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 2r4p_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGFQLNEFSS SGLGRAYSGE GAIADDAGNV SRNPALITMF DRPTFSAGAV DATA SEQUENCE YIDPDVNISG TSPSGRSLKA DNIAPTAWVP NMHFVAPIND QFGWGASITS DATA SEQUENCE NYGLATEFND TYAGGSVGGT TDLETMNLNL SGAYRLNNAW SFGLGFNAVY DATA SEQUENCE ARAKIERFAG DLGQLVAGQI MQSPAGQTQQ GQALAATANG IDSNTKTAHL DATA SEQUENCE NGNQWGFGWN AEILYELDKN NRYALTYRSE VKIDFKGNYS SDLNRAFNXX DATA SEQUENCE XLPIPTATGG ATQSGYLTLN LPEMWEVSGY NRVDPQWAIH YSLAYTSWSQ DATA SEQUENCE FQQLKATSTS GDTLFQKHEG FKDAYRIALG TTYYYDDNWT FRTGIAFDDS DATA SEQUENCE PVPAQNRSIS IPDQDRFWLS AGTTYAFNKD ASVDVGVSYM HGQSVKINEG DATA SEQUENCE PYQFESEGKA WLFGTNFNYA F 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 0.000 177.384 177.584 -0.334 0.000 1.274 1 A CA 0.000 51.937 52.037 -0.167 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 G N 1.122 109.461 108.800 -0.769 0.000 2.808 2 G HA2 0.166 4.128 3.960 0.003 0.000 0.211 2 G HA3 0.166 4.128 3.960 0.003 0.000 0.211 2 G C 0.716 175.468 174.900 -0.247 0.000 1.364 2 G CA 1.678 46.337 45.100 -0.735 0.000 0.824 2 G HN 1.601 nan 8.290 nan 0.000 0.630 3 F N 0.033 119.969 119.950 -0.024 0.000 2.850 3 F HA 0.585 5.114 4.527 0.003 0.000 0.306 3 F C 0.417 176.387 175.800 0.284 0.000 1.162 3 F CA -0.963 57.115 58.000 0.128 0.000 1.327 3 F CB -0.119 38.946 39.000 0.109 0.000 0.953 3 F HN 0.073 nan 8.300 nan 0.000 0.507 4 Q N 1.946 121.873 119.800 0.211 0.000 2.260 4 Q HA 0.652 4.994 4.340 0.003 0.000 0.242 4 Q C -1.098 174.889 176.000 -0.021 0.000 0.932 4 Q CA -0.614 55.216 55.803 0.044 0.000 0.891 4 Q CB 1.792 30.555 28.738 0.043 0.000 1.222 4 Q HN 0.564 nan 8.270 nan 0.000 0.453 5 L N 2.313 123.450 121.223 -0.143 0.000 2.381 5 L HA 0.416 4.758 4.340 0.003 0.000 0.268 5 L C 0.251 177.017 176.870 -0.173 0.000 0.997 5 L CA -0.627 54.161 54.840 -0.088 0.000 0.818 5 L CB 1.857 43.890 42.059 -0.044 0.000 1.310 5 L HN 0.693 nan 8.230 nan 0.000 0.416 6 N N 0.449 119.026 118.700 -0.205 0.000 2.184 6 N HA 0.028 4.770 4.740 0.003 0.000 0.206 6 N C -0.465 174.594 175.510 -0.752 0.000 1.151 6 N CA 0.015 52.759 53.050 -0.511 0.000 0.878 6 N CB 0.858 38.873 38.487 -0.786 0.000 1.014 6 N HN 0.566 nan 8.380 nan 0.000 0.512 7 E N 1.131 121.143 120.200 -0.314 0.000 1.858 7 E HA -0.003 4.349 4.350 0.003 0.000 0.278 7 E C 0.478 177.076 176.600 -0.003 0.000 1.172 7 E CA -0.131 56.192 56.400 -0.128 0.000 1.127 7 E CB -0.800 28.905 29.700 0.008 0.000 1.084 7 E HN 0.400 nan 8.360 nan 0.000 0.455 8 F N -0.711 119.268 119.950 0.049 0.000 2.720 8 F HA 0.351 4.879 4.527 0.003 0.000 0.301 8 F C 0.321 176.263 175.800 0.236 0.000 1.103 8 F CA -0.479 57.602 58.000 0.135 0.000 1.291 8 F CB 0.288 39.348 39.000 0.100 0.000 1.086 8 F HN 0.077 nan 8.300 nan 0.000 0.592 9 S N -1.290 114.258 115.700 -0.252 0.000 2.565 9 S HA 0.412 4.884 4.470 0.003 0.000 0.269 9 S C 0.016 174.502 174.600 -0.190 0.000 1.153 9 S CA -0.185 57.938 58.200 -0.129 0.000 0.835 9 S CB 1.284 64.388 63.200 -0.159 0.000 1.122 9 S HN -0.015 nan 8.310 nan 0.000 0.462 10 S N 0.981 116.592 115.700 -0.147 0.000 2.470 10 S HA 0.055 4.526 4.470 0.003 0.000 0.225 10 S C 1.707 176.160 174.600 -0.245 0.000 1.006 10 S CA 0.822 58.902 58.200 -0.200 0.000 0.934 10 S CB -0.332 62.743 63.200 -0.207 0.000 0.778 10 S HN 0.676 nan 8.310 nan 0.000 0.517 11 S N 1.428 116.991 115.700 -0.228 0.000 2.368 11 S HA -0.021 4.451 4.470 0.003 0.000 0.224 11 S C 2.202 176.596 174.600 -0.344 0.000 1.029 11 S CA 1.094 59.158 58.200 -0.227 0.000 0.988 11 S CB -0.689 62.418 63.200 -0.155 0.000 0.838 11 S HN 0.639 nan 8.310 nan 0.000 0.462 12 G N 1.486 109.987 108.800 -0.498 0.000 2.422 12 G HA2 -0.132 3.830 3.960 0.003 0.000 0.218 12 G HA3 -0.132 3.830 3.960 0.003 0.000 0.218 12 G C 1.371 175.404 174.900 -1.445 0.000 1.140 12 G CA 0.607 45.187 45.100 -0.866 0.000 0.775 12 G HN 0.398 nan 8.290 nan 0.000 0.545 13 L N 1.480 122.078 121.223 -1.043 0.000 2.056 13 L HA 0.187 4.529 4.340 0.003 0.000 0.207 13 L C 2.732 179.401 176.870 -0.335 0.000 1.078 13 L CA 2.181 56.631 54.840 -0.649 0.000 0.749 13 L CB -0.886 41.062 42.059 -0.185 0.000 0.901 13 L HN 0.140 nan 8.230 nan 0.000 0.433 14 G N -0.416 108.223 108.800 -0.268 0.000 2.471 14 G HA2 -0.233 3.729 3.960 0.003 0.000 0.219 14 G HA3 -0.233 3.729 3.960 0.003 0.000 0.219 14 G C 1.463 176.313 174.900 -0.084 0.000 1.125 14 G CA 0.658 45.684 45.100 -0.123 0.000 0.775 14 G HN 0.600 nan 8.290 nan 0.000 0.548 15 R N -0.997 119.400 120.500 -0.172 0.000 2.468 15 R HA 0.613 4.955 4.340 0.003 0.000 0.280 15 R C 1.149 177.404 176.300 -0.076 0.000 0.963 15 R CA 0.575 56.647 56.100 -0.046 0.000 1.083 15 R CB -0.103 30.164 30.300 -0.055 0.000 1.200 15 R HN 0.424 nan 8.270 nan 0.000 0.541 16 A N 0.965 123.676 122.820 -0.181 0.000 2.860 16 A HA -0.274 4.048 4.320 0.003 0.000 0.267 16 A C -0.094 177.369 177.584 -0.202 0.000 1.421 16 A CA 1.018 52.982 52.037 -0.122 0.000 0.831 16 A CB -2.634 16.376 19.000 0.017 0.000 1.041 16 A HN 0.715 nan 8.150 nan 0.000 0.623 17 Y N -1.831 118.373 120.300 -0.161 0.000 3.168 17 Y HA -0.232 4.320 4.550 0.003 0.000 0.207 17 Y C 0.835 176.685 175.900 -0.085 0.000 1.280 17 Y CA 1.101 59.106 58.100 -0.158 0.000 1.235 17 Y CB -2.318 35.989 38.460 -0.256 0.000 1.370 17 Y HN 1.411 nan 8.280 nan 0.000 0.537 18 S N -0.481 115.254 115.700 0.057 0.000 2.420 18 S HA 0.611 5.083 4.470 0.003 0.000 0.313 18 S C 0.890 175.575 174.600 0.142 0.000 1.079 18 S CA -0.247 58.033 58.200 0.134 0.000 1.104 18 S CB 1.598 64.927 63.200 0.215 0.000 0.969 18 S HN 1.527 nan 8.310 nan 0.000 0.471 19 G N 2.787 111.642 108.800 0.092 0.000 2.198 19 G HA2 -0.222 3.740 3.960 0.003 0.000 0.257 19 G HA3 -0.222 3.740 3.960 0.003 0.000 0.257 19 G C 0.544 175.457 174.900 0.022 0.000 1.042 19 G CA 0.113 45.229 45.100 0.027 0.000 0.791 19 G HN 0.666 nan 8.290 nan 0.000 0.502 20 E N -0.289 119.954 120.200 0.071 0.000 2.333 20 E HA -0.063 4.289 4.350 0.003 0.000 0.198 20 E C 2.378 178.990 176.600 0.020 0.000 1.007 20 E CA 1.150 57.617 56.400 0.112 0.000 0.845 20 E CB -0.417 29.475 29.700 0.321 0.000 0.766 20 E HN 0.718 nan 8.360 nan 0.000 0.507 21 G N 0.013 108.807 108.800 -0.010 0.000 2.939 21 G HA2 0.139 4.101 3.960 0.003 0.000 0.210 21 G HA3 0.139 4.101 3.960 0.003 0.000 0.210 21 G C 1.307 176.171 174.900 -0.060 0.000 1.160 21 G CA 0.483 45.558 45.100 -0.042 0.000 0.770 21 G HN 0.304 nan 8.290 nan 0.000 0.543 22 A N -0.364 122.414 122.820 -0.071 0.000 2.431 22 A HA 0.602 4.924 4.320 0.003 0.000 0.239 22 A C 0.511 177.963 177.584 -0.220 0.000 1.230 22 A CA -0.249 51.718 52.037 -0.117 0.000 0.928 22 A CB 0.232 19.169 19.000 -0.104 0.000 1.006 22 A HN 0.322 nan 8.150 nan 0.000 0.520 23 I N -0.644 119.808 120.570 -0.196 0.000 2.562 23 I HA 0.635 4.807 4.170 0.003 0.000 0.301 23 I C -0.434 175.544 176.117 -0.232 0.000 1.003 23 I CA -0.874 60.227 61.300 -0.332 0.000 1.127 23 I CB 2.136 40.030 38.000 -0.177 0.000 1.304 23 I HN 0.027 nan 8.210 nan 0.000 0.446 24 A N 4.785 127.428 122.820 -0.294 0.000 3.464 24 A HA 0.282 4.604 4.320 0.003 0.000 0.243 24 A C -0.493 176.922 177.584 -0.282 0.000 1.100 24 A CA -0.475 51.448 52.037 -0.191 0.000 0.957 24 A CB -0.214 18.655 19.000 -0.218 0.000 1.340 24 A HN 0.713 nan 8.150 nan 0.000 0.645 25 D N 0.776 121.081 120.400 -0.158 0.000 2.354 25 D HA 0.106 4.748 4.640 0.003 0.000 0.209 25 D C 0.122 176.385 176.300 -0.061 0.000 1.015 25 D CA 1.326 55.246 54.000 -0.133 0.000 0.867 25 D CB 0.606 41.395 40.800 -0.019 0.000 0.933 25 D HN 0.819 nan 8.370 nan 0.000 0.520 26 D N -2.144 118.277 120.400 0.034 0.000 2.596 26 D HA 0.468 5.110 4.640 0.003 0.000 0.234 26 D C 0.554 176.989 176.300 0.226 0.000 1.181 26 D CA -0.889 53.184 54.000 0.122 0.000 0.856 26 D CB 1.212 42.040 40.800 0.047 0.000 1.498 26 D HN -0.190 nan 8.370 nan 0.000 0.446 27 A N 0.783 123.699 122.820 0.159 0.000 2.076 27 A HA 0.069 4.390 4.320 0.003 0.000 0.220 27 A C 2.057 179.489 177.584 -0.254 0.000 1.160 27 A CA 1.799 53.763 52.037 -0.121 0.000 0.653 27 A CB -1.456 17.443 19.000 -0.169 0.000 0.801 27 A HN 0.721 nan 8.150 nan 0.000 0.455 28 G N 0.136 108.752 108.800 -0.307 0.000 2.475 28 G HA2 -0.313 3.649 3.960 0.003 0.000 0.220 28 G HA3 -0.313 3.649 3.960 0.003 0.000 0.220 28 G C 1.307 176.027 174.900 -0.300 0.000 1.125 28 G CA 1.291 45.959 45.100 -0.720 0.000 0.755 28 G HN 0.655 nan 8.290 nan 0.000 0.565 29 N N -0.096 118.561 118.700 -0.070 0.000 2.188 29 N HA -0.084 4.658 4.740 0.003 0.000 0.184 29 N C 2.088 177.460 175.510 -0.229 0.000 1.018 29 N CA 1.078 54.064 53.050 -0.106 0.000 0.858 29 N CB -0.275 38.219 38.487 0.012 0.000 0.989 29 N HN 0.223 nan 8.380 nan 0.000 0.426 30 V N 0.595 120.404 119.914 -0.175 0.000 3.330 30 V HA -0.144 3.978 4.120 0.003 0.000 0.273 30 V C 1.868 177.877 176.094 -0.141 0.000 1.179 30 V CA 1.736 63.939 62.300 -0.161 0.000 1.174 30 V CB -0.962 30.727 31.823 -0.222 0.000 0.794 30 V HN 0.419 nan 8.190 nan 0.000 0.527 31 S N 1.198 116.809 115.700 -0.148 0.000 2.383 31 S HA -0.127 4.345 4.470 0.003 0.000 0.227 31 S C 1.969 176.474 174.600 -0.158 0.000 1.026 31 S CA 1.384 59.548 58.200 -0.060 0.000 0.981 31 S CB -0.445 62.820 63.200 0.109 0.000 0.818 31 S HN 0.734 nan 8.310 nan 0.000 0.472 32 R N 0.856 121.163 120.500 -0.322 0.000 2.472 32 R HA 0.345 4.687 4.340 0.003 0.000 0.279 32 R C -0.803 175.376 176.300 -0.203 0.000 0.953 32 R CA 0.006 55.937 56.100 -0.282 0.000 1.088 32 R CB 0.172 30.227 30.300 -0.408 0.000 1.197 32 R HN 0.393 nan 8.270 nan 0.000 0.536 33 N N -0.024 118.573 118.700 -0.171 0.000 2.722 33 N HA 0.143 4.884 4.740 0.003 0.000 0.242 33 N C -2.491 172.986 175.510 -0.056 0.000 1.398 33 N CA -1.173 51.818 53.050 -0.099 0.000 0.755 33 N CB 1.738 40.160 38.487 -0.107 0.000 1.268 33 N HN -0.249 nan 8.380 nan 0.000 0.522 34 P HA -0.329 nan 4.420 nan 0.000 0.219 34 P C 1.246 178.570 177.300 0.040 0.000 1.158 34 P CA 1.822 64.942 63.100 0.033 0.000 0.895 34 P CB 0.323 32.082 31.700 0.099 0.000 0.792 35 A N -0.880 121.963 122.820 0.038 0.000 1.978 35 A HA -0.190 4.131 4.320 0.003 0.000 0.220 35 A C 2.082 179.681 177.584 0.025 0.000 1.170 35 A CA 1.431 53.490 52.037 0.037 0.000 0.636 35 A CB -1.710 17.291 19.000 0.000 0.000 0.810 35 A HN 0.172 nan 8.150 nan 0.000 0.448 36 L N -0.458 120.774 121.223 0.016 0.000 2.551 36 L HA -0.167 4.175 4.340 0.003 0.000 0.230 36 L C 2.070 179.041 176.870 0.167 0.000 1.163 36 L CA 0.499 55.375 54.840 0.059 0.000 0.826 36 L CB -0.603 41.496 42.059 0.066 0.000 0.943 36 L HN 0.424 nan 8.230 nan 0.000 0.452 37 I N 0.139 120.749 120.570 0.067 0.000 2.335 37 I HA -0.263 3.909 4.170 0.003 0.000 0.251 37 I C 2.307 178.499 176.117 0.126 0.000 1.129 37 I CA 1.845 63.161 61.300 0.027 0.000 1.402 37 I CB -0.373 37.614 38.000 -0.022 0.000 1.069 37 I HN 0.415 nan 8.210 nan 0.000 0.424 38 T N -2.051 112.551 114.554 0.080 0.000 3.361 38 T HA 0.069 4.421 4.350 0.003 0.000 0.251 38 T C 1.217 175.918 174.700 0.003 0.000 1.131 38 T CA 0.226 62.344 62.100 0.031 0.000 1.001 38 T CB 0.057 68.911 68.868 -0.024 0.000 1.003 38 T HN 0.117 nan 8.240 nan 0.000 0.558 39 M N 0.226 119.859 119.600 0.054 0.000 2.333 39 M HA 0.413 4.895 4.480 0.003 0.000 0.257 39 M C -0.851 175.252 176.300 -0.328 0.000 1.078 39 M CA -0.177 55.028 55.300 -0.157 0.000 1.005 39 M CB -0.076 32.373 32.600 -0.252 0.000 1.444 39 M HN 0.239 nan 8.290 nan 0.000 0.496 40 F N 1.460 121.330 119.950 -0.133 0.000 2.449 40 F HA 0.267 4.796 4.527 0.003 0.000 0.342 40 F C 0.832 176.563 175.800 -0.115 0.000 1.127 40 F CA -1.564 56.353 58.000 -0.138 0.000 0.975 40 F CB 0.930 39.820 39.000 -0.182 0.000 1.146 40 F HN 0.082 nan 8.300 nan 0.000 0.444 41 D N 1.924 122.343 120.400 0.032 0.000 2.388 41 D HA 0.137 4.779 4.640 0.003 0.000 0.221 41 D C -0.045 176.270 176.300 0.025 0.000 1.133 41 D CA -0.181 53.827 54.000 0.014 0.000 0.831 41 D CB 0.129 40.916 40.800 -0.021 0.000 0.962 41 D HN 0.693 nan 8.370 nan 0.000 0.502 42 R N -2.293 118.230 120.500 0.039 0.000 2.687 42 R HA 0.485 4.826 4.340 0.003 0.000 0.265 42 R C -3.385 172.906 176.300 -0.016 0.000 1.048 42 R CA -1.646 54.473 56.100 0.031 0.000 0.884 42 R CB -0.294 30.045 30.300 0.066 0.000 1.258 42 R HN -0.318 nan 8.270 nan 0.000 0.469 43 P HA 0.059 nan 4.420 nan 0.000 0.260 43 P C -0.952 176.321 177.300 -0.044 0.000 1.185 43 P CA 0.402 63.397 63.100 -0.174 0.000 0.763 43 P CB 0.695 32.339 31.700 -0.094 0.000 0.776 44 T N 3.997 118.336 114.554 -0.360 0.000 2.841 44 T HA 0.630 4.982 4.350 0.003 0.000 0.283 44 T C -0.543 173.988 174.700 -0.283 0.000 1.000 44 T CA -0.204 61.822 62.100 -0.124 0.000 0.977 44 T CB 0.605 69.460 68.868 -0.020 0.000 0.979 44 T HN 0.016 nan 8.240 nan 0.000 0.446 45 F N 0.866 120.965 119.950 0.247 0.000 2.579 45 F HA 0.804 5.333 4.527 0.003 0.000 0.324 45 F C 0.582 176.538 175.800 0.260 0.000 1.058 45 F CA -0.881 57.304 58.000 0.310 0.000 0.944 45 F CB 2.285 41.528 39.000 0.406 0.000 1.245 45 F HN 0.506 nan 8.300 nan 0.000 0.477 46 S N 0.812 116.799 115.700 0.477 0.000 2.548 46 S HA 0.849 5.320 4.470 0.003 0.000 0.278 46 S C -1.736 173.111 174.600 0.412 0.000 1.150 46 S CA -0.305 58.131 58.200 0.393 0.000 0.907 46 S CB 1.196 64.567 63.200 0.285 0.000 1.108 46 S HN 1.182 nan 8.310 nan 0.000 0.459 47 A N 2.210 125.240 122.820 0.349 0.000 2.589 47 A HA 1.003 5.324 4.320 0.003 0.000 0.296 47 A C 0.053 177.798 177.584 0.269 0.000 1.062 47 A CA -0.012 52.193 52.037 0.280 0.000 0.686 47 A CB 1.035 20.173 19.000 0.230 0.000 1.282 47 A HN 1.889 nan 8.150 nan 0.000 0.404 48 G N -0.884 108.031 108.800 0.192 0.000 2.356 48 G HA2 0.877 4.839 3.960 0.003 0.000 0.281 48 G HA3 0.877 4.839 3.960 0.003 0.000 0.281 48 G C -0.775 174.132 174.900 0.012 0.000 1.246 48 G CA 0.446 45.627 45.100 0.135 0.000 0.889 48 G HN 2.446 nan 8.290 nan 0.000 0.486 49 A N -1.827 120.912 122.820 -0.136 0.000 2.601 49 A HA 0.804 5.126 4.320 0.003 0.000 0.291 49 A C -1.760 175.619 177.584 -0.341 0.000 1.075 49 A CA -0.308 51.565 52.037 -0.273 0.000 0.671 49 A CB 1.538 20.217 19.000 -0.536 0.000 1.277 49 A HN 1.726 nan 8.150 nan 0.000 0.417 50 V N 1.240 120.991 119.914 -0.273 0.000 2.487 50 V HA 0.421 4.543 4.120 0.003 0.000 0.298 50 V C -1.111 174.911 176.094 -0.121 0.000 1.028 50 V CA -0.426 61.775 62.300 -0.166 0.000 0.860 50 V CB 1.433 33.230 31.823 -0.043 0.000 0.991 50 V HN 0.868 nan 8.190 nan 0.000 0.427 51 Y N 6.220 126.428 120.300 -0.152 0.000 2.327 51 Y HA 0.659 5.210 4.550 0.003 0.000 0.336 51 Y C -0.261 175.731 175.900 0.153 0.000 1.035 51 Y CA -0.753 57.398 58.100 0.084 0.000 1.165 51 Y CB 0.917 39.561 38.460 0.307 0.000 1.181 51 Y HN 0.528 nan 8.280 nan 0.000 0.494 52 I N 6.228 126.632 120.570 -0.275 0.000 2.378 52 I HA 0.213 4.385 4.170 0.003 0.000 0.291 52 I C -0.975 174.852 176.117 -0.483 0.000 0.992 52 I CA -0.710 60.428 61.300 -0.270 0.000 1.154 52 I CB 1.590 39.510 38.000 -0.134 0.000 1.315 52 I HN 0.544 nan 8.210 nan 0.000 0.448 53 D N 9.109 129.322 120.400 -0.312 0.000 2.458 53 D HA 0.346 4.988 4.640 0.003 0.000 0.258 53 D C -2.526 173.740 176.300 -0.058 0.000 1.134 53 D CA -1.856 52.020 54.000 -0.206 0.000 0.915 53 D CB 1.419 42.200 40.800 -0.031 0.000 1.028 53 D HN 0.160 nan 8.370 nan 0.000 0.508 54 P HA 0.320 nan 4.420 nan 0.000 0.281 54 P C -0.732 176.538 177.300 -0.051 0.000 1.264 54 P CA -0.475 62.573 63.100 -0.087 0.000 0.824 54 P CB 1.535 33.166 31.700 -0.116 0.000 1.092 55 D N 1.025 121.392 120.400 -0.056 0.000 2.429 55 D HA 0.287 4.929 4.640 0.003 0.000 0.255 55 D C -1.361 174.894 176.300 -0.076 0.000 1.257 55 D CA -0.400 53.578 54.000 -0.037 0.000 0.890 55 D CB 0.178 40.994 40.800 0.027 0.000 1.267 55 D HN -0.108 nan 8.370 nan 0.000 0.521 56 V N 3.201 123.054 119.914 -0.100 0.000 2.435 56 V HA 0.593 4.714 4.120 0.003 0.000 0.290 56 V C -0.084 175.943 176.094 -0.111 0.000 1.030 56 V CA -0.726 61.505 62.300 -0.115 0.000 0.881 56 V CB 1.704 33.444 31.823 -0.138 0.000 0.983 56 V HN 0.409 nan 8.190 nan 0.000 0.445 57 N N 4.157 122.811 118.700 -0.076 0.000 2.225 57 N HA 0.681 5.422 4.740 0.003 0.000 0.298 57 N C -1.488 174.020 175.510 -0.002 0.000 1.076 57 N CA -0.743 52.279 53.050 -0.048 0.000 0.792 57 N CB 2.224 40.705 38.487 -0.011 0.000 1.498 57 N HN 0.389 nan 8.380 nan 0.000 0.474 58 I N 1.205 121.795 120.570 0.034 0.000 2.474 58 I HA 0.538 4.710 4.170 0.003 0.000 0.294 58 I C -0.111 176.129 176.117 0.206 0.000 1.005 58 I CA -0.587 60.797 61.300 0.140 0.000 1.113 58 I CB 1.274 39.398 38.000 0.207 0.000 1.289 58 I HN 0.714 nan 8.210 nan 0.000 0.436 59 S N 3.145 118.992 115.700 0.245 0.000 2.627 59 S HA 1.020 5.491 4.470 0.003 0.000 0.283 59 S C -0.390 174.353 174.600 0.239 0.000 1.127 59 S CA -0.397 57.934 58.200 0.220 0.000 0.863 59 S CB 2.876 66.161 63.200 0.142 0.000 1.121 59 S HN 1.336 nan 8.310 nan 0.000 0.479 60 G N 0.079 108.976 108.800 0.161 0.000 2.369 60 G HA2 0.416 4.377 3.960 0.003 0.000 0.307 60 G HA3 0.416 4.377 3.960 0.003 0.000 0.307 60 G C -1.358 173.560 174.900 0.030 0.000 1.327 60 G CA -0.406 44.739 45.100 0.076 0.000 0.963 60 G HN 1.045 nan 8.290 nan 0.000 0.590 61 T N 0.113 114.651 114.554 -0.027 0.000 2.886 61 T HA 0.674 5.026 4.350 0.003 0.000 0.292 61 T C 0.182 174.852 174.700 -0.050 0.000 1.012 61 T CA 0.086 62.171 62.100 -0.024 0.000 0.982 61 T CB 1.628 70.492 68.868 -0.006 0.000 1.018 61 T HN 1.119 nan 8.240 nan 0.000 0.451 62 S N 2.358 118.047 115.700 -0.018 0.000 2.592 62 S HA 0.276 4.748 4.470 0.003 0.000 0.271 62 S C -1.542 173.033 174.600 -0.040 0.000 1.326 62 S CA -1.526 56.693 58.200 0.032 0.000 1.024 62 S CB 0.582 63.871 63.200 0.149 0.000 0.921 62 S HN 0.351 nan 8.310 nan 0.000 0.527 63 P HA -0.101 nan 4.420 nan 0.000 0.220 63 P C 1.126 178.385 177.300 -0.069 0.000 1.144 63 P CA 1.220 64.255 63.100 -0.107 0.000 0.800 63 P CB -0.050 31.548 31.700 -0.171 0.000 0.772 64 S N -2.441 113.227 115.700 -0.053 0.000 2.603 64 S HA 0.226 4.697 4.470 0.003 0.000 0.220 64 S C 1.750 176.341 174.600 -0.015 0.000 0.967 64 S CA 0.550 58.734 58.200 -0.027 0.000 0.920 64 S CB -1.094 62.100 63.200 -0.009 0.000 0.773 64 S HN 0.291 nan 8.310 nan 0.000 0.529 65 G N 1.367 110.157 108.800 -0.016 0.000 2.253 65 G HA2 -0.297 3.665 3.960 0.003 0.000 0.251 65 G HA3 -0.297 3.665 3.960 0.003 0.000 0.251 65 G C 0.276 175.175 174.900 -0.002 0.000 0.998 65 G CA 0.047 45.142 45.100 -0.009 0.000 0.621 65 G HN 0.616 nan 8.290 nan 0.000 0.524 66 R N 0.820 121.319 120.500 -0.002 0.000 2.694 66 R HA 0.486 4.828 4.340 0.003 0.000 0.268 66 R C 0.690 176.987 176.300 -0.005 0.000 1.061 66 R CA 0.485 56.584 56.100 -0.002 0.000 1.133 66 R CB 0.676 30.970 30.300 -0.010 0.000 1.020 66 R HN 0.215 nan 8.270 nan 0.000 0.475 67 S N 1.256 116.961 115.700 0.009 0.000 2.548 67 S HA 0.165 4.637 4.470 0.003 0.000 0.277 67 S C 0.543 175.166 174.600 0.037 0.000 1.315 67 S CA -0.576 57.647 58.200 0.038 0.000 1.050 67 S CB 0.380 63.622 63.200 0.071 0.000 0.918 67 S HN 0.456 nan 8.310 nan 0.000 0.497 68 L N 4.301 125.577 121.223 0.090 0.000 2.984 68 L HA 0.332 4.674 4.340 0.003 0.000 0.246 68 L C 0.680 177.857 176.870 0.511 0.000 1.268 68 L CA -0.093 54.877 54.840 0.216 0.000 1.054 68 L CB -0.051 42.062 42.059 0.090 0.000 1.393 68 L HN 0.559 nan 8.230 nan 0.000 0.532 69 K N 2.164 122.796 120.400 0.388 0.000 2.220 69 K HA 0.405 4.726 4.320 0.003 0.000 0.283 69 K C -0.105 176.662 176.600 0.279 0.000 1.098 69 K CA -0.217 56.245 56.287 0.291 0.000 0.928 69 K CB 0.608 33.213 32.500 0.175 0.000 1.214 69 K HN 0.190 nan 8.250 nan 0.000 0.442 70 A N 4.559 127.498 122.820 0.199 0.000 2.253 70 A HA 0.206 4.528 4.320 0.003 0.000 0.316 70 A C -1.043 176.499 177.584 -0.071 0.000 1.327 70 A CA -0.690 51.325 52.037 -0.038 0.000 0.917 70 A CB 0.563 19.509 19.000 -0.091 0.000 1.162 70 A HN 0.797 nan 8.150 nan 0.000 0.535 71 D N 1.885 122.234 120.400 -0.085 0.000 2.303 71 D HA 0.293 4.934 4.640 0.003 0.000 0.236 71 D C 0.209 176.437 176.300 -0.121 0.000 1.068 71 D CA 0.281 54.239 54.000 -0.070 0.000 0.830 71 D CB 0.276 41.063 40.800 -0.022 0.000 1.109 71 D HN 0.705 nan 8.370 nan 0.000 0.496 72 N N 3.648 122.277 118.700 -0.119 0.000 2.648 72 N HA -0.192 4.550 4.740 0.003 0.000 0.265 72 N C 0.542 175.930 175.510 -0.203 0.000 1.100 72 N CA 0.144 53.117 53.050 -0.127 0.000 0.715 72 N CB -0.440 37.998 38.487 -0.081 0.000 0.881 72 N HN 0.588 nan 8.380 nan 0.000 0.548 73 I N -2.100 118.294 120.570 -0.294 0.000 3.684 73 I HA 0.296 4.468 4.170 0.003 0.000 0.304 73 I C 0.690 176.622 176.117 -0.308 0.000 1.278 73 I CA 0.217 61.255 61.300 -0.437 0.000 1.272 73 I CB 0.322 37.849 38.000 -0.790 0.000 1.029 73 I HN 0.284 nan 8.210 nan 0.000 0.458 74 A N 2.723 125.419 122.820 -0.206 0.000 2.256 74 A HA 0.715 5.036 4.320 0.003 0.000 0.317 74 A C -2.585 174.932 177.584 -0.111 0.000 1.318 74 A CA -1.493 50.456 52.037 -0.147 0.000 0.894 74 A CB -0.038 18.884 19.000 -0.130 0.000 1.165 74 A HN 0.061 nan 8.150 nan 0.000 0.525 75 P HA 0.216 nan 4.420 nan 0.000 0.272 75 P C 0.493 177.758 177.300 -0.058 0.000 1.230 75 P CA 0.050 63.113 63.100 -0.062 0.000 0.788 75 P CB 0.599 32.272 31.700 -0.045 0.000 0.949 76 T N -0.950 113.578 114.554 -0.044 0.000 2.899 76 T HA 0.621 4.972 4.350 0.003 0.000 0.295 76 T C -0.127 174.559 174.700 -0.022 0.000 1.033 76 T CA -0.557 61.487 62.100 -0.093 0.000 1.084 76 T CB 0.558 69.388 68.868 -0.063 0.000 0.979 76 T HN 0.473 nan 8.240 nan 0.000 0.532 77 A N 1.289 124.084 122.820 -0.042 0.000 2.556 77 A HA 0.661 4.983 4.320 0.003 0.000 0.294 77 A C -1.950 175.829 177.584 0.325 0.000 1.091 77 A CA -1.072 51.037 52.037 0.119 0.000 0.704 77 A CB 1.235 20.274 19.000 0.065 0.000 1.300 77 A HN 0.836 nan 8.150 nan 0.000 0.406 78 W N 1.219 122.584 121.300 0.109 0.000 2.475 78 W HA 0.560 5.222 4.660 0.003 0.000 0.320 78 W C -1.033 175.554 176.519 0.113 0.000 1.022 78 W CA -0.565 56.880 57.345 0.166 0.000 1.240 78 W CB 2.038 31.612 29.460 0.190 0.000 1.328 78 W HN 0.420 nan 8.180 nan 0.000 0.439 79 V N 8.144 128.150 119.914 0.152 0.000 2.294 79 V HA 0.333 4.455 4.120 0.003 0.000 0.272 79 V C -1.636 174.491 176.094 0.055 0.000 1.027 79 V CA -1.796 60.566 62.300 0.103 0.000 0.823 79 V CB 0.773 32.634 31.823 0.062 0.000 1.030 79 V HN 0.277 nan 8.190 nan 0.000 0.457 80 P HA 0.342 nan 4.420 nan 0.000 0.276 80 P C -1.142 176.200 177.300 0.070 0.000 1.261 80 P CA -0.396 62.750 63.100 0.077 0.000 0.800 80 P CB 1.253 33.034 31.700 0.136 0.000 1.066 81 N N 0.239 118.979 118.700 0.067 0.000 2.504 81 N HA 0.487 5.228 4.740 0.003 0.000 0.268 81 N C -1.596 173.899 175.510 -0.026 0.000 1.184 81 N CA -0.673 52.399 53.050 0.036 0.000 0.875 81 N CB 2.183 40.785 38.487 0.192 0.000 1.630 81 N HN 0.449 nan 8.380 nan 0.000 0.486 82 M N 1.493 120.927 119.600 -0.277 0.000 2.371 82 M HA 0.347 4.829 4.480 0.003 0.000 0.287 82 M C -2.196 173.836 176.300 -0.446 0.000 1.149 82 M CA -0.255 54.949 55.300 -0.160 0.000 0.929 82 M CB 2.074 34.671 32.600 -0.005 0.000 1.683 82 M HN 0.851 nan 8.290 nan 0.000 0.470 83 H N 2.615 121.783 119.070 0.162 0.000 2.930 83 H HA 0.704 5.262 4.556 0.003 0.000 0.371 83 H C -1.926 173.464 175.328 0.104 0.000 1.169 83 H CA -0.478 55.630 56.048 0.101 0.000 1.157 83 H CB 2.152 31.938 29.762 0.040 0.000 1.789 83 H HN 0.540 nan 8.280 nan 0.000 0.547 84 F N 2.099 121.997 119.950 -0.085 0.000 2.574 84 F HA 0.654 5.182 4.527 0.003 0.000 0.313 84 F C -1.890 173.612 175.800 -0.497 0.000 1.130 84 F CA -0.748 57.030 58.000 -0.370 0.000 0.936 84 F CB 1.411 40.200 39.000 -0.351 0.000 1.219 84 F HN 0.370 nan 8.300 nan 0.000 0.445 85 V N 4.583 123.554 119.914 -1.571 0.000 2.686 85 V HA 0.935 5.056 4.120 0.003 0.000 0.306 85 V C -0.896 174.244 176.094 -1.590 0.000 1.065 85 V CA -0.508 60.948 62.300 -1.407 0.000 0.894 85 V CB 1.431 32.547 31.823 -1.178 0.000 1.004 85 V HN 1.118 nan 8.190 nan 0.000 0.424 86 A N 5.914 127.905 122.820 -1.382 0.000 2.520 86 A HA 0.978 5.300 4.320 0.003 0.000 0.298 86 A C -3.254 174.061 177.584 -0.449 0.000 1.051 86 A CA -1.680 49.826 52.037 -0.885 0.000 0.690 86 A CB 2.456 20.972 19.000 -0.806 0.000 1.281 86 A HN 0.581 nan 8.150 nan 0.000 0.402 87 P HA 0.448 nan 4.420 nan 0.000 0.285 87 P C 0.351 177.730 177.300 0.131 0.000 1.259 87 P CA -0.281 62.826 63.100 0.012 0.000 0.794 87 P CB 0.874 32.589 31.700 0.025 0.000 0.940 88 I N 1.299 122.008 120.570 0.232 0.000 2.364 88 I HA 0.014 4.186 4.170 0.003 0.000 0.241 88 I C 1.351 177.579 176.117 0.186 0.000 1.082 88 I CA 1.026 62.480 61.300 0.256 0.000 1.401 88 I CB -0.034 38.140 38.000 0.290 0.000 1.126 88 I HN 0.495 nan 8.210 nan 0.000 0.429 89 N N -0.752 118.076 118.700 0.214 0.000 3.479 89 N HA 0.069 4.811 4.740 0.003 0.000 0.336 89 N C -0.452 175.159 175.510 0.169 0.000 1.623 89 N CA -0.362 52.797 53.050 0.180 0.000 0.759 89 N CB 0.720 39.333 38.487 0.209 0.000 2.016 89 N HN -0.233 nan 8.380 nan 0.000 0.637 90 D N -0.411 120.074 120.400 0.142 0.000 2.347 90 D HA 0.020 4.662 4.640 0.003 0.000 0.215 90 D C 0.815 177.160 176.300 0.075 0.000 0.976 90 D CA 1.091 55.146 54.000 0.092 0.000 0.884 90 D CB 0.244 41.084 40.800 0.068 0.000 0.915 90 D HN 0.373 nan 8.370 nan 0.000 0.526 91 Q N -1.091 118.799 119.800 0.150 0.000 2.353 91 Q HA 0.174 4.516 4.340 0.003 0.000 0.240 91 Q C -0.095 175.815 176.000 -0.150 0.000 0.868 91 Q CA 0.260 56.060 55.803 -0.005 0.000 0.944 91 Q CB 1.095 29.904 28.738 0.117 0.000 1.104 91 Q HN 0.210 nan 8.270 nan 0.000 0.531 92 F N -0.549 119.517 119.950 0.192 0.000 2.603 92 F HA 0.745 5.274 4.527 0.003 0.000 0.317 92 F C 0.526 176.430 175.800 0.172 0.000 1.066 92 F CA -0.928 57.199 58.000 0.212 0.000 0.941 92 F CB 2.306 41.432 39.000 0.210 0.000 1.291 92 F HN -0.120 nan 8.300 nan 0.000 0.472 93 G N 0.145 109.185 108.800 0.400 0.000 2.576 93 G HA2 0.564 4.525 3.960 0.003 0.000 0.290 93 G HA3 0.564 4.525 3.960 0.003 0.000 0.290 93 G C -2.308 172.795 174.900 0.339 0.000 1.442 93 G CA -0.834 44.434 45.100 0.281 0.000 0.792 93 G HN 0.760 nan 8.290 nan 0.000 0.491 94 W N -0.641 120.666 121.300 0.012 0.000 3.098 94 W HA 0.877 5.538 4.660 0.003 0.000 0.367 94 W C -0.301 176.163 176.519 -0.091 0.000 1.163 94 W CA -1.218 56.135 57.345 0.012 0.000 1.113 94 W CB 1.177 30.671 29.460 0.057 0.000 1.501 94 W HN 1.540 nan 8.180 nan 0.000 0.598 95 G N -0.346 108.464 108.800 0.017 0.000 2.632 95 G HA2 0.717 4.679 3.960 0.003 0.000 0.292 95 G HA3 0.717 4.679 3.960 0.003 0.000 0.292 95 G C -2.332 172.643 174.900 0.125 0.000 1.465 95 G CA -0.157 44.795 45.100 -0.245 0.000 0.824 95 G HN 1.003 nan 8.290 nan 0.000 0.509 96 A N -0.109 122.769 122.820 0.097 0.000 2.498 96 A HA 1.024 5.346 4.320 0.003 0.000 0.298 96 A C -0.090 177.578 177.584 0.141 0.000 1.075 96 A CA 0.055 52.228 52.037 0.227 0.000 0.714 96 A CB 1.900 21.114 19.000 0.357 0.000 1.299 96 A HN 2.411 nan 8.150 nan 0.000 0.407 97 S N -0.108 115.662 115.700 0.117 0.000 2.578 97 S HA 0.702 5.173 4.470 0.003 0.000 0.272 97 S C -1.387 173.221 174.600 0.013 0.000 1.145 97 S CA -0.608 57.605 58.200 0.021 0.000 0.835 97 S CB 0.472 63.669 63.200 -0.005 0.000 1.104 97 S HN 0.846 nan 8.310 nan 0.000 0.458 98 I N 2.124 122.658 120.570 -0.059 0.000 2.447 98 I HA 0.683 4.855 4.170 0.003 0.000 0.287 98 I C -0.036 176.053 176.117 -0.047 0.000 1.023 98 I CA -0.276 61.019 61.300 -0.009 0.000 1.083 98 I CB 2.155 40.169 38.000 0.025 0.000 1.245 98 I HN 1.088 nan 8.210 nan 0.000 0.434 99 T N 0.963 115.522 114.554 0.008 0.000 2.671 99 T HA 0.544 4.895 4.350 0.003 0.000 0.300 99 T C -0.933 173.797 174.700 0.051 0.000 1.238 99 T CA -0.868 61.257 62.100 0.042 0.000 1.020 99 T CB 1.928 70.850 68.868 0.091 0.000 1.503 99 T HN 0.358 nan 8.240 nan 0.000 0.497 100 S N -0.036 115.699 115.700 0.058 0.000 2.707 100 S HA 0.426 4.898 4.470 0.003 0.000 0.303 100 S C -0.162 174.442 174.600 0.007 0.000 1.132 100 S CA -0.788 57.441 58.200 0.049 0.000 1.046 100 S CB 0.372 63.610 63.200 0.062 0.000 1.004 100 S HN 0.625 nan 8.310 nan 0.000 0.483 101 N N 3.049 121.732 118.700 -0.029 0.000 2.299 101 N HA 0.163 4.905 4.740 0.003 0.000 0.187 101 N C -1.086 174.113 175.510 -0.518 0.000 1.099 101 N CA 0.471 53.368 53.050 -0.254 0.000 0.867 101 N CB 0.475 38.774 38.487 -0.313 0.000 0.974 101 N HN 0.601 nan 8.380 nan 0.000 0.477 102 Y N -0.700 119.641 120.300 0.068 0.000 2.544 102 Y HA 0.607 5.158 4.550 0.003 0.000 0.342 102 Y C 0.392 176.367 175.900 0.124 0.000 1.062 102 Y CA -1.060 57.139 58.100 0.164 0.000 1.023 102 Y CB 2.493 41.097 38.460 0.239 0.000 1.308 102 Y HN -0.079 nan 8.280 nan 0.000 0.457 103 G N 1.350 110.347 108.800 0.328 0.000 2.387 103 G HA2 0.575 4.536 3.960 0.003 0.000 0.294 103 G HA3 0.575 4.536 3.960 0.003 0.000 0.294 103 G C -2.756 172.231 174.900 0.145 0.000 1.509 103 G CA -0.666 44.531 45.100 0.161 0.000 0.806 103 G HN 0.735 nan 8.290 nan 0.000 0.546 104 L N -0.381 120.875 121.223 0.056 0.000 2.731 104 L HA 0.865 5.207 4.340 0.003 0.000 0.256 104 L C -1.295 175.571 176.870 -0.007 0.000 0.947 104 L CA 0.267 55.130 54.840 0.038 0.000 0.914 104 L CB 1.804 43.896 42.059 0.055 0.000 1.470 104 L HN 2.200 nan 8.230 nan 0.000 0.421 105 A N 2.077 124.888 122.820 -0.015 0.000 2.509 105 A HA 0.761 5.082 4.320 0.003 0.000 0.282 105 A C -1.128 176.424 177.584 -0.054 0.000 1.054 105 A CA -0.133 51.885 52.037 -0.032 0.000 0.820 105 A CB 1.236 20.220 19.000 -0.028 0.000 1.333 105 A HN 0.612 nan 8.150 nan 0.000 0.409 106 T N 2.255 116.779 114.554 -0.050 0.000 2.879 106 T HA 0.673 5.025 4.350 0.003 0.000 0.290 106 T C -0.917 173.732 174.700 -0.085 0.000 0.993 106 T CA -0.498 61.542 62.100 -0.101 0.000 0.975 106 T CB 1.589 70.435 68.868 -0.036 0.000 0.981 106 T HN 0.788 nan 8.240 nan 0.000 0.439 107 E N 3.533 123.602 120.200 -0.219 0.000 2.278 107 E HA 0.439 4.790 4.350 0.003 0.000 0.272 107 E C -1.750 174.675 176.600 -0.292 0.000 0.890 107 E CA -0.677 55.652 56.400 -0.119 0.000 0.770 107 E CB 1.177 30.842 29.700 -0.058 0.000 1.212 107 E HN 0.349 nan 8.360 nan 0.000 0.415 108 F N 1.136 121.001 119.950 -0.142 0.000 2.461 108 F HA 0.396 4.925 4.527 0.003 0.000 0.332 108 F C 1.196 176.899 175.800 -0.162 0.000 1.073 108 F CA -0.889 56.968 58.000 -0.240 0.000 1.017 108 F CB 0.734 39.503 39.000 -0.384 0.000 1.301 108 F HN 0.335 nan 8.300 nan 0.000 0.492 109 N N 1.227 119.962 118.700 0.057 0.000 2.530 109 N HA 0.025 4.767 4.740 0.003 0.000 0.273 109 N C 0.328 175.791 175.510 -0.078 0.000 1.173 109 N CA -0.018 53.025 53.050 -0.012 0.000 0.967 109 N CB 0.950 39.449 38.487 0.020 0.000 1.109 109 N HN 0.563 nan 8.380 nan 0.000 0.453 110 D N -0.761 119.449 120.400 -0.317 0.000 2.378 110 D HA -0.118 4.523 4.640 0.003 0.000 0.222 110 D C 1.148 177.228 176.300 -0.366 0.000 0.980 110 D CA 0.848 54.395 54.000 -0.755 0.000 0.907 110 D CB -0.413 39.678 40.800 -1.181 0.000 0.899 110 D HN 0.547 nan 8.370 nan 0.000 0.527 111 T N -4.230 110.247 114.554 -0.129 0.000 3.105 111 T HA 0.074 4.426 4.350 0.003 0.000 0.253 111 T C 0.250 174.980 174.700 0.049 0.000 1.047 111 T CA -0.855 61.225 62.100 -0.034 0.000 0.944 111 T CB -0.839 68.020 68.868 -0.016 0.000 1.016 111 T HN 0.109 nan 8.240 nan 0.000 0.544 112 Y N 2.429 122.696 120.300 -0.055 0.000 2.526 112 Y HA 0.494 5.046 4.550 0.003 0.000 0.330 112 Y C 1.526 177.410 175.900 -0.026 0.000 1.156 112 Y CA -1.060 57.035 58.100 -0.009 0.000 1.419 112 Y CB 0.574 39.051 38.460 0.028 0.000 1.250 112 Y HN 0.185 nan 8.280 nan 0.000 0.540 113 A N 4.194 126.690 122.820 -0.541 0.000 2.131 113 A HA -0.110 4.212 4.320 0.003 0.000 0.220 113 A C 2.003 179.220 177.584 -0.612 0.000 1.158 113 A CA 1.641 53.416 52.037 -0.436 0.000 0.665 113 A CB -1.117 17.693 19.000 -0.317 0.000 0.795 113 A HN 1.049 nan 8.150 nan 0.000 0.460 114 G N -1.448 106.664 108.800 -1.146 0.000 3.141 114 G HA2 0.313 4.274 3.960 0.003 0.000 0.218 114 G HA3 0.313 4.274 3.960 0.003 0.000 0.218 114 G C 1.252 176.031 174.900 -0.203 0.000 1.170 114 G CA 0.838 45.489 45.100 -0.748 0.000 0.769 114 G HN 0.628 nan 8.290 nan 0.000 0.546 115 G N 2.016 110.798 108.800 -0.030 0.000 2.728 115 G HA2 -0.417 3.545 3.960 0.003 0.000 0.224 115 G HA3 -0.417 3.545 3.960 0.003 0.000 0.224 115 G C 2.214 177.203 174.900 0.149 0.000 1.139 115 G CA 2.161 47.352 45.100 0.152 0.000 0.761 115 G HN 0.738 nan 8.290 nan 0.000 0.621 116 S N 0.174 115.941 115.700 0.113 0.000 2.383 116 S HA -0.131 4.341 4.470 0.003 0.000 0.229 116 S C 2.077 176.741 174.600 0.107 0.000 1.030 116 S CA 2.063 60.341 58.200 0.130 0.000 1.002 116 S CB -0.536 62.767 63.200 0.171 0.000 0.829 116 S HN 0.988 nan 8.310 nan 0.000 0.467 117 V N -2.444 117.498 119.914 0.046 0.000 3.578 117 V HA 0.683 4.804 4.120 0.003 0.000 0.290 117 V C 0.645 176.671 176.094 -0.115 0.000 1.376 117 V CA -0.128 62.180 62.300 0.014 0.000 1.083 117 V CB -0.103 31.747 31.823 0.046 0.000 0.911 117 V HN 0.563 nan 8.190 nan 0.000 0.433 118 G N -0.975 107.712 108.800 -0.187 0.000 2.267 118 G HA2 0.588 4.550 3.960 0.003 0.000 0.285 118 G HA3 0.588 4.550 3.960 0.003 0.000 0.285 118 G C -0.120 174.691 174.900 -0.147 0.000 1.323 118 G CA 0.382 45.236 45.100 -0.409 0.000 1.306 118 G HN 0.471 nan 8.290 nan 0.000 0.617 119 G N 0.189 109.106 108.800 0.195 0.000 2.465 119 G HA2 0.557 4.519 3.960 0.003 0.000 0.178 119 G HA3 0.557 4.519 3.960 0.003 0.000 0.178 119 G C -0.194 174.920 174.900 0.356 0.000 1.591 119 G CA 0.234 45.567 45.100 0.389 0.000 0.689 119 G HN 0.764 nan 8.290 nan 0.000 0.708 120 T N 0.967 115.677 114.554 0.260 0.000 2.928 120 T HA 0.628 4.980 4.350 0.003 0.000 0.296 120 T C -1.393 173.342 174.700 0.058 0.000 1.000 120 T CA -0.147 62.043 62.100 0.151 0.000 0.989 120 T CB 1.887 70.841 68.868 0.142 0.000 1.005 120 T HN 0.220 nan 8.240 nan 0.000 0.442 121 T N 3.841 118.414 114.554 0.032 0.000 2.937 121 T HA 0.604 4.955 4.350 0.003 0.000 0.297 121 T C -1.367 173.305 174.700 -0.046 0.000 0.991 121 T CA -0.798 61.288 62.100 -0.023 0.000 0.990 121 T CB 1.218 70.093 68.868 0.011 0.000 0.991 121 T HN 0.511 nan 8.240 nan 0.000 0.440 122 D N 1.801 122.148 120.400 -0.088 0.000 2.819 122 D HA 0.646 5.287 4.640 0.003 0.000 0.232 122 D C -1.352 174.873 176.300 -0.125 0.000 1.160 122 D CA -0.560 53.391 54.000 -0.082 0.000 0.858 122 D CB 2.195 42.959 40.800 -0.060 0.000 1.610 122 D HN 0.327 nan 8.370 nan 0.000 0.481 123 L N 1.338 122.499 121.223 -0.103 0.000 2.568 123 L HA 0.425 4.767 4.340 0.003 0.000 0.262 123 L C -1.523 175.314 176.870 -0.056 0.000 0.980 123 L CA -0.303 54.461 54.840 -0.127 0.000 0.882 123 L CB 1.555 43.483 42.059 -0.219 0.000 1.198 123 L HN 0.299 nan 8.230 nan 0.000 0.425 124 E N 2.383 122.558 120.200 -0.041 0.000 2.216 124 E HA 0.701 5.053 4.350 0.003 0.000 0.279 124 E C -0.758 175.838 176.600 -0.006 0.000 0.997 124 E CA -0.394 56.009 56.400 0.004 0.000 0.817 124 E CB 1.730 31.447 29.700 0.028 0.000 1.096 124 E HN 0.491 nan 8.360 nan 0.000 0.393 125 T N 3.010 117.584 114.554 0.034 0.000 2.881 125 T HA 0.479 4.830 4.350 0.003 0.000 0.290 125 T C -1.119 173.609 174.700 0.045 0.000 1.000 125 T CA -0.672 61.443 62.100 0.025 0.000 0.978 125 T CB 0.769 69.692 68.868 0.093 0.000 0.997 125 T HN 0.409 nan 8.240 nan 0.000 0.443 126 M N 4.360 123.970 119.600 0.016 0.000 2.326 126 M HA 0.544 5.026 4.480 0.003 0.000 0.306 126 M C -1.561 174.737 176.300 -0.003 0.000 1.054 126 M CA -0.686 54.627 55.300 0.021 0.000 0.922 126 M CB 1.375 33.987 32.600 0.020 0.000 1.632 126 M HN 0.424 nan 8.290 nan 0.000 0.436 127 N N 5.997 124.715 118.700 0.030 0.000 2.407 127 N HA 0.474 5.216 4.740 0.003 0.000 0.277 127 N C -1.999 173.553 175.510 0.069 0.000 0.995 127 N CA -0.321 52.750 53.050 0.035 0.000 0.903 127 N CB 1.474 39.975 38.487 0.024 0.000 1.218 127 N HN 0.808 nan 8.380 nan 0.000 0.487 128 L N 2.704 123.999 121.223 0.119 0.000 2.295 128 L HA 0.458 4.800 4.340 0.003 0.000 0.285 128 L C -0.033 176.919 176.870 0.137 0.000 1.035 128 L CA -0.863 54.071 54.840 0.156 0.000 0.806 128 L CB 1.273 43.480 42.059 0.247 0.000 1.214 128 L HN 0.535 nan 8.230 nan 0.000 0.426 129 N N 3.578 122.361 118.700 0.139 0.000 2.352 129 N HA 0.525 5.267 4.740 0.003 0.000 0.291 129 N C -1.708 173.930 175.510 0.215 0.000 1.040 129 N CA -0.530 52.609 53.050 0.149 0.000 0.864 129 N CB 1.863 40.404 38.487 0.090 0.000 1.440 129 N HN 0.605 nan 8.380 nan 0.000 0.483 130 L N 2.756 124.153 121.223 0.289 0.000 2.325 130 L HA 0.657 4.998 4.340 0.003 0.000 0.281 130 L C -1.039 176.018 176.870 0.312 0.000 1.004 130 L CA -0.255 54.780 54.840 0.325 0.000 0.823 130 L CB 1.226 43.486 42.059 0.336 0.000 1.236 130 L HN 0.643 nan 8.230 nan 0.000 0.415 131 S N 2.184 118.062 115.700 0.296 0.000 2.634 131 S HA 0.933 5.404 4.470 0.003 0.000 0.296 131 S C -0.357 174.426 174.600 0.305 0.000 1.104 131 S CA -0.583 57.774 58.200 0.262 0.000 0.920 131 S CB 2.046 65.353 63.200 0.178 0.000 1.111 131 S HN 0.796 nan 8.310 nan 0.000 0.493 132 G N -0.386 108.583 108.800 0.281 0.000 2.660 132 G HA2 0.770 4.731 3.960 0.003 0.000 0.294 132 G HA3 0.770 4.731 3.960 0.003 0.000 0.294 132 G C -1.631 173.447 174.900 0.296 0.000 1.369 132 G CA -0.528 44.764 45.100 0.318 0.000 0.912 132 G HN 0.944 nan 8.290 nan 0.000 0.479 133 A N -0.006 123.005 122.820 0.319 0.000 2.556 133 A HA 0.844 5.166 4.320 0.003 0.000 0.294 133 A C -1.994 175.763 177.584 0.288 0.000 1.091 133 A CA -0.713 51.492 52.037 0.280 0.000 0.704 133 A CB 1.718 20.822 19.000 0.172 0.000 1.300 133 A HN 1.521 nan 8.150 nan 0.000 0.406 134 Y N 0.776 121.089 120.300 0.021 0.000 2.442 134 Y HA 0.669 5.220 4.550 0.003 0.000 0.344 134 Y C -0.122 175.686 175.900 -0.153 0.000 0.976 134 Y CA -0.779 57.119 58.100 -0.337 0.000 1.040 134 Y CB 1.542 39.792 38.460 -0.350 0.000 1.228 134 Y HN 0.812 nan 8.280 nan 0.000 0.451 135 R N 7.324 127.327 120.500 -0.829 0.000 2.239 135 R HA 0.348 4.689 4.340 0.003 0.000 0.332 135 R C -0.424 175.333 176.300 -0.905 0.000 0.988 135 R CA -0.346 55.389 56.100 -0.608 0.000 0.859 135 R CB 0.450 30.565 30.300 -0.308 0.000 1.148 135 R HN 1.015 nan 8.270 nan 0.000 0.482 136 L N 3.107 123.943 121.223 -0.645 0.000 1.970 136 L HA -0.093 4.248 4.340 0.003 0.000 0.212 136 L C 0.996 177.775 176.870 -0.151 0.000 1.071 136 L CA 1.807 56.423 54.840 -0.372 0.000 0.751 136 L CB -0.754 41.304 42.059 -0.001 0.000 0.889 136 L HN 0.833 nan 8.230 nan 0.000 0.432 137 N N -3.331 115.348 118.700 -0.035 0.000 3.588 137 N HA 0.068 4.810 4.740 0.003 0.000 0.340 137 N C -0.087 175.415 175.510 -0.012 0.000 1.609 137 N CA -0.577 52.474 53.050 0.002 0.000 0.811 137 N CB 0.669 39.203 38.487 0.078 0.000 2.184 137 N HN -0.129 nan 8.380 nan 0.000 0.577 138 N N -0.811 117.881 118.700 -0.014 0.000 2.453 138 N HA -0.083 4.659 4.740 0.003 0.000 0.183 138 N C 1.187 176.618 175.510 -0.132 0.000 1.041 138 N CA 1.098 54.108 53.050 -0.066 0.000 0.900 138 N CB -0.031 38.420 38.487 -0.059 0.000 0.961 138 N HN 0.486 nan 8.380 nan 0.000 0.443 139 A N 0.209 122.960 122.820 -0.115 0.000 1.944 139 A HA 0.129 4.450 4.320 0.003 0.000 0.207 139 A C -0.111 177.230 177.584 -0.405 0.000 1.265 139 A CA 0.019 51.825 52.037 -0.386 0.000 0.712 139 A CB -0.114 18.629 19.000 -0.429 0.000 0.915 139 A HN 0.190 nan 8.150 nan 0.000 0.470 140 W N 0.202 121.515 121.300 0.022 0.000 2.449 140 W HA 0.704 5.366 4.660 0.003 0.000 0.331 140 W C -0.163 176.350 176.519 -0.011 0.000 1.119 140 W CA -0.264 57.117 57.345 0.061 0.000 1.240 140 W CB 1.216 30.762 29.460 0.145 0.000 1.251 140 W HN 0.025 nan 8.180 nan 0.000 0.576 141 S N 1.584 117.427 115.700 0.237 0.000 2.546 141 S HA 0.662 5.134 4.470 0.003 0.000 0.274 141 S C -1.789 172.917 174.600 0.176 0.000 1.121 141 S CA -0.763 57.510 58.200 0.121 0.000 0.887 141 S CB 1.446 64.657 63.200 0.019 0.000 1.094 141 S HN 0.250 nan 8.310 nan 0.000 0.474 142 F N 0.955 120.968 119.950 0.104 0.000 2.540 142 F HA 0.691 5.220 4.527 0.003 0.000 0.317 142 F C 0.521 176.423 175.800 0.171 0.000 1.104 142 F CA -0.150 57.952 58.000 0.170 0.000 0.913 142 F CB 2.131 41.262 39.000 0.218 0.000 1.170 142 F HN 0.714 nan 8.300 nan 0.000 0.450 143 G N 4.975 113.948 108.800 0.288 0.000 2.590 143 G HA2 0.634 4.595 3.960 0.003 0.000 0.310 143 G HA3 0.634 4.595 3.960 0.003 0.000 0.310 143 G C -2.089 173.002 174.900 0.318 0.000 1.347 143 G CA -0.530 44.728 45.100 0.264 0.000 0.963 143 G HN 0.625 nan 8.290 nan 0.000 0.494 144 L N 1.553 122.971 121.223 0.325 0.000 2.362 144 L HA 0.886 5.228 4.340 0.003 0.000 0.271 144 L C 0.206 177.262 176.870 0.310 0.000 1.002 144 L CA -0.781 54.271 54.840 0.354 0.000 0.818 144 L CB 2.389 44.656 42.059 0.346 0.000 1.298 144 L HN 0.734 nan 8.230 nan 0.000 0.420 145 G N 2.120 111.126 108.800 0.342 0.000 2.733 145 G HA2 0.475 4.436 3.960 0.003 0.000 0.297 145 G HA3 0.475 4.436 3.960 0.003 0.000 0.297 145 G C -2.255 172.888 174.900 0.404 0.000 1.422 145 G CA -0.404 44.885 45.100 0.315 0.000 0.942 145 G HN 0.360 nan 8.290 nan 0.000 0.510 146 F N 1.876 121.965 119.950 0.232 0.000 2.480 146 F HA 0.687 5.216 4.527 0.003 0.000 0.329 146 F C -0.638 175.303 175.800 0.236 0.000 1.091 146 F CA -1.167 56.984 58.000 0.252 0.000 0.972 146 F CB 1.899 41.020 39.000 0.201 0.000 1.150 146 F HN 0.330 nan 8.300 nan 0.000 0.467 147 N N 3.441 121.757 118.700 -0.640 0.000 2.272 147 N HA 0.657 5.399 4.740 0.003 0.000 0.305 147 N C -1.646 173.508 175.510 -0.593 0.000 1.103 147 N CA -0.683 52.105 53.050 -0.436 0.000 0.791 147 N CB 2.107 40.485 38.487 -0.182 0.000 1.356 147 N HN 0.720 nan 8.380 nan 0.000 0.486 148 A N 1.398 124.118 122.820 -0.168 0.000 2.363 148 A HA 0.523 4.844 4.320 0.003 0.000 0.296 148 A C -0.618 177.034 177.584 0.112 0.000 1.237 148 A CA -0.593 51.477 52.037 0.056 0.000 0.773 148 A CB 0.390 19.640 19.000 0.417 0.000 1.153 148 A HN 0.349 nan 8.150 nan 0.000 0.473 149 V N 2.910 122.762 119.914 -0.103 0.000 2.394 149 V HA 0.332 4.454 4.120 0.003 0.000 0.282 149 V C -0.630 175.197 176.094 -0.445 0.000 1.031 149 V CA -0.461 61.724 62.300 -0.190 0.000 0.881 149 V CB 0.987 32.688 31.823 -0.203 0.000 0.982 149 V HN 0.773 nan 8.190 nan 0.000 0.451 150 Y N 3.982 123.792 120.300 -0.816 0.000 2.352 150 Y HA 0.751 5.303 4.550 0.003 0.000 0.339 150 Y C -0.030 175.508 175.900 -0.603 0.000 0.992 150 Y CA -0.653 56.711 58.100 -1.228 0.000 1.100 150 Y CB 1.536 39.061 38.460 -1.557 0.000 1.192 150 Y HN 0.738 nan 8.280 nan 0.000 0.458 151 A N 7.189 129.388 122.820 -1.034 0.000 2.381 151 A HA 0.745 5.067 4.320 0.003 0.000 0.299 151 A C -1.259 176.010 177.584 -0.526 0.000 1.049 151 A CA -0.952 50.740 52.037 -0.575 0.000 0.715 151 A CB 1.118 19.938 19.000 -0.300 0.000 1.222 151 A HN 0.850 nan 8.150 nan 0.000 0.428 152 R N 1.087 121.401 120.500 -0.309 0.000 2.437 152 R HA 0.745 5.087 4.340 0.003 0.000 0.310 152 R C -0.529 175.706 176.300 -0.109 0.000 0.955 152 R CA -0.321 55.681 56.100 -0.163 0.000 0.851 152 R CB 2.221 32.475 30.300 -0.077 0.000 1.161 152 R HN 0.902 nan 8.270 nan 0.000 0.446 153 A N 2.606 125.323 122.820 -0.171 0.000 2.515 153 A HA 0.666 4.987 4.320 0.003 0.000 0.296 153 A C -1.367 176.042 177.584 -0.290 0.000 1.094 153 A CA -0.771 51.106 52.037 -0.267 0.000 0.718 153 A CB 2.076 20.817 19.000 -0.431 0.000 1.307 153 A HN 0.627 nan 8.150 nan 0.000 0.408 154 K N 1.928 122.174 120.400 -0.257 0.000 2.581 154 K HA 0.611 4.933 4.320 0.003 0.000 0.249 154 K C -2.132 174.311 176.600 -0.262 0.000 0.966 154 K CA -0.344 55.785 56.287 -0.264 0.000 0.811 154 K CB 1.167 33.579 32.500 -0.146 0.000 1.223 154 K HN 0.659 nan 8.250 nan 0.000 0.438 155 I N 3.181 123.530 120.570 -0.368 0.000 2.433 155 I HA 0.347 4.519 4.170 0.003 0.000 0.292 155 I C -0.688 175.226 176.117 -0.338 0.000 1.001 155 I CA -0.626 60.479 61.300 -0.324 0.000 1.119 155 I CB 2.038 39.782 38.000 -0.427 0.000 1.289 155 I HN 0.602 nan 8.210 nan 0.000 0.438 156 E N 5.860 125.951 120.200 -0.182 0.000 2.278 156 E HA 0.487 4.838 4.350 0.003 0.000 0.272 156 E C -1.221 175.288 176.600 -0.152 0.000 0.890 156 E CA -0.967 55.317 56.400 -0.193 0.000 0.770 156 E CB 2.366 32.017 29.700 -0.082 0.000 1.212 156 E HN 0.334 nan 8.360 nan 0.000 0.415 157 R N 1.918 122.246 120.500 -0.286 0.000 2.854 157 R HA 0.641 4.982 4.340 0.003 0.000 0.271 157 R C -0.772 175.258 176.300 -0.450 0.000 0.996 157 R CA -0.607 55.419 56.100 -0.124 0.000 0.961 157 R CB 0.796 31.127 30.300 0.051 0.000 1.182 157 R HN 0.380 nan 8.270 nan 0.000 0.479 158 F N -0.856 119.119 119.950 0.042 0.000 3.043 158 F HA 0.744 5.273 4.527 0.003 0.000 0.357 158 F C -0.222 175.596 175.800 0.029 0.000 1.302 158 F CA -1.100 56.918 58.000 0.029 0.000 1.069 158 F CB 0.683 39.704 39.000 0.034 0.000 1.539 158 F HN 0.470 nan 8.300 nan 0.000 0.505 159 A N -0.052 122.919 122.820 0.252 0.000 2.410 159 A HA 0.600 4.922 4.320 0.003 0.000 0.289 159 A C 0.401 178.059 177.584 0.123 0.000 1.200 159 A CA -0.047 52.077 52.037 0.146 0.000 0.751 159 A CB 0.267 19.321 19.000 0.090 0.000 1.161 159 A HN 0.843 nan 8.150 nan 0.000 0.459 160 G N 1.669 110.526 108.800 0.096 0.000 2.770 160 G HA2 -0.022 3.939 3.960 0.003 0.000 0.212 160 G HA3 -0.022 3.939 3.960 0.003 0.000 0.212 160 G C 0.481 175.416 174.900 0.058 0.000 1.357 160 G CA 1.551 46.667 45.100 0.028 0.000 0.837 160 G HN 0.785 nan 8.290 nan 0.000 0.610 161 D N -0.735 119.729 120.400 0.106 0.000 2.513 161 D HA 0.203 4.844 4.640 0.003 0.000 0.222 161 D C 1.933 178.281 176.300 0.080 0.000 1.210 161 D CA -0.327 53.722 54.000 0.080 0.000 0.825 161 D CB -0.088 40.751 40.800 0.066 0.000 1.037 161 D HN 0.306 nan 8.370 nan 0.000 0.506 162 L N 0.868 122.160 121.223 0.115 0.000 2.051 162 L HA -0.177 4.164 4.340 0.003 0.000 0.214 162 L C 2.432 179.339 176.870 0.061 0.000 1.076 162 L CA 1.969 56.858 54.840 0.081 0.000 0.758 162 L CB -0.544 41.580 42.059 0.108 0.000 0.890 162 L HN 0.381 nan 8.230 nan 0.000 0.433 163 G N -1.192 107.651 108.800 0.073 0.000 2.421 163 G HA2 -0.281 3.681 3.960 0.003 0.000 0.216 163 G HA3 -0.281 3.681 3.960 0.003 0.000 0.216 163 G C 1.415 176.346 174.900 0.052 0.000 1.171 163 G CA 0.482 45.628 45.100 0.077 0.000 0.775 163 G HN 0.329 nan 8.290 nan 0.000 0.543 164 Q N -0.069 119.755 119.800 0.040 0.000 2.167 164 Q HA 0.155 4.497 4.340 0.003 0.000 0.202 164 Q C 2.616 178.620 176.000 0.006 0.000 0.970 164 Q CA 0.632 56.448 55.803 0.023 0.000 0.855 164 Q CB -0.274 28.476 28.738 0.019 0.000 0.911 164 Q HN 0.482 nan 8.270 nan 0.000 0.438 165 L N -0.927 120.294 121.223 -0.004 0.000 2.023 165 L HA -0.127 4.214 4.340 0.003 0.000 0.205 165 L C 2.098 178.954 176.870 -0.024 0.000 1.073 165 L CA 0.799 55.617 54.840 -0.035 0.000 0.745 165 L CB -0.556 41.454 42.059 -0.082 0.000 0.900 165 L HN 0.093 nan 8.230 nan 0.000 0.435 166 V N 0.286 120.198 119.914 -0.004 0.000 2.343 166 V HA -0.263 3.859 4.120 0.003 0.000 0.247 166 V C 2.759 178.857 176.094 0.007 0.000 1.051 166 V CA 1.773 64.077 62.300 0.006 0.000 1.036 166 V CB -0.942 30.900 31.823 0.033 0.000 0.654 166 V HN 0.469 nan 8.190 nan 0.000 0.451 167 A N 0.566 123.396 122.820 0.016 0.000 1.972 167 A HA -0.064 4.258 4.320 0.003 0.000 0.219 167 A C 2.357 179.942 177.584 0.002 0.000 1.169 167 A CA 1.806 53.851 52.037 0.013 0.000 0.635 167 A CB -1.007 18.007 19.000 0.023 0.000 0.810 167 A HN 0.542 nan 8.150 nan 0.000 0.446 168 G N -1.499 107.299 108.800 -0.003 0.000 2.484 168 G HA2 -0.085 3.877 3.960 0.003 0.000 0.218 168 G HA3 -0.085 3.877 3.960 0.003 0.000 0.218 168 G C 1.564 176.456 174.900 -0.014 0.000 1.130 168 G CA 1.075 46.169 45.100 -0.010 0.000 0.784 168 G HN 0.507 nan 8.290 nan 0.000 0.543 169 Q N 0.259 120.049 119.800 -0.016 0.000 2.096 169 Q HA 0.179 4.521 4.340 0.003 0.000 0.197 169 Q C 2.358 178.350 176.000 -0.013 0.000 0.964 169 Q CA 0.704 56.496 55.803 -0.018 0.000 0.838 169 Q CB -0.260 28.465 28.738 -0.021 0.000 0.906 169 Q HN 0.522 nan 8.270 nan 0.000 0.444 170 I N -0.144 120.421 120.570 -0.009 0.000 2.916 170 I HA -0.144 4.027 4.170 0.003 0.000 0.267 170 I C 0.902 177.014 176.117 -0.008 0.000 1.263 170 I CA 0.559 61.853 61.300 -0.009 0.000 1.471 170 I CB -0.030 37.965 38.000 -0.007 0.000 1.089 170 I HN 0.233 nan 8.210 nan 0.000 0.468 171 M N -0.442 119.153 119.600 -0.008 0.000 2.484 171 M HA 0.156 4.638 4.480 0.003 0.000 0.307 171 M C 1.114 177.409 176.300 -0.008 0.000 1.149 171 M CA 0.610 55.906 55.300 -0.007 0.000 0.972 171 M CB 0.413 33.011 32.600 -0.005 0.000 1.400 171 M HN 0.253 nan 8.290 nan 0.000 0.508 172 Q N -0.633 119.161 119.800 -0.010 0.000 2.210 172 Q HA 0.139 4.481 4.340 0.003 0.000 0.252 172 Q C 0.563 176.557 176.000 -0.011 0.000 0.811 172 Q CA -0.072 55.725 55.803 -0.011 0.000 0.953 172 Q CB 1.356 30.086 28.738 -0.014 0.000 1.136 172 Q HN 0.425 nan 8.270 nan 0.000 0.491 173 S N -0.207 115.486 115.700 -0.011 0.000 2.672 173 S HA 0.299 4.771 4.470 0.003 0.000 0.276 173 S C -2.056 172.538 174.600 -0.009 0.000 1.207 173 S CA -1.191 57.003 58.200 -0.010 0.000 1.002 173 S CB 1.103 64.296 63.200 -0.011 0.000 0.998 173 S HN -0.183 nan 8.310 nan 0.000 0.542 174 P HA -0.081 nan 4.420 nan 0.000 0.217 174 P C 1.118 178.413 177.300 -0.008 0.000 1.151 174 P CA 1.876 64.971 63.100 -0.008 0.000 0.849 174 P CB -0.250 31.446 31.700 -0.007 0.000 0.787 175 A N -0.817 121.997 122.820 -0.009 0.000 2.263 175 A HA 0.131 4.453 4.320 0.003 0.000 0.205 175 A C 2.140 179.718 177.584 -0.009 0.000 1.226 175 A CA 1.092 53.123 52.037 -0.010 0.000 0.810 175 A CB -1.498 17.495 19.000 -0.011 0.000 0.784 175 A HN 0.267 nan 8.150 nan 0.000 0.486 176 G N -0.457 108.338 108.800 -0.008 0.000 2.464 176 G HA2 -0.200 3.762 3.960 0.003 0.000 0.214 176 G HA3 -0.200 3.762 3.960 0.003 0.000 0.214 176 G C 1.371 176.267 174.900 -0.007 0.000 1.218 176 G CA 0.986 46.082 45.100 -0.008 0.000 0.794 176 G HN 0.489 nan 8.290 nan 0.000 0.542 177 Q N 0.701 120.498 119.800 -0.006 0.000 2.197 177 Q HA -0.021 4.321 4.340 0.003 0.000 0.207 177 Q C 1.488 177.485 176.000 -0.006 0.000 0.984 177 Q CA 0.800 56.599 55.803 -0.005 0.000 0.869 177 Q CB -1.218 27.517 28.738 -0.005 0.000 0.906 177 Q HN 0.395 nan 8.270 nan 0.000 0.426 178 T N 2.149 116.699 114.554 -0.007 0.000 2.819 178 T HA -0.100 4.251 4.350 0.003 0.000 0.282 178 T C 0.992 175.687 174.700 -0.008 0.000 1.013 178 T CA -0.046 62.049 62.100 -0.008 0.000 1.159 178 T CB 0.378 69.240 68.868 -0.010 0.000 1.007 178 T HN 0.191 nan 8.240 nan 0.000 0.514 179 Q N 1.566 121.362 119.800 -0.007 0.000 2.500 179 Q HA -0.080 4.262 4.340 0.003 0.000 0.213 179 Q C 1.943 177.937 176.000 -0.009 0.000 0.974 179 Q CA 1.008 56.806 55.803 -0.007 0.000 0.918 179 Q CB 0.077 28.811 28.738 -0.006 0.000 0.980 179 Q HN 0.615 nan 8.270 nan 0.000 0.505 180 Q N -1.173 118.620 119.800 -0.012 0.000 2.304 180 Q HA 0.065 4.407 4.340 0.003 0.000 0.204 180 Q C 1.884 177.873 176.000 -0.018 0.000 0.936 180 Q CA 1.125 56.919 55.803 -0.016 0.000 0.878 180 Q CB 0.022 28.750 28.738 -0.016 0.000 0.983 180 Q HN 0.410 nan 8.270 nan 0.000 0.516 181 G N 0.440 109.231 108.800 -0.015 0.000 2.443 181 G HA2 -0.228 3.733 3.960 0.003 0.000 0.219 181 G HA3 -0.228 3.733 3.960 0.003 0.000 0.219 181 G C 1.312 176.204 174.900 -0.013 0.000 1.131 181 G CA 0.324 45.414 45.100 -0.016 0.000 0.775 181 G HN 0.311 nan 8.290 nan 0.000 0.547 182 Q N -0.266 119.527 119.800 -0.010 0.000 2.269 182 Q HA 0.229 4.571 4.340 0.003 0.000 0.201 182 Q C 2.656 178.652 176.000 -0.007 0.000 0.946 182 Q CA 0.680 56.479 55.803 -0.007 0.000 0.877 182 Q CB 0.056 28.791 28.738 -0.005 0.000 0.963 182 Q HN 0.444 nan 8.270 nan 0.000 0.472 183 A N -0.133 122.681 122.820 -0.010 0.000 2.238 183 A HA -0.001 4.320 4.320 0.003 0.000 0.208 183 A C 1.598 179.171 177.584 -0.019 0.000 1.177 183 A CA 0.474 52.504 52.037 -0.011 0.000 0.804 183 A CB 0.050 19.042 19.000 -0.014 0.000 0.823 183 A HN 0.235 nan 8.150 nan 0.000 0.482 184 L N -1.767 119.443 121.223 -0.021 0.000 2.388 184 L HA 0.344 4.685 4.340 0.003 0.000 0.209 184 L C 2.395 179.256 176.870 -0.015 0.000 1.061 184 L CA 1.572 56.393 54.840 -0.032 0.000 0.834 184 L CB -0.246 41.791 42.059 -0.036 0.000 1.029 184 L HN 0.249 nan 8.230 nan 0.000 0.473 185 A N -1.188 121.629 122.820 -0.005 0.000 2.238 185 A HA 0.366 4.688 4.320 0.003 0.000 0.208 185 A C 2.072 179.665 177.584 0.014 0.000 1.177 185 A CA 0.910 52.950 52.037 0.006 0.000 0.804 185 A CB -0.487 18.514 19.000 0.002 0.000 0.823 185 A HN 0.349 nan 8.150 nan 0.000 0.482 186 A N -1.341 121.486 122.820 0.011 0.000 2.044 186 A HA 0.147 4.469 4.320 0.003 0.000 0.213 186 A C 2.100 179.701 177.584 0.029 0.000 1.169 186 A CA 1.647 53.694 52.037 0.017 0.000 0.724 186 A CB -0.394 18.612 19.000 0.010 0.000 0.840 186 A HN 0.321 nan 8.150 nan 0.000 0.463 187 T N 0.012 114.582 114.554 0.027 0.000 2.852 187 T HA 0.163 4.515 4.350 0.003 0.000 0.256 187 T C 2.329 177.087 174.700 0.096 0.000 1.038 187 T CA 1.150 63.279 62.100 0.049 0.000 1.141 187 T CB -0.369 68.501 68.868 0.005 0.000 0.869 187 T HN 0.485 nan 8.240 nan 0.000 0.439 188 A N 2.725 125.592 122.820 0.078 0.000 1.851 188 A HA -0.195 4.126 4.320 0.003 0.000 0.216 188 A C 2.177 179.822 177.584 0.101 0.000 1.195 188 A CA 1.819 53.928 52.037 0.120 0.000 0.622 188 A CB -1.013 18.033 19.000 0.076 0.000 0.831 188 A HN 0.507 nan 8.150 nan 0.000 0.444 189 N N 0.372 119.111 118.700 0.064 0.000 2.513 189 N HA -0.112 4.630 4.740 0.003 0.000 0.187 189 N C 1.644 177.187 175.510 0.055 0.000 1.056 189 N CA 1.272 54.353 53.050 0.051 0.000 0.907 189 N CB -0.343 38.164 38.487 0.033 0.000 0.954 189 N HN 0.442 nan 8.380 nan 0.000 0.445 190 G N 0.732 109.574 108.800 0.069 0.000 2.394 190 G HA2 -0.069 3.893 3.960 0.003 0.000 0.215 190 G HA3 -0.069 3.893 3.960 0.003 0.000 0.215 190 G C 0.694 175.636 174.900 0.070 0.000 1.165 190 G CA -0.050 45.091 45.100 0.067 0.000 0.784 190 G HN 0.228 nan 8.290 nan 0.000 0.535 191 I N 2.258 122.881 120.570 0.089 0.000 2.989 191 I HA -0.026 4.146 4.170 0.003 0.000 0.311 191 I C 0.138 176.287 176.117 0.053 0.000 1.221 191 I CA -0.111 61.228 61.300 0.066 0.000 1.449 191 I CB 0.233 38.268 38.000 0.059 0.000 1.325 191 I HN 0.021 nan 8.210 nan 0.000 0.557 192 D N 3.748 124.176 120.400 0.047 0.000 2.383 192 D HA 0.198 4.840 4.640 0.003 0.000 0.248 192 D C 1.207 177.541 176.300 0.058 0.000 1.170 192 D CA -0.204 53.824 54.000 0.046 0.000 0.977 192 D CB 0.908 41.733 40.800 0.042 0.000 1.120 192 D HN 0.479 nan 8.370 nan 0.000 0.481 193 S N 0.118 115.847 115.700 0.048 0.000 2.351 193 S HA -0.199 4.272 4.470 0.003 0.000 0.220 193 S C 0.716 175.367 174.600 0.085 0.000 1.035 193 S CA 1.333 59.563 58.200 0.050 0.000 1.031 193 S CB -0.550 62.660 63.200 0.016 0.000 0.928 193 S HN 0.633 nan 8.310 nan 0.000 0.433 194 N N 1.535 120.270 118.700 0.059 0.000 3.050 194 N HA 0.159 4.900 4.740 0.003 0.000 0.289 194 N C -1.209 174.464 175.510 0.272 0.000 1.209 194 N CA 0.030 53.148 53.050 0.112 0.000 1.154 194 N CB 0.226 38.694 38.487 -0.031 0.000 1.444 194 N HN -0.096 nan 8.380 nan 0.000 0.529 195 T N 0.757 115.506 114.554 0.323 0.000 2.912 195 T HA 0.145 4.496 4.350 0.003 0.000 0.326 195 T C -0.159 174.591 174.700 0.083 0.000 1.080 195 T CA -0.757 61.436 62.100 0.156 0.000 1.000 195 T CB 0.528 69.423 68.868 0.045 0.000 1.008 195 T HN 0.398 nan 8.240 nan 0.000 0.473 196 K N 2.396 122.771 120.400 -0.042 0.000 2.320 196 K HA -0.034 4.288 4.320 0.003 0.000 0.269 196 K C 1.224 177.658 176.600 -0.276 0.000 1.182 196 K CA 0.469 56.519 56.287 -0.395 0.000 1.190 196 K CB 0.067 32.379 32.500 -0.313 0.000 0.850 196 K HN 0.444 nan 8.250 nan 0.000 0.467 197 T N 2.167 116.558 114.554 -0.272 0.000 3.067 197 T HA 0.155 4.507 4.350 0.003 0.000 0.261 197 T C -0.372 174.281 174.700 -0.078 0.000 1.110 197 T CA 0.790 62.813 62.100 -0.128 0.000 1.113 197 T CB 0.110 68.956 68.868 -0.037 0.000 0.917 197 T HN 0.713 nan 8.240 nan 0.000 0.499 198 A N 0.146 122.870 122.820 -0.159 0.000 2.590 198 A HA 0.586 4.908 4.320 0.003 0.000 0.296 198 A C -1.655 175.805 177.584 -0.208 0.000 1.050 198 A CA -0.780 51.200 52.037 -0.095 0.000 0.697 198 A CB 0.846 19.942 19.000 0.160 0.000 1.277 198 A HN 0.435 nan 8.150 nan 0.000 0.411 199 H N 0.643 119.504 119.070 -0.349 0.000 3.096 199 H HA 0.676 5.234 4.556 0.003 0.000 0.335 199 H C -2.132 173.053 175.328 -0.239 0.000 0.990 199 H CA -0.401 55.457 56.048 -0.317 0.000 1.393 199 H CB 0.834 30.408 29.762 -0.312 0.000 1.742 199 H HN 0.579 nan 8.280 nan 0.000 0.501 200 L N 5.572 126.305 121.223 -0.817 0.000 2.408 200 L HA 0.528 4.870 4.340 0.003 0.000 0.268 200 L C -0.744 175.719 176.870 -0.678 0.000 0.986 200 L CA -0.740 53.757 54.840 -0.572 0.000 0.820 200 L CB 1.829 43.614 42.059 -0.458 0.000 1.303 200 L HN 0.887 nan 8.230 nan 0.000 0.411 201 N N 1.112 119.539 118.700 -0.455 0.000 2.598 201 N HA 0.823 5.564 4.740 0.003 0.000 0.263 201 N C -0.933 174.455 175.510 -0.202 0.000 1.254 201 N CA -0.305 52.545 53.050 -0.333 0.000 0.863 201 N CB 2.742 41.102 38.487 -0.210 0.000 1.586 201 N HN 0.746 nan 8.380 nan 0.000 0.491 202 G N 0.485 109.182 108.800 -0.171 0.000 2.328 202 G HA2 0.294 4.255 3.960 0.003 0.000 0.295 202 G HA3 0.294 4.255 3.960 0.003 0.000 0.295 202 G C -2.205 172.768 174.900 0.122 0.000 1.413 202 G CA -0.766 44.332 45.100 -0.004 0.000 0.817 202 G HN 0.700 nan 8.290 nan 0.000 0.546 203 N N -0.186 118.594 118.700 0.134 0.000 2.312 203 N HA 0.819 5.561 4.740 0.003 0.000 0.296 203 N C -0.782 174.625 175.510 -0.170 0.000 1.193 203 N CA -0.527 52.481 53.050 -0.070 0.000 0.773 203 N CB 2.376 40.790 38.487 -0.122 0.000 1.435 203 N HN 0.742 nan 8.380 nan 0.000 0.484 204 Q N -0.380 119.101 119.800 -0.531 0.000 2.776 204 Q HA 0.427 4.769 4.340 0.003 0.000 0.289 204 Q C -2.343 173.341 176.000 -0.527 0.000 0.912 204 Q CA -0.495 55.050 55.803 -0.429 0.000 0.789 204 Q CB 0.955 29.296 28.738 -0.663 0.000 1.498 204 Q HN 0.605 nan 8.270 nan 0.000 0.408 205 W N 0.468 121.591 121.300 -0.295 0.000 2.689 205 W HA 0.861 5.523 4.660 0.002 0.000 0.340 205 W C 0.354 176.588 176.519 -0.476 0.000 1.060 205 W CA -0.356 56.778 57.345 -0.352 0.000 1.218 205 W CB 2.393 31.699 29.460 -0.256 0.000 1.410 205 W HN 0.719 nan 8.180 nan 0.000 0.528 206 G N 1.096 109.644 108.800 -0.420 0.000 2.574 206 G HA2 0.823 4.785 3.960 0.003 0.000 0.299 206 G HA3 0.823 4.785 3.960 0.003 0.000 0.299 206 G C -2.186 172.309 174.900 -0.675 0.000 1.298 206 G CA -0.714 44.160 45.100 -0.377 0.000 0.952 206 G HN 0.244 nan 8.290 nan 0.000 0.477 207 F N -0.639 119.342 119.950 0.051 0.000 2.576 207 F HA 0.827 5.355 4.527 0.003 0.000 0.313 207 F C 0.656 176.464 175.800 0.014 0.000 1.078 207 F CA -0.329 57.667 58.000 -0.006 0.000 0.921 207 F CB 2.873 41.949 39.000 0.128 0.000 1.232 207 F HN 0.835 nan 8.300 nan 0.000 0.459 208 G N 0.379 109.248 108.800 0.116 0.000 2.650 208 G HA2 0.624 4.585 3.960 0.003 0.000 0.295 208 G HA3 0.624 4.585 3.960 0.003 0.000 0.295 208 G C -2.314 172.745 174.900 0.264 0.000 1.397 208 G CA -0.782 44.430 45.100 0.187 0.000 0.781 208 G HN 0.728 nan 8.290 nan 0.000 0.486 209 W N -0.489 120.834 121.300 0.039 0.000 3.038 209 W HA 0.764 5.426 4.660 0.003 0.000 0.347 209 W C -1.689 174.860 176.519 0.049 0.000 1.219 209 W CA -1.412 55.994 57.345 0.102 0.000 1.142 209 W CB 0.676 30.261 29.460 0.208 0.000 1.484 209 W HN 0.495 nan 8.180 nan 0.000 0.586 210 N N 0.428 119.227 118.700 0.164 0.000 2.262 210 N HA 0.715 5.457 4.740 0.003 0.000 0.295 210 N C -1.527 174.115 175.510 0.220 0.000 1.161 210 N CA -0.532 52.505 53.050 -0.022 0.000 0.767 210 N CB 2.276 40.762 38.487 -0.002 0.000 1.499 210 N HN 0.714 nan 8.380 nan 0.000 0.476 211 A N 0.369 123.289 122.820 0.167 0.000 2.459 211 A HA 0.688 5.010 4.320 0.003 0.000 0.296 211 A C -1.323 176.365 177.584 0.173 0.000 1.039 211 A CA -0.537 51.683 52.037 0.305 0.000 0.698 211 A CB 1.277 20.571 19.000 0.491 0.000 1.261 211 A HN 0.660 nan 8.150 nan 0.000 0.405 212 E N 2.115 122.367 120.200 0.087 0.000 2.331 212 E HA 0.666 5.018 4.350 0.003 0.000 0.275 212 E C -1.431 175.038 176.600 -0.218 0.000 0.895 212 E CA -0.716 55.670 56.400 -0.023 0.000 0.753 212 E CB 1.708 31.405 29.700 -0.005 0.000 1.216 212 E HN 0.769 nan 8.360 nan 0.000 0.434 213 I N 2.098 122.535 120.570 -0.222 0.000 2.389 213 I HA 0.479 4.651 4.170 0.003 0.000 0.288 213 I C -1.272 174.814 176.117 -0.053 0.000 0.999 213 I CA -1.216 59.903 61.300 -0.301 0.000 1.129 213 I CB 1.281 39.126 38.000 -0.258 0.000 1.288 213 I HN 0.345 nan 8.210 nan 0.000 0.444 214 L N 7.475 128.687 121.223 -0.019 0.000 2.296 214 L HA 0.514 4.856 4.340 0.003 0.000 0.286 214 L C -1.501 175.361 176.870 -0.013 0.000 1.023 214 L CA -0.378 54.458 54.840 -0.007 0.000 0.812 214 L CB 1.360 43.393 42.059 -0.044 0.000 1.223 214 L HN 0.628 nan 8.230 nan 0.000 0.421 215 Y N 4.765 124.935 120.300 -0.218 0.000 2.331 215 Y HA 0.519 5.071 4.550 0.003 0.000 0.334 215 Y C -0.839 174.891 175.900 -0.284 0.000 0.960 215 Y CA -0.539 57.261 58.100 -0.500 0.000 1.130 215 Y CB 1.289 39.304 38.460 -0.742 0.000 1.164 215 Y HN 0.725 nan 8.280 nan 0.000 0.458 216 E N 6.658 126.258 120.200 -1.000 0.000 2.185 216 E HA 0.230 4.581 4.350 0.003 0.000 0.261 216 E C -0.413 175.700 176.600 -0.813 0.000 0.879 216 E CA -0.571 55.407 56.400 -0.703 0.000 0.756 216 E CB 1.754 31.218 29.700 -0.394 0.000 1.152 216 E HN 0.867 nan 8.360 nan 0.000 0.416 217 L N 1.882 122.783 121.223 -0.537 0.000 2.187 217 L HA -0.161 4.181 4.340 0.003 0.000 0.213 217 L C 0.156 176.913 176.870 -0.187 0.000 1.100 217 L CA 1.800 56.478 54.840 -0.270 0.000 0.765 217 L CB -0.690 41.386 42.059 0.029 0.000 0.904 217 L HN 0.757 nan 8.230 nan 0.000 0.437 218 D N -5.402 114.889 120.400 -0.181 0.000 3.024 218 D HA 0.044 4.686 4.640 0.003 0.000 0.354 218 D C 0.078 176.301 176.300 -0.127 0.000 1.431 218 D CA -0.733 53.190 54.000 -0.130 0.000 0.842 218 D CB 0.339 41.097 40.800 -0.069 0.000 1.437 218 D HN -0.443 nan 8.370 nan 0.000 0.507 219 K N -0.804 119.536 120.400 -0.100 0.000 2.362 219 K HA 0.200 4.521 4.320 0.003 0.000 0.200 219 K C 0.694 177.251 176.600 -0.072 0.000 1.046 219 K CA 0.892 57.116 56.287 -0.104 0.000 0.952 219 K CB -0.256 32.187 32.500 -0.096 0.000 0.753 219 K HN 0.322 nan 8.250 nan 0.000 0.466 220 N N -0.130 118.553 118.700 -0.029 0.000 2.197 220 N HA 0.054 4.796 4.740 0.003 0.000 0.201 220 N C -0.695 174.868 175.510 0.088 0.000 1.148 220 N CA 0.099 53.178 53.050 0.048 0.000 0.883 220 N CB 0.619 39.127 38.487 0.034 0.000 1.012 220 N HN 0.086 nan 8.380 nan 0.000 0.507 221 N N 1.159 119.864 118.700 0.008 0.000 2.336 221 N HA 0.325 5.066 4.740 0.003 0.000 0.290 221 N C -0.827 174.599 175.510 -0.140 0.000 1.058 221 N CA -0.333 52.695 53.050 -0.037 0.000 0.865 221 N CB 2.820 41.315 38.487 0.013 0.000 1.581 221 N HN 0.154 nan 8.380 nan 0.000 0.480 222 R N 0.345 120.662 120.500 -0.305 0.000 2.692 222 R HA 0.546 4.888 4.340 0.003 0.000 0.269 222 R C -1.860 174.112 176.300 -0.547 0.000 1.030 222 R CA -0.725 55.201 56.100 -0.290 0.000 0.882 222 R CB 1.152 31.317 30.300 -0.224 0.000 1.250 222 R HN 0.354 nan 8.270 nan 0.000 0.465 223 Y N -0.550 119.758 120.300 0.012 0.000 2.609 223 Y HA 0.872 5.423 4.550 0.003 0.000 0.342 223 Y C -0.475 175.432 175.900 0.012 0.000 1.058 223 Y CA -0.702 57.418 58.100 0.033 0.000 1.055 223 Y CB 2.762 41.275 38.460 0.088 0.000 1.292 223 Y HN 1.037 nan 8.280 nan 0.000 0.476 224 A N 1.231 124.142 122.820 0.153 0.000 2.594 224 A HA 0.766 5.087 4.320 0.003 0.000 0.295 224 A C -2.513 175.102 177.584 0.052 0.000 1.071 224 A CA -0.602 51.480 52.037 0.074 0.000 0.685 224 A CB 1.761 20.769 19.000 0.014 0.000 1.285 224 A HN 0.718 nan 8.150 nan 0.000 0.405 225 L N 1.435 122.669 121.223 0.019 0.000 2.381 225 L HA 0.858 5.199 4.340 0.003 0.000 0.274 225 L C -0.069 176.799 176.870 -0.002 0.000 0.988 225 L CA 0.377 55.209 54.840 -0.014 0.000 0.824 225 L CB 2.168 44.190 42.059 -0.061 0.000 1.263 225 L HN 1.083 nan 8.230 nan 0.000 0.410 226 T N 1.760 116.336 114.554 0.036 0.000 2.893 226 T HA 0.500 4.851 4.350 0.003 0.000 0.293 226 T C -1.309 173.530 174.700 0.230 0.000 1.027 226 T CA -0.489 61.662 62.100 0.085 0.000 0.988 226 T CB 1.155 70.040 68.868 0.029 0.000 1.043 226 T HN 0.497 nan 8.240 nan 0.000 0.461 227 Y N 2.823 123.191 120.300 0.113 0.000 2.341 227 Y HA 0.714 5.266 4.550 0.003 0.000 0.337 227 Y C -0.199 175.641 175.900 -0.101 0.000 1.014 227 Y CA -1.437 56.769 58.100 0.176 0.000 1.111 227 Y CB 1.502 40.072 38.460 0.182 0.000 1.194 227 Y HN 0.936 nan 8.280 nan 0.000 0.462 228 R N 4.381 124.359 120.500 -0.871 0.000 2.388 228 R HA 0.451 4.793 4.340 0.003 0.000 0.314 228 R C -0.857 174.686 176.300 -1.262 0.000 0.959 228 R CA -0.420 55.168 56.100 -0.853 0.000 0.851 228 R CB 0.631 30.677 30.300 -0.423 0.000 1.168 228 R HN 0.786 nan 8.270 nan 0.000 0.472 229 S N 2.341 117.224 115.700 -1.361 0.000 2.579 229 S HA 0.039 4.511 4.470 0.003 0.000 0.275 229 S C 0.225 174.571 174.600 -0.423 0.000 1.345 229 S CA -0.669 56.979 58.200 -0.921 0.000 1.031 229 S CB 0.934 63.686 63.200 -0.745 0.000 0.892 229 S HN 0.775 nan 8.310 nan 0.000 0.529 230 E N 0.618 120.678 120.200 -0.234 0.000 2.425 230 E HA 0.298 4.650 4.350 0.003 0.000 0.258 230 E C -1.210 175.330 176.600 -0.100 0.000 1.151 230 E CA -0.401 55.901 56.400 -0.164 0.000 0.958 230 E CB 0.533 30.175 29.700 -0.096 0.000 0.968 230 E HN 0.527 nan 8.360 nan 0.000 0.451 231 V N 3.531 123.375 119.914 -0.116 0.000 2.567 231 V HA 0.249 4.371 4.120 0.003 0.000 0.298 231 V C -0.747 175.289 176.094 -0.097 0.000 1.047 231 V CA -0.760 61.488 62.300 -0.087 0.000 0.880 231 V CB 1.803 33.550 31.823 -0.126 0.000 1.009 231 V HN 0.621 nan 8.190 nan 0.000 0.429 232 K N 4.961 125.337 120.400 -0.040 0.000 2.156 232 K HA 0.726 5.048 4.320 0.003 0.000 0.271 232 K C -1.015 175.539 176.600 -0.077 0.000 0.995 232 K CA -0.474 55.793 56.287 -0.034 0.000 0.890 232 K CB 2.022 34.532 32.500 0.016 0.000 1.073 232 K HN 0.524 nan 8.250 nan 0.000 0.454 233 I N 2.751 123.250 120.570 -0.119 0.000 2.439 233 I HA 0.134 4.305 4.170 0.003 0.000 0.285 233 I C -0.890 175.106 176.117 -0.203 0.000 1.021 233 I CA -0.737 60.404 61.300 -0.265 0.000 1.091 233 I CB 1.766 39.466 38.000 -0.499 0.000 1.242 233 I HN 0.443 nan 8.210 nan 0.000 0.439 234 D N 7.552 127.867 120.400 -0.142 0.000 2.479 234 D HA 0.270 4.911 4.640 0.003 0.000 0.218 234 D C -0.074 176.210 176.300 -0.027 0.000 1.131 234 D CA -0.078 53.920 54.000 -0.003 0.000 0.916 234 D CB 0.565 41.405 40.800 0.066 0.000 1.022 234 D HN 0.123 nan 8.370 nan 0.000 0.515 235 F N 1.411 121.356 119.950 -0.008 0.000 2.535 235 F HA 0.079 4.607 4.527 0.002 0.000 0.332 235 F C 1.358 177.116 175.800 -0.069 0.000 1.208 235 F CA 0.104 58.070 58.000 -0.058 0.000 1.330 235 F CB 0.628 39.569 39.000 -0.099 0.000 1.167 235 F HN 0.003 nan 8.300 nan 0.000 0.597 236 K N 1.083 121.528 120.400 0.075 0.000 2.832 236 K HA 0.464 4.786 4.320 0.003 0.000 0.243 236 K C -0.694 175.819 176.600 -0.145 0.000 1.117 236 K CA -0.118 56.033 56.287 -0.226 0.000 1.068 236 K CB 0.696 33.105 32.500 -0.151 0.000 1.286 236 K HN 0.662 nan 8.250 nan 0.000 0.553 237 G N 1.092 109.801 108.800 -0.153 0.000 3.211 237 G HA2 0.413 4.375 3.960 0.003 0.000 0.167 237 G HA3 0.413 4.375 3.960 0.003 0.000 0.167 237 G C -1.058 173.798 174.900 -0.073 0.000 1.212 237 G CA -0.795 44.254 45.100 -0.086 0.000 0.928 237 G HN 0.450 nan 8.290 nan 0.000 0.607 238 N N -0.218 118.471 118.700 -0.019 0.000 2.372 238 N HA 0.427 5.168 4.740 0.003 0.000 0.291 238 N C -1.738 173.837 175.510 0.108 0.000 1.024 238 N CA -0.300 52.779 53.050 0.047 0.000 0.873 238 N CB 2.436 40.968 38.487 0.076 0.000 1.206 238 N HN 0.478 nan 8.380 nan 0.000 0.486 239 Y N 1.012 121.316 120.300 0.007 0.000 2.587 239 Y HA 0.679 5.230 4.550 0.002 0.000 0.337 239 Y C -0.315 175.613 175.900 0.046 0.000 1.065 239 Y CA -0.469 57.635 58.100 0.007 0.000 1.126 239 Y CB 1.408 39.861 38.460 -0.011 0.000 1.279 239 Y HN 0.737 nan 8.280 nan 0.000 0.489 240 S N 1.304 116.186 115.700 -1.363 0.000 2.688 240 S HA 0.530 5.002 4.470 0.003 0.000 0.269 240 S C -1.440 172.622 174.600 -0.897 0.000 1.060 240 S CA -0.641 57.033 58.200 -0.876 0.000 0.844 240 S CB 0.694 63.677 63.200 -0.361 0.000 1.095 240 S HN 1.151 nan 8.310 nan 0.000 0.466 241 S N -0.351 115.085 115.700 -0.441 0.000 2.592 241 S HA 0.490 4.962 4.470 0.003 0.000 0.275 241 S C -0.818 173.676 174.600 -0.176 0.000 1.169 241 S CA -0.480 57.562 58.200 -0.263 0.000 0.958 241 S CB 1.470 64.594 63.200 -0.127 0.000 1.095 241 S HN 0.633 nan 8.310 nan 0.000 0.471 242 D N 2.623 122.921 120.400 -0.170 0.000 2.312 242 D HA 0.124 4.766 4.640 0.003 0.000 0.211 242 D C 0.680 176.898 176.300 -0.137 0.000 0.964 242 D CA 0.612 54.532 54.000 -0.132 0.000 0.877 242 D CB -0.022 40.709 40.800 -0.115 0.000 0.924 242 D HN 0.524 nan 8.370 nan 0.000 0.515 243 L N 1.506 122.610 121.223 -0.199 0.000 2.490 243 L HA -0.024 4.317 4.340 0.003 0.000 0.274 243 L C 1.054 177.833 176.870 -0.150 0.000 1.201 243 L CA -0.178 54.455 54.840 -0.344 0.000 0.869 243 L CB 0.197 41.935 42.059 -0.535 0.000 1.123 243 L HN 0.104 nan 8.230 nan 0.000 0.484 244 N N 3.001 121.681 118.700 -0.034 0.000 2.293 244 N HA -0.134 4.608 4.740 0.003 0.000 0.253 244 N C 1.117 176.770 175.510 0.238 0.000 1.248 244 N CA 0.363 53.528 53.050 0.192 0.000 0.845 244 N CB 0.575 39.283 38.487 0.368 0.000 1.073 244 N HN 0.534 nan 8.380 nan 0.000 0.464 245 R N 3.368 123.953 120.500 0.142 0.000 2.261 245 R HA -0.189 4.153 4.340 0.003 0.000 0.236 245 R C 1.616 178.007 176.300 0.151 0.000 1.141 245 R CA 1.731 57.907 56.100 0.126 0.000 1.001 245 R CB -0.152 30.197 30.300 0.083 0.000 0.866 245 R HN 0.685 nan 8.270 nan 0.000 0.468 246 A N 0.405 123.335 122.820 0.183 0.000 1.873 246 A HA -0.104 4.217 4.320 0.003 0.000 0.215 246 A C 1.649 179.300 177.584 0.112 0.000 1.186 246 A CA 1.026 53.127 52.037 0.107 0.000 0.616 246 A CB -0.677 18.341 19.000 0.030 0.000 0.823 246 A HN 0.401 nan 8.150 nan 0.000 0.442 247 F N 1.299 121.263 119.950 0.024 0.000 2.354 247 F HA -0.176 4.352 4.527 0.002 0.000 0.300 247 F C 1.271 177.087 175.800 0.028 0.000 1.052 247 F CA 0.751 58.766 58.000 0.026 0.000 1.425 247 F CB -1.089 37.929 39.000 0.030 0.000 1.095 247 F HN 0.302 nan 8.300 nan 0.000 0.560 253 P HA 0.294 nan 4.420 nan 0.000 0.237 253 P C -0.285 177.021 177.300 0.011 0.000 1.723 253 P CA 0.338 63.441 63.100 0.005 0.000 0.882 253 P CB 0.438 32.137 31.700 -0.002 0.000 1.810 254 I N 0.979 121.571 120.570 0.036 0.000 2.707 254 I HA 0.459 4.630 4.170 0.003 0.000 0.309 254 I C -2.348 173.803 176.117 0.056 0.000 1.001 254 I CA -3.014 58.318 61.300 0.053 0.000 1.129 254 I CB 2.325 40.378 38.000 0.089 0.000 1.308 254 I HN -0.133 nan 8.210 nan 0.000 0.466 255 P HA 0.160 nan 4.420 nan 0.000 0.276 255 P C -1.066 176.354 177.300 0.199 0.000 1.230 255 P CA -0.197 62.998 63.100 0.160 0.000 0.776 255 P CB 0.390 32.285 31.700 0.325 0.000 0.888 256 T N 2.546 117.215 114.554 0.191 0.000 2.656 256 T HA 0.122 4.473 4.350 0.003 0.000 0.258 256 T C 0.607 175.462 174.700 0.259 0.000 1.020 256 T CA 0.308 62.530 62.100 0.203 0.000 1.191 256 T CB -0.261 68.709 68.868 0.171 0.000 1.004 256 T HN 0.473 nan 8.240 nan 0.000 0.498 257 A N 3.701 126.618 122.820 0.162 0.000 2.371 257 A HA 0.546 4.867 4.320 0.003 0.000 0.257 257 A C 1.251 178.892 177.584 0.095 0.000 1.089 257 A CA -0.339 51.757 52.037 0.098 0.000 0.794 257 A CB 0.329 19.384 19.000 0.091 0.000 1.029 257 A HN 0.946 nan 8.150 nan 0.000 0.488 258 T N -1.601 112.971 114.554 0.031 0.000 3.337 258 T HA 0.439 4.791 4.350 0.003 0.000 0.299 258 T C 1.031 175.730 174.700 -0.002 0.000 0.998 258 T CA 0.817 62.932 62.100 0.026 0.000 0.948 258 T CB -0.376 68.491 68.868 -0.002 0.000 1.170 258 T HN 2.350 nan 8.240 nan 0.000 0.508 259 G N 0.963 109.763 108.800 -0.001 0.000 2.337 259 G HA2 0.065 4.026 3.960 0.003 0.000 0.290 259 G HA3 0.065 4.026 3.960 0.003 0.000 0.290 259 G C 1.297 176.177 174.900 -0.034 0.000 1.003 259 G CA 0.762 45.859 45.100 -0.004 0.000 0.825 259 G HN 1.926 nan 8.290 nan 0.000 0.509 260 G N -1.986 106.772 108.800 -0.070 0.000 2.225 260 G HA2 0.156 4.118 3.960 0.003 0.000 0.254 260 G HA3 0.156 4.118 3.960 0.003 0.000 0.254 260 G C 0.930 175.774 174.900 -0.093 0.000 0.988 260 G CA 1.175 46.219 45.100 -0.094 0.000 0.625 260 G HN 2.273 nan 8.290 nan 0.000 0.527 261 A N 0.192 122.975 122.820 -0.061 0.000 2.425 261 A HA 0.639 4.961 4.320 0.003 0.000 0.242 261 A C 0.679 178.225 177.584 -0.063 0.000 1.077 261 A CA 1.413 53.423 52.037 -0.045 0.000 0.781 261 A CB 0.342 19.336 19.000 -0.011 0.000 1.020 261 A HN 0.804 nan 8.150 nan 0.000 0.494 262 T N 2.104 116.630 114.554 -0.047 0.000 2.895 262 T HA 0.596 4.948 4.350 0.003 0.000 0.283 262 T C -0.189 174.521 174.700 0.018 0.000 1.014 262 T CA -0.448 61.629 62.100 -0.039 0.000 1.037 262 T CB 1.163 70.001 68.868 -0.049 0.000 1.006 262 T HN 0.798 nan 8.240 nan 0.000 0.468 263 Q N 0.583 120.420 119.800 0.062 0.000 2.462 263 Q HA 0.593 4.934 4.340 0.003 0.000 0.285 263 Q C -1.088 174.974 176.000 0.104 0.000 1.035 263 Q CA -0.900 54.959 55.803 0.094 0.000 0.799 263 Q CB 1.486 30.303 28.738 0.131 0.000 1.452 263 Q HN 0.441 nan 8.270 nan 0.000 0.404 264 S N -0.120 115.629 115.700 0.082 0.000 2.563 264 S HA 0.492 4.964 4.470 0.003 0.000 0.284 264 S C -0.110 174.516 174.600 0.043 0.000 1.331 264 S CA 0.632 58.843 58.200 0.019 0.000 1.047 264 S CB 0.318 63.540 63.200 0.037 0.000 0.859 264 S HN 0.651 nan 8.310 nan 0.000 0.514 265 G N 1.557 110.287 108.800 -0.117 0.000 2.620 265 G HA2 0.644 4.606 3.960 0.003 0.000 0.301 265 G HA3 0.644 4.606 3.960 0.003 0.000 0.301 265 G C -2.106 172.637 174.900 -0.260 0.000 1.347 265 G CA -0.504 44.574 45.100 -0.037 0.000 0.971 265 G HN 0.565 nan 8.290 nan 0.000 0.488 266 Y N 0.095 120.413 120.300 0.029 0.000 2.391 266 Y HA 0.733 5.284 4.550 0.003 0.000 0.341 266 Y C -0.118 175.810 175.900 0.047 0.000 0.965 266 Y CA -0.922 57.210 58.100 0.053 0.000 1.067 266 Y CB 2.699 41.186 38.460 0.045 0.000 1.199 266 Y HN 0.548 nan 8.280 nan 0.000 0.450 267 L N 1.707 123.061 121.223 0.217 0.000 2.472 267 L HA 0.661 5.003 4.340 0.003 0.000 0.260 267 L C -1.201 175.814 176.870 0.243 0.000 0.963 267 L CA -0.353 54.590 54.840 0.171 0.000 0.829 267 L CB 2.433 44.529 42.059 0.061 0.000 1.348 267 L HN 0.610 nan 8.230 nan 0.000 0.408 268 T N 4.949 119.608 114.554 0.176 0.000 2.821 268 T HA 0.375 4.727 4.350 0.003 0.000 0.307 268 T C -0.607 174.194 174.700 0.168 0.000 1.034 268 T CA -0.220 61.976 62.100 0.159 0.000 0.953 268 T CB 0.735 69.662 68.868 0.099 0.000 0.968 268 T HN 0.336 nan 8.240 nan 0.000 0.462 269 L N 4.925 126.279 121.223 0.218 0.000 2.290 269 L HA 0.442 4.784 4.340 0.003 0.000 0.284 269 L C -0.247 176.698 176.870 0.125 0.000 1.078 269 L CA -0.153 54.818 54.840 0.218 0.000 0.815 269 L CB 0.210 42.428 42.059 0.264 0.000 1.162 269 L HN 0.477 nan 8.230 nan 0.000 0.435 270 N N 5.642 124.472 118.700 0.217 0.000 2.457 270 N HA 0.424 5.165 4.740 0.003 0.000 0.250 270 N C -1.238 174.266 175.510 -0.009 0.000 0.982 270 N CA -0.435 52.681 53.050 0.111 0.000 0.941 270 N CB 0.952 39.536 38.487 0.163 0.000 1.120 270 N HN 0.525 nan 8.380 nan 0.000 0.505 271 L N 3.954 125.050 121.223 -0.212 0.000 2.261 271 L HA 0.431 4.773 4.340 0.003 0.000 0.289 271 L C -2.130 174.478 176.870 -0.438 0.000 1.059 271 L CA -2.020 52.511 54.840 -0.515 0.000 0.816 271 L CB 0.542 42.167 42.059 -0.724 0.000 1.191 271 L HN 0.228 nan 8.230 nan 0.000 0.431 272 P HA -0.064 nan 4.420 nan 0.000 0.264 272 P C -0.527 176.534 177.300 -0.399 0.000 1.179 272 P CA -0.010 62.740 63.100 -0.583 0.000 0.763 272 P CB 0.415 31.421 31.700 -1.158 0.000 0.806 273 E N 2.872 122.864 120.200 -0.347 0.000 2.342 273 E HA 0.534 4.886 4.350 0.003 0.000 0.257 273 E C -0.360 176.027 176.600 -0.355 0.000 1.150 273 E CA -0.823 55.362 56.400 -0.358 0.000 0.926 273 E CB 0.835 30.333 29.700 -0.337 0.000 1.074 273 E HN 0.320 nan 8.360 nan 0.000 0.449 274 M N 1.037 120.422 119.600 -0.359 0.000 2.433 274 M HA 0.359 4.841 4.480 0.003 0.000 0.290 274 M C -2.243 174.057 176.300 0.001 0.000 1.173 274 M CA -0.610 54.575 55.300 -0.191 0.000 0.905 274 M CB 1.739 34.229 32.600 -0.184 0.000 1.692 274 M HN 0.602 nan 8.290 nan 0.000 0.462 275 W N 2.786 124.104 121.300 0.029 0.000 2.702 275 W HA 0.602 5.263 4.660 0.003 0.000 0.331 275 W C -0.955 175.603 176.519 0.064 0.000 1.049 275 W CA -0.479 56.919 57.345 0.087 0.000 1.230 275 W CB 1.672 31.221 29.460 0.149 0.000 1.408 275 W HN 0.609 nan 8.180 nan 0.000 0.492 276 E N 2.215 122.563 120.200 0.246 0.000 2.287 276 E HA 0.399 4.750 4.350 0.003 0.000 0.274 276 E C -1.917 174.736 176.600 0.087 0.000 0.896 276 E CA -0.393 56.094 56.400 0.144 0.000 0.788 276 E CB 2.763 32.519 29.700 0.092 0.000 1.244 276 E HN 0.133 nan 8.360 nan 0.000 0.408 277 V N 3.134 123.105 119.914 0.095 0.000 2.483 277 V HA 0.650 4.771 4.120 0.003 0.000 0.295 277 V C -0.557 175.603 176.094 0.110 0.000 1.035 277 V CA -0.050 62.299 62.300 0.082 0.000 0.896 277 V CB 1.738 33.608 31.823 0.077 0.000 0.986 277 V HN 0.766 nan 8.190 nan 0.000 0.447 278 S N 3.545 119.301 115.700 0.093 0.000 2.570 278 S HA 0.921 5.393 4.470 0.003 0.000 0.270 278 S C -0.575 174.015 174.600 -0.017 0.000 1.149 278 S CA -0.225 57.999 58.200 0.039 0.000 0.837 278 S CB 1.945 65.147 63.200 0.003 0.000 1.124 278 S HN 1.208 nan 8.310 nan 0.000 0.465 279 G N -0.203 108.409 108.800 -0.315 0.000 2.619 279 G HA2 0.667 4.628 3.960 0.003 0.000 0.296 279 G HA3 0.667 4.628 3.960 0.003 0.000 0.296 279 G C -2.304 172.216 174.900 -0.633 0.000 1.334 279 G CA -0.823 43.982 45.100 -0.491 0.000 0.934 279 G HN 1.064 nan 8.290 nan 0.000 0.476 280 Y N 1.178 121.121 120.300 -0.595 0.000 2.386 280 Y HA 0.557 5.108 4.550 0.003 0.000 0.334 280 Y C -1.183 174.575 175.900 -0.236 0.000 1.002 280 Y CA -1.117 56.793 58.100 -0.317 0.000 1.068 280 Y CB 1.862 40.200 38.460 -0.204 0.000 1.203 280 Y HN 0.423 nan 8.280 nan 0.000 0.443 281 N N 5.783 124.188 118.700 -0.492 0.000 2.491 281 N HA 0.210 4.951 4.740 0.003 0.000 0.274 281 N C -0.832 174.454 175.510 -0.374 0.000 1.023 281 N CA -0.735 52.142 53.050 -0.287 0.000 0.902 281 N CB 1.777 40.241 38.487 -0.038 0.000 1.267 281 N HN 0.540 nan 8.380 nan 0.000 0.503 282 R N 2.776 123.141 120.500 -0.225 0.000 4.680 282 R HA 0.118 4.460 4.340 0.003 0.000 0.222 282 R C 0.986 177.310 176.300 0.040 0.000 1.803 282 R CA -0.218 55.857 56.100 -0.041 0.000 1.560 282 R CB -1.079 29.289 30.300 0.114 0.000 1.412 282 R HN 0.408 nan 8.270 nan 0.000 0.815 283 V N -0.046 119.888 119.914 0.033 0.000 2.311 283 V HA -0.298 3.823 4.120 0.003 0.000 0.256 283 V C 1.018 177.169 176.094 0.095 0.000 1.077 283 V CA 2.475 64.809 62.300 0.058 0.000 1.067 283 V CB -0.380 31.471 31.823 0.046 0.000 0.659 283 V HN 0.579 nan 8.190 nan 0.000 0.451 284 D N -3.119 117.383 120.400 0.170 0.000 2.581 284 D HA 0.328 4.970 4.640 0.003 0.000 0.232 284 D C -2.269 174.150 176.300 0.198 0.000 1.143 284 D CA -1.777 52.339 54.000 0.193 0.000 0.881 284 D CB 2.021 42.992 40.800 0.284 0.000 1.500 284 D HN -0.183 nan 8.370 nan 0.000 0.458 285 P HA -0.153 nan 4.420 nan 0.000 0.218 285 P C 0.401 177.769 177.300 0.113 0.000 1.146 285 P CA 1.481 64.630 63.100 0.081 0.000 0.820 285 P CB 0.153 31.884 31.700 0.051 0.000 0.778 286 Q N -4.032 115.892 119.800 0.208 0.000 2.217 286 Q HA 0.082 4.423 4.340 0.003 0.000 0.217 286 Q C -0.399 175.677 176.000 0.126 0.000 0.844 286 Q CA -0.029 55.862 55.803 0.147 0.000 0.957 286 Q CB 0.411 29.170 28.738 0.035 0.000 1.127 286 Q HN 0.283 nan 8.270 nan 0.000 0.503 287 W N 0.284 121.766 121.300 0.303 0.000 2.785 287 W HA 0.682 5.344 4.660 0.003 0.000 0.333 287 W C -0.772 175.828 176.519 0.135 0.000 1.062 287 W CA -0.695 56.781 57.345 0.219 0.000 1.233 287 W CB 1.504 31.037 29.460 0.122 0.000 1.413 287 W HN -0.189 nan 8.180 nan 0.000 0.489 288 A N 3.079 126.080 122.820 0.302 0.000 2.414 288 A HA 0.848 5.170 4.320 0.003 0.000 0.306 288 A C -1.854 175.689 177.584 -0.068 0.000 1.054 288 A CA -0.732 51.321 52.037 0.027 0.000 0.724 288 A CB 1.344 20.346 19.000 0.004 0.000 1.267 288 A HN 0.578 nan 8.150 nan 0.000 0.418 289 I N 2.497 122.950 120.570 -0.196 0.000 2.474 289 I HA 0.536 4.708 4.170 0.003 0.000 0.294 289 I C -0.661 175.335 176.117 -0.203 0.000 1.005 289 I CA -0.138 61.050 61.300 -0.187 0.000 1.113 289 I CB 1.356 39.344 38.000 -0.020 0.000 1.289 289 I HN 0.763 nan 8.210 nan 0.000 0.436 290 H N 5.989 125.083 119.070 0.039 0.000 2.856 290 H HA 0.559 5.117 4.556 0.003 0.000 0.355 290 H C -1.902 173.447 175.328 0.035 0.000 1.079 290 H CA -0.720 55.276 56.048 -0.085 0.000 1.240 290 H CB 0.981 30.745 29.762 0.004 0.000 1.701 290 H HN 0.550 nan 8.280 nan 0.000 0.527 291 Y N 0.530 120.923 120.300 0.155 0.000 2.597 291 Y HA 0.684 5.236 4.550 0.003 0.000 0.340 291 Y C -0.906 175.073 175.900 0.132 0.000 1.097 291 Y CA -1.031 57.141 58.100 0.120 0.000 1.037 291 Y CB 1.872 40.377 38.460 0.076 0.000 1.305 291 Y HN 0.904 nan 8.280 nan 0.000 0.463 292 S N 1.419 117.269 115.700 0.249 0.000 2.567 292 S HA 0.726 5.198 4.470 0.003 0.000 0.270 292 S C -2.409 172.312 174.600 0.202 0.000 1.152 292 S CA -0.730 57.581 58.200 0.186 0.000 0.835 292 S CB 2.067 65.335 63.200 0.113 0.000 1.115 292 S HN 1.087 nan 8.310 nan 0.000 0.459 293 L N 1.327 122.672 121.223 0.203 0.000 2.385 293 L HA 0.937 5.278 4.340 0.003 0.000 0.273 293 L C -0.700 176.312 176.870 0.236 0.000 0.990 293 L CA -0.400 54.586 54.840 0.244 0.000 0.821 293 L CB 1.555 43.776 42.059 0.271 0.000 1.279 293 L HN 1.285 nan 8.230 nan 0.000 0.412 294 A N 4.046 127.012 122.820 0.244 0.000 2.356 294 A HA 0.609 4.930 4.320 0.003 0.000 0.310 294 A C -2.053 175.632 177.584 0.167 0.000 1.075 294 A CA -0.414 51.733 52.037 0.184 0.000 0.746 294 A CB 0.865 19.919 19.000 0.089 0.000 1.221 294 A HN 0.651 nan 8.150 nan 0.000 0.443 295 Y N 1.744 122.042 120.300 -0.004 0.000 2.342 295 Y HA 0.567 5.119 4.550 0.003 0.000 0.338 295 Y C -0.078 175.761 175.900 -0.103 0.000 0.965 295 Y CA 0.096 58.083 58.100 -0.188 0.000 1.159 295 Y CB 1.698 40.072 38.460 -0.142 0.000 1.157 295 Y HN 0.569 nan 8.280 nan 0.000 0.486 296 T N 4.302 118.564 114.554 -0.485 0.000 2.786 296 T HA 0.192 4.544 4.350 0.003 0.000 0.283 296 T C -0.465 173.911 174.700 -0.540 0.000 0.992 296 T CA -0.825 61.034 62.100 -0.403 0.000 0.954 296 T CB 0.562 69.261 68.868 -0.283 0.000 0.934 296 T HN 0.624 nan 8.240 nan 0.000 0.440 297 S N 2.444 117.883 115.700 -0.435 0.000 4.139 297 S HA 0.082 4.553 4.470 0.003 0.000 0.215 297 S C 0.648 175.130 174.600 -0.197 0.000 1.390 297 S CA -0.883 57.149 58.200 -0.281 0.000 0.885 297 S CB -0.488 62.631 63.200 -0.134 0.000 1.560 297 S HN 0.808 nan 8.310 nan 0.000 0.449 298 W N 1.614 122.860 121.300 -0.089 0.000 2.747 298 W HA -0.024 4.638 4.660 0.003 0.000 0.244 298 W C 1.968 178.581 176.519 0.158 0.000 1.270 298 W CA 0.168 57.552 57.345 0.065 0.000 1.333 298 W CB -0.376 29.158 29.460 0.122 0.000 1.139 298 W HN 0.524 nan 8.180 nan 0.000 0.662 299 S N -0.199 115.641 115.700 0.234 0.000 2.399 299 S HA -0.242 4.230 4.470 0.003 0.000 0.231 299 S C 1.585 176.272 174.600 0.145 0.000 1.022 299 S CA 1.185 59.497 58.200 0.188 0.000 0.983 299 S CB -0.274 62.999 63.200 0.122 0.000 0.803 299 S HN 0.446 nan 8.310 nan 0.000 0.480 300 Q N -0.545 119.312 119.800 0.095 0.000 2.364 300 Q HA 0.006 4.348 4.340 0.003 0.000 0.209 300 Q C 0.087 176.170 176.000 0.137 0.000 0.977 300 Q CA 0.571 56.412 55.803 0.064 0.000 0.885 300 Q CB -0.071 28.657 28.738 -0.017 0.000 0.941 300 Q HN 0.475 nan 8.270 nan 0.000 0.464 301 F N 1.271 121.242 119.950 0.035 0.000 2.359 301 F HA 0.184 4.713 4.527 0.003 0.000 0.355 301 F C 0.685 176.427 175.800 -0.097 0.000 1.132 301 F CA -0.423 57.582 58.000 0.008 0.000 1.246 301 F CB 0.486 39.578 39.000 0.154 0.000 1.569 301 F HN -0.161 nan 8.300 nan 0.000 0.561 302 Q N 2.394 122.014 119.800 -0.299 0.000 2.212 302 Q HA 0.021 4.363 4.340 0.003 0.000 0.199 302 Q C 0.188 175.828 176.000 -0.600 0.000 0.950 302 Q CA 0.879 56.471 55.803 -0.351 0.000 0.863 302 Q CB 0.304 28.961 28.738 -0.135 0.000 0.944 302 Q HN 0.830 nan 8.270 nan 0.000 0.465 303 Q N -1.697 117.695 119.800 -0.680 0.000 2.832 303 Q HA 0.530 4.871 4.340 0.003 0.000 0.322 303 Q C -1.579 174.114 176.000 -0.512 0.000 0.842 303 Q CA -0.848 54.603 55.803 -0.586 0.000 0.780 303 Q CB 0.775 29.357 28.738 -0.261 0.000 1.411 303 Q HN -0.016 nan 8.270 nan 0.000 0.490 304 L N 1.225 122.294 121.223 -0.257 0.000 2.485 304 L HA 0.535 4.877 4.340 0.003 0.000 0.260 304 L C -1.547 175.336 176.870 0.022 0.000 0.998 304 L CA 0.028 54.832 54.840 -0.060 0.000 0.883 304 L CB 1.576 43.661 42.059 0.042 0.000 1.196 304 L HN 0.659 nan 8.230 nan 0.000 0.443 305 K N 3.170 123.583 120.400 0.023 0.000 2.413 305 K HA 0.862 5.183 4.320 0.003 0.000 0.257 305 K C -1.021 175.617 176.600 0.063 0.000 0.946 305 K CA -0.522 55.787 56.287 0.036 0.000 0.823 305 K CB 1.660 34.157 32.500 -0.005 0.000 1.109 305 K HN 0.571 nan 8.250 nan 0.000 0.427 306 A N 3.109 125.977 122.820 0.079 0.000 2.274 306 A HA 0.457 4.779 4.320 0.003 0.000 0.309 306 A C -0.589 176.992 177.584 -0.005 0.000 1.226 306 A CA -0.346 51.710 52.037 0.031 0.000 0.853 306 A CB 1.244 20.230 19.000 -0.024 0.000 1.146 306 A HN 0.656 nan 8.150 nan 0.000 0.518 307 T N 1.804 116.395 114.554 0.061 0.000 2.856 307 T HA 0.553 4.904 4.350 0.003 0.000 0.283 307 T C 0.534 175.327 174.700 0.156 0.000 1.008 307 T CA -0.159 61.980 62.100 0.066 0.000 0.997 307 T CB 1.125 70.025 68.868 0.053 0.000 0.992 307 T HN 0.958 nan 8.240 nan 0.000 0.454 308 S N 1.813 117.567 115.700 0.089 0.000 2.632 308 S HA 0.206 4.678 4.470 0.003 0.000 0.267 308 S C 1.704 176.387 174.600 0.138 0.000 1.276 308 S CA -0.379 57.908 58.200 0.145 0.000 0.998 308 S CB 0.669 63.918 63.200 0.082 0.000 0.953 308 S HN 0.758 nan 8.310 nan 0.000 0.547 309 T N 1.098 115.774 114.554 0.203 0.000 2.699 309 T HA -0.217 4.134 4.350 0.003 0.000 0.268 309 T C 2.098 176.788 174.700 -0.018 0.000 1.036 309 T CA 1.873 64.027 62.100 0.089 0.000 1.147 309 T CB -1.399 67.564 68.868 0.158 0.000 0.862 309 T HN 0.904 nan 8.240 nan 0.000 0.446 310 S N 1.302 117.015 115.700 0.021 0.000 2.419 310 S HA 0.151 4.622 4.470 0.003 0.000 0.235 310 S C 2.101 176.687 174.600 -0.022 0.000 1.019 310 S CA 1.086 59.288 58.200 0.002 0.000 0.982 310 S CB -0.835 62.377 63.200 0.020 0.000 0.789 310 S HN 1.172 nan 8.310 nan 0.000 0.490 311 G N 0.475 109.259 108.800 -0.028 0.000 2.211 311 G HA2 -0.136 3.826 3.960 0.003 0.000 0.201 311 G HA3 -0.136 3.826 3.960 0.003 0.000 0.201 311 G C -0.459 174.428 174.900 -0.021 0.000 0.997 311 G CA -0.060 45.015 45.100 -0.042 0.000 0.652 311 G HN 0.512 nan 8.290 nan 0.000 0.500 312 D N 1.030 121.425 120.400 -0.007 0.000 2.360 312 D HA 0.501 5.143 4.640 0.003 0.000 0.242 312 D C 0.503 176.791 176.300 -0.021 0.000 1.184 312 D CA 0.563 54.557 54.000 -0.009 0.000 0.930 312 D CB 0.661 41.463 40.800 0.002 0.000 1.161 312 D HN 0.015 nan 8.370 nan 0.000 0.447 313 T N 1.978 116.512 114.554 -0.032 0.000 2.728 313 T HA 0.147 4.498 4.350 0.003 0.000 0.296 313 T C 1.073 175.717 174.700 -0.093 0.000 0.940 313 T CA -0.568 61.499 62.100 -0.055 0.000 1.013 313 T CB 0.501 69.338 68.868 -0.050 0.000 0.912 313 T HN 0.105 nan 8.240 nan 0.000 0.484 314 L N 2.618 123.728 121.223 -0.188 0.000 2.354 314 L HA 0.452 4.794 4.340 0.003 0.000 0.212 314 L C 0.233 176.929 176.870 -0.289 0.000 1.091 314 L CA 0.926 55.534 54.840 -0.386 0.000 0.828 314 L CB -0.501 40.955 42.059 -1.005 0.000 0.973 314 L HN 0.599 nan 8.230 nan 0.000 0.461 315 F N -0.109 119.639 119.950 -0.337 0.000 2.635 315 F HA 0.515 5.043 4.527 0.002 0.000 0.314 315 F C -0.755 174.977 175.800 -0.113 0.000 1.119 315 F CA -0.585 57.307 58.000 -0.180 0.000 1.000 315 F CB 1.331 40.229 39.000 -0.169 0.000 1.278 315 F HN -0.117 nan 8.300 nan 0.000 0.446 316 Q N 5.042 124.419 119.800 -0.704 0.000 2.377 316 Q HA 0.459 4.801 4.340 0.003 0.000 0.279 316 Q C -2.036 173.651 176.000 -0.521 0.000 1.049 316 Q CA -1.014 54.540 55.803 -0.415 0.000 0.825 316 Q CB 2.242 30.857 28.738 -0.206 0.000 1.401 316 Q HN 0.577 nan 8.270 nan 0.000 0.404 317 K N 2.208 122.457 120.400 -0.251 0.000 2.619 317 K HA 0.193 4.515 4.320 0.003 0.000 0.251 317 K C -1.890 174.661 176.600 -0.082 0.000 0.987 317 K CA -0.561 55.634 56.287 -0.153 0.000 0.844 317 K CB 1.171 33.629 32.500 -0.070 0.000 1.237 317 K HN 0.857 nan 8.250 nan 0.000 0.447 318 H N 2.468 121.470 119.070 -0.113 0.000 2.732 318 H HA 0.163 4.720 4.556 0.003 0.000 0.351 318 H C 0.463 175.730 175.328 -0.101 0.000 1.090 318 H CA 0.749 56.732 56.048 -0.108 0.000 1.431 318 H CB 1.033 30.760 29.762 -0.058 0.000 1.447 318 H HN 0.577 nan 8.280 nan 0.000 0.582 319 E N 2.692 122.416 120.200 -0.794 0.000 2.406 319 E HA 0.137 4.488 4.350 0.003 0.000 0.204 319 E C 0.733 177.115 176.600 -0.365 0.000 0.820 319 E CA 0.658 56.735 56.400 -0.537 0.000 1.136 319 E CB 0.033 29.141 29.700 -0.987 0.000 1.129 319 E HN 0.932 nan 8.360 nan 0.000 0.530 320 G N 3.140 111.537 108.800 -0.671 0.000 2.334 320 G HA2 -0.277 3.684 3.960 0.003 0.000 0.279 320 G HA3 -0.277 3.684 3.960 0.003 0.000 0.279 320 G C -0.124 174.955 174.900 0.298 0.000 0.918 320 G CA 0.435 45.446 45.100 -0.149 0.000 1.314 320 G HN 0.131 nan 8.290 nan 0.000 0.463 321 F N 0.227 120.196 119.950 0.032 0.000 2.379 321 F HA 0.472 5.001 4.527 0.003 0.000 0.332 321 F C 1.157 177.040 175.800 0.139 0.000 1.096 321 F CA -0.980 57.091 58.000 0.119 0.000 1.105 321 F CB 1.454 40.619 39.000 0.274 0.000 1.189 321 F HN 0.317 nan 8.300 nan 0.000 0.515 322 K N 0.753 121.311 120.400 0.263 0.000 2.208 322 K HA 0.395 4.717 4.320 0.003 0.000 0.247 322 K C -1.431 175.271 176.600 0.169 0.000 0.953 322 K CA -1.125 55.275 56.287 0.187 0.000 0.837 322 K CB 1.341 33.917 32.500 0.127 0.000 1.131 322 K HN 0.296 nan 8.250 nan 0.000 0.431 323 D N 0.656 121.116 120.400 0.100 0.000 2.449 323 D HA 0.232 4.873 4.640 0.003 0.000 0.236 323 D C -0.426 175.808 176.300 -0.109 0.000 1.149 323 D CA 0.455 54.396 54.000 -0.098 0.000 0.878 323 D CB 0.918 41.546 40.800 -0.288 0.000 1.198 323 D HN 0.712 nan 8.370 nan 0.000 0.446 324 A N 1.225 123.917 122.820 -0.215 0.000 2.527 324 A HA 0.665 4.987 4.320 0.003 0.000 0.293 324 A C -1.586 175.908 177.584 -0.149 0.000 1.117 324 A CA -0.703 51.301 52.037 -0.055 0.000 0.723 324 A CB 1.024 20.032 19.000 0.015 0.000 1.313 324 A HN 0.434 nan 8.150 nan 0.000 0.411 325 Y N -0.063 120.254 120.300 0.029 0.000 2.549 325 Y HA 0.753 5.305 4.550 0.003 0.000 0.339 325 Y C 0.543 176.474 175.900 0.052 0.000 1.053 325 Y CA -0.506 57.649 58.100 0.093 0.000 1.105 325 Y CB 1.734 40.302 38.460 0.179 0.000 1.258 325 Y HN 0.714 nan 8.280 nan 0.000 0.478 326 R N 2.681 123.327 120.500 0.243 0.000 2.532 326 R HA 0.509 4.851 4.340 0.003 0.000 0.297 326 R C -2.088 174.309 176.300 0.162 0.000 0.984 326 R CA -0.570 55.596 56.100 0.109 0.000 0.884 326 R CB 1.210 31.507 30.300 -0.004 0.000 1.182 326 R HN 0.645 nan 8.270 nan 0.000 0.442 327 I N 2.850 123.519 120.570 0.165 0.000 2.474 327 I HA 0.607 4.778 4.170 0.003 0.000 0.294 327 I C -0.831 175.366 176.117 0.133 0.000 1.005 327 I CA -0.580 60.827 61.300 0.179 0.000 1.113 327 I CB 1.761 39.889 38.000 0.214 0.000 1.289 327 I HN 0.809 nan 8.210 nan 0.000 0.436 328 A N 7.693 130.592 122.820 0.132 0.000 2.459 328 A HA 0.728 5.049 4.320 0.003 0.000 0.296 328 A C -1.825 175.860 177.584 0.167 0.000 1.039 328 A CA -0.497 51.606 52.037 0.110 0.000 0.698 328 A CB 1.687 20.712 19.000 0.041 0.000 1.261 328 A HN 0.644 nan 8.150 nan 0.000 0.405 329 L N 1.988 123.302 121.223 0.151 0.000 2.401 329 L HA 0.895 5.236 4.340 0.003 0.000 0.266 329 L C 0.103 177.037 176.870 0.107 0.000 0.991 329 L CA -0.265 54.667 54.840 0.153 0.000 0.818 329 L CB 2.273 44.400 42.059 0.113 0.000 1.321 329 L HN 1.097 nan 8.230 nan 0.000 0.413 330 G N 0.606 109.421 108.800 0.024 0.000 2.608 330 G HA2 0.540 4.502 3.960 0.003 0.000 0.291 330 G HA3 0.540 4.502 3.960 0.003 0.000 0.291 330 G C -1.597 173.005 174.900 -0.496 0.000 1.425 330 G CA -0.159 44.906 45.100 -0.058 0.000 0.787 330 G HN 0.567 nan 8.290 nan 0.000 0.484 331 T N -1.661 112.733 114.554 -0.267 0.000 2.900 331 T HA 0.749 5.100 4.350 0.003 0.000 0.303 331 T C -1.026 173.739 174.700 0.109 0.000 1.142 331 T CA -0.320 61.643 62.100 -0.228 0.000 1.007 331 T CB 2.118 70.995 68.868 0.015 0.000 1.156 331 T HN 0.635 nan 8.240 nan 0.000 0.490 332 T N 3.446 118.091 114.554 0.153 0.000 2.841 332 T HA 0.492 4.844 4.350 0.003 0.000 0.283 332 T C -1.888 172.723 174.700 -0.148 0.000 1.000 332 T CA -0.395 61.715 62.100 0.016 0.000 0.977 332 T CB 0.927 69.725 68.868 -0.116 0.000 0.979 332 T HN 0.578 nan 8.240 nan 0.000 0.446 333 Y N 3.404 123.473 120.300 -0.385 0.000 2.478 333 Y HA 0.405 4.957 4.550 0.003 0.000 0.329 333 Y C -1.135 174.527 175.900 -0.397 0.000 0.967 333 Y CA -2.164 55.560 58.100 -0.626 0.000 1.255 333 Y CB 0.072 38.132 38.460 -0.666 0.000 1.103 333 Y HN 0.647 nan 8.280 nan 0.000 0.497 334 Y N 7.316 127.406 120.300 -0.349 0.000 2.570 334 Y HA 0.011 4.562 4.550 0.003 0.000 0.336 334 Y C 1.130 176.709 175.900 -0.536 0.000 1.284 334 Y CA -0.056 57.849 58.100 -0.324 0.000 1.761 334 Y CB -0.421 37.927 38.460 -0.187 0.000 1.724 334 Y HN 0.759 nan 8.280 nan 0.000 0.455 335 Y N 2.240 122.126 120.300 -0.691 0.000 2.006 335 Y HA -0.258 4.293 4.550 0.003 0.000 0.266 335 Y C 1.017 176.785 175.900 -0.220 0.000 1.133 335 Y CA 1.942 59.653 58.100 -0.650 0.000 1.098 335 Y CB 0.141 38.484 38.460 -0.194 0.000 0.969 335 Y HN 0.539 nan 8.280 nan 0.000 0.482 336 D N -2.658 117.621 120.400 -0.202 0.000 2.652 336 D HA 0.124 4.766 4.640 0.003 0.000 0.285 336 D C 0.116 176.354 176.300 -0.104 0.000 1.173 336 D CA -0.076 53.790 54.000 -0.223 0.000 0.981 336 D CB 0.351 41.044 40.800 -0.178 0.000 1.440 336 D HN 0.070 nan 8.370 nan 0.000 0.485 337 D N -0.675 119.654 120.400 -0.119 0.000 2.271 337 D HA -0.122 4.519 4.640 0.003 0.000 0.207 337 D C 1.159 177.317 176.300 -0.236 0.000 0.983 337 D CA 1.182 55.092 54.000 -0.149 0.000 0.878 337 D CB 0.098 40.823 40.800 -0.125 0.000 0.920 337 D HN 0.297 nan 8.370 nan 0.000 0.479 338 N N -1.184 117.365 118.700 -0.252 0.000 2.428 338 N HA 0.002 4.743 4.740 0.003 0.000 0.181 338 N C -0.042 175.002 175.510 -0.776 0.000 1.028 338 N CA 0.378 53.054 53.050 -0.623 0.000 0.877 338 N CB 0.248 38.390 38.487 -0.576 0.000 1.064 338 N HN 0.175 nan 8.380 nan 0.000 0.434 339 W N 1.359 122.527 121.300 -0.219 0.000 2.551 339 W HA 0.419 5.080 4.660 0.003 0.000 0.330 339 W C -0.357 175.909 176.519 -0.422 0.000 1.063 339 W CA -0.266 56.888 57.345 -0.319 0.000 1.222 339 W CB 1.367 30.764 29.460 -0.105 0.000 1.349 339 W HN -0.322 nan 8.180 nan 0.000 0.536 340 T N 2.701 116.958 114.554 -0.495 0.000 2.952 340 T HA 0.625 4.976 4.350 0.003 0.000 0.305 340 T C -1.322 172.933 174.700 -0.742 0.000 1.064 340 T CA -0.740 61.093 62.100 -0.445 0.000 1.008 340 T CB 1.019 69.734 68.868 -0.254 0.000 1.078 340 T HN 0.052 nan 8.240 nan 0.000 0.459 341 F N 1.636 121.563 119.950 -0.039 0.000 2.577 341 F HA 0.796 5.324 4.527 0.003 0.000 0.318 341 F C 0.359 176.157 175.800 -0.003 0.000 1.065 341 F CA -1.169 56.846 58.000 0.025 0.000 0.929 341 F CB 2.042 41.092 39.000 0.084 0.000 1.237 341 F HN 0.517 nan 8.300 nan 0.000 0.468 342 R N -0.066 120.553 120.500 0.198 0.000 2.604 342 R HA 0.844 5.186 4.340 0.003 0.000 0.270 342 R C -1.828 174.556 176.300 0.140 0.000 1.052 342 R CA -0.758 55.426 56.100 0.139 0.000 0.902 342 R CB 2.019 32.357 30.300 0.062 0.000 1.233 342 R HN 0.599 nan 8.270 nan 0.000 0.455 343 T N 0.188 114.829 114.554 0.145 0.000 2.887 343 T HA 0.858 5.209 4.350 0.003 0.000 0.292 343 T C -0.795 173.975 174.700 0.118 0.000 1.087 343 T CA -0.553 61.619 62.100 0.120 0.000 1.009 343 T CB 2.023 70.960 68.868 0.115 0.000 1.203 343 T HN 0.848 nan 8.240 nan 0.000 0.518 344 G N 0.596 109.455 108.800 0.099 0.000 2.733 344 G HA2 0.610 4.572 3.960 0.003 0.000 0.297 344 G HA3 0.610 4.572 3.960 0.003 0.000 0.297 344 G C -1.977 172.978 174.900 0.092 0.000 1.452 344 G CA -0.507 44.651 45.100 0.097 0.000 0.940 344 G HN 0.817 nan 8.290 nan 0.000 0.547 345 I N 0.668 121.302 120.570 0.107 0.000 2.689 345 I HA 0.877 5.049 4.170 0.003 0.000 0.299 345 I C -0.432 175.763 176.117 0.131 0.000 1.059 345 I CA -1.048 60.330 61.300 0.131 0.000 1.055 345 I CB 2.145 40.283 38.000 0.231 0.000 1.243 345 I HN 1.024 nan 8.210 nan 0.000 0.425 346 A N 5.578 128.483 122.820 0.141 0.000 2.605 346 A HA 0.703 5.025 4.320 0.003 0.000 0.294 346 A C -2.211 175.561 177.584 0.313 0.000 1.062 346 A CA -0.379 51.740 52.037 0.136 0.000 0.682 346 A CB 1.372 20.294 19.000 -0.129 0.000 1.278 346 A HN 0.623 nan 8.150 nan 0.000 0.410 347 F N 2.246 122.271 119.950 0.125 0.000 2.562 347 F HA 0.602 5.130 4.527 0.003 0.000 0.319 347 F C -1.527 174.343 175.800 0.116 0.000 1.154 347 F CA -0.765 57.351 58.000 0.192 0.000 0.931 347 F CB 1.947 41.073 39.000 0.210 0.000 1.198 347 F HN 0.619 nan 8.300 nan 0.000 0.444 348 D N 3.540 123.638 120.400 -0.504 0.000 2.549 348 D HA 0.282 4.923 4.640 0.003 0.000 0.251 348 D C -1.400 174.563 176.300 -0.561 0.000 1.153 348 D CA -0.704 53.080 54.000 -0.361 0.000 0.861 348 D CB 1.348 42.047 40.800 -0.169 0.000 1.207 348 D HN 0.415 nan 8.370 nan 0.000 0.543 349 D N 0.414 120.576 120.400 -0.397 0.000 2.304 349 D HA 0.297 4.938 4.640 0.003 0.000 0.250 349 D C 0.313 176.502 176.300 -0.184 0.000 1.107 349 D CA -0.702 53.134 54.000 -0.274 0.000 0.885 349 D CB 1.036 41.843 40.800 0.013 0.000 1.192 349 D HN 0.225 nan 8.370 nan 0.000 0.436 350 S N 1.823 117.397 115.700 -0.210 0.000 2.549 350 S HA 0.106 4.578 4.470 0.003 0.000 0.286 350 S C -1.382 173.032 174.600 -0.311 0.000 1.314 350 S CA -1.070 56.956 58.200 -0.291 0.000 1.062 350 S CB 0.552 63.590 63.200 -0.271 0.000 0.865 350 S HN 0.473 nan 8.310 nan 0.000 0.498 351 P HA 0.138 nan 4.420 nan 0.000 0.255 351 P C -0.437 176.515 177.300 -0.580 0.000 1.248 351 P CA 0.021 62.856 63.100 -0.441 0.000 0.807 351 P CB -0.013 31.380 31.700 -0.513 0.000 1.150 352 V N 2.529 122.017 119.914 -0.711 0.000 2.406 352 V HA 0.271 4.392 4.120 0.003 0.000 0.272 352 V C -2.274 173.686 176.094 -0.224 0.000 1.043 352 V CA -1.997 59.926 62.300 -0.628 0.000 0.915 352 V CB 0.761 32.187 31.823 -0.662 0.000 0.988 352 V HN -0.026 nan 8.190 nan 0.000 0.466 353 P HA 0.230 nan 4.420 nan 0.000 0.276 353 P C 0.839 178.151 177.300 0.020 0.000 1.235 353 P CA -0.100 63.001 63.100 0.003 0.000 0.772 353 P CB 1.184 32.920 31.700 0.061 0.000 0.871 354 A N 4.185 127.019 122.820 0.024 0.000 1.954 354 A HA -0.346 3.975 4.320 0.003 0.000 0.222 354 A C 1.860 179.481 177.584 0.063 0.000 1.199 354 A CA 2.394 54.454 52.037 0.039 0.000 0.657 354 A CB -1.388 17.638 19.000 0.044 0.000 0.823 354 A HN 0.736 nan 8.150 nan 0.000 0.463 355 Q N -0.747 119.096 119.800 0.072 0.000 2.291 355 Q HA -0.135 4.206 4.340 0.003 0.000 0.206 355 Q C 1.344 177.414 176.000 0.116 0.000 0.976 355 Q CA 1.709 57.565 55.803 0.088 0.000 0.875 355 Q CB -0.450 28.338 28.738 0.085 0.000 0.927 355 Q HN 0.863 nan 8.270 nan 0.000 0.450 356 N N -0.178 118.599 118.700 0.128 0.000 2.254 356 N HA 0.093 4.835 4.740 0.003 0.000 0.190 356 N C -0.475 175.130 175.510 0.158 0.000 1.107 356 N CA -0.436 52.719 53.050 0.174 0.000 0.869 356 N CB 0.449 39.072 38.487 0.226 0.000 0.983 356 N HN 0.052 nan 8.380 nan 0.000 0.487 357 R N 1.493 122.055 120.500 0.103 0.000 2.638 357 R HA 0.035 4.377 4.340 0.003 0.000 0.268 357 R C 0.042 176.406 176.300 0.105 0.000 1.006 357 R CA 0.565 56.715 56.100 0.082 0.000 1.088 357 R CB 0.321 30.652 30.300 0.052 0.000 0.950 357 R HN 0.141 nan 8.270 nan 0.000 0.419 358 S N 0.753 116.507 115.700 0.090 0.000 2.588 358 S HA 0.319 4.791 4.470 0.003 0.000 0.275 358 S C 0.782 175.381 174.600 -0.002 0.000 1.130 358 S CA -1.072 57.165 58.200 0.061 0.000 0.855 358 S CB 1.176 64.436 63.200 0.099 0.000 1.116 358 S HN 0.706 nan 8.310 nan 0.000 0.472 359 I N -0.884 119.617 120.570 -0.115 0.000 3.444 359 I HA 0.152 4.324 4.170 0.003 0.000 0.287 359 I C 1.470 177.632 176.117 0.075 0.000 1.302 359 I CA 0.293 61.519 61.300 -0.123 0.000 1.368 359 I CB -0.369 37.356 38.000 -0.458 0.000 1.048 359 I HN 0.477 nan 8.210 nan 0.000 0.487 360 S N 1.857 117.602 115.700 0.075 0.000 2.395 360 S HA 0.254 4.725 4.470 0.003 0.000 0.225 360 S C 1.130 175.795 174.600 0.110 0.000 1.027 360 S CA 0.612 58.890 58.200 0.130 0.000 0.965 360 S CB -0.136 63.135 63.200 0.120 0.000 0.812 360 S HN 0.501 nan 8.310 nan 0.000 0.482 361 I N 1.561 122.195 120.570 0.106 0.000 2.620 361 I HA 0.322 4.494 4.170 0.003 0.000 0.280 361 I C -2.969 173.167 176.117 0.032 0.000 1.143 361 I CA -2.311 59.044 61.300 0.091 0.000 1.163 361 I CB 1.005 39.108 38.000 0.171 0.000 1.461 361 I HN -0.197 nan 8.210 nan 0.000 0.530 362 P HA 0.082 nan 4.420 nan 0.000 0.252 362 P C -0.476 176.789 177.300 -0.058 0.000 1.694 362 P CA 0.356 63.440 63.100 -0.028 0.000 1.163 362 P CB -0.043 31.630 31.700 -0.044 0.000 1.934 363 D N 1.701 122.057 120.400 -0.074 0.000 2.332 363 D HA 0.438 5.080 4.640 0.003 0.000 0.252 363 D C -0.441 175.785 176.300 -0.124 0.000 1.050 363 D CA -0.163 53.762 54.000 -0.125 0.000 0.970 363 D CB 1.038 41.719 40.800 -0.198 0.000 1.141 363 D HN 0.151 nan 8.370 nan 0.000 0.485 364 Q N 1.124 120.842 119.800 -0.137 0.000 2.721 364 Q HA 0.220 4.562 4.340 0.003 0.000 0.282 364 Q C -1.549 174.384 176.000 -0.110 0.000 0.932 364 Q CA -0.839 54.903 55.803 -0.102 0.000 0.816 364 Q CB 0.193 28.896 28.738 -0.058 0.000 1.506 364 Q HN 0.276 nan 8.270 nan 0.000 0.399 365 D N 1.310 121.667 120.400 -0.073 0.000 2.548 365 D HA 0.134 4.775 4.640 0.003 0.000 0.231 365 D C -0.441 175.797 176.300 -0.102 0.000 1.142 365 D CA 0.756 54.680 54.000 -0.125 0.000 0.866 365 D CB 0.503 41.366 40.800 0.104 0.000 1.190 365 D HN 0.279 nan 8.370 nan 0.000 0.469 366 R N 0.896 121.234 120.500 -0.270 0.000 2.686 366 R HA 0.491 4.832 4.340 0.003 0.000 0.286 366 R C -0.915 175.498 176.300 0.188 0.000 0.969 366 R CA -0.950 55.129 56.100 -0.036 0.000 0.898 366 R CB 1.724 32.012 30.300 -0.019 0.000 1.183 366 R HN 0.328 nan 8.270 nan 0.000 0.456 367 F N 1.966 122.033 119.950 0.194 0.000 2.458 367 F HA 0.523 5.051 4.527 0.003 0.000 0.336 367 F C -1.513 174.413 175.800 0.211 0.000 1.114 367 F CA -1.190 57.010 58.000 0.334 0.000 0.987 367 F CB 0.919 40.093 39.000 0.289 0.000 1.130 367 F HN 0.435 nan 8.300 nan 0.000 0.458 368 W N 7.777 128.593 121.300 -0.807 0.000 2.587 368 W HA 0.631 5.293 4.660 0.003 0.000 0.324 368 W C -1.592 174.320 176.519 -1.011 0.000 1.040 368 W CA -0.915 55.985 57.345 -0.741 0.000 1.222 368 W CB 1.813 31.091 29.460 -0.304 0.000 1.381 368 W HN 0.436 nan 8.180 nan 0.000 0.483 369 L N 4.026 124.955 121.223 -0.491 0.000 2.410 369 L HA 0.831 5.173 4.340 0.003 0.000 0.270 369 L C -0.443 176.415 176.870 -0.021 0.000 0.983 369 L CA -0.620 54.097 54.840 -0.205 0.000 0.822 369 L CB 1.445 43.493 42.059 -0.019 0.000 1.285 369 L HN 0.385 nan 8.230 nan 0.000 0.409 370 S N 3.085 118.816 115.700 0.053 0.000 2.579 370 S HA 1.041 5.513 4.470 0.003 0.000 0.272 370 S C -0.950 173.701 174.600 0.086 0.000 1.141 370 S CA -0.280 57.965 58.200 0.075 0.000 0.843 370 S CB 1.609 64.859 63.200 0.083 0.000 1.122 370 S HN 1.326 nan 8.310 nan 0.000 0.468 371 A N -0.011 122.864 122.820 0.092 0.000 2.539 371 A HA 1.034 5.356 4.320 0.003 0.000 0.296 371 A C -0.126 177.509 177.584 0.084 0.000 1.073 371 A CA -0.396 51.703 52.037 0.103 0.000 0.700 371 A CB 1.447 20.523 19.000 0.127 0.000 1.296 371 A HN 1.980 nan 8.150 nan 0.000 0.405 372 G N -0.942 107.913 108.800 0.092 0.000 2.623 372 G HA2 0.730 4.692 3.960 0.003 0.000 0.290 372 G HA3 0.730 4.692 3.960 0.003 0.000 0.290 372 G C -0.986 173.972 174.900 0.096 0.000 1.437 372 G CA 0.296 45.428 45.100 0.054 0.000 0.798 372 G HN 1.406 nan 8.290 nan 0.000 0.488 373 T N -1.392 113.186 114.554 0.041 0.000 2.883 373 T HA 0.775 5.126 4.350 0.003 0.000 0.301 373 T C -1.277 173.351 174.700 -0.119 0.000 1.158 373 T CA -0.318 61.771 62.100 -0.019 0.000 1.007 373 T CB 2.124 71.094 68.868 0.170 0.000 1.186 373 T HN 0.667 nan 8.240 nan 0.000 0.499 374 T N 3.033 117.442 114.554 -0.242 0.000 3.011 374 T HA 0.411 4.763 4.350 0.003 0.000 0.303 374 T C -1.936 172.517 174.700 -0.411 0.000 0.997 374 T CA -0.372 61.570 62.100 -0.262 0.000 1.007 374 T CB 0.723 69.453 68.868 -0.230 0.000 1.017 374 T HN 0.548 nan 8.240 nan 0.000 0.443 375 Y N 3.080 123.011 120.300 -0.616 0.000 2.335 375 Y HA 0.631 5.183 4.550 0.003 0.000 0.339 375 Y C -0.183 175.236 175.900 -0.800 0.000 0.987 375 Y CA -0.876 56.647 58.100 -0.962 0.000 1.140 375 Y CB 0.697 38.467 38.460 -1.151 0.000 1.173 375 Y HN 0.753 nan 8.280 nan 0.000 0.486 376 A N 6.177 128.289 122.820 -1.180 0.000 2.276 376 A HA 0.395 4.717 4.320 0.003 0.000 0.316 376 A C -0.349 176.731 177.584 -0.841 0.000 1.229 376 A CA -0.541 51.051 52.037 -0.741 0.000 0.851 376 A CB -0.061 18.655 19.000 -0.474 0.000 1.165 376 A HN 0.930 nan 8.150 nan 0.000 0.513 377 F N 1.253 121.068 119.950 -0.225 0.000 2.367 377 F HA 0.011 4.539 4.527 0.003 0.000 0.298 377 F C 1.511 177.258 175.800 -0.089 0.000 1.094 377 F CA 1.425 59.382 58.000 -0.072 0.000 1.409 377 F CB 0.136 39.180 39.000 0.073 0.000 1.064 377 F HN 0.734 nan 8.300 nan 0.000 0.528 378 N N -2.652 116.086 118.700 0.064 0.000 1.961 378 N HA 0.004 4.746 4.740 0.003 0.000 0.219 378 N C 0.061 175.553 175.510 -0.030 0.000 1.432 378 N CA -0.249 52.810 53.050 0.016 0.000 0.747 378 N CB -0.365 38.159 38.487 0.062 0.000 1.121 378 N HN 0.013 nan 8.380 nan 0.000 0.575 379 K N -1.352 119.012 120.400 -0.060 0.000 3.509 379 K HA -0.155 4.167 4.320 0.003 0.000 0.302 379 K C -0.688 175.868 176.600 -0.075 0.000 1.355 379 K CA 1.486 57.727 56.287 -0.077 0.000 0.953 379 K CB -1.249 31.204 32.500 -0.078 0.000 1.321 379 K HN 0.316 nan 8.250 nan 0.000 0.461 380 D N -1.185 119.177 120.400 -0.063 0.000 2.399 380 D HA 0.217 4.859 4.640 0.003 0.000 0.269 380 D C -0.096 176.129 176.300 -0.126 0.000 1.105 380 D CA 0.727 54.623 54.000 -0.173 0.000 0.844 380 D CB 0.991 41.659 40.800 -0.221 0.000 1.372 380 D HN 0.306 nan 8.370 nan 0.000 0.517 381 A N 0.556 123.435 122.820 0.099 0.000 2.449 381 A HA 0.748 5.069 4.320 0.003 0.000 0.302 381 A C -0.556 177.230 177.584 0.336 0.000 1.048 381 A CA -0.416 51.801 52.037 0.301 0.000 0.708 381 A CB 1.689 20.913 19.000 0.373 0.000 1.274 381 A HN 0.023 nan 8.150 nan 0.000 0.410 382 S N 0.004 115.902 115.700 0.331 0.000 2.567 382 S HA 0.695 5.166 4.470 0.003 0.000 0.270 382 S C -1.515 173.171 174.600 0.143 0.000 1.152 382 S CA -0.428 57.862 58.200 0.151 0.000 0.835 382 S CB 1.147 64.325 63.200 -0.037 0.000 1.115 382 S HN 2.069 nan 8.310 nan 0.000 0.459 383 V N 1.316 121.213 119.914 -0.030 0.000 2.604 383 V HA 0.673 4.795 4.120 0.003 0.000 0.305 383 V C -1.755 174.201 176.094 -0.229 0.000 1.043 383 V CA -0.487 61.698 62.300 -0.193 0.000 0.888 383 V CB 1.831 33.506 31.823 -0.247 0.000 0.995 383 V HN 1.026 nan 8.190 nan 0.000 0.429 384 D N 4.647 124.891 120.400 -0.261 0.000 2.278 384 D HA 0.553 5.195 4.640 0.003 0.000 0.245 384 D C -0.887 175.264 176.300 -0.248 0.000 1.052 384 D CA -0.004 53.868 54.000 -0.213 0.000 0.834 384 D CB 2.173 42.869 40.800 -0.173 0.000 1.194 384 D HN 0.363 nan 8.370 nan 0.000 0.481 385 V N 1.449 121.246 119.914 -0.196 0.000 2.483 385 V HA 0.758 4.880 4.120 0.003 0.000 0.297 385 V C 0.410 176.395 176.094 -0.183 0.000 1.027 385 V CA -0.603 61.569 62.300 -0.215 0.000 0.855 385 V CB 1.921 33.711 31.823 -0.054 0.000 0.995 385 V HN 0.640 nan 8.190 nan 0.000 0.424 386 G N 2.578 111.201 108.800 -0.295 0.000 2.563 386 G HA2 0.722 4.684 3.960 0.003 0.000 0.302 386 G HA3 0.722 4.684 3.960 0.003 0.000 0.302 386 G C -1.862 172.961 174.900 -0.127 0.000 1.301 386 G CA -0.738 44.258 45.100 -0.174 0.000 0.965 386 G HN 0.709 nan 8.290 nan 0.000 0.480 387 V N 0.034 119.964 119.914 0.028 0.000 2.888 387 V HA 0.879 5.001 4.120 0.003 0.000 0.309 387 V C -0.892 175.285 176.094 0.138 0.000 1.114 387 V CA -0.488 61.907 62.300 0.159 0.000 0.940 387 V CB 2.245 34.246 31.823 0.297 0.000 1.021 387 V HN 1.031 nan 8.190 nan 0.000 0.426 388 S N 4.137 119.918 115.700 0.134 0.000 2.536 388 S HA 0.639 5.111 4.470 0.003 0.000 0.271 388 S C -1.978 172.516 174.600 -0.177 0.000 1.134 388 S CA -0.399 57.806 58.200 0.009 0.000 0.897 388 S CB 1.538 64.748 63.200 0.017 0.000 1.094 388 S HN 0.967 nan 8.310 nan 0.000 0.473 389 Y N 4.430 124.430 120.300 -0.501 0.000 2.341 389 Y HA 0.734 5.285 4.550 0.003 0.000 0.337 389 Y C -0.699 174.761 175.900 -0.733 0.000 1.014 389 Y CA -0.663 56.881 58.100 -0.927 0.000 1.111 389 Y CB 1.117 38.973 38.460 -1.007 0.000 1.194 389 Y HN 0.645 nan 8.280 nan 0.000 0.462 390 M N 6.277 125.020 119.600 -1.429 0.000 2.253 390 M HA 0.266 4.748 4.480 0.003 0.000 0.314 390 M C -1.809 173.852 176.300 -1.066 0.000 1.019 390 M CA -0.524 54.066 55.300 -1.184 0.000 0.932 390 M CB 1.646 33.612 32.600 -1.058 0.000 1.606 390 M HN 0.862 nan 8.290 nan 0.000 0.430 391 H N 0.991 119.642 119.070 -0.698 0.000 2.679 391 H HA 0.728 5.285 4.556 0.003 0.000 0.360 391 H C -0.663 174.602 175.328 -0.105 0.000 1.105 391 H CA -0.274 55.568 56.048 -0.344 0.000 1.196 391 H CB 1.828 31.536 29.762 -0.089 0.000 1.636 391 H HN 0.784 nan 8.280 nan 0.000 0.531 392 G N 2.452 111.057 108.800 -0.325 0.000 2.473 392 G HA2 0.340 4.302 3.960 0.003 0.000 0.321 392 G HA3 0.340 4.302 3.960 0.003 0.000 0.321 392 G C -1.004 173.908 174.900 0.020 0.000 1.200 392 G CA -0.764 44.276 45.100 -0.101 0.000 0.963 392 G HN 0.623 nan 8.290 nan 0.000 0.483 393 Q N 0.142 119.992 119.800 0.083 0.000 2.364 393 Q HA 0.367 4.709 4.340 0.003 0.000 0.267 393 Q C 0.477 176.510 176.000 0.055 0.000 0.999 393 Q CA 0.123 55.991 55.803 0.108 0.000 0.886 393 Q CB 0.966 29.774 28.738 0.117 0.000 1.243 393 Q HN 0.466 nan 8.270 nan 0.000 0.415 394 S N 2.876 118.620 115.700 0.072 0.000 2.513 394 S HA 0.665 5.137 4.470 0.003 0.000 0.276 394 S C -0.657 173.975 174.600 0.054 0.000 1.254 394 S CA -0.223 58.010 58.200 0.055 0.000 1.053 394 S CB 0.017 63.260 63.200 0.072 0.000 0.958 394 S HN 0.587 nan 8.310 nan 0.000 0.491 395 V N 2.210 122.153 119.914 0.048 0.000 3.141 395 V HA 0.815 4.936 4.120 0.003 0.000 0.312 395 V C -1.355 174.782 176.094 0.072 0.000 1.157 395 V CA -1.233 61.098 62.300 0.053 0.000 1.041 395 V CB 1.699 33.543 31.823 0.035 0.000 1.071 395 V HN 0.640 nan 8.190 nan 0.000 0.441 396 K N 1.506 121.952 120.400 0.078 0.000 2.164 396 K HA 0.793 5.115 4.320 0.003 0.000 0.258 396 K C -0.922 175.750 176.600 0.120 0.000 0.951 396 K CA -0.391 55.958 56.287 0.103 0.000 0.844 396 K CB 1.476 34.029 32.500 0.088 0.000 1.099 396 K HN 0.749 nan 8.250 nan 0.000 0.435 397 I N 2.271 122.949 120.570 0.179 0.000 2.465 397 I HA 0.341 4.513 4.170 0.003 0.000 0.291 397 I C -0.639 175.644 176.117 0.277 0.000 1.014 397 I CA -0.873 60.553 61.300 0.209 0.000 1.093 397 I CB 1.799 39.923 38.000 0.206 0.000 1.267 397 I HN 0.359 nan 8.210 nan 0.000 0.431 398 N N 5.742 124.569 118.700 0.212 0.000 2.626 398 N HA 0.290 5.032 4.740 0.003 0.000 0.242 398 N C -1.051 174.588 175.510 0.216 0.000 1.005 398 N CA -0.282 52.888 53.050 0.200 0.000 0.905 398 N CB 1.913 40.474 38.487 0.124 0.000 1.128 398 N HN 0.638 nan 8.380 nan 0.000 0.512 399 E N 0.833 121.223 120.200 0.318 0.000 2.199 399 E HA 0.515 4.867 4.350 0.003 0.000 0.265 399 E C 0.590 177.382 176.600 0.320 0.000 0.882 399 E CA -0.602 55.974 56.400 0.293 0.000 0.759 399 E CB 1.392 31.273 29.700 0.302 0.000 1.148 399 E HN 0.612 nan 8.360 nan 0.000 0.412 400 G N 5.254 114.174 108.800 0.201 0.000 2.574 400 G HA2 -0.280 3.682 3.960 0.003 0.000 0.286 400 G HA3 -0.280 3.682 3.960 0.003 0.000 0.286 400 G C -1.308 173.626 174.900 0.057 0.000 1.212 400 G CA 0.156 45.348 45.100 0.152 0.000 0.979 400 G HN 0.622 nan 8.290 nan 0.000 0.557 401 P HA 0.215 nan 4.420 nan 0.000 0.245 401 P C 0.084 177.195 177.300 -0.316 0.000 1.203 401 P CA 0.623 63.565 63.100 -0.264 0.000 0.792 401 P CB 0.163 31.602 31.700 -0.435 0.000 0.997 402 Y N 0.345 120.592 120.300 -0.088 0.000 2.334 402 Y HA 0.510 5.062 4.550 0.003 0.000 0.325 402 Y C 1.017 176.755 175.900 -0.270 0.000 1.308 402 Y CA -0.362 57.563 58.100 -0.292 0.000 1.389 402 Y CB 0.685 38.798 38.460 -0.578 0.000 1.328 402 Y HN -0.203 nan 8.280 nan 0.000 0.532 403 Q N 1.254 120.887 119.800 -0.278 0.000 2.269 403 Q HA 0.440 4.781 4.340 0.003 0.000 0.263 403 Q C -1.807 174.058 176.000 -0.225 0.000 0.983 403 Q CA -0.418 55.321 55.803 -0.107 0.000 0.777 403 Q CB 1.468 30.185 28.738 -0.035 0.000 1.273 403 Q HN 0.532 nan 8.270 nan 0.000 0.440 404 F N 0.163 120.182 119.950 0.114 0.000 2.712 404 F HA 0.636 5.165 4.527 0.003 0.000 0.367 404 F C 0.002 175.857 175.800 0.092 0.000 1.132 404 F CA -0.999 57.068 58.000 0.111 0.000 1.066 404 F CB 1.386 40.462 39.000 0.126 0.000 1.416 404 F HN 0.303 nan 8.300 nan 0.000 0.515 405 E N 0.111 120.506 120.200 0.325 0.000 2.311 405 E HA 0.500 4.852 4.350 0.003 0.000 0.281 405 E C -1.725 174.969 176.600 0.156 0.000 0.905 405 E CA -0.491 56.023 56.400 0.191 0.000 0.778 405 E CB 1.895 31.679 29.700 0.140 0.000 1.240 405 E HN 0.662 nan 8.360 nan 0.000 0.410 406 S N 2.579 118.341 115.700 0.104 0.000 2.568 406 S HA 0.784 5.256 4.470 0.003 0.000 0.293 406 S C -0.919 173.697 174.600 0.026 0.000 1.089 406 S CA -0.922 57.313 58.200 0.058 0.000 0.945 406 S CB 1.877 65.095 63.200 0.029 0.000 1.077 406 S HN 0.443 nan 8.310 nan 0.000 0.485 407 E N 0.339 120.538 120.200 -0.000 0.000 2.340 407 E HA 0.805 5.157 4.350 0.003 0.000 0.273 407 E C -0.424 176.119 176.600 -0.094 0.000 0.891 407 E CA -1.121 55.259 56.400 -0.033 0.000 0.757 407 E CB 1.431 31.134 29.700 0.005 0.000 1.231 407 E HN 0.933 nan 8.360 nan 0.000 0.439 408 G N 0.847 109.537 108.800 -0.182 0.000 2.719 408 G HA2 0.633 4.594 3.960 0.003 0.000 0.298 408 G HA3 0.633 4.594 3.960 0.003 0.000 0.298 408 G C -1.529 173.132 174.900 -0.399 0.000 1.411 408 G CA -1.079 43.884 45.100 -0.227 0.000 0.991 408 G HN 0.678 nan 8.290 nan 0.000 0.509 409 K N -0.352 119.856 120.400 -0.320 0.000 2.508 409 K HA 0.891 5.213 4.320 0.003 0.000 0.260 409 K C -1.104 175.347 176.600 -0.247 0.000 0.949 409 K CA -0.994 55.069 56.287 -0.373 0.000 0.834 409 K CB 2.573 34.971 32.500 -0.170 0.000 1.365 409 K HN 1.283 nan 8.250 nan 0.000 0.437 410 A N 1.402 124.001 122.820 -0.369 0.000 2.604 410 A HA 0.659 4.981 4.320 0.003 0.000 0.295 410 A C -2.348 175.036 177.584 -0.333 0.000 1.067 410 A CA -0.893 51.000 52.037 -0.239 0.000 0.683 410 A CB 0.865 19.698 19.000 -0.279 0.000 1.281 410 A HN 0.659 nan 8.150 nan 0.000 0.407 411 W N 1.154 122.402 121.300 -0.088 0.000 2.666 411 W HA 0.694 5.355 4.660 0.003 0.000 0.334 411 W C -0.692 175.818 176.519 -0.014 0.000 1.051 411 W CA -0.447 56.900 57.345 0.004 0.000 1.224 411 W CB 1.859 31.388 29.460 0.115 0.000 1.405 411 W HN 0.426 nan 8.180 nan 0.000 0.513 412 L N 4.066 125.425 121.223 0.227 0.000 2.385 412 L HA 0.524 4.866 4.340 0.003 0.000 0.273 412 L C -1.085 175.971 176.870 0.311 0.000 0.990 412 L CA -0.922 54.025 54.840 0.179 0.000 0.821 412 L CB 1.263 43.333 42.059 0.018 0.000 1.279 412 L HN 0.372 nan 8.230 nan 0.000 0.412 413 F N 1.700 121.778 119.950 0.213 0.000 2.520 413 F HA 0.837 5.366 4.527 0.003 0.000 0.322 413 F C -0.076 175.777 175.800 0.088 0.000 1.103 413 F CA -0.384 57.720 58.000 0.174 0.000 0.926 413 F CB 2.266 41.391 39.000 0.209 0.000 1.154 413 F HN 0.427 nan 8.300 nan 0.000 0.453 414 G N 2.455 110.696 108.800 -0.932 0.000 2.667 414 G HA2 0.588 4.550 3.960 0.003 0.000 0.298 414 G HA3 0.588 4.550 3.960 0.003 0.000 0.298 414 G C -1.870 172.545 174.900 -0.809 0.000 1.377 414 G CA -0.834 43.865 45.100 -0.668 0.000 0.964 414 G HN 0.687 nan 8.290 nan 0.000 0.493 415 T N 1.592 115.863 114.554 -0.471 0.000 2.916 415 T HA 0.577 4.929 4.350 0.003 0.000 0.298 415 T C -0.723 173.865 174.700 -0.187 0.000 1.031 415 T CA -0.758 61.144 62.100 -0.329 0.000 0.993 415 T CB 1.764 70.546 68.868 -0.143 0.000 1.045 415 T HN 0.445 nan 8.240 nan 0.000 0.454 416 N N 1.181 119.738 118.700 -0.239 0.000 2.242 416 N HA 0.552 5.293 4.740 0.003 0.000 0.292 416 N C -1.760 173.636 175.510 -0.189 0.000 1.125 416 N CA -0.435 52.575 53.050 -0.067 0.000 0.783 416 N CB 2.145 40.620 38.487 -0.020 0.000 1.558 416 N HN 0.355 nan 8.380 nan 0.000 0.472 417 F N 0.996 121.007 119.950 0.102 0.000 2.469 417 F HA 0.440 4.968 4.527 0.003 0.000 0.332 417 F C 0.173 176.079 175.800 0.177 0.000 1.103 417 F CA -0.638 57.445 58.000 0.138 0.000 0.979 417 F CB 1.366 40.438 39.000 0.121 0.000 1.137 417 F HN 0.266 nan 8.300 nan 0.000 0.463 418 N N 1.653 120.551 118.700 0.329 0.000 2.319 418 N HA 0.577 5.318 4.740 0.003 0.000 0.305 418 N C -1.810 173.938 175.510 0.398 0.000 1.103 418 N CA -0.699 52.539 53.050 0.314 0.000 0.815 418 N CB 1.903 40.503 38.487 0.189 0.000 1.288 418 N HN 0.555 nan 8.380 nan 0.000 0.493 419 Y N 0.323 120.790 120.300 0.278 0.000 2.609 419 Y HA 0.760 5.311 4.550 0.003 0.000 0.336 419 Y C -1.591 174.544 175.900 0.392 0.000 1.129 419 Y CA -0.756 57.485 58.100 0.235 0.000 1.040 419 Y CB 1.406 39.925 38.460 0.097 0.000 1.310 419 Y HN 0.678 nan 8.280 nan 0.000 0.460 420 A N 2.216 124.634 122.820 -0.670 0.000 2.599 420 A HA 0.768 5.090 4.320 0.003 0.000 0.290 420 A C -2.217 175.129 177.584 -0.396 0.000 1.101 420 A CA -0.581 51.392 52.037 -0.107 0.000 0.674 420 A CB 0.774 19.765 19.000 -0.015 0.000 1.277 420 A HN 0.490 nan 8.150 nan 0.000 0.419 421 F N 0.000 119.917 119.950 -0.056 0.000 2.286 421 F HA 0.000 4.529 4.527 0.003 0.000 0.279 421 F CA 0.000 58.006 58.000 0.009 0.000 1.383 421 F CB 0.000 39.090 39.000 0.150 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574