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 1om0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGGKTGQVTV FWGRNKAEGS LREAcDSGMY TMVTMSFLDV FGANGKYHLD DATA SEQUENCE LSGHDLSSVG ADIKHcQSKG VPVSLSIGGY GTGYSLPSNR SALDLFDHLW DATA SEQUENCE NSYFGGSKPS VPRPFGDAWL DGVDLFLEHG TPADRYDVLA LELAKHNIRG DATA SEQUENCE GPGKPLHLTA TVRCGYPPAA HVGRALATGI FERVHVRTYE SDKWCNQNLG DATA SEQUENCE WEGSWDKWTA AYPATRFYVG LTADDKSHQW VHPKNVYYGV APVAQKKDNY DATA SEQUENCE GGIMLWDRYF DKQTNYSSLI KYYA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.064 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 G N -0.118 108.737 108.800 0.090 0.000 2.570 2 G HA2 0.744 4.705 3.960 0.001 0.000 0.276 2 G HA3 0.744 4.705 3.960 0.001 0.000 0.276 2 G C 0.492 175.428 174.900 0.060 0.000 1.346 2 G CA 0.245 45.420 45.100 0.124 0.000 1.034 2 G HN 2.115 nan 8.290 nan 0.000 0.512 3 G N -1.909 106.935 108.800 0.074 0.000 2.488 3 G HA2 0.474 4.435 3.960 0.001 0.000 0.301 3 G HA3 0.474 4.435 3.960 0.001 0.000 0.301 3 G C -1.046 173.887 174.900 0.056 0.000 1.339 3 G CA -1.016 44.086 45.100 0.004 0.000 0.803 3 G HN 0.611 nan 8.290 nan 0.000 0.482 4 K N -0.249 120.173 120.400 0.037 0.000 2.485 4 K HA 0.300 4.620 4.320 0.001 0.000 0.277 4 K C 1.132 177.836 176.600 0.172 0.000 0.990 4 K CA 0.944 57.302 56.287 0.119 0.000 0.994 4 K CB 0.665 33.214 32.500 0.081 0.000 0.906 4 K HN 0.633 nan 8.250 nan 0.000 0.488 5 T N -2.018 112.661 114.554 0.209 0.000 2.975 5 T HA 0.190 4.541 4.350 0.001 0.000 0.261 5 T C 1.273 176.006 174.700 0.056 0.000 0.984 5 T CA 0.164 62.332 62.100 0.114 0.000 0.911 5 T CB 0.435 69.338 68.868 0.058 0.000 1.127 5 T HN 0.789 nan 8.240 nan 0.000 0.514 6 G N 1.896 110.730 108.800 0.057 0.000 2.155 6 G HA2 -0.223 3.738 3.960 0.001 0.000 0.257 6 G HA3 -0.223 3.738 3.960 0.001 0.000 0.257 6 G C -0.158 174.743 174.900 0.001 0.000 0.983 6 G CA 0.044 45.146 45.100 0.004 0.000 0.676 6 G HN 0.634 nan 8.290 nan 0.000 0.528 7 Q N -0.195 119.615 119.800 0.016 0.000 2.278 7 Q HA 0.625 4.966 4.340 0.001 0.000 0.257 7 Q C -0.172 175.903 176.000 0.125 0.000 0.928 7 Q CA -0.391 55.448 55.803 0.060 0.000 0.932 7 Q CB 2.190 30.964 28.738 0.060 0.000 1.221 7 Q HN 0.341 nan 8.270 nan 0.000 0.434 8 V N 2.567 122.587 119.914 0.177 0.000 2.447 8 V HA 0.350 4.471 4.120 0.001 0.000 0.292 8 V C -0.300 175.943 176.094 0.248 0.000 1.021 8 V CA -0.626 61.813 62.300 0.232 0.000 0.850 8 V CB 2.057 33.988 31.823 0.181 0.000 1.005 8 V HN 0.678 nan 8.190 nan 0.000 0.426 9 T N 4.407 119.101 114.554 0.235 0.000 2.795 9 T HA 0.621 4.972 4.350 0.001 0.000 0.282 9 T C -0.553 174.140 174.700 -0.012 0.000 0.980 9 T CA -0.254 61.863 62.100 0.029 0.000 1.012 9 T CB 1.825 70.602 68.868 -0.152 0.000 0.936 9 T HN 0.446 nan 8.240 nan 0.000 0.457 10 V N 3.985 123.785 119.914 -0.190 0.000 2.769 10 V HA 0.688 4.809 4.120 0.001 0.000 0.312 10 V C -1.359 174.576 176.094 -0.264 0.000 1.061 10 V CA -0.977 61.184 62.300 -0.231 0.000 0.931 10 V CB 1.566 32.952 31.823 -0.728 0.000 1.010 10 V HN 0.797 nan 8.190 nan 0.000 0.433 11 F N 4.554 124.358 119.950 -0.243 0.000 2.385 11 F HA 0.598 5.125 4.527 0.001 0.000 0.336 11 F C -0.220 175.403 175.800 -0.296 0.000 1.100 11 F CA 0.175 58.001 58.000 -0.291 0.000 1.116 11 F CB 1.430 40.176 39.000 -0.422 0.000 1.166 11 F HN 0.674 nan 8.300 nan 0.000 0.511 12 W N 1.803 122.903 121.300 -0.333 0.000 3.107 12 W HA 0.543 5.203 4.660 0.001 0.000 0.331 12 W C 0.132 176.477 176.519 -0.289 0.000 1.204 12 W CA -0.325 56.831 57.345 -0.316 0.000 1.184 12 W CB 2.094 31.356 29.460 -0.330 0.000 1.421 12 W HN 0.726 nan 8.180 nan 0.000 0.544 13 G N 2.680 110.817 108.800 -1.105 0.000 2.184 13 G HA2 -0.246 3.714 3.960 0.001 0.000 0.206 13 G HA3 -0.246 3.714 3.960 0.001 0.000 0.206 13 G C 0.894 175.504 174.900 -0.483 0.000 0.995 13 G CA 0.109 44.634 45.100 -0.959 0.000 0.651 13 G HN 0.441 nan 8.290 nan 0.000 0.511 14 R N 0.200 120.424 120.500 -0.461 0.000 2.276 14 R HA 0.186 4.527 4.340 0.001 0.000 0.196 14 R C 0.344 176.429 176.300 -0.359 0.000 0.961 14 R CA 0.381 56.289 56.100 -0.319 0.000 1.024 14 R CB -0.015 30.094 30.300 -0.319 0.000 0.940 14 R HN 0.406 nan 8.270 nan 0.000 0.480 15 N N 0.788 119.219 118.700 -0.447 0.000 2.616 15 N HA 0.008 4.749 4.740 0.001 0.000 0.281 15 N C 0.392 175.576 175.510 -0.543 0.000 1.145 15 N CA -0.063 52.680 53.050 -0.512 0.000 0.919 15 N CB 1.541 39.562 38.487 -0.777 0.000 1.509 15 N HN -0.018 nan 8.380 nan 0.000 0.537 16 K N 1.499 121.486 120.400 -0.688 0.000 2.360 16 K HA -0.053 4.267 4.320 0.001 0.000 0.201 16 K C 1.102 177.458 176.600 -0.407 0.000 1.046 16 K CA 1.514 57.226 56.287 -0.958 0.000 0.940 16 K CB 0.085 32.206 32.500 -0.632 0.000 0.748 16 K HN 0.301 nan 8.250 nan 0.000 0.465 17 A N 2.360 125.057 122.820 -0.205 0.000 2.238 17 A HA -0.076 4.245 4.320 0.001 0.000 0.208 17 A C 1.715 179.375 177.584 0.126 0.000 1.177 17 A CA 0.549 52.586 52.037 -0.000 0.000 0.804 17 A CB -0.455 18.592 19.000 0.078 0.000 0.823 17 A HN 0.646 nan 8.150 nan 0.000 0.482 18 E N -0.485 119.801 120.200 0.144 0.000 2.502 18 E HA 0.353 4.704 4.350 0.001 0.000 0.194 18 E C 0.835 177.576 176.600 0.234 0.000 1.062 18 E CA 0.347 56.869 56.400 0.205 0.000 0.867 18 E CB -0.453 29.351 29.700 0.172 0.000 0.888 18 E HN 0.738 nan 8.360 nan 0.000 0.510 19 G N 1.302 110.258 108.800 0.259 0.000 2.707 19 G HA2 -0.231 3.729 3.960 0.001 0.000 0.686 19 G HA3 -0.231 3.729 3.960 0.001 0.000 0.686 19 G C -0.107 175.048 174.900 0.425 0.000 1.315 19 G CA -0.338 44.918 45.100 0.261 0.000 0.832 19 G HN 0.572 nan 8.290 nan 0.000 0.573 20 S N -0.578 115.272 115.700 0.249 0.000 2.600 20 S HA 0.458 4.928 4.470 0.001 0.000 0.265 20 S C 1.639 176.180 174.600 -0.098 0.000 1.325 20 S CA 0.342 58.642 58.200 0.167 0.000 1.002 20 S CB 1.471 64.683 63.200 0.019 0.000 0.921 20 S HN 2.026 nan 8.310 nan 0.000 0.554 21 L N 1.005 121.887 121.223 -0.568 0.000 2.083 21 L HA 0.011 4.352 4.340 0.001 0.000 0.209 21 L C 2.704 179.247 176.870 -0.546 0.000 1.083 21 L CA 1.822 55.986 54.840 -1.126 0.000 0.752 21 L CB -0.886 40.357 42.059 -1.360 0.000 0.899 21 L HN 0.918 nan 8.230 nan 0.000 0.433 22 R N -0.331 119.954 120.500 -0.358 0.000 2.081 22 R HA -0.236 4.105 4.340 0.001 0.000 0.235 22 R C 2.327 178.524 176.300 -0.172 0.000 1.131 22 R CA 1.874 57.819 56.100 -0.258 0.000 0.960 22 R CB -0.365 29.747 30.300 -0.312 0.000 0.856 22 R HN 0.644 nan 8.270 nan 0.000 0.436 23 E N -0.177 119.945 120.200 -0.130 0.000 2.085 23 E HA -0.214 4.136 4.350 0.001 0.000 0.194 23 E C 1.756 178.350 176.600 -0.009 0.000 0.994 23 E CA 1.275 57.645 56.400 -0.050 0.000 0.801 23 E CB -0.115 29.585 29.700 0.001 0.000 0.743 23 E HN 0.478 nan 8.360 nan 0.000 0.453 24 A N 0.560 123.360 122.820 -0.034 0.000 1.877 24 A HA -0.211 4.110 4.320 0.001 0.000 0.216 24 A C 2.499 180.163 177.584 0.134 0.000 1.186 24 A CA 1.555 53.640 52.037 0.080 0.000 0.620 24 A CB -0.953 17.979 19.000 -0.113 0.000 0.822 24 A HN 0.547 nan 8.150 nan 0.000 0.443 25 c N -0.440 118.159 118.600 -0.002 0.000 2.435 25 c HA -0.054 4.516 4.570 0.001 0.000 0.279 25 c C 2.044 176.150 174.090 0.028 0.000 1.321 25 c CA 0.949 57.292 56.329 0.025 0.000 1.752 25 c CB -1.198 41.300 42.510 -0.020 0.000 1.959 25 c HN 0.567 nan 8.230 nan 0.000 0.500 26 D N 1.057 121.472 120.400 0.025 0.000 2.371 26 D HA -0.053 4.587 4.640 0.001 0.000 0.221 26 D C 2.198 178.487 176.300 -0.017 0.000 0.986 26 D CA 1.169 55.183 54.000 0.023 0.000 0.899 26 D CB -0.219 40.591 40.800 0.016 0.000 0.902 26 D HN 0.646 nan 8.370 nan 0.000 0.530 27 S N -0.727 114.953 115.700 -0.033 0.000 2.453 27 S HA 0.037 4.507 4.470 0.001 0.000 0.231 27 S C 1.936 176.445 174.600 -0.151 0.000 1.005 27 S CA 0.922 59.069 58.200 -0.089 0.000 0.949 27 S CB -0.200 62.930 63.200 -0.117 0.000 0.774 27 S HN 0.267 nan 8.310 nan 0.000 0.510 28 G N 1.037 109.745 108.800 -0.153 0.000 2.155 28 G HA2 -0.242 3.718 3.960 0.001 0.000 0.257 28 G HA3 -0.242 3.718 3.960 0.001 0.000 0.257 28 G C 0.641 175.380 174.900 -0.269 0.000 0.983 28 G CA 0.650 45.652 45.100 -0.164 0.000 0.676 28 G HN 0.462 nan 8.290 nan 0.000 0.528 29 M N -1.248 118.059 119.600 -0.489 0.000 2.509 29 M HA 0.338 4.819 4.480 0.001 0.000 0.250 29 M C 0.224 176.108 176.300 -0.694 0.000 1.132 29 M CA 0.459 55.340 55.300 -0.698 0.000 1.080 29 M CB -0.365 31.627 32.600 -1.013 0.000 1.408 29 M HN 0.291 nan 8.290 nan 0.000 0.484 30 Y N -0.525 119.744 120.300 -0.051 0.000 2.499 30 Y HA 0.388 4.939 4.550 0.001 0.000 0.347 30 Y C 1.336 177.204 175.900 -0.054 0.000 0.987 30 Y CA -1.371 56.703 58.100 -0.044 0.000 1.044 30 Y CB 0.669 39.101 38.460 -0.047 0.000 1.245 30 Y HN 0.050 nan 8.280 nan 0.000 0.461 31 T N -1.907 112.722 114.554 0.124 0.000 3.054 31 T HA 0.468 4.818 4.350 0.001 0.000 0.255 31 T C -0.047 174.661 174.700 0.014 0.000 1.035 31 T CA -0.031 62.096 62.100 0.045 0.000 0.941 31 T CB -0.032 68.858 68.868 0.038 0.000 1.026 31 T HN 0.559 nan 8.240 nan 0.000 0.533 32 M N 1.107 120.719 119.600 0.019 0.000 2.415 32 M HA 0.520 5.000 4.480 0.001 0.000 0.292 32 M C -2.643 173.575 176.300 -0.137 0.000 1.107 32 M CA -0.580 54.678 55.300 -0.071 0.000 0.927 32 M CB 1.827 34.365 32.600 -0.103 0.000 1.808 32 M HN -0.123 nan 8.290 nan 0.000 0.509 33 V N 3.420 123.215 119.914 -0.198 0.000 2.448 33 V HA 0.743 4.863 4.120 0.001 0.000 0.295 33 V C -0.479 175.426 176.094 -0.315 0.000 1.025 33 V CA -0.482 61.638 62.300 -0.300 0.000 0.859 33 V CB 2.108 33.731 31.823 -0.334 0.000 0.988 33 V HN 0.881 nan 8.190 nan 0.000 0.431 34 T N 6.461 120.759 114.554 -0.426 0.000 2.788 34 T HA 0.529 4.880 4.350 0.001 0.000 0.296 34 T C -0.007 174.454 174.700 -0.398 0.000 1.009 34 T CA -0.348 61.459 62.100 -0.489 0.000 0.949 34 T CB 0.749 69.090 68.868 -0.879 0.000 0.946 34 T HN 0.474 nan 8.240 nan 0.000 0.453 35 M N 2.807 122.293 119.600 -0.190 0.000 2.241 35 M HA 0.435 4.915 4.480 0.001 0.000 0.335 35 M C 0.337 176.545 176.300 -0.152 0.000 1.122 35 M CA -0.178 55.111 55.300 -0.018 0.000 1.164 35 M CB 0.733 33.383 32.600 0.082 0.000 1.459 35 M HN 0.660 nan 8.290 nan 0.000 0.461 36 S N 1.391 116.944 115.700 -0.245 0.000 2.546 36 S HA 0.816 5.287 4.470 0.001 0.000 0.272 36 S C -1.201 173.200 174.600 -0.332 0.000 1.140 36 S CA -0.959 56.875 58.200 -0.609 0.000 0.920 36 S CB 1.252 63.548 63.200 -1.507 0.000 1.083 36 S HN 0.552 nan 8.310 nan 0.000 0.476 37 F N 0.605 120.591 119.950 0.061 0.000 2.613 37 F HA 0.575 5.103 4.527 0.001 0.000 0.314 37 F C -0.711 175.139 175.800 0.083 0.000 1.075 37 F CA -1.175 56.871 58.000 0.078 0.000 0.945 37 F CB 1.718 40.752 39.000 0.057 0.000 1.310 37 F HN 0.601 nan 8.300 nan 0.000 0.467 38 L N 3.018 124.449 121.223 0.346 0.000 2.334 38 L HA 0.294 4.634 4.340 0.001 0.000 0.286 38 L C 0.636 177.729 176.870 0.371 0.000 1.108 38 L CA -0.057 54.963 54.840 0.300 0.000 0.875 38 L CB -0.244 41.987 42.059 0.286 0.000 1.246 38 L HN 0.626 nan 8.230 nan 0.000 0.439 39 D N 3.094 123.684 120.400 0.316 0.000 2.349 39 D HA 0.017 4.657 4.640 0.001 0.000 0.214 39 D C -0.095 176.341 176.300 0.227 0.000 1.063 39 D CA 0.148 54.299 54.000 0.252 0.000 0.847 39 D CB 0.253 41.208 40.800 0.257 0.000 0.933 39 D HN 0.246 nan 8.370 nan 0.000 0.513 40 V N 1.358 121.438 119.914 0.277 0.000 2.577 40 V HA 0.623 4.744 4.120 0.001 0.000 0.303 40 V C -0.935 175.319 176.094 0.267 0.000 1.042 40 V CA -0.898 61.496 62.300 0.157 0.000 0.872 40 V CB 1.248 33.172 31.823 0.168 0.000 0.998 40 V HN 0.223 nan 8.190 nan 0.000 0.423 41 F N 1.861 121.919 119.950 0.179 0.000 2.770 41 F HA 0.988 5.516 4.527 0.001 0.000 0.313 41 F C -0.145 175.702 175.800 0.078 0.000 1.154 41 F CA -0.205 57.857 58.000 0.103 0.000 0.923 41 F CB 1.160 40.384 39.000 0.373 0.000 1.301 41 F HN 0.956 nan 8.300 nan 0.000 0.449 42 G N -0.076 108.898 108.800 0.290 0.000 2.336 42 G HA2 0.547 4.507 3.960 0.001 0.000 0.286 42 G HA3 0.547 4.507 3.960 0.001 0.000 0.286 42 G C -0.391 174.566 174.900 0.095 0.000 1.269 42 G CA -0.089 45.128 45.100 0.196 0.000 0.873 42 G HN 1.464 nan 8.290 nan 0.000 0.494 43 A N -1.000 121.854 122.820 0.057 0.000 2.235 43 A HA 0.367 4.688 4.320 0.001 0.000 0.208 43 A C 1.987 179.573 177.584 0.002 0.000 1.172 43 A CA 2.165 54.224 52.037 0.038 0.000 0.786 43 A CB -1.173 17.847 19.000 0.032 0.000 0.804 43 A HN 1.830 nan 8.150 nan 0.000 0.479 44 N N -0.894 117.781 118.700 -0.041 0.000 2.336 44 N HA 0.352 5.092 4.740 0.001 0.000 0.189 44 N C 1.468 176.917 175.510 -0.101 0.000 1.113 44 N CA 0.886 53.899 53.050 -0.061 0.000 0.858 44 N CB -0.419 nan 38.487 nan 0.000 0.970 44 N HN 1.474 nan 8.380 nan 0.000 0.471 45 G N 0.041 108.738 108.800 -0.171 0.000 2.143 45 G HA2 -0.191 3.769 3.960 0.001 0.000 0.248 45 G HA3 -0.191 3.769 3.960 0.001 0.000 0.248 45 G C -0.277 174.354 174.900 -0.449 0.000 0.991 45 G CA 0.431 45.399 45.100 -0.220 0.000 0.689 45 G HN 0.559 nan 8.290 nan 0.000 0.522 46 K N -0.023 120.027 120.400 -0.585 0.000 2.235 46 K HA 0.637 4.958 4.320 0.001 0.000 0.266 46 K C -0.727 175.487 176.600 -0.644 0.000 0.980 46 K CA -0.565 55.462 56.287 -0.432 0.000 0.849 46 K CB 1.326 33.710 32.500 -0.193 0.000 1.098 46 K HN 0.301 nan 8.250 nan 0.000 0.445 47 Y N 0.434 120.719 120.300 -0.026 0.000 2.462 47 Y HA 0.371 4.922 4.550 0.001 0.000 0.346 47 Y C -0.006 175.986 175.900 0.152 0.000 0.976 47 Y CA -0.954 57.139 58.100 -0.011 0.000 1.044 47 Y CB 1.948 40.136 38.460 -0.453 0.000 1.230 47 Y HN 0.613 nan 8.280 nan 0.000 0.455 48 H N 2.093 121.319 119.070 0.260 0.000 2.771 48 H HA 0.603 5.159 4.556 0.001 0.000 0.361 48 H C -2.160 173.322 175.328 0.256 0.000 1.108 48 H CA -0.942 55.234 56.048 0.214 0.000 1.201 48 H CB 1.663 31.509 29.762 0.139 0.000 1.681 48 H HN 0.638 nan 8.280 nan 0.000 0.534 49 L N 4.084 125.038 121.223 -0.448 0.000 2.296 49 L HA 0.414 4.755 4.340 0.001 0.000 0.286 49 L C -1.068 175.493 176.870 -0.515 0.000 1.023 49 L CA -0.241 54.451 54.840 -0.248 0.000 0.812 49 L CB 1.400 43.459 42.059 0.001 0.000 1.223 49 L HN 0.738 nan 8.230 nan 0.000 0.421 50 D N 5.466 125.776 120.400 -0.150 0.000 2.454 50 D HA 0.248 4.889 4.640 0.001 0.000 0.247 50 D C -0.358 175.975 176.300 0.055 0.000 1.129 50 D CA -0.161 53.843 54.000 0.007 0.000 0.877 50 D CB 1.065 41.983 40.800 0.196 0.000 1.082 50 D HN 0.656 nan 8.370 nan 0.000 0.537 51 L N 2.439 123.685 121.223 0.039 0.000 2.984 51 L HA 0.124 4.465 4.340 0.001 0.000 0.246 51 L C 0.736 177.588 176.870 -0.031 0.000 1.268 51 L CA -0.321 54.516 54.840 -0.005 0.000 1.054 51 L CB -0.102 41.984 42.059 0.046 0.000 1.393 51 L HN 0.327 nan 8.230 nan 0.000 0.532 52 S N 0.563 116.242 115.700 -0.035 0.000 3.581 52 S HA -0.249 4.221 4.470 0.001 0.000 0.354 52 S C 1.366 175.876 174.600 -0.150 0.000 1.059 52 S CA 0.832 58.972 58.200 -0.100 0.000 1.060 52 S CB -1.424 61.660 63.200 -0.192 0.000 0.908 52 S HN 0.964 nan 8.310 nan 0.000 0.475 53 G N -0.450 108.310 108.800 -0.066 0.000 2.176 53 G HA2 -0.296 3.664 3.960 0.001 0.000 0.253 53 G HA3 -0.296 3.664 3.960 0.001 0.000 0.253 53 G C -0.060 174.799 174.900 -0.069 0.000 0.979 53 G CA 0.254 45.314 45.100 -0.067 0.000 0.641 53 G HN 0.745 nan 8.290 nan 0.000 0.530 54 H N 0.813 119.837 119.070 -0.077 0.000 2.871 54 H HA 0.238 4.795 4.556 0.001 0.000 0.355 54 H C 0.315 175.666 175.328 0.037 0.000 1.092 54 H CA 0.858 56.879 56.048 -0.045 0.000 1.420 54 H CB 0.900 30.597 29.762 -0.109 0.000 1.400 54 H HN 0.330 nan 8.280 nan 0.000 0.604 55 D N 2.968 123.497 120.400 0.215 0.000 2.342 55 D HA -0.005 4.636 4.640 0.001 0.000 0.260 55 D C 1.068 177.467 176.300 0.166 0.000 1.278 55 D CA -0.055 54.034 54.000 0.148 0.000 0.910 55 D CB 0.106 40.973 40.800 0.112 0.000 1.079 55 D HN 0.397 nan 8.370 nan 0.000 0.496 56 L N 2.775 124.099 121.223 0.169 0.000 2.201 56 L HA -0.131 4.210 4.340 0.001 0.000 0.212 56 L C 2.457 179.430 176.870 0.173 0.000 1.105 56 L CA 0.881 55.849 54.840 0.213 0.000 0.775 56 L CB -0.581 41.614 42.059 0.226 0.000 0.913 56 L HN 0.463 nan 8.230 nan 0.000 0.440 57 S N -0.610 115.158 115.700 0.114 0.000 2.419 57 S HA -0.172 4.298 4.470 0.001 0.000 0.235 57 S C 1.893 176.528 174.600 0.057 0.000 1.019 57 S CA 1.316 59.565 58.200 0.080 0.000 0.982 57 S CB -0.439 62.794 63.200 0.055 0.000 0.789 57 S HN 0.552 nan 8.310 nan 0.000 0.490 58 S N -0.027 115.698 115.700 0.041 0.000 2.539 58 S HA 0.304 4.775 4.470 0.001 0.000 0.221 58 S C 1.419 175.981 174.600 -0.063 0.000 0.987 58 S CA 0.123 58.319 58.200 -0.006 0.000 0.929 58 S CB -0.053 63.140 63.200 -0.012 0.000 0.832 58 S HN 0.301 nan 8.310 nan 0.000 0.492 59 V N 2.442 122.311 119.914 -0.074 0.000 2.343 59 V HA -0.060 4.060 4.120 0.001 0.000 0.247 59 V C 2.883 178.782 176.094 -0.325 0.000 1.051 59 V CA 2.141 64.270 62.300 -0.285 0.000 1.036 59 V CB -1.564 29.973 31.823 -0.476 0.000 0.654 59 V HN 0.632 nan 8.190 nan 0.000 0.451 60 G N -0.217 108.506 108.800 -0.129 0.000 2.446 60 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 60 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 60 G C 1.775 176.632 174.900 -0.073 0.000 1.168 60 G CA 1.180 46.253 45.100 -0.046 0.000 0.771 60 G HN 0.619 nan 8.290 nan 0.000 0.551 61 A N 0.934 123.718 122.820 -0.060 0.000 1.902 61 A HA -0.044 4.276 4.320 0.001 0.000 0.217 61 A C 2.103 179.646 177.584 -0.068 0.000 1.181 61 A CA 2.136 54.144 52.037 -0.048 0.000 0.623 61 A CB -0.407 18.569 19.000 -0.040 0.000 0.818 61 A HN 0.289 nan 8.150 nan 0.000 0.443 62 D N 0.023 120.341 120.400 -0.136 0.000 2.144 62 D HA -0.097 4.543 4.640 0.001 0.000 0.199 62 D C 1.831 178.032 176.300 -0.166 0.000 0.984 62 D CA 0.973 54.867 54.000 -0.176 0.000 0.834 62 D CB -0.331 40.299 40.800 -0.283 0.000 0.955 62 D HN 0.531 nan 8.370 nan 0.000 0.465 63 I N 0.897 121.334 120.570 -0.222 0.000 2.142 63 I HA -0.272 3.898 4.170 0.001 0.000 0.240 63 I C 2.254 178.303 176.117 -0.113 0.000 1.078 63 I CA 1.213 62.386 61.300 -0.211 0.000 1.343 63 I CB -0.136 37.726 38.000 -0.230 0.000 1.046 63 I HN -0.053 nan 8.210 nan 0.000 0.405 64 K N -0.441 119.916 120.400 -0.071 0.000 2.097 64 K HA -0.244 4.076 4.320 0.001 0.000 0.206 64 K C 2.221 178.797 176.600 -0.040 0.000 1.049 64 K CA 1.249 57.509 56.287 -0.046 0.000 0.933 64 K CB -0.425 32.061 32.500 -0.024 0.000 0.717 64 K HN 0.452 nan 8.250 nan 0.000 0.442 65 H N 0.794 119.801 119.070 -0.104 0.000 2.353 65 H HA -0.109 4.447 4.556 0.001 0.000 0.300 65 H C 1.944 177.210 175.328 -0.103 0.000 1.090 65 H CA 1.510 57.501 56.048 -0.096 0.000 1.327 65 H CB -0.123 29.578 29.762 -0.101 0.000 1.383 65 H HN 0.198 nan 8.280 nan 0.000 0.508 66 c N 1.191 119.783 118.600 -0.013 0.000 2.413 66 c HA -0.141 4.429 4.570 0.001 0.000 0.276 66 c C 2.916 176.932 174.090 -0.123 0.000 1.236 66 c CA 1.217 57.503 56.329 -0.071 0.000 1.735 66 c CB -0.893 41.550 42.510 -0.111 0.000 2.031 66 c HN 0.668 nan 8.230 nan 0.000 0.474 67 Q N 0.982 120.714 119.800 -0.114 0.000 2.170 67 Q HA -0.164 4.177 4.340 0.001 0.000 0.203 67 Q C 2.316 178.244 176.000 -0.120 0.000 0.976 67 Q CA 1.927 57.669 55.803 -0.102 0.000 0.858 67 Q CB -0.354 28.331 28.738 -0.088 0.000 0.907 67 Q HN 0.861 nan 8.270 nan 0.000 0.433 68 S N 0.271 115.874 115.700 -0.161 0.000 2.447 68 S HA -0.033 4.438 4.470 0.001 0.000 0.233 68 S C 1.535 176.022 174.600 -0.188 0.000 1.006 68 S CA 0.615 58.711 58.200 -0.173 0.000 0.957 68 S CB 0.136 63.210 63.200 -0.210 0.000 0.773 68 S HN 0.092 nan 8.310 nan 0.000 0.507 69 K N 0.782 121.053 120.400 -0.215 0.000 2.387 69 K HA 0.305 4.625 4.320 0.001 0.000 0.198 69 K C 1.259 177.795 176.600 -0.108 0.000 1.022 69 K CA 0.517 56.700 56.287 -0.172 0.000 1.128 69 K CB -0.114 32.271 32.500 -0.193 0.000 0.853 69 K HN 0.575 nan 8.250 nan 0.000 0.523 70 G N 0.953 109.696 108.800 -0.095 0.000 2.143 70 G HA2 -0.224 3.737 3.960 0.001 0.000 0.249 70 G HA3 -0.224 3.737 3.960 0.001 0.000 0.249 70 G C -0.046 174.822 174.900 -0.053 0.000 0.981 70 G CA 0.158 45.219 45.100 -0.064 0.000 0.665 70 G HN 0.114 nan 8.290 nan 0.000 0.528 71 V N 3.057 122.933 119.914 -0.064 0.000 2.294 71 V HA 0.434 4.554 4.120 0.001 0.000 0.272 71 V C -1.320 174.735 176.094 -0.064 0.000 1.027 71 V CA -1.500 60.767 62.300 -0.054 0.000 0.823 71 V CB 1.550 33.344 31.823 -0.049 0.000 1.030 71 V HN 0.250 nan 8.190 nan 0.000 0.457 72 P HA 0.246 nan 4.420 nan 0.000 0.274 72 P C -0.790 176.469 177.300 -0.069 0.000 1.231 72 P CA -0.060 63.023 63.100 -0.028 0.000 0.790 72 P CB 1.735 33.458 31.700 0.038 0.000 0.951 73 V N 1.488 121.358 119.914 -0.072 0.000 2.487 73 V HA 0.413 4.533 4.120 0.001 0.000 0.298 73 V C 0.503 176.554 176.094 -0.070 0.000 1.028 73 V CA -0.290 61.932 62.300 -0.129 0.000 0.860 73 V CB 1.431 33.134 31.823 -0.200 0.000 0.991 73 V HN 0.688 nan 8.190 nan 0.000 0.427 74 S N 3.725 119.372 115.700 -0.088 0.000 2.689 74 S HA 0.857 5.327 4.470 0.001 0.000 0.306 74 S C -1.231 173.335 174.600 -0.057 0.000 1.104 74 S CA -0.574 57.616 58.200 -0.017 0.000 0.973 74 S CB 1.650 64.848 63.200 -0.004 0.000 1.121 74 S HN 0.629 nan 8.310 nan 0.000 0.523 75 L N 2.568 123.798 121.223 0.012 0.000 2.349 75 L HA 0.661 5.002 4.340 0.001 0.000 0.278 75 L C -0.350 176.560 176.870 0.067 0.000 0.996 75 L CA 0.021 54.850 54.840 -0.018 0.000 0.825 75 L CB 1.635 43.628 42.059 -0.111 0.000 1.243 75 L HN 0.598 nan 8.230 nan 0.000 0.412 76 S N 5.624 121.379 115.700 0.092 0.000 2.525 76 S HA 0.727 5.198 4.470 0.001 0.000 0.278 76 S C -0.284 174.558 174.600 0.404 0.000 1.234 76 S CA -0.734 57.645 58.200 0.299 0.000 1.058 76 S CB 0.331 63.808 63.200 0.462 0.000 0.983 76 S HN 0.625 nan 8.310 nan 0.000 0.495 77 I N 1.774 122.574 120.570 0.384 0.000 2.603 77 I HA 0.932 5.103 4.170 0.001 0.000 0.300 77 I C 0.610 176.864 176.117 0.228 0.000 1.017 77 I CA -0.303 61.197 61.300 0.334 0.000 1.098 77 I CB 1.395 39.508 38.000 0.188 0.000 1.279 77 I HN 0.863 nan 8.210 nan 0.000 0.437 78 G N 3.330 112.110 108.800 -0.035 0.000 2.785 78 G HA2 0.389 4.350 3.960 0.001 0.000 0.218 78 G HA3 0.389 4.350 3.960 0.001 0.000 0.218 78 G C 0.241 174.661 174.900 -0.799 0.000 1.251 78 G CA -0.100 44.478 45.100 -0.869 0.000 1.129 78 G HN 2.456 nan 8.290 nan 0.000 0.573 79 G N -2.393 105.873 108.800 -0.889 0.000 2.409 79 G HA2 0.266 4.226 3.960 0.001 0.000 0.421 79 G HA3 0.266 4.226 3.960 0.001 0.000 0.421 79 G C 0.155 174.778 174.900 -0.460 0.000 1.259 79 G CA 0.403 44.575 45.100 -1.548 0.000 1.011 79 G HN 1.558 nan 8.290 nan 0.000 0.497 80 Y N 1.349 121.498 120.300 -0.251 0.000 2.546 80 Y HA 0.349 4.899 4.550 0.001 0.000 0.287 80 Y C 2.335 178.249 175.900 0.024 0.000 1.158 80 Y CA 0.731 58.836 58.100 0.008 0.000 1.307 80 Y CB 0.027 38.494 38.460 0.012 0.000 1.036 80 Y HN 0.782 nan 8.280 nan 0.000 0.532 81 G N -0.073 108.818 108.800 0.152 0.000 2.653 81 G HA2 0.255 4.215 3.960 0.001 0.000 0.265 81 G HA3 0.255 4.215 3.960 0.001 0.000 0.265 81 G C 0.658 175.500 174.900 -0.097 0.000 1.237 81 G CA 0.161 45.301 45.100 0.067 0.000 0.946 81 G HN 0.227 nan 8.290 nan 0.000 0.522 82 T N -3.658 110.782 114.554 -0.191 0.000 3.228 82 T HA 0.321 4.671 4.350 0.001 0.000 0.278 82 T C 1.346 175.799 174.700 -0.412 0.000 1.014 82 T CA 0.488 62.341 62.100 -0.411 0.000 0.904 82 T CB 0.737 69.417 68.868 -0.312 0.000 1.110 82 T HN 0.657 nan 8.240 nan 0.000 0.541 83 G N 1.307 109.952 108.800 -0.260 0.000 3.371 83 G HA2 0.442 4.403 3.960 0.001 0.000 0.248 83 G HA3 0.442 4.403 3.960 0.001 0.000 0.248 83 G C -0.197 174.590 174.900 -0.189 0.000 1.161 83 G CA -0.529 44.467 45.100 -0.174 0.000 0.796 83 G HN 0.722 nan 8.290 nan 0.000 0.539 84 Y N -1.003 119.093 120.300 -0.340 0.000 2.588 84 Y HA 0.780 5.331 4.550 0.001 0.000 0.343 84 Y C -0.321 175.438 175.900 -0.235 0.000 1.065 84 Y CA -1.561 56.184 58.100 -0.592 0.000 1.038 84 Y CB 1.450 39.144 38.460 -1.277 0.000 1.297 84 Y HN 0.196 nan 8.280 nan 0.000 0.467 85 S N 1.635 117.358 115.700 0.039 0.000 2.627 85 S HA 0.653 5.123 4.470 0.001 0.000 0.268 85 S C -2.242 172.573 174.600 0.359 0.000 1.130 85 S CA -0.849 57.519 58.200 0.281 0.000 0.819 85 S CB 1.744 65.038 63.200 0.157 0.000 1.100 85 S HN 1.176 nan 8.310 nan 0.000 0.465 86 L N 1.496 122.815 121.223 0.161 0.000 2.481 86 L HA 0.482 4.823 4.340 0.001 0.000 0.263 86 L C -2.363 174.469 176.870 -0.063 0.000 1.537 86 L CA -1.176 53.666 54.840 0.002 0.000 0.741 86 L CB 1.709 43.544 42.059 -0.374 0.000 0.974 86 L HN 0.614 nan 8.230 nan 0.000 0.519 87 P HA 0.034 nan 4.420 nan 0.000 0.251 87 P C -0.273 177.032 177.300 0.009 0.000 1.251 87 P CA 0.679 63.785 63.100 0.011 0.000 0.763 87 P CB 0.069 31.786 31.700 0.027 0.000 1.067 88 S N -2.421 113.280 115.700 0.001 0.000 2.595 88 S HA 0.285 4.756 4.470 0.001 0.000 0.270 88 S C 0.562 175.166 174.600 0.006 0.000 1.145 88 S CA -0.792 57.414 58.200 0.009 0.000 0.825 88 S CB 0.375 63.587 63.200 0.020 0.000 1.107 88 S HN -0.278 nan 8.310 nan 0.000 0.461 89 N N 0.992 119.699 118.700 0.011 0.000 2.120 89 N HA -0.063 4.678 4.740 0.001 0.000 0.188 89 N C 1.695 177.218 175.510 0.021 0.000 1.024 89 N CA 1.592 54.648 53.050 0.011 0.000 0.852 89 N CB -0.645 37.848 38.487 0.010 0.000 1.003 89 N HN 0.687 nan 8.380 nan 0.000 0.424 90 R N 1.129 121.647 120.500 0.028 0.000 2.073 90 R HA -0.058 4.283 4.340 0.001 0.000 0.234 90 R C 2.191 178.529 176.300 0.064 0.000 1.134 90 R CA 1.975 58.101 56.100 0.043 0.000 0.952 90 R CB -0.737 29.587 30.300 0.040 0.000 0.850 90 R HN 0.342 nan 8.270 nan 0.000 0.433 91 S N -0.286 115.451 115.700 0.062 0.000 2.382 91 S HA -0.072 4.398 4.470 0.001 0.000 0.228 91 S C 2.182 176.841 174.600 0.100 0.000 1.027 91 S CA 0.908 59.164 58.200 0.093 0.000 0.991 91 S CB -0.532 62.719 63.200 0.085 0.000 0.823 91 S HN 0.441 nan 8.310 nan 0.000 0.469 92 A N 2.112 124.961 122.820 0.048 0.000 1.898 92 A HA 0.177 4.497 4.320 0.001 0.000 0.216 92 A C 2.336 179.971 177.584 0.085 0.000 1.181 92 A CA 1.367 53.423 52.037 0.032 0.000 0.620 92 A CB -0.835 18.160 19.000 -0.007 0.000 0.819 92 A HN 0.542 nan 8.150 nan 0.000 0.442 93 L N -0.578 120.694 121.223 0.082 0.000 2.141 93 L HA -0.151 4.189 4.340 0.001 0.000 0.209 93 L C 1.896 178.866 176.870 0.167 0.000 1.094 93 L CA 1.166 56.073 54.840 0.112 0.000 0.763 93 L CB -0.601 41.496 42.059 0.063 0.000 0.908 93 L HN 0.293 nan 8.230 nan 0.000 0.437 94 D N 0.071 120.563 120.400 0.153 0.000 2.144 94 D HA -0.155 4.485 4.640 0.001 0.000 0.200 94 D C 2.063 178.475 176.300 0.186 0.000 0.978 94 D CA 0.960 55.071 54.000 0.185 0.000 0.833 94 D CB -0.009 40.923 40.800 0.219 0.000 0.961 94 D HN 0.145 nan 8.370 nan 0.000 0.470 95 L N 0.094 121.430 121.223 0.187 0.000 2.056 95 L HA -0.063 4.277 4.340 0.001 0.000 0.207 95 L C 2.025 178.901 176.870 0.010 0.000 1.078 95 L CA 1.304 56.199 54.840 0.092 0.000 0.749 95 L CB -0.815 41.284 42.059 0.066 0.000 0.901 95 L HN -0.058 nan 8.230 nan 0.000 0.433 96 F N 0.650 120.582 119.950 -0.030 0.000 2.102 96 F HA -0.230 4.298 4.527 0.001 0.000 0.298 96 F C 2.132 177.913 175.800 -0.033 0.000 1.105 96 F CA 2.057 60.015 58.000 -0.069 0.000 1.239 96 F CB -0.516 38.410 39.000 -0.122 0.000 0.991 96 F HN 0.190 nan 8.300 nan 0.000 0.474 97 D N -0.736 119.621 120.400 -0.071 0.000 2.123 97 D HA -0.255 4.386 4.640 0.001 0.000 0.196 97 D C 2.326 178.522 176.300 -0.173 0.000 0.992 97 D CA 1.723 55.663 54.000 -0.099 0.000 0.833 97 D CB -0.856 39.986 40.800 0.070 0.000 0.954 97 D HN 0.500 nan 8.370 nan 0.000 0.455 98 H N 0.759 119.668 119.070 -0.269 0.000 2.321 98 H HA -0.063 4.493 4.556 0.001 0.000 0.300 98 H C 2.369 177.524 175.328 -0.288 0.000 1.087 98 H CA 0.976 56.795 56.048 -0.381 0.000 1.319 98 H CB -0.203 29.035 29.762 -0.872 0.000 1.379 98 H HN 0.119 nan 8.280 nan 0.000 0.501 99 L N -0.443 120.630 121.223 -0.249 0.000 2.017 99 L HA -0.217 4.123 4.340 0.001 0.000 0.208 99 L C 2.835 179.687 176.870 -0.030 0.000 1.073 99 L CA 1.270 56.089 54.840 -0.035 0.000 0.745 99 L CB -0.698 41.357 42.059 -0.005 0.000 0.894 99 L HN 0.453 nan 8.230 nan 0.000 0.432 100 W N 1.461 122.410 121.300 -0.584 0.000 2.335 100 W HA -0.228 4.433 4.660 0.001 0.000 0.311 100 W C 2.105 178.395 176.519 -0.381 0.000 1.213 100 W CA 1.584 58.592 57.345 -0.562 0.000 1.274 100 W CB -0.126 28.765 29.460 -0.949 0.000 1.148 100 W HN 0.279 nan 8.180 nan 0.000 0.498 101 N N -0.071 118.411 118.700 -0.363 0.000 2.457 101 N HA -0.082 4.659 4.740 0.001 0.000 0.180 101 N C 1.622 176.814 175.510 -0.530 0.000 1.050 101 N CA 1.408 54.205 53.050 -0.423 0.000 0.906 101 N CB -0.163 38.176 38.487 -0.247 0.000 0.968 101 N HN 0.056 nan 8.380 nan 0.000 0.445 102 S N -0.658 114.650 115.700 -0.653 0.000 2.468 102 S HA 0.133 4.604 4.470 0.001 0.000 0.226 102 S C 0.943 174.911 174.600 -1.054 0.000 1.051 102 S CA 0.260 57.902 58.200 -0.930 0.000 0.943 102 S CB 0.099 62.489 63.200 -1.350 0.000 0.810 102 S HN 0.381 nan 8.310 nan 0.000 0.509 103 Y N -0.922 119.098 120.300 -0.466 0.000 2.432 103 Y HA 0.484 5.035 4.550 0.001 0.000 0.252 103 Y C 0.556 175.930 175.900 -0.878 0.000 1.097 103 Y CA -0.689 57.076 58.100 -0.558 0.000 1.250 103 Y CB 0.310 38.462 38.460 -0.513 0.000 1.245 103 Y HN 0.097 nan 8.280 nan 0.000 0.522 104 F N -0.895 118.679 119.950 -0.627 0.000 3.022 104 F HA 0.513 5.041 4.527 0.001 0.000 0.193 104 F C 1.996 176.452 175.800 -2.240 0.000 1.462 104 F CA -0.249 57.041 58.000 -1.183 0.000 0.914 104 F CB -0.437 38.070 39.000 -0.822 0.000 2.028 104 F HN -0.282 nan 8.300 nan 0.000 0.451 105 G N -0.310 106.714 108.800 -2.960 0.000 2.985 105 G HA2 0.325 4.285 3.960 0.001 0.000 0.209 105 G HA3 0.325 4.285 3.960 0.001 0.000 0.209 105 G C 0.418 174.348 174.900 -1.616 0.000 1.165 105 G CA 0.361 43.764 45.100 -2.829 0.000 0.776 105 G HN 0.633 nan 8.290 nan 0.000 0.541 106 G N -0.654 107.057 108.800 -1.816 0.000 2.504 106 G HA2 0.440 4.401 3.960 0.001 0.000 0.288 106 G HA3 0.440 4.401 3.960 0.001 0.000 0.288 106 G C -0.635 173.964 174.900 -0.502 0.000 1.182 106 G CA -0.155 44.442 45.100 -0.838 0.000 0.894 106 G HN 0.285 nan 8.290 nan 0.000 0.521 107 S N -0.378 115.175 115.700 -0.245 0.000 2.720 107 S HA 0.538 5.009 4.470 0.001 0.000 0.278 107 S C -0.921 173.614 174.600 -0.108 0.000 1.172 107 S CA -0.807 57.277 58.200 -0.194 0.000 1.019 107 S CB 1.038 64.144 63.200 -0.157 0.000 1.049 107 S HN 0.664 nan 8.310 nan 0.000 0.483 108 K N 4.683 125.015 120.400 -0.114 0.000 2.482 108 K HA 0.523 4.843 4.320 0.001 0.000 0.251 108 K C -2.243 174.315 176.600 -0.070 0.000 0.936 108 K CA -2.260 53.986 56.287 -0.067 0.000 0.791 108 K CB 1.670 34.138 32.500 -0.053 0.000 1.213 108 K HN 0.243 nan 8.250 nan 0.000 0.428 109 P HA -0.194 nan 4.420 nan 0.000 0.216 109 P C 0.839 178.115 177.300 -0.039 0.000 1.150 109 P CA 1.281 64.356 63.100 -0.041 0.000 0.843 109 P CB 0.271 31.956 31.700 -0.025 0.000 0.787 110 S N -2.110 113.572 115.700 -0.029 0.000 2.522 110 S HA 0.034 4.504 4.470 0.001 0.000 0.227 110 S C 0.747 175.331 174.600 -0.027 0.000 0.986 110 S CA 0.055 58.245 58.200 -0.017 0.000 0.929 110 S CB -0.751 62.450 63.200 0.003 0.000 0.769 110 S HN -0.113 nan 8.310 nan 0.000 0.529 111 V N 4.956 124.834 119.914 -0.061 0.000 2.347 111 V HA 0.433 4.554 4.120 0.001 0.000 0.280 111 V C -2.067 173.935 176.094 -0.153 0.000 1.021 111 V CA -2.019 60.222 62.300 -0.099 0.000 0.847 111 V CB 1.078 32.815 31.823 -0.144 0.000 0.990 111 V HN 0.328 nan 8.190 nan 0.000 0.444 112 P HA 0.381 nan 4.420 nan 0.000 0.277 112 P C -0.824 176.301 177.300 -0.292 0.000 1.240 112 P CA -0.667 62.330 63.100 -0.172 0.000 0.798 112 P CB 1.162 32.793 31.700 -0.115 0.000 0.979 113 R N 2.931 123.253 120.500 -0.297 0.000 2.239 113 R HA 0.270 4.610 4.340 0.001 0.000 0.332 113 R C -1.673 174.395 176.300 -0.387 0.000 0.988 113 R CA -1.538 54.309 56.100 -0.422 0.000 0.859 113 R CB 0.760 30.854 30.300 -0.344 0.000 1.148 113 R HN 0.343 nan 8.270 nan 0.000 0.482 114 P HA -0.178 nan 4.420 nan 0.000 0.217 114 P C -0.017 177.111 177.300 -0.287 0.000 1.151 114 P CA 1.495 64.283 63.100 -0.520 0.000 0.849 114 P CB 0.210 31.395 31.700 -0.857 0.000 0.787 115 F N -2.276 117.621 119.950 -0.088 0.000 2.708 115 F HA 0.409 4.936 4.527 0.001 0.000 0.300 115 F C 1.707 177.456 175.800 -0.085 0.000 1.118 115 F CA -0.439 57.527 58.000 -0.056 0.000 1.307 115 F CB -0.039 38.946 39.000 -0.026 0.000 0.986 115 F HN -0.035 nan 8.300 nan 0.000 0.522 116 G N 2.306 111.108 108.800 0.003 0.000 2.574 116 G HA2 -0.445 3.516 3.960 0.001 0.000 0.286 116 G HA3 -0.445 3.516 3.960 0.001 0.000 0.286 116 G C 0.543 175.410 174.900 -0.054 0.000 1.212 116 G CA 0.610 45.690 45.100 -0.034 0.000 0.979 116 G HN 0.481 nan 8.290 nan 0.000 0.557 117 D N 1.430 121.812 120.400 -0.030 0.000 2.371 117 D HA 0.464 5.104 4.640 0.001 0.000 0.234 117 D C 1.232 177.542 176.300 0.017 0.000 1.049 117 D CA 1.135 55.120 54.000 -0.025 0.000 0.907 117 D CB -0.655 40.140 40.800 -0.007 0.000 0.891 117 D HN 1.152 nan 8.370 nan 0.000 0.531 118 A N 0.257 123.096 122.820 0.031 0.000 2.425 118 A HA 0.318 4.638 4.320 0.001 0.000 0.249 118 A C -0.636 176.996 177.584 0.080 0.000 1.084 118 A CA -0.498 51.575 52.037 0.061 0.000 0.781 118 A CB 0.150 19.188 19.000 0.064 0.000 1.019 118 A HN 0.408 nan 8.150 nan 0.000 0.490 119 W N 5.207 126.425 121.300 -0.137 0.000 2.393 119 W HA 0.472 5.133 4.660 0.001 0.000 0.315 119 W C -1.108 175.272 176.519 -0.231 0.000 1.009 119 W CA -1.434 55.785 57.345 -0.209 0.000 1.313 119 W CB 0.465 29.839 29.460 -0.143 0.000 1.269 119 W HN 0.642 nan 8.180 nan 0.000 0.420 120 L N 5.361 126.533 121.223 -0.086 0.000 2.483 120 L HA -0.018 4.323 4.340 0.001 0.000 0.277 120 L C 1.271 178.206 176.870 0.108 0.000 1.248 120 L CA 0.676 55.413 54.840 -0.172 0.000 0.825 120 L CB 0.580 42.325 42.059 -0.522 0.000 1.096 120 L HN 0.344 nan 8.230 nan 0.000 0.512 121 D N 0.338 120.824 120.400 0.143 0.000 2.369 121 D HA 0.230 4.871 4.640 0.001 0.000 0.211 121 D C 0.547 177.053 176.300 0.342 0.000 1.077 121 D CA 0.390 54.530 54.000 0.233 0.000 0.842 121 D CB 1.277 42.180 40.800 0.172 0.000 0.947 121 D HN 0.695 nan 8.370 nan 0.000 0.509 122 G N -0.251 108.805 108.800 0.426 0.000 2.356 122 G HA2 0.396 4.356 3.960 0.001 0.000 0.294 122 G HA3 0.396 4.356 3.960 0.001 0.000 0.294 122 G C -1.909 173.214 174.900 0.372 0.000 1.423 122 G CA -0.510 44.811 45.100 0.368 0.000 0.806 122 G HN -0.060 nan 8.290 nan 0.000 0.527 123 V N 0.460 120.514 119.914 0.234 0.000 2.638 123 V HA 0.603 4.724 4.120 0.001 0.000 0.306 123 V C -1.111 175.083 176.094 0.166 0.000 1.052 123 V CA -0.554 61.864 62.300 0.196 0.000 0.885 123 V CB 1.899 33.798 31.823 0.126 0.000 0.999 123 V HN 0.947 nan 8.190 nan 0.000 0.424 124 D N 3.527 124.045 120.400 0.197 0.000 2.256 124 D HA 0.588 5.228 4.640 0.001 0.000 0.246 124 D C -0.902 175.584 176.300 0.310 0.000 1.042 124 D CA -0.396 53.762 54.000 0.263 0.000 0.841 124 D CB 1.535 42.515 40.800 0.300 0.000 1.223 124 D HN 0.444 nan 8.370 nan 0.000 0.470 125 L N 4.301 125.708 121.223 0.306 0.000 2.276 125 L HA 0.383 4.724 4.340 0.001 0.000 0.286 125 L C -0.665 176.349 176.870 0.241 0.000 1.024 125 L CA -0.850 54.137 54.840 0.246 0.000 0.826 125 L CB 0.916 43.095 42.059 0.199 0.000 1.211 125 L HN 0.476 nan 8.230 nan 0.000 0.422 126 F N 5.521 125.546 119.950 0.125 0.000 2.334 126 F HA 0.378 4.906 4.527 0.001 0.000 0.343 126 F C -0.006 175.756 175.800 -0.064 0.000 1.136 126 F CA -0.590 57.453 58.000 0.071 0.000 1.237 126 F CB 0.423 39.555 39.000 0.219 0.000 1.525 126 F HN 0.342 nan 8.300 nan 0.000 0.528 127 L N 4.700 125.974 121.223 0.086 0.000 2.422 127 L HA 0.220 4.561 4.340 0.001 0.000 0.256 127 L C 1.322 178.385 176.870 0.323 0.000 1.202 127 L CA -0.249 54.711 54.840 0.200 0.000 1.119 127 L CB 0.102 42.193 42.059 0.054 0.000 1.383 127 L HN 0.463 nan 8.230 nan 0.000 0.411 128 E N 0.280 120.683 120.200 0.337 0.000 2.110 128 E HA -0.165 4.185 4.350 0.001 0.000 0.193 128 E C 0.405 177.175 176.600 0.283 0.000 0.988 128 E CA 1.144 57.700 56.400 0.260 0.000 0.804 128 E CB 0.095 29.942 29.700 0.245 0.000 0.745 128 E HN 0.574 nan 8.360 nan 0.000 0.458 129 H N -0.876 118.285 119.070 0.152 0.000 2.472 129 H HA 0.538 5.094 4.556 0.001 0.000 0.338 129 H C -0.250 174.878 175.328 -0.333 0.000 1.133 129 H CA 0.316 56.304 56.048 -0.100 0.000 1.216 129 H CB 1.504 31.055 29.762 -0.352 0.000 1.497 129 H HN 0.089 nan 8.280 nan 0.000 0.500 130 G N 1.797 109.789 108.800 -1.348 0.000 2.368 130 G HA2 0.448 4.409 3.960 0.001 0.000 0.293 130 G HA3 0.448 4.409 3.960 0.001 0.000 0.293 130 G C -1.239 173.262 174.900 -0.666 0.000 1.467 130 G CA -0.386 43.889 45.100 -1.375 0.000 0.804 130 G HN 0.946 nan 8.290 nan 0.000 0.535 131 T N -2.332 112.050 114.554 -0.286 0.000 2.865 131 T HA 0.714 5.064 4.350 0.001 0.000 0.294 131 T C -2.494 172.245 174.700 0.066 0.000 1.119 131 T CA -1.493 60.574 62.100 -0.055 0.000 1.007 131 T CB 2.414 71.253 68.868 -0.048 0.000 1.225 131 T HN 0.164 nan 8.240 nan 0.000 0.515 132 P HA 0.124 nan 4.420 nan 0.000 0.225 132 P C 1.288 178.632 177.300 0.074 0.000 1.148 132 P CA 0.819 63.970 63.100 0.085 0.000 0.779 132 P CB -0.195 31.540 31.700 0.057 0.000 0.780 133 A N -1.143 121.708 122.820 0.052 0.000 2.119 133 A HA -0.040 4.281 4.320 0.001 0.000 0.216 133 A C 0.924 178.532 177.584 0.039 0.000 1.152 133 A CA 0.588 52.649 52.037 0.040 0.000 0.708 133 A CB -0.717 18.299 19.000 0.027 0.000 0.805 133 A HN 0.084 nan 8.150 nan 0.000 0.460 134 D N 0.245 120.681 120.400 0.060 0.000 2.399 134 D HA 0.190 4.831 4.640 0.001 0.000 0.241 134 D C 0.278 176.596 176.300 0.031 0.000 1.133 134 D CA 0.284 54.301 54.000 0.027 0.000 0.890 134 D CB 0.449 41.334 40.800 0.142 0.000 1.201 134 D HN -0.004 nan 8.370 nan 0.000 0.432 135 R N 2.492 122.936 120.500 -0.094 0.000 3.026 135 R HA 0.083 4.424 4.340 0.001 0.000 0.317 135 R C 0.263 176.541 176.300 -0.037 0.000 1.278 135 R CA -0.420 55.667 56.100 -0.021 0.000 1.407 135 R CB -0.419 29.871 30.300 -0.016 0.000 1.368 135 R HN 0.511 nan 8.270 nan 0.000 0.612 136 Y N 0.800 121.200 120.300 0.167 0.000 2.497 136 Y HA -0.185 4.365 4.550 0.001 0.000 0.292 136 Y C 2.089 178.092 175.900 0.172 0.000 1.137 136 Y CA 1.214 59.424 58.100 0.185 0.000 1.285 136 Y CB 0.246 38.850 38.460 0.240 0.000 0.991 136 Y HN 0.307 nan 8.280 nan 0.000 0.556 137 D N -0.661 119.898 120.400 0.264 0.000 2.144 137 D HA -0.134 4.506 4.640 0.001 0.000 0.200 137 D C 2.020 178.391 176.300 0.118 0.000 0.978 137 D CA 1.200 55.322 54.000 0.204 0.000 0.833 137 D CB -0.806 40.090 40.800 0.160 0.000 0.961 137 D HN 0.252 nan 8.370 nan 0.000 0.470 138 V N 0.891 120.851 119.914 0.077 0.000 2.358 138 V HA -0.193 3.927 4.120 0.001 0.000 0.246 138 V C 2.635 178.731 176.094 0.003 0.000 1.047 138 V CA 1.271 63.584 62.300 0.021 0.000 1.035 138 V CB -0.605 31.223 31.823 0.008 0.000 0.658 138 V HN 0.141 nan 8.190 nan 0.000 0.452 139 L N 0.928 122.180 121.223 0.048 0.000 2.027 139 L HA -0.039 4.302 4.340 0.001 0.000 0.206 139 L C 2.454 179.341 176.870 0.028 0.000 1.074 139 L CA 2.365 57.241 54.840 0.060 0.000 0.745 139 L CB -0.910 41.222 42.059 0.121 0.000 0.898 139 L HN 0.196 nan 8.230 nan 0.000 0.433 140 A N -0.513 122.342 122.820 0.059 0.000 1.908 140 A HA -0.215 4.105 4.320 0.001 0.000 0.218 140 A C 2.251 179.750 177.584 -0.140 0.000 1.181 140 A CA 2.024 54.015 52.037 -0.078 0.000 0.627 140 A CB -1.085 17.908 19.000 -0.010 0.000 0.818 140 A HN 0.491 nan 8.150 nan 0.000 0.445 141 L N -0.250 120.927 121.223 -0.077 0.000 2.046 141 L HA -0.128 4.213 4.340 0.001 0.000 0.208 141 L C 2.249 179.019 176.870 -0.165 0.000 1.077 141 L CA 2.698 57.477 54.840 -0.101 0.000 0.747 141 L CB -0.682 41.340 42.059 -0.063 0.000 0.896 141 L HN 0.473 nan 8.230 nan 0.000 0.432 142 E N -0.523 119.540 120.200 -0.229 0.000 2.077 142 E HA -0.196 4.155 4.350 0.001 0.000 0.193 142 E C 2.174 178.548 176.600 -0.376 0.000 0.989 142 E CA 1.522 57.653 56.400 -0.448 0.000 0.800 142 E CB -0.361 28.873 29.700 -0.778 0.000 0.746 142 E HN 0.551 nan 8.360 nan 0.000 0.452 143 L N -0.325 120.788 121.223 -0.184 0.000 2.046 143 L HA -0.139 4.202 4.340 0.001 0.000 0.208 143 L C 2.458 179.296 176.870 -0.053 0.000 1.077 143 L CA 1.120 55.940 54.840 -0.033 0.000 0.747 143 L CB -0.546 41.485 42.059 -0.047 0.000 0.896 143 L HN 0.200 nan 8.230 nan 0.000 0.432 144 A N 0.061 122.806 122.820 -0.126 0.000 1.933 144 A HA -0.210 4.111 4.320 0.001 0.000 0.218 144 A C 2.242 179.769 177.584 -0.095 0.000 1.175 144 A CA 1.543 53.507 52.037 -0.121 0.000 0.628 144 A CB -0.335 18.576 19.000 -0.147 0.000 0.814 144 A HN 0.337 nan 8.150 nan 0.000 0.444 145 K N -0.961 119.367 120.400 -0.121 0.000 2.365 145 K HA -0.061 4.260 4.320 0.001 0.000 0.199 145 K C 0.933 177.363 176.600 -0.283 0.000 1.045 145 K CA 0.929 57.099 56.287 -0.193 0.000 0.962 145 K CB -0.143 32.203 32.500 -0.256 0.000 0.759 145 K HN 0.652 nan 8.250 nan 0.000 0.469 146 H N -0.451 118.523 119.070 -0.159 0.000 2.549 146 H HA 0.049 4.605 4.556 0.001 0.000 0.279 146 H C 0.064 175.413 175.328 0.035 0.000 1.018 146 H CA -0.087 55.910 56.048 -0.084 0.000 1.175 146 H CB 0.199 29.876 29.762 -0.142 0.000 1.485 146 H HN 0.068 nan 8.280 nan 0.000 0.543 147 N N 2.073 120.800 118.700 0.045 0.000 2.555 147 N HA 0.010 4.751 4.740 0.001 0.000 0.244 147 N C -0.740 174.765 175.510 -0.009 0.000 1.114 147 N CA -0.145 52.913 53.050 0.013 0.000 0.963 147 N CB -0.176 38.286 38.487 -0.041 0.000 1.276 147 N HN 0.061 nan 8.380 nan 0.000 0.510 148 I N 3.115 123.699 120.570 0.022 0.000 2.315 148 I HA 0.256 4.426 4.170 0.001 0.000 0.291 148 I C 0.523 176.630 176.117 -0.017 0.000 1.006 148 I CA -0.277 61.024 61.300 0.002 0.000 1.265 148 I CB 0.874 38.896 38.000 0.037 0.000 1.387 148 I HN 0.374 nan 8.210 nan 0.000 0.475 149 R N 4.414 124.901 120.500 -0.023 0.000 2.724 149 R HA 0.494 4.835 4.340 0.001 0.000 0.284 149 R C 0.153 176.443 176.300 -0.017 0.000 1.481 149 R CA -0.351 55.736 56.100 -0.023 0.000 1.652 149 R CB 1.041 31.330 30.300 -0.019 0.000 1.175 149 R HN 0.974 nan 8.270 nan 0.000 0.613 150 G N 0.092 108.882 108.800 -0.016 0.000 2.398 150 G HA2 0.130 4.091 3.960 0.001 0.000 0.221 150 G HA3 0.130 4.091 3.960 0.001 0.000 0.221 150 G C -0.198 174.698 174.900 -0.008 0.000 1.112 150 G CA -0.435 44.657 45.100 -0.012 0.000 0.823 150 G HN 0.797 nan 8.290 nan 0.000 0.487 151 G N -0.350 108.448 108.800 -0.003 0.000 2.341 151 G HA2 0.753 4.714 3.960 0.001 0.000 0.299 151 G HA3 0.753 4.714 3.960 0.001 0.000 0.299 151 G C -2.861 172.055 174.900 0.026 0.000 1.274 151 G CA 0.065 45.170 45.100 0.010 0.000 0.853 151 G HN 0.546 nan 8.290 nan 0.000 0.493 152 P HA 0.486 nan 4.420 nan 0.000 0.266 152 P C 0.381 177.781 177.300 0.167 0.000 1.419 152 P CA 1.212 64.371 63.100 0.099 0.000 1.112 152 P CB 0.356 32.125 31.700 0.115 0.000 1.438 153 G N 2.319 111.177 108.800 0.097 0.000 2.350 153 G HA2 0.303 4.263 3.960 0.001 0.000 0.282 153 G HA3 0.303 4.263 3.960 0.001 0.000 0.282 153 G C -1.737 173.086 174.900 -0.127 0.000 1.314 153 G CA -0.765 44.397 45.100 0.102 0.000 0.915 153 G HN 0.676 nan 8.290 nan 0.000 0.499 154 K N -0.552 119.745 120.400 -0.172 0.000 2.433 154 K HA 0.809 5.129 4.320 0.001 0.000 0.252 154 K C -2.892 173.661 176.600 -0.078 0.000 1.015 154 K CA -1.848 54.308 56.287 -0.219 0.000 0.860 154 K CB 2.882 35.105 32.500 -0.463 0.000 1.359 154 K HN 0.467 nan 8.250 nan 0.000 0.452 155 P HA 0.067 nan 4.420 nan 0.000 0.272 155 P C -0.977 176.221 177.300 -0.169 0.000 1.223 155 P CA -0.332 62.672 63.100 -0.160 0.000 0.784 155 P CB 0.751 32.308 31.700 -0.239 0.000 0.923 156 L N 3.381 124.506 121.223 -0.163 0.000 2.372 156 L HA 0.332 4.672 4.340 0.001 0.000 0.273 156 L C -0.162 176.615 176.870 -0.155 0.000 0.989 156 L CA -0.714 54.099 54.840 -0.046 0.000 0.841 156 L CB 0.700 42.816 42.059 0.094 0.000 1.225 156 L HN 0.410 nan 8.230 nan 0.000 0.414 157 H N 5.662 124.782 119.070 0.083 0.000 2.934 157 H HA 0.173 4.730 4.556 0.001 0.000 0.273 157 H C -0.454 174.881 175.328 0.012 0.000 1.121 157 H CA -0.417 55.651 56.048 0.033 0.000 1.451 157 H CB 1.502 31.283 29.762 0.031 0.000 1.469 157 H HN 0.365 nan 8.280 nan 0.000 0.476 158 L N 4.723 125.967 121.223 0.035 0.000 2.265 158 L HA 0.259 4.599 4.340 0.001 0.000 0.288 158 L C 0.323 177.189 176.870 -0.008 0.000 1.058 158 L CA -0.118 54.678 54.840 -0.074 0.000 0.809 158 L CB 0.843 42.717 42.059 -0.309 0.000 1.179 158 L HN 0.706 nan 8.230 nan 0.000 0.429 159 T N 2.252 116.869 114.554 0.106 0.000 2.865 159 T HA 0.964 5.314 4.350 0.001 0.000 0.294 159 T C -0.725 174.151 174.700 0.295 0.000 1.119 159 T CA -0.386 61.804 62.100 0.150 0.000 1.007 159 T CB 1.667 70.522 68.868 -0.020 0.000 1.225 159 T HN 0.938 nan 8.240 nan 0.000 0.515 160 A N 0.718 123.574 122.820 0.060 0.000 2.449 160 A HA 0.747 5.068 4.320 0.001 0.000 0.302 160 A C -0.392 177.139 177.584 -0.089 0.000 1.048 160 A CA -0.867 51.152 52.037 -0.031 0.000 0.708 160 A CB 1.675 20.451 19.000 -0.374 0.000 1.274 160 A HN 0.863 nan 8.150 nan 0.000 0.410 161 T N 2.196 116.750 114.554 -0.000 0.000 2.809 161 T HA 0.561 4.911 4.350 0.001 0.000 0.296 161 T C 0.021 174.498 174.700 -0.372 0.000 1.015 161 T CA -0.257 61.818 62.100 -0.041 0.000 0.954 161 T CB 0.564 69.539 68.868 0.178 0.000 0.950 161 T HN 1.381 nan 8.240 nan 0.000 0.450 162 V N 1.643 121.349 119.914 -0.346 0.000 3.103 162 V HA 0.733 4.854 4.120 0.001 0.000 0.318 162 V C 0.043 175.979 176.094 -0.264 0.000 1.114 162 V CA -1.479 60.618 62.300 -0.338 0.000 1.020 162 V CB 1.574 33.179 31.823 -0.363 0.000 1.085 162 V HN 0.588 nan 8.190 nan 0.000 0.446 163 R N 0.178 120.603 120.500 -0.126 0.000 2.679 163 R HA 0.256 4.596 4.340 0.001 0.000 0.269 163 R C 1.268 177.641 176.300 0.121 0.000 1.076 163 R CA 0.388 56.471 56.100 -0.030 0.000 1.160 163 R CB 0.651 30.975 30.300 0.041 0.000 1.054 163 R HN 1.070 nan 8.270 nan 0.000 0.507 164 C N 1.708 121.099 119.300 0.152 0.000 2.429 164 C HA -0.010 4.451 4.460 0.001 0.000 0.277 164 C C 1.464 176.778 174.990 0.539 0.000 1.262 164 C CA 0.971 60.178 59.018 0.316 0.000 1.733 164 C CB -1.015 26.883 27.740 0.263 0.000 2.010 164 C HN 0.843 nan 8.230 nan 0.000 0.483 165 G N -0.705 108.327 108.800 0.387 0.000 2.353 165 G HA2 0.286 4.247 3.960 0.001 0.000 0.239 165 G HA3 0.286 4.247 3.960 0.001 0.000 0.239 165 G C -1.036 174.061 174.900 0.328 0.000 1.295 165 G CA 0.154 45.452 45.100 0.331 0.000 0.884 165 G HN 0.626 nan 8.290 nan 0.000 0.537 166 Y N 3.837 124.149 120.300 0.021 0.000 2.409 166 Y HA 0.560 5.111 4.550 0.001 0.000 0.343 166 Y C -1.664 174.114 175.900 -0.203 0.000 0.973 166 Y CA -1.987 55.931 58.100 -0.303 0.000 1.064 166 Y CB 1.971 40.077 38.460 -0.589 0.000 1.207 166 Y HN 0.559 nan 8.280 nan 0.000 0.452 167 P HA 0.322 nan 4.420 nan 0.000 0.276 167 P C -2.832 174.081 177.300 -0.646 0.000 1.252 167 P CA -1.204 61.016 63.100 -1.466 0.000 0.802 167 P CB 0.685 31.767 31.700 -1.030 0.000 1.035 168 P HA 0.165 nan 4.420 nan 0.000 0.277 168 P C -0.427 176.782 177.300 -0.152 0.000 1.271 168 P CA -0.350 62.675 63.100 -0.124 0.000 0.795 168 P CB 0.351 32.099 31.700 0.080 0.000 1.101 169 A N 0.484 123.227 122.820 -0.128 0.000 2.507 169 A HA 0.319 4.640 4.320 0.001 0.000 0.235 169 A C 1.789 179.269 177.584 -0.174 0.000 1.070 169 A CA 0.412 52.371 52.037 -0.130 0.000 0.768 169 A CB -0.689 18.236 19.000 -0.124 0.000 1.011 169 A HN 0.617 nan 8.150 nan 0.000 0.502 170 A N 0.986 123.775 122.820 -0.052 0.000 1.903 170 A HA -0.237 4.083 4.320 0.001 0.000 0.219 170 A C 1.776 179.374 177.584 0.024 0.000 1.191 170 A CA 2.536 54.569 52.037 -0.006 0.000 0.638 170 A CB -1.472 17.558 19.000 0.049 0.000 0.823 170 A HN 1.308 nan 8.150 nan 0.000 0.451 171 H N -2.168 116.936 119.070 0.056 0.000 2.423 171 H HA 0.060 4.616 4.556 0.001 0.000 0.297 171 H C 1.551 176.942 175.328 0.105 0.000 1.075 171 H CA 1.259 57.382 56.048 0.125 0.000 1.342 171 H CB -0.569 29.298 29.762 0.175 0.000 1.395 171 H HN 0.148 nan 8.280 nan 0.000 0.530 172 V N 1.039 120.656 119.914 -0.495 0.000 2.407 172 V HA -0.082 4.038 4.120 0.001 0.000 0.245 172 V C 2.777 178.788 176.094 -0.138 0.000 1.041 172 V CA 1.663 63.769 62.300 -0.324 0.000 1.040 172 V CB -0.893 30.709 31.823 -0.369 0.000 0.671 172 V HN 0.770 nan 8.190 nan 0.000 0.455 173 G N -0.293 108.449 108.800 -0.096 0.000 2.422 173 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 173 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 173 G C 1.718 176.650 174.900 0.054 0.000 1.146 173 G CA 0.946 46.043 45.100 -0.005 0.000 0.769 173 G HN 0.413 nan 8.290 nan 0.000 0.547 174 R N 0.471 121.011 120.500 0.066 0.000 2.081 174 R HA 0.018 4.359 4.340 0.001 0.000 0.235 174 R C 2.855 179.245 176.300 0.151 0.000 1.131 174 R CA 1.455 57.624 56.100 0.115 0.000 0.960 174 R CB -0.345 30.039 30.300 0.141 0.000 0.856 174 R HN 0.298 nan 8.270 nan 0.000 0.436 175 A N 1.091 124.007 122.820 0.160 0.000 1.873 175 A HA -0.101 4.219 4.320 0.001 0.000 0.215 175 A C 2.196 179.909 177.584 0.216 0.000 1.186 175 A CA 1.097 53.280 52.037 0.245 0.000 0.616 175 A CB -0.557 18.599 19.000 0.260 0.000 0.823 175 A HN 0.332 nan 8.150 nan 0.000 0.442 176 L N -0.623 120.557 121.223 -0.071 0.000 2.191 176 L HA -0.176 4.165 4.340 0.001 0.000 0.212 176 L C 2.943 179.931 176.870 0.197 0.000 1.103 176 L CA 0.813 55.552 54.840 -0.169 0.000 0.769 176 L CB -0.585 41.208 42.059 -0.445 0.000 0.908 176 L HN 0.450 nan 8.230 nan 0.000 0.438 177 A N 0.371 123.331 122.820 0.232 0.000 2.076 177 A HA -0.203 4.118 4.320 0.001 0.000 0.220 177 A C 2.382 180.095 177.584 0.213 0.000 1.160 177 A CA 1.969 54.153 52.037 0.246 0.000 0.653 177 A CB -0.852 18.246 19.000 0.163 0.000 0.801 177 A HN 0.554 nan 8.150 nan 0.000 0.455 178 T N -3.725 110.961 114.554 0.222 0.000 2.929 178 T HA 0.226 4.576 4.350 0.001 0.000 0.271 178 T C 1.705 176.516 174.700 0.184 0.000 1.085 178 T CA 1.292 63.500 62.100 0.181 0.000 1.125 178 T CB -0.613 68.362 68.868 0.179 0.000 0.874 178 T HN 1.694 nan 8.240 nan 0.000 0.494 179 G N 1.823 110.778 108.800 0.257 0.000 2.189 179 G HA2 -0.293 3.668 3.960 0.001 0.000 0.267 179 G HA3 -0.293 3.668 3.960 0.001 0.000 0.267 179 G C 0.564 175.590 174.900 0.209 0.000 0.975 179 G CA 0.374 45.626 45.100 0.253 0.000 0.644 179 G HN 0.972 nan 8.290 nan 0.000 0.537 180 I N -2.247 118.434 120.570 0.185 0.000 3.861 180 I HA 0.587 4.758 4.170 0.001 0.000 0.329 180 I C 0.451 176.571 176.117 0.005 0.000 1.321 180 I CA -1.820 59.521 61.300 0.069 0.000 1.126 180 I CB -0.583 37.404 38.000 -0.021 0.000 1.018 180 I HN -0.030 nan 8.210 nan 0.000 0.407 181 F N 1.761 121.701 119.950 -0.017 0.000 2.443 181 F HA 0.266 4.794 4.527 0.001 0.000 0.353 181 F C 1.820 177.577 175.800 -0.072 0.000 1.101 181 F CA 0.048 58.008 58.000 -0.065 0.000 1.226 181 F CB 0.914 39.829 39.000 -0.141 0.000 1.140 181 F HN 0.187 nan 8.300 nan 0.000 0.557 182 E N 2.690 122.921 120.200 0.051 0.000 2.076 182 E HA 0.023 4.373 4.350 0.001 0.000 0.190 182 E C -0.006 176.583 176.600 -0.018 0.000 0.979 182 E CA 0.772 57.194 56.400 0.036 0.000 0.807 182 E CB 0.433 30.170 29.700 0.062 0.000 0.761 182 E HN 0.593 nan 8.360 nan 0.000 0.454 183 R N -0.576 119.868 120.500 -0.093 0.000 2.740 183 R HA 0.556 4.896 4.340 0.001 0.000 0.273 183 R C -1.547 174.463 176.300 -0.483 0.000 0.998 183 R CA -0.824 55.108 56.100 -0.281 0.000 0.900 183 R CB 2.622 32.713 30.300 -0.348 0.000 1.223 183 R HN -0.141 nan 8.270 nan 0.000 0.466 184 V N 1.866 121.358 119.914 -0.704 0.000 2.577 184 V HA 0.282 4.403 4.120 0.001 0.000 0.303 184 V C -1.115 174.666 176.094 -0.521 0.000 1.042 184 V CA -0.892 60.968 62.300 -0.734 0.000 0.872 184 V CB 1.779 33.036 31.823 -0.943 0.000 0.998 184 V HN 0.734 nan 8.190 nan 0.000 0.423 185 H N 2.955 121.952 119.070 -0.122 0.000 2.640 185 H HA 0.500 5.056 4.556 0.001 0.000 0.297 185 H C -0.336 174.991 175.328 -0.002 0.000 1.073 185 H CA -0.641 55.444 56.048 0.062 0.000 1.305 185 H CB 1.382 31.230 29.762 0.144 0.000 1.404 185 H HN 0.410 nan 8.280 nan 0.000 0.459 186 V N 5.067 125.104 119.914 0.204 0.000 2.368 186 V HA 0.139 4.259 4.120 0.001 0.000 0.266 186 V C 0.624 176.783 176.094 0.107 0.000 1.045 186 V CA -0.551 61.784 62.300 0.058 0.000 0.899 186 V CB 0.169 32.109 31.823 0.194 0.000 1.006 186 V HN 0.768 nan 8.190 nan 0.000 0.470 187 R N 3.034 123.495 120.500 -0.066 0.000 2.351 187 R HA 0.208 4.549 4.340 0.001 0.000 0.318 187 R C 1.086 177.257 176.300 -0.216 0.000 1.055 187 R CA 0.384 56.322 56.100 -0.270 0.000 0.968 187 R CB 0.532 30.491 30.300 -0.569 0.000 0.974 187 R HN 0.890 nan 8.270 nan 0.000 0.439 188 T N -1.035 113.442 114.554 -0.128 0.000 3.085 188 T HA 0.030 4.381 4.350 0.001 0.000 0.264 188 T C 0.792 175.490 174.700 -0.004 0.000 1.019 188 T CA -0.284 61.806 62.100 -0.017 0.000 0.910 188 T CB 0.058 68.888 68.868 -0.064 0.000 1.059 188 T HN 0.694 nan 8.240 nan 0.000 0.542 189 Y N -0.140 120.178 120.300 0.030 0.000 2.458 189 Y HA 0.573 5.124 4.550 0.001 0.000 0.256 189 Y C 0.284 176.203 175.900 0.030 0.000 1.159 189 Y CA -1.307 56.808 58.100 0.026 0.000 1.261 189 Y CB -0.109 38.367 38.460 0.027 0.000 1.119 189 Y HN 0.029 nan 8.280 nan 0.000 0.524 190 E N 1.249 121.361 120.200 -0.148 0.000 2.374 190 E HA 0.037 4.387 4.350 0.001 0.000 0.260 190 E C 0.987 177.610 176.600 0.038 0.000 1.101 190 E CA 0.607 56.979 56.400 -0.046 0.000 0.907 190 E CB 1.432 31.079 29.700 -0.088 0.000 1.014 190 E HN 0.394 nan 8.360 nan 0.000 0.427 191 S N 0.425 116.156 115.700 0.052 0.000 2.507 191 S HA -0.110 4.360 4.470 0.001 0.000 0.235 191 S C 0.194 174.817 174.600 0.038 0.000 0.988 191 S CA 0.005 58.238 58.200 0.054 0.000 0.944 191 S CB -0.172 63.058 63.200 0.050 0.000 0.762 191 S HN 0.351 nan 8.310 nan 0.000 0.526 192 D N 3.140 123.570 120.400 0.050 0.000 3.434 192 D HA -0.050 4.590 4.640 0.001 0.000 0.215 192 D C 0.087 176.422 176.300 0.058 0.000 1.157 192 D CA 0.908 54.950 54.000 0.069 0.000 0.785 192 D CB 0.094 40.955 40.800 0.101 0.000 1.164 192 D HN 0.531 nan 8.370 nan 0.000 0.580 193 K N 1.928 122.329 120.400 0.001 0.000 2.448 193 K HA -0.011 4.310 4.320 0.001 0.000 0.278 193 K C 0.135 176.737 176.600 0.003 0.000 1.009 193 K CA -0.097 56.087 56.287 -0.170 0.000 0.995 193 K CB 0.316 32.612 32.500 -0.340 0.000 0.917 193 K HN 0.688 nan 8.250 nan 0.000 0.481 194 W N 0.241 121.588 121.300 0.078 0.000 1.277 194 W HA -0.288 4.372 4.660 0.001 0.000 0.236 194 W C 0.022 176.609 176.519 0.114 0.000 0.973 194 W CA -0.347 57.048 57.345 0.083 0.000 0.390 194 W CB -1.627 27.874 29.460 0.067 0.000 1.977 194 W HN 0.515 nan 8.180 nan 0.000 1.223 195 C N 2.543 122.031 119.300 0.314 0.000 3.418 195 C HA 0.494 4.954 4.460 0.001 0.000 0.238 195 C C -0.036 175.107 174.990 0.255 0.000 1.205 195 C CA 0.276 59.472 59.018 0.297 0.000 1.376 195 C CB -1.605 26.309 27.740 0.290 0.000 1.826 195 C HN 0.276 nan 8.230 nan 0.000 0.513 196 N N 0.434 119.298 118.700 0.274 0.000 3.308 196 N HA 0.234 4.974 4.740 0.001 0.000 0.276 196 N C 0.372 176.048 175.510 0.276 0.000 1.533 196 N CA -0.594 52.590 53.050 0.223 0.000 0.878 196 N CB 0.476 39.045 38.487 0.138 0.000 1.566 196 N HN -0.040 nan 8.380 nan 0.000 0.546 197 Q N -0.247 119.632 119.800 0.131 0.000 2.234 197 Q HA -0.019 4.322 4.340 0.001 0.000 0.206 197 Q C 0.570 176.692 176.000 0.205 0.000 0.980 197 Q CA 1.276 57.118 55.803 0.066 0.000 0.869 197 Q CB -0.502 28.197 28.738 -0.065 0.000 0.912 197 Q HN 0.565 nan 8.270 nan 0.000 0.436 198 N N -0.158 118.645 118.700 0.171 0.000 2.250 198 N HA -0.048 4.692 4.740 0.001 0.000 0.181 198 N C 0.240 175.852 175.510 0.169 0.000 1.017 198 N CA 0.432 53.569 53.050 0.144 0.000 0.866 198 N CB 0.389 38.930 38.487 0.090 0.000 0.985 198 N HN 0.110 nan 8.380 nan 0.000 0.429 199 L N -1.573 119.771 121.223 0.202 0.000 2.588 199 L HA 0.447 4.788 4.340 0.001 0.000 0.263 199 L C 0.331 177.363 176.870 0.269 0.000 0.935 199 L CA 0.249 55.216 54.840 0.211 0.000 0.891 199 L CB 1.548 43.696 42.059 0.148 0.000 1.318 199 L HN 0.251 nan 8.230 nan 0.000 0.409 200 G N 3.475 112.419 108.800 0.240 0.000 2.217 200 G HA2 -0.316 3.645 3.960 0.001 0.000 0.246 200 G HA3 -0.316 3.645 3.960 0.001 0.000 0.246 200 G C 0.852 175.887 174.900 0.224 0.000 0.990 200 G CA 0.792 46.025 45.100 0.222 0.000 0.627 200 G HN 1.208 nan 8.290 nan 0.000 0.522 201 W N 1.144 122.545 121.300 0.168 0.000 2.374 201 W HA 0.043 4.703 4.660 0.001 0.000 0.288 201 W C 1.429 178.083 176.519 0.225 0.000 1.218 201 W CA 1.475 58.937 57.345 0.195 0.000 1.245 201 W CB -0.758 28.792 29.460 0.150 0.000 1.126 201 W HN 0.470 nan 8.180 nan 0.000 0.545 202 E N 0.782 120.418 120.200 -0.940 0.000 2.077 202 E HA -0.117 4.234 4.350 0.001 0.000 0.193 202 E C 2.678 179.130 176.600 -0.247 0.000 0.989 202 E CA 1.561 57.400 56.400 -0.935 0.000 0.800 202 E CB -0.684 28.493 29.700 -0.872 0.000 0.746 202 E HN 0.418 nan 8.360 nan 0.000 0.452 203 G N 1.400 110.126 108.800 -0.123 0.000 2.418 203 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 203 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 203 G C 1.778 176.701 174.900 0.039 0.000 1.158 203 G CA 1.232 46.313 45.100 -0.032 0.000 0.771 203 G HN 0.389 nan 8.290 nan 0.000 0.545 204 S N -0.675 115.118 115.700 0.155 0.000 2.383 204 S HA -0.153 4.318 4.470 0.001 0.000 0.227 204 S C 2.087 176.897 174.600 0.349 0.000 1.026 204 S CA 1.210 59.573 58.200 0.271 0.000 0.981 204 S CB -0.756 62.712 63.200 0.446 0.000 0.818 204 S HN 0.614 nan 8.310 nan 0.000 0.472 205 W N 2.913 124.317 121.300 0.174 0.000 2.338 205 W HA -0.165 4.496 4.660 0.001 0.000 0.304 205 W C 1.109 177.622 176.519 -0.010 0.000 1.212 205 W CA 1.804 59.244 57.345 0.159 0.000 1.264 205 W CB -0.408 29.129 29.460 0.128 0.000 1.142 205 W HN 0.333 nan 8.180 nan 0.000 0.512 206 D N 0.344 120.756 120.400 0.020 0.000 2.104 206 D HA -0.199 4.442 4.640 0.001 0.000 0.194 206 D C 2.016 178.139 176.300 -0.294 0.000 0.994 206 D CA 1.822 55.742 54.000 -0.133 0.000 0.830 206 D CB -0.357 40.390 40.800 -0.089 0.000 0.959 206 D HN 0.281 nan 8.370 nan 0.000 0.452 207 K N -0.262 119.932 120.400 -0.343 0.000 2.025 207 K HA -0.139 4.181 4.320 0.001 0.000 0.207 207 K C 2.294 178.343 176.600 -0.919 0.000 1.049 207 K CA 0.891 56.772 56.287 -0.678 0.000 0.933 207 K CB -0.230 31.776 32.500 -0.823 0.000 0.714 207 K HN 0.208 nan 8.250 nan 0.000 0.438 208 W N 1.488 122.347 121.300 -0.735 0.000 2.333 208 W HA -0.237 4.423 4.660 0.001 0.000 0.316 208 W C 2.835 178.764 176.519 -0.983 0.000 1.215 208 W CA 2.003 58.957 57.345 -0.651 0.000 1.278 208 W CB -0.816 28.341 29.460 -0.505 0.000 1.154 208 W HN 0.229 nan 8.180 nan 0.000 0.486 209 T N -2.156 111.793 114.554 -1.008 0.000 2.788 209 T HA -0.142 4.209 4.350 0.001 0.000 0.268 209 T C 1.766 176.215 174.700 -0.418 0.000 1.044 209 T CA 1.482 62.992 62.100 -0.983 0.000 1.139 209 T CB -0.893 67.469 68.868 -0.844 0.000 0.867 209 T HN 0.115 nan 8.240 nan 0.000 0.454 210 A N 1.565 124.159 122.820 -0.377 0.000 1.968 210 A HA 0.505 4.826 4.320 0.001 0.000 0.217 210 A C 2.709 180.140 177.584 -0.255 0.000 1.169 210 A CA 1.385 53.266 52.037 -0.259 0.000 0.638 210 A CB -1.117 17.727 19.000 -0.259 0.000 0.812 210 A HN 0.729 nan 8.150 nan 0.000 0.446 211 A N -1.975 120.629 122.820 -0.360 0.000 2.066 211 A HA 0.187 4.507 4.320 0.001 0.000 0.218 211 A C 0.485 177.710 177.584 -0.599 0.000 1.157 211 A CA 0.666 52.409 52.037 -0.490 0.000 0.670 211 A CB -0.286 18.341 19.000 -0.621 0.000 0.804 211 A HN 0.502 nan 8.150 nan 0.000 0.453 212 Y N -1.412 118.957 120.300 0.115 0.000 2.584 212 Y HA 0.330 4.881 4.550 0.001 0.000 0.358 212 Y C -2.099 173.947 175.900 0.243 0.000 1.028 212 Y CA -2.256 55.992 58.100 0.245 0.000 1.148 212 Y CB 0.755 39.485 38.460 0.451 0.000 1.126 212 Y HN 0.142 nan 8.280 nan 0.000 0.658 213 P HA -0.236 nan 4.420 nan 0.000 0.217 213 P C 1.367 178.777 177.300 0.182 0.000 1.148 213 P CA 1.992 65.183 63.100 0.153 0.000 0.828 213 P CB 0.436 32.182 31.700 0.077 0.000 0.783 214 A N -2.003 120.935 122.820 0.197 0.000 2.208 214 A HA 0.078 4.399 4.320 0.001 0.000 0.209 214 A C 0.977 178.659 177.584 0.163 0.000 1.161 214 A CA 0.859 52.993 52.037 0.162 0.000 0.782 214 A CB -0.794 18.292 19.000 0.144 0.000 0.816 214 A HN 0.131 nan 8.150 nan 0.000 0.477 215 T N 0.637 115.319 114.554 0.213 0.000 2.859 215 T HA 0.447 4.798 4.350 0.001 0.000 0.281 215 T C -0.074 174.669 174.700 0.072 0.000 1.005 215 T CA -0.495 61.656 62.100 0.086 0.000 1.025 215 T CB 1.226 70.066 68.868 -0.047 0.000 0.977 215 T HN 0.336 nan 8.240 nan 0.000 0.458 216 R N 1.489 121.977 120.500 -0.019 0.000 2.308 216 R HA 0.435 4.775 4.340 0.001 0.000 0.305 216 R C -0.957 175.295 176.300 -0.080 0.000 1.053 216 R CA -0.308 55.832 56.100 0.066 0.000 0.957 216 R CB 0.614 30.986 30.300 0.120 0.000 1.022 216 R HN 0.478 nan 8.270 nan 0.000 0.461 217 F N 2.465 122.474 119.950 0.097 0.000 2.436 217 F HA 0.328 4.855 4.527 0.001 0.000 0.340 217 F C -0.355 175.667 175.800 0.371 0.000 1.113 217 F CA -0.578 57.504 58.000 0.137 0.000 1.022 217 F CB 1.030 39.891 39.000 -0.233 0.000 1.128 217 F HN 0.330 nan 8.300 nan 0.000 0.466 218 Y N 1.930 122.438 120.300 0.346 0.000 2.360 218 Y HA 0.518 5.069 4.550 0.001 0.000 0.337 218 Y C -0.247 175.964 175.900 0.519 0.000 1.039 218 Y CA -1.358 56.959 58.100 0.360 0.000 1.109 218 Y CB 1.579 40.250 38.460 0.352 0.000 1.201 218 Y HN 0.160 nan 8.280 nan 0.000 0.458 219 V N 3.333 123.517 119.914 0.451 0.000 2.408 219 V HA 0.399 4.520 4.120 0.001 0.000 0.267 219 V C 0.600 176.864 176.094 0.282 0.000 1.047 219 V CA -0.669 61.761 62.300 0.218 0.000 0.937 219 V CB 0.647 32.391 31.823 -0.131 0.000 0.999 219 V HN 0.943 nan 8.190 nan 0.000 0.472 220 G N 5.923 114.913 108.800 0.316 0.000 2.333 220 G HA2 0.606 4.567 3.960 0.001 0.000 0.290 220 G HA3 0.606 4.567 3.960 0.001 0.000 0.290 220 G C -0.773 174.395 174.900 0.446 0.000 1.150 220 G CA -0.345 45.007 45.100 0.420 0.000 0.895 220 G HN 0.584 nan 8.290 nan 0.000 0.444 221 L N 1.071 122.528 121.223 0.389 0.000 2.354 221 L HA 0.563 4.903 4.340 0.001 0.000 0.264 221 L C 0.405 177.286 176.870 0.019 0.000 1.008 221 L CA -0.992 54.005 54.840 0.261 0.000 0.819 221 L CB 2.628 44.826 42.059 0.232 0.000 1.339 221 L HN 0.484 nan 8.230 nan 0.000 0.420 222 T N 0.086 114.536 114.554 -0.173 0.000 2.875 222 T HA 0.517 4.867 4.350 0.001 0.000 0.284 222 T C 0.619 175.240 174.700 -0.133 0.000 0.995 222 T CA 0.021 61.944 62.100 -0.296 0.000 1.060 222 T CB 1.516 70.169 68.868 -0.358 0.000 0.967 222 T HN 0.707 nan 8.240 nan 0.000 0.476 223 A N 3.154 125.945 122.820 -0.049 0.000 2.308 223 A HA 0.254 4.575 4.320 0.001 0.000 0.217 223 A C 0.725 178.181 177.584 -0.214 0.000 1.216 223 A CA -0.133 51.843 52.037 -0.101 0.000 0.864 223 A CB -0.167 18.960 19.000 0.212 0.000 0.902 223 A HN 0.781 nan 8.150 nan 0.000 0.499 224 D N 1.224 121.351 120.400 -0.454 0.000 2.393 224 D HA 0.149 4.789 4.640 0.001 0.000 0.232 224 D C 0.324 176.163 176.300 -0.770 0.000 1.192 224 D CA -0.275 53.212 54.000 -0.854 0.000 0.882 224 D CB 0.613 40.520 40.800 -1.488 0.000 1.038 224 D HN 0.348 nan 8.370 nan 0.000 0.499 225 D N 2.924 122.686 120.400 -1.064 0.000 2.392 225 D HA -0.144 4.496 4.640 0.001 0.000 0.228 225 D C 0.750 176.531 176.300 -0.864 0.000 1.003 225 D CA 0.533 53.489 54.000 -1.740 0.000 0.917 225 D CB 0.227 39.933 40.800 -1.824 0.000 0.890 225 D HN 0.225 nan 8.370 nan 0.000 0.532 226 K N 0.012 120.079 120.400 -0.555 0.000 2.356 226 K HA 0.071 4.392 4.320 0.001 0.000 0.195 226 K C 0.853 177.252 176.600 -0.334 0.000 1.037 226 K CA -0.041 56.030 56.287 -0.360 0.000 1.014 226 K CB 0.153 32.484 32.500 -0.282 0.000 0.815 226 K HN 0.140 nan 8.250 nan 0.000 0.507 227 S N 1.128 116.643 115.700 -0.308 0.000 2.568 227 S HA -0.012 4.459 4.470 0.001 0.000 0.282 227 S C 1.036 175.572 174.600 -0.106 0.000 1.338 227 S CA -0.331 57.737 58.200 -0.220 0.000 1.045 227 S CB 0.405 63.538 63.200 -0.111 0.000 0.873 227 S HN 0.257 nan 8.310 nan 0.000 0.516 228 H N 2.604 121.705 119.070 0.052 0.000 2.546 228 H HA 0.069 4.626 4.556 0.001 0.000 0.277 228 H C 0.989 176.378 175.328 0.103 0.000 1.004 228 H CA 0.713 56.804 56.048 0.072 0.000 1.231 228 H CB 0.265 30.054 29.762 0.044 0.000 1.382 228 H HN 0.597 nan 8.280 nan 0.000 0.580 229 Q N -0.743 119.178 119.800 0.201 0.000 2.247 229 Q HA -0.009 4.332 4.340 0.001 0.000 0.204 229 Q C 0.144 176.242 176.000 0.163 0.000 0.872 229 Q CA -0.370 55.537 55.803 0.174 0.000 0.951 229 Q CB 0.022 28.868 28.738 0.180 0.000 1.099 229 Q HN 0.349 nan 8.270 nan 0.000 0.501 230 W N 1.587 122.871 121.300 -0.028 0.000 2.210 230 W HA 0.180 4.841 4.660 0.001 0.000 0.330 230 W C -0.417 176.104 176.519 0.002 0.000 1.334 230 W CA -0.086 57.207 57.345 -0.087 0.000 1.227 230 W CB 0.637 30.006 29.460 -0.152 0.000 1.178 230 W HN -0.274 nan 8.180 nan 0.000 0.560 231 V N 7.667 127.161 119.914 -0.699 0.000 2.357 231 V HA 0.061 4.181 4.120 0.001 0.000 0.284 231 V C 0.511 176.000 176.094 -1.009 0.000 1.018 231 V CA -1.017 60.950 62.300 -0.555 0.000 0.841 231 V CB 0.570 32.242 31.823 -0.251 0.000 0.991 231 V HN 0.508 nan 8.190 nan 0.000 0.437 232 H N 7.505 126.035 119.070 -0.900 0.000 2.897 232 H HA 0.074 4.631 4.556 0.001 0.000 0.347 232 H C -1.799 173.382 175.328 -0.245 0.000 1.068 232 H CA -1.072 54.529 56.048 -0.745 0.000 1.426 232 H CB 1.854 31.516 29.762 -0.166 0.000 1.410 232 H HN 0.341 nan 8.280 nan 0.000 0.597 233 P HA -0.215 nan 4.420 nan 0.000 0.218 233 P C 1.437 178.873 177.300 0.227 0.000 1.154 233 P CA 2.183 65.310 63.100 0.045 0.000 0.872 233 P CB 0.127 31.825 31.700 -0.004 0.000 0.790 234 K N -0.960 119.716 120.400 0.460 0.000 2.147 234 K HA -0.121 4.200 4.320 0.001 0.000 0.205 234 K C 1.594 178.373 176.600 0.298 0.000 1.049 234 K CA 1.222 57.722 56.287 0.354 0.000 0.936 234 K CB -0.258 32.435 32.500 0.321 0.000 0.722 234 K HN 0.029 nan 8.250 nan 0.000 0.446 235 N N 0.129 118.958 118.700 0.214 0.000 2.457 235 N HA -0.073 4.668 4.740 0.001 0.000 0.180 235 N C 1.518 177.070 175.510 0.070 0.000 1.050 235 N CA 0.563 53.691 53.050 0.130 0.000 0.906 235 N CB 0.273 38.804 38.487 0.074 0.000 0.968 235 N HN 0.009 nan 8.380 nan 0.000 0.445 236 V N 0.303 120.241 119.914 0.040 0.000 2.407 236 V HA -0.171 3.950 4.120 0.001 0.000 0.245 236 V C 1.982 178.012 176.094 -0.107 0.000 1.041 236 V CA 1.019 63.318 62.300 -0.002 0.000 1.040 236 V CB -0.614 31.256 31.823 0.078 0.000 0.671 236 V HN 0.194 nan 8.190 nan 0.000 0.455 237 Y N 0.325 120.360 120.300 -0.441 0.000 2.114 237 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 237 Y C 2.232 177.819 175.900 -0.520 0.000 1.143 237 Y CA 1.873 59.489 58.100 -0.807 0.000 1.135 237 Y CB -0.360 37.414 38.460 -1.144 0.000 0.980 237 Y HN 0.331 nan 8.280 nan 0.000 0.499 238 Y N -1.123 119.051 120.300 -0.209 0.000 2.517 238 Y HA 0.185 4.735 4.550 0.001 0.000 0.281 238 Y C 2.108 177.924 175.900 -0.140 0.000 1.125 238 Y CA 0.492 58.464 58.100 -0.215 0.000 1.283 238 Y CB 0.087 38.512 38.460 -0.059 0.000 1.042 238 Y HN 0.163 nan 8.280 nan 0.000 0.547 239 G N -1.115 107.711 108.800 0.044 0.000 2.531 239 G HA2 -0.016 3.944 3.960 0.001 0.000 0.210 239 G HA3 -0.016 3.944 3.960 0.001 0.000 0.210 239 G C 1.368 176.315 174.900 0.078 0.000 1.547 239 G CA 0.510 45.651 45.100 0.069 0.000 0.740 239 G HN -0.018 nan 8.290 nan 0.000 0.611 240 V N 2.345 122.312 119.914 0.089 0.000 2.231 240 V HA -0.203 3.918 4.120 0.001 0.000 0.250 240 V C 3.388 179.490 176.094 0.013 0.000 1.058 240 V CA 2.730 65.083 62.300 0.089 0.000 1.022 240 V CB -1.220 30.519 31.823 -0.140 0.000 0.640 240 V HN 0.494 nan 8.190 nan 0.000 0.445 241 A N 0.533 123.313 122.820 -0.067 0.000 1.865 241 A HA -0.155 4.165 4.320 0.001 0.000 0.217 241 A C 0.665 178.132 177.584 -0.194 0.000 1.191 241 A CA 2.377 54.340 52.037 -0.122 0.000 0.623 241 A CB -2.044 16.900 19.000 -0.092 0.000 0.826 241 A HN 0.554 nan 8.150 nan 0.000 0.444 242 P HA -0.106 nan 4.420 nan 0.000 0.215 242 P C 1.636 178.867 177.300 -0.115 0.000 1.153 242 P CA 1.396 64.392 63.100 -0.175 0.000 0.853 242 P CB -0.113 31.480 31.700 -0.177 0.000 0.788 243 V N 0.060 119.941 119.914 -0.055 0.000 2.307 243 V HA -0.236 3.885 4.120 0.001 0.000 0.245 243 V C 2.458 178.528 176.094 -0.041 0.000 1.045 243 V CA 2.269 64.547 62.300 -0.036 0.000 1.024 243 V CB -1.719 30.092 31.823 -0.019 0.000 0.651 243 V HN 0.094 nan 8.190 nan 0.000 0.449 244 A N -0.692 122.080 122.820 -0.080 0.000 1.902 244 A HA -0.267 4.054 4.320 0.001 0.000 0.217 244 A C 2.084 179.706 177.584 0.064 0.000 1.181 244 A CA 1.688 53.628 52.037 -0.162 0.000 0.623 244 A CB -0.499 18.308 19.000 -0.322 0.000 0.818 244 A HN 0.627 nan 8.150 nan 0.000 0.443 245 Q N -0.396 119.204 119.800 -0.333 0.000 2.541 245 Q HA -0.040 4.301 4.340 0.001 0.000 0.215 245 Q C 1.505 177.466 176.000 -0.066 0.000 0.977 245 Q CA 0.725 56.269 55.803 -0.431 0.000 0.934 245 Q CB -0.076 28.307 28.738 -0.591 0.000 0.988 245 Q HN 0.623 nan 8.270 nan 0.000 0.521 246 K N 0.300 120.717 120.400 0.029 0.000 2.288 246 K HA -0.021 4.300 4.320 0.001 0.000 0.201 246 K C 0.198 176.865 176.600 0.112 0.000 1.048 246 K CA 0.581 56.901 56.287 0.055 0.000 0.956 246 K CB 0.277 32.805 32.500 0.047 0.000 0.746 246 K HN -0.015 nan 8.250 nan 0.000 0.461 247 K N 1.628 122.158 120.400 0.216 0.000 2.218 247 K HA 0.024 4.345 4.320 0.001 0.000 0.276 247 K C 0.318 177.038 176.600 0.200 0.000 1.022 247 K CA 0.086 56.491 56.287 0.197 0.000 0.946 247 K CB 0.856 33.494 32.500 0.230 0.000 1.000 247 K HN -0.018 nan 8.250 nan 0.000 0.468 248 D N 1.227 121.707 120.400 0.134 0.000 2.178 248 D HA -0.151 4.490 4.640 0.001 0.000 0.201 248 D C 0.790 177.196 176.300 0.176 0.000 0.980 248 D CA 1.264 55.344 54.000 0.133 0.000 0.842 248 D CB 0.159 41.012 40.800 0.089 0.000 0.948 248 D HN 0.533 nan 8.370 nan 0.000 0.472 249 N N 0.031 118.847 118.700 0.193 0.000 2.327 249 N HA -0.100 4.641 4.740 0.001 0.000 0.231 249 N C -0.179 175.520 175.510 0.314 0.000 1.130 249 N CA -0.486 52.704 53.050 0.234 0.000 0.845 249 N CB -0.980 37.656 38.487 0.247 0.000 1.073 249 N HN 0.179 nan 8.380 nan 0.000 0.496 250 Y N 0.603 121.049 120.300 0.244 0.000 2.442 250 Y HA 0.458 5.008 4.550 0.001 0.000 0.330 250 Y C 1.268 177.269 175.900 0.168 0.000 1.129 250 Y CA 0.200 58.497 58.100 0.328 0.000 1.365 250 Y CB 0.972 39.628 38.460 0.326 0.000 1.233 250 Y HN 0.093 nan 8.280 nan 0.000 0.529 251 G N 2.546 110.948 108.800 -0.664 0.000 2.748 251 G HA2 0.475 4.436 3.960 0.001 0.000 0.204 251 G HA3 0.475 4.436 3.960 0.001 0.000 0.204 251 G C 0.285 174.342 174.900 -1.405 0.000 1.095 251 G CA 0.299 44.948 45.100 -0.752 0.000 0.775 251 G HN 1.287 nan 8.290 nan 0.000 0.531 252 G N -0.646 106.994 108.800 -1.934 0.000 2.368 252 G HA2 0.295 4.255 3.960 0.001 0.000 0.269 252 G HA3 0.295 4.255 3.960 0.001 0.000 0.269 252 G C -1.840 172.748 174.900 -0.520 0.000 1.291 252 G CA -0.820 43.581 45.100 -1.164 0.000 0.903 252 G HN 0.248 nan 8.290 nan 0.000 0.483 253 I N 1.295 121.862 120.570 -0.005 0.000 2.474 253 I HA 0.553 4.724 4.170 0.001 0.000 0.294 253 I C -0.016 176.367 176.117 0.445 0.000 1.005 253 I CA -0.806 60.649 61.300 0.259 0.000 1.113 253 I CB 1.988 40.112 38.000 0.207 0.000 1.289 253 I HN 0.510 nan 8.210 nan 0.000 0.436 254 M N 7.376 127.246 119.600 0.451 0.000 2.336 254 M HA 0.560 5.041 4.480 0.001 0.000 0.342 254 M C -1.884 174.630 176.300 0.357 0.000 1.128 254 M CA -0.539 54.982 55.300 0.369 0.000 1.016 254 M CB 1.621 34.414 32.600 0.321 0.000 1.665 254 M HN 0.484 nan 8.290 nan 0.000 0.445 255 L N 4.651 126.071 121.223 0.328 0.000 2.346 255 L HA 0.530 4.871 4.340 0.001 0.000 0.276 255 L C -1.257 175.823 176.870 0.350 0.000 1.006 255 L CA -0.612 54.428 54.840 0.334 0.000 0.817 255 L CB 2.279 44.538 42.059 0.334 0.000 1.272 255 L HN 0.712 nan 8.230 nan 0.000 0.421 256 W N 5.576 126.930 121.300 0.089 0.000 2.362 256 W HA 0.360 5.021 4.660 0.001 0.000 0.316 256 W C -1.394 175.229 176.519 0.174 0.000 1.024 256 W CA -0.414 56.974 57.345 0.073 0.000 1.270 256 W CB 1.599 30.971 29.460 -0.146 0.000 1.273 256 W HN 0.724 nan 8.180 nan 0.000 0.424 257 D N 3.123 123.571 120.400 0.080 0.000 2.895 257 D HA 0.256 4.896 4.640 0.001 0.000 0.320 257 D C 0.875 177.135 176.300 -0.066 0.000 1.249 257 D CA -0.577 53.262 54.000 -0.268 0.000 0.997 257 D CB 0.721 40.957 40.800 -0.939 0.000 1.430 257 D HN 0.177 nan 8.370 nan 0.000 0.558 258 R N -0.745 119.689 120.500 -0.110 0.000 2.091 258 R HA -0.160 4.181 4.340 0.001 0.000 0.238 258 R C 2.144 178.474 176.300 0.050 0.000 1.136 258 R CA 1.725 57.833 56.100 0.013 0.000 0.959 258 R CB -1.547 28.818 30.300 0.108 0.000 0.856 258 R HN 0.550 nan 8.270 nan 0.000 0.437 259 Y N 0.054 120.243 120.300 -0.184 0.000 2.053 259 Y HA -0.262 4.288 4.550 0.001 0.000 0.277 259 Y C 1.738 177.559 175.900 -0.131 0.000 1.159 259 Y CA 2.319 60.277 58.100 -0.237 0.000 1.125 259 Y CB -0.674 37.492 38.460 -0.491 0.000 0.969 259 Y HN 0.074 nan 8.280 nan 0.000 0.492 260 F N 0.445 120.400 119.950 0.008 0.000 2.134 260 F HA -0.148 4.380 4.527 0.001 0.000 0.299 260 F C 2.377 178.141 175.800 -0.061 0.000 1.097 260 F CA 1.810 59.768 58.000 -0.070 0.000 1.264 260 F CB -1.195 37.829 39.000 0.039 0.000 1.001 260 F HN 0.156 nan 8.300 nan 0.000 0.479 261 D N 0.144 120.676 120.400 0.221 0.000 2.144 261 D HA -0.184 4.456 4.640 0.001 0.000 0.199 261 D C 2.190 178.575 176.300 0.142 0.000 0.984 261 D CA 1.128 55.267 54.000 0.231 0.000 0.834 261 D CB -0.141 40.846 40.800 0.311 0.000 0.955 261 D HN 0.176 nan 8.370 nan 0.000 0.465 262 K N -0.258 120.180 120.400 0.064 0.000 2.148 262 K HA -0.111 4.210 4.320 0.001 0.000 0.204 262 K C 1.995 178.566 176.600 -0.048 0.000 1.050 262 K CA 1.019 57.312 56.287 0.010 0.000 0.942 262 K CB 0.086 32.570 32.500 -0.027 0.000 0.724 262 K HN 0.226 nan 8.250 nan 0.000 0.446 263 Q N -0.830 118.903 119.800 -0.112 0.000 2.331 263 Q HA -0.046 4.294 4.340 0.001 0.000 0.203 263 Q C 1.487 177.458 176.000 -0.048 0.000 0.944 263 Q CA 1.540 57.272 55.803 -0.118 0.000 0.892 263 Q CB 0.568 29.186 28.738 -0.199 0.000 0.983 263 Q HN 0.458 nan 8.270 nan 0.000 0.482 264 T N -3.694 110.862 114.554 0.004 0.000 2.985 264 T HA 0.107 4.457 4.350 0.001 0.000 0.254 264 T C 0.564 175.329 174.700 0.108 0.000 1.021 264 T CA -0.223 61.895 62.100 0.031 0.000 0.957 264 T CB 0.247 69.120 68.868 0.009 0.000 1.047 264 T HN 0.092 nan 8.240 nan 0.000 0.511 265 N N 0.533 119.303 118.700 0.117 0.000 2.725 265 N HA -0.213 4.527 4.740 0.001 0.000 0.249 265 N C 0.154 175.772 175.510 0.180 0.000 1.103 265 N CA 0.794 53.914 53.050 0.116 0.000 0.707 265 N CB -1.607 36.917 38.487 0.062 0.000 1.043 265 N HN 0.532 nan 8.380 nan 0.000 0.553 266 Y N 1.810 122.176 120.300 0.110 0.000 2.114 266 Y HA -0.256 4.295 4.550 0.001 0.000 0.282 266 Y C 2.535 178.487 175.900 0.088 0.000 1.165 266 Y CA 2.381 60.570 58.100 0.148 0.000 1.148 266 Y CB -0.492 38.108 38.460 0.234 0.000 0.972 266 Y HN 0.381 nan 8.280 nan 0.000 0.504 267 S N -1.714 114.047 115.700 0.103 0.000 2.474 267 S HA -0.157 4.314 4.470 0.001 0.000 0.235 267 S C 2.118 176.651 174.600 -0.112 0.000 0.997 267 S CA 1.048 59.220 58.200 -0.047 0.000 0.949 267 S CB -0.736 62.476 63.200 0.020 0.000 0.766 267 S HN 0.394 nan 8.310 nan 0.000 0.517 268 S N 1.848 117.514 115.700 -0.056 0.000 2.387 268 S HA 0.021 4.491 4.470 0.001 0.000 0.230 268 S C 1.649 176.240 174.600 -0.014 0.000 1.035 268 S CA 1.610 59.793 58.200 -0.028 0.000 1.014 268 S CB -0.393 62.802 63.200 -0.008 0.000 0.836 268 S HN 0.531 nan 8.310 nan 0.000 0.466 269 L N -0.615 120.523 121.223 -0.141 0.000 2.286 269 L HA 0.173 4.514 4.340 0.001 0.000 0.203 269 L C 1.960 178.444 176.870 -0.643 0.000 1.068 269 L CA 0.207 54.867 54.840 -0.299 0.000 0.811 269 L CB -0.351 41.563 42.059 -0.241 0.000 0.989 269 L HN 0.197 nan 8.230 nan 0.000 0.467 270 I N 1.341 121.575 120.570 -0.559 0.000 2.248 270 I HA -0.326 3.845 4.170 0.001 0.000 0.248 270 I C 2.550 178.453 176.117 -0.356 0.000 1.107 270 I CA 1.630 62.615 61.300 -0.525 0.000 1.373 270 I CB -0.472 37.240 38.000 -0.479 0.000 1.055 270 I HN 0.298 nan 8.210 nan 0.000 0.418 271 K N -0.731 119.504 120.400 -0.276 0.000 2.280 271 K HA -0.210 4.110 4.320 0.001 0.000 0.202 271 K C 1.801 178.207 176.600 -0.324 0.000 1.047 271 K CA 1.686 57.818 56.287 -0.260 0.000 0.942 271 K CB -0.668 31.638 32.500 -0.323 0.000 0.739 271 K HN 0.290 nan 8.250 nan 0.000 0.457 272 Y N -0.306 119.789 120.300 -0.341 0.000 2.519 272 Y HA -0.014 4.536 4.550 0.001 0.000 0.287 272 Y C 1.027 176.927 175.900 0.000 0.000 1.128 272 Y CA 0.448 58.422 58.100 -0.210 0.000 1.282 272 Y CB 0.166 38.472 38.460 -0.257 0.000 1.027 272 Y HN 0.053 nan 8.280 nan 0.000 0.551 273 Y N -1.337 119.042 120.300 0.132 0.000 2.478 273 Y HA 0.465 5.016 4.550 0.001 0.000 0.261 273 Y C 1.428 177.365 175.900 0.061 0.000 1.127 273 Y CA -0.888 57.273 58.100 0.102 0.000 1.288 273 Y CB -0.921 37.594 38.460 0.091 0.000 1.084 273 Y HN -0.082 nan 8.280 nan 0.000 0.530 274 A N 0.000 122.920 122.820 0.167 0.000 2.254 274 A HA 0.000 4.321 4.320 0.001 0.000 0.244 274 A CA 0.000 52.146 52.037 0.182 0.000 0.836 274 A CB 0.000 19.063 19.000 0.105 0.000 0.831 274 A HN 0.000 nan 8.150 nan 0.000 0.486