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 3muu_1_E DATA FIRST_RESID 6 DATA SEQUENCE FTLTSPYLGT cSYcHHTVPc FSPVKIEQVW DEADDNTIRI QTSAQFGYDQ DATA SEQUENCE SGAASANKYR YXSLKQDHTV KEGTXDDIKI STSGPcRRLS YKGYFLLAKc DATA SEQUENCE PPGDSVTVSI VSSNSATScT LARKIKPKFV GREKYDLPPV HGKKIPcTVY DATA SEQUENCE DRLXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXL DATA SEQUENCE HLPFKLIPST cXVPVAHAPN VIHGFKHISL QLDTDHLTLL TTRRLGANPE DATA SEQUENCE PTTEWIVGKT VRNFTVDRDG LEYIWGNHEP VRVYAQXXXX XXXXXXXXXX DATA SEQUENCE XXGGGYEHAT TVPNVPQIPY KALVERAGYA PLNLEITVXS SEVLPSTNQE DATA SEQUENCE YITcKFTTVV PSPKIKccGS LEcQPAAHAG YTcKVFGGVY PFXWGGAQcF DATA SEQUENCE cDSENSQXSE AYVELSADcA SDHAQAIKVH TAAXKVGLRI VYGNTTSFLD DATA SEQUENCE VYVNGVTPGT SKDLKVIAGP ISASFTPFDH KVVIHRGLVY NYDFPEYGAX DATA SEQUENCE KPGAFGDIQA TSLTSKDLIA STDIRLLKPS AKNVHVPYTQ ASSGFEXWKN DATA SEQUENCE NSGRPLQETA PFGcKIAVNP LRAVDcSYGN IPISIDIPNA AFIRTSDAPL DATA SEQUENCE VSTVKcEVSE cTYSADFGGX ATLQYVSDRE GQcPVHSHSS TATLQESTVH DATA SEQUENCE VLEKGAVTVH FSTASPQANF IVSLcGKKTT cNAEc 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.762 175.800 -0.064 0.000 0.967 6 F CA 0.000 58.027 58.000 0.044 0.000 1.383 6 F CB 0.000 39.014 39.000 0.024 0.000 1.145 7 T N -0.031 114.441 114.554 -0.136 0.000 2.943 7 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 7 T C 0.096 174.744 174.700 -0.088 0.000 1.015 7 T CA -0.341 61.596 62.100 -0.272 0.000 1.042 7 T CB 1.790 70.328 68.868 -0.550 0.000 1.055 7 T HN 1.159 nan 8.240 nan 0.000 0.500 8 L N -1.166 120.007 121.223 -0.083 0.000 2.858 8 L HA 0.531 4.871 4.340 -0.000 0.000 0.251 8 L C 0.605 177.467 176.870 -0.013 0.000 1.149 8 L CA -0.464 54.366 54.840 -0.017 0.000 0.955 8 L CB -0.172 41.875 42.059 -0.019 0.000 1.289 8 L HN 0.781 nan 8.230 nan 0.000 0.542 9 T N -0.042 114.503 114.554 -0.015 0.000 2.903 9 T HA 0.773 5.123 4.350 -0.000 0.000 0.299 9 T C -0.563 174.166 174.700 0.048 0.000 1.093 9 T CA 0.090 62.212 62.100 0.037 0.000 1.002 9 T CB 1.587 70.508 68.868 0.089 0.000 1.127 9 T HN 0.376 nan 8.240 nan 0.000 0.488 10 S N 3.177 118.928 115.700 0.086 0.000 2.638 10 S HA 0.825 5.295 4.470 -0.000 0.000 0.302 10 S C -3.065 171.645 174.600 0.184 0.000 1.096 10 S CA -1.635 56.601 58.200 0.059 0.000 0.953 10 S CB 1.175 64.377 63.200 0.004 0.000 1.107 10 S HN 0.543 nan 8.310 nan 0.000 0.503 11 P HA 0.245 nan 4.420 nan 0.000 0.268 11 P C -0.912 176.534 177.300 0.244 0.000 1.204 11 P CA -0.087 63.111 63.100 0.163 0.000 0.768 11 P CB -0.126 31.587 31.700 0.021 0.000 0.842 12 Y N 1.025 121.391 120.300 0.110 0.000 2.699 12 Y HA 0.780 5.330 4.550 -0.000 0.000 0.326 12 Y C -0.942 174.972 175.900 0.023 0.000 1.141 12 Y CA -1.549 56.584 58.100 0.055 0.000 1.246 12 Y CB 0.851 39.332 38.460 0.035 0.000 1.426 12 Y HN 0.043 nan 8.280 nan 0.000 0.559 13 L N 1.096 122.291 121.223 -0.047 0.000 2.346 13 L HA 0.819 5.159 4.340 -0.000 0.000 0.274 13 L C -0.113 176.509 176.870 -0.415 0.000 1.007 13 L CA -0.910 53.770 54.840 -0.265 0.000 0.818 13 L CB 2.098 44.074 42.059 -0.138 0.000 1.284 13 L HN 0.989 nan 8.230 nan 0.000 0.424 14 G N -0.394 108.073 108.800 -0.554 0.000 2.667 14 G HA2 0.513 4.473 3.960 -0.000 0.000 0.298 14 G HA3 0.513 4.473 3.960 -0.000 0.000 0.298 14 G C -0.695 173.938 174.900 -0.446 0.000 1.377 14 G CA -0.522 44.314 45.100 -0.439 0.000 0.964 14 G HN 0.482 nan 8.290 nan 0.000 0.493 15 T N -1.391 112.995 114.554 -0.280 0.000 2.867 15 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 15 T C 0.288 174.979 174.700 -0.015 0.000 0.989 15 T CA -0.420 61.657 62.100 -0.040 0.000 1.159 15 T CB 0.764 69.713 68.868 0.134 0.000 0.928 15 T HN 0.681 nan 8.240 nan 0.000 0.538 16 c N 2.934 121.542 118.600 0.014 0.000 2.595 16 c HA 0.712 5.282 4.570 -0.000 0.000 0.338 16 c C 1.636 175.757 174.090 0.051 0.000 1.219 16 c CA -0.083 56.261 56.329 0.025 0.000 1.811 16 c CB 1.406 43.930 42.510 0.024 0.000 2.313 16 c HN 1.085 nan 8.230 nan 0.000 0.499 17 S N 0.278 116.015 115.700 0.062 0.000 2.512 17 S HA 0.208 4.678 4.470 -0.000 0.000 0.216 17 S C -0.311 174.371 174.600 0.137 0.000 1.006 17 S CA 0.061 58.305 58.200 0.073 0.000 0.915 17 S CB -0.017 63.215 63.200 0.053 0.000 0.824 17 S HN 0.825 nan 8.310 nan 0.000 0.497 18 Y N 0.528 120.829 120.300 0.001 0.000 2.330 18 Y HA 0.454 5.004 4.550 -0.000 0.000 0.324 18 Y C -1.687 174.211 175.900 -0.004 0.000 1.093 18 Y CA -1.120 56.982 58.100 0.002 0.000 1.103 18 Y CB 1.229 39.679 38.460 -0.017 0.000 1.183 18 Y HN 0.121 nan 8.280 nan 0.000 0.433 19 c N 7.061 125.642 118.600 -0.031 0.000 3.328 19 c HA 0.338 4.908 4.570 -0.000 0.000 0.230 19 c C 0.582 174.678 174.090 0.010 0.000 1.232 19 c CA -0.467 55.897 56.329 0.059 0.000 1.431 19 c CB -0.985 41.578 42.510 0.089 0.000 1.818 19 c HN 1.178 nan 8.230 nan 0.000 0.484 20 H N 0.196 119.223 119.070 -0.072 0.000 4.807 20 H HA -0.161 4.395 4.556 -0.000 0.000 0.103 20 H C 0.352 175.327 175.328 -0.588 0.000 0.622 20 H CA 2.347 58.241 56.048 -0.257 0.000 1.203 20 H CB -0.857 28.697 29.762 -0.347 0.000 0.637 20 H HN 0.760 nan 8.280 nan 0.000 0.601 21 H N -0.009 118.979 119.070 -0.136 0.000 2.529 21 H HA 0.207 4.763 4.556 -0.000 0.000 0.348 21 H C 1.539 176.521 175.328 -0.576 0.000 1.079 21 H CA 0.438 56.336 56.048 -0.250 0.000 1.198 21 H CB 1.483 31.171 29.762 -0.123 0.000 1.521 21 H HN 0.224 nan 8.280 nan 0.000 0.514 22 T N -0.480 113.747 114.554 -0.545 0.000 2.946 22 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 22 T C 1.021 175.529 174.700 -0.321 0.000 1.129 22 T CA 0.318 62.001 62.100 -0.694 0.000 1.103 22 T CB -0.587 68.166 68.868 -0.192 0.000 0.839 22 T HN 0.195 nan 8.240 nan 0.000 0.544 23 V N 3.388 123.195 119.914 -0.177 0.000 2.555 23 V HA 0.255 4.375 4.120 -0.000 0.000 0.286 23 V C -2.044 174.025 176.094 -0.042 0.000 1.044 23 V CA -2.057 60.199 62.300 -0.073 0.000 1.026 23 V CB 0.545 32.341 31.823 -0.045 0.000 0.981 23 V HN 0.234 nan 8.190 nan 0.000 0.480 24 P HA 0.172 nan 4.420 nan 0.000 0.265 24 P C -0.201 177.136 177.300 0.061 0.000 1.193 24 P CA 0.021 63.142 63.100 0.035 0.000 0.765 24 P CB 0.369 32.089 31.700 0.034 0.000 0.823 25 c N 1.951 120.606 118.600 0.092 0.000 3.327 25 c HA 0.706 5.276 4.570 -0.000 0.000 0.366 25 c C -0.492 173.734 174.090 0.226 0.000 2.438 25 c CA -0.748 55.665 56.329 0.141 0.000 1.438 25 c CB 0.506 43.091 42.510 0.126 0.000 2.876 25 c HN 0.417 nan 8.230 nan 0.000 0.483 26 F N 2.401 122.382 119.950 0.051 0.000 2.566 26 F HA 0.489 5.016 4.527 -0.000 0.000 0.352 26 F C 0.420 176.255 175.800 0.057 0.000 1.534 26 F CA 0.065 58.100 58.000 0.059 0.000 1.097 26 F CB 0.265 39.306 39.000 0.069 0.000 1.488 26 F HN 0.942 nan 8.300 nan 0.000 0.562 27 S N 1.549 117.242 115.700 -0.013 0.000 2.722 27 S HA 0.760 5.230 4.470 -0.000 0.000 0.292 27 S C -2.769 171.778 174.600 -0.088 0.000 1.135 27 S CA -1.502 56.702 58.200 0.007 0.000 1.003 27 S CB 1.956 65.189 63.200 0.054 0.000 1.067 27 S HN 0.170 nan 8.310 nan 0.000 0.546 28 P HA 0.192 nan 4.420 nan 0.000 0.293 28 P C 0.227 177.477 177.300 -0.084 0.000 1.298 28 P CA -0.167 62.895 63.100 -0.062 0.000 0.757 28 P CB -0.061 31.704 31.700 0.109 0.000 1.262 29 V N -4.329 115.522 119.914 -0.104 0.000 4.112 29 V HA -0.213 3.907 4.120 -0.000 0.000 0.233 29 V C 0.934 176.979 176.094 -0.082 0.000 0.458 29 V CA 1.210 63.466 62.300 -0.072 0.000 0.909 29 V CB -2.151 29.647 31.823 -0.041 0.000 0.963 29 V HN 0.730 nan 8.190 nan 0.000 1.260 30 K N 1.480 121.788 120.400 -0.153 0.000 2.416 30 K HA 0.282 4.602 4.320 -0.000 0.000 0.283 30 K C -0.002 176.554 176.600 -0.073 0.000 1.037 30 K CA -0.205 56.006 56.287 -0.126 0.000 0.995 30 K CB 0.514 32.896 32.500 -0.197 0.000 0.938 30 K HN 0.609 nan 8.250 nan 0.000 0.475 31 I N 5.500 126.050 120.570 -0.032 0.000 2.337 31 I HA 0.022 4.192 4.170 -0.000 0.000 0.291 31 I C 1.458 177.575 176.117 -0.001 0.000 1.046 31 I CA -0.123 61.172 61.300 -0.009 0.000 1.324 31 I CB 0.942 38.936 38.000 -0.010 0.000 1.409 31 I HN 0.598 nan 8.210 nan 0.000 0.494 32 E N 4.728 124.936 120.200 0.014 0.000 2.132 32 E HA 0.129 4.479 4.350 -0.000 0.000 0.193 32 E C 0.310 176.896 176.600 -0.024 0.000 0.951 32 E CA 0.633 57.048 56.400 0.026 0.000 0.843 32 E CB 0.602 30.343 29.700 0.068 0.000 0.807 32 E HN 0.660 nan 8.360 nan 0.000 0.467 33 Q N -0.277 119.485 119.800 -0.063 0.000 2.626 33 Q HA 0.565 4.905 4.340 -0.000 0.000 0.300 33 Q C -1.435 174.382 176.000 -0.305 0.000 0.988 33 Q CA -0.650 54.986 55.803 -0.278 0.000 0.761 33 Q CB 3.243 31.675 28.738 -0.511 0.000 1.494 33 Q HN -0.119 nan 8.270 nan 0.000 0.439 34 V N 0.229 119.798 119.914 -0.576 0.000 3.048 34 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 34 V C -1.726 174.107 176.094 -0.436 0.000 1.214 34 V CA -0.696 61.442 62.300 -0.270 0.000 0.984 34 V CB 2.499 34.264 31.823 -0.097 0.000 1.054 34 V HN 0.642 nan 8.190 nan 0.000 0.430 35 W N 2.107 123.444 121.300 0.062 0.000 2.600 35 W HA 0.502 5.162 4.660 -0.000 0.000 0.325 35 W C -0.846 175.750 176.519 0.127 0.000 1.034 35 W CA -0.442 56.966 57.345 0.105 0.000 1.226 35 W CB 2.058 31.607 29.460 0.149 0.000 1.379 35 W HN 0.592 nan 8.180 nan 0.000 0.466 36 D N 2.103 122.684 120.400 0.302 0.000 2.513 36 D HA 0.209 4.849 4.640 -0.000 0.000 0.295 36 D C 0.304 176.737 176.300 0.221 0.000 1.202 36 D CA 0.152 54.287 54.000 0.225 0.000 0.849 36 D CB 0.506 41.362 40.800 0.094 0.000 1.116 36 D HN 0.402 nan 8.370 nan 0.000 0.502 37 E N -0.060 120.326 120.200 0.310 0.000 2.568 37 E HA 0.302 4.652 4.350 -0.000 0.000 0.220 37 E C 0.562 177.202 176.600 0.066 0.000 0.869 37 E CA -0.380 56.136 56.400 0.193 0.000 1.268 37 E CB 0.876 30.731 29.700 0.259 0.000 1.252 37 E HN 0.311 nan 8.360 nan 0.000 0.606 38 A N 1.598 124.430 122.820 0.020 0.000 2.466 38 A HA -0.008 4.312 4.320 -0.000 0.000 0.238 38 A C 0.454 178.025 177.584 -0.022 0.000 1.074 38 A CA 0.087 52.050 52.037 -0.124 0.000 0.774 38 A CB 0.216 19.132 19.000 -0.139 0.000 1.015 38 A HN -0.021 nan 8.150 nan 0.000 0.498 39 D N 0.021 120.402 120.400 -0.032 0.000 2.194 39 D HA -0.029 4.611 4.640 -0.000 0.000 0.204 39 D C 0.507 176.823 176.300 0.027 0.000 0.964 39 D CA 0.910 54.908 54.000 -0.004 0.000 0.846 39 D CB -0.190 40.614 40.800 0.007 0.000 0.962 39 D HN 0.687 nan 8.370 nan 0.000 0.490 40 D N 0.353 120.772 120.400 0.031 0.000 2.362 40 D HA -0.085 4.555 4.640 -0.000 0.000 0.238 40 D C 0.400 176.744 176.300 0.074 0.000 1.212 40 D CA -0.056 53.984 54.000 0.067 0.000 0.902 40 D CB 0.475 41.308 40.800 0.055 0.000 1.180 40 D HN -0.259 nan 8.370 nan 0.000 0.445 41 N N 0.515 119.263 118.700 0.080 0.000 2.484 41 N HA 0.048 4.788 4.740 -0.000 0.000 0.245 41 N C -0.930 174.626 175.510 0.076 0.000 1.184 41 N CA -0.181 52.907 53.050 0.063 0.000 0.884 41 N CB -0.293 38.221 38.487 0.045 0.000 1.182 41 N HN 0.353 nan 8.380 nan 0.000 0.493 42 T N -2.182 112.447 114.554 0.126 0.000 2.944 42 T HA 0.671 5.021 4.350 -0.000 0.000 0.284 42 T C 0.061 174.869 174.700 0.179 0.000 1.010 42 T CA -0.726 61.459 62.100 0.143 0.000 1.025 42 T CB 1.723 70.705 68.868 0.190 0.000 1.079 42 T HN -0.059 nan 8.240 nan 0.000 0.516 43 I N 0.482 121.078 120.570 0.044 0.000 2.647 43 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 43 I C -0.112 175.907 176.117 -0.163 0.000 1.078 43 I CA -0.858 60.438 61.300 -0.006 0.000 1.048 43 I CB 2.415 40.426 38.000 0.018 0.000 1.239 43 I HN 0.625 nan 8.210 nan 0.000 0.421 44 R N 6.089 126.495 120.500 -0.158 0.000 2.343 44 R HA 0.753 5.093 4.340 -0.000 0.000 0.320 44 R C -1.537 174.959 176.300 0.326 0.000 0.956 44 R CA -0.426 55.657 56.100 -0.029 0.000 0.836 44 R CB 0.918 31.089 30.300 -0.216 0.000 1.151 44 R HN 0.630 nan 8.270 nan 0.000 0.450 45 I N 3.404 124.167 120.570 0.323 0.000 2.474 45 I HA 0.227 4.397 4.170 -0.000 0.000 0.294 45 I C -0.389 175.956 176.117 0.381 0.000 1.005 45 I CA -0.710 60.774 61.300 0.306 0.000 1.113 45 I CB 2.124 40.226 38.000 0.170 0.000 1.289 45 I HN 0.546 nan 8.210 nan 0.000 0.436 46 Q N 5.870 125.842 119.800 0.287 0.000 2.425 46 Q HA 0.361 4.701 4.340 -0.000 0.000 0.254 46 Q C -0.540 175.466 176.000 0.011 0.000 1.032 46 Q CA -0.585 55.242 55.803 0.041 0.000 0.798 46 Q CB 1.218 30.039 28.738 0.137 0.000 1.210 46 Q HN 0.830 nan 8.270 nan 0.000 0.491 47 T N -0.867 113.704 114.554 0.028 0.000 2.893 47 T HA 0.349 4.699 4.350 -0.000 0.000 0.279 47 T C 0.996 175.720 174.700 0.040 0.000 0.991 47 T CA -0.012 62.113 62.100 0.042 0.000 0.950 47 T CB 1.270 70.201 68.868 0.104 0.000 1.223 47 T HN 0.475 nan 8.240 nan 0.000 0.585 48 S N -1.105 114.537 115.700 -0.096 0.000 2.524 48 S HA 0.485 4.955 4.470 -0.000 0.000 0.215 48 S C 0.776 175.310 174.600 -0.110 0.000 0.986 48 S CA -0.243 57.777 58.200 -0.299 0.000 0.911 48 S CB -0.399 62.217 63.200 -0.974 0.000 0.805 48 S HN 1.086 nan 8.310 nan 0.000 0.501 49 A N 1.276 123.985 122.820 -0.184 0.000 2.303 49 A HA 0.656 4.976 4.320 -0.000 0.000 0.317 49 A C -0.208 176.915 177.584 -0.768 0.000 1.149 49 A CA -0.699 51.137 52.037 -0.335 0.000 0.822 49 A CB 0.703 19.534 19.000 -0.282 0.000 1.131 49 A HN 0.503 nan 8.150 nan 0.000 0.493 50 Q N 0.386 119.795 119.800 -0.652 0.000 2.230 50 Q HA 0.562 4.902 4.340 -0.000 0.000 0.253 50 Q C -1.527 174.184 176.000 -0.482 0.000 0.919 50 Q CA 0.142 55.549 55.803 -0.660 0.000 0.908 50 Q CB 1.419 29.931 28.738 -0.377 0.000 1.245 50 Q HN 0.657 nan 8.270 nan 0.000 0.437 51 F N -0.992 119.018 119.950 0.101 0.000 2.556 51 F HA 0.552 5.079 4.527 -0.000 0.000 0.327 51 F C 1.156 176.848 175.800 -0.182 0.000 1.059 51 F CA -0.480 57.535 58.000 0.024 0.000 0.953 51 F CB 1.989 40.965 39.000 -0.041 0.000 1.227 51 F HN 0.748 nan 8.300 nan 0.000 0.478 52 G N 0.610 109.354 108.800 -0.094 0.000 2.176 52 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 52 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 52 G C -0.784 173.678 174.900 -0.729 0.000 0.979 52 G CA -0.244 44.580 45.100 -0.460 0.000 0.641 52 G HN 0.615 nan 8.290 nan 0.000 0.530 53 Y N 0.334 120.686 120.300 0.086 0.000 2.553 53 Y HA 0.558 5.108 4.550 -0.000 0.000 0.347 53 Y C 0.712 176.622 175.900 0.018 0.000 1.019 53 Y CA -0.778 57.352 58.100 0.049 0.000 1.032 53 Y CB 1.323 39.802 38.460 0.033 0.000 1.284 53 Y HN 0.119 nan 8.280 nan 0.000 0.466 54 D N -0.285 120.212 120.400 0.160 0.000 2.502 54 D HA -0.023 4.617 4.640 -0.000 0.000 0.271 54 D C 1.113 177.439 176.300 0.044 0.000 1.228 54 D CA 0.721 54.757 54.000 0.061 0.000 1.032 54 D CB -0.200 40.625 40.800 0.041 0.000 0.925 54 D HN 0.461 nan 8.370 nan 0.000 0.248 55 Q N 0.005 119.823 119.800 0.029 0.000 2.062 55 Q HA 0.137 4.477 4.340 -0.000 0.000 0.196 55 Q C 0.922 176.934 176.000 0.019 0.000 0.967 55 Q CA 0.702 56.512 55.803 0.011 0.000 0.832 55 Q CB -0.028 28.712 28.738 0.003 0.000 0.899 55 Q HN 0.283 nan 8.270 nan 0.000 0.442 56 S N -0.619 115.103 115.700 0.036 0.000 2.738 56 S HA 0.485 4.955 4.470 -0.000 0.000 0.284 56 S C 0.387 175.024 174.600 0.062 0.000 1.146 56 S CA -0.465 57.755 58.200 0.033 0.000 0.997 56 S CB 1.270 64.489 63.200 0.032 0.000 1.081 56 S HN 0.358 nan 8.310 nan 0.000 0.553 57 G N 0.388 109.198 108.800 0.017 0.000 3.008 57 G HA2 0.483 4.443 3.960 -0.000 0.000 0.272 57 G HA3 0.483 4.443 3.960 -0.000 0.000 0.272 57 G C 0.127 175.150 174.900 0.207 0.000 0.764 57 G CA -0.008 45.051 45.100 -0.070 0.000 2.029 57 G HN 0.738 nan 8.290 nan 0.000 0.587 58 A N 1.322 124.363 122.820 0.368 0.000 3.158 58 A HA 0.917 5.237 4.320 -0.000 0.000 0.217 58 A C 0.690 178.484 177.584 0.351 0.000 1.469 58 A CA -0.013 52.208 52.037 0.306 0.000 0.885 58 A CB 0.806 19.909 19.000 0.171 0.000 1.662 58 A HN 1.291 nan 8.150 nan 0.000 0.512 59 A N 0.832 123.762 122.820 0.183 0.000 3.165 59 A HA 0.554 4.874 4.320 -0.000 0.000 0.331 59 A C -0.025 177.590 177.584 0.051 0.000 1.034 59 A CA 0.121 52.223 52.037 0.109 0.000 0.906 59 A CB -0.723 18.343 19.000 0.111 0.000 1.054 59 A HN 1.185 nan 8.150 nan 0.000 0.484 60 S N 0.559 116.269 115.700 0.017 0.000 2.415 60 S HA 0.500 4.970 4.470 -0.000 0.000 0.313 60 S C 1.163 175.759 174.600 -0.008 0.000 1.067 60 S CA -0.008 58.199 58.200 0.011 0.000 1.099 60 S CB 1.345 64.558 63.200 0.021 0.000 0.991 60 S HN 0.997 nan 8.310 nan 0.000 0.491 61 A N 2.939 125.774 122.820 0.024 0.000 1.986 61 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 61 A C 1.443 179.083 177.584 0.093 0.000 1.171 61 A CA 1.813 53.885 52.037 0.058 0.000 0.640 61 A CB -0.577 18.460 19.000 0.063 0.000 0.811 61 A HN 0.773 nan 8.150 nan 0.000 0.451 62 N N -0.577 118.157 118.700 0.058 0.000 2.642 62 N HA 0.191 4.931 4.740 -0.000 0.000 0.308 62 N C -1.310 174.219 175.510 0.033 0.000 1.914 62 N CA -0.215 52.867 53.050 0.053 0.000 0.893 62 N CB 0.179 38.706 38.487 0.066 0.000 1.322 62 N HN 0.063 nan 8.380 nan 0.000 0.490 63 K N 0.970 121.385 120.400 0.025 0.000 2.527 63 K HA 0.282 4.602 4.320 -0.000 0.000 0.260 63 K C -1.390 175.275 176.600 0.109 0.000 0.937 63 K CA -0.589 55.718 56.287 0.032 0.000 0.826 63 K CB 1.778 34.273 32.500 -0.009 0.000 1.359 63 K HN 0.236 nan 8.250 nan 0.000 0.434 64 Y N -0.919 119.411 120.300 0.051 0.000 2.662 64 Y HA 0.764 5.314 4.550 -0.000 0.000 0.335 64 Y C -0.410 175.557 175.900 0.113 0.000 1.066 64 Y CA -1.275 56.886 58.100 0.101 0.000 1.116 64 Y CB 1.496 40.078 38.460 0.204 0.000 1.308 64 Y HN 0.591 nan 8.280 nan 0.000 0.502 65 R N 0.594 121.208 120.500 0.191 0.000 2.774 65 R HA 0.734 5.074 4.340 -0.000 0.000 0.272 65 R C -2.023 174.475 176.300 0.331 0.000 1.000 65 R CA -0.833 55.377 56.100 0.184 0.000 0.906 65 R CB 2.376 32.718 30.300 0.069 0.000 1.227 65 R HN 0.974 nan 8.270 nan 0.000 0.468 69 L N 1.462 122.740 121.223 0.092 0.000 2.141 69 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 69 L C 1.627 178.555 176.870 0.095 0.000 1.094 69 L CA 1.962 56.876 54.840 0.123 0.000 0.763 69 L CB -0.629 41.498 42.059 0.114 0.000 0.908 69 L HN 0.667 nan 8.230 nan 0.000 0.437 70 K N -0.964 119.474 120.400 0.063 0.000 3.383 70 K HA 0.006 4.326 4.320 -0.000 0.000 0.164 70 K C 0.779 177.419 176.600 0.066 0.000 1.145 70 K CA 0.181 56.498 56.287 0.050 0.000 1.507 70 K CB 0.324 32.836 32.500 0.021 0.000 2.086 70 K HN 0.029 nan 8.250 nan 0.000 0.502 71 Q N 0.041 119.862 119.800 0.035 0.000 1.820 71 Q HA 0.019 4.359 4.340 -0.000 0.000 0.179 71 Q C -0.928 175.046 176.000 -0.043 0.000 0.798 71 Q CA 0.159 55.988 55.803 0.042 0.000 0.887 71 Q CB 0.859 29.624 28.738 0.046 0.000 1.240 71 Q HN 0.502 nan 8.270 nan 0.000 0.394 72 D N -0.088 120.293 120.400 -0.031 0.000 2.379 72 D HA -0.070 4.569 4.640 -0.000 0.000 0.243 72 D C -0.039 176.264 176.300 0.005 0.000 1.088 72 D CA 0.331 54.294 54.000 -0.060 0.000 0.925 72 D CB 0.014 40.800 40.800 -0.023 0.000 0.888 72 D HN 0.191 nan 8.370 nan 0.000 0.529 73 H N -1.626 117.450 119.070 0.010 0.000 3.179 73 H HA -0.153 4.403 4.556 -0.000 0.000 0.250 73 H C -0.340 174.973 175.328 -0.025 0.000 1.142 73 H CA 0.908 56.959 56.048 0.004 0.000 1.165 73 H CB -2.746 27.024 29.762 0.014 0.000 1.253 73 H HN 0.235 nan 8.280 nan 0.000 0.325 74 T N 0.003 114.597 114.554 0.067 0.000 2.754 74 T HA 0.344 4.694 4.350 -0.000 0.000 0.282 74 T C 1.056 175.704 174.700 -0.087 0.000 0.923 74 T CA -0.096 61.997 62.100 -0.012 0.000 1.164 74 T CB 1.057 69.904 68.868 -0.035 0.000 0.873 74 T HN 0.128 nan 8.240 nan 0.000 0.537 75 V N 5.212 125.076 119.914 -0.084 0.000 2.096 75 V HA 0.135 4.255 4.120 -0.000 0.000 0.259 75 V C 1.097 177.086 176.094 -0.175 0.000 1.420 75 V CA -0.894 61.320 62.300 -0.144 0.000 1.336 75 V CB -1.290 30.488 31.823 -0.075 0.000 1.394 75 V HN 0.822 nan 8.190 nan 0.000 0.494 76 K N 2.133 122.357 120.400 -0.293 0.000 2.138 76 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 76 K C -0.098 176.436 176.600 -0.110 0.000 1.015 76 K CA -0.592 55.580 56.287 -0.193 0.000 0.917 76 K CB 1.684 34.094 32.500 -0.150 0.000 1.021 76 K HN 0.560 nan 8.250 nan 0.000 0.485 77 E N 0.065 120.264 120.200 -0.002 0.000 2.336 77 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 77 E C -0.991 175.507 176.600 -0.170 0.000 0.906 77 E CA -1.092 55.267 56.400 -0.069 0.000 0.781 77 E CB 2.070 31.711 29.700 -0.097 0.000 1.261 77 E HN 0.802 nan 8.360 nan 0.000 0.436 78 G N 0.299 108.708 108.800 -0.652 0.000 3.022 78 G HA2 0.416 4.376 3.960 -0.000 0.000 0.284 78 G HA3 0.416 4.376 3.960 -0.000 0.000 0.284 78 G C -0.895 173.724 174.900 -0.468 0.000 1.375 78 G CA -0.257 44.508 45.100 -0.559 0.000 0.902 78 G HN 0.490 nan 8.290 nan 0.000 0.538 82 D N 0.594 121.012 120.400 0.031 0.000 2.388 82 D HA 0.281 4.921 4.640 -0.000 0.000 0.221 82 D C 0.135 176.384 176.300 -0.086 0.000 1.133 82 D CA 0.039 54.039 54.000 0.001 0.000 0.831 82 D CB 0.928 41.758 40.800 0.051 0.000 0.962 82 D HN 0.383 nan 8.370 nan 0.000 0.502 83 I N 1.386 121.853 120.570 -0.172 0.000 2.312 83 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 83 I C 0.238 176.254 176.117 -0.168 0.000 1.008 83 I CA -0.327 60.820 61.300 -0.255 0.000 1.226 83 I CB 0.962 38.697 38.000 -0.441 0.000 1.371 83 I HN -0.471 nan 8.210 nan 0.000 0.468 84 K N 7.134 127.461 120.400 -0.123 0.000 2.371 84 K HA 0.656 4.976 4.320 -0.000 0.000 0.251 84 K C -0.902 175.650 176.600 -0.081 0.000 0.934 84 K CA -0.808 55.428 56.287 -0.085 0.000 0.798 84 K CB 3.135 35.601 32.500 -0.056 0.000 1.204 84 K HN 0.443 nan 8.250 nan 0.000 0.427 85 I N 1.165 121.694 120.570 -0.069 0.000 2.676 85 I HA 0.329 4.498 4.170 -0.000 0.000 0.309 85 I C 0.125 176.207 176.117 -0.058 0.000 0.990 85 I CA -0.489 60.774 61.300 -0.062 0.000 1.168 85 I CB 1.907 39.875 38.000 -0.053 0.000 1.343 85 I HN 0.721 nan 8.210 nan 0.000 0.482 86 S N 0.761 116.424 115.700 -0.062 0.000 2.552 86 S HA 0.478 4.948 4.470 -0.000 0.000 0.272 86 S C -0.296 174.262 174.600 -0.070 0.000 1.150 86 S CA -0.182 57.981 58.200 -0.063 0.000 0.849 86 S CB 1.875 65.034 63.200 -0.068 0.000 1.113 86 S HN 0.771 nan 8.310 nan 0.000 0.458 87 T N -1.774 112.741 114.554 -0.065 0.000 3.397 87 T HA 0.374 4.724 4.350 -0.000 0.000 0.233 87 T C 1.203 175.856 174.700 -0.079 0.000 0.969 87 T CA 0.779 62.836 62.100 -0.072 0.000 1.316 87 T CB -0.293 68.541 68.868 -0.056 0.000 1.175 87 T HN 1.077 nan 8.240 nan 0.000 0.381 88 S N 0.637 116.299 115.700 -0.063 0.000 2.937 88 S HA 0.653 5.123 4.470 -0.000 0.000 0.252 88 S C 0.302 174.875 174.600 -0.046 0.000 1.022 88 S CA 0.200 58.364 58.200 -0.059 0.000 1.079 88 S CB -0.102 63.065 63.200 -0.054 0.000 1.035 88 S HN 1.078 nan 8.310 nan 0.000 0.594 89 G N 1.354 110.127 108.800 -0.044 0.000 2.578 89 G HA2 0.528 4.488 3.960 -0.000 0.000 0.302 89 G HA3 0.528 4.488 3.960 -0.000 0.000 0.302 89 G C -3.376 171.504 174.900 -0.034 0.000 1.243 89 G CA -0.696 44.383 45.100 -0.034 0.000 0.843 89 G HN 0.199 nan 8.290 nan 0.000 0.486 90 P HA 0.531 nan 4.420 nan 0.000 0.272 90 P C -0.770 176.512 177.300 -0.030 0.000 1.240 90 P CA -0.254 62.830 63.100 -0.027 0.000 0.791 90 P CB 0.953 32.640 31.700 -0.020 0.000 0.978 91 c N 1.363 119.944 118.600 -0.032 0.000 2.701 91 c HA 0.424 4.993 4.570 -0.000 0.000 0.336 91 c C -0.686 173.383 174.090 -0.034 0.000 1.123 91 c CA -0.662 55.647 56.329 -0.033 0.000 1.326 91 c CB 1.601 44.088 42.510 -0.039 0.000 1.833 91 c HN 0.462 nan 8.230 nan 0.000 0.473 92 R N 2.973 123.452 120.500 -0.034 0.000 2.295 92 R HA 0.412 4.752 4.340 -0.000 0.000 0.324 92 R C 0.319 176.587 176.300 -0.054 0.000 0.968 92 R CA -0.420 55.658 56.100 -0.037 0.000 0.837 92 R CB 0.963 31.244 30.300 -0.032 0.000 1.133 92 R HN 0.840 nan 8.270 nan 0.000 0.450 93 R N 2.163 122.630 120.500 -0.056 0.000 2.822 93 R HA 0.150 4.489 4.340 -0.000 0.000 0.277 93 R C 0.123 176.338 176.300 -0.142 0.000 1.102 93 R CA -0.465 55.581 56.100 -0.090 0.000 1.207 93 R CB 0.521 30.797 30.300 -0.040 0.000 1.139 93 R HN 0.428 nan 8.270 nan 0.000 0.557 94 L N -0.697 120.390 121.223 -0.226 0.000 2.688 94 L HA 0.159 4.499 4.340 -0.000 0.000 0.216 94 L C -0.038 176.601 176.870 -0.385 0.000 1.036 94 L CA 1.086 55.773 54.840 -0.255 0.000 0.906 94 L CB -0.032 41.899 42.059 -0.213 0.000 1.501 94 L HN 0.946 nan 8.230 nan 0.000 0.489 95 S N -1.166 114.269 115.700 -0.442 0.000 2.569 95 S HA 0.671 5.141 4.470 -0.000 0.000 0.280 95 S C -1.503 172.966 174.600 -0.218 0.000 1.111 95 S CA -0.534 57.425 58.200 -0.401 0.000 0.887 95 S CB 1.865 64.991 63.200 -0.125 0.000 1.095 95 S HN 0.088 nan 8.310 nan 0.000 0.476 96 Y N 0.335 120.745 120.300 0.183 0.000 2.335 96 Y HA 0.735 5.285 4.550 -0.000 0.000 0.338 96 Y C 0.236 176.350 175.900 0.356 0.000 0.977 96 Y CA -1.283 56.942 58.100 0.208 0.000 1.114 96 Y CB 1.596 40.083 38.460 0.045 0.000 1.182 96 Y HN 0.716 nan 8.280 nan 0.000 0.463 97 K N 2.055 122.813 120.400 0.597 0.000 3.022 97 K HA 0.500 4.820 4.320 -0.000 0.000 0.178 97 K C 0.734 177.605 176.600 0.450 0.000 1.089 97 K CA 0.282 56.747 56.287 0.296 0.000 0.916 97 K CB 0.161 32.476 32.500 -0.309 0.000 1.159 97 K HN 0.862 nan 8.250 nan 0.000 0.592 98 G N 1.281 110.354 108.800 0.455 0.000 3.729 98 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.327 98 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.327 98 G C 0.787 175.777 174.900 0.151 0.000 1.293 98 G CA 0.796 46.117 45.100 0.368 0.000 1.011 98 G HN 0.455 nan 8.290 nan 0.000 0.673 99 Y N 1.027 121.498 120.300 0.284 0.000 2.482 99 Y HA 0.546 5.096 4.550 -0.000 0.000 0.270 99 Y C 1.097 177.033 175.900 0.061 0.000 1.152 99 Y CA 0.118 58.234 58.100 0.027 0.000 1.292 99 Y CB 0.233 38.622 38.460 -0.119 0.000 1.070 99 Y HN 0.216 nan 8.280 nan 0.000 0.528 100 F N 0.157 120.413 119.950 0.510 0.000 2.458 100 F HA 0.534 5.061 4.527 -0.000 0.000 0.330 100 F C -0.172 175.974 175.800 0.576 0.000 1.082 100 F CA -1.028 57.272 58.000 0.500 0.000 0.995 100 F CB 1.184 40.407 39.000 0.373 0.000 1.170 100 F HN -0.384 nan 8.300 nan 0.000 0.478 101 L N 2.847 124.423 121.223 0.589 0.000 2.303 101 L HA 0.709 5.049 4.340 -0.000 0.000 0.266 101 L C -1.276 175.678 176.870 0.139 0.000 1.011 101 L CA -1.206 53.815 54.840 0.301 0.000 0.818 101 L CB 2.516 44.654 42.059 0.132 0.000 1.326 101 L HN 0.538 nan 8.230 nan 0.000 0.435 102 L N 1.587 122.731 121.223 -0.131 0.000 2.580 102 L HA 0.760 5.100 4.340 -0.000 0.000 0.266 102 L C -1.212 175.513 176.870 -0.242 0.000 0.955 102 L CA 0.056 54.696 54.840 -0.333 0.000 0.886 102 L CB 1.535 43.049 42.059 -0.908 0.000 1.263 102 L HN 0.764 nan 8.230 nan 0.000 0.406 103 A N 4.174 126.906 122.820 -0.146 0.000 2.564 103 A HA 0.733 5.053 4.320 -0.000 0.000 0.288 103 A C -1.558 175.991 177.584 -0.058 0.000 1.164 103 A CA -0.789 51.189 52.037 -0.098 0.000 0.712 103 A CB 1.969 20.928 19.000 -0.069 0.000 1.303 103 A HN 0.552 nan 8.150 nan 0.000 0.418 104 K N 0.239 120.614 120.400 -0.040 0.000 2.265 104 K HA 0.575 4.895 4.320 -0.000 0.000 0.267 104 K C -1.454 175.137 176.600 -0.016 0.000 0.994 104 K CA -0.255 56.024 56.287 -0.014 0.000 0.860 104 K CB 1.172 33.669 32.500 -0.005 0.000 1.099 104 K HN 0.704 nan 8.250 nan 0.000 0.448 105 c N 3.684 122.279 118.600 -0.010 0.000 2.719 105 c HA 0.487 5.057 4.570 -0.000 0.000 0.327 105 c C -1.428 172.654 174.090 -0.014 0.000 1.238 105 c CA -1.469 54.850 56.329 -0.017 0.000 1.727 105 c CB 1.558 44.055 42.510 -0.022 0.000 2.256 105 c HN 0.701 nan 8.230 nan 0.000 0.489 106 P HA 0.162 nan 4.420 nan 0.000 0.200 106 P C -1.589 175.695 177.300 -0.026 0.000 1.204 106 P CA 1.135 64.222 63.100 -0.022 0.000 0.886 106 P CB -0.984 30.702 31.700 -0.024 0.000 0.718 107 P HA 0.080 nan 4.420 nan 0.000 0.203 107 P C 0.433 177.712 177.300 -0.036 0.000 1.211 107 P CA 1.623 64.702 63.100 -0.036 0.000 0.913 107 P CB -0.488 31.188 31.700 -0.039 0.000 0.745 108 G N -0.298 108.477 108.800 -0.041 0.000 2.511 108 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.205 108 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.205 108 G C 0.030 174.901 174.900 -0.049 0.000 1.098 108 G CA 0.082 45.157 45.100 -0.042 0.000 0.812 108 G HN 0.261 nan 8.290 nan 0.000 0.497 109 D N -0.006 120.360 120.400 -0.057 0.000 2.369 109 D HA 0.234 4.874 4.640 -0.000 0.000 0.231 109 D C 1.726 177.981 176.300 -0.074 0.000 0.967 109 D CA 1.714 55.677 54.000 -0.062 0.000 0.905 109 D CB 0.652 41.414 40.800 -0.064 0.000 1.044 109 D HN 0.801 nan 8.370 nan 0.000 0.487 110 S N -1.355 114.292 115.700 -0.089 0.000 2.720 110 S HA 0.683 5.153 4.470 -0.000 0.000 0.287 110 S C -1.146 173.396 174.600 -0.097 0.000 1.168 110 S CA -0.745 57.394 58.200 -0.102 0.000 0.832 110 S CB 1.976 65.087 63.200 -0.148 0.000 1.166 110 S HN -0.189 nan 8.310 nan 0.000 0.493 111 V N 1.150 121.006 119.914 -0.097 0.000 2.638 111 V HA 0.682 4.802 4.120 -0.000 0.000 0.306 111 V C -0.858 175.180 176.094 -0.094 0.000 1.052 111 V CA -0.423 61.829 62.300 -0.081 0.000 0.885 111 V CB 1.794 33.586 31.823 -0.052 0.000 0.999 111 V HN 1.035 nan 8.190 nan 0.000 0.424 112 T N 3.902 118.397 114.554 -0.097 0.000 2.864 112 T HA 0.539 4.889 4.350 -0.000 0.000 0.299 112 T C -0.509 174.140 174.700 -0.085 0.000 1.011 112 T CA -0.400 61.634 62.100 -0.109 0.000 0.975 112 T CB 1.470 70.246 68.868 -0.154 0.000 0.962 112 T HN 0.349 nan 8.240 nan 0.000 0.448 113 V N 3.912 123.787 119.914 -0.066 0.000 2.398 113 V HA 0.793 4.913 4.120 -0.000 0.000 0.286 113 V C 0.122 176.174 176.094 -0.070 0.000 1.026 113 V CA -0.642 61.626 62.300 -0.054 0.000 0.868 113 V CB 1.267 33.083 31.823 -0.012 0.000 0.982 113 V HN 1.065 nan 8.190 nan 0.000 0.443 114 S N 4.668 120.318 115.700 -0.084 0.000 2.607 114 S HA 0.792 5.262 4.470 -0.000 0.000 0.273 114 S C -1.050 173.496 174.600 -0.090 0.000 1.148 114 S CA -0.923 57.227 58.200 -0.082 0.000 0.833 114 S CB 1.996 65.130 63.200 -0.110 0.000 1.130 114 S HN 0.455 nan 8.310 nan 0.000 0.470 115 I N 1.721 122.250 120.570 -0.068 0.000 2.378 115 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 115 I C -0.187 175.926 176.117 -0.007 0.000 0.992 115 I CA -1.185 60.059 61.300 -0.094 0.000 1.154 115 I CB 1.966 39.869 38.000 -0.161 0.000 1.315 115 I HN 0.644 nan 8.210 nan 0.000 0.448 116 V N 1.822 121.733 119.914 -0.005 0.000 2.776 116 V HA 0.262 4.382 4.120 -0.000 0.000 0.332 116 V C 0.716 176.822 176.094 0.021 0.000 1.201 116 V CA -0.228 62.087 62.300 0.025 0.000 1.401 116 V CB 0.092 31.932 31.823 0.027 0.000 1.552 116 V HN 0.821 nan 8.190 nan 0.000 0.605 117 S N 2.506 118.223 115.700 0.027 0.000 2.110 117 S HA 0.031 4.501 4.470 -0.000 0.000 0.152 117 S C 1.422 176.043 174.600 0.035 0.000 1.404 117 S CA 0.957 59.184 58.200 0.044 0.000 2.390 117 S CB -0.060 63.179 63.200 0.065 0.000 0.276 117 S HN 1.166 nan 8.310 nan 0.000 0.349 118 S N 1.282 117.006 115.700 0.039 0.000 3.812 118 S HA 0.384 4.853 4.470 -0.000 0.000 0.195 118 S C 0.131 174.745 174.600 0.024 0.000 1.460 118 S CA -0.249 57.969 58.200 0.031 0.000 1.052 118 S CB -0.709 62.512 63.200 0.035 0.000 1.385 118 S HN 0.654 nan 8.310 nan 0.000 0.490 119 N N 0.194 118.903 118.700 0.014 0.000 2.849 119 N HA -0.181 4.559 4.740 -0.000 0.000 0.200 119 N C -0.162 175.343 175.510 -0.008 0.000 1.129 119 N CA 1.866 54.916 53.050 0.001 0.000 1.320 119 N CB -1.951 36.538 38.487 0.003 0.000 0.945 119 N HN 0.806 nan 8.380 nan 0.000 0.554 120 S N 0.395 116.102 115.700 0.012 0.000 2.465 120 S HA 0.629 5.099 4.470 -0.000 0.000 0.280 120 S C 0.281 174.887 174.600 0.010 0.000 1.232 120 S CA -0.040 58.171 58.200 0.018 0.000 1.066 120 S CB 1.634 64.867 63.200 0.055 0.000 0.929 120 S HN 0.577 nan 8.310 nan 0.000 0.494 121 A N 3.851 126.652 122.820 -0.033 0.000 2.431 121 A HA 0.624 4.944 4.320 -0.000 0.000 0.318 121 A C 0.302 177.961 177.584 0.125 0.000 1.330 121 A CA -0.879 51.147 52.037 -0.018 0.000 0.804 121 A CB 0.288 19.137 19.000 -0.253 0.000 1.135 121 A HN 0.798 nan 8.150 nan 0.000 0.483 122 T N 0.376 115.034 114.554 0.173 0.000 2.867 122 T HA 0.737 5.087 4.350 -0.000 0.000 0.282 122 T C -0.031 174.761 174.700 0.154 0.000 1.000 122 T CA -0.361 61.856 62.100 0.194 0.000 1.042 122 T CB 1.340 70.277 68.868 0.114 0.000 0.973 122 T HN 1.341 nan 8.240 nan 0.000 0.465 123 S N 0.729 116.485 115.700 0.093 0.000 2.689 123 S HA 0.433 4.903 4.470 -0.000 0.000 0.274 123 S C -0.532 174.061 174.600 -0.011 0.000 1.176 123 S CA -1.057 57.109 58.200 -0.056 0.000 1.014 123 S CB 0.553 63.556 63.200 -0.327 0.000 1.071 123 S HN 1.087 nan 8.310 nan 0.000 0.478 124 c N 3.695 122.290 118.600 -0.009 0.000 2.405 124 c HA 0.921 5.491 4.570 -0.000 0.000 0.365 124 c C 0.590 174.677 174.090 -0.006 0.000 1.233 124 c CA 0.624 56.962 56.329 0.015 0.000 2.230 124 c CB 0.443 42.950 42.510 -0.006 0.000 2.443 124 c HN 1.181 nan 8.230 nan 0.000 0.556 125 T N 5.027 119.590 114.554 0.015 0.000 2.909 125 T HA 0.621 4.971 4.350 -0.000 0.000 0.299 125 T C -1.291 173.380 174.700 -0.049 0.000 1.073 125 T CA -0.625 61.437 62.100 -0.062 0.000 0.999 125 T CB 1.417 70.169 68.868 -0.193 0.000 1.098 125 T HN 0.843 nan 8.240 nan 0.000 0.477 126 L N 3.221 124.402 121.223 -0.069 0.000 2.342 126 L HA 0.875 5.215 4.340 -0.000 0.000 0.271 126 L C 0.291 177.119 176.870 -0.070 0.000 1.008 126 L CA -0.611 54.197 54.840 -0.052 0.000 0.818 126 L CB 1.664 43.696 42.059 -0.045 0.000 1.296 126 L HN 0.916 nan 8.230 nan 0.000 0.427 127 A N 5.013 127.801 122.820 -0.055 0.000 3.135 127 A HA 0.366 4.686 4.320 -0.000 0.000 0.253 127 A C 0.375 177.924 177.584 -0.058 0.000 1.638 127 A CA -0.292 51.710 52.037 -0.059 0.000 1.295 127 A CB -0.776 18.199 19.000 -0.043 0.000 1.106 127 A HN 0.655 nan 8.150 nan 0.000 0.648 128 R N 0.452 120.914 120.500 -0.063 0.000 2.668 128 R HA 0.459 4.799 4.340 -0.000 0.000 0.279 128 R C -0.732 175.534 176.300 -0.057 0.000 0.976 128 R CA -0.594 55.469 56.100 -0.062 0.000 0.978 128 R CB 1.084 31.342 30.300 -0.070 0.000 1.133 128 R HN 0.365 nan 8.270 nan 0.000 0.484 129 K N 4.262 124.631 120.400 -0.052 0.000 2.316 129 K HA 0.332 4.652 4.320 -0.000 0.000 0.267 129 K C -0.733 175.843 176.600 -0.040 0.000 1.025 129 K CA -0.421 55.838 56.287 -0.047 0.000 0.896 129 K CB 0.707 33.180 32.500 -0.045 0.000 1.124 129 K HN 0.443 nan 8.250 nan 0.000 0.451 130 I N 3.410 123.958 120.570 -0.036 0.000 2.499 130 I HA 0.295 4.465 4.170 -0.000 0.000 0.296 130 I C -0.105 175.992 176.117 -0.032 0.000 0.992 130 I CA -0.706 60.579 61.300 -0.026 0.000 1.297 130 I CB 1.439 39.428 38.000 -0.018 0.000 1.410 130 I HN 0.386 nan 8.210 nan 0.000 0.507 131 K N 4.913 125.293 120.400 -0.032 0.000 2.267 131 K HA 0.507 4.827 4.320 -0.000 0.000 0.246 131 K C -2.588 173.986 176.600 -0.043 0.000 0.954 131 K CA -1.737 54.523 56.287 -0.044 0.000 0.824 131 K CB 1.143 33.609 32.500 -0.058 0.000 1.167 131 K HN 0.242 nan 8.250 nan 0.000 0.431 132 P HA 0.024 nan 4.420 nan 0.000 0.265 132 P C -1.289 175.981 177.300 -0.049 0.000 1.222 132 P CA 0.031 63.106 63.100 -0.041 0.000 0.767 132 P CB 0.339 32.016 31.700 -0.038 0.000 0.801 133 K N 3.924 124.293 120.400 -0.052 0.000 2.293 133 K HA 0.481 4.801 4.320 -0.000 0.000 0.267 133 K C -0.560 175.986 176.600 -0.089 0.000 1.010 133 K CA -0.622 55.614 56.287 -0.085 0.000 0.875 133 K CB 0.931 33.399 32.500 -0.053 0.000 1.106 133 K HN 0.427 nan 8.250 nan 0.000 0.450 134 F N 0.688 120.487 119.950 -0.251 0.000 2.539 134 F HA 0.336 4.863 4.527 -0.000 0.000 0.318 134 F C 0.352 176.106 175.800 -0.077 0.000 1.135 134 F CA -1.120 56.645 58.000 -0.391 0.000 0.915 134 F CB 0.831 39.369 39.000 -0.770 0.000 1.176 134 F HN 0.230 nan 8.300 nan 0.000 0.440 135 V N 4.451 124.442 119.914 0.128 0.000 2.323 135 V HA 0.184 4.304 4.120 -0.000 0.000 0.244 135 V C 1.609 177.787 176.094 0.140 0.000 1.041 135 V CA 1.842 64.183 62.300 0.069 0.000 1.025 135 V CB -0.745 31.163 31.823 0.141 0.000 0.656 135 V HN 1.098 nan 8.190 nan 0.000 0.451 136 G N -0.243 108.819 108.800 0.437 0.000 2.597 136 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.283 136 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.283 136 G C 0.549 175.680 174.900 0.385 0.000 1.319 136 G CA -0.155 45.160 45.100 0.358 0.000 1.054 136 G HN 0.522 nan 8.290 nan 0.000 0.583 137 R N -0.252 120.394 120.500 0.243 0.000 2.356 137 R HA 0.119 4.459 4.340 -0.000 0.000 0.234 137 R C -0.067 176.339 176.300 0.176 0.000 0.929 137 R CA 0.244 56.436 56.100 0.153 0.000 1.084 137 R CB 0.401 30.626 30.300 -0.125 0.000 1.105 137 R HN 0.526 nan 8.270 nan 0.000 0.515 138 E N 1.550 121.947 120.200 0.328 0.000 2.191 138 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 138 E C -1.109 175.430 176.600 -0.102 0.000 0.881 138 E CA -0.814 55.661 56.400 0.124 0.000 0.757 138 E CB 2.080 31.730 29.700 -0.083 0.000 1.147 138 E HN -0.198 nan 8.360 nan 0.000 0.414 139 K N 3.417 123.494 120.400 -0.539 0.000 2.447 139 K HA 0.049 4.369 4.320 -0.000 0.000 0.281 139 K C -1.392 174.849 176.600 -0.598 0.000 1.031 139 K CA 0.303 55.807 56.287 -1.305 0.000 1.019 139 K CB 0.073 32.099 32.500 -0.789 0.000 0.918 139 K HN 0.428 nan 8.250 nan 0.000 0.476 140 Y N 0.445 120.393 120.300 -0.588 0.000 2.588 140 Y HA 0.471 5.021 4.550 -0.000 0.000 0.343 140 Y C -0.537 175.279 175.900 -0.141 0.000 1.065 140 Y CA -1.136 56.797 58.100 -0.278 0.000 1.038 140 Y CB 1.588 39.933 38.460 -0.192 0.000 1.297 140 Y HN 0.496 nan 8.280 nan 0.000 0.467 141 D N 1.702 122.108 120.400 0.009 0.000 2.433 141 D HA 0.300 4.940 4.640 -0.000 0.000 0.211 141 D C -0.602 175.753 176.300 0.092 0.000 1.114 141 D CA 0.597 54.585 54.000 -0.019 0.000 0.837 141 D CB 1.142 41.927 40.800 -0.025 0.000 0.984 141 D HN 0.505 nan 8.370 nan 0.000 0.505 142 L N 0.892 122.253 121.223 0.230 0.000 2.549 142 L HA 0.295 4.635 4.340 -0.000 0.000 0.259 142 L C -2.681 174.313 176.870 0.206 0.000 0.934 142 L CA -1.815 53.145 54.840 0.201 0.000 0.865 142 L CB 3.008 45.125 42.059 0.097 0.000 1.352 142 L HN -0.354 nan 8.230 nan 0.000 0.410 143 P HA 0.131 nan 4.420 nan 0.000 0.263 143 P C -2.432 174.837 177.300 -0.051 0.000 1.195 143 P CA -0.596 62.461 63.100 -0.072 0.000 0.762 143 P CB -0.177 31.509 31.700 -0.024 0.000 0.799 144 P HA 0.025 nan 4.420 nan 0.000 0.271 144 P C 0.857 178.145 177.300 -0.021 0.000 1.218 144 P CA -0.179 62.956 63.100 0.059 0.000 0.780 144 P CB 0.531 32.304 31.700 0.121 0.000 0.901 145 V N 0.838 120.661 119.914 -0.152 0.000 2.720 145 V HA -0.168 3.952 4.120 -0.000 0.000 0.256 145 V C 1.312 177.196 176.094 -0.351 0.000 1.082 145 V CA 1.586 63.679 62.300 -0.345 0.000 1.101 145 V CB -1.404 30.081 31.823 -0.563 0.000 0.693 145 V HN 0.615 nan 8.190 nan 0.000 0.479 146 H N -0.366 118.685 119.070 -0.031 0.000 3.209 146 H HA 0.616 5.172 4.556 -0.000 0.000 0.225 146 H C 0.925 176.228 175.328 -0.042 0.000 1.599 146 H CA -0.081 55.952 56.048 -0.024 0.000 1.691 146 H CB 0.179 29.936 29.762 -0.007 0.000 1.473 146 H HN 0.266 nan 8.280 nan 0.000 0.981 147 G N 0.292 109.171 108.800 0.131 0.000 2.796 147 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.226 147 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.226 147 G C -0.405 174.493 174.900 -0.002 0.000 1.381 147 G CA -0.042 45.080 45.100 0.037 0.000 0.867 147 G HN 0.661 nan 8.290 nan 0.000 0.552 148 K N -0.007 120.380 120.400 -0.023 0.000 2.090 148 K HA 0.487 4.807 4.320 -0.000 0.000 0.250 148 K C 0.294 176.874 176.600 -0.034 0.000 1.004 148 K CA -0.479 55.793 56.287 -0.025 0.000 0.919 148 K CB 0.440 32.927 32.500 -0.021 0.000 1.045 148 K HN 0.464 nan 8.250 nan 0.000 0.471 149 K N 2.281 122.667 120.400 -0.024 0.000 2.185 149 K HA 0.383 4.703 4.320 -0.000 0.000 0.269 149 K C -0.885 175.708 176.600 -0.012 0.000 0.987 149 K CA -0.668 55.606 56.287 -0.021 0.000 0.865 149 K CB 1.118 33.608 32.500 -0.017 0.000 1.090 149 K HN 0.300 nan 8.250 nan 0.000 0.450 150 I N 3.579 124.145 120.570 -0.006 0.000 2.828 150 I HA 0.304 4.474 4.170 -0.000 0.000 0.302 150 I C -2.480 173.644 176.117 0.012 0.000 1.101 150 I CA -2.633 58.671 61.300 0.007 0.000 1.031 150 I CB 1.916 39.926 38.000 0.017 0.000 1.231 150 I HN 0.387 nan 8.210 nan 0.000 0.427 151 P HA 0.243 nan 4.420 nan 0.000 0.271 151 P C -1.204 176.111 177.300 0.025 0.000 1.220 151 P CA -0.237 62.874 63.100 0.018 0.000 0.768 151 P CB 0.289 32.002 31.700 0.022 0.000 0.848 152 c N 0.479 119.090 118.600 0.018 0.000 3.321 152 c HA 0.870 5.440 4.570 -0.000 0.000 0.329 152 c C -0.226 173.864 174.090 0.000 0.000 1.394 152 c CA -0.613 55.727 56.329 0.019 0.000 1.291 152 c CB 1.377 43.904 42.510 0.028 0.000 1.606 152 c HN 0.622 nan 8.230 nan 0.000 0.463 153 T N -0.771 113.775 114.554 -0.015 0.000 2.940 153 T HA 0.834 5.184 4.350 -0.000 0.000 0.288 153 T C -0.657 173.983 174.700 -0.099 0.000 1.033 153 T CA -0.453 61.615 62.100 -0.053 0.000 1.033 153 T CB 1.534 70.366 68.868 -0.060 0.000 1.079 153 T HN 2.411 nan 8.240 nan 0.000 0.496 154 V N 1.104 120.929 119.914 -0.149 0.000 3.264 154 V HA 0.479 4.599 4.120 -0.000 0.000 0.294 154 V C -1.942 174.020 176.094 -0.222 0.000 1.429 154 V CA -1.286 60.901 62.300 -0.189 0.000 1.053 154 V CB 1.838 33.630 31.823 -0.051 0.000 1.128 154 V HN 1.001 nan 8.190 nan 0.000 0.452 155 Y N 2.207 122.513 120.300 0.011 0.000 2.346 155 Y HA 0.359 4.909 4.550 -0.000 0.000 0.330 155 Y C 0.904 176.808 175.900 0.006 0.000 1.178 155 Y CA 0.156 58.261 58.100 0.009 0.000 1.331 155 Y CB 0.506 38.956 38.460 -0.017 0.000 1.253 155 Y HN 0.664 nan 8.280 nan 0.000 0.529 156 D N 1.198 121.727 120.400 0.215 0.000 2.369 156 D HA 0.132 4.772 4.640 -0.000 0.000 0.241 156 D C 0.239 176.640 176.300 0.169 0.000 1.271 156 D CA 0.246 54.341 54.000 0.159 0.000 0.942 156 D CB 0.546 41.438 40.800 0.153 0.000 1.129 156 D HN 0.549 nan 8.370 nan 0.000 0.476 157 R N -0.614 119.965 120.500 0.131 0.000 2.582 157 R HA 0.424 4.764 4.340 -0.000 0.000 0.453 157 R C 0.026 176.401 176.300 0.125 0.000 0.969 157 R CA -0.118 56.045 56.100 0.104 0.000 1.113 157 R CB 0.213 30.512 30.300 -0.001 0.000 1.507 157 R HN 0.203 nan 8.270 nan 0.000 0.587 256 H N 3.932 122.980 119.070 -0.036 0.000 3.157 256 H HA 0.497 5.053 4.556 -0.000 0.000 0.260 256 H C -0.196 175.063 175.328 -0.116 0.000 1.232 256 H CA -0.005 55.993 56.048 -0.083 0.000 1.488 256 H CB 0.532 30.253 29.762 -0.069 0.000 1.548 256 H HN 0.290 nan 8.280 nan 0.000 0.487 257 L N 3.258 124.425 121.223 -0.093 0.000 3.515 257 L HA 0.207 4.547 4.340 -0.000 0.000 0.322 257 L C -1.966 174.572 176.870 -0.553 0.000 1.225 257 L CA -0.627 54.093 54.840 -0.200 0.000 1.104 257 L CB -0.196 41.832 42.059 -0.052 0.000 1.506 257 L HN 0.368 nan 8.230 nan 0.000 0.624 258 P HA 0.252 nan 4.420 nan 0.000 0.333 258 P C -0.524 176.348 177.300 -0.714 0.000 1.315 258 P CA -0.309 62.141 63.100 -1.084 0.000 0.746 258 P CB 0.417 31.561 31.700 -0.927 0.000 1.575 259 F N -0.273 119.462 119.950 -0.358 0.000 2.368 259 F HA 0.292 4.819 4.527 -0.000 0.000 0.362 259 F C 1.265 177.041 175.800 -0.039 0.000 1.137 259 F CA -0.415 57.500 58.000 -0.142 0.000 1.161 259 F CB 0.045 38.996 39.000 -0.082 0.000 1.265 259 F HN -0.135 nan 8.300 nan 0.000 0.530 260 K N 2.732 123.178 120.400 0.076 0.000 2.286 260 K HA 0.212 4.532 4.320 -0.000 0.000 0.256 260 K C -0.319 176.345 176.600 0.107 0.000 0.999 260 K CA -0.374 55.940 56.287 0.046 0.000 0.908 260 K CB 0.764 33.245 32.500 -0.033 0.000 0.981 260 K HN 0.572 nan 8.250 nan 0.000 0.500 261 L N 3.435 124.675 121.223 0.028 0.000 2.287 261 L HA 0.276 4.616 4.340 -0.000 0.000 0.280 261 L C -0.662 176.172 176.870 -0.060 0.000 1.055 261 L CA -0.728 54.068 54.840 -0.074 0.000 0.863 261 L CB 0.476 42.463 42.059 -0.120 0.000 1.245 261 L HN 0.488 nan 8.230 nan 0.000 0.432 262 I N 7.054 127.594 120.570 -0.051 0.000 2.428 262 I HA 0.517 4.687 4.170 -0.000 0.000 0.296 262 I C -2.170 173.922 176.117 -0.041 0.000 0.985 262 I CA -2.235 59.045 61.300 -0.034 0.000 1.260 262 I CB 1.551 39.542 38.000 -0.015 0.000 1.389 262 I HN 0.316 nan 8.210 nan 0.000 0.484 263 P HA 0.265 nan 4.420 nan 0.000 0.279 263 P C -1.262 176.030 177.300 -0.014 0.000 1.239 263 P CA -0.078 63.010 63.100 -0.020 0.000 0.789 263 P CB 1.171 32.865 31.700 -0.011 0.000 0.933 264 S N 1.171 116.865 115.700 -0.011 0.000 3.813 264 S HA 0.501 4.971 4.470 -0.000 0.000 0.309 264 S C -0.731 173.868 174.600 -0.002 0.000 1.136 264 S CA -0.440 57.756 58.200 -0.006 0.000 1.190 264 S CB 0.877 64.073 63.200 -0.007 0.000 1.582 264 S HN 0.492 nan 8.310 nan 0.000 0.647 265 T N 0.178 114.730 114.554 -0.002 0.000 2.824 265 T HA 0.701 5.051 4.350 -0.000 0.000 0.282 265 T C -0.670 174.029 174.700 -0.001 0.000 0.993 265 T CA -0.363 61.737 62.100 -0.001 0.000 0.967 265 T CB 0.222 69.087 68.868 -0.005 0.000 0.960 265 T HN 0.809 nan 8.240 nan 0.000 0.441 269 P HA 0.412 nan 4.420 nan 0.000 0.276 269 P C -1.344 175.925 177.300 -0.051 0.000 1.244 269 P CA -0.141 62.876 63.100 -0.137 0.000 0.801 269 P CB 1.217 32.795 31.700 -0.203 0.000 1.006 270 V N 1.016 120.947 119.914 0.027 0.000 2.513 270 V HA 0.665 4.785 4.120 -0.000 0.000 0.299 270 V C -0.098 176.114 176.094 0.198 0.000 1.035 270 V CA -0.827 61.547 62.300 0.123 0.000 0.889 270 V CB 1.089 32.983 31.823 0.118 0.000 0.988 270 V HN 0.752 nan 8.190 nan 0.000 0.440 271 A N 4.087 126.997 122.820 0.149 0.000 2.313 271 A HA 0.367 4.687 4.320 -0.000 0.000 0.261 271 A C -0.037 177.766 177.584 0.366 0.000 1.090 271 A CA -0.165 51.877 52.037 0.009 0.000 0.807 271 A CB -0.134 18.290 19.000 -0.961 0.000 1.055 271 A HN 1.244 nan 8.150 nan 0.000 0.492 272 H N 1.389 120.678 119.070 0.365 0.000 3.232 272 H HA 0.423 4.979 4.556 -0.000 0.000 0.254 272 H C 0.702 176.258 175.328 0.381 0.000 1.213 272 H CA 0.206 56.457 56.048 0.338 0.000 1.503 272 H CB -0.409 29.465 29.762 0.186 0.000 1.563 272 H HN 0.865 nan 8.280 nan 0.000 0.490 273 A N 6.137 129.002 122.820 0.076 0.000 2.591 273 A HA -0.053 4.267 4.320 -0.000 0.000 0.265 273 A C -2.083 175.254 177.584 -0.412 0.000 0.946 273 A CA -0.520 51.510 52.037 -0.011 0.000 0.928 273 A CB -0.566 18.451 19.000 0.029 0.000 0.816 273 A HN 0.718 nan 8.150 nan 0.000 0.466 274 P HA 0.058 nan 4.420 nan 0.000 0.267 274 P C -0.151 176.948 177.300 -0.334 0.000 1.209 274 P CA -0.197 62.537 63.100 -0.610 0.000 0.763 274 P CB 0.426 31.626 31.700 -0.833 0.000 0.816 275 N N 3.976 122.524 118.700 -0.253 0.000 2.400 275 N HA 0.057 4.797 4.740 -0.000 0.000 0.267 275 N C -0.808 174.582 175.510 -0.201 0.000 1.208 275 N CA 0.267 53.216 53.050 -0.168 0.000 0.951 275 N CB -0.145 38.282 38.487 -0.100 0.000 1.227 275 N HN -0.021 nan 8.380 nan 0.000 0.488 276 V N 4.534 124.333 119.914 -0.192 0.000 2.743 276 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 276 V C 0.649 176.566 176.094 -0.295 0.000 1.057 276 V CA -0.633 61.503 62.300 -0.273 0.000 1.006 276 V CB 1.211 32.869 31.823 -0.275 0.000 1.024 276 V HN 0.513 nan 8.190 nan 0.000 0.473 277 I N 3.299 123.648 120.570 -0.369 0.000 2.497 277 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 277 I C -0.391 175.549 176.117 -0.295 0.000 1.060 277 I CA -0.408 60.729 61.300 -0.271 0.000 1.071 277 I CB 1.156 39.053 38.000 -0.171 0.000 1.216 277 I HN 0.659 nan 8.210 nan 0.000 0.442 278 H N 4.462 123.526 119.070 -0.010 0.000 2.562 278 H HA 0.646 5.202 4.556 -0.000 0.000 0.352 278 H C 0.285 175.643 175.328 0.050 0.000 1.125 278 H CA -0.283 55.779 56.048 0.023 0.000 1.379 278 H CB 1.859 31.643 29.762 0.036 0.000 1.464 278 H HN 0.762 nan 8.280 nan 0.000 0.563 279 G N 0.787 109.716 108.800 0.215 0.000 2.947 279 G HA2 0.253 4.213 3.960 -0.000 0.000 0.293 279 G HA3 0.253 4.213 3.960 -0.000 0.000 0.293 279 G C -1.487 173.578 174.900 0.275 0.000 1.243 279 G CA -0.799 44.449 45.100 0.247 0.000 0.802 279 G HN 0.440 nan 8.290 nan 0.000 0.560 280 F N 2.472 122.513 119.950 0.151 0.000 2.490 280 F HA 0.326 4.853 4.527 -0.000 0.000 0.357 280 F C 1.231 177.065 175.800 0.057 0.000 1.166 280 F CA -0.140 57.911 58.000 0.084 0.000 1.116 280 F CB -0.276 38.746 39.000 0.037 0.000 1.171 280 F HN 0.487 nan 8.300 nan 0.000 0.576 281 K N 3.432 123.602 120.400 -0.383 0.000 3.156 281 K HA -0.285 4.035 4.320 -0.000 0.000 0.266 281 K C -1.020 175.573 176.600 -0.011 0.000 0.966 281 K CA 0.675 56.792 56.287 -0.283 0.000 0.719 281 K CB -1.856 30.342 32.500 -0.504 0.000 1.333 281 K HN 0.666 nan 8.250 nan 0.000 0.468 282 H N -0.157 118.906 119.070 -0.010 0.000 2.954 282 H HA 0.540 5.096 4.556 -0.000 0.000 0.361 282 H C -0.991 174.352 175.328 0.025 0.000 1.122 282 H CA -0.985 55.077 56.048 0.025 0.000 1.217 282 H CB 0.980 30.775 29.762 0.054 0.000 1.776 282 H HN 0.195 nan 8.280 nan 0.000 0.533 283 I N 3.147 123.739 120.570 0.038 0.000 2.540 283 I HA 0.184 4.354 4.170 -0.000 0.000 0.280 283 I C -0.068 175.885 176.117 -0.274 0.000 1.083 283 I CA -0.796 60.437 61.300 -0.112 0.000 1.080 283 I CB 1.508 39.510 38.000 0.002 0.000 1.205 283 I HN 0.476 nan 8.210 nan 0.000 0.459 284 S N 6.542 122.006 115.700 -0.393 0.000 2.545 284 S HA 0.657 5.127 4.470 -0.000 0.000 0.275 284 S C -0.494 173.890 174.600 -0.359 0.000 1.299 284 S CA -0.538 57.422 58.200 -0.400 0.000 1.048 284 S CB 1.411 64.390 63.200 -0.369 0.000 0.938 284 S HN 0.574 nan 8.310 nan 0.000 0.496 285 L N 3.009 124.000 121.223 -0.386 0.000 2.408 285 L HA 0.305 4.644 4.340 -0.000 0.000 0.257 285 L C 0.010 176.659 176.870 -0.369 0.000 1.053 285 L CA -0.356 54.241 54.840 -0.405 0.000 0.922 285 L CB 0.981 42.759 42.059 -0.468 0.000 1.261 285 L HN 0.743 nan 8.230 nan 0.000 0.458 286 Q N 4.057 123.673 119.800 -0.306 0.000 2.262 286 Q HA 0.335 4.674 4.340 -0.000 0.000 0.272 286 Q C -0.940 174.895 176.000 -0.275 0.000 1.076 286 Q CA 0.293 55.951 55.803 -0.241 0.000 0.905 286 Q CB 0.739 29.372 28.738 -0.174 0.000 1.182 286 Q HN 0.489 nan 8.270 nan 0.000 0.390 287 L N 2.339 123.418 121.223 -0.240 0.000 2.354 287 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 287 L C -0.523 176.309 176.870 -0.063 0.000 1.005 287 L CA -0.603 54.089 54.840 -0.247 0.000 0.819 287 L CB 1.860 43.762 42.059 -0.262 0.000 1.311 287 L HN 0.452 nan 8.230 nan 0.000 0.423 288 D N 0.658 121.084 120.400 0.044 0.000 2.527 288 D HA 0.224 4.864 4.640 -0.000 0.000 0.242 288 D C -1.195 175.134 176.300 0.048 0.000 1.285 288 D CA -0.183 53.832 54.000 0.025 0.000 0.886 288 D CB 1.235 42.006 40.800 -0.047 0.000 1.402 288 D HN 0.485 nan 8.370 nan 0.000 0.528 289 T N -1.094 113.483 114.554 0.038 0.000 2.771 289 T HA 0.203 4.553 4.350 -0.000 0.000 0.281 289 T C 1.105 175.687 174.700 -0.198 0.000 0.982 289 T CA -0.787 61.246 62.100 -0.112 0.000 0.978 289 T CB 2.294 71.023 68.868 -0.232 0.000 0.930 289 T HN -0.069 nan 8.240 nan 0.000 0.447 290 D N 1.557 121.821 120.400 -0.227 0.000 2.239 290 D HA -0.176 4.464 4.640 -0.000 0.000 0.202 290 D C 0.934 177.192 176.300 -0.070 0.000 0.993 290 D CA 1.617 55.551 54.000 -0.109 0.000 0.874 290 D CB 0.094 40.894 40.800 0.001 0.000 0.922 290 D HN 0.898 nan 8.370 nan 0.000 0.464 291 H N -2.878 116.197 119.070 0.008 0.000 3.038 291 H HA 0.333 4.889 4.556 -0.000 0.000 0.289 291 H C -0.584 174.755 175.328 0.019 0.000 1.510 291 H CA -1.104 54.938 56.048 -0.010 0.000 1.227 291 H CB 0.100 29.839 29.762 -0.039 0.000 1.880 291 H HN -0.150 nan 8.280 nan 0.000 0.594 292 L N 2.645 124.029 121.223 0.269 0.000 2.295 292 L HA 0.190 4.529 4.340 -0.000 0.000 0.288 292 L C 0.187 177.339 176.870 0.469 0.000 1.079 292 L CA -0.155 54.867 54.840 0.302 0.000 0.830 292 L CB 0.773 42.950 42.059 0.196 0.000 1.200 292 L HN 0.744 nan 8.230 nan 0.000 0.438 293 T N 2.700 117.410 114.554 0.261 0.000 2.855 293 T HA 0.449 4.799 4.350 -0.000 0.000 0.281 293 T C -0.362 174.117 174.700 -0.369 0.000 1.007 293 T CA -0.773 61.274 62.100 -0.088 0.000 1.009 293 T CB 1.633 70.224 68.868 -0.461 0.000 0.983 293 T HN 0.372 nan 8.240 nan 0.000 0.455 294 L N 3.817 124.486 121.223 -0.924 0.000 2.326 294 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 294 L C -0.569 175.996 176.870 -0.508 0.000 1.092 294 L CA -0.949 53.203 54.840 -1.147 0.000 0.810 294 L CB 1.039 42.206 42.059 -1.487 0.000 1.153 294 L HN 0.657 nan 8.230 nan 0.000 0.439 295 L N 4.755 125.831 121.223 -0.244 0.000 2.345 295 L HA 0.437 4.777 4.340 -0.000 0.000 0.274 295 L C -0.694 176.171 176.870 -0.007 0.000 0.999 295 L CA -0.269 54.603 54.840 0.054 0.000 0.849 295 L CB 1.641 43.867 42.059 0.280 0.000 1.220 295 L HN 0.617 nan 8.230 nan 0.000 0.422 296 T N 1.195 115.741 114.554 -0.013 0.000 2.929 296 T HA 0.716 5.066 4.350 -0.000 0.000 0.284 296 T C 0.082 174.743 174.700 -0.065 0.000 1.014 296 T CA -0.529 61.543 62.100 -0.047 0.000 1.051 296 T CB 1.845 70.679 68.868 -0.055 0.000 1.028 296 T HN 0.694 nan 8.240 nan 0.000 0.485 297 T N -0.843 113.624 114.554 -0.144 0.000 2.816 297 T HA 0.856 5.206 4.350 -0.000 0.000 0.299 297 T C -1.331 173.265 174.700 -0.173 0.000 1.230 297 T CA -1.318 60.647 62.100 -0.225 0.000 1.007 297 T CB 2.062 70.591 68.868 -0.565 0.000 1.289 297 T HN 1.057 nan 8.240 nan 0.000 0.508 298 R N -0.358 120.037 120.500 -0.174 0.000 2.728 298 R HA 0.526 4.866 4.340 -0.000 0.000 0.259 298 R C -1.285 174.930 176.300 -0.141 0.000 1.057 298 R CA -1.176 54.841 56.100 -0.138 0.000 0.908 298 R CB 1.048 31.284 30.300 -0.107 0.000 1.259 298 R HN 0.630 nan 8.270 nan 0.000 0.472 299 R N 1.749 122.169 120.500 -0.133 0.000 2.615 299 R HA 0.272 4.612 4.340 -0.000 0.000 0.270 299 R C 0.477 176.699 176.300 -0.131 0.000 1.081 299 R CA -0.482 55.542 56.100 -0.127 0.000 1.154 299 R CB 0.635 30.865 30.300 -0.117 0.000 1.063 299 R HN 0.617 nan 8.270 nan 0.000 0.519 300 L N 0.895 122.053 121.223 -0.107 0.000 2.607 300 L HA 0.170 4.510 4.340 -0.000 0.000 0.228 300 L C 1.384 178.220 176.870 -0.056 0.000 1.123 300 L CA -0.106 54.697 54.840 -0.062 0.000 0.890 300 L CB -0.152 41.894 42.059 -0.021 0.000 1.103 300 L HN 0.717 nan 8.230 nan 0.000 0.468 301 G N -0.390 108.336 108.800 -0.123 0.000 2.508 301 G HA2 0.358 4.318 3.960 -0.000 0.000 0.278 301 G HA3 0.358 4.318 3.960 -0.000 0.000 0.278 301 G C 1.066 175.626 174.900 -0.567 0.000 1.389 301 G CA 0.278 45.278 45.100 -0.167 0.000 1.050 301 G HN 0.109 nan 8.290 nan 0.000 0.522 302 A N -0.501 121.947 122.820 -0.620 0.000 1.873 302 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 302 A C 1.433 178.607 177.584 -0.683 0.000 1.186 302 A CA 1.285 52.659 52.037 -1.105 0.000 0.616 302 A CB -0.398 18.379 19.000 -0.371 0.000 0.823 302 A HN 0.462 nan 8.150 nan 0.000 0.442 303 N N -0.159 118.330 118.700 -0.351 0.000 2.485 303 N HA 0.356 5.096 4.740 -0.000 0.000 0.243 303 N C -2.275 173.122 175.510 -0.188 0.000 0.987 303 N CA -2.169 50.751 53.050 -0.217 0.000 0.940 303 N CB 1.551 39.965 38.487 -0.122 0.000 1.122 303 N HN 0.040 nan 8.380 nan 0.000 0.509 304 P HA 0.053 nan 4.420 nan 0.000 0.234 304 P C -0.836 176.403 177.300 -0.103 0.000 1.175 304 P CA 0.350 63.360 63.100 -0.151 0.000 0.801 304 P CB 0.133 31.742 31.700 -0.152 0.000 0.891 305 E N -0.429 119.724 120.200 -0.078 0.000 2.183 305 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 305 E C -1.838 174.732 176.600 -0.051 0.000 1.364 305 E CA -0.363 56.008 56.400 -0.049 0.000 0.700 305 E CB -1.934 27.745 29.700 -0.034 0.000 1.106 305 E HN 0.406 nan 8.360 nan 0.000 0.347 306 P HA -0.042 nan 4.420 nan 0.000 0.267 306 P C -0.446 176.830 177.300 -0.041 0.000 1.201 306 P CA 0.444 63.509 63.100 -0.059 0.000 0.775 306 P CB 0.722 32.397 31.700 -0.041 0.000 0.854 307 T N 0.211 114.732 114.554 -0.056 0.000 3.313 307 T HA 0.284 4.634 4.350 -0.000 0.000 0.333 307 T C -0.544 174.145 174.700 -0.018 0.000 0.904 307 T CA -0.563 61.523 62.100 -0.023 0.000 1.079 307 T CB 0.604 69.464 68.868 -0.014 0.000 1.017 307 T HN 0.369 nan 8.240 nan 0.000 0.471 308 T N 2.108 116.667 114.554 0.009 0.000 2.928 308 T HA 0.715 5.065 4.350 -0.000 0.000 0.284 308 T C -0.816 173.916 174.700 0.054 0.000 1.008 308 T CA -0.382 61.723 62.100 0.008 0.000 1.057 308 T CB 1.307 70.182 68.868 0.012 0.000 1.018 308 T HN 0.743 nan 8.240 nan 0.000 0.493 309 E N 2.606 122.827 120.200 0.035 0.000 2.388 309 E HA 0.291 4.641 4.350 -0.000 0.000 0.282 309 E C -2.026 174.607 176.600 0.055 0.000 1.026 309 E CA -0.832 55.636 56.400 0.113 0.000 0.820 309 E CB 0.988 30.763 29.700 0.125 0.000 1.226 309 E HN 0.668 nan 8.360 nan 0.000 0.432 310 W N 4.968 126.308 121.300 0.066 0.000 2.433 310 W HA 0.508 5.168 4.660 -0.000 0.000 0.315 310 W C 0.029 176.588 176.519 0.068 0.000 1.087 310 W CA -0.429 56.955 57.345 0.065 0.000 1.205 310 W CB 0.965 30.457 29.460 0.054 0.000 1.288 310 W HN 0.401 nan 8.180 nan 0.000 0.504 311 I N 1.350 122.075 120.570 0.260 0.000 2.693 311 I HA 0.896 5.066 4.170 -0.000 0.000 0.303 311 I C -0.751 175.469 176.117 0.172 0.000 1.025 311 I CA -1.345 60.073 61.300 0.197 0.000 1.086 311 I CB 1.683 39.798 38.000 0.191 0.000 1.268 311 I HN 0.082 nan 8.210 nan 0.000 0.440 312 V N 2.415 122.397 119.914 0.113 0.000 3.007 312 V HA 0.871 4.991 4.120 -0.000 0.000 0.311 312 V C 0.713 176.827 176.094 0.034 0.000 1.120 312 V CA 0.079 62.418 62.300 0.065 0.000 0.980 312 V CB 0.596 32.451 31.823 0.054 0.000 1.033 312 V HN 1.372 nan 8.190 nan 0.000 0.429 313 G N 2.538 111.340 108.800 0.003 0.000 2.556 313 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.283 313 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.283 313 G C -0.184 174.712 174.900 -0.007 0.000 1.177 313 G CA 0.801 45.894 45.100 -0.011 0.000 0.978 313 G HN 1.341 nan 8.290 nan 0.000 0.554 314 K N 0.953 121.343 120.400 -0.017 0.000 2.450 314 K HA 0.690 5.010 4.320 -0.000 0.000 0.257 314 K C 0.100 176.678 176.600 -0.036 0.000 0.953 314 K CA 0.664 56.933 56.287 -0.030 0.000 0.844 314 K CB 1.446 33.922 32.500 -0.040 0.000 1.103 314 K HN 1.374 nan 8.250 nan 0.000 0.429 315 T N -0.536 113.988 114.554 -0.050 0.000 2.681 315 T HA 0.664 5.014 4.350 -0.000 0.000 0.296 315 T C -1.085 173.547 174.700 -0.114 0.000 1.157 315 T CA -0.766 61.292 62.100 -0.069 0.000 1.025 315 T CB 1.027 69.863 68.868 -0.053 0.000 1.441 315 T HN 0.163 nan 8.240 nan 0.000 0.504 316 V N 0.259 120.092 119.914 -0.135 0.000 2.864 316 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 316 V C -0.488 175.462 176.094 -0.240 0.000 1.073 316 V CA -1.006 61.178 62.300 -0.192 0.000 0.956 316 V CB 1.974 33.691 31.823 -0.177 0.000 1.023 316 V HN 0.984 nan 8.190 nan 0.000 0.435 317 R N 2.356 122.646 120.500 -0.349 0.000 2.713 317 R HA 0.410 4.750 4.340 -0.000 0.000 0.282 317 R C -0.832 174.977 176.300 -0.818 0.000 1.472 317 R CA -0.338 55.445 56.100 -0.528 0.000 1.060 317 R CB 0.508 30.526 30.300 -0.470 0.000 1.237 317 R HN 0.774 nan 8.270 nan 0.000 0.484 318 N N 2.136 120.432 118.700 -0.675 0.000 2.467 318 N HA 0.357 5.097 4.740 -0.000 0.000 0.262 318 N C -1.007 173.989 175.510 -0.857 0.000 1.234 318 N CA 0.470 53.160 53.050 -0.601 0.000 0.952 318 N CB 0.432 38.731 38.487 -0.313 0.000 1.158 318 N HN 0.205 nan 8.380 nan 0.000 0.463 319 F N -1.372 118.554 119.950 -0.041 0.000 2.608 319 F HA 0.261 4.788 4.527 -0.000 0.000 0.309 319 F C 0.664 176.505 175.800 0.068 0.000 1.103 319 F CA -1.059 56.941 58.000 -0.001 0.000 0.954 319 F CB 0.940 39.915 39.000 -0.041 0.000 1.267 319 F HN 0.324 nan 8.300 nan 0.000 0.444 320 T N -0.888 113.815 114.554 0.248 0.000 2.802 320 T HA 0.530 4.880 4.350 -0.000 0.000 0.305 320 T C -0.555 174.210 174.700 0.109 0.000 1.053 320 T CA -0.437 61.748 62.100 0.142 0.000 1.058 320 T CB 1.072 69.985 68.868 0.075 0.000 0.988 320 T HN 0.413 nan 8.240 nan 0.000 0.539 321 V N 3.227 123.166 119.914 0.042 0.000 2.398 321 V HA 0.221 4.341 4.120 -0.000 0.000 0.282 321 V C 0.354 176.430 176.094 -0.030 0.000 1.014 321 V CA -0.743 61.563 62.300 0.009 0.000 0.838 321 V CB 1.209 33.045 31.823 0.022 0.000 1.018 321 V HN 1.104 nan 8.190 nan 0.000 0.432 322 D N 4.482 124.867 120.400 -0.024 0.000 2.370 322 D HA -0.106 4.534 4.640 -0.000 0.000 0.256 322 D C 1.300 177.589 176.300 -0.019 0.000 1.197 322 D CA 0.355 54.339 54.000 -0.027 0.000 0.922 322 D CB -0.157 40.627 40.800 -0.027 0.000 0.911 322 D HN 0.717 nan 8.370 nan 0.000 0.517 323 R N -0.683 119.806 120.500 -0.018 0.000 3.621 323 R HA -0.237 4.103 4.340 -0.000 0.000 0.410 323 R C -0.310 176.026 176.300 0.061 0.000 0.541 323 R CA 1.860 57.964 56.100 0.006 0.000 1.518 323 R CB -1.917 28.382 30.300 -0.002 0.000 2.022 323 R HN 0.211 nan 8.270 nan 0.000 0.356 324 D N 0.704 121.137 120.400 0.055 0.000 2.339 324 D HA 0.294 4.934 4.640 -0.000 0.000 0.217 324 D C 1.121 177.483 176.300 0.102 0.000 1.050 324 D CA 1.452 55.513 54.000 0.101 0.000 0.856 324 D CB 0.770 41.606 40.800 0.059 0.000 0.922 324 D HN 0.760 nan 8.370 nan 0.000 0.518 325 G N 0.708 109.522 108.800 0.023 0.000 2.598 325 G HA2 0.005 3.965 3.960 -0.000 0.000 0.244 325 G HA3 0.005 3.965 3.960 -0.000 0.000 0.244 325 G C -0.712 174.068 174.900 -0.199 0.000 1.302 325 G CA -0.211 44.783 45.100 -0.177 0.000 0.903 325 G HN 0.747 nan 8.290 nan 0.000 0.575 326 L N -3.986 117.056 121.223 -0.302 0.000 2.765 326 L HA 0.828 5.168 4.340 -0.000 0.000 0.254 326 L C -0.791 175.958 176.870 -0.201 0.000 0.939 326 L CA -0.507 54.212 54.840 -0.201 0.000 0.949 326 L CB 1.671 43.651 42.059 -0.131 0.000 1.521 326 L HN 1.059 nan 8.230 nan 0.000 0.434 327 E N 1.703 121.802 120.200 -0.167 0.000 2.301 327 E HA 0.536 4.886 4.350 -0.000 0.000 0.275 327 E C -1.777 174.773 176.600 -0.082 0.000 1.030 327 E CA -0.684 55.621 56.400 -0.158 0.000 0.852 327 E CB 1.087 30.710 29.700 -0.128 0.000 1.060 327 E HN 0.714 nan 8.360 nan 0.000 0.401 328 Y N 3.788 124.020 120.300 -0.114 0.000 2.354 328 Y HA 0.435 4.985 4.550 -0.000 0.000 0.330 328 Y C -1.043 174.849 175.900 -0.012 0.000 1.011 328 Y CA -1.440 56.599 58.100 -0.101 0.000 1.099 328 Y CB 0.617 39.005 38.460 -0.121 0.000 1.179 328 Y HN 0.193 nan 8.280 nan 0.000 0.442 329 I N 2.393 123.043 120.570 0.132 0.000 2.440 329 I HA 0.225 4.395 4.170 -0.000 0.000 0.294 329 I C -0.979 175.324 176.117 0.310 0.000 0.995 329 I CA -0.484 60.901 61.300 0.141 0.000 1.306 329 I CB 1.311 39.333 38.000 0.036 0.000 1.407 329 I HN 0.983 nan 8.210 nan 0.000 0.501 330 W N 5.855 127.213 121.300 0.098 0.000 2.387 330 W HA 0.570 5.230 4.660 -0.000 0.000 0.285 330 W C 0.376 176.833 176.519 -0.103 0.000 1.011 330 W CA -0.657 56.684 57.345 -0.006 0.000 1.576 330 W CB 0.789 30.255 29.460 0.010 0.000 1.540 330 W HN 0.908 nan 8.180 nan 0.000 0.383 331 G N 5.404 113.926 108.800 -0.463 0.000 2.546 331 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.285 331 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.285 331 G C 0.419 175.181 174.900 -0.229 0.000 1.105 331 G CA 0.052 44.817 45.100 -0.558 0.000 1.189 331 G HN 1.721 nan 8.290 nan 0.000 0.534 332 N N -1.304 117.340 118.700 -0.093 0.000 2.677 332 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 332 N C 0.234 175.814 175.510 0.118 0.000 1.073 332 N CA 2.250 55.308 53.050 0.013 0.000 0.737 332 N CB -1.526 36.972 38.487 0.019 0.000 0.999 332 N HN 0.925 nan 8.380 nan 0.000 0.543 333 H N 0.016 119.070 119.070 -0.028 0.000 2.408 333 H HA 0.429 4.985 4.556 -0.000 0.000 0.352 333 H C 0.592 175.929 175.328 0.015 0.000 1.607 333 H CA -0.062 56.007 56.048 0.034 0.000 1.445 333 H CB 0.486 30.333 29.762 0.141 0.000 1.664 333 H HN 0.221 nan 8.280 nan 0.000 0.605 334 E N 0.824 121.073 120.200 0.082 0.000 2.283 334 E HA 0.222 4.571 4.350 -0.000 0.000 0.271 334 E C -2.136 174.471 176.600 0.013 0.000 1.031 334 E CA -1.973 54.441 56.400 0.023 0.000 0.868 334 E CB 0.508 30.195 29.700 -0.021 0.000 1.094 334 E HN 0.376 nan 8.360 nan 0.000 0.401 335 P HA 0.055 nan 4.420 nan 0.000 0.231 335 P C 0.070 177.258 177.300 -0.187 0.000 1.811 335 P CA -0.176 62.870 63.100 -0.089 0.000 1.051 335 P CB 0.020 31.683 31.700 -0.062 0.000 1.951 336 V N 3.207 122.946 119.914 -0.293 0.000 2.928 336 V HA 0.062 4.182 4.120 -0.000 0.000 0.307 336 V C 0.353 176.166 176.094 -0.469 0.000 1.105 336 V CA 0.284 62.363 62.300 -0.368 0.000 1.223 336 V CB 0.091 31.658 31.823 -0.426 0.000 0.930 336 V HN 0.520 nan 8.190 nan 0.000 0.499 337 R N 4.518 124.851 120.500 -0.278 0.000 2.744 337 R HA 0.850 5.190 4.340 -0.000 0.000 0.279 337 R C -1.912 174.242 176.300 -0.244 0.000 0.977 337 R CA -0.945 54.984 56.100 -0.284 0.000 0.906 337 R CB 2.055 32.186 30.300 -0.282 0.000 1.197 337 R HN 0.473 nan 8.270 nan 0.000 0.463 338 V N 2.103 121.861 119.914 -0.259 0.000 2.769 338 V HA 0.519 4.639 4.120 -0.000 0.000 0.312 338 V C -0.974 174.936 176.094 -0.306 0.000 1.061 338 V CA -0.814 61.418 62.300 -0.113 0.000 0.931 338 V CB 1.419 33.330 31.823 0.147 0.000 1.010 338 V HN 0.688 nan 8.190 nan 0.000 0.433 339 Y N 0.699 121.021 120.300 0.037 0.000 2.730 339 Y HA 0.739 5.289 4.550 -0.000 0.000 0.325 339 Y C 0.613 176.513 175.900 -0.001 0.000 1.132 339 Y CA -0.950 57.154 58.100 0.007 0.000 1.206 339 Y CB 1.575 40.024 38.460 -0.018 0.000 1.390 339 Y HN 0.604 nan 8.280 nan 0.000 0.555 340 A N 1.143 124.059 122.820 0.160 0.000 3.249 340 A HA 0.274 4.594 4.320 -0.000 0.000 0.297 340 A C -0.281 177.314 177.584 0.017 0.000 1.302 340 A CA -0.732 51.329 52.037 0.041 0.000 1.074 340 A CB -1.055 17.930 19.000 -0.024 0.000 1.132 340 A HN 0.663 nan 8.150 nan 0.000 0.575 359 G N -1.758 107.059 108.800 0.028 0.000 3.190 359 G HA2 0.852 4.812 3.960 -0.000 0.000 0.191 359 G HA3 0.852 4.812 3.960 -0.000 0.000 0.191 359 G C 0.318 175.248 174.900 0.051 0.000 1.523 359 G CA 0.812 45.932 45.100 0.034 0.000 0.842 359 G HN 2.040 nan 8.290 nan 0.000 0.782 360 G N -1.806 107.023 108.800 0.048 0.000 2.494 360 G HA2 0.417 4.377 3.960 -0.000 0.000 0.308 360 G HA3 0.417 4.377 3.960 -0.000 0.000 0.308 360 G C -2.047 172.896 174.900 0.070 0.000 1.263 360 G CA -0.510 44.634 45.100 0.073 0.000 0.840 360 G HN 0.582 nan 8.290 nan 0.000 0.479 361 Y N 1.833 122.074 120.300 -0.098 0.000 2.327 361 Y HA 0.574 5.124 4.550 -0.000 0.000 0.336 361 Y C 0.152 176.055 175.900 0.004 0.000 1.035 361 Y CA -1.010 57.007 58.100 -0.139 0.000 1.165 361 Y CB 1.414 39.657 38.460 -0.361 0.000 1.181 361 Y HN 0.365 nan 8.280 nan 0.000 0.494 362 E N 5.913 125.849 120.200 -0.440 0.000 2.115 362 E HA 0.111 4.461 4.350 -0.000 0.000 0.282 362 E C -1.690 174.589 176.600 -0.535 0.000 0.987 362 E CA -0.438 55.749 56.400 -0.355 0.000 0.797 362 E CB 0.293 29.866 29.700 -0.212 0.000 1.086 362 E HN 0.815 nan 8.360 nan 0.000 0.397 363 H N 2.355 121.183 119.070 -0.402 0.000 2.489 363 H HA 0.595 5.151 4.556 -0.000 0.000 0.343 363 H C -1.466 173.770 175.328 -0.153 0.000 1.086 363 H CA -0.479 55.389 56.048 -0.299 0.000 1.198 363 H CB 1.582 31.261 29.762 -0.140 0.000 1.490 363 H HN 0.446 nan 8.280 nan 0.000 0.504 364 A N 4.636 127.084 122.820 -0.620 0.000 2.277 364 A HA 0.558 4.878 4.320 -0.000 0.000 0.318 364 A C -0.210 177.084 177.584 -0.483 0.000 1.339 364 A CA -0.104 51.677 52.037 -0.427 0.000 0.875 364 A CB -0.041 18.811 19.000 -0.247 0.000 1.158 364 A HN 0.843 nan 8.150 nan 0.000 0.514 365 T N -1.055 113.298 114.554 -0.335 0.000 2.807 365 T HA 0.844 5.194 4.350 -0.000 0.000 0.277 365 T C -0.123 174.488 174.700 -0.150 0.000 1.006 365 T CA -0.176 61.822 62.100 -0.171 0.000 1.006 365 T CB 1.607 70.475 68.868 -0.000 0.000 1.274 365 T HN 1.081 nan 8.240 nan 0.000 0.569 366 T N -0.993 113.465 114.554 -0.160 0.000 2.985 366 T HA 0.560 4.910 4.350 -0.000 0.000 0.315 366 T C -0.762 173.689 174.700 -0.414 0.000 1.001 366 T CA -0.680 61.289 62.100 -0.219 0.000 1.016 366 T CB 0.462 69.243 68.868 -0.145 0.000 0.993 366 T HN 0.567 nan 8.240 nan 0.000 0.454 367 V N 6.492 126.135 119.914 -0.451 0.000 2.432 367 V HA 0.422 4.542 4.120 -0.000 0.000 0.275 367 V C -1.895 173.977 176.094 -0.370 0.000 1.043 367 V CA -2.056 59.878 62.300 -0.611 0.000 0.925 367 V CB 1.106 32.668 31.823 -0.435 0.000 0.985 367 V HN 0.758 nan 8.190 nan 0.000 0.466 368 P HA -0.003 nan 4.420 nan 0.000 0.265 368 P C -0.457 176.739 177.300 -0.174 0.000 1.193 368 P CA -0.117 62.867 63.100 -0.194 0.000 0.765 368 P CB 0.430 32.062 31.700 -0.113 0.000 0.823 369 N N 3.628 122.210 118.700 -0.196 0.000 2.466 369 N HA 0.181 4.921 4.740 -0.000 0.000 0.263 369 N C -1.306 174.130 175.510 -0.123 0.000 1.178 369 N CA -0.042 52.892 53.050 -0.195 0.000 0.983 369 N CB -0.586 37.706 38.487 -0.325 0.000 1.331 369 N HN 0.039 nan 8.380 nan 0.000 0.500 370 V N 4.876 124.749 119.914 -0.068 0.000 2.610 370 V HA 0.329 4.449 4.120 -0.000 0.000 0.288 370 V C -2.251 173.841 176.094 -0.003 0.000 1.055 370 V CA -1.537 60.751 62.300 -0.020 0.000 0.902 370 V CB 1.804 33.620 31.823 -0.011 0.000 1.030 370 V HN 0.471 nan 8.190 nan 0.000 0.448 371 P HA 0.032 nan 4.420 nan 0.000 0.264 371 P C 0.510 177.823 177.300 0.021 0.000 1.173 371 P CA 0.763 63.878 63.100 0.025 0.000 0.761 371 P CB 0.297 32.021 31.700 0.040 0.000 0.794 372 Q N -0.823 118.995 119.800 0.030 0.000 2.258 372 Q HA -0.192 4.148 4.340 -0.000 0.000 0.167 372 Q C 0.089 176.105 176.000 0.028 0.000 0.586 372 Q CA 1.256 57.076 55.803 0.029 0.000 1.398 372 Q CB -1.810 26.937 28.738 0.016 0.000 1.415 372 Q HN 0.420 nan 8.270 nan 0.000 0.903 373 I N 3.804 124.389 120.570 0.024 0.000 2.301 373 I HA 0.228 4.397 4.170 -0.000 0.000 0.292 373 I C -1.643 174.515 176.117 0.069 0.000 1.046 373 I CA -2.508 58.811 61.300 0.033 0.000 1.282 373 I CB 0.389 38.398 38.000 0.014 0.000 1.409 373 I HN -0.105 nan 8.210 nan 0.000 0.484 374 P HA 0.062 nan 4.420 nan 0.000 0.271 374 P C -1.161 176.238 177.300 0.165 0.000 1.216 374 P CA -0.122 63.045 63.100 0.112 0.000 0.776 374 P CB 0.683 32.437 31.700 0.089 0.000 0.881 375 Y N 3.207 123.521 120.300 0.024 0.000 2.356 375 Y HA 0.269 4.819 4.550 -0.000 0.000 0.334 375 Y C -0.041 175.878 175.900 0.032 0.000 0.958 375 Y CA -0.817 57.300 58.100 0.028 0.000 1.196 375 Y CB 1.015 39.482 38.460 0.013 0.000 1.137 375 Y HN 0.107 nan 8.280 nan 0.000 0.485 376 K N 4.959 125.185 120.400 -0.289 0.000 2.201 376 K HA 0.769 5.089 4.320 -0.000 0.000 0.278 376 K C -0.764 175.545 176.600 -0.485 0.000 1.027 376 K CA -0.312 55.828 56.287 -0.245 0.000 0.909 376 K CB 1.395 33.871 32.500 -0.040 0.000 1.062 376 K HN 0.722 nan 8.250 nan 0.000 0.465 377 A N 3.150 125.656 122.820 -0.524 0.000 2.569 377 A HA 0.728 5.048 4.320 -0.000 0.000 0.290 377 A C -1.338 175.837 177.584 -0.681 0.000 1.136 377 A CA -0.790 50.861 52.037 -0.644 0.000 0.710 377 A CB 1.317 20.215 19.000 -0.170 0.000 1.303 377 A HN 0.560 nan 8.150 nan 0.000 0.413 378 L N 1.499 122.396 121.223 -0.543 0.000 2.325 378 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 378 L C -0.843 175.958 176.870 -0.115 0.000 1.004 378 L CA -0.968 53.704 54.840 -0.280 0.000 0.823 378 L CB 1.810 43.782 42.059 -0.145 0.000 1.236 378 L HN 0.512 nan 8.230 nan 0.000 0.415 379 V N 3.143 122.975 119.914 -0.138 0.000 2.415 379 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 379 V C 0.271 176.387 176.094 0.036 0.000 1.042 379 V CA -0.508 61.724 62.300 -0.113 0.000 1.000 379 V CB 0.393 32.183 31.823 -0.055 0.000 1.015 379 V HN 0.613 nan 8.190 nan 0.000 0.478 380 E N 5.666 125.921 120.200 0.092 0.000 2.055 380 E HA 0.448 4.798 4.350 -0.000 0.000 0.274 380 E C -0.369 176.258 176.600 0.045 0.000 0.949 380 E CA -0.377 56.078 56.400 0.091 0.000 0.775 380 E CB 2.025 31.797 29.700 0.120 0.000 1.097 380 E HN 0.525 nan 8.360 nan 0.000 0.404 381 R N 1.194 121.677 120.500 -0.028 0.000 2.686 381 R HA 0.508 4.848 4.340 -0.000 0.000 0.286 381 R C -0.662 175.646 176.300 0.013 0.000 0.969 381 R CA -0.725 55.291 56.100 -0.139 0.000 0.898 381 R CB 1.906 31.901 30.300 -0.508 0.000 1.183 381 R HN 0.555 nan 8.270 nan 0.000 0.456 382 A N 1.573 124.401 122.820 0.013 0.000 2.567 382 A HA 0.320 4.640 4.320 -0.000 0.000 0.240 382 A C 1.291 178.908 177.584 0.055 0.000 1.053 382 A CA 1.225 53.283 52.037 0.034 0.000 0.755 382 A CB -0.384 18.628 19.000 0.019 0.000 0.978 382 A HN 1.079 nan 8.150 nan 0.000 0.507 383 G N 1.243 110.040 108.800 -0.006 0.000 2.412 383 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.252 383 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.252 383 G C 0.281 175.090 174.900 -0.153 0.000 1.038 383 G CA 1.020 46.060 45.100 -0.100 0.000 0.628 383 G HN 0.859 nan 8.290 nan 0.000 0.531 384 Y N 1.293 121.559 120.300 -0.057 0.000 2.300 384 Y HA 0.575 5.125 4.550 -0.000 0.000 0.328 384 Y C 0.925 176.825 175.900 -0.001 0.000 1.270 384 Y CA -0.052 58.031 58.100 -0.029 0.000 1.352 384 Y CB 1.154 39.578 38.460 -0.059 0.000 1.286 384 Y HN 0.443 nan 8.280 nan 0.000 0.536 385 A N 4.403 127.339 122.820 0.193 0.000 2.276 385 A HA 0.422 4.742 4.320 -0.000 0.000 0.300 385 A C -2.365 175.290 177.584 0.118 0.000 1.235 385 A CA -1.779 50.325 52.037 0.112 0.000 0.867 385 A CB -0.575 18.469 19.000 0.072 0.000 1.137 385 A HN 0.497 nan 8.150 nan 0.000 0.527 386 P HA -0.094 nan 4.420 nan 0.000 0.266 386 P C -0.616 176.700 177.300 0.026 0.000 1.162 386 P CA 0.556 63.692 63.100 0.059 0.000 0.758 386 P CB 0.438 32.167 31.700 0.048 0.000 0.774 387 L N 2.743 123.965 121.223 -0.001 0.000 2.322 387 L HA 0.296 4.636 4.340 -0.000 0.000 0.281 387 L C 0.645 177.460 176.870 -0.092 0.000 1.014 387 L CA -1.041 53.762 54.840 -0.061 0.000 0.815 387 L CB 1.331 43.333 42.059 -0.095 0.000 1.247 387 L HN 0.286 nan 8.230 nan 0.000 0.421 388 N N 4.122 122.768 118.700 -0.091 0.000 2.386 388 N HA 0.060 4.800 4.740 -0.000 0.000 0.273 388 N C -1.160 174.313 175.510 -0.062 0.000 1.331 388 N CA 0.315 53.315 53.050 -0.083 0.000 0.891 388 N CB 0.153 38.595 38.487 -0.075 0.000 1.139 388 N HN 0.369 nan 8.380 nan 0.000 0.487 389 L N 3.473 124.645 121.223 -0.085 0.000 2.446 389 L HA 0.403 4.743 4.340 -0.000 0.000 0.268 389 L C -1.061 175.786 176.870 -0.037 0.000 0.975 389 L CA -0.474 54.337 54.840 -0.048 0.000 0.848 389 L CB 1.245 43.261 42.059 -0.071 0.000 1.225 389 L HN 0.677 nan 8.230 nan 0.000 0.410 390 E N 5.219 125.428 120.200 0.015 0.000 2.224 390 E HA 0.662 5.012 4.350 -0.000 0.000 0.265 390 E C -1.474 175.171 176.600 0.076 0.000 0.878 390 E CA -0.701 55.724 56.400 0.040 0.000 0.759 390 E CB 1.954 31.673 29.700 0.030 0.000 1.164 390 E HN 0.522 nan 8.360 nan 0.000 0.414 391 I N 2.975 123.617 120.570 0.119 0.000 2.406 391 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 391 I C -0.441 175.731 176.117 0.091 0.000 0.999 391 I CA -0.853 60.500 61.300 0.089 0.000 1.124 391 I CB 2.168 40.217 38.000 0.082 0.000 1.289 391 I HN 0.645 nan 8.210 nan 0.000 0.441 392 T N 3.600 118.195 114.554 0.068 0.000 2.809 392 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 392 T C -0.227 174.503 174.700 0.050 0.000 1.015 392 T CA -0.662 61.480 62.100 0.070 0.000 0.954 392 T CB 1.404 70.326 68.868 0.090 0.000 0.950 392 T HN 0.343 nan 8.240 nan 0.000 0.450 396 S N 3.005 118.721 115.700 0.027 0.000 2.536 396 S HA 0.851 5.321 4.470 -0.000 0.000 0.298 396 S C -1.059 173.558 174.600 0.029 0.000 1.083 396 S CA -0.783 57.422 58.200 0.009 0.000 0.995 396 S CB 1.855 65.058 63.200 0.005 0.000 1.058 396 S HN 0.751 nan 8.310 nan 0.000 0.488 397 E N 0.716 120.922 120.200 0.010 0.000 2.293 397 E HA 0.523 4.873 4.350 -0.000 0.000 0.270 397 E C -1.539 175.091 176.600 0.051 0.000 0.879 397 E CA -0.986 55.433 56.400 0.033 0.000 0.756 397 E CB 2.449 32.150 29.700 0.001 0.000 1.208 397 E HN 0.487 nan 8.360 nan 0.000 0.428 398 V N 3.674 123.651 119.914 0.105 0.000 2.305 398 V HA 0.252 4.372 4.120 -0.000 0.000 0.275 398 V C -0.919 175.240 176.094 0.108 0.000 1.020 398 V CA -0.659 61.718 62.300 0.128 0.000 0.811 398 V CB 0.430 32.375 31.823 0.204 0.000 1.031 398 V HN 0.434 nan 8.190 nan 0.000 0.439 399 L N 8.276 129.534 121.223 0.058 0.000 2.283 399 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 399 L C -2.207 174.664 176.870 0.002 0.000 1.033 399 L CA -1.321 53.533 54.840 0.024 0.000 0.848 399 L CB 1.095 43.175 42.059 0.035 0.000 1.226 399 L HN 0.377 nan 8.230 nan 0.000 0.429 400 P HA 0.332 nan 4.420 nan 0.000 0.285 400 P C -0.812 176.440 177.300 -0.080 0.000 1.269 400 P CA -0.782 62.267 63.100 -0.084 0.000 0.844 400 P CB 1.592 33.188 31.700 -0.174 0.000 1.094 401 S N -0.077 115.599 115.700 -0.039 0.000 2.505 401 S HA 0.367 4.837 4.470 -0.000 0.000 0.276 401 S C 0.380 174.965 174.600 -0.024 0.000 1.274 401 S CA -0.357 57.835 58.200 -0.013 0.000 1.053 401 S CB -0.528 62.689 63.200 0.029 0.000 0.919 401 S HN 0.624 nan 8.310 nan 0.000 0.490 402 T N 0.756 115.288 114.554 -0.036 0.000 2.772 402 T HA 0.439 4.789 4.350 -0.000 0.000 0.288 402 T C -0.855 173.828 174.700 -0.027 0.000 0.994 402 T CA -0.939 61.132 62.100 -0.048 0.000 0.951 402 T CB 0.053 68.874 68.868 -0.079 0.000 0.933 402 T HN 0.507 nan 8.240 nan 0.000 0.447 403 N N 4.085 122.775 118.700 -0.016 0.000 2.558 403 N HA 0.184 4.924 4.740 -0.000 0.000 0.233 403 N C -0.165 175.326 175.510 -0.032 0.000 1.038 403 N CA -0.373 52.669 53.050 -0.013 0.000 0.934 403 N CB 1.039 39.532 38.487 0.011 0.000 1.175 403 N HN 0.656 nan 8.380 nan 0.000 0.512 404 Q N 1.039 120.806 119.800 -0.056 0.000 2.300 404 Q HA -0.069 4.271 4.340 -0.000 0.000 0.280 404 Q C 0.288 176.231 176.000 -0.095 0.000 1.033 404 Q CA 0.701 56.445 55.803 -0.098 0.000 0.903 404 Q CB 0.827 29.509 28.738 -0.093 0.000 1.195 404 Q HN 0.557 nan 8.270 nan 0.000 0.386 405 E N 3.200 123.302 120.200 -0.163 0.000 2.075 405 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 405 E C -0.658 175.939 176.600 -0.004 0.000 0.950 405 E CA 0.891 57.248 56.400 -0.072 0.000 0.859 405 E CB 0.313 29.979 29.700 -0.057 0.000 0.846 405 E HN 0.609 nan 8.360 nan 0.000 0.467 406 Y N -2.231 118.020 120.300 -0.082 0.000 2.689 406 Y HA 0.570 5.120 4.550 -0.000 0.000 0.333 406 Y C -0.593 175.237 175.900 -0.117 0.000 1.190 406 Y CA -1.608 56.457 58.100 -0.058 0.000 1.063 406 Y CB 0.497 39.010 38.460 0.088 0.000 1.294 406 Y HN -0.245 nan 8.280 nan 0.000 0.466 407 I N 0.948 121.578 120.570 0.100 0.000 2.783 407 I HA 0.680 4.850 4.170 -0.000 0.000 0.312 407 I C 0.113 176.243 176.117 0.023 0.000 0.988 407 I CA -0.408 60.868 61.300 -0.040 0.000 1.182 407 I CB 1.650 39.559 38.000 -0.151 0.000 1.368 407 I HN 0.861 nan 8.210 nan 0.000 0.511 408 T N 3.279 117.738 114.554 -0.158 0.000 2.885 408 T HA 0.735 5.085 4.350 -0.000 0.000 0.322 408 T C -1.068 173.291 174.700 -0.568 0.000 1.387 408 T CA -0.294 61.632 62.100 -0.291 0.000 1.041 408 T CB 0.630 69.258 68.868 -0.400 0.000 1.287 408 T HN 0.916 nan 8.240 nan 0.000 0.491 409 c N 1.273 119.580 118.600 -0.489 0.000 3.260 409 c HA 0.652 5.222 4.570 -0.000 0.000 0.366 409 c C -1.042 173.009 174.090 -0.065 0.000 1.537 409 c CA -1.482 54.486 56.329 -0.602 0.000 1.160 409 c CB 0.421 42.766 42.510 -0.277 0.000 1.760 409 c HN 1.003 nan 8.230 nan 0.000 0.432 410 K N 1.372 121.873 120.400 0.168 0.000 2.402 410 K HA 0.411 4.731 4.320 -0.000 0.000 0.285 410 K C -0.222 176.391 176.600 0.022 0.000 1.054 410 K CA 0.328 56.668 56.287 0.089 0.000 1.001 410 K CB 0.006 32.581 32.500 0.124 0.000 0.946 410 K HN 0.519 nan 8.250 nan 0.000 0.473 411 F N -0.150 119.864 119.950 0.106 0.000 2.375 411 F HA 0.407 4.934 4.527 -0.000 0.000 0.313 411 F C 0.224 176.080 175.800 0.092 0.000 1.176 411 F CA -0.738 57.309 58.000 0.079 0.000 1.142 411 F CB 0.493 39.521 39.000 0.047 0.000 1.275 411 F HN 0.142 nan 8.300 nan 0.000 0.544 412 T N 0.159 114.963 114.554 0.417 0.000 2.861 412 T HA 0.476 4.826 4.350 -0.000 0.000 0.287 412 T C -0.810 174.065 174.700 0.292 0.000 1.003 412 T CA -0.726 61.551 62.100 0.295 0.000 0.977 412 T CB 1.393 70.383 68.868 0.204 0.000 0.996 412 T HN 0.831 nan 8.240 nan 0.000 0.448 413 T N 0.933 115.616 114.554 0.216 0.000 2.744 413 T HA 0.595 4.945 4.350 -0.000 0.000 0.291 413 T C 0.012 174.614 174.700 -0.163 0.000 0.957 413 T CA -0.748 61.356 62.100 0.007 0.000 1.002 413 T CB 0.658 69.552 68.868 0.043 0.000 0.919 413 T HN 0.298 nan 8.240 nan 0.000 0.468 414 V N 3.566 123.214 119.914 -0.443 0.000 2.439 414 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 414 V C -0.064 175.733 176.094 -0.495 0.000 1.039 414 V CA -0.796 61.185 62.300 -0.532 0.000 0.913 414 V CB 1.561 32.828 31.823 -0.926 0.000 0.983 414 V HN 0.827 nan 8.190 nan 0.000 0.460 415 V N 6.222 125.982 119.914 -0.257 0.000 2.327 415 V HA 0.343 4.463 4.120 -0.000 0.000 0.272 415 V C -2.289 173.768 176.094 -0.061 0.000 1.019 415 V CA -1.358 60.834 62.300 -0.179 0.000 0.814 415 V CB 1.111 32.836 31.823 -0.163 0.000 1.040 415 V HN 0.818 nan 8.190 nan 0.000 0.440 416 P HA 0.293 nan 4.420 nan 0.000 0.275 416 P C 0.228 177.555 177.300 0.045 0.000 1.227 416 P CA -0.069 63.065 63.100 0.057 0.000 0.781 416 P CB 0.637 32.419 31.700 0.136 0.000 0.906 417 S N 4.027 119.751 115.700 0.041 0.000 2.593 417 S HA 0.056 4.526 4.470 -0.000 0.000 0.300 417 S C -1.807 172.828 174.600 0.058 0.000 1.267 417 S CA -0.432 57.794 58.200 0.043 0.000 1.065 417 S CB -0.749 62.474 63.200 0.038 0.000 0.807 417 S HN 0.420 nan 8.310 nan 0.000 0.499 418 P HA 0.128 nan 4.420 nan 0.000 0.268 418 P C -0.823 176.529 177.300 0.086 0.000 1.204 418 P CA -0.362 62.789 63.100 0.086 0.000 0.768 418 P CB 0.456 32.223 31.700 0.112 0.000 0.842 419 K N 3.797 124.247 120.400 0.082 0.000 2.284 419 K HA 0.274 4.594 4.320 -0.000 0.000 0.287 419 K C 0.329 176.981 176.600 0.086 0.000 1.081 419 K CA -0.459 55.872 56.287 0.074 0.000 0.910 419 K CB -0.099 32.439 32.500 0.062 0.000 1.088 419 K HN 0.477 nan 8.250 nan 0.000 0.478 420 I N -0.670 119.957 120.570 0.096 0.000 2.404 420 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 420 I C -0.173 176.001 176.117 0.095 0.000 0.992 420 I CA -0.544 60.827 61.300 0.118 0.000 1.149 420 I CB 1.585 39.695 38.000 0.183 0.000 1.315 420 I HN 0.273 nan 8.210 nan 0.000 0.446 421 K N 6.201 126.655 120.400 0.090 0.000 2.316 421 K HA 0.398 4.718 4.320 -0.000 0.000 0.267 421 K C -1.078 175.575 176.600 0.088 0.000 1.025 421 K CA -0.570 55.762 56.287 0.075 0.000 0.896 421 K CB 1.178 33.712 32.500 0.057 0.000 1.124 421 K HN 0.957 nan 8.250 nan 0.000 0.451 422 c N 5.886 124.541 118.600 0.092 0.000 2.667 422 c HA 0.138 4.708 4.570 -0.000 0.000 0.385 422 c C 0.401 174.554 174.090 0.106 0.000 1.299 422 c CA 0.112 56.508 56.329 0.112 0.000 1.554 422 c CB -2.280 40.301 42.510 0.118 0.000 2.275 422 c HN 1.024 nan 8.230 nan 0.000 0.588 423 c N 4.411 123.071 118.600 0.100 0.000 4.689 423 c HA 0.097 4.667 4.570 -0.000 0.000 0.305 423 c C 0.682 174.811 174.090 0.064 0.000 1.194 423 c CA 0.442 56.823 56.329 0.086 0.000 2.314 423 c CB -2.588 39.994 42.510 0.120 0.000 1.188 423 c HN 1.404 nan 8.230 nan 0.000 0.746 424 G N -0.168 108.665 108.800 0.055 0.000 2.600 424 G HA2 0.801 4.761 3.960 -0.000 0.000 0.293 424 G HA3 0.801 4.761 3.960 -0.000 0.000 0.293 424 G C -0.694 174.227 174.900 0.034 0.000 1.408 424 G CA 0.335 45.460 45.100 0.041 0.000 0.782 424 G HN 1.161 nan 8.290 nan 0.000 0.482 425 S N -0.669 115.046 115.700 0.025 0.000 2.508 425 S HA 0.701 5.170 4.470 -0.000 0.000 0.284 425 S C -0.343 174.266 174.600 0.015 0.000 1.192 425 S CA -0.681 57.529 58.200 0.017 0.000 1.070 425 S CB 1.624 64.830 63.200 0.010 0.000 1.004 425 S HN 0.534 nan 8.310 nan 0.000 0.493 426 L N 2.275 123.504 121.223 0.011 0.000 2.502 426 L HA 0.337 4.677 4.340 -0.000 0.000 0.247 426 L C -0.120 176.748 176.870 -0.005 0.000 1.180 426 L CA -0.123 54.723 54.840 0.010 0.000 0.956 426 L CB 0.688 42.760 42.059 0.021 0.000 1.282 426 L HN 0.800 nan 8.230 nan 0.000 0.470 427 E N 1.632 121.828 120.200 -0.006 0.000 2.081 427 E HA 0.021 4.371 4.350 -0.000 0.000 0.270 427 E C 0.144 176.740 176.600 -0.007 0.000 1.180 427 E CA -0.256 56.135 56.400 -0.015 0.000 0.926 427 E CB 0.859 30.552 29.700 -0.013 0.000 1.035 427 E HN 0.515 nan 8.360 nan 0.000 0.418 428 c N 3.866 122.460 118.600 -0.011 0.000 2.679 428 c HA 0.075 4.645 4.570 -0.000 0.000 0.417 428 c C 0.263 174.369 174.090 0.027 0.000 1.302 428 c CA -0.232 56.107 56.329 0.016 0.000 1.973 428 c CB 0.208 42.725 42.510 0.011 0.000 2.715 428 c HN 0.761 nan 8.230 nan 0.000 0.628 429 Q N 4.010 123.839 119.800 0.049 0.000 2.337 429 Q HA 0.450 4.790 4.340 -0.000 0.000 0.266 429 Q C -2.435 173.600 176.000 0.059 0.000 1.023 429 Q CA -1.551 54.272 55.803 0.034 0.000 0.829 429 Q CB 1.602 30.343 28.738 0.004 0.000 1.306 429 Q HN 0.656 nan 8.270 nan 0.000 0.449 430 P HA -0.006 nan 4.420 nan 0.000 0.252 430 P C -1.384 175.881 177.300 -0.059 0.000 1.183 430 P CA 0.352 63.484 63.100 0.053 0.000 0.973 430 P CB 0.030 31.743 31.700 0.022 0.000 0.990 431 A N 4.002 126.681 122.820 -0.236 0.000 2.923 431 A HA 0.511 4.831 4.320 -0.000 0.000 0.306 431 A C 0.897 178.235 177.584 -0.409 0.000 1.542 431 A CA -0.499 51.270 52.037 -0.446 0.000 1.225 431 A CB -0.474 18.097 19.000 -0.715 0.000 1.147 431 A HN 0.541 nan 8.150 nan 0.000 0.542 432 A N 4.079 126.792 122.820 -0.178 0.000 2.532 432 A HA 0.436 4.756 4.320 -0.000 0.000 0.269 432 A C 0.549 178.113 177.584 -0.034 0.000 1.079 432 A CA 1.047 53.030 52.037 -0.090 0.000 0.800 432 A CB -0.725 18.241 19.000 -0.056 0.000 1.000 432 A HN 1.404 nan 8.150 nan 0.000 0.522 433 H N -0.248 118.722 119.070 -0.167 0.000 2.876 433 H HA 0.532 5.088 4.556 -0.000 0.000 0.284 433 H C 0.536 175.826 175.328 -0.064 0.000 1.445 433 H CA -0.155 55.804 56.048 -0.149 0.000 1.141 433 H CB 0.216 29.825 29.762 -0.254 0.000 1.816 433 H HN 1.367 nan 8.280 nan 0.000 0.511 434 A N 0.421 123.096 122.820 -0.242 0.000 3.214 434 A HA -0.260 4.060 4.320 -0.000 0.000 0.519 434 A C 1.459 178.938 177.584 -0.175 0.000 1.190 434 A CA 2.743 54.682 52.037 -0.163 0.000 1.775 434 A CB -1.847 17.133 19.000 -0.033 0.000 1.015 434 A HN 1.538 nan 8.150 nan 0.000 0.582 435 G N -2.527 106.181 108.800 -0.153 0.000 4.403 435 G HA2 0.462 4.422 3.960 -0.000 0.000 0.297 435 G HA3 0.462 4.422 3.960 -0.000 0.000 0.297 435 G C -0.296 174.539 174.900 -0.109 0.000 1.325 435 G CA 0.190 45.205 45.100 -0.142 0.000 1.378 435 G HN 0.647 nan 8.290 nan 0.000 0.595 436 Y N 2.600 122.746 120.300 -0.258 0.000 2.411 436 Y HA 0.465 5.015 4.550 -0.000 0.000 0.333 436 Y C 0.479 176.313 175.900 -0.109 0.000 1.186 436 Y CA 0.024 58.007 58.100 -0.196 0.000 1.381 436 Y CB 1.102 39.425 38.460 -0.229 0.000 1.273 436 Y HN 0.293 nan 8.280 nan 0.000 0.546 437 T N 3.817 117.896 114.554 -0.791 0.000 3.041 437 T HA 0.519 4.869 4.350 -0.000 0.000 0.321 437 T C -0.901 173.343 174.700 -0.761 0.000 1.184 437 T CA -0.948 60.776 62.100 -0.626 0.000 1.050 437 T CB 0.003 68.687 68.868 -0.307 0.000 1.159 437 T HN 0.914 nan 8.240 nan 0.000 0.469 438 c N 1.345 119.637 118.600 -0.514 0.000 2.913 438 c HA 0.960 5.530 4.570 -0.000 0.000 0.322 438 c C -1.210 172.744 174.090 -0.226 0.000 1.292 438 c CA -0.637 55.501 56.329 -0.318 0.000 1.649 438 c CB 1.402 43.816 42.510 -0.160 0.000 2.139 438 c HN 1.208 nan 8.230 nan 0.000 0.475 439 K N 1.517 121.768 120.400 -0.249 0.000 2.542 439 K HA 0.577 4.897 4.320 -0.000 0.000 0.259 439 K C -1.710 174.538 176.600 -0.586 0.000 0.932 439 K CA -0.454 55.568 56.287 -0.441 0.000 0.820 439 K CB 2.510 34.656 32.500 -0.589 0.000 1.345 439 K HN 0.717 nan 8.250 nan 0.000 0.432 440 V N 4.040 123.631 119.914 -0.539 0.000 2.385 440 V HA 0.412 4.532 4.120 -0.000 0.000 0.269 440 V C -0.671 175.117 176.094 -0.510 0.000 1.043 440 V CA -0.476 61.595 62.300 -0.383 0.000 0.906 440 V CB 0.026 31.736 31.823 -0.189 0.000 0.995 440 V HN 0.475 nan 8.190 nan 0.000 0.467 441 F N 2.864 122.797 119.950 -0.027 0.000 2.426 441 F HA 0.747 5.274 4.527 -0.000 0.000 0.348 441 F C 0.859 176.629 175.800 -0.050 0.000 1.124 441 F CA -0.626 57.349 58.000 -0.043 0.000 1.008 441 F CB 1.822 40.786 39.000 -0.060 0.000 1.139 441 F HN 0.576 nan 8.300 nan 0.000 0.452 442 G N 0.402 109.286 108.800 0.141 0.000 2.434 442 G HA2 0.471 4.431 3.960 -0.000 0.000 0.330 442 G HA3 0.471 4.431 3.960 -0.000 0.000 0.330 442 G C 0.411 175.331 174.900 0.033 0.000 1.155 442 G CA -0.498 44.639 45.100 0.061 0.000 0.917 442 G HN 1.165 nan 8.290 nan 0.000 0.493 443 G N -0.521 108.286 108.800 0.012 0.000 2.350 443 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.298 443 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.298 443 G C 0.819 175.690 174.900 -0.049 0.000 1.037 443 G CA 0.348 45.445 45.100 -0.005 0.000 1.074 443 G HN 0.902 nan 8.290 nan 0.000 0.511 444 V N -0.642 119.214 119.914 -0.097 0.000 2.278 444 V HA 0.118 4.238 4.120 -0.000 0.000 0.231 444 V C 1.236 177.139 176.094 -0.319 0.000 1.048 444 V CA 1.315 63.430 62.300 -0.307 0.000 1.015 444 V CB -0.555 30.972 31.823 -0.492 0.000 0.652 444 V HN 0.388 nan 8.190 nan 0.000 0.466 445 Y N 1.249 121.572 120.300 0.039 0.000 2.328 445 Y HA 0.520 5.070 4.550 -0.000 0.000 0.337 445 Y C -2.223 173.704 175.900 0.046 0.000 1.008 445 Y CA -3.368 54.753 58.100 0.034 0.000 1.129 445 Y CB 0.158 38.635 38.460 0.029 0.000 1.185 445 Y HN 0.225 nan 8.280 nan 0.000 0.476 446 P HA 0.089 nan 4.420 nan 0.000 0.279 446 P C -0.258 177.160 177.300 0.197 0.000 1.282 446 P CA -0.485 62.704 63.100 0.147 0.000 0.788 446 P CB 0.723 32.485 31.700 0.104 0.000 1.139 450 G N 1.487 110.316 108.800 0.049 0.000 2.514 450 G HA2 0.025 3.985 3.960 -0.000 0.000 0.217 450 G HA3 0.025 3.985 3.960 -0.000 0.000 0.217 450 G C 1.042 175.728 174.900 -0.357 0.000 1.198 450 G CA 1.172 46.246 45.100 -0.043 0.000 0.780 450 G HN 0.392 nan 8.290 nan 0.000 0.565 451 G N -0.262 108.248 108.800 -0.483 0.000 2.653 451 G HA2 0.521 4.481 3.960 -0.000 0.000 0.265 451 G HA3 0.521 4.481 3.960 -0.000 0.000 0.265 451 G C 0.386 174.869 174.900 -0.696 0.000 1.237 451 G CA 0.175 44.556 45.100 -1.198 0.000 0.946 451 G HN 0.742 nan 8.290 nan 0.000 0.522 452 A N -0.694 121.767 122.820 -0.598 0.000 2.466 452 A HA 0.376 4.696 4.320 -0.000 0.000 0.238 452 A C 0.452 177.922 177.584 -0.191 0.000 1.074 452 A CA -0.101 51.745 52.037 -0.319 0.000 0.774 452 A CB 0.054 18.951 19.000 -0.173 0.000 1.015 452 A HN 0.559 nan 8.150 nan 0.000 0.498 453 Q N 0.145 119.861 119.800 -0.140 0.000 2.318 453 Q HA 0.263 4.603 4.340 -0.000 0.000 0.270 453 Q C -0.106 175.961 176.000 0.110 0.000 1.237 453 Q CA 0.517 56.322 55.803 0.004 0.000 0.937 453 Q CB -0.019 28.731 28.738 0.021 0.000 1.375 453 Q HN 0.659 nan 8.270 nan 0.000 0.452 454 c N 2.063 120.788 118.600 0.209 0.000 3.028 454 c HA 0.612 5.182 4.570 -0.000 0.000 0.338 454 c C 0.542 174.869 174.090 0.394 0.000 1.366 454 c CA -0.650 55.828 56.329 0.249 0.000 1.610 454 c CB 0.842 43.471 42.510 0.198 0.000 2.063 454 c HN 0.881 nan 8.230 nan 0.000 0.463 455 F N 1.234 121.247 119.950 0.104 0.000 2.490 455 F HA 0.418 4.945 4.527 -0.000 0.000 0.280 455 F C 1.027 176.831 175.800 0.005 0.000 1.030 455 F CA -0.003 57.986 58.000 -0.017 0.000 1.367 455 F CB -0.521 38.444 39.000 -0.060 0.000 1.131 455 F HN 0.614 nan 8.300 nan 0.000 0.632 456 c N 1.918 120.449 118.600 -0.116 0.000 2.443 456 c HA 0.289 4.859 4.570 -0.000 0.000 0.369 456 c C 1.290 175.343 174.090 -0.061 0.000 1.241 456 c CA -0.607 55.591 56.329 -0.219 0.000 2.413 456 c CB 0.992 43.453 42.510 -0.081 0.000 2.451 456 c HN 0.444 nan 8.230 nan 0.000 0.595 457 D N 0.606 120.963 120.400 -0.070 0.000 2.584 457 D HA -0.014 4.626 4.640 -0.000 0.000 0.254 457 D C 1.841 178.148 176.300 0.011 0.000 1.085 457 D CA 1.270 55.271 54.000 0.001 0.000 0.971 457 D CB -0.387 40.408 40.800 -0.007 0.000 1.103 457 D HN 0.667 nan 8.370 nan 0.000 0.453 458 S N -0.265 115.431 115.700 -0.006 0.000 2.614 458 S HA 0.204 4.674 4.470 -0.000 0.000 0.230 458 S C 0.506 175.109 174.600 0.004 0.000 0.952 458 S CA -0.256 57.944 58.200 0.001 0.000 0.949 458 S CB -0.075 63.124 63.200 -0.002 0.000 0.786 458 S HN 0.107 nan 8.310 nan 0.000 0.478 459 E N 1.294 121.498 120.200 0.006 0.000 2.939 459 E HA 0.312 4.662 4.350 -0.000 0.000 0.215 459 E C -0.871 175.750 176.600 0.035 0.000 1.025 459 E CA -0.337 56.073 56.400 0.016 0.000 1.259 459 E CB 0.253 29.960 29.700 0.011 0.000 1.228 459 E HN 0.318 nan 8.360 nan 0.000 0.443 460 N N 0.749 119.473 118.700 0.039 0.000 2.432 460 N HA 0.425 5.165 4.740 -0.000 0.000 0.292 460 N C -1.043 174.493 175.510 0.044 0.000 1.193 460 N CA -0.491 52.593 53.050 0.058 0.000 0.878 460 N CB 1.836 40.370 38.487 0.080 0.000 1.252 460 N HN 0.051 nan 8.380 nan 0.000 0.520 461 S N -0.831 114.903 115.700 0.057 0.000 2.562 461 S HA 0.404 4.874 4.470 -0.000 0.000 0.274 461 S C -1.041 173.602 174.600 0.072 0.000 1.160 461 S CA -0.932 57.299 58.200 0.052 0.000 0.933 461 S CB 1.883 65.107 63.200 0.040 0.000 1.100 461 S HN 0.591 nan 8.310 nan 0.000 0.468 465 E N 1.658 121.846 120.200 -0.020 0.000 2.266 465 E HA 0.916 5.266 4.350 -0.000 0.000 0.268 465 E C -0.658 175.890 176.600 -0.086 0.000 0.879 465 E CA -1.338 55.005 56.400 -0.096 0.000 0.762 465 E CB 2.149 31.905 29.700 0.093 0.000 1.199 465 E HN 0.640 nan 8.360 nan 0.000 0.422 466 A N 1.690 124.394 122.820 -0.192 0.000 2.608 466 A HA 0.663 4.983 4.320 -0.000 0.000 0.292 466 A C -1.837 175.694 177.584 -0.088 0.000 1.066 466 A CA -0.851 51.084 52.037 -0.171 0.000 0.676 466 A CB 0.899 19.659 19.000 -0.400 0.000 1.277 466 A HN 0.789 nan 8.150 nan 0.000 0.413 467 Y N -1.299 118.931 120.300 -0.116 0.000 2.829 467 Y HA 0.838 5.388 4.550 -0.000 0.000 0.322 467 Y C -0.520 175.323 175.900 -0.096 0.000 1.357 467 Y CA -1.094 56.935 58.100 -0.119 0.000 1.081 467 Y CB 0.853 39.271 38.460 -0.071 0.000 1.339 467 Y HN 1.281 nan 8.280 nan 0.000 0.469 468 V N -1.559 118.398 119.914 0.071 0.000 2.864 468 V HA 0.820 4.940 4.120 -0.000 0.000 0.314 468 V C -0.742 175.480 176.094 0.213 0.000 1.073 468 V CA -0.692 61.624 62.300 0.027 0.000 0.956 468 V CB 1.735 33.458 31.823 -0.168 0.000 1.023 468 V HN 1.007 nan 8.190 nan 0.000 0.435 469 E N 2.015 122.342 120.200 0.212 0.000 2.504 469 E HA 0.661 5.011 4.350 -0.000 0.000 0.235 469 E C -1.258 175.466 176.600 0.208 0.000 0.827 469 E CA -1.123 55.413 56.400 0.226 0.000 0.903 469 E CB 1.956 31.797 29.700 0.236 0.000 1.622 469 E HN 0.657 nan 8.360 nan 0.000 0.392 470 L N 0.614 121.941 121.223 0.172 0.000 2.399 470 L HA 0.349 4.689 4.340 -0.000 0.000 0.265 470 L C 0.491 177.468 176.870 0.179 0.000 1.089 470 L CA -0.539 54.394 54.840 0.155 0.000 0.802 470 L CB 1.375 43.496 42.059 0.103 0.000 1.180 470 L HN 0.342 nan 8.230 nan 0.000 0.454 471 S N 0.514 116.322 115.700 0.180 0.000 2.584 471 S HA 0.231 4.701 4.470 -0.000 0.000 0.270 471 S C 1.188 175.917 174.600 0.217 0.000 1.346 471 S CA 0.064 58.400 58.200 0.227 0.000 1.018 471 S CB 1.305 64.647 63.200 0.235 0.000 0.899 471 S HN 0.697 nan 8.310 nan 0.000 0.542 472 A N 2.439 125.414 122.820 0.259 0.000 2.131 472 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 472 A C 1.044 178.708 177.584 0.133 0.000 1.158 472 A CA 1.683 53.823 52.037 0.173 0.000 0.665 472 A CB -0.315 18.730 19.000 0.076 0.000 0.795 472 A HN 0.823 nan 8.150 nan 0.000 0.460 473 D N -2.556 117.944 120.400 0.165 0.000 2.503 473 D HA 0.127 4.767 4.640 -0.000 0.000 0.218 473 D C 1.099 177.486 176.300 0.144 0.000 1.183 473 D CA -0.184 53.898 54.000 0.137 0.000 0.827 473 D CB -0.585 40.312 40.800 0.161 0.000 1.034 473 D HN 0.294 nan 8.370 nan 0.000 0.510 474 c N 1.249 119.935 118.600 0.143 0.000 2.396 474 c HA -0.218 4.352 4.570 -0.000 0.000 0.277 474 c C 2.813 176.995 174.090 0.153 0.000 1.231 474 c CA 1.666 58.067 56.329 0.120 0.000 1.775 474 c CB -0.739 41.815 42.510 0.073 0.000 2.036 474 c HN 0.464 nan 8.230 nan 0.000 0.484 475 A N -1.518 121.377 122.820 0.125 0.000 1.898 475 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 475 A C 2.343 180.066 177.584 0.231 0.000 1.181 475 A CA 2.132 54.254 52.037 0.142 0.000 0.620 475 A CB -0.895 18.140 19.000 0.059 0.000 0.819 475 A HN 0.522 nan 8.150 nan 0.000 0.442 476 S N -1.208 114.567 115.700 0.125 0.000 2.453 476 S HA -0.054 4.415 4.470 -0.000 0.000 0.231 476 S C 0.056 174.667 174.600 0.019 0.000 1.005 476 S CA 0.955 59.190 58.200 0.058 0.000 0.949 476 S CB -0.166 63.045 63.200 0.019 0.000 0.774 476 S HN 0.558 nan 8.310 nan 0.000 0.510 477 D N 0.777 121.221 120.400 0.074 0.000 2.336 477 D HA 0.250 4.890 4.640 -0.000 0.000 0.248 477 D C -0.465 175.894 176.300 0.099 0.000 1.326 477 D CA -0.543 53.496 54.000 0.065 0.000 0.973 477 D CB 0.441 41.374 40.800 0.221 0.000 1.255 477 D HN 0.553 nan 8.370 nan 0.000 0.558 478 H N 0.363 119.384 119.070 -0.083 0.000 3.199 478 H HA 0.934 5.490 4.556 -0.000 0.000 0.292 478 H C -1.334 173.827 175.328 -0.277 0.000 1.600 478 H CA -1.202 54.660 56.048 -0.311 0.000 1.235 478 H CB 0.954 30.559 29.762 -0.262 0.000 1.839 478 H HN 0.260 nan 8.280 nan 0.000 0.623 479 A N -0.069 122.697 122.820 -0.091 0.000 2.524 479 A HA 0.524 4.844 4.320 -0.000 0.000 0.286 479 A C -1.463 176.152 177.584 0.051 0.000 1.203 479 A CA -0.896 51.161 52.037 0.033 0.000 0.736 479 A CB 2.022 21.141 19.000 0.199 0.000 1.322 479 A HN 0.652 nan 8.150 nan 0.000 0.424 480 Q N 0.289 120.090 119.800 0.002 0.000 2.337 480 Q HA 0.548 4.888 4.340 -0.000 0.000 0.260 480 Q C -0.595 175.217 176.000 -0.313 0.000 0.982 480 Q CA -0.607 55.124 55.803 -0.120 0.000 0.734 480 Q CB 1.967 30.673 28.738 -0.053 0.000 1.272 480 Q HN 0.992 nan 8.270 nan 0.000 0.461 481 A N 3.770 126.190 122.820 -0.667 0.000 2.488 481 A HA 0.530 4.850 4.320 -0.000 0.000 0.249 481 A C -0.254 176.772 177.584 -0.930 0.000 1.083 481 A CA 0.304 51.485 52.037 -1.427 0.000 0.768 481 A CB 0.096 17.595 19.000 -2.503 0.000 1.017 481 A HN 0.779 nan 8.150 nan 0.000 0.496 482 I N 2.886 123.114 120.570 -0.570 0.000 2.611 482 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 482 I C -0.289 175.937 176.117 0.181 0.000 1.184 482 I CA -0.460 60.793 61.300 -0.078 0.000 1.054 482 I CB 2.003 39.953 38.000 -0.083 0.000 1.257 482 I HN 0.652 nan 8.210 nan 0.000 0.435 483 K N 4.558 125.028 120.400 0.116 0.000 2.202 483 K HA 0.617 4.937 4.320 -0.000 0.000 0.264 483 K C -0.814 175.750 176.600 -0.060 0.000 1.010 483 K CA -0.591 55.652 56.287 -0.073 0.000 0.940 483 K CB 2.202 34.612 32.500 -0.150 0.000 0.983 483 K HN 0.237 nan 8.250 nan 0.000 0.475 484 V N 2.961 122.832 119.914 -0.073 0.000 2.445 484 V HA 0.084 4.204 4.120 -0.000 0.000 0.283 484 V C -0.866 175.305 176.094 0.127 0.000 1.014 484 V CA -0.770 61.523 62.300 -0.012 0.000 0.852 484 V CB 0.943 32.718 31.823 -0.080 0.000 1.021 484 V HN 0.710 nan 8.190 nan 0.000 0.435 485 H N 2.434 121.518 119.070 0.024 0.000 2.508 485 H HA 0.601 5.157 4.556 -0.000 0.000 0.344 485 H C 0.588 175.935 175.328 0.032 0.000 1.192 485 H CA -0.034 56.052 56.048 0.064 0.000 1.290 485 H CB 1.589 31.396 29.762 0.076 0.000 1.571 485 H HN 0.639 nan 8.280 nan 0.000 0.555 486 T N 1.462 115.663 114.554 -0.587 0.000 2.906 486 T HA 0.353 4.703 4.350 -0.000 0.000 0.329 486 T C 0.462 175.063 174.700 -0.166 0.000 1.091 486 T CA 0.571 62.470 62.100 -0.335 0.000 1.127 486 T CB 0.225 68.865 68.868 -0.380 0.000 1.035 486 T HN 0.693 nan 8.240 nan 0.000 0.547 487 A N 1.045 123.822 122.820 -0.072 0.000 2.869 487 A HA 0.945 5.265 4.320 -0.000 0.000 0.244 487 A C 0.118 177.715 177.584 0.021 0.000 1.374 487 A CA -0.266 51.763 52.037 -0.014 0.000 0.913 487 A CB 0.548 19.558 19.000 0.016 0.000 1.589 487 A HN 1.167 nan 8.150 nan 0.000 0.485 491 V N 0.362 120.158 119.914 -0.197 0.000 2.851 491 V HA 0.436 4.556 4.120 -0.000 0.000 0.307 491 V C -0.147 175.870 176.094 -0.128 0.000 1.129 491 V CA -0.838 61.385 62.300 -0.129 0.000 0.932 491 V CB 1.997 33.739 31.823 -0.135 0.000 1.024 491 V HN 0.883 nan 8.190 nan 0.000 0.426 492 G N 4.790 113.571 108.800 -0.032 0.000 2.639 492 G HA2 0.503 4.463 3.960 -0.000 0.000 0.312 492 G HA3 0.503 4.463 3.960 -0.000 0.000 0.312 492 G C -0.439 174.332 174.900 -0.214 0.000 0.911 492 G CA -0.206 44.929 45.100 0.060 0.000 1.410 492 G HN 0.529 nan 8.290 nan 0.000 0.469 493 L N 2.673 123.489 121.223 -0.678 0.000 2.276 493 L HA 0.459 4.799 4.340 -0.000 0.000 0.286 493 L C 0.466 176.910 176.870 -0.711 0.000 1.061 493 L CA -0.710 53.824 54.840 -0.509 0.000 0.807 493 L CB 1.466 43.301 42.059 -0.373 0.000 1.177 493 L HN 0.340 nan 8.230 nan 0.000 0.429 494 R N 5.012 125.437 120.500 -0.125 0.000 2.310 494 R HA 0.455 4.795 4.340 -0.000 0.000 0.316 494 R C -1.282 175.059 176.300 0.069 0.000 1.004 494 R CA -0.660 55.525 56.100 0.142 0.000 0.900 494 R CB 0.743 31.305 30.300 0.438 0.000 1.152 494 R HN 0.448 nan 8.270 nan 0.000 0.513 495 I N 3.737 124.324 120.570 0.027 0.000 2.437 495 I HA 0.348 4.518 4.170 -0.000 0.000 0.298 495 I C -0.141 176.047 176.117 0.117 0.000 0.984 495 I CA -0.842 60.473 61.300 0.025 0.000 1.214 495 I CB 1.982 39.936 38.000 -0.076 0.000 1.365 495 I HN 0.105 nan 8.210 nan 0.000 0.469 496 V N 6.421 126.417 119.914 0.138 0.000 2.487 496 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 496 V C -1.110 175.142 176.094 0.263 0.000 1.028 496 V CA -0.707 61.720 62.300 0.212 0.000 0.860 496 V CB 1.308 33.191 31.823 0.099 0.000 0.991 496 V HN 0.655 nan 8.190 nan 0.000 0.427 497 Y N 2.354 122.609 120.300 -0.074 0.000 2.329 497 Y HA 0.769 5.319 4.550 -0.000 0.000 0.328 497 Y C 0.734 176.549 175.900 -0.142 0.000 0.992 497 Y CA -0.393 57.629 58.100 -0.130 0.000 1.151 497 Y CB 1.519 39.878 38.460 -0.168 0.000 1.150 497 Y HN 0.976 nan 8.280 nan 0.000 0.450 498 G N 3.488 112.205 108.800 -0.138 0.000 2.622 498 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.307 498 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.307 498 G C 0.373 175.161 174.900 -0.187 0.000 1.226 498 G CA 1.009 45.998 45.100 -0.185 0.000 0.997 498 G HN 0.727 nan 8.290 nan 0.000 0.551 499 N N 1.776 120.348 118.700 -0.212 0.000 2.521 499 N HA 0.218 4.958 4.740 -0.000 0.000 0.188 499 N C 0.820 176.218 175.510 -0.188 0.000 1.146 499 N CA 1.517 54.471 53.050 -0.160 0.000 0.893 499 N CB 0.142 38.555 38.487 -0.123 0.000 0.975 499 N HN 0.975 nan 8.380 nan 0.000 0.451 500 T N -2.588 111.773 114.554 -0.322 0.000 2.863 500 T HA 0.577 4.927 4.350 -0.000 0.000 0.285 500 T C -0.141 174.455 174.700 -0.173 0.000 1.009 500 T CA -0.956 60.962 62.100 -0.303 0.000 0.989 500 T CB 2.101 70.705 68.868 -0.440 0.000 1.004 500 T HN 0.040 nan 8.240 nan 0.000 0.455 501 T N -0.526 114.033 114.554 0.009 0.000 2.812 501 T HA 0.711 5.061 4.350 -0.000 0.000 0.282 501 T C -0.453 174.358 174.700 0.185 0.000 0.990 501 T CA -0.621 61.560 62.100 0.136 0.000 0.960 501 T CB 1.575 70.494 68.868 0.086 0.000 0.948 501 T HN 0.726 nan 8.240 nan 0.000 0.438 502 S N 2.493 118.343 115.700 0.249 0.000 2.671 502 S HA 0.856 5.326 4.470 -0.000 0.000 0.299 502 S C -1.883 172.844 174.600 0.212 0.000 1.116 502 S CA -0.866 57.461 58.200 0.211 0.000 0.912 502 S CB 1.347 64.670 63.200 0.206 0.000 1.130 502 S HN 0.763 nan 8.310 nan 0.000 0.501 503 F N 3.254 123.224 119.950 0.034 0.000 2.585 503 F HA 0.631 5.158 4.527 -0.000 0.000 0.319 503 F C -1.733 174.070 175.800 0.006 0.000 1.165 503 F CA -0.876 57.133 58.000 0.015 0.000 0.949 503 F CB 1.067 40.076 39.000 0.014 0.000 1.218 503 F HN 0.540 nan 8.300 nan 0.000 0.453 504 L N 2.368 123.272 121.223 -0.531 0.000 2.370 504 L HA 0.753 5.093 4.340 -0.000 0.000 0.266 504 L C -1.396 175.183 176.870 -0.484 0.000 1.002 504 L CA -0.790 53.871 54.840 -0.299 0.000 0.818 504 L CB 1.615 43.575 42.059 -0.165 0.000 1.325 504 L HN 0.355 nan 8.230 nan 0.000 0.418 505 D N 0.873 121.171 120.400 -0.169 0.000 2.255 505 D HA 0.630 5.270 4.640 -0.000 0.000 0.249 505 D C -0.790 175.444 176.300 -0.109 0.000 1.078 505 D CA -0.009 53.909 54.000 -0.137 0.000 0.896 505 D CB 2.152 42.942 40.800 -0.017 0.000 1.194 505 D HN 0.610 nan 8.370 nan 0.000 0.429 506 V N 3.005 122.836 119.914 -0.139 0.000 2.711 506 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 506 V C -1.531 174.511 176.094 -0.086 0.000 1.097 506 V CA -0.669 61.595 62.300 -0.060 0.000 0.906 506 V CB 0.772 32.551 31.823 -0.073 0.000 1.015 506 V HN 0.500 nan 8.190 nan 0.000 0.427 507 Y N 4.260 124.534 120.300 -0.043 0.000 2.497 507 Y HA 0.255 4.805 4.550 -0.000 0.000 0.334 507 Y C 0.854 176.727 175.900 -0.045 0.000 1.199 507 Y CA 0.276 58.356 58.100 -0.034 0.000 1.425 507 Y CB 1.138 39.583 38.460 -0.025 0.000 1.291 507 Y HN 0.444 nan 8.280 nan 0.000 0.562 508 V N 5.597 125.553 119.914 0.069 0.000 2.222 508 V HA 0.184 4.303 4.120 -0.000 0.000 0.253 508 V C -0.630 175.480 176.094 0.028 0.000 1.210 508 V CA -0.335 61.972 62.300 0.013 0.000 1.079 508 V CB -1.220 30.581 31.823 -0.038 0.000 1.265 508 V HN 0.809 nan 8.190 nan 0.000 0.494 509 N N 2.317 121.034 118.700 0.029 0.000 2.494 509 N HA 0.330 5.070 4.740 -0.000 0.000 0.270 509 N C 0.788 176.295 175.510 -0.006 0.000 1.285 509 N CA -0.391 52.666 53.050 0.011 0.000 0.812 509 N CB 1.559 40.057 38.487 0.019 0.000 1.557 509 N HN 0.159 nan 8.380 nan 0.000 0.487 510 G N -1.010 107.781 108.800 -0.015 0.000 2.740 510 G HA2 0.062 4.022 3.960 -0.000 0.000 0.208 510 G HA3 0.062 4.022 3.960 -0.000 0.000 0.208 510 G C 0.743 175.629 174.900 -0.023 0.000 1.148 510 G CA 1.340 46.426 45.100 -0.024 0.000 0.795 510 G HN 0.638 nan 8.290 nan 0.000 0.526 511 V N -3.617 116.287 119.914 -0.018 0.000 3.444 511 V HA 0.292 4.412 4.120 -0.000 0.000 0.210 511 V C 1.106 177.188 176.094 -0.019 0.000 1.217 511 V CA 0.451 62.738 62.300 -0.021 0.000 1.302 511 V CB -0.513 31.294 31.823 -0.025 0.000 1.341 511 V HN -0.076 nan 8.190 nan 0.000 0.522 512 T N 4.886 119.430 114.554 -0.016 0.000 2.792 512 T HA 0.328 4.678 4.350 -0.000 0.000 0.286 512 T C -2.421 172.283 174.700 0.007 0.000 0.970 512 T CA 0.150 62.241 62.100 -0.015 0.000 1.187 512 T CB 0.316 69.162 68.868 -0.038 0.000 0.915 512 T HN 0.511 nan 8.240 nan 0.000 0.529 513 P HA 0.323 nan 4.420 nan 0.000 0.284 513 P C 0.221 177.524 177.300 0.005 0.000 1.253 513 P CA -0.542 62.553 63.100 -0.007 0.000 0.800 513 P CB 0.701 32.392 31.700 -0.015 0.000 0.961 514 G N 1.557 110.352 108.800 -0.007 0.000 2.508 514 G HA2 0.200 4.160 3.960 -0.000 0.000 0.301 514 G HA3 0.200 4.160 3.960 -0.000 0.000 0.301 514 G C 0.615 175.513 174.900 -0.005 0.000 0.965 514 G CA -0.324 44.773 45.100 -0.004 0.000 1.339 514 G HN 0.507 nan 8.290 nan 0.000 0.455 515 T N 0.175 114.738 114.554 0.015 0.000 4.496 515 T HA 0.085 4.435 4.350 -0.000 0.000 0.248 515 T C 1.024 175.736 174.700 0.019 0.000 0.797 515 T CA -0.152 61.957 62.100 0.015 0.000 1.100 515 T CB -0.289 68.591 68.868 0.020 0.000 1.356 515 T HN 0.273 nan 8.240 nan 0.000 0.727 516 S N 1.275 116.980 115.700 0.009 0.000 2.531 516 S HA 0.151 4.621 4.470 -0.000 0.000 0.279 516 S C 1.554 176.167 174.600 0.022 0.000 1.305 516 S CA -0.856 57.355 58.200 0.018 0.000 1.058 516 S CB 0.533 63.732 63.200 -0.002 0.000 0.899 516 S HN 0.412 nan 8.310 nan 0.000 0.493 517 K N 3.522 123.943 120.400 0.035 0.000 1.991 517 K HA -0.094 4.226 4.320 -0.000 0.000 0.212 517 K C 1.022 177.645 176.600 0.039 0.000 1.049 517 K CA 1.725 58.033 56.287 0.036 0.000 0.932 517 K CB -0.474 32.050 32.500 0.040 0.000 0.717 517 K HN 0.583 nan 8.250 nan 0.000 0.441 518 D N -0.394 120.038 120.400 0.054 0.000 2.349 518 D HA 0.132 4.772 4.640 -0.000 0.000 0.215 518 D C -0.254 176.079 176.300 0.054 0.000 1.016 518 D CA 0.238 54.280 54.000 0.071 0.000 0.870 518 D CB 0.423 41.288 40.800 0.109 0.000 0.917 518 D HN -0.047 nan 8.370 nan 0.000 0.524 519 L N 0.869 122.099 121.223 0.011 0.000 2.441 519 L HA 0.349 4.689 4.340 -0.000 0.000 0.270 519 L C -0.912 175.927 176.870 -0.052 0.000 0.973 519 L CA -0.674 54.134 54.840 -0.053 0.000 0.842 519 L CB 1.636 43.612 42.059 -0.139 0.000 1.239 519 L HN -0.332 nan 8.230 nan 0.000 0.406 520 K N 4.261 124.634 120.400 -0.046 0.000 2.250 520 K HA 0.449 4.769 4.320 -0.000 0.000 0.280 520 K C -0.898 175.666 176.600 -0.060 0.000 1.098 520 K CA -0.393 55.870 56.287 -0.041 0.000 0.916 520 K CB 1.624 34.109 32.500 -0.025 0.000 1.209 520 K HN 0.223 nan 8.250 nan 0.000 0.461 521 V N 4.960 124.834 119.914 -0.067 0.000 2.581 521 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 521 V C -0.107 175.950 176.094 -0.061 0.000 1.041 521 V CA -0.853 61.400 62.300 -0.078 0.000 0.907 521 V CB 1.721 33.482 31.823 -0.104 0.000 0.994 521 V HN 0.624 nan 8.190 nan 0.000 0.442 522 I N 3.219 123.751 120.570 -0.063 0.000 2.447 522 I HA 0.599 4.769 4.170 -0.000 0.000 0.287 522 I C 0.056 176.135 176.117 -0.063 0.000 1.023 522 I CA -0.678 60.591 61.300 -0.051 0.000 1.083 522 I CB 1.963 39.937 38.000 -0.045 0.000 1.245 522 I HN 0.669 nan 8.210 nan 0.000 0.434 523 A N 5.452 128.238 122.820 -0.057 0.000 2.294 523 A HA 0.667 4.987 4.320 -0.000 0.000 0.316 523 A C 0.615 178.164 177.584 -0.058 0.000 1.359 523 A CA -0.349 51.646 52.037 -0.071 0.000 0.956 523 A CB 0.141 19.093 19.000 -0.080 0.000 1.155 523 A HN 0.852 nan 8.150 nan 0.000 0.544 524 G N 2.733 111.492 108.800 -0.068 0.000 2.794 524 G HA2 0.371 4.331 3.960 -0.000 0.000 0.249 524 G HA3 0.371 4.331 3.960 -0.000 0.000 0.249 524 G C -2.620 172.248 174.900 -0.053 0.000 1.236 524 G CA -0.800 44.265 45.100 -0.058 0.000 0.880 524 G HN 0.505 nan 8.290 nan 0.000 0.586 525 P HA 0.083 nan 4.420 nan 0.000 0.267 525 P C 0.389 177.660 177.300 -0.048 0.000 1.209 525 P CA -0.425 62.655 63.100 -0.032 0.000 0.763 525 P CB 0.644 32.331 31.700 -0.021 0.000 0.816 526 I N 3.097 123.634 120.570 -0.054 0.000 3.003 526 I HA -0.166 4.004 4.170 -0.000 0.000 0.294 526 I C 1.513 177.591 176.117 -0.065 0.000 1.237 526 I CA 0.934 62.181 61.300 -0.089 0.000 1.417 526 I CB 0.498 38.435 38.000 -0.105 0.000 1.340 526 I HN 0.438 nan 8.210 nan 0.000 0.594 527 S N 4.873 120.518 115.700 -0.092 0.000 2.453 527 S HA 0.300 4.770 4.470 -0.000 0.000 0.231 527 S C 0.579 175.173 174.600 -0.009 0.000 1.005 527 S CA 0.301 58.467 58.200 -0.056 0.000 0.949 527 S CB -0.295 62.859 63.200 -0.076 0.000 0.774 527 S HN 1.078 nan 8.310 nan 0.000 0.510 528 A N 1.665 124.497 122.820 0.020 0.000 2.497 528 A HA 0.606 4.926 4.320 -0.000 0.000 0.280 528 A C -0.139 177.568 177.584 0.206 0.000 1.065 528 A CA -0.604 51.496 52.037 0.105 0.000 0.781 528 A CB 0.877 19.950 19.000 0.121 0.000 1.289 528 A HN 0.536 nan 8.150 nan 0.000 0.415 529 S N 1.612 117.410 115.700 0.163 0.000 2.506 529 S HA 0.455 4.925 4.470 -0.000 0.000 0.291 529 S C -0.441 174.315 174.600 0.260 0.000 1.230 529 S CA 0.130 58.439 58.200 0.181 0.000 1.107 529 S CB -0.420 62.838 63.200 0.097 0.000 0.942 529 S HN 1.303 nan 8.310 nan 0.000 0.502 530 F N 2.217 122.252 119.950 0.141 0.000 2.565 530 F HA 0.682 5.208 4.527 -0.000 0.000 0.313 530 F C -0.442 175.330 175.800 -0.047 0.000 1.091 530 F CA -0.379 57.603 58.000 -0.030 0.000 0.915 530 F CB 2.190 40.981 39.000 -0.348 0.000 1.208 530 F HN 0.605 nan 8.300 nan 0.000 0.453 531 T N 5.600 119.419 114.554 -1.225 0.000 2.909 531 T HA 0.489 4.839 4.350 -0.000 0.000 0.299 531 T C -2.437 171.518 174.700 -1.241 0.000 1.073 531 T CA -1.904 59.646 62.100 -0.916 0.000 0.999 531 T CB 2.029 70.757 68.868 -0.233 0.000 1.098 531 T HN 0.454 nan 8.240 nan 0.000 0.477 532 P HA 0.228 nan 4.420 nan 0.000 0.231 532 P C -0.317 176.606 177.300 -0.629 0.000 1.168 532 P CA 0.405 63.060 63.100 -0.742 0.000 0.779 532 P CB 0.030 31.173 31.700 -0.927 0.000 0.844 533 F N -0.126 119.733 119.950 -0.152 0.000 2.408 533 F HA 0.405 4.932 4.527 -0.000 0.000 0.325 533 F C 0.937 176.716 175.800 -0.035 0.000 1.082 533 F CA -0.937 57.029 58.000 -0.057 0.000 1.032 533 F CB 0.389 39.370 39.000 -0.031 0.000 1.259 533 F HN -0.333 nan 8.300 nan 0.000 0.503 534 D N -1.172 119.357 120.400 0.216 0.000 2.326 534 D HA 0.114 4.754 4.640 -0.000 0.000 0.251 534 D C 0.902 177.300 176.300 0.163 0.000 1.023 534 D CA -0.292 53.799 54.000 0.152 0.000 0.966 534 D CB 0.839 41.709 40.800 0.116 0.000 1.156 534 D HN 0.668 nan 8.370 nan 0.000 0.494 535 H N 0.812 119.920 119.070 0.064 0.000 2.437 535 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 535 H C -0.169 175.179 175.328 0.033 0.000 1.121 535 H CA 1.717 57.796 56.048 0.052 0.000 1.255 535 H CB 0.346 30.119 29.762 0.017 0.000 1.366 535 H HN 0.043 nan 8.280 nan 0.000 0.512 536 K N 0.074 120.390 120.400 -0.140 0.000 2.345 536 K HA 0.532 4.852 4.320 -0.000 0.000 0.255 536 K C -1.633 175.029 176.600 0.103 0.000 0.934 536 K CA -0.854 55.315 56.287 -0.196 0.000 0.801 536 K CB 2.817 34.962 32.500 -0.591 0.000 1.137 536 K HN -0.053 nan 8.250 nan 0.000 0.424 537 V N 2.932 123.043 119.914 0.329 0.000 2.888 537 V HA 0.397 4.517 4.120 -0.000 0.000 0.309 537 V C -0.867 175.405 176.094 0.296 0.000 1.114 537 V CA -0.935 61.550 62.300 0.308 0.000 0.940 537 V CB 2.326 34.273 31.823 0.207 0.000 1.021 537 V HN 0.456 nan 8.190 nan 0.000 0.426 538 V N 4.899 124.963 119.914 0.250 0.000 2.547 538 V HA 0.575 4.695 4.120 -0.000 0.000 0.299 538 V C -0.387 175.835 176.094 0.214 0.000 1.040 538 V CA -0.537 61.813 62.300 0.083 0.000 0.913 538 V CB 1.940 33.639 31.823 -0.207 0.000 0.992 538 V HN 0.656 nan 8.190 nan 0.000 0.449 539 I N 2.977 123.633 120.570 0.144 0.000 2.410 539 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 539 I C 0.537 176.809 176.117 0.258 0.000 1.009 539 I CA -0.381 61.040 61.300 0.200 0.000 1.111 539 I CB 1.546 39.601 38.000 0.091 0.000 1.262 539 I HN 0.800 nan 8.210 nan 0.000 0.443 540 H N 5.965 125.258 119.070 0.372 0.000 2.428 540 H HA 0.213 4.769 4.556 -0.000 0.000 0.323 540 H C 1.839 177.281 175.328 0.190 0.000 1.091 540 H CA 1.440 57.715 56.048 0.379 0.000 1.501 540 H CB 0.473 30.597 29.762 0.603 0.000 1.508 540 H HN 0.474 nan 8.280 nan 0.000 0.608 541 R N -1.301 119.445 120.500 0.409 0.000 1.981 541 R HA 0.216 4.556 4.340 -0.000 0.000 0.207 541 R C 1.778 178.142 176.300 0.107 0.000 1.375 541 R CA 0.986 57.203 56.100 0.195 0.000 1.068 541 R CB -0.311 30.178 30.300 0.314 0.000 0.890 541 R HN 0.527 nan 8.270 nan 0.000 0.481 542 G N -0.440 108.429 108.800 0.115 0.000 3.324 542 G HA2 0.250 4.210 3.960 -0.000 0.000 0.251 542 G HA3 0.250 4.210 3.960 -0.000 0.000 0.251 542 G C -0.621 174.312 174.900 0.055 0.000 1.072 542 G CA -0.227 44.912 45.100 0.066 0.000 0.787 542 G HN -0.025 nan 8.290 nan 0.000 0.537 543 L N 1.128 122.403 121.223 0.087 0.000 2.322 543 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 543 L C -0.120 176.698 176.870 -0.087 0.000 1.014 543 L CA -1.071 53.740 54.840 -0.049 0.000 0.815 543 L CB 2.214 44.230 42.059 -0.071 0.000 1.247 543 L HN -0.083 nan 8.230 nan 0.000 0.421 544 V N 2.226 122.012 119.914 -0.213 0.000 2.513 544 V HA 0.646 4.766 4.120 -0.000 0.000 0.299 544 V C -1.334 174.610 176.094 -0.250 0.000 1.035 544 V CA -0.337 61.927 62.300 -0.060 0.000 0.889 544 V CB 1.443 33.335 31.823 0.116 0.000 0.988 544 V HN 0.584 nan 8.190 nan 0.000 0.440 545 Y N 2.679 123.117 120.300 0.229 0.000 2.425 545 Y HA 0.478 5.028 4.550 -0.000 0.000 0.344 545 Y C 0.416 176.463 175.900 0.245 0.000 0.969 545 Y CA -0.786 57.452 58.100 0.230 0.000 1.052 545 Y CB 1.677 40.316 38.460 0.297 0.000 1.215 545 Y HN 0.675 nan 8.280 nan 0.000 0.451 546 N N 2.437 121.346 118.700 0.348 0.000 2.416 546 N HA 0.128 4.868 4.740 -0.000 0.000 0.265 546 N C -1.716 174.002 175.510 0.346 0.000 1.195 546 N CA 0.013 53.237 53.050 0.290 0.000 0.943 546 N CB 0.335 38.935 38.487 0.188 0.000 1.115 546 N HN 0.487 nan 8.380 nan 0.000 0.481 547 Y N 1.508 121.899 120.300 0.151 0.000 2.401 547 Y HA 0.161 4.711 4.550 -0.000 0.000 0.330 547 Y C -0.977 174.935 175.900 0.020 0.000 1.071 547 Y CA -1.203 56.955 58.100 0.097 0.000 1.049 547 Y CB 1.284 39.770 38.460 0.044 0.000 1.239 547 Y HN 0.374 nan 8.280 nan 0.000 0.437 548 D N 6.579 126.639 120.400 -0.567 0.000 3.032 548 D HA 0.099 4.739 4.640 -0.000 0.000 0.241 548 D C -0.255 175.695 176.300 -0.584 0.000 1.196 548 D CA 0.092 53.786 54.000 -0.510 0.000 0.927 548 D CB -1.025 39.581 40.800 -0.323 0.000 1.129 548 D HN 0.339 nan 8.370 nan 0.000 0.458 549 F N -0.017 119.735 119.950 -0.330 0.000 2.642 549 F HA 0.183 4.710 4.527 -0.000 0.000 0.371 549 F C -1.994 173.915 175.800 0.181 0.000 1.120 549 F CA -1.894 56.158 58.000 0.087 0.000 1.331 549 F CB -0.735 38.496 39.000 0.385 0.000 1.044 549 F HN 0.015 nan 8.300 nan 0.000 0.594 550 P HA 0.043 nan 4.420 nan 0.000 0.274 550 P C -0.511 177.046 177.300 0.428 0.000 1.237 550 P CA -0.238 63.031 63.100 0.282 0.000 0.793 550 P CB 0.695 32.528 31.700 0.222 0.000 0.977 551 E N 0.552 120.905 120.200 0.255 0.000 2.418 551 E HA -0.050 4.300 4.350 -0.000 0.000 0.261 551 E C -0.144 176.641 176.600 0.308 0.000 1.070 551 E CA -0.029 56.560 56.400 0.315 0.000 0.931 551 E CB -0.044 29.766 29.700 0.184 0.000 0.954 551 E HN 0.420 nan 8.360 nan 0.000 0.439 552 Y N 0.645 121.105 120.300 0.266 0.000 2.805 552 Y HA 0.091 4.641 4.550 -0.000 0.000 0.331 552 Y C 1.428 177.321 175.900 -0.012 0.000 1.241 552 Y CA 1.784 59.916 58.100 0.053 0.000 1.546 552 Y CB 0.089 38.630 38.460 0.134 0.000 1.248 552 Y HN 0.701 nan 8.280 nan 0.000 0.559 553 G N 2.898 111.309 108.800 -0.650 0.000 2.176 553 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.253 553 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.253 553 G C 0.101 174.874 174.900 -0.212 0.000 0.979 553 G CA 0.123 44.941 45.100 -0.470 0.000 0.641 553 G HN 1.277 nan 8.290 nan 0.000 0.530 557 P HA 0.196 nan 4.420 nan 0.000 0.286 557 P C 0.618 177.978 177.300 0.100 0.000 1.261 557 P CA 0.277 63.406 63.100 0.049 0.000 0.821 557 P CB 1.201 32.911 31.700 0.017 0.000 1.013 558 G N 0.852 109.737 108.800 0.141 0.000 2.353 558 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.258 558 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.258 558 G C 0.516 175.534 174.900 0.197 0.000 1.013 558 G CA 0.452 45.655 45.100 0.171 0.000 0.622 558 G HN 0.909 nan 8.290 nan 0.000 0.535 559 A N -0.215 122.725 122.820 0.201 0.000 2.257 559 A HA 0.710 5.030 4.320 -0.000 0.000 0.289 559 A C 0.189 177.978 177.584 0.342 0.000 1.095 559 A CA -0.032 52.173 52.037 0.279 0.000 0.836 559 A CB 0.411 19.565 19.000 0.257 0.000 1.111 559 A HN 1.374 nan 8.150 nan 0.000 0.497 560 F N 0.763 120.909 119.950 0.327 0.000 2.602 560 F HA 0.375 4.902 4.527 -0.000 0.000 0.367 560 F C 1.408 177.374 175.800 0.277 0.000 1.126 560 F CA 1.478 59.653 58.000 0.293 0.000 1.321 560 F CB 0.301 39.422 39.000 0.202 0.000 1.094 560 F HN 1.233 nan 8.300 nan 0.000 0.594 561 G N 4.303 112.767 108.800 -0.560 0.000 2.147 561 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.244 561 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.244 561 G C 0.709 175.526 174.900 -0.138 0.000 1.005 561 G CA 0.466 45.386 45.100 -0.299 0.000 0.713 561 G HN 0.910 nan 8.290 nan 0.000 0.515 562 D N -0.043 120.323 120.400 -0.058 0.000 2.133 562 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 562 D C 1.572 177.813 176.300 -0.098 0.000 0.997 562 D CA 1.617 55.607 54.000 -0.018 0.000 0.840 562 D CB -0.170 40.686 40.800 0.094 0.000 0.947 562 D HN 1.186 nan 8.370 nan 0.000 0.452 563 I N -2.683 117.830 120.570 -0.094 0.000 2.603 563 I HA 0.486 4.655 4.170 -0.000 0.000 0.300 563 I C -1.109 174.892 176.117 -0.194 0.000 1.017 563 I CA -0.922 60.300 61.300 -0.129 0.000 1.098 563 I CB 2.211 40.194 38.000 -0.028 0.000 1.279 563 I HN -0.200 nan 8.210 nan 0.000 0.437 564 Q N 4.122 123.790 119.800 -0.219 0.000 2.484 564 Q HA 0.891 5.231 4.340 -0.000 0.000 0.285 564 Q C -1.483 174.521 176.000 0.007 0.000 1.097 564 Q CA -1.316 54.355 55.803 -0.219 0.000 0.802 564 Q CB 2.667 31.048 28.738 -0.595 0.000 1.444 564 Q HN 0.974 nan 8.270 nan 0.000 0.429 565 A N -0.167 122.743 122.820 0.150 0.000 2.560 565 A HA 0.369 4.689 4.320 -0.000 0.000 0.300 565 A C 0.248 177.903 177.584 0.119 0.000 1.062 565 A CA -0.413 51.706 52.037 0.137 0.000 0.767 565 A CB 0.639 19.665 19.000 0.043 0.000 1.288 565 A HN 0.773 nan 8.150 nan 0.000 0.396 566 T N -0.785 113.797 114.554 0.046 0.000 2.881 566 T HA 0.199 4.548 4.350 -0.000 0.000 0.270 566 T C 0.992 175.666 174.700 -0.042 0.000 1.068 566 T CA 1.837 63.915 62.100 -0.035 0.000 1.131 566 T CB -0.131 68.672 68.868 -0.109 0.000 0.871 566 T HN 1.078 nan 8.240 nan 0.000 0.479 567 S N -1.279 114.397 115.700 -0.040 0.000 2.757 567 S HA 0.529 4.999 4.470 -0.000 0.000 0.285 567 S C -0.053 174.499 174.600 -0.080 0.000 1.196 567 S CA -0.750 57.406 58.200 -0.073 0.000 0.856 567 S CB 0.757 63.916 63.200 -0.069 0.000 1.212 567 S HN 0.055 nan 8.310 nan 0.000 0.516 568 L N 1.873 123.029 121.223 -0.112 0.000 2.395 568 L HA 0.077 4.417 4.340 -0.000 0.000 0.218 568 L C 2.051 178.895 176.870 -0.044 0.000 1.130 568 L CA 1.508 56.283 54.840 -0.109 0.000 0.826 568 L CB -2.131 39.841 42.059 -0.145 0.000 0.941 568 L HN 0.899 nan 8.230 nan 0.000 0.451 569 T N -2.069 112.465 114.554 -0.034 0.000 3.565 569 T HA 0.058 4.408 4.350 -0.000 0.000 0.248 569 T C 0.971 175.670 174.700 -0.001 0.000 1.033 569 T CA 0.389 62.483 62.100 -0.010 0.000 0.952 569 T CB -1.054 67.805 68.868 -0.014 0.000 1.072 569 T HN 0.421 nan 8.240 nan 0.000 0.609 570 S N 0.095 115.796 115.700 0.003 0.000 3.447 570 S HA -0.215 4.255 4.470 -0.000 0.000 0.371 570 S C -0.129 174.480 174.600 0.016 0.000 0.951 570 S CA 0.436 58.647 58.200 0.018 0.000 1.269 570 S CB -2.289 60.932 63.200 0.035 0.000 0.919 570 S HN 0.863 nan 8.310 nan 0.000 0.516 571 K N 1.656 122.060 120.400 0.007 0.000 2.111 571 K HA 0.303 4.623 4.320 -0.000 0.000 0.249 571 K C -0.198 176.418 176.600 0.026 0.000 1.157 571 K CA -0.148 56.142 56.287 0.004 0.000 1.048 571 K CB -0.408 32.082 32.500 -0.017 0.000 1.498 571 K HN 0.548 nan 8.250 nan 0.000 0.344 572 D N 1.646 122.068 120.400 0.036 0.000 3.187 572 D HA -0.133 4.506 4.640 -0.000 0.000 0.244 572 D C -0.836 175.526 176.300 0.103 0.000 1.114 572 D CA 0.511 54.550 54.000 0.064 0.000 0.920 572 D CB -0.874 39.970 40.800 0.074 0.000 0.970 572 D HN 0.305 nan 8.370 nan 0.000 0.418 573 L N -0.407 120.855 121.223 0.065 0.000 2.281 573 L HA 0.597 4.937 4.340 -0.000 0.000 0.285 573 L C 0.434 177.298 176.870 -0.011 0.000 1.074 573 L CA -0.707 54.160 54.840 0.046 0.000 0.817 573 L CB 0.205 42.285 42.059 0.035 0.000 1.168 573 L HN 0.304 nan 8.230 nan 0.000 0.434 574 I N 0.888 121.410 120.570 -0.080 0.000 2.382 574 I HA 0.967 5.137 4.170 -0.000 0.000 0.285 574 I C -0.104 175.886 176.117 -0.210 0.000 1.007 574 I CA -0.737 60.462 61.300 -0.168 0.000 1.142 574 I CB 1.461 39.289 38.000 -0.287 0.000 1.289 574 I HN 0.785 nan 8.210 nan 0.000 0.453 575 A N 4.187 126.904 122.820 -0.172 0.000 2.354 575 A HA 0.829 5.149 4.320 -0.000 0.000 0.321 575 A C -0.389 177.085 177.584 -0.182 0.000 1.125 575 A CA -0.707 51.219 52.037 -0.185 0.000 0.799 575 A CB 1.890 20.776 19.000 -0.189 0.000 1.293 575 A HN 0.738 nan 8.150 nan 0.000 0.452 576 S N 0.412 116.006 115.700 -0.177 0.000 2.652 576 S HA 0.449 4.919 4.470 -0.000 0.000 0.252 576 S C 0.040 174.552 174.600 -0.145 0.000 1.219 576 S CA 0.258 58.371 58.200 -0.145 0.000 1.151 576 S CB 0.136 63.271 63.200 -0.108 0.000 1.080 576 S HN 1.440 nan 8.310 nan 0.000 0.481 577 T N 0.003 114.441 114.554 -0.193 0.000 3.266 577 T HA 0.300 4.650 4.350 -0.000 0.000 0.278 577 T C -0.057 174.584 174.700 -0.098 0.000 1.010 577 T CA -0.232 61.743 62.100 -0.208 0.000 0.909 577 T CB -0.511 68.041 68.868 -0.526 0.000 1.122 577 T HN 0.482 nan 8.240 nan 0.000 0.536 578 D N 1.354 121.715 120.400 -0.064 0.000 2.720 578 D HA -0.137 4.503 4.640 -0.000 0.000 0.229 578 D C -0.324 175.973 176.300 -0.006 0.000 1.198 578 D CA 0.524 54.510 54.000 -0.024 0.000 0.639 578 D CB -1.477 39.328 40.800 0.008 0.000 1.003 578 D HN 0.689 nan 8.370 nan 0.000 0.411 579 I N 0.351 120.899 120.570 -0.036 0.000 2.588 579 I HA 0.121 4.291 4.170 -0.000 0.000 0.283 579 I C 0.982 177.112 176.117 0.022 0.000 1.119 579 I CA 0.230 61.532 61.300 0.003 0.000 1.419 579 I CB 0.728 38.677 38.000 -0.085 0.000 1.394 579 I HN -0.106 nan 8.210 nan 0.000 0.562 580 R N 6.407 126.961 120.500 0.091 0.000 2.468 580 R HA 0.443 4.783 4.340 -0.000 0.000 0.302 580 R C -1.295 175.091 176.300 0.145 0.000 1.041 580 R CA -0.911 55.242 56.100 0.089 0.000 0.899 580 R CB 1.405 31.748 30.300 0.073 0.000 1.167 580 R HN 0.392 nan 8.270 nan 0.000 0.483 581 L N 4.463 125.775 121.223 0.149 0.000 2.397 581 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 581 L C 0.204 177.234 176.870 0.266 0.000 1.148 581 L CA 0.092 55.071 54.840 0.232 0.000 0.825 581 L CB 0.245 42.463 42.059 0.265 0.000 1.117 581 L HN 0.538 nan 8.230 nan 0.000 0.456 582 L N 2.374 123.659 121.223 0.103 0.000 2.354 582 L HA 0.432 4.772 4.340 -0.000 0.000 0.269 582 L C 0.221 176.711 176.870 -0.635 0.000 1.005 582 L CA -1.018 53.738 54.840 -0.140 0.000 0.819 582 L CB 1.972 43.987 42.059 -0.073 0.000 1.311 582 L HN 0.515 nan 8.230 nan 0.000 0.423 583 K N 3.248 123.078 120.400 -0.951 0.000 2.419 583 K HA 0.137 4.457 4.320 -0.000 0.000 0.282 583 K C -2.258 174.039 176.600 -0.506 0.000 1.056 583 K CA -1.222 54.392 56.287 -1.121 0.000 1.035 583 K CB -0.177 31.919 32.500 -0.673 0.000 0.921 583 K HN 0.271 nan 8.250 nan 0.000 0.472 584 P HA 0.062 nan 4.420 nan 0.000 0.280 584 P C -0.643 176.577 177.300 -0.134 0.000 1.244 584 P CA -0.316 62.687 63.100 -0.161 0.000 0.784 584 P CB 1.244 32.903 31.700 -0.069 0.000 0.913 585 S N 1.340 117.023 115.700 -0.028 0.000 2.603 585 S HA 0.431 4.901 4.470 -0.000 0.000 0.268 585 S C 0.614 175.288 174.600 0.124 0.000 1.317 585 S CA -0.392 57.812 58.200 0.008 0.000 1.012 585 S CB 0.541 63.753 63.200 0.019 0.000 0.926 585 S HN 0.571 nan 8.310 nan 0.000 0.539 586 A N 1.743 124.650 122.820 0.145 0.000 3.094 586 A HA 0.378 4.698 4.320 -0.000 0.000 0.288 586 A C 0.827 178.537 177.584 0.209 0.000 1.519 586 A CA -0.533 51.696 52.037 0.320 0.000 1.227 586 A CB -0.614 18.569 19.000 0.306 0.000 1.175 586 A HN 0.858 nan 8.150 nan 0.000 0.568 587 K N -0.714 119.792 120.400 0.177 0.000 2.538 587 K HA 0.271 4.591 4.320 -0.000 0.000 0.215 587 K C -0.213 176.442 176.600 0.092 0.000 1.345 587 K CA -0.201 56.165 56.287 0.132 0.000 0.985 587 K CB 0.557 33.128 32.500 0.118 0.000 1.116 587 K HN 0.346 nan 8.250 nan 0.000 0.582 588 N N 0.235 118.984 118.700 0.081 0.000 2.591 588 N HA 0.186 4.926 4.740 -0.000 0.000 0.263 588 N C -1.587 173.959 175.510 0.060 0.000 1.308 588 N CA -0.644 52.417 53.050 0.018 0.000 0.837 588 N CB 2.624 41.158 38.487 0.078 0.000 1.548 588 N HN -0.136 nan 8.380 nan 0.000 0.493 589 V N 2.013 121.922 119.914 -0.009 0.000 2.276 589 V HA 0.129 4.249 4.120 -0.000 0.000 0.249 589 V C -0.589 175.627 176.094 0.204 0.000 1.160 589 V CA 0.067 62.422 62.300 0.092 0.000 1.042 589 V CB -1.155 30.656 31.823 -0.019 0.000 1.224 589 V HN 0.569 nan 8.190 nan 0.000 0.496 590 H N 2.684 121.834 119.070 0.134 0.000 2.744 590 H HA 0.524 5.080 4.556 -0.000 0.000 0.339 590 H C -0.850 174.546 175.328 0.114 0.000 1.004 590 H CA -0.490 55.623 56.048 0.109 0.000 1.257 590 H CB 1.933 31.750 29.762 0.091 0.000 1.552 590 H HN 0.353 nan 8.280 nan 0.000 0.522 591 V N 8.116 127.919 119.914 -0.184 0.000 2.368 591 V HA 0.485 4.605 4.120 -0.000 0.000 0.266 591 V C -2.483 173.571 176.094 -0.066 0.000 1.045 591 V CA -1.529 60.733 62.300 -0.064 0.000 0.899 591 V CB 0.587 32.407 31.823 -0.004 0.000 1.006 591 V HN 0.739 nan 8.190 nan 0.000 0.470 592 P HA 0.555 nan 4.420 nan 0.000 0.282 592 P C -1.696 175.720 177.300 0.194 0.000 1.259 592 P CA -0.237 62.906 63.100 0.071 0.000 0.826 592 P CB 0.998 32.722 31.700 0.039 0.000 1.064 593 Y N -2.855 117.436 120.300 -0.014 0.000 2.522 593 Y HA 0.528 5.078 4.550 -0.000 0.000 0.326 593 Y C -0.705 175.199 175.900 0.006 0.000 1.198 593 Y CA -1.026 57.072 58.100 -0.004 0.000 1.112 593 Y CB 0.006 38.458 38.460 -0.014 0.000 1.342 593 Y HN 0.563 nan 8.280 nan 0.000 0.460 594 T N 0.156 114.737 114.554 0.046 0.000 2.880 594 T HA 0.748 5.098 4.350 -0.000 0.000 0.279 594 T C -0.634 174.167 174.700 0.167 0.000 0.990 594 T CA -0.282 61.816 62.100 -0.003 0.000 0.938 594 T CB 2.268 71.144 68.868 0.012 0.000 1.206 594 T HN 1.034 nan 8.240 nan 0.000 0.573 595 Q N -1.226 118.646 119.800 0.120 0.000 2.702 595 Q HA 0.548 4.888 4.340 -0.000 0.000 0.289 595 Q C -1.551 174.523 176.000 0.124 0.000 0.923 595 Q CA -1.000 54.899 55.803 0.160 0.000 0.787 595 Q CB 1.610 30.513 28.738 0.275 0.000 1.476 595 Q HN 1.135 nan 8.270 nan 0.000 0.402 596 A N 0.990 123.882 122.820 0.120 0.000 2.280 596 A HA 0.684 5.004 4.320 -0.000 0.000 0.268 596 A C -0.265 177.438 177.584 0.198 0.000 1.111 596 A CA -0.061 52.051 52.037 0.126 0.000 0.814 596 A CB 0.501 19.561 19.000 0.100 0.000 1.093 596 A HN 0.675 nan 8.150 nan 0.000 0.498 597 S N -0.383 115.419 115.700 0.170 0.000 2.645 597 S HA 0.337 4.807 4.470 -0.000 0.000 0.266 597 S C 0.518 175.262 174.600 0.239 0.000 1.258 597 S CA -0.296 58.004 58.200 0.166 0.000 0.990 597 S CB 1.054 64.317 63.200 0.105 0.000 0.967 597 S HN 0.757 nan 8.310 nan 0.000 0.556 598 S N 0.996 116.785 115.700 0.148 0.000 2.498 598 S HA 0.274 4.744 4.470 -0.000 0.000 0.314 598 S C 1.592 176.323 174.600 0.218 0.000 1.141 598 S CA -0.409 57.879 58.200 0.146 0.000 1.087 598 S CB -0.827 62.304 63.200 -0.114 0.000 1.178 598 S HN 0.832 nan 8.310 nan 0.000 0.533 599 G N 4.664 113.635 108.800 0.285 0.000 2.550 599 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.222 599 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.222 599 G C 0.989 176.105 174.900 0.360 0.000 1.113 599 G CA 0.917 46.187 45.100 0.282 0.000 0.748 599 G HN 0.696 nan 8.290 nan 0.000 0.585 600 F N 1.229 121.265 119.950 0.144 0.000 2.009 600 F HA 0.193 4.720 4.527 -0.000 0.000 0.293 600 F C 1.680 177.646 175.800 0.277 0.000 1.156 600 F CA 0.469 58.584 58.000 0.192 0.000 1.168 600 F CB -0.919 38.145 39.000 0.107 0.000 0.981 600 F HN 0.195 nan 8.300 nan 0.000 0.475 604 K N 0.989 121.231 120.400 -0.263 0.000 1.987 604 K HA -0.260 4.060 4.320 -0.000 0.000 0.216 604 K C 1.291 177.534 176.600 -0.595 0.000 1.051 604 K CA 2.094 58.005 56.287 -0.628 0.000 0.942 604 K CB -0.721 31.472 32.500 -0.511 0.000 0.722 604 K HN 0.106 nan 8.250 nan 0.000 0.444 605 N N 0.911 119.389 118.700 -0.371 0.000 2.651 605 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 605 N C 0.556 175.883 175.510 -0.305 0.000 1.149 605 N CA 0.884 53.758 53.050 -0.293 0.000 0.933 605 N CB 0.021 38.393 38.487 -0.192 0.000 0.974 605 N HN 0.118 nan 8.380 nan 0.000 0.448 606 N N -1.141 117.298 118.700 -0.435 0.000 2.142 606 N HA 0.050 4.790 4.740 -0.000 0.000 0.233 606 N C -1.256 173.879 175.510 -0.626 0.000 1.335 606 N CA -0.053 52.765 53.050 -0.387 0.000 0.837 606 N CB 0.292 38.650 38.487 -0.214 0.000 1.238 606 N HN 0.142 nan 8.380 nan 0.000 0.501 607 S N -0.851 114.188 115.700 -1.101 0.000 2.560 607 S HA 0.480 4.950 4.470 -0.000 0.000 0.284 607 S C 1.125 175.366 174.600 -0.598 0.000 1.327 607 S CA -0.140 57.243 58.200 -1.361 0.000 1.055 607 S CB 1.056 63.023 63.200 -2.056 0.000 0.868 607 S HN 0.236 nan 8.310 nan 0.000 0.506 608 G N 1.832 110.444 108.800 -0.313 0.000 2.525 608 G HA2 0.313 4.273 3.960 -0.000 0.000 0.276 608 G HA3 0.313 4.273 3.960 -0.000 0.000 0.276 608 G C -0.099 174.868 174.900 0.112 0.000 1.388 608 G CA -0.941 44.144 45.100 -0.026 0.000 1.050 608 G HN 0.701 nan 8.290 nan 0.000 0.520 609 R N 1.203 121.774 120.500 0.118 0.000 2.347 609 R HA 0.195 4.535 4.340 -0.000 0.000 0.304 609 R C -1.886 174.495 176.300 0.135 0.000 1.072 609 R CA -1.412 54.756 56.100 0.114 0.000 0.980 609 R CB 0.681 31.009 30.300 0.047 0.000 0.986 609 R HN 0.332 nan 8.270 nan 0.000 0.448 610 P HA -0.121 nan 4.420 nan 0.000 0.270 610 P C 0.954 178.173 177.300 -0.136 0.000 1.216 610 P CA -0.026 62.909 63.100 -0.274 0.000 0.788 610 P CB 0.756 32.266 31.700 -0.318 0.000 0.883 611 L N 0.587 121.708 121.223 -0.170 0.000 2.141 611 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 611 L C 2.553 179.365 176.870 -0.096 0.000 1.094 611 L CA 1.256 56.037 54.840 -0.098 0.000 0.763 611 L CB -0.547 41.455 42.059 -0.095 0.000 0.908 611 L HN 0.398 nan 8.230 nan 0.000 0.437 612 Q N -0.232 119.511 119.800 -0.095 0.000 2.376 612 Q HA -0.244 4.096 4.340 -0.000 0.000 0.211 612 Q C 0.834 176.800 176.000 -0.056 0.000 0.986 612 Q CA 1.403 57.169 55.803 -0.062 0.000 0.886 612 Q CB -0.279 28.428 28.738 -0.051 0.000 0.927 612 Q HN 0.658 nan 8.270 nan 0.000 0.457 613 E N 0.236 120.399 120.200 -0.061 0.000 2.562 613 E HA 0.034 4.384 4.350 -0.000 0.000 0.214 613 E C 1.039 177.608 176.600 -0.052 0.000 0.979 613 E CA 0.761 57.130 56.400 -0.052 0.000 1.002 613 E CB 0.849 30.523 29.700 -0.044 0.000 1.048 613 E HN 0.476 nan 8.360 nan 0.000 0.488 614 T N -2.629 111.894 114.554 -0.053 0.000 2.986 614 T HA 0.342 4.692 4.350 -0.000 0.000 0.264 614 T C 0.932 175.595 174.700 -0.061 0.000 0.964 614 T CA 0.020 62.091 62.100 -0.049 0.000 0.895 614 T CB 0.362 69.215 68.868 -0.024 0.000 1.163 614 T HN 0.062 nan 8.240 nan 0.000 0.517 615 A N 3.323 126.103 122.820 -0.067 0.000 2.573 615 A HA 0.373 4.693 4.320 -0.000 0.000 0.250 615 A C -1.178 176.383 177.584 -0.039 0.000 1.049 615 A CA -0.735 51.266 52.037 -0.060 0.000 0.767 615 A CB -0.082 18.877 19.000 -0.069 0.000 0.965 615 A HN 0.299 nan 8.150 nan 0.000 0.514 616 P HA 0.033 nan 4.420 nan 0.000 0.239 616 P C 0.006 176.995 177.300 -0.519 0.000 1.184 616 P CA 1.220 64.201 63.100 -0.200 0.000 0.760 616 P CB -0.019 31.643 31.700 -0.063 0.000 0.884 617 F N -2.075 117.828 119.950 -0.079 0.000 2.856 617 F HA 0.369 4.896 4.527 -0.000 0.000 0.333 617 F C 1.314 177.094 175.800 -0.034 0.000 1.200 617 F CA -0.205 57.716 58.000 -0.132 0.000 1.128 617 F CB 0.489 39.308 39.000 -0.302 0.000 1.172 617 F HN -0.080 nan 8.300 nan 0.000 0.511 618 G N 0.688 109.536 108.800 0.081 0.000 2.160 618 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 618 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 618 G C 0.204 175.159 174.900 0.093 0.000 1.008 618 G CA 0.007 45.147 45.100 0.067 0.000 0.724 618 G HN 0.364 nan 8.290 nan 0.000 0.514 619 c N 0.201 118.867 118.600 0.109 0.000 2.676 619 c HA 0.421 4.991 4.570 -0.000 0.000 0.416 619 c C 1.180 175.301 174.090 0.051 0.000 1.299 619 c CA 0.018 56.407 56.329 0.101 0.000 2.048 619 c CB 0.616 43.186 42.510 0.100 0.000 2.713 619 c HN 0.489 nan 8.230 nan 0.000 0.624 620 K N 2.506 122.941 120.400 0.059 0.000 2.526 620 K HA 0.272 4.592 4.320 -0.000 0.000 0.214 620 K C -0.679 175.953 176.600 0.053 0.000 1.088 620 K CA -0.438 55.874 56.287 0.042 0.000 1.058 620 K CB 0.115 32.640 32.500 0.042 0.000 1.653 620 K HN 0.465 nan 8.250 nan 0.000 0.521 621 I N 2.434 123.031 120.570 0.045 0.000 3.089 621 I HA -0.224 3.946 4.170 -0.000 0.000 0.321 621 I C 0.541 176.711 176.117 0.088 0.000 1.222 621 I CA 0.950 62.304 61.300 0.089 0.000 1.452 621 I CB -0.059 37.971 38.000 0.050 0.000 1.321 621 I HN 0.489 nan 8.210 nan 0.000 0.539 622 A N 6.041 128.931 122.820 0.117 0.000 2.401 622 A HA 0.869 5.189 4.320 -0.000 0.000 0.310 622 A C -1.059 176.567 177.584 0.071 0.000 1.075 622 A CA -0.563 51.520 52.037 0.076 0.000 0.746 622 A CB 1.800 20.838 19.000 0.063 0.000 1.277 622 A HN 0.355 nan 8.150 nan 0.000 0.425 623 V N 2.872 122.814 119.914 0.047 0.000 2.398 623 V HA 0.425 4.545 4.120 -0.000 0.000 0.282 623 V C -0.157 175.951 176.094 0.023 0.000 1.014 623 V CA -0.297 62.024 62.300 0.035 0.000 0.838 623 V CB 0.840 32.687 31.823 0.040 0.000 1.018 623 V HN 1.025 nan 8.190 nan 0.000 0.432 624 N N 3.499 122.208 118.700 0.015 0.000 2.584 624 N HA 0.219 4.959 4.740 -0.000 0.000 0.318 624 N C -2.441 173.068 175.510 -0.001 0.000 0.669 624 N CA 0.204 53.259 53.050 0.008 0.000 1.248 624 N CB 0.002 38.495 38.487 0.011 0.000 1.659 624 N HN 0.452 nan 8.380 nan 0.000 1.460 625 P HA 0.149 nan 4.420 nan 0.000 0.271 625 P C -0.554 176.737 177.300 -0.015 0.000 1.226 625 P CA -0.141 62.954 63.100 -0.007 0.000 0.765 625 P CB 0.564 32.267 31.700 0.006 0.000 0.835 626 L N 5.547 126.735 121.223 -0.058 0.000 2.360 626 L HA 0.301 4.641 4.340 -0.000 0.000 0.276 626 L C 0.401 177.217 176.870 -0.091 0.000 1.121 626 L CA 0.312 55.089 54.840 -0.106 0.000 0.845 626 L CB -0.246 41.669 42.059 -0.241 0.000 1.143 626 L HN 0.658 nan 8.230 nan 0.000 0.452 627 R N 3.929 124.456 120.500 0.046 0.000 2.692 627 R HA 0.716 5.056 4.340 -0.000 0.000 0.269 627 R C -1.668 174.814 176.300 0.304 0.000 1.030 627 R CA -0.920 55.263 56.100 0.138 0.000 0.882 627 R CB 1.366 31.714 30.300 0.080 0.000 1.250 627 R HN 0.489 nan 8.270 nan 0.000 0.465 628 A N 2.012 125.002 122.820 0.284 0.000 2.786 628 A HA 0.430 4.750 4.320 -0.000 0.000 0.346 628 A C -0.309 177.367 177.584 0.154 0.000 1.265 628 A CA -0.691 51.480 52.037 0.224 0.000 0.858 628 A CB 0.648 19.773 19.000 0.209 0.000 1.118 628 A HN 0.397 nan 8.150 nan 0.000 0.482 629 V N 2.609 122.594 119.914 0.118 0.000 2.599 629 V HA 0.070 4.190 4.120 -0.000 0.000 0.300 629 V C 0.452 176.603 176.094 0.095 0.000 1.034 629 V CA 0.498 62.853 62.300 0.091 0.000 1.115 629 V CB 0.079 31.944 31.823 0.069 0.000 0.934 629 V HN 0.941 nan 8.190 nan 0.000 0.485 630 D N 1.693 122.147 120.400 0.090 0.000 2.772 630 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 630 D C 0.490 176.863 176.300 0.121 0.000 1.143 630 D CA 0.600 54.653 54.000 0.088 0.000 0.700 630 D CB -1.263 39.580 40.800 0.072 0.000 1.076 630 D HN 0.658 nan 8.370 nan 0.000 0.430 631 c N 0.149 118.851 118.600 0.170 0.000 2.758 631 c HA 0.331 4.901 4.570 -0.000 0.000 0.371 631 c C 1.315 175.537 174.090 0.219 0.000 1.342 631 c CA -0.104 56.370 56.329 0.242 0.000 2.257 631 c CB 0.815 43.549 42.510 0.373 0.000 2.621 631 c HN 0.368 nan 8.230 nan 0.000 0.730 632 S N 0.796 116.649 115.700 0.256 0.000 2.721 632 S HA 0.615 5.085 4.470 -0.000 0.000 0.264 632 S C -1.095 173.560 174.600 0.093 0.000 1.161 632 S CA -0.435 57.853 58.200 0.147 0.000 1.113 632 S CB 0.451 63.732 63.200 0.134 0.000 1.079 632 S HN 0.736 nan 8.310 nan 0.000 0.479 633 Y N -0.714 119.381 120.300 -0.342 0.000 2.604 633 Y HA 0.707 5.257 4.550 -0.000 0.000 0.331 633 Y C 0.126 175.845 175.900 -0.301 0.000 1.158 633 Y CA -0.556 57.236 58.100 -0.515 0.000 1.056 633 Y CB 0.222 37.924 38.460 -1.263 0.000 1.330 633 Y HN 0.889 nan 8.280 nan 0.000 0.457 634 G N 2.150 110.810 108.800 -0.233 0.000 2.907 634 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.242 634 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.242 634 G C -1.390 173.365 174.900 -0.241 0.000 1.448 634 G CA -0.041 44.926 45.100 -0.222 0.000 0.911 634 G HN 0.967 nan 8.290 nan 0.000 0.553 635 N N -1.116 117.470 118.700 -0.190 0.000 2.384 635 N HA 0.683 5.423 4.740 -0.000 0.000 0.301 635 N C -0.030 175.363 175.510 -0.196 0.000 1.133 635 N CA -0.615 52.321 53.050 -0.190 0.000 0.853 635 N CB 1.427 39.822 38.487 -0.152 0.000 1.241 635 N HN 0.594 nan 8.380 nan 0.000 0.502 636 I N 1.883 122.329 120.570 -0.207 0.000 2.330 636 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 636 I C -2.244 173.771 176.117 -0.169 0.000 1.001 636 I CA -2.109 59.081 61.300 -0.183 0.000 1.193 636 I CB 1.632 39.521 38.000 -0.186 0.000 1.345 636 I HN 0.207 nan 8.210 nan 0.000 0.461 637 P HA 0.327 nan 4.420 nan 0.000 0.271 637 P C -0.730 176.495 177.300 -0.125 0.000 1.216 637 P CA 0.072 63.096 63.100 -0.127 0.000 0.776 637 P CB 0.713 32.353 31.700 -0.100 0.000 0.881 638 I N 1.102 121.593 120.570 -0.131 0.000 2.610 638 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 638 I C -0.522 175.524 176.117 -0.119 0.000 1.163 638 I CA -0.482 60.747 61.300 -0.118 0.000 1.044 638 I CB 2.222 40.151 38.000 -0.118 0.000 1.251 638 I HN 0.109 nan 8.210 nan 0.000 0.424 639 S N 6.700 122.337 115.700 -0.105 0.000 2.433 639 S HA 0.653 5.123 4.470 -0.000 0.000 0.310 639 S C -0.348 174.200 174.600 -0.086 0.000 1.097 639 S CA -0.495 57.640 58.200 -0.108 0.000 1.103 639 S CB 1.095 64.234 63.200 -0.102 0.000 0.992 639 S HN 0.334 nan 8.310 nan 0.000 0.469 640 I N 2.245 122.774 120.570 -0.068 0.000 2.433 640 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 640 I C -0.620 175.468 176.117 -0.048 0.000 1.001 640 I CA -0.664 60.602 61.300 -0.056 0.000 1.119 640 I CB 1.801 39.781 38.000 -0.034 0.000 1.289 640 I HN 0.439 nan 8.210 nan 0.000 0.438 641 D N 6.754 127.122 120.400 -0.053 0.000 2.485 641 D HA 0.421 5.061 4.640 -0.000 0.000 0.221 641 D C -0.527 175.783 176.300 0.017 0.000 1.112 641 D CA -0.313 53.677 54.000 -0.018 0.000 0.911 641 D CB 0.406 41.194 40.800 -0.020 0.000 1.019 641 D HN 0.218 nan 8.370 nan 0.000 0.516 642 I N 4.182 124.817 120.570 0.108 0.000 2.416 642 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 642 I C -1.944 174.396 176.117 0.371 0.000 1.051 642 I CA -2.049 59.358 61.300 0.179 0.000 1.375 642 I CB 0.737 38.912 38.000 0.291 0.000 1.407 642 I HN 0.218 nan 8.210 nan 0.000 0.516 643 P HA 0.035 nan 4.420 nan 0.000 0.262 643 P C 0.372 177.930 177.300 0.431 0.000 1.199 643 P CA 0.091 63.359 63.100 0.281 0.000 0.763 643 P CB 0.362 32.198 31.700 0.227 0.000 0.790 644 N N 3.274 122.175 118.700 0.335 0.000 2.247 644 N HA -0.198 4.542 4.740 -0.000 0.000 0.189 644 N C 1.476 177.219 175.510 0.387 0.000 1.009 644 N CA 1.379 54.623 53.050 0.323 0.000 0.872 644 N CB -0.333 38.185 38.487 0.052 0.000 0.980 644 N HN 0.420 nan 8.380 nan 0.000 0.436 645 A N -0.117 122.848 122.820 0.241 0.000 2.259 645 A HA 0.168 4.487 4.320 -0.000 0.000 0.212 645 A C 1.719 179.369 177.584 0.111 0.000 1.178 645 A CA 1.372 53.502 52.037 0.155 0.000 0.734 645 A CB -0.147 18.916 19.000 0.105 0.000 0.774 645 A HN 0.303 nan 8.150 nan 0.000 0.481 646 A N -1.668 121.218 122.820 0.109 0.000 2.551 646 A HA 0.566 4.886 4.320 -0.000 0.000 0.252 646 A C -0.012 177.474 177.584 -0.164 0.000 1.199 646 A CA -0.455 51.532 52.037 -0.084 0.000 0.972 646 A CB 0.170 19.039 19.000 -0.218 0.000 1.153 646 A HN 0.262 nan 8.150 nan 0.000 0.559 647 F N 0.739 120.705 119.950 0.027 0.000 2.410 647 F HA 0.482 5.009 4.527 -0.000 0.000 0.348 647 F C 0.333 176.215 175.800 0.137 0.000 1.106 647 F CA -0.328 57.694 58.000 0.036 0.000 1.163 647 F CB 0.930 39.859 39.000 -0.120 0.000 1.129 647 F HN -0.006 nan 8.300 nan 0.000 0.516 648 I N 4.363 125.104 120.570 0.284 0.000 2.321 648 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 648 I C -0.463 175.806 176.117 0.253 0.000 0.998 648 I CA -0.945 60.484 61.300 0.214 0.000 1.227 648 I CB 1.233 39.290 38.000 0.094 0.000 1.368 648 I HN 0.549 nan 8.210 nan 0.000 0.466 649 R N 3.687 124.262 120.500 0.124 0.000 2.198 649 R HA 0.345 4.685 4.340 -0.000 0.000 0.339 649 R C 0.246 176.480 176.300 -0.110 0.000 1.020 649 R CA -0.651 55.353 56.100 -0.160 0.000 0.864 649 R CB 0.089 30.010 30.300 -0.632 0.000 1.105 649 R HN 0.568 nan 8.270 nan 0.000 0.463 650 T N 1.400 115.910 114.554 -0.072 0.000 3.183 650 T HA -0.215 4.135 4.350 -0.000 0.000 0.399 650 T C 0.538 175.214 174.700 -0.039 0.000 0.771 650 T CA 1.658 63.729 62.100 -0.049 0.000 2.371 650 T CB -0.927 67.902 68.868 -0.066 0.000 1.595 650 T HN 0.731 nan 8.240 nan 0.000 0.553 651 S N -0.391 115.296 115.700 -0.021 0.000 2.593 651 S HA 0.161 4.631 4.470 -0.000 0.000 0.236 651 S C 0.206 174.805 174.600 -0.003 0.000 0.991 651 S CA -0.485 57.706 58.200 -0.015 0.000 0.963 651 S CB 0.352 63.544 63.200 -0.012 0.000 0.865 651 S HN 0.441 nan 8.310 nan 0.000 0.488 652 D N 1.942 122.341 120.400 -0.000 0.000 2.344 652 D HA 0.392 5.032 4.640 -0.000 0.000 0.253 652 D C 1.043 177.345 176.300 0.003 0.000 1.255 652 D CA -0.013 53.989 54.000 0.004 0.000 0.894 652 D CB 1.258 42.060 40.800 0.003 0.000 1.067 652 D HN 0.238 nan 8.370 nan 0.000 0.492 653 A N 6.186 129.010 122.820 0.007 0.000 1.908 653 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 653 A C -1.173 176.418 177.584 0.012 0.000 1.181 653 A CA 0.525 52.566 52.037 0.007 0.000 0.627 653 A CB -1.348 17.658 19.000 0.009 0.000 0.818 653 A HN 0.487 nan 8.150 nan 0.000 0.445 654 P HA 0.085 nan 4.420 nan 0.000 0.262 654 P C -0.428 176.884 177.300 0.020 0.000 1.199 654 P CA 0.226 63.342 63.100 0.027 0.000 0.763 654 P CB 0.386 32.109 31.700 0.038 0.000 0.790 655 L N 4.902 126.138 121.223 0.022 0.000 2.416 655 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 655 L C 0.296 177.185 176.870 0.031 0.000 1.161 655 L CA -0.143 54.708 54.840 0.019 0.000 0.845 655 L CB 1.224 43.294 42.059 0.017 0.000 1.119 655 L HN 0.167 nan 8.230 nan 0.000 0.464 656 V N 3.273 123.198 119.914 0.018 0.000 2.495 656 V HA 0.657 4.777 4.120 -0.000 0.000 0.298 656 V C -0.048 176.062 176.094 0.027 0.000 1.031 656 V CA -0.521 61.792 62.300 0.021 0.000 0.871 656 V CB 1.855 33.655 31.823 -0.039 0.000 0.988 656 V HN 0.955 nan 8.190 nan 0.000 0.432 657 S N 1.404 117.142 115.700 0.063 0.000 2.550 657 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 657 S C -0.133 174.516 174.600 0.081 0.000 1.145 657 S CA -0.005 58.228 58.200 0.054 0.000 0.852 657 S CB 1.825 65.050 63.200 0.043 0.000 1.119 657 S HN 2.260 nan 8.310 nan 0.000 0.465 658 T N -1.452 113.135 114.554 0.056 0.000 3.860 658 T HA -0.146 4.204 4.350 -0.000 0.000 0.378 658 T C -0.116 174.636 174.700 0.088 0.000 0.761 658 T CA 0.281 62.415 62.100 0.058 0.000 2.004 658 T CB -2.924 65.974 68.868 0.050 0.000 1.778 658 T HN 1.491 nan 8.240 nan 0.000 0.801 659 V N 1.659 121.616 119.914 0.073 0.000 2.607 659 V HA 0.690 4.810 4.120 -0.000 0.000 0.289 659 V C 0.728 176.854 176.094 0.054 0.000 1.053 659 V CA -0.376 61.977 62.300 0.088 0.000 0.996 659 V CB 1.652 33.496 31.823 0.034 0.000 0.995 659 V HN 0.721 nan 8.190 nan 0.000 0.476 660 K N 1.790 122.228 120.400 0.063 0.000 2.482 660 K HA 0.660 4.980 4.320 -0.000 0.000 0.257 660 K C -1.592 175.022 176.600 0.023 0.000 0.969 660 K CA -0.548 55.755 56.287 0.026 0.000 0.842 660 K CB 2.360 34.872 32.500 0.021 0.000 1.359 660 K HN 0.697 nan 8.250 nan 0.000 0.441 661 c N 1.513 120.106 118.600 -0.012 0.000 2.369 661 c HA 0.465 5.035 4.570 -0.000 0.000 0.322 661 c C -1.114 172.961 174.090 -0.025 0.000 1.258 661 c CA -0.213 56.102 56.329 -0.024 0.000 1.487 661 c CB 0.202 42.663 42.510 -0.080 0.000 2.165 661 c HN 0.757 nan 8.230 nan 0.000 0.483 662 E N 3.572 123.775 120.200 0.005 0.000 2.234 662 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 662 E C -1.304 175.329 176.600 0.054 0.000 0.877 662 E CA -0.557 55.853 56.400 0.018 0.000 0.758 662 E CB 2.277 31.992 29.700 0.024 0.000 1.170 662 E HN 0.498 nan 8.360 nan 0.000 0.415 663 V N 3.097 123.053 119.914 0.071 0.000 2.350 663 V HA 0.035 4.155 4.120 -0.000 0.000 0.276 663 V C 1.151 177.323 176.094 0.129 0.000 1.028 663 V CA 0.003 62.396 62.300 0.154 0.000 0.860 663 V CB 1.107 33.057 31.823 0.212 0.000 0.990 663 V HN 0.880 nan 8.190 nan 0.000 0.453 664 S N 4.103 119.879 115.700 0.127 0.000 2.317 664 S HA 0.126 4.596 4.470 -0.000 0.000 0.212 664 S C 0.492 175.146 174.600 0.090 0.000 1.030 664 S CA 0.245 58.498 58.200 0.088 0.000 0.970 664 S CB 0.060 63.301 63.200 0.068 0.000 0.928 664 S HN 0.745 nan 8.310 nan 0.000 0.451 665 E N -1.034 119.223 120.200 0.094 0.000 2.378 665 E HA 0.673 5.023 4.350 -0.000 0.000 0.265 665 E C -1.678 174.965 176.600 0.072 0.000 0.932 665 E CA -0.932 55.512 56.400 0.074 0.000 0.795 665 E CB 2.307 32.035 29.700 0.046 0.000 1.296 665 E HN 0.432 nan 8.360 nan 0.000 0.438 666 c N 0.981 119.618 118.600 0.061 0.000 3.181 666 c HA 0.578 5.148 4.570 -0.000 0.000 0.362 666 c C -1.314 172.807 174.090 0.052 0.000 1.125 666 c CA -0.217 56.138 56.329 0.044 0.000 1.265 666 c CB 0.884 43.499 42.510 0.176 0.000 1.632 666 c HN 0.860 nan 8.230 nan 0.000 0.525 667 T N 1.827 116.386 114.554 0.007 0.000 2.876 667 T HA 0.676 5.026 4.350 -0.000 0.000 0.289 667 T C -0.845 173.876 174.700 0.035 0.000 1.014 667 T CA -0.474 61.633 62.100 0.010 0.000 0.986 667 T CB 1.244 70.061 68.868 -0.085 0.000 1.021 667 T HN 1.183 nan 8.240 nan 0.000 0.458 668 Y N 1.825 122.138 120.300 0.020 0.000 2.336 668 Y HA 0.486 5.036 4.550 -0.000 0.000 0.335 668 Y C 0.831 176.737 175.900 0.011 0.000 1.046 668 Y CA -0.250 57.868 58.100 0.031 0.000 1.198 668 Y CB 0.528 39.017 38.460 0.048 0.000 1.182 668 Y HN 1.350 nan 8.280 nan 0.000 0.502 669 S N 0.965 116.689 115.700 0.039 0.000 3.706 669 S HA -0.164 4.306 4.470 -0.000 0.000 0.363 669 S C -0.199 174.310 174.600 -0.151 0.000 0.999 669 S CA 0.147 58.325 58.200 -0.037 0.000 1.143 669 S CB -2.240 60.988 63.200 0.046 0.000 0.902 669 S HN 1.804 nan 8.310 nan 0.000 0.476 670 A N 0.229 122.944 122.820 -0.174 0.000 2.312 670 A HA 0.806 5.126 4.320 -0.000 0.000 0.310 670 A C 0.910 178.339 177.584 -0.258 0.000 1.139 670 A CA -0.084 51.832 52.037 -0.201 0.000 0.886 670 A CB 0.375 19.264 19.000 -0.185 0.000 1.350 670 A HN 0.265 nan 8.150 nan 0.000 0.479 671 D N -0.724 119.510 120.400 -0.277 0.000 2.077 671 D HA -0.010 4.630 4.640 -0.000 0.000 0.193 671 D C -0.388 175.424 176.300 -0.813 0.000 0.989 671 D CA 2.253 55.969 54.000 -0.472 0.000 0.831 671 D CB -0.138 40.502 40.800 -0.267 0.000 0.979 671 D HN 0.347 nan 8.370 nan 0.000 0.449 672 F N -1.255 118.625 119.950 -0.117 0.000 2.766 672 F HA 0.384 4.911 4.527 -0.000 0.000 0.355 672 F C 1.055 176.751 175.800 -0.173 0.000 1.434 672 F CA -0.576 57.341 58.000 -0.138 0.000 1.139 672 F CB 1.387 40.313 39.000 -0.122 0.000 1.816 672 F HN -0.095 nan 8.300 nan 0.000 0.600 673 G N 0.056 108.801 108.800 -0.093 0.000 2.939 673 G HA2 0.305 4.265 3.960 -0.000 0.000 0.210 673 G HA3 0.305 4.265 3.960 -0.000 0.000 0.210 673 G C 0.899 175.656 174.900 -0.239 0.000 1.160 673 G CA 0.347 45.373 45.100 -0.122 0.000 0.770 673 G HN 0.635 nan 8.290 nan 0.000 0.543 677 T N -0.621 113.984 114.554 0.084 0.000 2.893 677 T HA 0.762 5.112 4.350 -0.000 0.000 0.291 677 T C -0.828 173.914 174.700 0.070 0.000 1.028 677 T CA -0.633 61.505 62.100 0.062 0.000 0.995 677 T CB 1.253 70.149 68.868 0.046 0.000 1.051 677 T HN 0.780 nan 8.240 nan 0.000 0.470 678 L N 2.367 123.649 121.223 0.099 0.000 2.345 678 L HA 0.423 4.763 4.340 -0.000 0.000 0.274 678 L C 0.199 177.211 176.870 0.236 0.000 0.999 678 L CA -0.766 54.157 54.840 0.138 0.000 0.849 678 L CB 1.708 43.839 42.059 0.121 0.000 1.220 678 L HN 0.661 nan 8.230 nan 0.000 0.422 679 Q N 2.979 122.870 119.800 0.151 0.000 2.260 679 Q HA 0.587 4.927 4.340 -0.000 0.000 0.242 679 Q C -1.206 174.911 176.000 0.194 0.000 0.932 679 Q CA -0.294 55.556 55.803 0.078 0.000 0.891 679 Q CB 1.875 30.614 28.738 0.002 0.000 1.222 679 Q HN 0.539 nan 8.270 nan 0.000 0.453 680 Y N -3.143 117.159 120.300 0.002 0.000 2.965 680 Y HA 0.637 5.187 4.550 -0.000 0.000 0.341 680 Y C -1.795 174.106 175.900 0.003 0.000 1.443 680 Y CA -1.294 56.808 58.100 0.003 0.000 1.101 680 Y CB 0.682 39.145 38.460 0.005 0.000 1.969 680 Y HN 0.252 nan 8.280 nan 0.000 0.419 681 V N 2.122 122.182 119.914 0.244 0.000 2.612 681 V HA 0.653 4.773 4.120 -0.000 0.000 0.301 681 V C -0.958 175.283 176.094 0.246 0.000 1.059 681 V CA -0.181 62.192 62.300 0.122 0.000 0.886 681 V CB 1.548 33.402 31.823 0.051 0.000 1.007 681 V HN 1.038 nan 8.190 nan 0.000 0.426 682 S N 1.368 117.204 115.700 0.226 0.000 2.513 682 S HA 0.539 5.009 4.470 -0.000 0.000 0.299 682 S C 0.158 174.817 174.600 0.098 0.000 1.087 682 S CA -0.718 57.595 58.200 0.188 0.000 1.012 682 S CB 2.183 65.541 63.200 0.263 0.000 1.044 682 S HN 0.541 nan 8.310 nan 0.000 0.485 683 D N 1.435 121.876 120.400 0.068 0.000 2.097 683 D HA 0.083 4.723 4.640 -0.000 0.000 0.195 683 D C 1.057 177.381 176.300 0.040 0.000 0.989 683 D CA 1.500 55.525 54.000 0.043 0.000 0.827 683 D CB 0.110 40.928 40.800 0.030 0.000 0.966 683 D HN 0.581 nan 8.370 nan 0.000 0.456 684 R N -0.898 119.630 120.500 0.047 0.000 3.270 684 R HA 0.466 4.806 4.340 -0.000 0.000 0.252 684 R C -0.434 175.899 176.300 0.056 0.000 1.331 684 R CA -0.759 55.367 56.100 0.042 0.000 1.028 684 R CB 1.164 31.482 30.300 0.029 0.000 1.450 684 R HN -0.136 nan 8.270 nan 0.000 0.471 685 E N -0.516 119.713 120.200 0.048 0.000 2.222 685 E HA 0.562 4.912 4.350 -0.000 0.000 0.272 685 E C -0.490 176.140 176.600 0.050 0.000 0.982 685 E CA -0.581 55.853 56.400 0.058 0.000 0.842 685 E CB 2.013 31.743 29.700 0.051 0.000 1.144 685 E HN 0.656 nan 8.360 nan 0.000 0.397 686 G N 0.860 109.695 108.800 0.059 0.000 2.500 686 G HA2 0.258 4.218 3.960 -0.000 0.000 0.299 686 G HA3 0.258 4.218 3.960 -0.000 0.000 0.299 686 G C -1.611 173.322 174.900 0.054 0.000 1.242 686 G CA -0.642 44.486 45.100 0.047 0.000 0.859 686 G HN 0.395 nan 8.290 nan 0.000 0.481 687 Q N -0.558 119.251 119.800 0.014 0.000 2.294 687 Q HA 0.484 4.824 4.340 -0.000 0.000 0.264 687 Q C -1.260 174.702 176.000 -0.064 0.000 0.992 687 Q CA -0.523 55.260 55.803 -0.035 0.000 0.747 687 Q CB 2.119 30.833 28.738 -0.039 0.000 1.262 687 Q HN 0.548 nan 8.270 nan 0.000 0.452 688 c N 3.431 121.979 118.600 -0.087 0.000 2.370 688 c HA 0.628 5.198 4.570 -0.000 0.000 0.354 688 c C -2.198 171.840 174.090 -0.086 0.000 1.218 688 c CA -1.344 54.936 56.329 -0.082 0.000 2.154 688 c CB 0.608 43.057 42.510 -0.102 0.000 2.391 688 c HN 0.566 nan 8.230 nan 0.000 0.540 689 P HA 0.350 nan 4.420 nan 0.000 0.300 689 P C -1.016 176.270 177.300 -0.022 0.000 1.356 689 P CA -0.134 62.936 63.100 -0.050 0.000 0.823 689 P CB 0.772 32.445 31.700 -0.045 0.000 0.934 690 V N 4.833 124.736 119.914 -0.019 0.000 2.439 690 V HA 0.517 4.637 4.120 -0.000 0.000 0.282 690 V C -0.064 176.064 176.094 0.057 0.000 1.039 690 V CA -0.084 62.220 62.300 0.008 0.000 0.913 690 V CB 0.686 32.504 31.823 -0.008 0.000 0.983 690 V HN 0.706 nan 8.190 nan 0.000 0.460 691 H N 2.130 121.144 119.070 -0.095 0.000 3.064 691 H HA 0.560 5.116 4.556 -0.000 0.000 0.352 691 H C -0.560 174.639 175.328 -0.214 0.000 1.260 691 H CA -0.292 55.655 56.048 -0.168 0.000 1.160 691 H CB 1.958 31.585 29.762 -0.225 0.000 1.879 691 H HN 0.696 nan 8.280 nan 0.000 0.544 692 S N 2.685 117.822 115.700 -0.938 0.000 2.462 692 S HA 0.236 4.706 4.470 -0.000 0.000 0.294 692 S C -0.200 173.947 174.600 -0.756 0.000 1.144 692 S CA -0.809 57.024 58.200 -0.612 0.000 1.088 692 S CB 0.671 63.635 63.200 -0.393 0.000 1.009 692 S HN 0.753 nan 8.310 nan 0.000 0.484 693 H N 2.380 121.336 119.070 -0.190 0.000 2.704 693 H HA 0.350 4.906 4.556 -0.000 0.000 0.315 693 H C -0.026 175.290 175.328 -0.020 0.000 1.117 693 H CA 0.021 56.029 56.048 -0.066 0.000 1.129 693 H CB -0.461 29.310 29.762 0.014 0.000 1.439 693 H HN 0.824 nan 8.280 nan 0.000 0.528 694 S N -0.800 114.908 115.700 0.014 0.000 2.584 694 S HA 0.073 4.543 4.470 -0.000 0.000 0.280 694 S C 0.849 175.444 174.600 -0.008 0.000 1.162 694 S CA -0.625 57.602 58.200 0.045 0.000 0.951 694 S CB 1.510 64.769 63.200 0.099 0.000 1.108 694 S HN 0.189 nan 8.310 nan 0.000 0.464 695 S N 1.004 116.713 115.700 0.014 0.000 2.507 695 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 695 S C 1.784 176.379 174.600 -0.008 0.000 0.988 695 S CA 1.146 59.347 58.200 0.002 0.000 0.944 695 S CB -1.241 61.982 63.200 0.039 0.000 0.762 695 S HN 1.257 nan 8.310 nan 0.000 0.526 696 T N -1.096 113.465 114.554 0.012 0.000 3.077 696 T HA 0.437 4.787 4.350 -0.000 0.000 0.269 696 T C 0.511 175.183 174.700 -0.046 0.000 1.146 696 T CA 0.578 62.694 62.100 0.027 0.000 1.091 696 T CB -0.476 68.448 68.868 0.094 0.000 0.892 696 T HN 0.854 nan 8.240 nan 0.000 0.533 697 A N 0.485 123.207 122.820 -0.163 0.000 2.605 697 A HA 0.656 4.976 4.320 -0.000 0.000 0.294 697 A C -0.332 177.077 177.584 -0.292 0.000 1.062 697 A CA -0.594 51.243 52.037 -0.333 0.000 0.682 697 A CB 1.233 19.656 19.000 -0.963 0.000 1.278 697 A HN 0.659 nan 8.150 nan 0.000 0.410 698 T N -0.427 114.019 114.554 -0.181 0.000 2.912 698 T HA 0.705 5.055 4.350 -0.000 0.000 0.299 698 T C -0.652 174.064 174.700 0.027 0.000 1.052 698 T CA -0.626 61.412 62.100 -0.102 0.000 0.996 698 T CB 0.871 69.720 68.868 -0.030 0.000 1.070 698 T HN 0.656 nan 8.240 nan 0.000 0.465 699 L N 2.590 123.827 121.223 0.023 0.000 2.375 699 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 699 L C 2.074 179.020 176.870 0.127 0.000 1.107 699 L CA -0.797 54.106 54.840 0.105 0.000 0.806 699 L CB 1.182 43.265 42.059 0.041 0.000 1.146 699 L HN 0.872 nan 8.230 nan 0.000 0.447 700 Q N 1.203 121.042 119.800 0.066 0.000 2.172 700 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 700 Q C -0.164 175.739 176.000 -0.161 0.000 0.964 700 Q CA 1.104 56.753 55.803 -0.256 0.000 0.855 700 Q CB 0.462 28.706 28.738 -0.823 0.000 0.918 700 Q HN 0.638 nan 8.270 nan 0.000 0.444 701 E N -0.906 119.255 120.200 -0.065 0.000 2.244 701 E HA 0.165 4.515 4.350 -0.000 0.000 0.266 701 E C -0.157 176.431 176.600 -0.020 0.000 0.914 701 E CA 0.079 56.451 56.400 -0.047 0.000 0.794 701 E CB 1.959 31.638 29.700 -0.035 0.000 1.210 701 E HN 0.163 nan 8.360 nan 0.000 0.414 702 S N -0.539 115.142 115.700 -0.031 0.000 2.520 702 S HA 0.051 4.521 4.470 -0.000 0.000 0.219 702 S C 0.689 175.258 174.600 -0.052 0.000 1.028 702 S CA -0.239 57.945 58.200 -0.027 0.000 0.921 702 S CB 0.167 63.346 63.200 -0.034 0.000 0.844 702 S HN 0.543 nan 8.310 nan 0.000 0.495 703 T N -0.398 114.109 114.554 -0.079 0.000 2.908 703 T HA 0.806 5.156 4.350 -0.000 0.000 0.290 703 T C -0.925 173.678 174.700 -0.162 0.000 1.034 703 T CA -0.771 61.253 62.100 -0.126 0.000 1.010 703 T CB 1.979 70.749 68.868 -0.163 0.000 1.068 703 T HN 0.058 nan 8.240 nan 0.000 0.481 704 V N 1.766 121.559 119.914 -0.202 0.000 2.851 704 V HA 0.338 4.458 4.120 -0.000 0.000 0.307 704 V C -0.860 175.099 176.094 -0.225 0.000 1.129 704 V CA -1.027 61.162 62.300 -0.186 0.000 0.932 704 V CB 2.105 33.884 31.823 -0.075 0.000 1.024 704 V HN 0.988 nan 8.190 nan 0.000 0.426 705 H N 3.174 122.248 119.070 0.008 0.000 3.109 705 H HA 0.247 4.803 4.556 -0.000 0.000 0.266 705 H C -0.129 175.221 175.328 0.037 0.000 1.334 705 H CA -0.096 55.961 56.048 0.015 0.000 1.456 705 H CB 0.943 30.715 29.762 0.016 0.000 1.587 705 H HN 0.332 nan 8.280 nan 0.000 0.500 706 V N 6.137 126.112 119.914 0.103 0.000 2.485 706 V HA -0.017 4.103 4.120 -0.000 0.000 0.287 706 V C 0.940 177.135 176.094 0.168 0.000 1.022 706 V CA 0.207 62.581 62.300 0.123 0.000 1.067 706 V CB 0.114 31.943 31.823 0.011 0.000 0.967 706 V HN 0.498 nan 8.190 nan 0.000 0.479 707 L N 3.902 125.253 121.223 0.213 0.000 2.421 707 L HA 0.484 4.824 4.340 -0.000 0.000 0.267 707 L C 1.266 178.225 176.870 0.147 0.000 1.036 707 L CA -0.715 54.211 54.840 0.142 0.000 0.829 707 L CB 0.805 42.918 42.059 0.091 0.000 1.437 707 L HN 0.512 nan 8.230 nan 0.000 0.488 708 E N -0.403 119.838 120.200 0.067 0.000 2.371 708 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 708 E C 1.516 178.082 176.600 -0.057 0.000 1.012 708 E CA 0.345 56.762 56.400 0.029 0.000 0.860 708 E CB 0.202 29.913 29.700 0.018 0.000 0.811 708 E HN 0.415 nan 8.360 nan 0.000 0.502 709 K N 0.207 120.569 120.400 -0.062 0.000 2.089 709 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 709 K C 1.255 177.700 176.600 -0.260 0.000 1.048 709 K CA 1.131 57.350 56.287 -0.113 0.000 0.926 709 K CB -0.229 32.232 32.500 -0.066 0.000 0.714 709 K HN 0.275 nan 8.250 nan 0.000 0.448 710 G N 0.524 109.013 108.800 -0.519 0.000 2.203 710 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.231 710 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.231 710 G C -0.333 174.131 174.900 -0.726 0.000 1.058 710 G CA -0.013 44.388 45.100 -1.167 0.000 0.781 710 G HN 0.548 nan 8.290 nan 0.000 0.496 711 A N -0.680 121.950 122.820 -0.316 0.000 2.442 711 A HA 0.788 5.108 4.320 -0.000 0.000 0.284 711 A C -0.662 177.009 177.584 0.144 0.000 1.058 711 A CA -0.298 51.724 52.037 -0.025 0.000 0.738 711 A CB 2.139 21.115 19.000 -0.040 0.000 1.242 711 A HN 1.324 nan 8.150 nan 0.000 0.421 712 V N 2.893 122.935 119.914 0.212 0.000 2.443 712 V HA 0.594 4.714 4.120 -0.000 0.000 0.293 712 V C 0.247 176.389 176.094 0.080 0.000 1.021 712 V CA -0.162 62.235 62.300 0.162 0.000 0.848 712 V CB 2.054 33.982 31.823 0.175 0.000 0.998 712 V HN 1.046 nan 8.190 nan 0.000 0.424 713 T N 2.694 117.268 114.554 0.033 0.000 2.767 713 T HA 0.809 5.159 4.350 -0.000 0.000 0.288 713 T C -0.604 174.041 174.700 -0.091 0.000 0.963 713 T CA -0.597 61.485 62.100 -0.031 0.000 1.019 713 T CB 1.486 70.321 68.868 -0.055 0.000 0.923 713 T HN 0.318 nan 8.240 nan 0.000 0.468 714 V N 3.466 123.312 119.914 -0.113 0.000 2.925 714 V HA 0.443 4.563 4.120 -0.000 0.000 0.311 714 V C -0.558 175.452 176.094 -0.140 0.000 1.104 714 V CA -1.084 61.158 62.300 -0.098 0.000 0.954 714 V CB 2.070 33.915 31.823 0.038 0.000 1.022 714 V HN 0.929 nan 8.190 nan 0.000 0.427 715 H N 3.751 122.875 119.070 0.090 0.000 2.463 715 H HA 0.671 5.227 4.556 -0.000 0.000 0.332 715 H C -0.772 174.658 175.328 0.169 0.000 1.127 715 H CA -0.123 55.959 56.048 0.057 0.000 1.238 715 H CB 1.914 31.629 29.762 -0.078 0.000 1.478 715 H HN 0.649 nan 8.280 nan 0.000 0.499 716 F N -0.492 119.583 119.950 0.208 0.000 2.692 716 F HA 0.639 5.166 4.527 -0.000 0.000 0.320 716 F C -0.810 175.113 175.800 0.204 0.000 1.123 716 F CA -1.173 56.923 58.000 0.161 0.000 0.961 716 F CB 1.542 40.527 39.000 -0.025 0.000 1.383 716 F HN 0.388 nan 8.300 nan 0.000 0.483 717 S N 0.022 115.882 115.700 0.266 0.000 2.541 717 S HA 0.874 5.344 4.470 -0.000 0.000 0.280 717 S C -0.818 173.817 174.600 0.057 0.000 1.112 717 S CA 0.065 58.277 58.200 0.020 0.000 0.925 717 S CB 1.600 64.654 63.200 -0.243 0.000 1.067 717 S HN 1.336 nan 8.310 nan 0.000 0.479 718 T N -2.001 112.575 114.554 0.038 0.000 2.618 718 T HA 0.865 5.215 4.350 -0.000 0.000 0.286 718 T C -0.377 174.351 174.700 0.046 0.000 1.027 718 T CA -0.472 61.664 62.100 0.060 0.000 1.063 718 T CB 1.175 70.138 68.868 0.158 0.000 1.440 718 T HN 1.855 nan 8.240 nan 0.000 0.505 719 A N 0.809 123.679 122.820 0.083 0.000 3.214 719 A HA 0.681 5.001 4.320 -0.000 0.000 0.203 719 A C 0.021 177.685 177.584 0.133 0.000 0.960 719 A CA 0.008 52.108 52.037 0.105 0.000 1.113 719 A CB -0.467 18.570 19.000 0.061 0.000 1.280 719 A HN 1.601 nan 8.150 nan 0.000 0.573 720 S N -1.085 114.708 115.700 0.155 0.000 2.607 720 S HA 0.823 5.293 4.470 -0.000 0.000 0.273 720 S C -2.514 172.159 174.600 0.121 0.000 1.148 720 S CA -0.907 57.366 58.200 0.122 0.000 0.833 720 S CB 1.780 65.045 63.200 0.109 0.000 1.130 720 S HN -0.027 nan 8.310 nan 0.000 0.470 721 P HA 0.156 nan 4.420 nan 0.000 0.214 721 P C -0.343 176.998 177.300 0.067 0.000 1.163 721 P CA 0.947 64.061 63.100 0.023 0.000 0.881 721 P CB 0.001 31.679 31.700 -0.037 0.000 0.775 722 Q N -0.013 119.823 119.800 0.060 0.000 2.523 722 Q HA 0.625 4.965 4.340 -0.000 0.000 0.251 722 Q C -0.814 175.235 176.000 0.080 0.000 1.033 722 Q CA -0.603 55.239 55.803 0.066 0.000 0.746 722 Q CB 1.557 30.316 28.738 0.036 0.000 1.189 722 Q HN 0.104 nan 8.270 nan 0.000 0.508 723 A N 2.594 125.493 122.820 0.131 0.000 2.286 723 A HA 0.574 4.894 4.320 -0.000 0.000 0.286 723 A C -0.221 177.427 177.584 0.107 0.000 1.097 723 A CA -0.517 51.621 52.037 0.169 0.000 0.821 723 A CB 0.644 19.820 19.000 0.293 0.000 1.076 723 A HN 0.574 nan 8.150 nan 0.000 0.490 724 N N 0.626 119.390 118.700 0.108 0.000 2.540 724 N HA 0.563 5.303 4.740 -0.000 0.000 0.275 724 N C -1.671 173.877 175.510 0.062 0.000 1.053 724 N CA -0.070 52.968 53.050 -0.019 0.000 0.876 724 N CB 1.172 39.648 38.487 -0.018 0.000 1.284 724 N HN 0.545 nan 8.380 nan 0.000 0.518 725 F N 0.346 120.258 119.950 -0.064 0.000 2.576 725 F HA 0.683 5.210 4.527 -0.000 0.000 0.313 725 F C -0.475 175.283 175.800 -0.070 0.000 1.078 725 F CA -1.158 56.798 58.000 -0.072 0.000 0.921 725 F CB 1.154 40.087 39.000 -0.111 0.000 1.232 725 F HN 0.064 nan 8.300 nan 0.000 0.459 726 I N 4.016 124.667 120.570 0.135 0.000 2.287 726 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 726 I C -0.478 175.735 176.117 0.159 0.000 1.069 726 I CA -0.827 60.523 61.300 0.083 0.000 1.237 726 I CB 1.012 39.063 38.000 0.085 0.000 1.418 726 I HN 0.431 nan 8.210 nan 0.000 0.481 727 V N 5.299 125.284 119.914 0.118 0.000 2.732 727 V HA 0.297 4.417 4.120 -0.000 0.000 0.297 727 V C 0.440 176.599 176.094 0.107 0.000 1.060 727 V CA -0.208 62.156 62.300 0.106 0.000 1.038 727 V CB 1.743 33.623 31.823 0.095 0.000 1.003 727 V HN 0.859 nan 8.190 nan 0.000 0.481 728 S N 5.061 120.826 115.700 0.107 0.000 2.707 728 S HA 0.705 5.175 4.470 -0.000 0.000 0.303 728 S C -0.967 173.671 174.600 0.063 0.000 1.132 728 S CA -0.779 57.503 58.200 0.136 0.000 1.046 728 S CB 0.918 64.322 63.200 0.339 0.000 1.004 728 S HN 0.447 nan 8.310 nan 0.000 0.483 729 L N 1.975 123.205 121.223 0.012 0.000 2.454 729 L HA 0.397 4.737 4.340 -0.000 0.000 0.256 729 L C 1.534 178.389 176.870 -0.026 0.000 1.136 729 L CA -1.128 53.687 54.840 -0.041 0.000 0.804 729 L CB 0.309 42.292 42.059 -0.127 0.000 1.181 729 L HN 0.938 nan 8.230 nan 0.000 0.469 730 c N 1.244 119.814 118.600 -0.050 0.000 2.119 730 c HA -0.338 4.232 4.570 -0.000 0.000 0.221 730 c C 2.109 176.202 174.090 0.005 0.000 1.056 730 c CA 1.708 58.020 56.329 -0.029 0.000 1.803 730 c CB -1.429 41.051 42.510 -0.050 0.000 1.371 730 c HN 1.105 nan 8.230 nan 0.000 0.341 731 G N -0.202 108.596 108.800 -0.003 0.000 2.781 731 G HA2 0.163 4.123 3.960 -0.000 0.000 0.208 731 G HA3 0.163 4.123 3.960 -0.000 0.000 0.208 731 G C 0.346 175.252 174.900 0.010 0.000 1.099 731 G CA 0.124 45.231 45.100 0.012 0.000 0.776 731 G HN 0.500 nan 8.290 nan 0.000 0.532 732 K N 0.966 121.363 120.400 -0.004 0.000 2.126 732 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 732 K C -0.281 176.326 176.600 0.011 0.000 1.007 732 K CA 0.083 56.368 56.287 -0.004 0.000 0.928 732 K CB 1.269 33.759 32.500 -0.017 0.000 1.013 732 K HN 0.103 nan 8.250 nan 0.000 0.473 733 K N 0.210 120.613 120.400 0.005 0.000 2.469 733 K HA 0.418 4.738 4.320 -0.000 0.000 0.254 733 K C -0.271 176.329 176.600 0.000 0.000 0.939 733 K CA -0.649 55.647 56.287 0.016 0.000 0.812 733 K CB 2.123 34.619 32.500 -0.008 0.000 1.301 733 K HN 0.852 nan 8.250 nan 0.000 0.433 734 T N -2.614 111.939 114.554 -0.001 0.000 2.590 734 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 734 T C -0.676 173.989 174.700 -0.059 0.000 0.989 734 T CA -0.729 61.354 62.100 -0.028 0.000 1.091 734 T CB 1.537 70.388 68.868 -0.028 0.000 1.460 734 T HN 0.608 nan 8.240 nan 0.000 0.499 735 T N -1.412 113.080 114.554 -0.103 0.000 2.933 735 T HA 0.699 5.049 4.350 -0.000 0.000 0.305 735 T C -0.602 173.939 174.700 -0.266 0.000 1.092 735 T CA -0.783 61.208 62.100 -0.182 0.000 1.008 735 T CB 0.621 69.406 68.868 -0.139 0.000 1.102 735 T HN 1.002 nan 8.240 nan 0.000 0.469 736 c N 2.337 120.636 118.600 -0.502 0.000 2.719 736 c HA 0.947 5.517 4.570 -0.000 0.000 0.327 736 c C -0.287 173.493 174.090 -0.517 0.000 1.238 736 c CA -0.705 55.296 56.329 -0.547 0.000 1.727 736 c CB 1.370 43.404 42.510 -0.794 0.000 2.256 736 c HN 1.025 nan 8.230 nan 0.000 0.489 737 N N -0.041 118.484 118.700 -0.291 0.000 2.504 737 N HA 0.802 5.542 4.740 -0.000 0.000 0.268 737 N C -1.169 174.323 175.510 -0.030 0.000 1.184 737 N CA 0.045 53.002 53.050 -0.155 0.000 0.875 737 N CB 2.134 40.557 38.487 -0.107 0.000 1.630 737 N HN 1.193 nan 8.380 nan 0.000 0.486 738 A N 0.707 123.548 122.820 0.035 0.000 2.489 738 A HA 0.526 4.846 4.320 -0.000 0.000 0.293 738 A C -1.807 175.841 177.584 0.105 0.000 1.004 738 A CA -0.693 51.398 52.037 0.090 0.000 0.626 738 A CB 0.803 19.900 19.000 0.161 0.000 1.345 738 A HN 0.517 nan 8.150 nan 0.000 0.447 739 E N -0.195 120.065 120.200 0.099 0.000 2.183 739 E HA 0.607 4.957 4.350 -0.000 0.000 0.271 739 E C -0.823 175.847 176.600 0.118 0.000 0.919 739 E CA -0.575 55.879 56.400 0.090 0.000 0.781 739 E CB 1.774 31.508 29.700 0.056 0.000 1.140 739 E HN 0.719 nan 8.360 nan 0.000 0.402 740 c N 0.000 118.678 118.600 0.130 0.000 2.653 740 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 740 c CA 0.000 56.444 56.329 0.191 0.000 1.963 740 c CB 0.000 42.656 42.510 0.243 0.000 2.134 740 c HN 0.000 nan 8.230 nan 0.000 0.568