB -0.616 28.765 29.460 -0.133 0.000 1.140 205 W HN 0.217 nan 8.180 nan 0.000 0.507 206 T N -3.537 110.874 114.554 -0.238 0.000 3.051 206 T HA -0.114 4.234 4.350 -0.004 0.000 0.269 206 T C 1.369 175.972 174.700 -0.161 0.000 1.127 206 T CA 1.551 63.480 62.100 -0.285 0.000 1.107 206 T CB -0.672 67.908 68.868 -0.479 0.000 0.898 206 T HN 0.200 nan 8.240 nan 0.000 0.517 207 T N -2.568 111.878 114.554 -0.180 0.000 3.010 207 T HA 0.333 4.681 4.350 -0.004 0.000 0.257 207 T C 1.767 176.367 174.700 -0.167 0.000 1.020 207 T CA -0.010 62.003 62.100 -0.144 0.000 0.938 207 T CB 0.070 68.857 68.868 -0.134 0.000 1.049 207 T HN 0.277 nan 8.240 nan 0.000 0.522 208 S N 1.270 116.823 115.700 -0.245 0.000 2.506 208 S HA 0.448 4.915 4.470 -0.004 0.000 0.219 208 S C 0.652 175.229 174.600 -0.039 0.000 1.031 208 S CA -0.480 57.580 58.200 -0.233 0.000 0.911 208 S CB 0.017 62.815 63.200 -0.670 0.000 0.812 208 S HN 0.773 nan 8.310 nan 0.000 0.497 209 I N -0.033 120.542 120.570 0.009 0.000 2.603 209 I HA 0.637 4.805 4.170 -0.004 0.000 0.300 209 I C -0.829 175.317 176.117 0.048 0.000 1.017 209 I CA -1.017 60.332 61.300 0.082 0.000 1.098 209 I CB 1.457 39.569 38.000 0.187 0.000 1.279 209 I HN -0.205 nan 8.210 nan 0.000 0.437 210 N N 4.581 123.308 118.700 0.045 0.000 2.558 210 N HA 0.676 5.414 4.740 -0.004 0.000 0.233 210 N C -1.025 174.510 175.510 0.041 0.000 1.038 210 N CA -0.104 52.965 53.050 0.032 0.000 0.934 210 N CB 0.877 39.377 38.487 0.022 0.000 1.175 210 N HN 0.929 nan 8.380 nan 0.000 0.512 211 A N 1.454 124.297 122.820 0.038 0.000 2.532 211 A HA 0.710 5.028 4.320 -0.004 0.000 0.290 211 A C 1.125 178.722 177.584 0.021 0.000 1.143 211 A CA -0.424 51.634 52.037 0.035 0.000 0.728 211 A CB 0.695 19.722 19.000 0.044 0.000 1.317 211 A HN 0.513 nan 8.150 nan 0.000 0.414 212 G N 0.005 108.800 108.800 -0.009 0.000 2.524 212 G HA2 0.170 4.127 3.960 -0.004 0.000 0.215 212 G HA3 0.170 4.127 3.960 -0.004 0.000 0.215 212 G C 0.416 175.373 174.900 0.096 0.000 1.239 212 G CA 0.961 46.065 45.100 0.007 0.000 0.798 212 G HN 0.574 nan 8.290 nan 0.000 0.557 213 K N -0.559 119.951 120.400 0.183 0.000 2.508 213 K HA 0.573 4.891 4.320 -0.004 0.000 0.260 213 K C -1.301 175.455 176.600 0.259 0.000 0.949 213 K CA -0.575 55.843 56.287 0.219 0.000 0.834 213 K CB 2.553 35.233 32.500 0.301 0.000 1.365 213 K HN 0.139 nan 8.250 nan 0.000 0.437 214 I N 2.064 122.721 120.570 0.144 0.000 2.433 214 I HA 0.417 4.585 4.170 -0.004 0.000 0.292 214 I C -0.733 175.590 176.117 0.344 0.000 1.001 214 I CA -0.853 60.577 61.300 0.217 0.000 1.119 214 I CB 0.908 38.886 38.000 -0.037 0.000 1.289 214 I HN 0.283 nan 8.210 nan 0.000 0.438 215 F N 5.127 125.271 119.950 0.324 0.000 2.507 215 F HA 0.446 4.970 4.527 -0.004 0.000 0.327 215 F C -0.139 176.043 175.800 0.637 0.000 1.068 215 F CA -1.023 57.246 58.000 0.448 0.000 0.965 215 F CB 1.480 40.754 39.000 0.455 0.000 1.192 215 F HN 0.195 nan 8.300 nan 0.000 0.476 216 L N 2.556 124.218 121.223 0.732 0.000 2.295 216 L HA 0.573 4.910 4.340 -0.004 0.000 0.288 216 L C 0.250 177.491 176.870 0.618 0.000 1.079 216 L CA 0.064 55.301 54.840 0.662 0.000 0.830 216 L CB -0.138 42.048 42.059 0.213 0.000 1.200 216 L HN 0.646 nan 8.230 nan 0.000 0.438 217 G N 6.429 115.660 108.800 0.719 0.000 2.339 217 G HA2 0.551 4.508 3.960 -0.004 0.000 0.287 217 G HA3 0.551 4.508 3.960 -0.004 0.000 0.287 217 G C -0.850 174.427 174.900 0.628 0.000 1.163 217 G CA -0.401 45.058 45.100 0.598 0.000 0.872 217 G HN 0.588 nan 8.290 nan 0.000 0.464 218 L N 2.642 124.081 121.223 0.360 0.000 2.409 218 L HA 0.458 4.796 4.340 -0.004 0.000 0.255 218 L C -2.562 174.077 176.870 -0.386 0.000 1.027 218 L CA -2.348 52.528 54.840 0.060 0.000 0.834 218 L CB 3.174 45.260 42.059 0.045 0.000 1.426 218 L HN 0.283 nan 8.230 nan 0.000 0.411 219 P HA 0.204 nan 4.420 nan 0.000 0.285 219 P C -0.263 176.824 177.300 -0.354 0.000 1.259 219 P CA -0.311 62.471 63.100 -0.530 0.000 0.794 219 P CB 1.428 32.867 31.700 -0.435 0.000 0.940 220 A N 2.574 125.235 122.820 -0.265 0.000 2.167 220 A HA 0.424 4.742 4.320 -0.004 0.000 0.214 220 A C 0.860 178.351 177.584 -0.154 0.000 1.151 220 A CA 1.337 53.195 52.037 -0.298 0.000 0.735 220 A CB -0.525 18.451 19.000 -0.041 0.000 0.802 220 A HN 0.613 nan 8.150 nan 0.000 0.467 221 A N -2.046 120.676 122.820 -0.165 0.000 2.612 221 A HA 0.626 4.944 4.320 -0.004 0.000 0.293 221 A C -2.526 174.709 177.584 -0.582 0.000 1.075 221 A CA -0.939 50.887 52.037 -0.352 0.000 0.680 221 A CB 0.104 19.008 19.000 -0.160 0.000 1.279 221 A HN -0.091 nan 8.150 nan 0.000 0.411 222 P HA -0.119 nan 4.420 nan 0.000 0.218 222 P C 0.643 177.762 177.300 -0.302 0.000 1.148 222 P CA 1.615 64.379 63.100 -0.560 0.000 0.822 222 P CB 0.299 31.707 31.700 -0.487 0.000 0.784 223 E N -1.004 119.004 120.200 -0.321 0.000 2.435 223 E HA 0.081 4.428 4.350 -0.004 0.000 0.195 223 E C 1.890 178.158 176.600 -0.555 0.000 1.029 223 E CA 0.515 56.744 56.400 -0.284 0.000 0.865 223 E CB -0.695 28.943 29.700 -0.104 0.000 0.833 223 E HN 0.150 nan 8.360 nan 0.000 0.510 224 A N 0.353 122.725 122.820 -0.747 0.000 2.119 224 A HA 0.412 4.730 4.320 -0.004 0.000 0.217 224 A C 1.058 178.535 177.584 -0.179 0.000 1.153 224 A CA 1.027 52.625 52.037 -0.732 0.000 0.692 224 A CB 0.078 18.782 19.000 -0.493 0.000 0.799 224 A HN 0.220 nan 8.150 nan 0.000 0.458 225 A N -3.054 119.685 122.820 -0.135 0.000 2.602 225 A HA 0.577 4.895 4.320 -0.004 0.000 0.290 225 A C 1.000 178.602 177.584 0.031 0.000 1.114 225 A CA 0.102 52.150 52.037 0.019 0.000 0.683 225 A CB -0.108 18.956 19.000 0.107 0.000 1.281 225 A HN 0.593 nan 8.150 nan 0.000 0.416 226 G N -0.295 108.550 108.800 0.074 0.000 2.421 226 G HA2 0.361 4.318 3.960 -0.004 0.000 0.217 226 G HA3 0.361 4.318 3.960 -0.004 0.000 0.217 226 G C 0.593 175.539 174.900 0.075 0.000 1.143 226 G CA 1.587 46.722 45.100 0.058 0.000 0.784 226 G HN 2.024 nan 8.290 nan 0.000 0.541 227 S N -4.030 111.743 115.700 0.122 0.000 2.595 227 S HA 0.524 4.992 4.470 -0.004 0.000 0.270 227 S C 0.260 174.992 174.600 0.219 0.000 1.145 227 S CA 0.302 58.588 58.200 0.144 0.000 0.825 227 S CB 1.290 64.558 63.200 0.114 0.000 1.107 227 S HN 1.658 nan 8.310 nan 0.000 0.461 228 G N -0.264 108.678 108.800 0.236 0.000 2.184 228 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.206 228 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.206 228 G C -0.223 174.850 174.900 0.288 0.000 0.995 228 G CA -0.057 45.223 45.100 0.299 0.000 0.651 228 G HN 1.533 nan 8.290 nan 0.000 0.511 229 Y N 1.470 121.843 120.300 0.122 0.000 2.610 229 Y HA 0.427 4.974 4.550 -0.004 0.000 0.332 229 Y C 0.265 176.247 175.900 0.136 0.000 1.201 229 Y CA 0.179 58.309 58.100 0.049 0.000 1.465 229 Y CB 0.927 39.390 38.460 0.006 0.000 1.283 229 Y HN 0.191 nan 8.280 nan 0.000 0.563 230 V N 9.169 128.642 119.914 -0.736 0.000 2.378 230 V HA 0.316 4.434 4.120 -0.004 0.000 0.288 230 V C -2.225 173.392 176.094 -0.794 0.000 1.016 230 V CA -2.214 59.685 62.300 -0.668 0.000 0.840 230 V CB 1.374 32.896 31.823 -0.503 0.000 0.994 230 V HN 0.737 nan 8.190 nan 0.000 0.431 231 P HA 0.120 nan 4.420 nan 0.000 0.266 231 P C -2.040 175.157 177.300 -0.171 0.000 1.195 231 P CA -0.854 62.123 63.100 -0.204 0.000 0.768 231 P CB 0.267 31.951 31.700 -0.028 0.000 0.838 232 P HA -0.249 nan 4.420 nan 0.000 0.216 232 P C 1.125 178.304 177.300 -0.202 0.000 1.154 232 P CA 1.649 64.577 63.100 -0.287 0.000 0.865 232 P CB -0.240 31.268 31.700 -0.321 0.000 0.789 233 D N -0.829 119.492 120.400 -0.132 0.000 2.144 233 D HA -0.106 4.531 4.640 -0.004 0.000 0.199 233 D C 1.769 177.996 176.300 -0.121 0.000 0.984 233 D CA 1.182 55.118 54.000 -0.106 0.000 0.834 233 D CB -1.056 39.707 40.800 -0.062 0.000 0.955 233 D HN 0.067 nan 8.370 nan 0.000 0.465 234 V N 0.891 120.713 119.914 -0.153 0.000 2.358 234 V HA -0.190 3.928 4.120 -0.004 0.000 0.246 234 V C 2.660 178.620 176.094 -0.222 0.000 1.047 234 V CA 1.119 63.304 62.300 -0.192 0.000 1.035 234 V CB -0.655 30.979 31.823 -0.315 0.000 0.658 234 V HN 0.126 nan 8.190 nan 0.000 0.452 235 L N 0.089 121.168 121.223 -0.241 0.000 2.012 235 L HA -0.148 4.189 4.340 -0.004 0.000 0.210 235 L C 2.189 178.954 176.870 -0.174 0.000 1.073 235 L CA 2.003 56.718 54.840 -0.209 0.000 0.748 235 L CB -0.469 41.494 42.059 -0.160 0.000 0.891 235 L HN 0.207 nan 8.230 nan 0.000 0.431 236 I N -0.827 119.647 120.570 -0.160 0.000 2.252 236 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 236 I C 2.329 178.374 176.117 -0.120 0.000 1.102 236 I CA 1.552 62.771 61.300 -0.135 0.000 1.385 236 I CB -0.397 37.528 38.000 -0.126 0.000 1.064 236 I HN 0.478 nan 8.210 nan 0.000 0.414 237 S N -0.149 115.485 115.700 -0.110 0.000 2.503 237 S HA 0.123 4.590 4.470 -0.004 0.000 0.217 237 S C 1.871 176.418 174.600 -0.088 0.000 0.999 237 S CA -0.089 58.058 58.200 -0.089 0.000 0.914 237 S CB 0.135 63.293 63.200 -0.069 0.000 0.782 237 S HN 0.379 nan 8.310 nan 0.000 0.520 238 R N -0.293 120.144 120.500 -0.106 0.000 2.350 238 R HA 0.500 4.837 4.340 -0.004 0.000 0.199 238 R C 1.751 177.977 176.300 -0.124 0.000 0.876 238 R CA 0.392 56.435 56.100 -0.095 0.000 1.062 238 R CB 0.022 30.282 30.300 -0.068 0.000 1.263 238 R HN 0.326 nan 8.270 nan 0.000 0.641 239 I N 0.676 121.145 120.570 -0.167 0.000 2.556 239 I HA -0.091 4.076 4.170 -0.004 0.000 0.251 239 I C 2.012 177.964 176.117 -0.275 0.000 1.105 239 I CA 0.754 61.925 61.300 -0.216 0.000 1.436 239 I CB -0.021 37.835 38.000 -0.240 0.000 1.139 239 I HN 0.039 nan 8.210 nan 0.000 0.438 240 L N 1.106 122.176 121.223 -0.256 0.000 2.042 240 L HA -0.141 4.196 4.340 -0.004 0.000 0.210 240 L C -0.344 176.344 176.870 -0.304 0.000 1.076 240 L CA 1.718 56.375 54.840 -0.305 0.000 0.749 240 L CB -1.851 40.072 42.059 -0.226 0.000 0.893 240 L HN 0.164 nan 8.230 nan 0.000 0.432 241 P HA -0.164 nan 4.420 nan 0.000 0.219 241 P C 1.297 178.493 177.300 -0.173 0.000 1.146 241 P CA 1.184 64.181 63.100 -0.171 0.000 0.808 241 P CB 0.093 31.720 31.700 -0.121 0.000 0.779 242 E N -0.538 119.545 120.200 -0.194 0.000 2.057 242 E HA -0.021 4.327 4.350 -0.004 0.000 0.190 242 E C 2.075 178.552 176.600 -0.204 0.000 0.969 242 E CA 0.825 57.129 56.400 -0.160 0.000 0.812 242 E CB -0.759 28.860 29.700 -0.135 0.000 0.777 242 E HN 0.354 nan 8.360 nan 0.000 0.455 243 I N -1.056 119.274 120.570 -0.400 0.000 2.676 243 I HA -0.076 4.091 4.170 -0.004 0.000 0.259 243 I C 1.722 177.583 176.117 -0.426 0.000 1.194 243 I CA 1.064 62.020 61.300 -0.574 0.000 1.473 243 I CB -0.212 36.979 38.000 -1.348 0.000 1.096 243 I HN -0.156 nan 8.210 nan 0.000 0.443 244 K N 1.547 121.592 120.400 -0.592 0.000 2.504 244 K HA 0.003 4.320 4.320 -0.004 0.000 0.195 244 K C 1.734 178.205 176.600 -0.214 0.000 1.036 244 K CA 0.620 56.487 56.287 -0.700 0.000 0.984 244 K CB 0.004 32.106 32.500 -0.664 0.000 0.788 244 K HN 0.441 nan 8.250 nan 0.000 0.488 245 K N 0.627 120.968 120.400 -0.098 0.000 2.296 245 K HA -0.006 4.312 4.320 -0.004 0.000 0.200 245 K C 0.971 177.621 176.600 0.083 0.000 1.048 245 K CA 0.177 56.463 56.287 -0.001 0.000 0.966 245 K CB 0.189 32.689 32.500 0.001 0.000 0.754 245 K HN -0.078 nan 8.250 nan 0.000 0.466 246 S N 2.012 117.816 115.700 0.172 0.000 2.531 246 S HA 0.082 4.550 4.470 -0.004 0.000 0.279 246 S C -1.509 173.222 174.600 0.219 0.000 1.305 246 S CA -1.539 56.799 58.200 0.231 0.000 1.058 246 S CB 0.815 64.250 63.200 0.392 0.000 0.899 246 S HN 0.026 nan 8.310 nan 0.000 0.493 247 P HA -0.008 nan 4.420 nan 0.000 0.230 247 P C 0.361 177.749 177.300 0.146 0.000 1.158 247 P CA 0.843 64.023 63.100 0.133 0.000 0.769 247 P CB 0.139 31.892 31.700 0.089 0.000 0.807 248 K N -1.403 119.092 120.400 0.159 0.000 2.393 248 K HA 0.012 4.330 4.320 -0.004 0.000 0.193 248 K C 0.561 177.269 176.600 0.181 0.000 1.026 248 K CA -0.419 55.944 56.287 0.128 0.000 1.064 248 K CB -0.212 32.320 32.500 0.053 0.000 0.833 248 K HN 0.096 nan 8.250 nan 0.000 0.521 249 Y N 0.887 121.299 120.300 0.186 0.000 2.721 249 Y HA -0.011 4.536 4.550 -0.004 0.000 0.329 249 Y C 1.107 177.001 175.900 -0.010 0.000 1.211 249 Y CA 0.262 58.501 58.100 0.230 0.000 1.512 249 Y CB 0.794 39.382 38.460 0.212 0.000 1.249 249 Y HN 0.046 nan 8.280 nan 0.000 0.549 250 G N 2.637 110.881 108.800 -0.926 0.000 2.748 250 G HA2 0.475 4.433 3.960 -0.004 0.000 0.204 250 G HA3 0.475 4.433 3.960 -0.004 0.000 0.204 250 G C 0.389 174.313 174.900 -1.628 0.000 1.095 250 G CA 0.357 44.695 45.100 -1.270 0.000 0.775 250 G HN 1.322 nan 8.290 nan 0.000 0.531 251 G N -1.243 106.490 108.800 -1.778 0.000 2.347 251 G HA2 0.329 4.287 3.960 -0.004 0.000 0.224 251 G HA3 0.329 4.287 3.960 -0.004 0.000 0.224 251 G C -1.799 173.080 174.900 -0.035 0.000 1.318 251 G CA 0.018 44.663 45.100 -0.757 0.000 1.016 251 G HN 0.671 nan 8.290 nan 0.000 0.469 252 V N 1.578 121.698 119.914 0.343 0.000 2.823 252 V HA 0.812 4.929 4.120 -0.004 0.000 0.312 252 V C 0.001 176.362 176.094 0.446 0.000 1.072 252 V CA -0.712 61.837 62.300 0.415 0.000 0.937 252 V CB 1.856 33.864 31.823 0.308 0.000 1.013 252 V HN 0.917 nan 8.190 nan 0.000 0.430 253 M N 5.258 125.097 119.600 0.398 0.000 2.456 253 M HA 0.681 5.158 4.480 -0.004 0.000 0.324 253 M C -2.071 174.370 176.300 0.235 0.000 1.124 253 M CA -0.503 54.930 55.300 0.222 0.000 0.959 253 M CB 1.622 34.340 32.600 0.198 0.000 1.692 253 M HN 0.581 nan 8.290 nan 0.000 0.444 254 L N 4.051 125.377 121.223 0.172 0.000 2.408 254 L HA 0.545 4.883 4.340 -0.004 0.000 0.268 254 L C -1.440 175.544 176.870 0.190 0.000 0.986 254 L CA -0.624 54.304 54.840 0.148 0.000 0.820 254 L CB 2.578 44.712 42.059 0.125 0.000 1.303 254 L HN 0.731 nan 8.230 nan 0.000 0.411 255 W N 4.386 125.660 121.300 -0.044 0.000 2.362 255 W HA 0.596 5.254 4.660 -0.003 0.000 0.316 255 W C -0.742 175.778 176.519 0.003 0.000 1.024 255 W CA -0.312 57.024 57.345 -0.016 0.000 1.270 255 W CB 1.819 31.238 29.460 -0.068 0.000 1.273 255 W HN 0.699 nan 8.180 nan 0.000 0.424 256 S N 3.628 119.153 115.700 -0.293 0.000 2.819 256 S HA 0.341 4.808 4.470 -0.004 0.000 0.299 256 S C 0.756 175.230 174.600 -0.210 0.000 1.192 256 S CA -0.634 57.270 58.200 -0.492 0.000 0.847 256 S CB 2.199 64.631 63.200 -1.280 0.000 1.224 256 S HN 0.315 nan 8.310 nan 0.000 0.537 257 K N 0.463 120.731 120.400 -0.219 0.000 2.020 257 K HA -0.081 4.236 4.320 -0.004 0.000 0.212 257 K C 1.795 178.372 176.600 -0.038 0.000 1.050 257 K CA 2.195 58.431 56.287 -0.085 0.000 0.929 257 K CB -1.181 31.324 32.500 0.008 0.000 0.714 257 K HN 0.548 nan 8.250 nan 0.000 0.443 258 F N 0.208 120.002 119.950 -0.261 0.000 2.063 258 F HA -0.260 4.264 4.527 -0.004 0.000 0.298 258 F C 1.687 177.283 175.800 -0.339 0.000 1.109 258 F CA 1.908 59.699 58.000 -0.348 0.000 1.212 258 F CB -0.710 37.943 39.000 -0.578 0.000 0.973 258 F HN 0.145 nan 8.300 nan 0.000 0.480 259 Y N -0.127 120.036 120.300 -0.229 0.000 2.373 259 Y HA -0.096 4.452 4.550 -0.004 0.000 0.293 259 Y C 2.306 178.096 175.900 -0.184 0.000 1.129 259 Y CA 1.315 59.245 58.100 -0.282 0.000 1.226 259 Y CB -0.953 37.431 38.460 -0.126 0.000 1.000 259 Y HN 0.148 nan 8.280 nan 0.000 0.549 260 D N 0.066 120.479 120.400 0.022 0.000 2.144 260 D HA -0.162 4.476 4.640 -0.004 0.000 0.200 260 D C 1.494 177.823 176.300 0.049 0.000 0.978 260 D CA 1.489 55.546 54.000 0.094 0.000 0.833 260 D CB -0.067 40.827 40.800 0.158 0.000 0.961 260 D HN 0.193 nan 8.370 nan 0.000 0.470 261 D N 0.101 120.477 120.400 -0.041 0.000 2.097 261 D HA -0.111 4.527 4.640 -0.004 0.000 0.195 261 D C 2.039 178.275 176.300 -0.107 0.000 0.989 261 D CA 0.878 54.839 54.000 -0.064 0.000 0.827 261 D CB -0.107 40.631 40.800 -0.103 0.000 0.966 261 D HN 0.319 nan 8.370 nan 0.000 0.456 262 K N 0.171 120.440 120.400 -0.220 0.000 2.097 262 K HA -0.112 4.206 4.320 -0.004 0.000 0.206 262 K C 1.654 178.213 176.600 -0.069 0.000 1.049 262 K CA 0.925 57.097 56.287 -0.191 0.000 0.933 262 K CB -0.034 32.278 32.500 -0.312 0.000 0.717 262 K HN -0.020 nan 8.250 nan 0.000 0.442 263 N N -0.465 118.228 118.700 -0.012 0.000 2.325 263 N HA 0.012 4.750 4.740 -0.004 0.000 0.182 263 N C 0.249 175.824 175.510 0.108 0.000 1.088 263 N CA 0.676 53.764 53.050 0.062 0.000 0.879 263 N CB 0.723 39.273 38.487 0.104 0.000 0.983 263 N HN 0.228 nan 8.380 nan 0.000 0.471 264 G N 0.415 109.267 108.800 0.086 0.000 2.305 264 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.287 264 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.287 264 G C 0.448 175.420 174.900 0.119 0.000 1.036 264 G CA 0.783 45.929 45.100 0.078 0.000 0.887 264 G HN 0.486 nan 8.290 nan 0.000 0.505 265 Y N 1.572 121.907 120.300 0.058 0.000 2.109 265 Y HA -0.141 4.407 4.550 -0.004 0.000 0.285 265 Y C 3.005 178.938 175.900 0.055 0.000 1.131 265 Y CA 2.787 60.931 58.100 0.074 0.000 1.121 265 Y CB -0.372 38.155 38.460 0.112 0.000 0.987 265 Y HN 0.597 nan 8.280 nan 0.000 0.495 266 S N -1.508 114.326 115.700 0.223 0.000 2.399 266 S HA -0.196 4.272 4.470 -0.004 0.000 0.231 266 S C 2.102 176.695 174.600 -0.013 0.000 1.022 266 S CA 1.450 59.720 58.200 0.118 0.000 0.983 266 S CB -0.855 62.450 63.200 0.174 0.000 0.803 266 S HN 0.376 nan 8.310 nan 0.000 0.480 267 S N 1.690 117.379 115.700 -0.018 0.000 2.399 267 S HA 0.002 4.469 4.470 -0.004 0.000 0.231 267 S C 2.084 176.641 174.600 -0.073 0.000 1.022 267 S CA 1.231 59.400 58.200 -0.052 0.000 0.983 267 S CB -0.426 62.753 63.200 -0.035 0.000 0.803 267 S HN 0.663 nan 8.310 nan 0.000 0.480 268 S N 1.254 116.891 115.700 -0.105 0.000 2.446 268 S HA 0.162 4.630 4.470 -0.004 0.000 0.225 268 S C 1.688 176.185 174.600 -0.171 0.000 1.016 268 S CA 0.646 58.760 58.200 -0.142 0.000 0.943 268 S CB -0.140 62.949 63.200 -0.185 0.000 0.786 268 S HN 0.755 nan 8.310 nan 0.000 0.508 269 I N -1.925 118.530 120.570 -0.192 0.000 4.139 269 I HA 0.293 4.460 4.170 -0.004 0.000 0.335 269 I C 1.702 177.776 176.117 -0.072 0.000 1.327 269 I CA -0.106 61.098 61.300 -0.160 0.000 1.112 269 I CB -0.095 37.770 38.000 -0.225 0.000 1.058 269 I HN 0.028 nan 8.210 nan 0.000 0.396 270 L N 2.610 123.800 121.223 -0.055 0.000 1.991 270 L HA -0.287 4.051 4.340 -0.004 0.000 0.221 270 L C 1.941 178.802 176.870 -0.016 0.000 1.079 270 L CA 2.238 57.061 54.840 -0.027 0.000 0.778 270 L CB -0.934 41.093 42.059 -0.054 0.000 0.893 270 L HN 0.317 nan 8.230 nan 0.000 0.437 271 D N -1.309 119.072 120.400 -0.031 0.000 2.310 271 D HA -0.089 4.548 4.640 -0.004 0.000 0.212 271 D C 2.066 178.358 176.300 -0.015 0.000 0.965 271 D CA 1.262 55.249 54.000 -0.022 0.000 0.879 271 D CB 0.090 40.871 40.800 -0.031 0.000 0.921 271 D HN 0.418 nan 8.370 nan 0.000 0.510 272 S N -0.173 115.513 115.700 -0.023 0.000 2.503 272 S HA 0.054 4.521 4.470 -0.004 0.000 0.217 272 S C 1.206 175.809 174.600 0.005 0.000 0.999 272 S CA -0.230 57.953 58.200 -0.028 0.000 0.914 272 S CB 0.839 64.003 63.200 -0.060 0.000 0.782 272 S HN -0.007 nan 8.310 nan 0.000 0.520 273 V N 0.000 119.945 119.914 0.052 0.000 2.409 273 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 273 V CA 0.000 62.390 62.300 0.150 0.000 1.235 273 V CB 0.000 31.916 31.823 0.156 0.000 1.184 273 V HN 0.000 nan 8.190 nan 0.000 0.556